REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tyw_1_A DATA FIRST_RESID 113 DATA SEQUENCE YSIEADKKFK YSVKLSDYPT LQDAASAAVD GLLIDRDYNF YGGETVDFGG DATA SEQUENCE KVLTIECKAK FIGDGNLIFT KLGKGSRIAG VFMESTTTPW VIKPWTDDNQ DATA SEQUENCE WLTDAAAVVA TLKQSKTDGY QPTVSDYVKF PGIETLLPPN AKGQNITSTL DATA SEQUENCE EIRECIGVEV HRASGLMAGF LFRGCHFCKM VDANNPSGGK DGIITFENLS DATA SEQUENCE GDWGKGNYVI GGRTSYGSVS SAQFLRNNGG FERDGGVIGF TSYRAGESGV DATA SEQUENCE KTWQGTVGST TSRNYNLQFR DSVVIYPVWD GFDLGADTXX XXXXDRPGDY DATA SEQUENCE PITQYPLHQL PLNHLIDNLL VRGALGVGFG MDGKGMYVSN ITVEDCAGSG DATA SEQUENCE AYLLTHESVF TNIAIIDTNT KDFQANQIYI SGACRVNGLR LIGIRSXXXX DATA SEQUENCE XLTIDAPNST VSGITGMVDP SRINVANLAE EGLGNIRANS FGYDSAAIKL DATA SEQUENCE RIHKLSKTLD SGALYSHING GAGSGSAYTQ LTAISGSTPD AVSLKVNHKD DATA SEQUENCE CRGAEIPFVP DIASDDFIKD SSCFLPYWEN NSTSLKALVK KPNGELVRLT DATA SEQUENCE LATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 113 Y HA 0.000 nan 4.550 nan 0.000 0.201 113 Y C 0.000 175.919 175.900 0.031 0.000 1.272 113 Y CA 0.000 58.113 58.100 0.022 0.000 1.940 113 Y CB 0.000 38.480 38.460 0.034 0.000 1.050 114 S N 1.327 117.008 115.700 -0.032 0.000 2.383 114 S HA -0.153 4.317 4.470 0.000 0.000 0.229 114 S C 1.726 176.250 174.600 -0.126 0.000 1.030 114 S CA 1.561 59.708 58.200 -0.088 0.000 1.002 114 S CB -0.543 62.670 63.200 0.022 0.000 0.829 114 S HN 0.382 nan 8.310 nan 0.000 0.467 115 I N 2.571 123.090 120.570 -0.084 0.000 2.179 115 I HA -0.127 4.043 4.170 0.000 0.000 0.242 115 I C 2.858 178.901 176.117 -0.124 0.000 1.088 115 I CA 1.723 62.983 61.300 -0.068 0.000 1.357 115 I CB -1.486 36.492 38.000 -0.036 0.000 1.051 115 I HN 0.558 nan 8.210 nan 0.000 0.409 116 E N 1.234 121.318 120.200 -0.193 0.000 2.047 116 E HA -0.190 4.160 4.350 0.000 0.000 0.191 116 E C 2.312 178.672 176.600 -0.399 0.000 0.987 116 E CA 1.414 57.663 56.400 -0.253 0.000 0.799 116 E CB 0.063 29.629 29.700 -0.224 0.000 0.752 116 E HN 0.377 nan 8.360 nan 0.000 0.449 117 A N 1.446 123.906 122.820 -0.600 0.000 1.908 117 A HA -0.219 4.101 4.320 0.000 0.000 0.218 117 A C 1.815 179.262 177.584 -0.228 0.000 1.181 117 A CA 1.956 53.667 52.037 -0.542 0.000 0.627 117 A CB -0.631 18.094 19.000 -0.459 0.000 0.818 117 A HN 0.302 nan 8.150 nan 0.000 0.445 118 D N -0.407 119.922 120.400 -0.118 0.000 2.263 118 D HA -0.090 4.550 4.640 0.000 0.000 0.208 118 D C 1.734 178.098 176.300 0.107 0.000 0.971 118 D CA 1.177 55.211 54.000 0.055 0.000 0.867 118 D CB -0.105 40.746 40.800 0.085 0.000 0.929 118 D HN 0.556 nan 8.370 nan 0.000 0.492 119 K N -0.074 120.300 120.400 -0.044 0.000 2.352 119 K HA 0.053 4.374 4.320 0.000 0.000 0.194 119 K C 1.637 178.180 176.600 -0.096 0.000 1.038 119 K CA 0.259 56.523 56.287 -0.037 0.000 1.023 119 K CB 0.501 32.961 32.500 -0.067 0.000 0.840 119 K HN 0.152 nan 8.250 nan 0.000 0.519 120 K N -0.400 119.837 120.400 -0.271 0.000 2.374 120 K HA 0.168 4.488 4.320 0.000 0.000 0.202 120 K C -0.281 176.102 176.600 -0.360 0.000 1.040 120 K CA -0.179 55.885 56.287 -0.372 0.000 1.085 120 K CB 0.384 32.551 32.500 -0.554 0.000 0.873 120 K HN -0.203 nan 8.250 nan 0.000 0.539 121 F N 2.115 122.067 119.950 0.004 0.000 2.492 121 F HA 0.390 4.918 4.527 0.000 0.000 0.327 121 F C 0.187 176.006 175.800 0.031 0.000 1.079 121 F CA -1.736 56.250 58.000 -0.023 0.000 0.967 121 F CB 1.588 40.523 39.000 -0.109 0.000 1.169 121 F HN -0.224 nan 8.300 nan 0.000 0.472 122 K N 1.782 122.341 120.400 0.264 0.000 2.368 122 K HA 0.172 4.492 4.320 0.000 0.000 0.282 122 K C -1.554 175.145 176.600 0.166 0.000 1.035 122 K CA 0.134 56.551 56.287 0.216 0.000 0.973 122 K CB -0.079 32.505 32.500 0.140 0.000 0.957 122 K HN 0.384 nan 8.250 nan 0.000 0.474 123 Y N 2.259 122.600 120.300 0.069 0.000 2.335 123 Y HA 0.361 4.911 4.550 0.000 0.000 0.331 123 Y C 0.431 176.356 175.900 0.043 0.000 1.094 123 Y CA 0.114 58.247 58.100 0.056 0.000 1.253 123 Y CB 1.462 39.949 38.460 0.046 0.000 1.203 123 Y HN 0.599 nan 8.280 nan 0.000 0.508 124 S N 2.772 118.547 115.700 0.125 0.000 2.563 124 S HA 0.647 5.117 4.470 0.000 0.000 0.279 124 S C -1.413 173.240 174.600 0.088 0.000 1.155 124 S CA -0.800 57.458 58.200 0.096 0.000 0.928 124 S CB 0.287 63.524 63.200 0.063 0.000 1.107 124 S HN 0.618 nan 8.310 nan 0.000 0.462 125 V N 2.247 122.224 119.914 0.106 0.000 2.850 125 V HA 0.871 4.992 4.120 0.000 0.000 0.315 125 V C -0.800 175.389 176.094 0.158 0.000 1.064 125 V CA -0.884 61.510 62.300 0.157 0.000 0.979 125 V CB 1.557 33.474 31.823 0.157 0.000 1.039 125 V HN 0.972 nan 8.190 nan 0.000 0.452 126 K N 2.605 123.140 120.400 0.225 0.000 2.378 126 K HA 0.545 4.866 4.320 0.000 0.000 0.252 126 K C 0.111 176.873 176.600 0.270 0.000 0.931 126 K CA -0.849 55.544 56.287 0.178 0.000 0.794 126 K CB 2.410 34.971 32.500 0.102 0.000 1.181 126 K HN 0.489 nan 8.250 nan 0.000 0.425 127 L N 2.696 124.049 121.223 0.218 0.000 2.129 127 L HA -0.237 4.103 4.340 0.000 0.000 0.212 127 L C 2.104 179.110 176.870 0.227 0.000 1.087 127 L CA 2.469 57.460 54.840 0.252 0.000 0.757 127 L CB -0.679 41.486 42.059 0.176 0.000 0.896 127 L HN 0.944 nan 8.230 nan 0.000 0.434 128 S N -2.171 113.611 115.700 0.137 0.000 2.469 128 S HA -0.146 4.324 4.470 0.000 0.000 0.238 128 S C 1.432 176.027 174.600 -0.008 0.000 0.998 128 S CA 1.158 59.402 58.200 0.073 0.000 0.957 128 S CB -0.557 62.669 63.200 0.044 0.000 0.764 128 S HN 0.527 nan 8.310 nan 0.000 0.514 129 D N -0.075 120.267 120.400 -0.098 0.000 2.339 129 D HA 0.226 4.866 4.640 0.000 0.000 0.217 129 D C -0.615 175.227 176.300 -0.763 0.000 1.050 129 D CA 0.329 54.066 54.000 -0.437 0.000 0.856 129 D CB 0.177 40.603 40.800 -0.622 0.000 0.922 129 D HN 0.498 nan 8.370 nan 0.000 0.518 130 Y N -0.411 119.923 120.300 0.057 0.000 2.536 130 Y HA 0.286 4.836 4.550 0.000 0.000 0.347 130 Y C -1.515 174.444 175.900 0.098 0.000 1.000 130 Y CA -1.981 56.156 58.100 0.062 0.000 1.051 130 Y CB 1.590 40.076 38.460 0.043 0.000 1.259 130 Y HN -0.289 nan 8.280 nan 0.000 0.468 131 P HA -0.021 nan 4.420 nan 0.000 0.221 131 P C 0.164 177.638 177.300 0.290 0.000 1.155 131 P CA 1.059 64.283 63.100 0.207 0.000 0.812 131 P CB 0.610 32.398 31.700 0.147 0.000 0.801 132 T N -3.883 110.838 114.554 0.278 0.000 2.901 132 T HA 0.361 4.711 4.350 0.000 0.000 0.293 132 T C 0.627 175.378 174.700 0.085 0.000 1.084 132 T CA -0.808 61.470 62.100 0.296 0.000 1.008 132 T CB 1.375 70.372 68.868 0.215 0.000 1.170 132 T HN -0.194 nan 8.240 nan 0.000 0.509 133 L N 0.810 121.951 121.223 -0.137 0.000 2.093 133 L HA 0.101 4.441 4.340 0.000 0.000 0.208 133 L C 2.649 179.346 176.870 -0.288 0.000 1.085 133 L CA 1.946 56.570 54.840 -0.360 0.000 0.755 133 L CB -1.199 40.500 42.059 -0.601 0.000 0.904 133 L HN 0.918 nan 8.230 nan 0.000 0.435 134 Q N -0.257 119.410 119.800 -0.221 0.000 2.084 134 Q HA -0.209 4.132 4.340 0.000 0.000 0.202 134 Q C 1.827 177.686 176.000 -0.236 0.000 0.978 134 Q CA 2.086 57.730 55.803 -0.265 0.000 0.844 134 Q CB -0.318 28.322 28.738 -0.163 0.000 0.898 134 Q HN 0.551 nan 8.270 nan 0.000 0.426 135 D N -0.306 120.006 120.400 -0.148 0.000 2.117 135 D HA -0.151 4.489 4.640 0.000 0.000 0.197 135 D C 1.614 177.626 176.300 -0.480 0.000 0.987 135 D CA 1.485 55.390 54.000 -0.158 0.000 0.829 135 D CB -0.260 40.576 40.800 0.059 0.000 0.961 135 D HN 0.420 nan 8.370 nan 0.000 0.460 136 A N 1.317 123.796 122.820 -0.568 0.000 1.877 136 A HA -0.059 4.261 4.320 0.000 0.000 0.216 136 A C 2.369 179.680 177.584 -0.453 0.000 1.186 136 A CA 2.250 53.810 52.037 -0.795 0.000 0.620 136 A CB -0.718 18.073 19.000 -0.349 0.000 0.822 136 A HN 0.239 nan 8.150 nan 0.000 0.443 137 A N -0.484 122.129 122.820 -0.346 0.000 1.908 137 A HA -0.090 4.230 4.320 0.000 0.000 0.218 137 A C 2.422 179.872 177.584 -0.224 0.000 1.181 137 A CA 2.136 54.000 52.037 -0.289 0.000 0.627 137 A CB -0.869 17.715 19.000 -0.694 0.000 0.818 137 A HN 0.464 nan 8.150 nan 0.000 0.445 138 S N -0.274 115.275 115.700 -0.250 0.000 2.402 138 S HA 0.019 4.489 4.470 0.000 0.000 0.229 138 S C 2.138 176.663 174.600 -0.124 0.000 1.021 138 S CA 1.072 59.174 58.200 -0.164 0.000 0.974 138 S CB -0.307 62.810 63.200 -0.139 0.000 0.800 138 S HN 0.791 nan 8.310 nan 0.000 0.484 139 A N 1.240 123.947 122.820 -0.188 0.000 2.072 139 A HA 0.556 4.876 4.320 0.000 0.000 0.216 139 A C 1.207 178.765 177.584 -0.043 0.000 1.156 139 A CA 0.511 52.482 52.037 -0.110 0.000 0.701 139 A CB -0.552 18.344 19.000 -0.173 0.000 0.816 139 A HN 0.477 nan 8.150 nan 0.000 0.458 140 A N -0.615 122.166 122.820 -0.066 0.000 2.498 140 A HA 0.425 4.745 4.320 0.000 0.000 0.239 140 A C 0.948 178.550 177.584 0.030 0.000 1.068 140 A CA 0.460 52.500 52.037 0.005 0.000 0.766 140 A CB 0.455 19.464 19.000 0.015 0.000 1.003 140 A HN 0.495 nan 8.150 nan 0.000 0.497 141 V N 0.905 120.853 119.914 0.057 0.000 3.137 141 V HA 0.094 4.214 4.120 0.000 0.000 0.236 141 V C 1.302 177.404 176.094 0.012 0.000 1.260 141 V CA 1.405 63.719 62.300 0.024 0.000 1.244 141 V CB 0.244 32.078 31.823 0.018 0.000 1.016 141 V HN 1.004 nan 8.190 nan 0.000 0.477 142 D N -0.284 120.149 120.400 0.055 0.000 3.093 142 D HA 0.226 4.866 4.640 0.000 0.000 0.206 142 D C 0.922 177.251 176.300 0.047 0.000 1.512 142 D CA 1.124 55.150 54.000 0.044 0.000 1.420 142 D CB 0.653 41.496 40.800 0.073 0.000 1.166 142 D HN 0.295 nan 8.370 nan 0.000 0.285 143 G N 0.493 109.338 108.800 0.075 0.000 2.434 143 G HA2 0.563 4.523 3.960 0.000 0.000 0.330 143 G HA3 0.563 4.523 3.960 0.000 0.000 0.330 143 G C -1.494 173.441 174.900 0.058 0.000 1.155 143 G CA -0.299 44.835 45.100 0.056 0.000 0.917 143 G HN 0.238 nan 8.290 nan 0.000 0.493 144 L N 1.333 122.584 121.223 0.047 0.000 2.482 144 L HA 0.612 4.952 4.340 0.000 0.000 0.269 144 L C -1.401 175.508 176.870 0.064 0.000 0.967 144 L CA -0.923 53.950 54.840 0.056 0.000 0.851 144 L CB 1.821 43.910 42.059 0.051 0.000 1.242 144 L HN 0.444 nan 8.230 nan 0.000 0.404 145 L N 6.244 127.510 121.223 0.072 0.000 2.272 145 L HA 0.598 4.938 4.340 0.000 0.000 0.289 145 L C -0.868 176.048 176.870 0.076 0.000 1.032 145 L CA -0.171 54.708 54.840 0.065 0.000 0.810 145 L CB 1.081 43.172 42.059 0.054 0.000 1.205 145 L HN 0.468 nan 8.230 nan 0.000 0.422 146 I N 5.806 126.411 120.570 0.059 0.000 2.269 146 I HA 0.206 4.376 4.170 0.000 0.000 0.293 146 I C 0.308 176.437 176.117 0.020 0.000 1.106 146 I CA -0.118 61.209 61.300 0.045 0.000 1.248 146 I CB 0.331 38.308 38.000 -0.038 0.000 1.444 146 I HN 0.678 nan 8.210 nan 0.000 0.497 147 D N 5.688 126.117 120.400 0.049 0.000 2.395 147 D HA 0.054 4.694 4.640 0.000 0.000 0.213 147 D C 0.465 176.790 176.300 0.043 0.000 1.110 147 D CA -0.202 53.819 54.000 0.036 0.000 0.835 147 D CB 0.544 41.367 40.800 0.038 0.000 0.965 147 D HN 0.578 nan 8.370 nan 0.000 0.505 148 R N -0.623 119.919 120.500 0.071 0.000 2.668 148 R HA 0.444 4.784 4.340 0.000 0.000 0.272 148 R C -1.386 174.989 176.300 0.126 0.000 1.019 148 R CA -0.802 55.351 56.100 0.088 0.000 0.894 148 R CB 0.849 31.216 30.300 0.111 0.000 1.228 148 R HN -0.368 nan 8.270 nan 0.000 0.460 149 D N 1.413 121.877 120.400 0.108 0.000 2.443 149 D HA 0.003 4.643 4.640 0.000 0.000 0.239 149 D C -1.095 175.369 176.300 0.273 0.000 1.136 149 D CA 0.750 54.838 54.000 0.147 0.000 0.879 149 D CB 0.492 41.347 40.800 0.093 0.000 1.195 149 D HN 0.436 nan 8.370 nan 0.000 0.443 150 Y N 1.889 122.329 120.300 0.234 0.000 2.329 150 Y HA 0.205 4.755 4.550 0.000 0.000 0.328 150 Y C -0.615 175.489 175.900 0.341 0.000 0.992 150 Y CA -0.867 57.423 58.100 0.316 0.000 1.151 150 Y CB 0.905 39.650 38.460 0.475 0.000 1.150 150 Y HN 0.194 nan 8.280 nan 0.000 0.450 151 N N 7.341 125.900 118.700 -0.235 0.000 2.408 151 N HA 0.199 4.939 4.740 0.000 0.000 0.257 151 N C -1.088 174.241 175.510 -0.302 0.000 1.064 151 N CA 0.003 52.936 53.050 -0.194 0.000 0.952 151 N CB 0.876 39.255 38.487 -0.180 0.000 1.093 151 N HN 0.545 nan 8.380 nan 0.000 0.490 152 F N 1.056 120.949 119.950 -0.094 0.000 2.483 152 F HA 0.596 5.124 4.527 0.000 0.000 0.329 152 F C -0.299 175.485 175.800 -0.027 0.000 1.064 152 F CA -1.487 56.468 58.000 -0.074 0.000 0.986 152 F CB 0.428 39.431 39.000 0.006 0.000 1.218 152 F HN 0.319 nan 8.300 nan 0.000 0.484 153 Y N 0.158 120.549 120.300 0.152 0.000 2.387 153 Y HA 0.767 5.317 4.550 0.000 0.000 0.330 153 Y C 0.380 176.410 175.900 0.218 0.000 1.133 153 Y CA -2.108 56.020 58.100 0.046 0.000 1.152 153 Y CB 0.513 38.992 38.460 0.031 0.000 1.215 153 Y HN 1.020 nan 8.280 nan 0.000 0.466 154 G N 0.850 109.810 108.800 0.267 0.000 2.254 154 G HA2 0.368 4.329 3.960 0.000 0.000 0.253 154 G HA3 0.368 4.329 3.960 0.000 0.000 0.253 154 G C 0.902 175.930 174.900 0.214 0.000 1.246 154 G CA 0.121 45.360 45.100 0.233 0.000 0.946 154 G HN 1.920 nan 8.290 nan 0.000 0.474 155 G N 1.440 110.299 108.800 0.097 0.000 2.176 155 G HA2 -0.253 3.707 3.960 0.000 0.000 0.232 155 G HA3 -0.253 3.707 3.960 0.000 0.000 0.232 155 G C 0.390 175.268 174.900 -0.037 0.000 0.986 155 G CA 0.348 45.480 45.100 0.053 0.000 0.643 155 G HN 0.975 nan 8.290 nan 0.000 0.522 156 E N 1.404 121.427 120.200 -0.295 0.000 2.480 156 E HA 0.383 4.733 4.350 0.000 0.000 0.258 156 E C -0.159 176.310 176.600 -0.220 0.000 0.984 156 E CA 0.614 56.695 56.400 -0.531 0.000 0.930 156 E CB 0.209 29.393 29.700 -0.859 0.000 0.936 156 E HN 0.186 nan 8.360 nan 0.000 0.466 157 T N 3.828 118.313 114.554 -0.115 0.000 2.797 157 T HA 0.406 4.756 4.350 0.000 0.000 0.279 157 T C -0.802 173.832 174.700 -0.110 0.000 0.991 157 T CA -0.690 61.366 62.100 -0.074 0.000 0.979 157 T CB 1.423 70.271 68.868 -0.033 0.000 0.943 157 T HN 0.230 nan 8.240 nan 0.000 0.444 158 V N 3.050 122.881 119.914 -0.138 0.000 2.495 158 V HA 0.439 4.559 4.120 0.000 0.000 0.298 158 V C -0.446 175.384 176.094 -0.439 0.000 1.031 158 V CA -0.897 61.173 62.300 -0.384 0.000 0.871 158 V CB 1.897 33.337 31.823 -0.638 0.000 0.988 158 V HN 0.830 nan 8.190 nan 0.000 0.432 159 D N 3.189 123.312 120.400 -0.462 0.000 2.349 159 D HA 0.352 4.992 4.640 0.000 0.000 0.232 159 D C -0.041 175.990 176.300 -0.449 0.000 1.071 159 D CA -0.413 53.407 54.000 -0.300 0.000 0.832 159 D CB 1.294 41.996 40.800 -0.164 0.000 1.086 159 D HN 0.369 nan 8.370 nan 0.000 0.504 160 F N 1.594 121.469 119.950 -0.126 0.000 2.692 160 F HA 0.238 4.765 4.527 0.000 0.000 0.303 160 F C 2.116 177.866 175.800 -0.084 0.000 1.114 160 F CA 0.024 57.944 58.000 -0.133 0.000 1.361 160 F CB 0.131 39.036 39.000 -0.160 0.000 1.063 160 F HN 0.643 nan 8.300 nan 0.000 0.550 161 G N 0.586 109.405 108.800 0.032 0.000 2.296 161 G HA2 -0.170 3.790 3.960 0.000 0.000 0.282 161 G HA3 -0.170 3.790 3.960 0.000 0.000 0.282 161 G C 1.378 176.302 174.900 0.040 0.000 1.014 161 G CA 0.431 45.542 45.100 0.019 0.000 0.812 161 G HN 1.133 nan 8.290 nan 0.000 0.508 162 G N -1.575 107.265 108.800 0.067 0.000 2.155 162 G HA2 -0.317 3.643 3.960 0.000 0.000 0.257 162 G HA3 -0.317 3.643 3.960 0.000 0.000 0.257 162 G C 0.431 175.356 174.900 0.042 0.000 0.983 162 G CA 1.152 46.284 45.100 0.053 0.000 0.676 162 G HN 0.997 nan 8.290 nan 0.000 0.528 163 K N -0.062 120.369 120.400 0.052 0.000 2.270 163 K HA 0.451 4.771 4.320 0.000 0.000 0.276 163 K C 0.486 177.091 176.600 0.009 0.000 1.023 163 K CA -0.518 55.786 56.287 0.029 0.000 0.955 163 K CB 1.793 34.315 32.500 0.037 0.000 0.975 163 K HN 0.008 nan 8.250 nan 0.000 0.471 164 V N 5.680 125.592 119.914 -0.003 0.000 2.338 164 V HA 0.136 4.256 4.120 0.000 0.000 0.255 164 V C 0.011 176.091 176.094 -0.024 0.000 1.082 164 V CA -0.218 62.073 62.300 -0.014 0.000 0.951 164 V CB -0.681 31.137 31.823 -0.008 0.000 1.102 164 V HN 0.523 nan 8.190 nan 0.000 0.489 165 L N 3.714 124.906 121.223 -0.052 0.000 2.334 165 L HA 0.629 4.969 4.340 0.000 0.000 0.272 165 L C 0.336 177.171 176.870 -0.058 0.000 1.020 165 L CA -0.417 54.389 54.840 -0.057 0.000 0.812 165 L CB 2.060 44.062 42.059 -0.094 0.000 1.264 165 L HN 0.370 nan 8.230 nan 0.000 0.439 166 T N 2.849 117.384 114.554 -0.032 0.000 2.874 166 T HA 0.521 4.871 4.350 0.000 0.000 0.321 166 T C -0.122 174.572 174.700 -0.011 0.000 1.075 166 T CA -0.214 61.872 62.100 -0.023 0.000 0.966 166 T CB 0.162 69.024 68.868 -0.011 0.000 1.001 166 T HN 0.239 nan 8.240 nan 0.000 0.476 167 I N 2.996 123.559 120.570 -0.012 0.000 2.304 167 I HA 0.294 4.465 4.170 0.000 0.000 0.291 167 I C 0.580 176.729 176.117 0.053 0.000 1.018 167 I CA -0.486 60.829 61.300 0.025 0.000 1.260 167 I CB 0.963 38.980 38.000 0.028 0.000 1.390 167 I HN 0.515 nan 8.210 nan 0.000 0.475 168 E N 6.296 126.526 120.200 0.051 0.000 2.113 168 E HA 0.373 4.723 4.350 0.000 0.000 0.273 168 E C -1.379 175.248 176.600 0.045 0.000 0.924 168 E CA -0.658 55.769 56.400 0.045 0.000 0.764 168 E CB 1.047 30.766 29.700 0.032 0.000 1.104 168 E HN 0.632 nan 8.360 nan 0.000 0.406 169 C N 4.778 124.103 119.300 0.042 0.000 2.295 169 C HA 0.382 4.842 4.460 0.000 0.000 0.331 169 C C 0.701 175.688 174.990 -0.005 0.000 1.280 169 C CA -0.620 58.398 59.018 -0.001 0.000 1.746 169 C CB 0.209 27.938 27.740 -0.020 0.000 2.328 169 C HN 0.800 nan 8.230 nan 0.000 0.521 170 K N 1.278 121.663 120.400 -0.026 0.000 2.564 170 K HA 0.498 4.819 4.320 0.000 0.000 0.201 170 K C 0.034 176.605 176.600 -0.049 0.000 1.086 170 K CA 0.083 56.356 56.287 -0.023 0.000 1.062 170 K CB 0.822 33.318 32.500 -0.008 0.000 0.849 170 K HN 0.791 nan 8.250 nan 0.000 0.529 171 A N 0.827 123.598 122.820 -0.081 0.000 2.568 171 A HA 0.577 4.897 4.320 0.000 0.000 0.291 171 A C -1.461 176.042 177.584 -0.135 0.000 1.159 171 A CA -0.866 51.116 52.037 -0.091 0.000 0.679 171 A CB 1.152 20.126 19.000 -0.044 0.000 1.285 171 A HN 0.060 nan 8.150 nan 0.000 0.428 172 K N -0.322 120.036 120.400 -0.070 0.000 2.123 172 K HA 0.648 4.968 4.320 0.000 0.000 0.248 172 K C -1.693 174.967 176.600 0.100 0.000 0.969 172 K CA -0.266 56.045 56.287 0.040 0.000 0.882 172 K CB 0.980 33.571 32.500 0.152 0.000 1.080 172 K HN 0.375 nan 8.250 nan 0.000 0.441 173 F N 2.124 122.285 119.950 0.352 0.000 2.361 173 F HA 0.399 4.927 4.527 0.000 0.000 0.364 173 F C 0.032 176.105 175.800 0.455 0.000 1.117 173 F CA -0.967 57.293 58.000 0.433 0.000 1.071 173 F CB 0.550 39.739 39.000 0.316 0.000 1.188 173 F HN 0.192 nan 8.300 nan 0.000 0.464 174 I N 3.059 123.944 120.570 0.525 0.000 2.362 174 I HA 0.791 4.961 4.170 0.000 0.000 0.289 174 I C 0.276 176.216 176.117 -0.296 0.000 0.994 174 I CA -0.415 60.992 61.300 0.178 0.000 1.158 174 I CB 1.532 39.591 38.000 0.099 0.000 1.315 174 I HN 0.669 nan 8.210 nan 0.000 0.451 175 G N 4.178 112.689 108.800 -0.480 0.000 2.361 175 G HA2 0.179 4.139 3.960 0.000 0.000 0.299 175 G HA3 0.179 4.139 3.960 0.000 0.000 0.299 175 G C -2.094 172.503 174.900 -0.505 0.000 1.544 175 G CA -0.829 43.701 45.100 -0.949 0.000 0.860 175 G HN 0.377 nan 8.290 nan 0.000 0.610 176 D N 0.033 120.245 120.400 -0.313 0.000 2.210 176 D HA 0.688 5.328 4.640 0.000 0.000 0.249 176 D C 0.960 177.252 176.300 -0.013 0.000 1.062 176 D CA 1.563 55.505 54.000 -0.096 0.000 0.891 176 D CB 1.526 42.289 40.800 -0.061 0.000 1.186 176 D HN 1.510 nan 8.370 nan 0.000 0.432 177 G N 2.003 110.851 108.800 0.080 0.000 2.582 177 G HA2 -0.178 3.782 3.960 0.000 0.000 0.222 177 G HA3 -0.178 3.782 3.960 0.000 0.000 0.222 177 G C -0.852 174.177 174.900 0.216 0.000 1.311 177 G CA -0.934 44.243 45.100 0.129 0.000 0.915 177 G HN 0.487 nan 8.290 nan 0.000 0.528 178 N N -0.387 118.385 118.700 0.120 0.000 2.421 178 N HA 0.610 5.350 4.740 0.000 0.000 0.285 178 N C -0.496 174.878 175.510 -0.226 0.000 1.027 178 N CA -0.490 52.517 53.050 -0.071 0.000 0.918 178 N CB 1.799 40.214 38.487 -0.120 0.000 1.152 178 N HN 0.736 nan 8.380 nan 0.000 0.485 179 L N 3.286 124.119 121.223 -0.651 0.000 2.280 179 L HA 0.572 4.912 4.340 0.000 0.000 0.287 179 L C -1.127 175.411 176.870 -0.553 0.000 1.023 179 L CA -0.317 53.997 54.840 -0.877 0.000 0.819 179 L CB 0.206 41.330 42.059 -1.557 0.000 1.212 179 L HN 0.500 nan 8.230 nan 0.000 0.420 180 I N 5.760 126.159 120.570 -0.284 0.000 2.312 180 I HA 0.289 4.459 4.170 0.000 0.000 0.290 180 I C -0.804 175.411 176.117 0.164 0.000 1.008 180 I CA -0.344 60.882 61.300 -0.123 0.000 1.226 180 I CB 0.693 38.643 38.000 -0.084 0.000 1.371 180 I HN 0.368 nan 8.210 nan 0.000 0.468 181 F N 4.427 124.328 119.950 -0.082 0.000 2.415 181 F HA 0.505 5.032 4.527 0.000 0.000 0.348 181 F C 0.735 176.597 175.800 0.104 0.000 1.119 181 F CA -1.093 56.977 58.000 0.116 0.000 1.069 181 F CB 1.704 40.765 39.000 0.102 0.000 1.124 181 F HN 0.411 nan 8.300 nan 0.000 0.472 182 T N -0.822 113.922 114.554 0.317 0.000 2.901 182 T HA 0.476 4.826 4.350 0.000 0.000 0.293 182 T C -0.378 174.457 174.700 0.224 0.000 1.084 182 T CA -1.151 61.064 62.100 0.192 0.000 1.008 182 T CB 1.920 70.841 68.868 0.089 0.000 1.170 182 T HN 0.525 nan 8.240 nan 0.000 0.509 183 K N 0.350 120.840 120.400 0.150 0.000 3.148 183 K HA -0.137 4.183 4.320 0.000 0.000 0.267 183 K C -0.512 176.184 176.600 0.160 0.000 0.996 183 K CA 0.143 56.508 56.287 0.130 0.000 0.737 183 K CB -1.807 30.745 32.500 0.087 0.000 1.308 183 K HN 0.543 nan 8.250 nan 0.000 0.470 184 L N 0.633 121.932 121.223 0.128 0.000 2.312 184 L HA 0.306 4.646 4.340 0.000 0.000 0.281 184 L C 1.319 178.216 176.870 0.046 0.000 1.070 184 L CA -0.267 54.592 54.840 0.033 0.000 0.805 184 L CB 1.159 43.174 42.059 -0.074 0.000 1.174 184 L HN 0.317 nan 8.230 nan 0.000 0.434 185 G N 2.071 110.887 108.800 0.027 0.000 2.544 185 G HA2 0.066 4.026 3.960 0.000 0.000 0.242 185 G HA3 0.066 4.026 3.960 0.000 0.000 0.242 185 G C -0.349 174.574 174.900 0.038 0.000 1.247 185 G CA -0.492 44.628 45.100 0.033 0.000 0.840 185 G HN 0.632 nan 8.290 nan 0.000 0.578 186 K N 0.331 120.760 120.400 0.047 0.000 2.447 186 K HA 0.345 4.665 4.320 0.000 0.000 0.281 186 K C 1.255 177.877 176.600 0.037 0.000 1.031 186 K CA 1.029 57.350 56.287 0.056 0.000 1.019 186 K CB -0.031 32.495 32.500 0.044 0.000 0.918 186 K HN 1.075 nan 8.250 nan 0.000 0.476 187 G N 2.198 111.028 108.800 0.050 0.000 2.184 187 G HA2 -0.216 3.744 3.960 0.000 0.000 0.206 187 G HA3 -0.216 3.744 3.960 0.000 0.000 0.206 187 G C -0.140 174.776 174.900 0.025 0.000 0.995 187 G CA 0.012 45.132 45.100 0.034 0.000 0.651 187 G HN 0.616 nan 8.290 nan 0.000 0.511 188 S N 0.717 116.432 115.700 0.024 0.000 2.572 188 S HA 0.628 5.098 4.470 0.000 0.000 0.279 188 S C 0.534 175.149 174.600 0.025 0.000 1.341 188 S CA 0.075 58.273 58.200 -0.004 0.000 1.043 188 S CB 0.979 64.150 63.200 -0.049 0.000 0.887 188 S HN 0.525 nan 8.310 nan 0.000 0.516 189 R N 1.276 121.776 120.500 0.001 0.000 2.686 189 R HA 0.584 4.924 4.340 0.000 0.000 0.283 189 R C -1.182 175.136 176.300 0.031 0.000 0.978 189 R CA -0.539 55.575 56.100 0.022 0.000 0.897 189 R CB 1.591 31.849 30.300 -0.070 0.000 1.192 189 R HN 0.507 nan 8.270 nan 0.000 0.457 190 I N 1.789 122.419 120.570 0.101 0.000 2.418 190 I HA 0.503 4.673 4.170 0.000 0.000 0.287 190 I C -0.506 175.695 176.117 0.140 0.000 1.008 190 I CA -0.661 60.716 61.300 0.127 0.000 1.104 190 I CB 2.085 40.198 38.000 0.188 0.000 1.264 190 I HN 0.613 nan 8.210 nan 0.000 0.438 191 A N 3.964 126.848 122.820 0.107 0.000 2.343 191 A HA 0.733 5.053 4.320 0.000 0.000 0.316 191 A C 0.651 178.298 177.584 0.104 0.000 1.104 191 A CA 0.014 52.115 52.037 0.108 0.000 0.768 191 A CB 1.343 20.374 19.000 0.052 0.000 1.213 191 A HN 1.158 nan 8.150 nan 0.000 0.456 192 G N 0.755 109.623 108.800 0.113 0.000 2.153 192 G HA2 -0.055 3.906 3.960 0.000 0.000 0.252 192 G HA3 -0.055 3.906 3.960 0.000 0.000 0.252 192 G C 0.561 175.545 174.900 0.140 0.000 0.994 192 G CA 0.338 45.506 45.100 0.114 0.000 0.698 192 G HN 2.074 nan 8.290 nan 0.000 0.521 193 V N -0.111 119.897 119.914 0.157 0.000 2.694 193 V HA 0.532 4.652 4.120 0.000 0.000 0.306 193 V C 0.119 176.386 176.094 0.288 0.000 1.054 193 V CA 0.293 62.714 62.300 0.201 0.000 1.161 193 V CB 0.873 32.876 31.823 0.300 0.000 0.916 193 V HN 0.653 nan 8.190 nan 0.000 0.490 194 F N 8.187 128.197 119.950 0.100 0.000 2.496 194 F HA 0.634 5.161 4.527 0.000 0.000 0.341 194 F C -0.371 175.537 175.800 0.179 0.000 1.134 194 F CA -1.044 57.042 58.000 0.144 0.000 0.968 194 F CB 1.577 40.619 39.000 0.071 0.000 1.205 194 F HN 0.385 nan 8.300 nan 0.000 0.436 195 M N 4.741 124.360 119.600 0.032 0.000 2.300 195 M HA 0.409 4.890 4.480 0.000 0.000 0.348 195 M C -0.739 175.582 176.300 0.035 0.000 1.151 195 M CA -0.298 55.065 55.300 0.106 0.000 1.046 195 M CB 1.393 33.937 32.600 -0.094 0.000 1.647 195 M HN 0.686 nan 8.290 nan 0.000 0.451 196 E N 1.310 121.636 120.200 0.210 0.000 2.304 196 E HA 0.404 4.754 4.350 0.000 0.000 0.277 196 E C -0.946 175.725 176.600 0.119 0.000 0.898 196 E CA -0.343 56.163 56.400 0.177 0.000 0.764 196 E CB 1.781 31.677 29.700 0.326 0.000 1.216 196 E HN 0.779 nan 8.360 nan 0.000 0.419 197 S N 1.756 117.491 115.700 0.060 0.000 2.600 197 S HA 0.086 4.556 4.470 0.000 0.000 0.265 197 S C 1.137 175.729 174.600 -0.014 0.000 1.325 197 S CA 0.279 58.484 58.200 0.008 0.000 1.002 197 S CB 1.270 64.473 63.200 0.004 0.000 0.921 197 S HN 0.676 nan 8.310 nan 0.000 0.554 198 T N -1.934 112.584 114.554 -0.059 0.000 3.035 198 T HA 0.125 4.475 4.350 0.000 0.000 0.259 198 T C 0.718 175.392 174.700 -0.042 0.000 1.078 198 T CA 0.380 62.445 62.100 -0.058 0.000 1.132 198 T CB -0.603 68.210 68.868 -0.091 0.000 0.900 198 T HN 0.600 nan 8.240 nan 0.000 0.480 199 T N 2.910 117.440 114.554 -0.039 0.000 2.889 199 T HA 0.437 4.787 4.350 0.000 0.000 0.291 199 T C -0.373 174.301 174.700 -0.044 0.000 0.995 199 T CA -0.266 61.812 62.100 -0.037 0.000 1.092 199 T CB 1.298 70.152 68.868 -0.023 0.000 0.954 199 T HN 0.160 nan 8.240 nan 0.000 0.506 200 T N 6.409 120.917 114.554 -0.075 0.000 2.853 200 T HA 0.389 4.739 4.350 0.000 0.000 0.317 200 T C -2.047 172.551 174.700 -0.169 0.000 1.059 200 T CA -1.096 60.935 62.100 -0.115 0.000 0.954 200 T CB 0.828 69.606 68.868 -0.149 0.000 0.994 200 T HN 0.423 nan 8.240 nan 0.000 0.479 201 P HA 0.302 nan 4.420 nan 0.000 0.279 201 P C -0.836 176.344 177.300 -0.200 0.000 1.276 201 P CA -0.878 62.166 63.100 -0.094 0.000 0.801 201 P CB 1.066 32.777 31.700 0.018 0.000 1.127 202 W N 0.468 121.757 121.300 -0.018 0.000 2.322 202 W HA 0.396 5.056 4.660 0.000 0.000 0.307 202 W C 0.140 176.627 176.519 -0.054 0.000 1.220 202 W CA 0.003 57.325 57.345 -0.038 0.000 1.210 202 W CB 0.915 30.355 29.460 -0.034 0.000 1.223 202 W HN 0.122 nan 8.180 nan 0.000 0.511 203 V N 3.785 123.763 119.914 0.108 0.000 2.769 203 V HA 0.717 4.837 4.120 0.000 0.000 0.312 203 V C -0.289 175.755 176.094 -0.083 0.000 1.061 203 V CA -1.526 60.768 62.300 -0.011 0.000 0.931 203 V CB 1.409 33.201 31.823 -0.052 0.000 1.010 203 V HN 0.485 nan 8.190 nan 0.000 0.433 204 I N 0.156 120.583 120.570 -0.239 0.000 2.676 204 I HA 0.702 4.872 4.170 0.000 0.000 0.309 204 I C -0.245 175.659 176.117 -0.354 0.000 0.990 204 I CA -0.760 60.361 61.300 -0.298 0.000 1.168 204 I CB 1.795 39.580 38.000 -0.358 0.000 1.343 204 I HN 0.827 nan 8.210 nan 0.000 0.482 205 K N 5.059 125.234 120.400 -0.374 0.000 2.701 205 K HA 0.446 4.766 4.320 0.000 0.000 0.212 205 K C -2.492 173.798 176.600 -0.517 0.000 1.035 205 K CA -1.506 54.401 56.287 -0.633 0.000 1.048 205 K CB 1.372 33.372 32.500 -0.833 0.000 1.234 205 K HN 0.360 nan 8.250 nan 0.000 0.540 206 P HA 0.023 nan 4.420 nan 0.000 0.286 206 P C -1.511 176.094 177.300 0.509 0.000 1.577 206 P CA 0.193 63.437 63.100 0.241 0.000 0.805 206 P CB -0.665 31.344 31.700 0.515 0.000 1.706 207 W N -1.955 119.390 121.300 0.075 0.000 3.118 207 W HA 0.595 5.256 4.660 0.000 0.000 0.328 207 W C -0.460 176.038 176.519 -0.034 0.000 1.239 207 W CA -0.954 56.372 57.345 -0.031 0.000 1.176 207 W CB 0.171 29.460 29.460 -0.284 0.000 1.433 207 W HN -0.211 nan 8.180 nan 0.000 0.562 208 T N -1.787 112.832 114.554 0.107 0.000 2.849 208 T HA 0.219 4.569 4.350 0.000 0.000 0.276 208 T C 0.432 175.167 174.700 0.058 0.000 0.971 208 T CA -0.096 62.017 62.100 0.022 0.000 0.949 208 T CB 1.029 69.924 68.868 0.045 0.000 1.093 208 T HN 0.504 nan 8.240 nan 0.000 0.545 209 D N 0.275 120.686 120.400 0.018 0.000 2.350 209 D HA 0.002 4.642 4.640 0.000 0.000 0.216 209 D C 0.624 176.948 176.300 0.041 0.000 0.968 209 D CA 0.991 55.009 54.000 0.031 0.000 0.894 209 D CB -0.209 40.595 40.800 0.007 0.000 0.909 209 D HN 0.717 nan 8.370 nan 0.000 0.520 210 D N -0.559 119.865 120.400 0.039 0.000 2.402 210 D HA 0.027 4.667 4.640 0.000 0.000 0.216 210 D C 0.161 176.470 176.300 0.015 0.000 1.128 210 D CA -0.264 53.751 54.000 0.026 0.000 0.833 210 D CB 0.009 40.826 40.800 0.028 0.000 0.971 210 D HN -0.174 nan 8.370 nan 0.000 0.503 211 N N 1.209 119.929 118.700 0.032 0.000 2.754 211 N HA -0.212 4.528 4.740 0.000 0.000 0.248 211 N C -1.100 174.357 175.510 -0.089 0.000 1.093 211 N CA 0.510 53.524 53.050 -0.060 0.000 0.699 211 N CB -0.973 37.386 38.487 -0.213 0.000 1.016 211 N HN 0.395 nan 8.380 nan 0.000 0.552 212 Q N -0.654 119.163 119.800 0.027 0.000 2.230 212 Q HA 0.340 4.680 4.340 0.000 0.000 0.253 212 Q C -0.256 175.844 176.000 0.167 0.000 0.919 212 Q CA -0.604 55.251 55.803 0.088 0.000 0.908 212 Q CB 0.782 29.593 28.738 0.121 0.000 1.245 212 Q HN 0.293 nan 8.270 nan 0.000 0.437 213 W N 2.229 123.662 121.300 0.221 0.000 2.218 213 W HA 0.257 4.917 4.660 0.000 0.000 0.326 213 W C -0.399 176.261 176.519 0.235 0.000 1.276 213 W CA -0.387 57.124 57.345 0.277 0.000 1.210 213 W CB 0.518 30.142 29.460 0.273 0.000 1.143 213 W HN 0.337 nan 8.180 nan 0.000 0.563 214 L N 3.032 124.585 121.223 0.550 0.000 2.295 214 L HA 0.328 4.668 4.340 0.000 0.000 0.285 214 L C 1.117 178.232 176.870 0.408 0.000 1.035 214 L CA -0.257 54.781 54.840 0.329 0.000 0.806 214 L CB 1.448 43.603 42.059 0.159 0.000 1.214 214 L HN 0.624 nan 8.230 nan 0.000 0.426 215 T N -3.422 111.335 114.554 0.338 0.000 2.975 215 T HA 0.066 4.416 4.350 0.000 0.000 0.257 215 T C 0.212 175.096 174.700 0.306 0.000 1.003 215 T CA -0.386 61.947 62.100 0.388 0.000 0.932 215 T CB 0.062 69.124 68.868 0.322 0.000 1.087 215 T HN 0.436 nan 8.240 nan 0.000 0.512 216 D N 1.269 121.781 120.400 0.185 0.000 2.317 216 D HA 0.614 5.254 4.640 0.000 0.000 0.252 216 D C 1.463 177.800 176.300 0.062 0.000 1.174 216 D CA 0.134 54.202 54.000 0.113 0.000 0.866 216 D CB 1.334 42.179 40.800 0.075 0.000 1.127 216 D HN 0.149 nan 8.370 nan 0.000 0.467 217 A N 4.226 127.090 122.820 0.074 0.000 1.892 217 A HA -0.153 4.167 4.320 0.000 0.000 0.218 217 A C 2.156 179.717 177.584 -0.038 0.000 1.188 217 A CA 2.142 54.194 52.037 0.025 0.000 0.631 217 A CB -1.079 17.956 19.000 0.059 0.000 0.822 217 A HN 0.718 nan 8.150 nan 0.000 0.447 218 A N -0.459 122.348 122.820 -0.021 0.000 1.933 218 A HA 0.161 4.481 4.320 0.000 0.000 0.218 218 A C 2.482 180.036 177.584 -0.050 0.000 1.175 218 A CA 2.127 54.143 52.037 -0.035 0.000 0.628 218 A CB -0.930 18.057 19.000 -0.021 0.000 0.814 218 A HN 1.118 nan 8.150 nan 0.000 0.444 219 A N -0.658 122.137 122.820 -0.041 0.000 1.930 219 A HA 0.070 4.390 4.320 0.000 0.000 0.217 219 A C 2.182 179.706 177.584 -0.099 0.000 1.175 219 A CA 1.638 53.646 52.037 -0.049 0.000 0.627 219 A CB -0.724 18.268 19.000 -0.014 0.000 0.815 219 A HN 0.375 nan 8.150 nan 0.000 0.443 220 V N -0.476 119.345 119.914 -0.155 0.000 2.379 220 V HA -0.180 3.940 4.120 0.000 0.000 0.245 220 V C 2.505 178.475 176.094 -0.206 0.000 1.044 220 V CA 1.760 63.904 62.300 -0.260 0.000 1.036 220 V CB -0.677 30.826 31.823 -0.533 0.000 0.664 220 V HN 0.345 nan 8.190 nan 0.000 0.453 221 V N 0.605 120.427 119.914 -0.154 0.000 2.490 221 V HA -0.222 3.898 4.120 0.000 0.000 0.250 221 V C 2.650 178.680 176.094 -0.106 0.000 1.061 221 V CA 1.804 64.031 62.300 -0.121 0.000 1.064 221 V CB -1.023 30.742 31.823 -0.096 0.000 0.670 221 V HN 0.561 nan 8.190 nan 0.000 0.461 222 A N 0.495 123.258 122.820 -0.096 0.000 2.121 222 A HA -0.167 4.153 4.320 0.000 0.000 0.218 222 A C 2.331 179.865 177.584 -0.084 0.000 1.154 222 A CA 1.915 53.904 52.037 -0.078 0.000 0.679 222 A CB -0.683 18.277 19.000 -0.066 0.000 0.795 222 A HN 0.649 nan 8.150 nan 0.000 0.458 223 T N -3.007 111.477 114.554 -0.116 0.000 3.100 223 T HA 0.228 4.578 4.350 0.000 0.000 0.253 223 T C 0.511 175.154 174.700 -0.096 0.000 1.118 223 T CA -0.291 61.727 62.100 -0.137 0.000 1.058 223 T CB -0.481 68.255 68.868 -0.220 0.000 0.953 223 T HN 0.047 nan 8.240 nan 0.000 0.515 224 L N 3.302 124.498 121.223 -0.045 0.000 2.601 224 L HA 0.261 4.601 4.340 0.000 0.000 0.277 224 L C 0.282 177.276 176.870 0.206 0.000 1.219 224 L CA 0.698 55.581 54.840 0.073 0.000 0.915 224 L CB -0.249 41.833 42.059 0.040 0.000 1.160 224 L HN 0.618 nan 8.230 nan 0.000 0.494 225 K N 3.107 123.645 120.400 0.231 0.000 2.555 225 K HA 0.477 4.797 4.320 0.000 0.000 0.279 225 K C -1.272 175.199 176.600 -0.215 0.000 0.986 225 K CA -0.948 55.382 56.287 0.071 0.000 0.880 225 K CB 1.162 33.631 32.500 -0.051 0.000 1.474 225 K HN 0.396 nan 8.250 nan 0.000 0.433 226 Q N 1.274 120.723 119.800 -0.585 0.000 2.349 226 Q HA 0.365 4.705 4.340 0.000 0.000 0.254 226 Q C -1.143 174.642 176.000 -0.358 0.000 0.980 226 Q CA -0.410 54.959 55.803 -0.723 0.000 0.924 226 Q CB 1.663 29.834 28.738 -0.946 0.000 1.209 226 Q HN 0.593 nan 8.270 nan 0.000 0.445 227 S N 1.626 117.174 115.700 -0.254 0.000 2.567 227 S HA 0.281 4.751 4.470 0.000 0.000 0.270 227 S C -0.480 174.055 174.600 -0.108 0.000 1.152 227 S CA -0.675 57.431 58.200 -0.157 0.000 0.835 227 S CB 1.181 64.302 63.200 -0.133 0.000 1.115 227 S HN 0.612 nan 8.310 nan 0.000 0.459 228 K N 0.962 121.323 120.400 -0.064 0.000 2.374 228 K HA 0.241 4.561 4.320 0.000 0.000 0.196 228 K C 0.349 176.946 176.600 -0.005 0.000 1.023 228 K CA 0.117 56.392 56.287 -0.019 0.000 1.103 228 K CB 0.686 33.194 32.500 0.014 0.000 0.848 228 K HN 0.546 nan 8.250 nan 0.000 0.528 229 T N -0.913 113.606 114.554 -0.059 0.000 2.661 229 T HA 0.063 4.413 4.350 0.000 0.000 0.305 229 T C -1.565 172.949 174.700 -0.310 0.000 1.441 229 T CA -0.437 61.582 62.100 -0.135 0.000 0.999 229 T CB 1.124 69.990 68.868 -0.003 0.000 1.650 229 T HN 0.167 nan 8.240 nan 0.000 0.489 230 D N -0.464 119.507 120.400 -0.716 0.000 2.689 230 D HA 0.069 4.709 4.640 0.000 0.000 0.237 230 D C -0.067 176.035 176.300 -0.330 0.000 1.148 230 D CA 2.848 56.508 54.000 -0.567 0.000 0.656 230 D CB -1.295 39.425 40.800 -0.133 0.000 1.050 230 D HN 1.205 nan 8.370 nan 0.000 0.426 231 G N -0.934 107.672 108.800 -0.323 0.000 2.359 231 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 231 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 231 G C -1.448 173.576 174.900 0.207 0.000 1.300 231 G CA -0.299 44.827 45.100 0.043 0.000 0.888 231 G HN 0.799 nan 8.290 nan 0.000 0.541 232 Y N -1.823 118.556 120.300 0.132 0.000 2.597 232 Y HA 0.797 5.347 4.550 0.000 0.000 0.340 232 Y C -0.307 175.672 175.900 0.131 0.000 1.097 232 Y CA -1.388 56.801 58.100 0.149 0.000 1.037 232 Y CB 0.899 39.491 38.460 0.222 0.000 1.305 232 Y HN 0.628 nan 8.280 nan 0.000 0.463 233 Q N 3.377 123.322 119.800 0.242 0.000 2.297 233 Q HA 0.305 4.646 4.340 0.000 0.000 0.267 233 Q C -2.462 173.670 176.000 0.220 0.000 1.006 233 Q CA -1.745 54.155 55.803 0.162 0.000 0.896 233 Q CB 0.528 29.365 28.738 0.164 0.000 1.186 233 Q HN 0.384 nan 8.270 nan 0.000 0.392 234 P HA -0.066 nan 4.420 nan 0.000 0.267 234 P C -0.564 176.826 177.300 0.151 0.000 1.200 234 P CA 0.189 63.389 63.100 0.167 0.000 0.772 234 P CB 0.769 32.551 31.700 0.137 0.000 0.855 235 T N -2.323 112.296 114.554 0.108 0.000 2.858 235 T HA 0.322 4.672 4.350 0.000 0.000 0.285 235 T C 1.167 175.618 174.700 -0.415 0.000 1.052 235 T CA -0.345 61.718 62.100 -0.063 0.000 1.009 235 T CB 0.586 69.452 68.868 -0.003 0.000 1.241 235 T HN 0.134 nan 8.240 nan 0.000 0.542 236 V N -0.692 118.933 119.914 -0.481 0.000 2.594 236 V HA -0.043 4.077 4.120 0.000 0.000 0.253 236 V C 2.307 178.148 176.094 -0.422 0.000 1.069 236 V CA 1.923 63.776 62.300 -0.746 0.000 1.082 236 V CB -1.645 30.004 31.823 -0.290 0.000 0.680 236 V HN 0.825 nan 8.190 nan 0.000 0.469 237 S N 0.536 116.116 115.700 -0.199 0.000 2.402 237 S HA -0.161 4.309 4.470 0.000 0.000 0.229 237 S C 1.668 176.411 174.600 0.239 0.000 1.021 237 S CA 1.510 59.699 58.200 -0.019 0.000 0.974 237 S CB -0.533 62.534 63.200 -0.222 0.000 0.800 237 S HN 0.705 nan 8.310 nan 0.000 0.484 238 D N 0.399 120.909 120.400 0.183 0.000 2.218 238 D HA -0.074 4.566 4.640 0.000 0.000 0.204 238 D C 1.282 177.826 176.300 0.407 0.000 0.976 238 D CA 0.869 55.091 54.000 0.370 0.000 0.853 238 D CB -0.137 40.954 40.800 0.485 0.000 0.939 238 D HN 0.400 nan 8.370 nan 0.000 0.481 239 Y N 0.653 121.069 120.300 0.192 0.000 2.333 239 Y HA -0.095 4.455 4.550 0.000 0.000 0.290 239 Y C 2.485 178.432 175.900 0.080 0.000 1.144 239 Y CA -0.079 58.096 58.100 0.126 0.000 1.228 239 Y CB -0.883 37.630 38.460 0.089 0.000 0.985 239 Y HN -0.122 nan 8.280 nan 0.000 0.542 240 V N -0.515 119.539 119.914 0.232 0.000 2.500 240 V HA -0.127 3.993 4.120 0.000 0.000 0.243 240 V C 2.338 178.378 176.094 -0.090 0.000 1.039 240 V CA 1.482 63.848 62.300 0.109 0.000 1.053 240 V CB -0.362 31.579 31.823 0.197 0.000 0.695 240 V HN 0.097 nan 8.190 nan 0.000 0.463 241 K N 0.864 121.147 120.400 -0.193 0.000 2.057 241 K HA -0.089 4.231 4.320 0.000 0.000 0.207 241 K C 0.255 176.347 176.600 -0.847 0.000 1.049 241 K CA 1.617 57.442 56.287 -0.770 0.000 0.931 241 K CB -0.212 31.678 32.500 -1.017 0.000 0.714 241 K HN 0.404 nan 8.250 nan 0.000 0.440 242 F N 2.421 122.342 119.950 -0.049 0.000 2.453 242 F HA 0.338 4.865 4.527 0.000 0.000 0.358 242 F C -2.262 173.537 175.800 -0.002 0.000 1.129 242 F CA -3.057 54.924 58.000 -0.032 0.000 1.200 242 F CB 0.960 39.977 39.000 0.030 0.000 1.431 242 F HN -0.078 nan 8.300 nan 0.000 0.503 243 P HA 0.061 nan 4.420 nan 0.000 0.258 243 P C 0.937 178.270 177.300 0.054 0.000 1.172 243 P CA 1.302 64.428 63.100 0.043 0.000 0.762 243 P CB 0.898 32.590 31.700 -0.014 0.000 0.764 244 G N 3.566 112.387 108.800 0.035 0.000 2.194 244 G HA2 -0.319 3.641 3.960 0.000 0.000 0.236 244 G HA3 -0.319 3.641 3.960 0.000 0.000 0.236 244 G C 0.792 175.689 174.900 -0.005 0.000 0.987 244 G CA 0.136 45.237 45.100 0.003 0.000 0.635 244 G HN 0.536 nan 8.290 nan 0.000 0.520 245 I N 0.931 121.532 120.570 0.051 0.000 2.454 245 I HA -0.019 4.151 4.170 0.000 0.000 0.254 245 I C 2.384 178.468 176.117 -0.056 0.000 1.156 245 I CA 2.212 63.541 61.300 0.049 0.000 1.433 245 I CB -0.031 38.076 38.000 0.178 0.000 1.082 245 I HN 0.493 nan 8.210 nan 0.000 0.432 246 E N 0.125 120.199 120.200 -0.210 0.000 2.118 246 E HA -0.286 4.064 4.350 0.000 0.000 0.195 246 E C 1.909 178.328 176.600 -0.302 0.000 0.992 246 E CA 1.997 58.062 56.400 -0.559 0.000 0.804 246 E CB -0.037 29.135 29.700 -0.880 0.000 0.741 246 E HN 0.631 nan 8.360 nan 0.000 0.458 247 T N -1.904 112.540 114.554 -0.183 0.000 3.067 247 T HA 0.066 4.417 4.350 0.000 0.000 0.257 247 T C 1.826 176.468 174.700 -0.096 0.000 1.105 247 T CA 0.219 62.243 62.100 -0.126 0.000 1.104 247 T CB -0.022 68.791 68.868 -0.092 0.000 0.925 247 T HN 0.124 nan 8.240 nan 0.000 0.498 248 L N -0.091 121.080 121.223 -0.086 0.000 2.354 248 L HA 0.403 4.743 4.340 0.000 0.000 0.212 248 L C 0.984 177.803 176.870 -0.085 0.000 1.091 248 L CA -0.007 54.789 54.840 -0.074 0.000 0.828 248 L CB -0.275 41.750 42.059 -0.058 0.000 0.973 248 L HN 0.215 nan 8.230 nan 0.000 0.461 249 L N 2.549 123.722 121.223 -0.083 0.000 2.453 249 L HA 0.111 4.451 4.340 0.000 0.000 0.272 249 L C -1.787 175.017 176.870 -0.110 0.000 1.182 249 L CA -1.506 53.283 54.840 -0.085 0.000 0.858 249 L CB 0.221 42.261 42.059 -0.033 0.000 1.120 249 L HN -0.113 nan 8.230 nan 0.000 0.474 250 P HA 0.127 nan 4.420 nan 0.000 0.274 250 P C -2.201 175.007 177.300 -0.154 0.000 1.231 250 P CA -1.553 61.440 63.100 -0.178 0.000 0.790 250 P CB 0.338 31.872 31.700 -0.276 0.000 0.951 251 P HA -0.202 nan 4.420 nan 0.000 0.217 251 P C 0.854 178.109 177.300 -0.076 0.000 1.148 251 P CA 1.679 64.733 63.100 -0.076 0.000 0.828 251 P CB -0.351 31.314 31.700 -0.059 0.000 0.783 252 N N 0.262 118.876 118.700 -0.143 0.000 2.550 252 N HA 0.004 4.744 4.740 0.000 0.000 0.186 252 N C 1.390 176.838 175.510 -0.103 0.000 1.110 252 N CA 1.024 54.005 53.050 -0.114 0.000 0.912 252 N CB -1.110 37.291 38.487 -0.144 0.000 0.968 252 N HN 0.113 nan 8.380 nan 0.000 0.448 253 A N -0.624 122.105 122.820 -0.151 0.000 2.303 253 A HA 0.212 4.532 4.320 0.000 0.000 0.217 253 A C 0.383 177.999 177.584 0.053 0.000 1.205 253 A CA -0.165 51.846 52.037 -0.043 0.000 0.875 253 A CB 0.086 19.009 19.000 -0.128 0.000 0.910 253 A HN 0.182 nan 8.150 nan 0.000 0.501 254 K N -1.046 119.385 120.400 0.052 0.000 2.123 254 K HA 0.504 4.824 4.320 0.000 0.000 0.259 254 K C 0.799 177.462 176.600 0.104 0.000 0.960 254 K CA 0.072 56.427 56.287 0.114 0.000 0.872 254 K CB 1.249 33.821 32.500 0.120 0.000 1.079 254 K HN 0.419 nan 8.250 nan 0.000 0.440 255 G N 1.672 110.542 108.800 0.118 0.000 2.225 255 G HA2 -0.317 3.643 3.960 0.000 0.000 0.267 255 G HA3 -0.317 3.643 3.960 0.000 0.000 0.267 255 G C -0.221 174.725 174.900 0.078 0.000 1.024 255 G CA 0.166 45.319 45.100 0.088 0.000 0.784 255 G HN 0.584 nan 8.290 nan 0.000 0.507 256 Q N -0.407 119.447 119.800 0.090 0.000 2.354 256 Q HA 0.389 4.729 4.340 0.000 0.000 0.244 256 Q C 0.655 176.699 176.000 0.074 0.000 0.969 256 Q CA 0.018 55.875 55.803 0.089 0.000 0.885 256 Q CB 0.665 29.472 28.738 0.115 0.000 1.241 256 Q HN 0.388 nan 8.270 nan 0.000 0.461 257 N N 2.363 121.100 118.700 0.060 0.000 2.646 257 N HA 0.150 4.890 4.740 0.000 0.000 0.296 257 N C -1.241 174.292 175.510 0.039 0.000 1.886 257 N CA -0.065 53.013 53.050 0.048 0.000 0.855 257 N CB 0.571 39.080 38.487 0.037 0.000 1.336 257 N HN 0.424 nan 8.380 nan 0.000 0.496 258 I N 2.035 122.632 120.570 0.045 0.000 2.312 258 I HA 0.325 4.495 4.170 0.000 0.000 0.291 258 I C -0.008 176.125 176.117 0.028 0.000 1.031 258 I CA 0.027 61.346 61.300 0.031 0.000 1.293 258 I CB 0.627 38.645 38.000 0.029 0.000 1.403 258 I HN 0.104 nan 8.210 nan 0.000 0.484 259 T N 3.431 117.993 114.554 0.013 0.000 3.041 259 T HA 0.170 4.520 4.350 0.000 0.000 0.321 259 T C -0.316 174.384 174.700 -0.001 0.000 1.184 259 T CA -0.594 61.503 62.100 -0.005 0.000 1.050 259 T CB 1.947 70.799 68.868 -0.025 0.000 1.159 259 T HN 0.477 nan 8.240 nan 0.000 0.469 260 S N 2.340 118.035 115.700 -0.009 0.000 2.434 260 S HA 0.550 5.020 4.470 0.000 0.000 0.318 260 S C -0.336 174.208 174.600 -0.093 0.000 1.062 260 S CA -0.393 57.850 58.200 0.071 0.000 1.116 260 S CB -0.157 63.109 63.200 0.109 0.000 0.977 260 S HN 0.662 nan 8.310 nan 0.000 0.480 261 T N 5.610 120.091 114.554 -0.121 0.000 2.797 261 T HA 0.411 4.761 4.350 0.000 0.000 0.279 261 T C -0.665 173.755 174.700 -0.466 0.000 0.991 261 T CA -0.495 61.402 62.100 -0.338 0.000 0.979 261 T CB 1.161 69.876 68.868 -0.255 0.000 0.943 261 T HN 0.537 nan 8.240 nan 0.000 0.444 262 L N 3.545 124.397 121.223 -0.618 0.000 2.255 262 L HA 0.450 4.790 4.340 0.000 0.000 0.289 262 L C 0.114 176.647 176.870 -0.563 0.000 1.046 262 L CA -0.171 54.284 54.840 -0.641 0.000 0.816 262 L CB 0.496 42.239 42.059 -0.527 0.000 1.197 262 L HN 0.661 nan 8.230 nan 0.000 0.427 263 E N 5.736 125.624 120.200 -0.519 0.000 2.133 263 E HA 0.320 4.670 4.350 0.000 0.000 0.274 263 E C -1.167 175.225 176.600 -0.347 0.000 0.930 263 E CA -0.775 55.384 56.400 -0.401 0.000 0.770 263 E CB 0.926 30.458 29.700 -0.280 0.000 1.104 263 E HN 0.516 nan 8.360 nan 0.000 0.403 264 I N 5.000 125.346 120.570 -0.373 0.000 2.304 264 I HA 0.292 4.462 4.170 0.000 0.000 0.291 264 I C 0.227 176.298 176.117 -0.078 0.000 1.018 264 I CA -0.307 60.881 61.300 -0.187 0.000 1.260 264 I CB 0.937 38.792 38.000 -0.243 0.000 1.390 264 I HN 0.560 nan 8.210 nan 0.000 0.475 265 R N 5.738 126.242 120.500 0.006 0.000 2.387 265 R HA 0.306 4.646 4.340 0.000 0.000 0.314 265 R C -0.208 176.130 176.300 0.063 0.000 0.958 265 R CA -0.288 55.823 56.100 0.018 0.000 0.846 265 R CB 0.689 30.990 30.300 0.002 0.000 1.147 265 R HN 0.628 nan 8.270 nan 0.000 0.447 266 E N 1.522 121.763 120.200 0.068 0.000 2.228 266 E HA -0.268 4.083 4.350 0.000 0.000 0.213 266 E C -0.985 175.693 176.600 0.130 0.000 1.282 266 E CA 0.498 56.956 56.400 0.097 0.000 0.707 266 E CB -1.261 28.486 29.700 0.079 0.000 1.150 266 E HN 0.496 nan 8.360 nan 0.000 0.362 267 C N 0.019 119.412 119.300 0.155 0.000 2.595 267 C HA 0.771 5.231 4.460 0.000 0.000 0.338 267 C C 0.502 175.625 174.990 0.221 0.000 1.219 267 C CA -0.684 58.438 59.018 0.173 0.000 1.811 267 C CB 0.985 28.826 27.740 0.168 0.000 2.313 267 C HN 0.375 nan 8.230 nan 0.000 0.499 268 I N 1.176 121.879 120.570 0.221 0.000 2.533 268 I HA 0.517 4.687 4.170 0.000 0.000 0.290 268 I C 0.749 177.010 176.117 0.240 0.000 1.056 268 I CA 0.100 61.570 61.300 0.284 0.000 1.057 268 I CB 1.685 39.861 38.000 0.292 0.000 1.240 268 I HN 0.972 nan 8.210 nan 0.000 0.423 269 G N 4.349 113.323 108.800 0.290 0.000 2.246 269 G HA2 -0.166 3.794 3.960 0.000 0.000 0.273 269 G HA3 -0.166 3.794 3.960 0.000 0.000 0.273 269 G C -0.410 174.599 174.900 0.182 0.000 1.055 269 G CA -0.213 45.019 45.100 0.221 0.000 0.851 269 G HN 0.401 nan 8.290 nan 0.000 0.500 270 V N -0.041 120.005 119.914 0.218 0.000 2.435 270 V HA 0.587 4.707 4.120 0.000 0.000 0.290 270 V C 0.254 176.508 176.094 0.267 0.000 1.030 270 V CA -0.636 61.793 62.300 0.215 0.000 0.881 270 V CB 1.832 33.792 31.823 0.228 0.000 0.983 270 V HN 0.428 nan 8.190 nan 0.000 0.445 271 E N 2.915 123.266 120.200 0.251 0.000 2.222 271 E HA 0.610 4.960 4.350 0.000 0.000 0.267 271 E C -1.505 175.315 176.600 0.366 0.000 0.884 271 E CA -0.699 55.885 56.400 0.308 0.000 0.764 271 E CB 2.760 32.679 29.700 0.366 0.000 1.169 271 E HN 0.408 nan 8.360 nan 0.000 0.413 272 V N 3.847 123.960 119.914 0.332 0.000 2.357 272 V HA 0.239 4.359 4.120 0.000 0.000 0.284 272 V C -0.428 175.760 176.094 0.157 0.000 1.018 272 V CA -0.596 61.861 62.300 0.261 0.000 0.841 272 V CB 0.913 32.870 31.823 0.224 0.000 0.991 272 V HN 0.641 nan 8.190 nan 0.000 0.437 273 H N 4.767 123.863 119.070 0.043 0.000 2.492 273 H HA 0.487 5.043 4.556 0.000 0.000 0.345 273 H C 0.141 175.475 175.328 0.011 0.000 1.136 273 H CA -0.830 55.234 56.048 0.026 0.000 1.202 273 H CB 1.398 31.182 29.762 0.037 0.000 1.524 273 H HN 0.546 nan 8.280 nan 0.000 0.506 274 R N 0.177 120.723 120.500 0.077 0.000 3.405 274 R HA -0.172 4.168 4.340 0.000 0.000 0.258 274 R C -0.222 176.099 176.300 0.035 0.000 1.030 274 R CA 0.301 56.437 56.100 0.059 0.000 0.691 274 R CB -1.511 28.848 30.300 0.098 0.000 1.093 274 R HN 0.598 nan 8.270 nan 0.000 0.448 275 A N 0.434 123.213 122.820 -0.069 0.000 2.351 275 A HA 0.609 4.929 4.320 0.000 0.000 0.257 275 A C 0.527 178.070 177.584 -0.068 0.000 1.087 275 A CA 0.336 52.292 52.037 -0.135 0.000 0.798 275 A CB 1.416 20.050 19.000 -0.609 0.000 1.033 275 A HN 0.312 nan 8.150 nan 0.000 0.488 276 S N -0.804 114.929 115.700 0.054 0.000 2.819 276 S HA 0.900 5.370 4.470 0.000 0.000 0.299 276 S C -0.229 174.182 174.600 -0.316 0.000 1.192 276 S CA 0.314 58.515 58.200 0.001 0.000 0.847 276 S CB 1.434 64.717 63.200 0.137 0.000 1.224 276 S HN 2.518 nan 8.310 nan 0.000 0.537 277 G N -0.041 108.305 108.800 -0.758 0.000 2.359 277 G HA2 0.330 4.290 3.960 0.000 0.000 0.293 277 G HA3 0.330 4.290 3.960 0.000 0.000 0.293 277 G C -2.523 172.093 174.900 -0.474 0.000 1.300 277 G CA -0.743 43.621 45.100 -1.226 0.000 0.888 277 G HN 0.805 nan 8.290 nan 0.000 0.541 278 L N 0.574 121.645 121.223 -0.253 0.000 2.406 278 L HA 0.557 4.897 4.340 0.000 0.000 0.272 278 L C 0.654 177.531 176.870 0.011 0.000 0.980 278 L CA -0.888 53.954 54.840 0.005 0.000 0.831 278 L CB 1.805 43.937 42.059 0.122 0.000 1.253 278 L HN 0.712 nan 8.230 nan 0.000 0.406 279 M N 0.999 120.625 119.600 0.042 0.000 2.461 279 M HA -0.187 4.294 4.480 0.000 0.000 0.203 279 M C -0.043 176.250 176.300 -0.011 0.000 0.428 279 M CA 0.729 56.051 55.300 0.037 0.000 0.509 279 M CB -1.891 30.728 32.600 0.032 0.000 1.851 279 M HN 0.725 nan 8.290 nan 0.000 0.834 280 A N -0.146 122.652 122.820 -0.037 0.000 2.303 280 A HA 0.870 5.190 4.320 0.000 0.000 0.317 280 A C 0.767 178.229 177.584 -0.203 0.000 1.149 280 A CA 0.333 52.275 52.037 -0.157 0.000 0.822 280 A CB 1.169 20.076 19.000 -0.155 0.000 1.131 280 A HN 0.791 nan 8.150 nan 0.000 0.493 281 G N -0.374 108.132 108.800 -0.490 0.000 2.659 281 G HA2 0.639 4.599 3.960 0.000 0.000 0.296 281 G HA3 0.639 4.599 3.960 0.000 0.000 0.296 281 G C -1.534 172.810 174.900 -0.927 0.000 1.369 281 G CA -0.439 44.401 45.100 -0.433 0.000 0.937 281 G HN 0.436 nan 8.290 nan 0.000 0.485 282 F N 0.742 120.594 119.950 -0.163 0.000 2.539 282 F HA 0.513 5.040 4.527 0.000 0.000 0.328 282 F C -0.401 175.196 175.800 -0.337 0.000 1.148 282 F CA -0.820 57.017 58.000 -0.272 0.000 0.940 282 F CB 2.433 41.318 39.000 -0.192 0.000 1.194 282 F HN 0.376 nan 8.300 nan 0.000 0.438 283 L N 4.646 125.651 121.223 -0.365 0.000 2.325 283 L HA 0.655 4.995 4.340 0.000 0.000 0.281 283 L C -1.696 174.887 176.870 -0.479 0.000 1.004 283 L CA -0.533 54.104 54.840 -0.339 0.000 0.823 283 L CB 0.572 42.474 42.059 -0.261 0.000 1.236 283 L HN 0.357 nan 8.230 nan 0.000 0.415 284 F N 4.737 124.491 119.950 -0.326 0.000 2.334 284 F HA 0.516 5.043 4.527 0.000 0.000 0.367 284 F C 0.502 176.215 175.800 -0.145 0.000 1.115 284 F CA -0.365 57.508 58.000 -0.212 0.000 1.116 284 F CB 0.841 39.698 39.000 -0.239 0.000 1.230 284 F HN 0.431 nan 8.300 nan 0.000 0.484 285 R N 1.939 122.435 120.500 -0.005 0.000 2.265 285 R HA 0.505 4.845 4.340 0.000 0.000 0.328 285 R C 0.817 177.113 176.300 -0.007 0.000 0.969 285 R CA 0.063 56.144 56.100 -0.032 0.000 0.832 285 R CB 0.843 31.100 30.300 -0.072 0.000 1.139 285 R HN 0.884 nan 8.270 nan 0.000 0.457 286 G N 3.024 111.804 108.800 -0.033 0.000 2.198 286 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 286 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 286 G C -0.051 174.812 174.900 -0.062 0.000 1.025 286 G CA 0.232 45.306 45.100 -0.044 0.000 0.769 286 G HN 0.623 nan 8.290 nan 0.000 0.507 287 C N -0.789 118.463 119.300 -0.079 0.000 2.335 287 C HA 0.862 5.322 4.460 0.000 0.000 0.363 287 C C 0.389 175.145 174.990 -0.390 0.000 1.198 287 C CA -0.561 58.440 59.018 -0.029 0.000 2.279 287 C CB 1.053 28.928 27.740 0.225 0.000 2.334 287 C HN 0.606 nan 8.230 nan 0.000 0.559 288 H N -1.183 117.921 119.070 0.057 0.000 2.894 288 H HA 0.483 5.039 4.556 0.000 0.000 0.367 288 H C -0.333 174.962 175.328 -0.055 0.000 1.144 288 H CA -0.658 55.290 56.048 -0.168 0.000 1.180 288 H CB 0.595 30.249 29.762 -0.181 0.000 1.758 288 H HN 0.577 nan 8.280 nan 0.000 0.541 289 F N -1.009 119.016 119.950 0.125 0.000 3.091 289 F HA -0.279 4.248 4.527 0.000 0.000 0.288 289 F C -0.300 175.555 175.800 0.091 0.000 0.907 289 F CA -0.135 57.925 58.000 0.100 0.000 1.028 289 F CB -2.263 36.804 39.000 0.112 0.000 1.022 289 F HN 0.354 nan 8.300 nan 0.000 0.665 290 C N 0.587 119.945 119.300 0.097 0.000 2.397 290 C HA 0.790 5.250 4.460 0.000 0.000 0.343 290 C C 0.458 175.435 174.990 -0.022 0.000 1.188 290 C CA -1.071 58.008 59.018 0.101 0.000 1.992 290 C CB 1.953 29.793 27.740 0.167 0.000 2.358 290 C HN 0.326 nan 8.230 nan 0.000 0.518 291 K N 1.344 121.757 120.400 0.022 0.000 2.469 291 K HA 0.598 4.918 4.320 0.000 0.000 0.254 291 K C -1.243 175.357 176.600 0.000 0.000 0.939 291 K CA -0.695 55.601 56.287 0.016 0.000 0.812 291 K CB 1.976 34.495 32.500 0.031 0.000 1.301 291 K HN 0.457 nan 8.250 nan 0.000 0.433 292 M N 2.991 122.594 119.600 0.005 0.000 2.044 292 M HA 0.263 4.743 4.480 0.000 0.000 0.333 292 M C -1.760 174.491 176.300 -0.081 0.000 1.004 292 M CA -0.613 54.682 55.300 -0.009 0.000 0.954 292 M CB 1.107 33.701 32.600 -0.010 0.000 1.468 292 M HN 0.325 nan 8.290 nan 0.000 0.414 293 V N 4.941 124.731 119.914 -0.207 0.000 2.459 293 V HA 0.412 4.532 4.120 0.000 0.000 0.295 293 V C -0.201 175.782 176.094 -0.184 0.000 1.029 293 V CA -0.650 61.481 62.300 -0.282 0.000 0.874 293 V CB 1.662 33.088 31.823 -0.663 0.000 0.985 293 V HN 0.880 nan 8.190 nan 0.000 0.438 294 D N 2.127 122.491 120.400 -0.059 0.000 2.686 294 D HA -0.183 4.458 4.640 0.000 0.000 0.235 294 D C 0.670 176.979 176.300 0.016 0.000 1.160 294 D CA 1.191 55.196 54.000 0.008 0.000 0.645 294 D CB -0.663 40.148 40.800 0.018 0.000 1.039 294 D HN 1.014 nan 8.370 nan 0.000 0.423 295 A N 0.848 123.683 122.820 0.024 0.000 2.580 295 A HA 0.012 4.332 4.320 0.000 0.000 0.244 295 A C 1.019 178.626 177.584 0.037 0.000 1.045 295 A CA 0.251 52.287 52.037 -0.002 0.000 0.761 295 A CB 0.152 19.183 19.000 0.052 0.000 0.962 295 A HN 0.241 nan 8.150 nan 0.000 0.512 296 N N 2.655 121.371 118.700 0.026 0.000 3.331 296 N HA -0.018 4.722 4.740 0.000 0.000 0.303 296 N C 0.308 175.860 175.510 0.070 0.000 1.326 296 N CA 0.355 53.439 53.050 0.057 0.000 1.207 296 N CB -1.079 37.455 38.487 0.077 0.000 1.477 296 N HN 0.775 nan 8.380 nan 0.000 0.541 297 N N 0.283 119.021 118.700 0.063 0.000 2.714 297 N HA -0.131 4.609 4.740 0.000 0.000 0.253 297 N C -2.370 173.199 175.510 0.098 0.000 1.024 297 N CA -0.214 52.878 53.050 0.070 0.000 0.726 297 N CB -0.020 38.501 38.487 0.057 0.000 0.908 297 N HN 0.376 nan 8.380 nan 0.000 0.542 298 P HA 0.035 nan 4.420 nan 0.000 0.271 298 P C -0.470 176.923 177.300 0.155 0.000 1.216 298 P CA 0.047 63.216 63.100 0.115 0.000 0.776 298 P CB 1.472 33.300 31.700 0.214 0.000 0.881 299 S N 1.890 117.686 115.700 0.161 0.000 2.430 299 S HA 0.489 4.960 4.470 0.000 0.000 0.289 299 S C 0.669 175.392 174.600 0.206 0.000 1.143 299 S CA -0.543 57.817 58.200 0.266 0.000 1.067 299 S CB -0.345 63.041 63.200 0.309 0.000 0.964 299 S HN 0.588 nan 8.310 nan 0.000 0.485 300 G N 3.236 112.175 108.800 0.231 0.000 2.636 300 G HA2 0.510 4.470 3.960 0.000 0.000 0.246 300 G HA3 0.510 4.470 3.960 0.000 0.000 0.246 300 G C 0.534 175.522 174.900 0.146 0.000 1.216 300 G CA -0.148 45.053 45.100 0.168 0.000 0.854 300 G HN 0.887 nan 8.290 nan 0.000 0.572 301 G N -0.587 108.269 108.800 0.093 0.000 2.940 301 G HA2 0.390 4.350 3.960 0.000 0.000 0.164 301 G HA3 0.390 4.350 3.960 0.000 0.000 0.164 301 G C 1.028 175.986 174.900 0.096 0.000 1.326 301 G CA 0.066 45.214 45.100 0.081 0.000 1.020 301 G HN 0.594 nan 8.290 nan 0.000 0.586 302 K N -0.264 120.181 120.400 0.075 0.000 2.103 302 K HA 0.031 4.351 4.320 0.000 0.000 0.204 302 K C 0.489 177.124 176.600 0.059 0.000 1.052 302 K CA 0.969 57.305 56.287 0.082 0.000 0.945 302 K CB -0.150 32.391 32.500 0.067 0.000 0.722 302 K HN 0.361 nan 8.250 nan 0.000 0.443 303 D N -0.517 119.903 120.400 0.032 0.000 2.466 303 D HA 0.222 4.862 4.640 0.000 0.000 0.262 303 D C -0.044 176.273 176.300 0.028 0.000 1.177 303 D CA -0.023 53.989 54.000 0.020 0.000 1.035 303 D CB 0.473 41.264 40.800 -0.015 0.000 1.105 303 D HN 0.254 nan 8.370 nan 0.000 0.551 304 G N -0.070 108.750 108.800 0.033 0.000 2.414 304 G HA2 0.119 4.079 3.960 0.000 0.000 0.236 304 G HA3 0.119 4.079 3.960 0.000 0.000 0.236 304 G C 1.302 176.223 174.900 0.036 0.000 1.293 304 G CA -0.268 44.860 45.100 0.046 0.000 0.869 304 G HN 0.430 nan 8.290 nan 0.000 0.556 305 I N 1.073 121.690 120.570 0.079 0.000 2.252 305 I HA 0.014 4.184 4.170 0.000 0.000 0.245 305 I C 0.695 176.908 176.117 0.160 0.000 1.102 305 I CA 1.156 62.536 61.300 0.134 0.000 1.385 305 I CB -0.170 37.945 38.000 0.192 0.000 1.064 305 I HN 0.274 nan 8.210 nan 0.000 0.414 306 I N 0.414 121.023 120.570 0.064 0.000 2.468 306 I HA 0.260 4.430 4.170 0.000 0.000 0.285 306 I C -0.925 175.081 176.117 -0.186 0.000 1.039 306 I CA -0.159 61.119 61.300 -0.036 0.000 1.074 306 I CB 1.902 39.840 38.000 -0.104 0.000 1.228 306 I HN -0.141 nan 8.210 nan 0.000 0.436 307 T N 5.694 120.090 114.554 -0.262 0.000 2.848 307 T HA 0.534 4.885 4.350 0.000 0.000 0.285 307 T C -0.759 173.664 174.700 -0.461 0.000 0.995 307 T CA -0.393 61.526 62.100 -0.300 0.000 0.970 307 T CB 1.047 69.809 68.868 -0.176 0.000 0.976 307 T HN 0.099 nan 8.240 nan 0.000 0.441 308 F N 2.431 122.208 119.950 -0.289 0.000 2.325 308 F HA 0.370 4.898 4.527 0.000 0.000 0.369 308 F C 0.675 176.377 175.800 -0.163 0.000 1.095 308 F CA -0.851 57.012 58.000 -0.227 0.000 1.082 308 F CB 1.081 39.838 39.000 -0.404 0.000 1.289 308 F HN 0.474 nan 8.300 nan 0.000 0.462 309 E N 2.862 123.052 120.200 -0.017 0.000 2.133 309 E HA 0.323 4.673 4.350 0.000 0.000 0.274 309 E C -0.850 175.699 176.600 -0.085 0.000 0.930 309 E CA -0.415 55.926 56.400 -0.098 0.000 0.770 309 E CB 0.670 30.269 29.700 -0.169 0.000 1.104 309 E HN 0.586 nan 8.360 nan 0.000 0.403 310 N N 4.616 123.250 118.700 -0.111 0.000 2.642 310 N HA 0.185 4.926 4.740 0.000 0.000 0.308 310 N C 0.438 175.829 175.510 -0.199 0.000 1.914 310 N CA -0.072 52.898 53.050 -0.135 0.000 0.893 310 N CB 0.675 39.090 38.487 -0.121 0.000 1.322 310 N HN 0.444 nan 8.380 nan 0.000 0.490 311 L N -1.013 120.096 121.223 -0.190 0.000 2.217 311 L HA 0.097 4.437 4.340 0.000 0.000 0.211 311 L C 0.265 177.031 176.870 -0.173 0.000 1.107 311 L CA 0.917 55.630 54.840 -0.211 0.000 0.783 311 L CB 0.008 41.956 42.059 -0.185 0.000 0.919 311 L HN 0.134 nan 8.230 nan 0.000 0.442 312 S N -1.243 114.385 115.700 -0.120 0.000 2.578 312 S HA 0.715 5.185 4.470 0.000 0.000 0.301 312 S C 0.311 174.888 174.600 -0.038 0.000 1.091 312 S CA -0.104 58.052 58.200 -0.074 0.000 1.032 312 S CB 1.940 65.111 63.200 -0.048 0.000 1.064 312 S HN 0.469 nan 8.310 nan 0.000 0.508 313 G N 2.432 111.226 108.800 -0.010 0.000 2.584 313 G HA2 -0.157 3.803 3.960 0.000 0.000 0.229 313 G HA3 -0.157 3.803 3.960 0.000 0.000 0.229 313 G C -1.201 173.732 174.900 0.056 0.000 1.320 313 G CA -0.462 44.663 45.100 0.042 0.000 0.891 313 G HN 0.657 nan 8.290 nan 0.000 0.573 314 D N -0.211 120.268 120.400 0.132 0.000 2.358 314 D HA 0.352 4.993 4.640 0.000 0.000 0.244 314 D C 0.370 176.828 176.300 0.264 0.000 1.163 314 D CA 0.110 54.221 54.000 0.185 0.000 0.945 314 D CB 0.307 41.171 40.800 0.106 0.000 1.152 314 D HN 0.384 nan 8.370 nan 0.000 0.451 315 W N 0.599 121.956 121.300 0.094 0.000 2.223 315 W HA 0.269 4.930 4.660 0.000 0.000 0.334 315 W C 1.323 177.931 176.519 0.147 0.000 1.334 315 W CA -0.034 57.361 57.345 0.083 0.000 1.246 315 W CB 0.173 29.650 29.460 0.029 0.000 1.184 315 W HN 0.219 nan 8.180 nan 0.000 0.563 316 G N 3.069 112.001 108.800 0.220 0.000 2.380 316 G HA2 0.303 4.263 3.960 0.000 0.000 0.242 316 G HA3 0.303 4.263 3.960 0.000 0.000 0.242 316 G C -0.887 174.044 174.900 0.052 0.000 1.298 316 G CA -0.337 44.775 45.100 0.019 0.000 0.878 316 G HN 0.441 nan 8.290 nan 0.000 0.542 317 K N 0.710 121.079 120.400 -0.052 0.000 2.527 317 K HA 0.533 4.853 4.320 0.000 0.000 0.260 317 K C 0.561 176.765 176.600 -0.661 0.000 0.937 317 K CA -0.145 55.976 56.287 -0.277 0.000 0.826 317 K CB 1.431 33.804 32.500 -0.212 0.000 1.359 317 K HN 1.265 nan 8.250 nan 0.000 0.434 318 G N 1.794 110.277 108.800 -0.529 0.000 2.143 318 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 318 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 318 G C -0.796 173.899 174.900 -0.342 0.000 0.991 318 G CA 0.391 45.275 45.100 -0.360 0.000 0.689 318 G HN 0.694 nan 8.290 nan 0.000 0.522 319 N N -0.104 118.224 118.700 -0.619 0.000 2.419 319 N HA 0.628 5.368 4.740 0.000 0.000 0.264 319 N C -0.810 174.146 175.510 -0.923 0.000 1.031 319 N CA -0.325 52.195 53.050 -0.884 0.000 0.951 319 N CB 0.693 38.381 38.487 -1.330 0.000 1.101 319 N HN 0.293 nan 8.380 nan 0.000 0.488 320 Y N 0.244 120.184 120.300 -0.599 0.000 2.576 320 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 320 Y C -0.359 175.483 175.900 -0.097 0.000 1.018 320 Y CA -1.041 56.902 58.100 -0.262 0.000 1.050 320 Y CB 1.485 39.856 38.460 -0.149 0.000 1.280 320 Y HN 0.100 nan 8.280 nan 0.000 0.474 321 V N 4.659 124.689 119.914 0.193 0.000 2.350 321 V HA 0.395 4.515 4.120 0.000 0.000 0.285 321 V C -0.833 175.309 176.094 0.079 0.000 1.014 321 V CA -0.580 61.757 62.300 0.062 0.000 0.831 321 V CB 0.959 32.695 31.823 -0.145 0.000 1.000 321 V HN 0.449 nan 8.190 nan 0.000 0.433 322 I N 4.539 125.139 120.570 0.050 0.000 2.382 322 I HA 0.698 4.868 4.170 0.000 0.000 0.286 322 I C 0.769 176.930 176.117 0.074 0.000 1.002 322 I CA 0.140 61.468 61.300 0.048 0.000 1.135 322 I CB 0.792 38.767 38.000 -0.042 0.000 1.288 322 I HN 0.822 nan 8.210 nan 0.000 0.448 323 G N 4.583 113.470 108.800 0.145 0.000 2.752 323 G HA2 0.232 4.192 3.960 0.000 0.000 0.234 323 G HA3 0.232 4.192 3.960 0.000 0.000 0.234 323 G C 0.260 175.301 174.900 0.235 0.000 1.367 323 G CA 0.160 45.354 45.100 0.156 0.000 0.879 323 G HN 1.683 nan 8.290 nan 0.000 0.563 324 G N -1.199 107.693 108.800 0.152 0.000 2.750 324 G HA2 0.413 4.373 3.960 0.000 0.000 0.228 324 G HA3 0.413 4.373 3.960 0.000 0.000 0.228 324 G C -0.061 174.895 174.900 0.093 0.000 1.367 324 G CA 1.333 46.518 45.100 0.141 0.000 0.871 324 G HN 2.730 nan 8.290 nan 0.000 0.560 325 R N -2.085 118.445 120.500 0.050 0.000 2.716 325 R HA 0.829 5.169 4.340 0.000 0.000 0.271 325 R C -0.452 175.846 176.300 -0.004 0.000 1.028 325 R CA -0.282 55.729 56.100 -0.149 0.000 0.883 325 R CB 1.345 31.556 30.300 -0.147 0.000 1.250 325 R HN 1.655 nan 8.270 nan 0.000 0.465 326 T N -1.659 112.852 114.554 -0.071 0.000 2.883 326 T HA 0.702 5.052 4.350 0.000 0.000 0.296 326 T C -0.726 173.976 174.700 0.004 0.000 1.117 326 T CA -0.846 61.292 62.100 0.064 0.000 1.006 326 T CB 2.036 71.031 68.868 0.213 0.000 1.191 326 T HN 0.491 nan 8.240 nan 0.000 0.508 327 S N 0.775 116.488 115.700 0.023 0.000 2.549 327 S HA 0.751 5.222 4.470 0.000 0.000 0.280 327 S C -1.325 173.224 174.600 -0.084 0.000 1.109 327 S CA -0.580 57.538 58.200 -0.136 0.000 0.905 327 S CB 0.516 63.592 63.200 -0.206 0.000 1.081 327 S HN 0.887 nan 8.310 nan 0.000 0.477 328 Y N 0.203 120.553 120.300 0.084 0.000 2.910 328 Y HA -0.068 4.482 4.550 0.000 0.000 0.465 328 Y C 0.839 176.782 175.900 0.072 0.000 1.206 328 Y CA 1.042 59.198 58.100 0.093 0.000 2.474 328 Y CB -1.519 37.065 38.460 0.207 0.000 1.242 328 Y HN 1.742 nan 8.280 nan 0.000 0.634 329 G N -1.163 107.828 108.800 0.319 0.000 2.719 329 G HA2 0.133 4.093 3.960 0.000 0.000 0.686 329 G HA3 0.133 4.093 3.960 0.000 0.000 0.686 329 G C 0.307 175.258 174.900 0.085 0.000 1.201 329 G CA -0.038 45.170 45.100 0.180 0.000 0.768 329 G HN 1.150 nan 8.290 nan 0.000 0.629 330 S N -0.479 115.284 115.700 0.104 0.000 2.436 330 S HA 0.202 4.672 4.470 0.000 0.000 0.228 330 S C 1.798 176.350 174.600 -0.080 0.000 1.014 330 S CA 1.914 60.144 58.200 0.049 0.000 0.950 330 S CB -0.183 63.143 63.200 0.210 0.000 0.784 330 S HN 1.787 nan 8.310 nan 0.000 0.504 331 V N -1.819 118.074 119.914 -0.035 0.000 4.781 331 V HA 0.580 4.701 4.120 0.000 0.000 0.288 331 V C 0.099 176.168 176.094 -0.042 0.000 1.442 331 V CA -0.976 61.287 62.300 -0.061 0.000 0.846 331 V CB 0.372 32.179 31.823 -0.026 0.000 1.330 331 V HN 0.032 nan 8.190 nan 0.000 0.450 332 S N 0.752 116.440 115.700 -0.020 0.000 2.576 332 S HA 0.291 4.761 4.470 0.000 0.000 0.276 332 S C 1.251 175.890 174.600 0.064 0.000 1.339 332 S CA 0.158 58.364 58.200 0.010 0.000 1.039 332 S CB 1.204 64.410 63.200 0.010 0.000 0.902 332 S HN 0.755 nan 8.310 nan 0.000 0.516 333 S N 1.670 117.428 115.700 0.096 0.000 2.345 333 S HA 0.106 4.576 4.470 0.000 0.000 0.220 333 S C 0.785 175.479 174.600 0.157 0.000 1.031 333 S CA 0.807 59.115 58.200 0.180 0.000 0.996 333 S CB -0.060 63.317 63.200 0.295 0.000 0.882 333 S HN 0.896 nan 8.310 nan 0.000 0.445 334 A N 1.591 124.484 122.820 0.122 0.000 2.343 334 A HA 0.671 4.991 4.320 0.000 0.000 0.308 334 A C -0.644 176.997 177.584 0.095 0.000 1.092 334 A CA -0.819 51.216 52.037 -0.002 0.000 0.751 334 A CB 1.125 20.022 19.000 -0.171 0.000 1.203 334 A HN 0.381 nan 8.150 nan 0.000 0.452 335 Q N 1.041 120.850 119.800 0.016 0.000 2.416 335 Q HA 0.814 5.155 4.340 0.000 0.000 0.281 335 Q C -1.945 174.077 176.000 0.037 0.000 1.067 335 Q CA -0.666 55.257 55.803 0.200 0.000 0.809 335 Q CB 1.808 30.739 28.738 0.322 0.000 1.418 335 Q HN 0.445 nan 8.270 nan 0.000 0.411 336 F N 0.844 120.968 119.950 0.290 0.000 2.551 336 F HA 0.627 5.155 4.527 0.000 0.000 0.316 336 F C -1.043 174.864 175.800 0.178 0.000 1.089 336 F CA -0.901 57.234 58.000 0.226 0.000 0.915 336 F CB 1.996 41.122 39.000 0.209 0.000 1.186 336 F HN 0.403 nan 8.300 nan 0.000 0.456 337 L N 2.351 123.696 121.223 0.202 0.000 2.406 337 L HA 0.545 4.885 4.340 0.000 0.000 0.272 337 L C 0.147 177.019 176.870 0.004 0.000 0.980 337 L CA -0.692 54.163 54.840 0.025 0.000 0.831 337 L CB 1.889 43.788 42.059 -0.266 0.000 1.253 337 L HN 0.616 nan 8.230 nan 0.000 0.406 338 R N 1.865 122.357 120.500 -0.014 0.000 3.264 338 R HA -0.219 4.121 4.340 0.000 0.000 0.251 338 R C -0.868 175.464 176.300 0.053 0.000 0.971 338 R CA 0.331 56.273 56.100 -0.263 0.000 0.658 338 R CB -1.039 28.880 30.300 -0.635 0.000 1.095 338 R HN 0.797 nan 8.270 nan 0.000 0.443 339 N N 0.289 119.204 118.700 0.359 0.000 2.361 339 N HA 0.387 5.127 4.740 0.000 0.000 0.302 339 N C -1.282 174.517 175.510 0.482 0.000 1.074 339 N CA -0.804 52.461 53.050 0.359 0.000 0.850 339 N CB 1.418 40.041 38.487 0.226 0.000 1.228 339 N HN 0.244 nan 8.380 nan 0.000 0.491 340 N N 0.306 119.204 118.700 0.330 0.000 2.533 340 N HA 0.288 5.028 4.740 0.000 0.000 0.289 340 N C 0.176 175.683 175.510 -0.006 0.000 1.103 340 N CA -0.456 52.683 53.050 0.148 0.000 0.877 340 N CB 1.414 39.854 38.487 -0.078 0.000 1.419 340 N HN 0.645 nan 8.380 nan 0.000 0.517 341 G N 1.129 109.900 108.800 -0.047 0.000 2.848 341 G HA2 0.344 4.304 3.960 0.000 0.000 0.208 341 G HA3 0.344 4.304 3.960 0.000 0.000 0.208 341 G C 0.785 175.633 174.900 -0.086 0.000 1.152 341 G CA 0.438 45.472 45.100 -0.110 0.000 0.789 341 G HN 1.009 nan 8.290 nan 0.000 0.531 342 G N -0.627 108.103 108.800 -0.116 0.000 2.796 342 G HA2 -0.217 3.743 3.960 0.000 0.000 0.226 342 G HA3 -0.217 3.743 3.960 0.000 0.000 0.226 342 G C 0.449 175.313 174.900 -0.060 0.000 1.381 342 G CA -0.134 44.835 45.100 -0.218 0.000 0.867 342 G HN 0.110 nan 8.290 nan 0.000 0.552 343 F N 1.209 121.139 119.950 -0.033 0.000 2.202 343 F HA -0.021 4.506 4.527 0.000 0.000 0.301 343 F C 2.764 178.554 175.800 -0.017 0.000 1.082 343 F CA 1.988 59.972 58.000 -0.027 0.000 1.313 343 F CB -0.476 38.507 39.000 -0.028 0.000 1.024 343 F HN 0.683 nan 8.300 nan 0.000 0.495 344 E N 0.530 120.818 120.200 0.147 0.000 2.472 344 E HA -0.192 4.158 4.350 0.000 0.000 0.200 344 E C 0.049 176.688 176.600 0.065 0.000 1.046 344 E CA 0.303 56.760 56.400 0.095 0.000 0.871 344 E CB -0.426 29.320 29.700 0.077 0.000 0.806 344 E HN 0.184 nan 8.360 nan 0.000 0.533 345 R N 1.404 121.930 120.500 0.044 0.000 3.251 345 R HA -0.164 4.177 4.340 0.000 0.000 0.249 345 R C -0.753 175.525 176.300 -0.036 0.000 0.949 345 R CA 0.937 57.034 56.100 -0.005 0.000 0.645 345 R CB -2.895 27.410 30.300 0.007 0.000 1.065 345 R HN 0.277 nan 8.270 nan 0.000 0.452 346 D N 0.677 121.048 120.400 -0.049 0.000 2.517 346 D HA 0.481 5.121 4.640 0.000 0.000 0.220 346 D C 0.641 176.685 176.300 -0.428 0.000 1.158 346 D CA 1.251 55.228 54.000 -0.039 0.000 0.992 346 D CB 0.173 41.016 40.800 0.071 0.000 1.058 346 D HN 0.593 nan 8.370 nan 0.000 0.516 347 G N 0.271 108.520 108.800 -0.918 0.000 2.350 347 G HA2 0.540 4.500 3.960 0.000 0.000 0.305 347 G HA3 0.540 4.500 3.960 0.000 0.000 0.305 347 G C -0.190 174.080 174.900 -1.049 0.000 1.479 347 G CA -0.056 44.211 45.100 -1.389 0.000 0.949 347 G HN 0.780 nan 8.290 nan 0.000 0.651 348 G N -2.171 106.068 108.800 -0.936 0.000 2.280 348 G HA2 0.485 4.445 3.960 0.000 0.000 0.277 348 G HA3 0.485 4.445 3.960 0.000 0.000 0.277 348 G C -1.372 173.385 174.900 -0.239 0.000 1.288 348 G CA 0.461 45.062 45.100 -0.832 0.000 1.075 348 G HN 1.853 nan 8.290 nan 0.000 0.480 349 V N 0.676 120.474 119.914 -0.194 0.000 2.483 349 V HA 0.736 4.856 4.120 0.000 0.000 0.297 349 V C -0.128 176.063 176.094 0.162 0.000 1.027 349 V CA -0.424 61.956 62.300 0.134 0.000 0.855 349 V CB 1.278 33.312 31.823 0.352 0.000 0.995 349 V HN 0.713 nan 8.190 nan 0.000 0.424 350 I N 3.061 123.742 120.570 0.185 0.000 2.534 350 I HA 0.649 4.820 4.170 0.000 0.000 0.288 350 I C 0.902 177.133 176.117 0.189 0.000 1.077 350 I CA -0.489 60.909 61.300 0.163 0.000 1.051 350 I CB 2.074 40.133 38.000 0.098 0.000 1.234 350 I HN 0.803 nan 8.210 nan 0.000 0.425 351 G N 4.190 113.108 108.800 0.196 0.000 2.198 351 G HA2 -0.308 3.652 3.960 0.000 0.000 0.260 351 G HA3 -0.308 3.652 3.960 0.000 0.000 0.260 351 G C -0.328 174.723 174.900 0.251 0.000 1.025 351 G CA 0.035 45.243 45.100 0.180 0.000 0.769 351 G HN 0.485 nan 8.290 nan 0.000 0.507 352 F N 1.243 121.274 119.950 0.134 0.000 2.425 352 F HA 0.737 5.265 4.527 0.000 0.000 0.331 352 F C 0.323 176.197 175.800 0.123 0.000 1.085 352 F CA -0.431 57.645 58.000 0.127 0.000 1.028 352 F CB 1.956 41.054 39.000 0.163 0.000 1.177 352 F HN 0.001 nan 8.300 nan 0.000 0.487 353 T N 3.574 117.708 114.554 -0.701 0.000 2.841 353 T HA 0.413 4.763 4.350 0.000 0.000 0.285 353 T C -1.109 173.004 174.700 -0.979 0.000 0.991 353 T CA -0.671 61.076 62.100 -0.588 0.000 0.966 353 T CB 1.263 69.970 68.868 -0.269 0.000 0.962 353 T HN 0.597 nan 8.240 nan 0.000 0.438 354 S N 2.888 118.238 115.700 -0.584 0.000 2.478 354 S HA 0.645 5.115 4.470 0.000 0.000 0.312 354 S C -1.507 173.022 174.600 -0.118 0.000 1.094 354 S CA -0.662 57.321 58.200 -0.363 0.000 1.081 354 S CB 0.623 63.721 63.200 -0.171 0.000 1.007 354 S HN 0.646 nan 8.310 nan 0.000 0.475 355 Y N 4.461 124.632 120.300 -0.215 0.000 2.364 355 Y HA 0.602 5.152 4.550 0.000 0.000 0.340 355 Y C 0.335 176.109 175.900 -0.210 0.000 0.975 355 Y CA -0.633 57.354 58.100 -0.189 0.000 1.089 355 Y CB 1.096 39.413 38.460 -0.238 0.000 1.192 355 Y HN 0.928 nan 8.280 nan 0.000 0.454 356 R N 3.080 123.032 120.500 -0.913 0.000 3.322 356 R HA -0.189 4.151 4.340 0.000 0.000 0.253 356 R C -1.191 174.928 176.300 -0.301 0.000 0.987 356 R CA 0.718 56.340 56.100 -0.796 0.000 0.666 356 R CB -1.731 27.659 30.300 -1.518 0.000 1.072 356 R HN 0.853 nan 8.270 nan 0.000 0.447 357 A N -0.045 122.681 122.820 -0.156 0.000 2.477 357 A HA 0.454 4.775 4.320 0.000 0.000 0.246 357 A C 1.719 179.244 177.584 -0.098 0.000 1.078 357 A CA 0.212 52.199 52.037 -0.082 0.000 0.770 357 A CB 0.341 19.315 19.000 -0.043 0.000 1.011 357 A HN 0.636 nan 8.150 nan 0.000 0.494 358 G N 0.590 109.254 108.800 -0.227 0.000 2.448 358 G HA2 -0.062 3.898 3.960 0.000 0.000 0.219 358 G HA3 -0.062 3.898 3.960 0.000 0.000 0.219 358 G C 0.979 175.811 174.900 -0.115 0.000 1.127 358 G CA 1.315 46.109 45.100 -0.511 0.000 0.766 358 G HN 0.860 nan 8.290 nan 0.000 0.552 359 E N -1.138 119.022 120.200 -0.068 0.000 3.419 359 E HA 0.330 4.680 4.350 0.000 0.000 0.273 359 E C -0.140 176.474 176.600 0.023 0.000 0.962 359 E CA -0.300 56.066 56.400 -0.056 0.000 1.015 359 E CB 0.605 30.136 29.700 -0.281 0.000 2.979 359 E HN 0.197 nan 8.360 nan 0.000 0.568 360 S N -0.820 114.846 115.700 -0.057 0.000 2.568 360 S HA 0.439 4.909 4.470 0.000 0.000 0.302 360 S C 0.525 175.092 174.600 -0.055 0.000 1.082 360 S CA -0.317 57.855 58.200 -0.047 0.000 1.009 360 S CB 1.642 64.793 63.200 -0.081 0.000 1.069 360 S HN 0.556 nan 8.310 nan 0.000 0.500 361 G N 0.839 109.574 108.800 -0.109 0.000 2.414 361 G HA2 0.066 4.026 3.960 0.000 0.000 0.215 361 G HA3 0.066 4.026 3.960 0.000 0.000 0.215 361 G C 0.052 174.938 174.900 -0.024 0.000 1.188 361 G CA 0.747 45.782 45.100 -0.108 0.000 0.783 361 G HN 0.540 nan 8.290 nan 0.000 0.537 362 V N 0.016 119.843 119.914 -0.144 0.000 2.577 362 V HA 0.560 4.680 4.120 0.000 0.000 0.303 362 V C -0.578 175.525 176.094 0.016 0.000 1.042 362 V CA -0.926 61.395 62.300 0.035 0.000 0.872 362 V CB 1.996 33.902 31.823 0.138 0.000 0.998 362 V HN 0.321 nan 8.190 nan 0.000 0.423 363 K N 2.769 123.230 120.400 0.102 0.000 2.482 363 K HA 0.668 4.988 4.320 0.000 0.000 0.251 363 K C -0.646 176.064 176.600 0.183 0.000 0.936 363 K CA -0.391 55.920 56.287 0.039 0.000 0.791 363 K CB 2.141 34.609 32.500 -0.054 0.000 1.213 363 K HN 0.805 nan 8.250 nan 0.000 0.428 364 T N 0.500 115.097 114.554 0.072 0.000 2.758 364 T HA 0.339 4.689 4.350 0.000 0.000 0.285 364 T C -0.196 174.607 174.700 0.172 0.000 0.981 364 T CA -0.693 61.526 62.100 0.198 0.000 0.965 364 T CB 0.167 69.077 68.868 0.069 0.000 0.927 364 T HN 0.427 nan 8.240 nan 0.000 0.448 365 W N 2.456 123.804 121.300 0.079 0.000 2.148 365 W HA 0.380 5.040 4.660 0.000 0.000 0.347 365 W C 0.552 177.088 176.519 0.029 0.000 1.288 365 W CA 0.176 57.542 57.345 0.035 0.000 1.252 365 W CB 0.340 29.818 29.460 0.029 0.000 1.156 365 W HN 0.641 nan 8.180 nan 0.000 0.580 366 Q N 1.306 121.189 119.800 0.140 0.000 2.348 366 Q HA 0.683 5.023 4.340 0.000 0.000 0.271 366 Q C 0.434 176.524 176.000 0.149 0.000 1.067 366 Q CA -0.092 55.771 55.803 0.100 0.000 0.839 366 Q CB 1.858 30.597 28.738 0.001 0.000 1.354 366 Q HN 0.754 nan 8.270 nan 0.000 0.447 367 G N 0.353 109.224 108.800 0.118 0.000 2.698 367 G HA2 -0.219 3.741 3.960 0.000 0.000 0.233 367 G HA3 -0.219 3.741 3.960 0.000 0.000 0.233 367 G C -0.746 174.228 174.900 0.123 0.000 1.352 367 G CA -0.465 44.701 45.100 0.109 0.000 0.879 367 G HN 0.613 nan 8.290 nan 0.000 0.567 368 T N 0.280 114.890 114.554 0.094 0.000 2.806 368 T HA 0.533 4.883 4.350 0.000 0.000 0.290 368 T C 0.112 174.851 174.700 0.064 0.000 0.966 368 T CA -0.091 62.048 62.100 0.066 0.000 1.060 368 T CB 1.565 70.461 68.868 0.046 0.000 0.927 368 T HN 1.011 nan 8.240 nan 0.000 0.485 369 V N 3.558 123.483 119.914 0.018 0.000 2.443 369 V HA 0.696 4.817 4.120 0.000 0.000 0.293 369 V C 0.902 176.962 176.094 -0.057 0.000 1.021 369 V CA 0.289 62.573 62.300 -0.026 0.000 0.848 369 V CB 0.644 32.393 31.823 -0.124 0.000 0.998 369 V HN 1.230 nan 8.190 nan 0.000 0.424 370 G N 5.529 114.305 108.800 -0.041 0.000 2.588 370 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 370 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 370 G C 0.631 175.515 174.900 -0.026 0.000 1.211 370 G CA 0.374 45.448 45.100 -0.043 0.000 0.958 370 G HN 0.908 nan 8.290 nan 0.000 0.543 371 S N 0.348 116.029 115.700 -0.032 0.000 2.749 371 S HA 0.592 5.062 4.470 0.000 0.000 0.246 371 S C 0.260 174.847 174.600 -0.021 0.000 1.023 371 S CA 1.055 59.244 58.200 -0.019 0.000 1.012 371 S CB 0.944 64.135 63.200 -0.016 0.000 0.942 371 S HN 1.010 nan 8.310 nan 0.000 0.531 372 T N 0.728 115.260 114.554 -0.038 0.000 2.804 372 T HA 0.441 4.791 4.350 0.000 0.000 0.290 372 T C -0.668 174.007 174.700 -0.042 0.000 1.099 372 T CA -0.277 61.795 62.100 -0.047 0.000 1.011 372 T CB 1.779 70.590 68.868 -0.096 0.000 1.291 372 T HN 0.012 nan 8.240 nan 0.000 0.523 373 T N 0.813 115.343 114.554 -0.040 0.000 2.919 373 T HA 0.344 4.694 4.350 0.000 0.000 0.302 373 T C 1.209 175.863 174.700 -0.077 0.000 1.031 373 T CA 0.317 62.419 62.100 0.003 0.000 1.127 373 T CB 0.313 69.247 68.868 0.109 0.000 0.952 373 T HN 0.659 nan 8.240 nan 0.000 0.540 374 S N 3.969 119.682 115.700 0.022 0.000 2.539 374 S HA 0.291 4.761 4.470 0.000 0.000 0.221 374 S C 0.680 175.366 174.600 0.143 0.000 0.987 374 S CA -0.676 57.538 58.200 0.024 0.000 0.929 374 S CB 0.056 63.317 63.200 0.102 0.000 0.832 374 S HN 0.718 nan 8.310 nan 0.000 0.492 375 R N 1.404 122.014 120.500 0.184 0.000 2.801 375 R HA 0.412 4.752 4.340 0.000 0.000 0.273 375 R C -0.769 175.748 176.300 0.362 0.000 1.080 375 R CA 0.088 56.336 56.100 0.246 0.000 1.197 375 R CB 0.079 30.516 30.300 0.228 0.000 1.109 375 R HN 0.378 nan 8.270 nan 0.000 0.535 376 N N -0.570 118.275 118.700 0.242 0.000 2.242 376 N HA 0.378 5.118 4.740 0.000 0.000 0.292 376 N C -1.711 173.861 175.510 0.104 0.000 1.125 376 N CA -0.608 52.652 53.050 0.350 0.000 0.783 376 N CB 1.524 40.200 38.487 0.316 0.000 1.558 376 N HN 0.358 nan 8.380 nan 0.000 0.472 377 Y N -0.096 120.365 120.300 0.268 0.000 2.581 377 Y HA 0.433 4.983 4.550 0.000 0.000 0.345 377 Y C -0.007 175.934 175.900 0.068 0.000 1.036 377 Y CA -0.960 57.166 58.100 0.044 0.000 1.042 377 Y CB 1.486 39.892 38.460 -0.090 0.000 1.289 377 Y HN 0.477 nan 8.280 nan 0.000 0.471 378 N N 0.965 119.763 118.700 0.164 0.000 2.727 378 N HA -0.199 4.541 4.740 0.000 0.000 0.249 378 N C -1.324 174.246 175.510 0.099 0.000 1.048 378 N CA 0.827 53.962 53.050 0.142 0.000 0.714 378 N CB -1.073 37.464 38.487 0.083 0.000 0.959 378 N HN 0.510 nan 8.380 nan 0.000 0.544 379 L N 0.161 121.515 121.223 0.219 0.000 2.332 379 L HA 0.366 4.706 4.340 0.000 0.000 0.269 379 L C 0.817 177.441 176.870 -0.410 0.000 1.016 379 L CA -0.738 53.933 54.840 -0.281 0.000 0.809 379 L CB 1.285 42.959 42.059 -0.643 0.000 1.280 379 L HN -0.016 nan 8.230 nan 0.000 0.447 380 Q N 0.972 120.386 119.800 -0.644 0.000 2.245 380 Q HA 0.512 4.852 4.340 0.000 0.000 0.256 380 Q C -1.700 173.782 176.000 -0.862 0.000 0.942 380 Q CA -0.376 55.147 55.803 -0.467 0.000 0.896 380 Q CB 2.132 30.750 28.738 -0.200 0.000 1.272 380 Q HN 0.301 nan 8.270 nan 0.000 0.442 381 F N 1.897 121.838 119.950 -0.015 0.000 2.771 381 F HA 0.456 4.983 4.527 0.000 0.000 0.365 381 F C -0.209 175.595 175.800 0.006 0.000 1.169 381 F CA -0.537 57.474 58.000 0.017 0.000 1.093 381 F CB 1.108 40.106 39.000 -0.003 0.000 1.363 381 F HN 0.250 nan 8.300 nan 0.000 0.496 382 R N 0.706 121.290 120.500 0.139 0.000 2.774 382 R HA 0.395 4.735 4.340 0.000 0.000 0.272 382 R C -1.027 175.344 176.300 0.118 0.000 1.000 382 R CA -1.197 54.956 56.100 0.089 0.000 0.906 382 R CB 1.800 32.132 30.300 0.053 0.000 1.227 382 R HN 0.391 nan 8.270 nan 0.000 0.468 383 D N 0.401 120.849 120.400 0.081 0.000 2.701 383 D HA -0.152 4.488 4.640 0.000 0.000 0.235 383 D C -0.914 175.479 176.300 0.156 0.000 1.155 383 D CA 1.230 55.286 54.000 0.093 0.000 0.649 383 D CB -0.844 40.002 40.800 0.078 0.000 1.050 383 D HN 0.357 nan 8.370 nan 0.000 0.425 384 S N -1.114 114.718 115.700 0.220 0.000 2.600 384 S HA 0.780 5.250 4.470 0.000 0.000 0.300 384 S C -0.015 174.809 174.600 0.374 0.000 1.087 384 S CA -0.777 57.633 58.200 0.350 0.000 0.965 384 S CB 3.094 66.637 63.200 0.572 0.000 1.089 384 S HN 0.015 nan 8.310 nan 0.000 0.496 385 V N 1.943 122.027 119.914 0.284 0.000 2.638 385 V HA 0.600 4.720 4.120 0.000 0.000 0.306 385 V C -1.022 175.115 176.094 0.072 0.000 1.052 385 V CA -0.613 61.800 62.300 0.189 0.000 0.885 385 V CB 1.887 33.752 31.823 0.070 0.000 0.999 385 V HN 0.664 nan 8.190 nan 0.000 0.424 386 V N 6.060 126.008 119.914 0.056 0.000 2.443 386 V HA 0.580 4.700 4.120 0.000 0.000 0.293 386 V C -0.446 175.613 176.094 -0.059 0.000 1.021 386 V CA -0.444 61.800 62.300 -0.095 0.000 0.848 386 V CB 1.679 33.316 31.823 -0.311 0.000 0.998 386 V HN 0.807 nan 8.190 nan 0.000 0.424 387 I N 1.453 121.988 120.570 -0.058 0.000 2.509 387 I HA 0.655 4.825 4.170 0.000 0.000 0.293 387 I C -0.392 175.699 176.117 -0.043 0.000 1.020 387 I CA -0.997 60.227 61.300 -0.126 0.000 1.088 387 I CB 1.543 39.529 38.000 -0.025 0.000 1.267 387 I HN 0.626 nan 8.210 nan 0.000 0.430 388 Y N 2.482 122.831 120.300 0.081 0.000 3.389 388 Y HA -0.138 4.412 4.550 0.000 0.000 0.213 388 Y C -2.218 173.795 175.900 0.188 0.000 1.272 388 Y CA -0.084 58.091 58.100 0.125 0.000 1.444 388 Y CB -2.200 36.136 38.460 -0.206 0.000 1.445 388 Y HN 0.560 nan 8.280 nan 0.000 0.583 389 P HA 0.190 nan 4.420 nan 0.000 0.278 389 P C 1.008 178.407 177.300 0.165 0.000 1.238 389 P CA -0.160 63.019 63.100 0.132 0.000 0.794 389 P CB 2.021 33.741 31.700 0.033 0.000 0.955 390 V N 0.844 120.836 119.914 0.130 0.000 2.453 390 V HA -0.137 3.983 4.120 0.000 0.000 0.247 390 V C 1.338 177.249 176.094 -0.305 0.000 1.048 390 V CA 1.773 64.009 62.300 -0.106 0.000 1.049 390 V CB -0.954 30.950 31.823 0.134 0.000 0.672 390 V HN 0.581 nan 8.190 nan 0.000 0.457 391 W N -0.764 120.423 121.300 -0.188 0.000 4.339 391 W HA 0.332 4.992 4.660 0.000 0.000 0.547 391 W C 0.257 176.686 176.519 -0.150 0.000 3.316 391 W CA -0.072 57.155 57.345 -0.196 0.000 1.224 391 W CB -0.529 28.817 29.460 -0.191 0.000 2.202 391 W HN -0.059 nan 8.180 nan 0.000 0.395 392 D N -0.701 119.796 120.400 0.161 0.000 2.272 392 D HA 0.337 4.977 4.640 0.000 0.000 0.247 392 D C 1.044 177.349 176.300 0.008 0.000 0.990 392 D CA -0.140 53.896 54.000 0.060 0.000 0.931 392 D CB 1.273 42.100 40.800 0.044 0.000 1.195 392 D HN 0.243 nan 8.370 nan 0.000 0.477 393 G N 0.050 108.869 108.800 0.032 0.000 2.496 393 G HA2 -0.051 3.909 3.960 0.000 0.000 0.214 393 G HA3 -0.051 3.909 3.960 0.000 0.000 0.214 393 G C -0.057 174.691 174.900 -0.254 0.000 1.234 393 G CA 0.485 45.557 45.100 -0.046 0.000 0.807 393 G HN 0.361 nan 8.290 nan 0.000 0.543 394 F N 0.388 120.383 119.950 0.074 0.000 2.477 394 F HA 0.424 4.951 4.527 0.000 0.000 0.335 394 F C -1.016 174.682 175.800 -0.169 0.000 1.130 394 F CA -1.276 56.718 58.000 -0.010 0.000 0.948 394 F CB 2.274 41.331 39.000 0.094 0.000 1.154 394 F HN -0.043 nan 8.300 nan 0.000 0.439 395 D N 4.834 125.201 120.400 -0.055 0.000 2.477 395 D HA 0.320 4.961 4.640 0.000 0.000 0.239 395 D C -0.168 176.023 176.300 -0.183 0.000 1.102 395 D CA -0.069 53.853 54.000 -0.130 0.000 0.901 395 D CB 0.579 41.298 40.800 -0.134 0.000 1.026 395 D HN 0.542 nan 8.370 nan 0.000 0.515 396 L N 2.541 123.613 121.223 -0.251 0.000 2.928 396 L HA 0.429 4.770 4.340 0.000 0.000 0.246 396 L C 1.290 178.093 176.870 -0.111 0.000 1.239 396 L CA -0.656 54.022 54.840 -0.270 0.000 1.035 396 L CB 0.585 42.408 42.059 -0.394 0.000 1.360 396 L HN 0.288 nan 8.230 nan 0.000 0.529 397 G N -0.570 108.183 108.800 -0.078 0.000 2.537 397 G HA2 0.457 4.417 3.960 0.000 0.000 0.273 397 G HA3 0.457 4.417 3.960 0.000 0.000 0.273 397 G C 0.545 175.460 174.900 0.026 0.000 1.189 397 G CA 0.416 45.516 45.100 -0.001 0.000 0.881 397 G HN 0.221 nan 8.290 nan 0.000 0.535 398 A N -0.214 122.637 122.820 0.053 0.000 2.141 398 A HA 0.362 4.682 4.320 0.000 0.000 0.201 398 A C 0.517 178.136 177.584 0.057 0.000 1.344 398 A CA 0.242 52.306 52.037 0.045 0.000 0.971 398 A CB 0.583 19.573 19.000 -0.017 0.000 1.035 398 A HN 0.501 nan 8.150 nan 0.000 0.480 399 D N 0.777 121.215 120.400 0.064 0.000 2.252 399 D HA 0.527 5.167 4.640 0.000 0.000 0.245 399 D C -0.194 176.138 176.300 0.052 0.000 1.009 399 D CA 0.269 54.262 54.000 -0.012 0.000 0.870 399 D CB 1.927 42.592 40.800 -0.226 0.000 1.251 399 D HN 0.298 nan 8.370 nan 0.000 0.460 408 R N 2.188 122.737 120.500 0.082 0.000 2.724 408 R HA 0.296 4.636 4.340 0.000 0.000 0.284 408 R C -2.643 173.714 176.300 0.095 0.000 1.481 408 R CA -1.213 54.949 56.100 0.103 0.000 1.652 408 R CB 1.754 32.145 30.300 0.151 0.000 1.175 408 R HN 0.014 nan 8.270 nan 0.000 0.613 409 P HA -0.027 nan 4.420 nan 0.000 0.264 409 P C 0.764 178.102 177.300 0.063 0.000 1.193 409 P CA 0.905 64.039 63.100 0.056 0.000 0.763 409 P CB 1.007 32.729 31.700 0.036 0.000 0.810 410 G N 1.416 110.256 108.800 0.067 0.000 2.159 410 G HA2 -0.186 3.775 3.960 0.000 0.000 0.256 410 G HA3 -0.186 3.775 3.960 0.000 0.000 0.256 410 G C -0.010 174.987 174.900 0.162 0.000 0.977 410 G CA 0.310 45.463 45.100 0.088 0.000 0.652 410 G HN 0.648 nan 8.290 nan 0.000 0.531 411 D N -1.759 118.721 120.400 0.133 0.000 2.798 411 D HA 0.511 5.151 4.640 0.000 0.000 0.308 411 D C -0.312 176.021 176.300 0.055 0.000 1.187 411 D CA -0.736 53.340 54.000 0.126 0.000 1.033 411 D CB 0.668 41.632 40.800 0.273 0.000 1.445 411 D HN -0.074 nan 8.370 nan 0.000 0.550 412 Y N 1.101 121.541 120.300 0.233 0.000 2.610 412 Y HA 0.173 4.723 4.550 0.000 0.000 0.332 412 Y C -1.372 174.638 175.900 0.184 0.000 1.201 412 Y CA -0.729 57.511 58.100 0.233 0.000 1.465 412 Y CB -0.043 38.681 38.460 0.442 0.000 1.283 412 Y HN -0.024 nan 8.280 nan 0.000 0.563 413 P HA 0.027 nan 4.420 nan 0.000 0.274 413 P C 0.684 178.076 177.300 0.154 0.000 1.231 413 P CA -0.263 62.937 63.100 0.166 0.000 0.790 413 P CB 1.205 32.967 31.700 0.104 0.000 0.951 414 I N 1.935 122.573 120.570 0.113 0.000 2.530 414 I HA -0.181 3.990 4.170 0.000 0.000 0.257 414 I C 2.161 178.310 176.117 0.053 0.000 1.179 414 I CA 2.039 63.392 61.300 0.089 0.000 1.440 414 I CB -1.707 36.328 38.000 0.059 0.000 1.087 414 I HN 0.449 nan 8.210 nan 0.000 0.440 415 T N -2.264 112.310 114.554 0.032 0.000 2.951 415 T HA -0.184 4.167 4.350 0.000 0.000 0.268 415 T C 1.748 176.415 174.700 -0.054 0.000 1.073 415 T CA 0.909 63.007 62.100 -0.003 0.000 1.134 415 T CB -0.131 68.737 68.868 -0.001 0.000 0.884 415 T HN 0.383 nan 8.240 nan 0.000 0.479 416 Q N -0.194 119.555 119.800 -0.085 0.000 2.061 416 Q HA 0.104 4.444 4.340 0.000 0.000 0.195 416 Q C -0.513 175.209 176.000 -0.464 0.000 0.967 416 Q CA 0.631 56.251 55.803 -0.305 0.000 0.829 416 Q CB 0.344 28.888 28.738 -0.323 0.000 0.900 416 Q HN 0.632 nan 8.270 nan 0.000 0.450 417 Y N 0.427 120.735 120.300 0.014 0.000 2.332 417 Y HA 0.428 4.979 4.550 0.000 0.000 0.326 417 Y C -2.238 173.679 175.900 0.028 0.000 0.978 417 Y CA -3.138 54.962 58.100 0.000 0.000 1.205 417 Y CB 1.432 39.875 38.460 -0.028 0.000 1.131 417 Y HN 0.175 nan 8.280 nan 0.000 0.462 418 P HA -0.062 nan 4.420 nan 0.000 0.271 418 P C -0.307 177.040 177.300 0.078 0.000 1.238 418 P CA -0.372 62.780 63.100 0.087 0.000 0.794 418 P CB 0.736 32.473 31.700 0.061 0.000 0.959 419 L N 3.360 124.592 121.223 0.015 0.000 2.525 419 L HA -0.049 4.291 4.340 0.000 0.000 0.278 419 L C 0.911 177.750 176.870 -0.052 0.000 1.218 419 L CA 0.990 55.765 54.840 -0.108 0.000 0.878 419 L CB -0.871 41.079 42.059 -0.182 0.000 1.127 419 L HN 0.518 nan 8.230 nan 0.000 0.492 420 H N 2.252 121.357 119.070 0.058 0.000 3.211 420 H HA -0.187 4.369 4.556 0.000 0.000 0.240 420 H C 0.203 175.555 175.328 0.040 0.000 1.148 420 H CA 1.321 57.394 56.048 0.041 0.000 1.160 420 H CB -1.166 28.616 29.762 0.034 0.000 1.232 420 H HN 0.792 nan 8.280 nan 0.000 0.321 421 Q N 0.322 120.199 119.800 0.128 0.000 2.141 421 Q HA 0.334 4.674 4.340 0.000 0.000 0.248 421 Q C 0.390 176.398 176.000 0.012 0.000 0.834 421 Q CA -0.202 55.666 55.803 0.110 0.000 1.096 421 Q CB 1.071 29.902 28.738 0.155 0.000 1.189 421 Q HN 0.269 nan 8.270 nan 0.000 0.471 422 L N 2.921 124.113 121.223 -0.051 0.000 2.439 422 L HA 0.181 4.521 4.340 0.000 0.000 0.269 422 L C -1.722 174.976 176.870 -0.286 0.000 1.179 422 L CA -1.545 53.150 54.840 -0.242 0.000 0.828 422 L CB 0.297 42.328 42.059 -0.047 0.000 1.106 422 L HN -0.049 nan 8.230 nan 0.000 0.467 423 P HA 0.112 nan 4.420 nan 0.000 0.225 423 P C 0.808 178.085 177.300 -0.038 0.000 1.813 423 P CA -0.110 62.842 63.100 -0.247 0.000 1.013 423 P CB 0.156 31.638 31.700 -0.365 0.000 1.961 424 L N 0.964 122.098 121.223 -0.148 0.000 2.042 424 L HA -0.220 4.120 4.340 0.000 0.000 0.210 424 L C 0.910 177.586 176.870 -0.324 0.000 1.076 424 L CA 1.280 55.904 54.840 -0.360 0.000 0.749 424 L CB -1.303 40.438 42.059 -0.529 0.000 0.893 424 L HN 0.263 nan 8.230 nan 0.000 0.432 425 N N -2.257 116.337 118.700 -0.177 0.000 2.741 425 N HA -0.183 4.558 4.740 0.000 0.000 0.250 425 N C -0.267 175.234 175.510 -0.014 0.000 1.115 425 N CA 0.171 53.187 53.050 -0.057 0.000 0.724 425 N CB -0.890 37.610 38.487 0.022 0.000 1.090 425 N HN 0.401 nan 8.380 nan 0.000 0.558 426 H N 0.291 119.422 119.070 0.102 0.000 2.771 426 H HA 0.191 4.747 4.556 0.000 0.000 0.364 426 H C 0.319 175.712 175.328 0.108 0.000 1.133 426 H CA 0.011 56.138 56.048 0.131 0.000 1.423 426 H CB 0.663 30.590 29.762 0.275 0.000 1.425 426 H HN 0.108 nan 8.280 nan 0.000 0.606 427 L N 4.334 125.678 121.223 0.203 0.000 2.259 427 L HA 0.314 4.654 4.340 0.000 0.000 0.288 427 L C -0.682 176.273 176.870 0.142 0.000 1.051 427 L CA 0.092 55.001 54.840 0.115 0.000 0.824 427 L CB -0.389 41.696 42.059 0.043 0.000 1.206 427 L HN 0.395 nan 8.230 nan 0.000 0.429 428 I N 4.609 125.272 120.570 0.155 0.000 2.389 428 I HA 0.497 4.667 4.170 0.000 0.000 0.288 428 I C -0.987 175.162 176.117 0.052 0.000 0.999 428 I CA -0.454 60.938 61.300 0.153 0.000 1.129 428 I CB 1.818 39.949 38.000 0.218 0.000 1.288 428 I HN 0.557 nan 8.210 nan 0.000 0.444 429 D N 4.894 125.302 120.400 0.013 0.000 2.769 429 D HA 0.229 4.869 4.640 0.000 0.000 0.219 429 D C -0.639 175.635 176.300 -0.043 0.000 1.245 429 D CA -0.343 53.642 54.000 -0.025 0.000 0.801 429 D CB 1.040 41.838 40.800 -0.003 0.000 1.598 429 D HN 0.425 nan 8.370 nan 0.000 0.485 430 N N 2.032 120.693 118.700 -0.064 0.000 2.648 430 N HA -0.154 4.586 4.740 0.000 0.000 0.265 430 N C -1.745 173.729 175.510 -0.059 0.000 1.100 430 N CA 0.833 53.853 53.050 -0.049 0.000 0.715 430 N CB -0.939 37.541 38.487 -0.011 0.000 0.881 430 N HN 0.481 nan 8.380 nan 0.000 0.548 431 L N 0.850 121.994 121.223 -0.132 0.000 2.362 431 L HA 0.716 5.056 4.340 0.000 0.000 0.271 431 L C -0.179 176.658 176.870 -0.054 0.000 1.002 431 L CA -1.206 53.544 54.840 -0.150 0.000 0.818 431 L CB 1.778 43.527 42.059 -0.517 0.000 1.298 431 L HN 0.222 nan 8.230 nan 0.000 0.420 432 L N 3.081 124.361 121.223 0.095 0.000 2.386 432 L HA 0.795 5.135 4.340 0.000 0.000 0.271 432 L C -1.213 175.775 176.870 0.197 0.000 0.993 432 L CA -0.356 54.544 54.840 0.099 0.000 0.819 432 L CB 2.128 44.226 42.059 0.066 0.000 1.294 432 L HN 0.294 nan 8.230 nan 0.000 0.414 433 V N 5.131 125.130 119.914 0.142 0.000 2.686 433 V HA 0.690 4.810 4.120 0.000 0.000 0.306 433 V C -0.656 175.452 176.094 0.023 0.000 1.065 433 V CA -0.656 61.723 62.300 0.131 0.000 0.894 433 V CB 1.982 33.936 31.823 0.218 0.000 1.004 433 V HN 0.842 nan 8.190 nan 0.000 0.424 434 R N 2.496 122.953 120.500 -0.071 0.000 2.604 434 R HA 0.602 4.942 4.340 0.000 0.000 0.281 434 R C 0.593 176.666 176.300 -0.378 0.000 1.020 434 R CA 0.351 56.354 56.100 -0.162 0.000 0.899 434 R CB 1.901 32.105 30.300 -0.160 0.000 1.205 434 R HN 1.194 nan 8.270 nan 0.000 0.450 435 G N 1.698 110.341 108.800 -0.260 0.000 2.136 435 G HA2 -0.279 3.681 3.960 0.000 0.000 0.242 435 G HA3 -0.279 3.681 3.960 0.000 0.000 0.242 435 G C 0.063 175.074 174.900 0.185 0.000 0.989 435 G CA 0.161 45.135 45.100 -0.209 0.000 0.682 435 G HN 0.880 nan 8.290 nan 0.000 0.522 436 A N -0.539 122.332 122.820 0.085 0.000 2.477 436 A HA 0.644 4.964 4.320 0.000 0.000 0.246 436 A C 1.358 178.927 177.584 -0.025 0.000 1.078 436 A CA 0.647 52.731 52.037 0.078 0.000 0.770 436 A CB 0.546 19.562 19.000 0.026 0.000 1.011 436 A HN 1.210 nan 8.150 nan 0.000 0.494 437 L N 3.021 124.054 121.223 -0.318 0.000 2.341 437 L HA 0.242 4.582 4.340 0.000 0.000 0.214 437 L C 1.462 178.128 176.870 -0.340 0.000 1.115 437 L CA 2.019 56.478 54.840 -0.636 0.000 0.820 437 L CB -0.661 40.556 42.059 -1.403 0.000 0.944 437 L HN 0.773 nan 8.230 nan 0.000 0.452 438 G N -1.339 107.289 108.800 -0.286 0.000 3.365 438 G HA2 0.387 4.347 3.960 0.000 0.000 0.185 438 G HA3 0.387 4.347 3.960 0.000 0.000 0.185 438 G C -0.800 174.053 174.900 -0.078 0.000 1.565 438 G CA -0.059 44.907 45.100 -0.223 0.000 0.984 438 G HN -0.110 nan 8.290 nan 0.000 0.604 439 V N 1.107 121.004 119.914 -0.028 0.000 2.439 439 V HA 0.478 4.598 4.120 0.000 0.000 0.282 439 V C 1.622 177.762 176.094 0.078 0.000 1.039 439 V CA 0.282 62.598 62.300 0.027 0.000 0.913 439 V CB 1.059 32.900 31.823 0.030 0.000 0.983 439 V HN 0.784 nan 8.190 nan 0.000 0.460 440 G N 3.621 112.490 108.800 0.116 0.000 2.433 440 G HA2 -0.149 3.811 3.960 0.000 0.000 0.216 440 G HA3 -0.149 3.811 3.960 0.000 0.000 0.216 440 G C 0.161 175.253 174.900 0.319 0.000 1.186 440 G CA 0.916 46.123 45.100 0.178 0.000 0.779 440 G HN 0.503 nan 8.290 nan 0.000 0.543 441 F N 0.791 120.819 119.950 0.130 0.000 2.579 441 F HA 0.643 5.170 4.527 0.000 0.000 0.325 441 F C -0.096 175.780 175.800 0.127 0.000 1.162 441 F CA -1.026 57.065 58.000 0.152 0.000 0.946 441 F CB 1.632 40.696 39.000 0.106 0.000 1.211 441 F HN 0.196 nan 8.300 nan 0.000 0.447 442 G N 6.871 115.432 108.800 -0.398 0.000 2.542 442 G HA2 0.739 4.699 3.960 0.000 0.000 0.311 442 G HA3 0.739 4.699 3.960 0.000 0.000 0.311 442 G C -1.461 173.186 174.900 -0.423 0.000 1.298 442 G CA -0.890 44.054 45.100 -0.260 0.000 0.973 442 G HN 0.904 nan 8.290 nan 0.000 0.487 443 M N 0.547 120.001 119.600 -0.243 0.000 2.895 443 M HA 0.669 5.149 4.480 0.000 0.000 0.271 443 M C -2.267 174.003 176.300 -0.051 0.000 1.174 443 M CA -0.994 54.204 55.300 -0.170 0.000 0.816 443 M CB 2.426 34.891 32.600 -0.225 0.000 1.647 443 M HN 0.566 nan 8.290 nan 0.000 0.506 444 D N -0.439 119.964 120.400 0.006 0.000 2.744 444 D HA 0.935 5.575 4.640 0.000 0.000 0.304 444 D C -0.190 176.144 176.300 0.056 0.000 1.179 444 D CA 0.252 54.279 54.000 0.046 0.000 1.024 444 D CB 1.522 42.408 40.800 0.143 0.000 1.453 444 D HN 1.366 nan 8.370 nan 0.000 0.529 445 G N -0.953 107.889 108.800 0.069 0.000 2.392 445 G HA2 0.316 4.276 3.960 0.000 0.000 0.677 445 G HA3 0.316 4.276 3.960 0.000 0.000 0.677 445 G C -1.619 173.298 174.900 0.028 0.000 1.334 445 G CA -0.547 44.565 45.100 0.021 0.000 0.961 445 G HN 0.647 nan 8.290 nan 0.000 0.616 446 K N -0.422 119.970 120.400 -0.013 0.000 2.318 446 K HA 0.620 4.940 4.320 0.000 0.000 0.249 446 K C 0.994 177.553 176.600 -0.068 0.000 0.942 446 K CA 0.191 56.471 56.287 -0.010 0.000 0.808 446 K CB 1.453 33.977 32.500 0.039 0.000 1.189 446 K HN 2.433 nan 8.250 nan 0.000 0.428 447 G N 3.215 111.950 108.800 -0.108 0.000 2.198 447 G HA2 -0.204 3.756 3.960 0.000 0.000 0.260 447 G HA3 -0.204 3.756 3.960 0.000 0.000 0.260 447 G C -0.048 174.783 174.900 -0.116 0.000 1.025 447 G CA 0.276 45.306 45.100 -0.117 0.000 0.769 447 G HN 0.320 nan 8.290 nan 0.000 0.507 448 M N -0.721 118.769 119.600 -0.184 0.000 2.274 448 M HA 0.536 5.016 4.480 0.000 0.000 0.344 448 M C -0.100 175.977 176.300 -0.372 0.000 1.161 448 M CA -0.677 54.522 55.300 -0.167 0.000 1.126 448 M CB 0.609 33.120 32.600 -0.148 0.000 1.522 448 M HN 0.105 nan 8.290 nan 0.000 0.461 449 Y N 0.586 120.768 120.300 -0.197 0.000 2.331 449 Y HA 0.561 5.111 4.550 0.000 0.000 0.334 449 Y C -0.349 175.433 175.900 -0.197 0.000 0.960 449 Y CA -0.626 57.343 58.100 -0.219 0.000 1.130 449 Y CB 1.700 40.081 38.460 -0.133 0.000 1.164 449 Y HN 0.343 nan 8.280 nan 0.000 0.458 450 V N 3.408 123.202 119.914 -0.201 0.000 2.656 450 V HA 0.735 4.856 4.120 0.000 0.000 0.307 450 V C -0.789 175.277 176.094 -0.046 0.000 1.051 450 V CA -0.758 61.483 62.300 -0.098 0.000 0.893 450 V CB 2.004 33.766 31.823 -0.102 0.000 0.999 450 V HN 0.774 nan 8.190 nan 0.000 0.426 451 S N 2.738 118.422 115.700 -0.025 0.000 2.564 451 S HA 0.605 5.075 4.470 0.000 0.000 0.274 451 S C -0.555 174.008 174.600 -0.061 0.000 1.124 451 S CA -0.873 57.313 58.200 -0.024 0.000 0.869 451 S CB 1.778 64.976 63.200 -0.003 0.000 1.105 451 S HN 0.770 nan 8.310 nan 0.000 0.472 452 N N 0.738 119.406 118.700 -0.053 0.000 2.671 452 N HA -0.108 4.632 4.740 0.000 0.000 0.261 452 N C -1.099 174.340 175.510 -0.118 0.000 1.053 452 N CA 0.698 53.708 53.050 -0.066 0.000 0.732 452 N CB -1.133 37.327 38.487 -0.045 0.000 0.887 452 N HN 0.676 nan 8.380 nan 0.000 0.546 453 I N 0.763 121.238 120.570 -0.158 0.000 2.378 453 I HA 0.308 4.478 4.170 0.000 0.000 0.291 453 I C 0.655 176.680 176.117 -0.153 0.000 0.992 453 I CA -0.151 60.999 61.300 -0.249 0.000 1.154 453 I CB 1.811 39.522 38.000 -0.482 0.000 1.315 453 I HN -0.052 nan 8.210 nan 0.000 0.448 454 T N 5.710 120.197 114.554 -0.110 0.000 2.809 454 T HA 0.588 4.938 4.350 0.000 0.000 0.284 454 T C -0.235 174.452 174.700 -0.022 0.000 0.992 454 T CA -0.463 61.605 62.100 -0.053 0.000 0.957 454 T CB 1.878 70.728 68.868 -0.029 0.000 0.942 454 T HN 0.243 nan 8.240 nan 0.000 0.439 455 V N 4.447 124.356 119.914 -0.008 0.000 2.531 455 V HA 0.651 4.771 4.120 0.000 0.000 0.301 455 V C -0.302 175.802 176.094 0.017 0.000 1.034 455 V CA -0.884 61.432 62.300 0.027 0.000 0.865 455 V CB 1.607 33.462 31.823 0.054 0.000 0.995 455 V HN 0.990 nan 8.190 nan 0.000 0.424 456 E N 2.529 122.737 120.200 0.014 0.000 2.390 456 E HA 0.506 4.857 4.350 0.000 0.000 0.277 456 E C -1.013 175.591 176.600 0.007 0.000 0.939 456 E CA -0.903 55.502 56.400 0.009 0.000 0.769 456 E CB 2.055 31.758 29.700 0.005 0.000 1.251 456 E HN 0.455 nan 8.360 nan 0.000 0.450 457 D N 0.525 120.935 120.400 0.018 0.000 2.812 457 D HA -0.165 4.475 4.640 0.000 0.000 0.237 457 D C -1.542 174.786 176.300 0.047 0.000 1.162 457 D CA 0.468 54.488 54.000 0.034 0.000 0.740 457 D CB -1.182 39.642 40.800 0.040 0.000 1.000 457 D HN 0.589 nan 8.370 nan 0.000 0.416 458 C N 1.279 120.602 119.300 0.039 0.000 2.351 458 C HA 0.826 5.286 4.460 0.000 0.000 0.326 458 C C 1.923 176.927 174.990 0.022 0.000 1.272 458 C CA -0.154 58.892 59.018 0.048 0.000 1.650 458 C CB 0.885 28.642 27.740 0.029 0.000 2.257 458 C HN 0.626 nan 8.230 nan 0.000 0.505 459 A N 2.933 125.778 122.820 0.042 0.000 1.930 459 A HA 0.280 4.600 4.320 0.000 0.000 0.217 459 A C 1.276 178.736 177.584 -0.207 0.000 1.175 459 A CA 1.576 53.569 52.037 -0.074 0.000 0.627 459 A CB -0.578 18.409 19.000 -0.022 0.000 0.815 459 A HN 0.993 nan 8.150 nan 0.000 0.443 460 G N -1.354 107.392 108.800 -0.090 0.000 2.537 460 G HA2 0.411 4.372 3.960 0.000 0.000 0.297 460 G HA3 0.411 4.372 3.960 0.000 0.000 0.297 460 G C 0.086 174.969 174.900 -0.028 0.000 1.310 460 G CA 0.335 45.415 45.100 -0.034 0.000 1.027 460 G HN 0.275 nan 8.290 nan 0.000 0.505 461 S N -1.368 114.331 115.700 -0.001 0.000 2.563 461 S HA 0.282 4.752 4.470 0.000 0.000 0.284 461 S C 1.715 176.349 174.600 0.057 0.000 1.331 461 S CA 0.390 58.606 58.200 0.028 0.000 1.047 461 S CB 0.656 63.883 63.200 0.044 0.000 0.859 461 S HN 0.855 nan 8.310 nan 0.000 0.514 462 G N 2.869 111.710 108.800 0.068 0.000 2.394 462 G HA2 0.391 4.351 3.960 0.000 0.000 0.214 462 G HA3 0.391 4.351 3.960 0.000 0.000 0.214 462 G C 0.201 175.187 174.900 0.143 0.000 1.176 462 G CA 0.627 45.778 45.100 0.086 0.000 0.786 462 G HN 1.161 nan 8.290 nan 0.000 0.533 463 A N -1.593 121.316 122.820 0.149 0.000 2.488 463 A HA 0.613 4.934 4.320 0.000 0.000 0.298 463 A C -2.113 175.598 177.584 0.211 0.000 1.044 463 A CA -0.558 51.596 52.037 0.194 0.000 0.693 463 A CB 1.438 20.530 19.000 0.154 0.000 1.272 463 A HN 0.321 nan 8.150 nan 0.000 0.402 464 Y N 2.868 123.195 120.300 0.045 0.000 2.426 464 Y HA 0.614 5.164 4.550 0.000 0.000 0.325 464 Y C -1.377 174.524 175.900 0.003 0.000 0.989 464 Y CA -0.824 57.315 58.100 0.064 0.000 1.284 464 Y CB 1.203 39.688 38.460 0.042 0.000 1.104 464 Y HN 0.552 nan 8.280 nan 0.000 0.481 465 L N 7.612 128.666 121.223 -0.282 0.000 2.295 465 L HA 0.413 4.753 4.340 0.000 0.000 0.281 465 L C -0.470 176.188 176.870 -0.354 0.000 1.018 465 L CA -0.504 54.175 54.840 -0.269 0.000 0.841 465 L CB 1.281 43.160 42.059 -0.300 0.000 1.218 465 L HN 0.596 nan 8.230 nan 0.000 0.424 466 L N 3.868 124.924 121.223 -0.279 0.000 2.719 466 L HA 0.243 4.583 4.340 0.000 0.000 0.236 466 L C 0.453 177.267 176.870 -0.094 0.000 1.285 466 L CA -0.139 54.539 54.840 -0.269 0.000 1.222 466 L CB -0.484 41.311 42.059 -0.440 0.000 1.493 466 L HN 0.645 nan 8.230 nan 0.000 0.415 467 T N -3.903 110.627 114.554 -0.040 0.000 2.940 467 T HA 0.585 4.935 4.350 0.000 0.000 0.288 467 T C -0.816 173.957 174.700 0.122 0.000 1.033 467 T CA -0.791 61.357 62.100 0.080 0.000 1.033 467 T CB 2.610 71.601 68.868 0.205 0.000 1.079 467 T HN 0.229 nan 8.240 nan 0.000 0.496 468 H N -0.371 118.699 119.070 0.000 0.000 2.894 468 H HA 0.362 4.918 4.556 0.000 0.000 0.367 468 H C -0.400 174.909 175.328 -0.032 0.000 1.144 468 H CA -0.588 55.452 56.048 -0.014 0.000 1.180 468 H CB 1.303 31.064 29.762 -0.001 0.000 1.758 468 H HN 0.956 nan 8.280 nan 0.000 0.541 469 E N 1.474 121.365 120.200 -0.516 0.000 2.360 469 E HA -0.150 4.201 4.350 0.000 0.000 0.238 469 E C -0.773 175.656 176.600 -0.286 0.000 1.186 469 E CA 1.011 57.160 56.400 -0.418 0.000 0.719 469 E CB -1.152 28.279 29.700 -0.447 0.000 1.236 469 E HN 0.467 nan 8.360 nan 0.000 0.386 470 S N -0.461 115.094 115.700 -0.242 0.000 2.600 470 S HA 0.650 5.120 4.470 0.000 0.000 0.300 470 S C -0.165 174.166 174.600 -0.449 0.000 1.087 470 S CA -0.799 57.176 58.200 -0.375 0.000 0.965 470 S CB 2.675 65.698 63.200 -0.296 0.000 1.089 470 S HN 0.096 nan 8.310 nan 0.000 0.496 471 V N 2.300 121.762 119.914 -0.754 0.000 2.495 471 V HA 0.565 4.685 4.120 0.000 0.000 0.298 471 V C -1.476 174.180 176.094 -0.731 0.000 1.031 471 V CA -0.560 61.387 62.300 -0.589 0.000 0.871 471 V CB 1.014 32.461 31.823 -0.627 0.000 0.988 471 V HN 0.785 nan 8.190 nan 0.000 0.432 472 F N 1.702 121.586 119.950 -0.110 0.000 2.477 472 F HA 0.622 5.149 4.527 0.000 0.000 0.335 472 F C 0.482 176.252 175.800 -0.049 0.000 1.130 472 F CA -0.415 57.546 58.000 -0.064 0.000 0.948 472 F CB 2.221 41.187 39.000 -0.056 0.000 1.154 472 F HN 0.337 nan 8.300 nan 0.000 0.439 473 T N 2.494 117.093 114.554 0.075 0.000 2.824 473 T HA 0.273 4.623 4.350 0.000 0.000 0.282 473 T C -0.394 174.325 174.700 0.032 0.000 0.993 473 T CA -0.864 61.264 62.100 0.046 0.000 0.967 473 T CB 1.035 69.921 68.868 0.030 0.000 0.960 473 T HN 0.603 nan 8.240 nan 0.000 0.441 474 N N 2.535 121.247 118.700 0.021 0.000 2.648 474 N HA -0.149 4.591 4.740 0.000 0.000 0.265 474 N C -0.956 174.547 175.510 -0.012 0.000 1.100 474 N CA 0.229 53.280 53.050 0.001 0.000 0.715 474 N CB -1.107 37.376 38.487 -0.006 0.000 0.881 474 N HN 0.464 nan 8.380 nan 0.000 0.548 475 I N 0.434 121.000 120.570 -0.007 0.000 2.392 475 I HA 0.631 4.801 4.170 0.000 0.000 0.295 475 I C 0.748 176.844 176.117 -0.035 0.000 0.985 475 I CA -1.121 60.160 61.300 -0.032 0.000 1.221 475 I CB 1.085 39.070 38.000 -0.025 0.000 1.366 475 I HN 0.410 nan 8.210 nan 0.000 0.467 476 A N 7.757 130.551 122.820 -0.043 0.000 2.332 476 A HA 0.746 5.066 4.320 0.000 0.000 0.300 476 A C -0.789 176.780 177.584 -0.025 0.000 1.153 476 A CA -0.429 51.591 52.037 -0.029 0.000 0.764 476 A CB 0.779 19.764 19.000 -0.025 0.000 1.174 476 A HN 0.464 nan 8.150 nan 0.000 0.467 477 I N 4.930 125.490 120.570 -0.016 0.000 2.405 477 I HA 0.311 4.482 4.170 0.000 0.000 0.280 477 I C -0.809 175.308 176.117 -0.001 0.000 1.027 477 I CA -0.351 60.946 61.300 -0.004 0.000 1.161 477 I CB 0.899 38.897 38.000 -0.003 0.000 1.300 477 I HN 0.400 nan 8.210 nan 0.000 0.463 478 I N 5.296 125.868 120.570 0.003 0.000 2.382 478 I HA 0.282 4.453 4.170 0.000 0.000 0.285 478 I C -0.250 175.871 176.117 0.008 0.000 1.007 478 I CA -0.390 60.912 61.300 0.004 0.000 1.142 478 I CB 1.161 39.162 38.000 0.002 0.000 1.289 478 I HN 0.453 nan 8.210 nan 0.000 0.453 479 D N 3.397 123.801 120.400 0.007 0.000 2.956 479 D HA -0.135 4.505 4.640 0.000 0.000 0.240 479 D C 0.444 176.748 176.300 0.006 0.000 1.141 479 D CA 0.945 54.949 54.000 0.007 0.000 0.820 479 D CB -0.461 40.346 40.800 0.012 0.000 0.988 479 D HN 0.794 nan 8.370 nan 0.000 0.417 480 T N -2.712 111.843 114.554 0.001 0.000 2.927 480 T HA 0.565 4.915 4.350 0.000 0.000 0.286 480 T C 0.659 175.342 174.700 -0.028 0.000 1.040 480 T CA -0.288 61.809 62.100 -0.004 0.000 1.010 480 T CB 1.979 70.855 68.868 0.013 0.000 1.177 480 T HN 0.085 nan 8.240 nan 0.000 0.546 481 N N -0.161 118.507 118.700 -0.053 0.000 2.735 481 N HA -0.203 4.537 4.740 0.000 0.000 0.248 481 N C 0.904 176.327 175.510 -0.145 0.000 1.083 481 N CA 1.296 54.285 53.050 -0.102 0.000 0.703 481 N CB -1.571 36.883 38.487 -0.055 0.000 1.005 481 N HN 1.006 nan 8.380 nan 0.000 0.550 482 T N -3.600 110.870 114.554 -0.140 0.000 3.051 482 T HA -0.064 4.286 4.350 0.000 0.000 0.269 482 T C 1.137 175.710 174.700 -0.211 0.000 1.127 482 T CA 1.149 63.174 62.100 -0.125 0.000 1.107 482 T CB -0.001 68.833 68.868 -0.056 0.000 0.898 482 T HN 0.406 nan 8.240 nan 0.000 0.517 483 K N 0.470 120.615 120.400 -0.425 0.000 2.478 483 K HA 0.186 4.506 4.320 0.000 0.000 0.205 483 K C -0.407 175.818 176.600 -0.624 0.000 1.033 483 K CA 0.043 55.947 56.287 -0.638 0.000 1.091 483 K CB 0.411 32.188 32.500 -1.206 0.000 0.844 483 K HN 0.260 nan 8.250 nan 0.000 0.507 484 D N 0.108 120.295 120.400 -0.354 0.000 2.792 484 D HA -0.203 4.437 4.640 0.000 0.000 0.231 484 D C 0.400 176.687 176.300 -0.022 0.000 1.160 484 D CA 0.482 54.390 54.000 -0.154 0.000 0.697 484 D CB -0.746 40.011 40.800 -0.071 0.000 1.070 484 D HN 0.198 nan 8.370 nan 0.000 0.426 485 F N -0.056 119.844 119.950 -0.084 0.000 2.206 485 F HA 0.073 4.600 4.527 0.000 0.000 0.298 485 F C 1.800 177.530 175.800 -0.117 0.000 1.090 485 F CA 0.927 58.855 58.000 -0.119 0.000 1.323 485 F CB -0.349 38.547 39.000 -0.174 0.000 1.028 485 F HN 0.052 nan 8.300 nan 0.000 0.492 486 Q N -1.546 118.299 119.800 0.075 0.000 2.252 486 Q HA 0.647 4.987 4.340 0.000 0.000 0.256 486 Q C 1.026 177.026 176.000 -0.001 0.000 1.020 486 Q CA 0.049 55.856 55.803 0.006 0.000 0.913 486 Q CB 1.235 29.968 28.738 -0.009 0.000 1.286 486 Q HN 0.048 nan 8.270 nan 0.000 0.480 487 A N 0.801 123.614 122.820 -0.012 0.000 2.169 487 A HA 0.095 4.416 4.320 0.000 0.000 0.212 487 A C 0.011 177.603 177.584 0.014 0.000 1.153 487 A CA 0.801 52.834 52.037 -0.007 0.000 0.756 487 A CB -0.577 18.407 19.000 -0.027 0.000 0.813 487 A HN 0.702 nan 8.150 nan 0.000 0.471 488 N N -2.747 115.972 118.700 0.031 0.000 3.046 488 N HA 0.135 4.875 4.740 0.000 0.000 0.243 488 N C -0.393 175.150 175.510 0.055 0.000 1.452 488 N CA -0.625 52.455 53.050 0.050 0.000 0.882 488 N CB 0.477 39.017 38.487 0.089 0.000 1.425 488 N HN 0.006 nan 8.380 nan 0.000 0.517 489 Q N -0.079 119.748 119.800 0.046 0.000 2.163 489 Q HA 0.288 4.628 4.340 0.000 0.000 0.198 489 Q C 0.256 176.293 176.000 0.063 0.000 0.954 489 Q CA 0.908 56.735 55.803 0.040 0.000 0.851 489 Q CB 0.705 29.455 28.738 0.020 0.000 0.928 489 Q HN 0.580 nan 8.270 nan 0.000 0.459 490 I N -0.687 119.922 120.570 0.065 0.000 2.571 490 I HA 0.304 4.474 4.170 0.000 0.000 0.289 490 I C -1.982 174.186 176.117 0.085 0.000 1.115 490 I CA -1.125 60.209 61.300 0.056 0.000 1.045 490 I CB 1.739 39.727 38.000 -0.021 0.000 1.238 490 I HN -0.098 nan 8.210 nan 0.000 0.424 491 Y N 7.960 128.225 120.300 -0.058 0.000 2.376 491 Y HA 0.743 5.293 4.550 0.000 0.000 0.340 491 Y C -1.523 174.234 175.900 -0.237 0.000 0.965 491 Y CA -0.958 57.070 58.100 -0.119 0.000 1.078 491 Y CB 1.491 39.903 38.460 -0.080 0.000 1.193 491 Y HN 0.416 nan 8.280 nan 0.000 0.452 492 I N 5.820 125.818 120.570 -0.953 0.000 2.478 492 I HA 0.214 4.384 4.170 0.000 0.000 0.287 492 I C 0.545 176.064 176.117 -0.998 0.000 1.042 492 I CA -0.432 60.378 61.300 -0.816 0.000 1.067 492 I CB 2.357 40.080 38.000 -0.461 0.000 1.233 492 I HN 0.798 nan 8.210 nan 0.000 0.431 493 S N 4.034 119.224 115.700 -0.849 0.000 2.348 493 S HA 0.098 4.568 4.470 0.000 0.000 0.219 493 S C 1.099 175.570 174.600 -0.215 0.000 1.033 493 S CA 0.485 58.383 58.200 -0.502 0.000 0.974 493 S CB -0.216 62.837 63.200 -0.245 0.000 0.868 493 S HN 0.674 nan 8.310 nan 0.000 0.459 494 G N 0.697 109.428 108.800 -0.114 0.000 2.525 494 G HA2 0.579 4.539 3.960 0.000 0.000 0.287 494 G HA3 0.579 4.539 3.960 0.000 0.000 0.287 494 G C -0.222 174.746 174.900 0.114 0.000 1.350 494 G CA -0.503 44.634 45.100 0.062 0.000 1.039 494 G HN 0.742 nan 8.290 nan 0.000 0.513 495 A N -0.793 122.212 122.820 0.308 0.000 2.666 495 A HA 0.499 4.819 4.320 0.000 0.000 0.301 495 A C 0.142 177.719 177.584 -0.011 0.000 1.470 495 A CA -0.279 51.821 52.037 0.106 0.000 1.159 495 A CB -1.079 17.995 19.000 0.123 0.000 1.116 495 A HN 0.606 nan 8.150 nan 0.000 0.548 496 C N 1.701 121.001 119.300 -0.001 0.000 2.771 496 C HA 0.798 5.258 4.460 0.000 0.000 0.333 496 C C 0.060 175.055 174.990 0.008 0.000 1.267 496 C CA -1.034 57.991 59.018 0.012 0.000 1.721 496 C CB 1.703 29.526 27.740 0.138 0.000 2.222 496 C HN 0.782 nan 8.230 nan 0.000 0.485 497 R N 0.934 121.446 120.500 0.021 0.000 2.480 497 R HA 0.678 5.018 4.340 0.000 0.000 0.306 497 R C -1.660 174.690 176.300 0.083 0.000 0.958 497 R CA -0.388 55.718 56.100 0.010 0.000 0.861 497 R CB 1.571 31.843 30.300 -0.048 0.000 1.171 497 R HN 0.549 nan 8.270 nan 0.000 0.445 498 V N 3.519 123.469 119.914 0.060 0.000 2.407 498 V HA 0.304 4.425 4.120 0.000 0.000 0.291 498 V C -0.132 175.984 176.094 0.036 0.000 1.018 498 V CA -0.905 61.443 62.300 0.081 0.000 0.842 498 V CB 1.758 33.599 31.823 0.030 0.000 0.996 498 V HN 0.538 nan 8.190 nan 0.000 0.426 499 N N 3.904 122.629 118.700 0.042 0.000 2.626 499 N HA 0.549 5.289 4.740 0.000 0.000 0.242 499 N C -0.020 175.502 175.510 0.019 0.000 1.005 499 N CA 0.598 53.661 53.050 0.021 0.000 0.905 499 N CB 1.381 39.878 38.487 0.017 0.000 1.128 499 N HN 1.104 nan 8.380 nan 0.000 0.512 500 G N 2.099 110.905 108.800 0.009 0.000 3.251 500 G HA2 -0.067 3.893 3.960 0.000 0.000 0.680 500 G HA3 -0.067 3.893 3.960 0.000 0.000 0.680 500 G C -1.580 173.321 174.900 0.002 0.000 1.129 500 G CA -0.560 44.542 45.100 0.004 0.000 0.994 500 G HN 0.577 nan 8.290 nan 0.000 0.450 501 L N 3.137 124.355 121.223 -0.007 0.000 2.446 501 L HA 0.746 5.086 4.340 0.000 0.000 0.268 501 L C 0.104 176.965 176.870 -0.015 0.000 0.975 501 L CA -0.953 53.877 54.840 -0.015 0.000 0.848 501 L CB 1.266 43.310 42.059 -0.025 0.000 1.225 501 L HN 0.582 nan 8.230 nan 0.000 0.410 502 R N 5.973 126.464 120.500 -0.015 0.000 2.294 502 R HA 0.722 5.062 4.340 0.000 0.000 0.319 502 R C -1.276 175.017 176.300 -0.011 0.000 0.984 502 R CA -0.654 55.439 56.100 -0.011 0.000 0.861 502 R CB 1.322 31.616 30.300 -0.011 0.000 1.104 502 R HN 0.568 nan 8.270 nan 0.000 0.451 503 L N 3.932 125.151 121.223 -0.007 0.000 2.370 503 L HA 0.564 4.904 4.340 0.000 0.000 0.266 503 L C -0.609 176.261 176.870 -0.000 0.000 1.002 503 L CA -1.223 53.614 54.840 -0.005 0.000 0.818 503 L CB 1.678 43.734 42.059 -0.006 0.000 1.325 503 L HN 0.435 nan 8.230 nan 0.000 0.418 504 I N 0.754 121.325 120.570 0.002 0.000 8.208 504 I HA -0.159 4.011 4.170 0.000 0.000 0.126 504 I C 0.530 176.649 176.117 0.004 0.000 1.852 504 I CA 0.753 62.056 61.300 0.004 0.000 2.037 504 I CB -1.641 36.363 38.000 0.008 0.000 3.789 504 I HN 0.920 nan 8.210 nan 0.000 0.169 505 G N 5.220 114.023 108.800 0.005 0.000 2.968 505 G HA2 0.528 4.488 3.960 0.000 0.000 0.206 505 G HA3 0.528 4.488 3.960 0.000 0.000 0.206 505 G C 0.947 175.851 174.900 0.007 0.000 2.051 505 G CA 0.485 45.589 45.100 0.005 0.000 0.773 505 G HN 0.659 nan 8.290 nan 0.000 0.741 506 I N -0.021 120.554 120.570 0.008 0.000 4.082 506 I HA 0.365 4.535 4.170 0.000 0.000 0.337 506 I C 1.662 177.785 176.117 0.010 0.000 1.352 506 I CA -0.173 61.132 61.300 0.009 0.000 1.097 506 I CB 0.100 38.106 38.000 0.009 0.000 1.048 506 I HN 0.136 nan 8.210 nan 0.000 0.393 507 R N -0.137 120.369 120.500 0.010 0.000 1.832 507 R HA 0.475 4.815 4.340 0.000 0.000 0.134 507 R C 0.611 176.916 176.300 0.007 0.000 0.929 507 R CA 0.062 56.167 56.100 0.008 0.000 1.715 507 R CB -0.205 30.099 30.300 0.006 0.000 1.392 507 R HN 0.146 nan 8.270 nan 0.000 0.655 515 T N 0.551 115.118 114.554 0.022 0.000 2.837 515 T HA 0.234 4.584 4.350 0.000 0.000 0.248 515 T C 0.278 174.989 174.700 0.019 0.000 1.033 515 T CA 1.076 63.186 62.100 0.016 0.000 1.150 515 T CB 0.299 69.173 68.868 0.010 0.000 0.865 515 T HN 0.434 nan 8.240 nan 0.000 0.425 516 I N 1.381 121.957 120.570 0.011 0.000 2.466 516 I HA 0.441 4.611 4.170 0.000 0.000 0.289 516 I C -1.989 174.136 176.117 0.013 0.000 1.026 516 I CA -0.834 60.467 61.300 0.003 0.000 1.078 516 I CB 1.918 39.899 38.000 -0.031 0.000 1.249 516 I HN -0.087 nan 8.210 nan 0.000 0.429 517 D N 6.824 127.251 120.400 0.046 0.000 2.440 517 D HA 0.603 5.243 4.640 0.000 0.000 0.252 517 D C -0.962 175.334 176.300 -0.006 0.000 1.180 517 D CA -0.186 53.858 54.000 0.073 0.000 0.894 517 D CB 1.754 42.663 40.800 0.182 0.000 1.111 517 D HN 0.607 nan 8.370 nan 0.000 0.544 518 A N 4.801 127.574 122.820 -0.078 0.000 3.266 518 A HA 0.458 4.778 4.320 0.000 0.000 0.310 518 A C -2.008 175.514 177.584 -0.104 0.000 1.066 518 A CA -0.987 50.949 52.037 -0.168 0.000 0.839 518 A CB 0.939 19.835 19.000 -0.174 0.000 1.192 518 A HN 0.322 nan 8.150 nan 0.000 0.496 519 P HA -0.158 nan 4.420 nan 0.000 0.217 519 P C 0.704 177.983 177.300 -0.036 0.000 1.148 519 P CA 1.439 64.518 63.100 -0.034 0.000 0.834 519 P CB 0.231 31.930 31.700 -0.002 0.000 0.783 520 N N -1.930 116.740 118.700 -0.050 0.000 2.187 520 N HA 0.109 4.849 4.740 0.000 0.000 0.212 520 N C -0.137 175.357 175.510 -0.027 0.000 1.152 520 N CA 0.220 53.254 53.050 -0.025 0.000 0.872 520 N CB 0.451 38.934 38.487 -0.006 0.000 1.025 520 N HN 0.056 nan 8.380 nan 0.000 0.514 521 S N -0.039 115.632 115.700 -0.050 0.000 2.565 521 S HA 0.440 4.910 4.470 0.000 0.000 0.290 521 S C 0.177 174.753 174.600 -0.041 0.000 1.150 521 S CA -0.353 57.820 58.200 -0.045 0.000 1.058 521 S CB 2.168 65.328 63.200 -0.067 0.000 1.032 521 S HN -0.044 nan 8.310 nan 0.000 0.510 522 T N 2.387 116.922 114.554 -0.031 0.000 2.771 522 T HA 0.581 4.931 4.350 0.000 0.000 0.281 522 T C -0.543 174.141 174.700 -0.026 0.000 0.982 522 T CA -0.399 61.683 62.100 -0.030 0.000 0.978 522 T CB 0.821 69.674 68.868 -0.025 0.000 0.930 522 T HN 0.326 nan 8.240 nan 0.000 0.447 523 V N 2.291 122.186 119.914 -0.032 0.000 2.823 523 V HA 0.853 4.973 4.120 0.000 0.000 0.312 523 V C -0.211 175.868 176.094 -0.024 0.000 1.072 523 V CA -0.752 61.531 62.300 -0.028 0.000 0.937 523 V CB 2.261 34.059 31.823 -0.041 0.000 1.013 523 V HN 0.855 nan 8.190 nan 0.000 0.430 524 S N 1.307 116.997 115.700 -0.016 0.000 2.536 524 S HA 0.679 5.149 4.470 0.000 0.000 0.271 524 S C 0.176 174.770 174.600 -0.010 0.000 1.134 524 S CA 0.475 58.667 58.200 -0.013 0.000 0.897 524 S CB 1.568 64.763 63.200 -0.010 0.000 1.094 524 S HN 2.333 nan 8.310 nan 0.000 0.473 525 G N 3.142 111.937 108.800 -0.010 0.000 2.204 525 G HA2 -0.175 3.785 3.960 0.000 0.000 0.244 525 G HA3 -0.175 3.785 3.960 0.000 0.000 0.244 525 G C -0.143 174.752 174.900 -0.008 0.000 1.062 525 G CA 0.120 45.215 45.100 -0.007 0.000 0.798 525 G HN 0.796 nan 8.290 nan 0.000 0.496 526 I N 1.634 122.197 120.570 -0.011 0.000 2.529 526 I HA 0.443 4.613 4.170 0.000 0.000 0.284 526 I C 1.084 177.198 176.117 -0.006 0.000 1.082 526 I CA 0.597 61.890 61.300 -0.011 0.000 1.406 526 I CB 1.155 39.145 38.000 -0.016 0.000 1.405 526 I HN 0.363 nan 8.210 nan 0.000 0.548 527 T N 1.994 116.546 114.554 -0.005 0.000 2.893 527 T HA 0.874 5.224 4.350 0.000 0.000 0.291 527 T C -0.275 174.426 174.700 0.001 0.000 1.028 527 T CA -0.576 61.524 62.100 -0.001 0.000 0.995 527 T CB 2.064 70.931 68.868 -0.001 0.000 1.051 527 T HN 1.153 nan 8.240 nan 0.000 0.470 528 G N 1.778 110.581 108.800 0.005 0.000 2.362 528 G HA2 0.242 4.202 3.960 0.000 0.000 0.656 528 G HA3 0.242 4.202 3.960 0.000 0.000 0.656 528 G C -0.336 174.571 174.900 0.013 0.000 1.376 528 G CA -0.948 44.156 45.100 0.007 0.000 0.971 528 G HN 0.749 nan 8.290 nan 0.000 0.636 529 M N 1.320 120.930 119.600 0.015 0.000 3.663 529 M HA 0.219 4.699 4.480 0.000 0.000 0.198 529 M C 1.050 177.363 176.300 0.021 0.000 1.365 529 M CA -0.255 55.059 55.300 0.022 0.000 1.595 529 M CB -0.749 31.866 32.600 0.025 0.000 1.120 529 M HN 0.510 nan 8.290 nan 0.000 0.522 530 V N 1.558 121.483 119.914 0.018 0.000 2.775 530 V HA 0.099 4.219 4.120 0.000 0.000 0.299 530 V C 0.044 176.153 176.094 0.025 0.000 1.062 530 V CA -0.261 62.050 62.300 0.018 0.000 1.063 530 V CB 1.290 33.120 31.823 0.012 0.000 0.994 530 V HN 0.501 nan 8.190 nan 0.000 0.483 531 D N 6.780 127.196 120.400 0.027 0.000 2.316 531 D HA 0.330 4.971 4.640 0.000 0.000 0.245 531 D C -1.738 174.591 176.300 0.048 0.000 1.171 531 D CA -2.082 51.937 54.000 0.033 0.000 0.856 531 D CB 1.855 42.672 40.800 0.028 0.000 1.090 531 D HN 0.332 nan 8.370 nan 0.000 0.476 532 P HA -0.150 nan 4.420 nan 0.000 0.219 532 P C 1.237 178.655 177.300 0.197 0.000 1.146 532 P CA 1.064 64.239 63.100 0.125 0.000 0.808 532 P CB 0.098 31.877 31.700 0.132 0.000 0.779 533 S N -0.878 114.892 115.700 0.116 0.000 2.515 533 S HA -0.049 4.421 4.470 0.000 0.000 0.231 533 S C 1.547 176.202 174.600 0.092 0.000 0.987 533 S CA 0.460 58.723 58.200 0.105 0.000 0.936 533 S CB -0.716 62.509 63.200 0.042 0.000 0.766 533 S HN 0.161 nan 8.310 nan 0.000 0.528 534 R N 0.379 120.920 120.500 0.068 0.000 2.466 534 R HA 0.460 4.800 4.340 0.000 0.000 0.279 534 R C -0.595 175.723 176.300 0.030 0.000 0.976 534 R CA -0.037 56.089 56.100 0.044 0.000 1.081 534 R CB 0.058 30.376 30.300 0.031 0.000 1.215 534 R HN 0.442 nan 8.270 nan 0.000 0.546 535 I N 0.801 121.387 120.570 0.026 0.000 2.378 535 I HA 0.206 4.376 4.170 0.000 0.000 0.291 535 I C -0.589 175.491 176.117 -0.062 0.000 0.992 535 I CA -0.944 60.338 61.300 -0.030 0.000 1.154 535 I CB 1.713 39.670 38.000 -0.072 0.000 1.315 535 I HN -0.078 nan 8.210 nan 0.000 0.448 536 N N 6.596 125.265 118.700 -0.052 0.000 2.549 536 N HA 0.602 5.342 4.740 0.000 0.000 0.281 536 N C -1.265 174.208 175.510 -0.063 0.000 1.084 536 N CA -0.435 52.584 53.050 -0.051 0.000 0.862 536 N CB 1.501 39.987 38.487 -0.002 0.000 1.333 536 N HN 0.431 nan 8.380 nan 0.000 0.523 537 V N 0.250 120.111 119.914 -0.088 0.000 3.181 537 V HA 0.881 5.001 4.120 0.000 0.000 0.308 537 V C 0.821 176.876 176.094 -0.066 0.000 1.214 537 V CA -0.374 61.880 62.300 -0.078 0.000 1.053 537 V CB 1.109 32.880 31.823 -0.086 0.000 1.069 537 V HN 0.420 nan 8.190 nan 0.000 0.441 538 A N 0.710 123.499 122.820 -0.052 0.000 1.898 538 A HA 0.259 4.579 4.320 0.000 0.000 0.214 538 A C 0.903 178.464 177.584 -0.037 0.000 1.183 538 A CA 1.523 53.538 52.037 -0.036 0.000 0.622 538 A CB -0.579 18.405 19.000 -0.027 0.000 0.824 538 A HN 1.057 nan 8.150 nan 0.000 0.444 539 N N -1.536 117.138 118.700 -0.044 0.000 2.431 539 N HA 0.452 5.192 4.740 0.000 0.000 0.275 539 N C -2.378 173.104 175.510 -0.047 0.000 1.091 539 N CA -0.562 52.464 53.050 -0.040 0.000 0.922 539 N CB 1.366 39.837 38.487 -0.027 0.000 1.666 539 N HN 0.118 nan 8.380 nan 0.000 0.484 540 L N 2.924 124.117 121.223 -0.049 0.000 2.409 540 L HA 0.895 5.235 4.340 0.000 0.000 0.272 540 L C -1.426 175.425 176.870 -0.032 0.000 0.980 540 L CA -0.231 54.581 54.840 -0.048 0.000 0.826 540 L CB 1.448 43.465 42.059 -0.070 0.000 1.268 540 L HN 0.711 nan 8.230 nan 0.000 0.407 541 A N 3.598 126.404 122.820 -0.024 0.000 2.589 541 A HA 0.811 5.131 4.320 0.000 0.000 0.296 541 A C -1.581 175.994 177.584 -0.014 0.000 1.062 541 A CA -0.629 51.397 52.037 -0.017 0.000 0.686 541 A CB 1.523 20.514 19.000 -0.015 0.000 1.282 541 A HN 0.475 nan 8.150 nan 0.000 0.404 542 E N 1.974 122.167 120.200 -0.012 0.000 2.683 542 E HA 0.223 4.573 4.350 0.000 0.000 0.224 542 E C -0.220 176.375 176.600 -0.009 0.000 1.046 542 E CA -0.487 55.907 56.400 -0.009 0.000 0.811 542 E CB 0.977 30.672 29.700 -0.009 0.000 1.296 542 E HN 0.642 nan 8.360 nan 0.000 0.421 543 E N 0.703 120.898 120.200 -0.008 0.000 2.208 543 E HA -0.040 4.310 4.350 0.000 0.000 0.193 543 E C 1.071 177.668 176.600 -0.006 0.000 0.988 543 E CA 0.650 57.046 56.400 -0.007 0.000 0.828 543 E CB 0.305 30.001 29.700 -0.007 0.000 0.763 543 E HN 0.422 nan 8.360 nan 0.000 0.478 544 G N 1.087 109.884 108.800 -0.006 0.000 4.433 544 G HA2 0.370 4.330 3.960 0.000 0.000 0.304 544 G HA3 0.370 4.330 3.960 0.000 0.000 0.304 544 G C 0.207 175.105 174.900 -0.004 0.000 1.254 544 G CA -0.359 44.739 45.100 -0.005 0.000 0.999 544 G HN -0.047 nan 8.290 nan 0.000 0.576 545 L N 0.307 121.527 121.223 -0.005 0.000 2.439 545 L HA 0.579 4.919 4.340 0.000 0.000 0.261 545 L C 1.373 178.240 176.870 -0.004 0.000 1.153 545 L CA -0.571 54.267 54.840 -0.004 0.000 0.808 545 L CB 1.062 43.118 42.059 -0.005 0.000 1.126 545 L HN 0.240 nan 8.230 nan 0.000 0.460 546 G N 0.333 109.131 108.800 -0.003 0.000 2.574 546 G HA2 0.149 4.109 3.960 0.000 0.000 0.248 546 G HA3 0.149 4.109 3.960 0.000 0.000 0.248 546 G C -0.156 174.742 174.900 -0.003 0.000 1.422 546 G CA -0.745 44.354 45.100 -0.002 0.000 1.051 546 G HN 0.608 nan 8.290 nan 0.000 0.560 547 N N -0.118 118.580 118.700 -0.003 0.000 2.454 547 N HA 0.120 4.860 4.740 0.000 0.000 0.254 547 N C -0.370 175.138 175.510 -0.003 0.000 1.228 547 N CA 0.533 53.581 53.050 -0.004 0.000 0.900 547 N CB 1.156 39.641 38.487 -0.003 0.000 1.089 547 N HN 0.208 nan 8.380 nan 0.000 0.449 548 I N 1.139 121.706 120.570 -0.006 0.000 2.603 548 I HA 0.388 4.558 4.170 0.000 0.000 0.300 548 I C 0.401 176.514 176.117 -0.008 0.000 1.017 548 I CA -0.756 60.541 61.300 -0.006 0.000 1.098 548 I CB 2.075 40.069 38.000 -0.010 0.000 1.279 548 I HN 0.237 nan 8.210 nan 0.000 0.437 549 R N 4.234 124.731 120.500 -0.003 0.000 2.532 549 R HA 0.739 5.079 4.340 0.000 0.000 0.297 549 R C -1.401 174.898 176.300 -0.003 0.000 0.984 549 R CA -0.568 55.528 56.100 -0.007 0.000 0.884 549 R CB 1.815 32.113 30.300 -0.002 0.000 1.182 549 R HN 0.752 nan 8.270 nan 0.000 0.442 550 A N 4.861 127.671 122.820 -0.016 0.000 2.260 550 A HA 0.355 4.675 4.320 0.000 0.000 0.312 550 A C -0.782 176.789 177.584 -0.021 0.000 1.321 550 A CA -0.741 51.289 52.037 -0.012 0.000 0.928 550 A CB 0.381 19.362 19.000 -0.033 0.000 1.158 550 A HN 0.799 nan 8.150 nan 0.000 0.542 551 N N 1.858 120.564 118.700 0.010 0.000 2.437 551 N HA 0.236 4.977 4.740 0.000 0.000 0.259 551 N C -0.841 174.644 175.510 -0.043 0.000 0.983 551 N CA 0.014 53.037 53.050 -0.046 0.000 0.937 551 N CB 1.804 40.322 38.487 0.053 0.000 1.122 551 N HN 0.503 nan 8.380 nan 0.000 0.499 552 S N 2.639 118.233 115.700 -0.176 0.000 2.437 552 S HA 0.602 5.072 4.470 0.000 0.000 0.305 552 S C -1.024 173.407 174.600 -0.281 0.000 1.109 552 S CA -0.552 57.617 58.200 -0.052 0.000 1.099 552 S CB 0.117 63.336 63.200 0.031 0.000 1.004 552 S HN 0.304 nan 8.310 nan 0.000 0.475 553 F N 2.238 122.229 119.950 0.068 0.000 2.495 553 F HA 0.615 5.142 4.527 0.000 0.000 0.327 553 F C 1.384 177.066 175.800 -0.197 0.000 1.103 553 F CA -0.036 57.944 58.000 -0.034 0.000 0.949 553 F CB 1.928 40.902 39.000 -0.043 0.000 1.142 553 F HN 0.815 nan 8.300 nan 0.000 0.457 554 G N 1.120 109.894 108.800 -0.043 0.000 2.189 554 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 554 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 554 G C -0.534 174.145 174.900 -0.369 0.000 0.975 554 G CA 0.105 45.053 45.100 -0.253 0.000 0.644 554 G HN 0.524 nan 8.290 nan 0.000 0.537 555 Y N -0.534 119.788 120.300 0.037 0.000 2.598 555 Y HA 0.584 5.134 4.550 0.000 0.000 0.340 555 Y C 0.771 176.672 175.900 0.002 0.000 1.038 555 Y CA -1.269 56.845 58.100 0.023 0.000 1.100 555 Y CB 1.099 39.575 38.460 0.026 0.000 1.281 555 Y HN -0.063 nan 8.280 nan 0.000 0.488 556 D N 0.156 120.679 120.400 0.205 0.000 2.340 556 D HA 0.059 4.700 4.640 0.000 0.000 0.220 556 D C -0.263 176.084 176.300 0.077 0.000 1.039 556 D CA 0.494 54.559 54.000 0.109 0.000 0.866 556 D CB 0.261 41.121 40.800 0.100 0.000 0.913 556 D HN 0.425 nan 8.370 nan 0.000 0.523 557 S N -0.840 114.904 115.700 0.073 0.000 2.579 557 S HA 0.771 5.241 4.470 0.000 0.000 0.272 557 S C -0.860 173.713 174.600 -0.046 0.000 1.141 557 S CA -0.986 57.176 58.200 -0.063 0.000 0.843 557 S CB 2.771 65.880 63.200 -0.151 0.000 1.122 557 S HN 0.009 nan 8.310 nan 0.000 0.468 558 A N 0.541 123.295 122.820 -0.109 0.000 2.355 558 A HA 1.022 5.342 4.320 0.000 0.000 0.324 558 A C -0.237 177.290 177.584 -0.095 0.000 1.117 558 A CA -0.581 51.411 52.037 -0.076 0.000 0.785 558 A CB 1.297 20.245 19.000 -0.087 0.000 1.254 558 A HN 2.053 nan 8.150 nan 0.000 0.453 559 A N 0.986 123.741 122.820 -0.108 0.000 2.549 559 A HA 0.744 5.064 4.320 0.000 0.000 0.297 559 A C -1.308 176.148 177.584 -0.214 0.000 1.061 559 A CA -0.312 51.592 52.037 -0.223 0.000 0.690 559 A CB 0.977 19.818 19.000 -0.265 0.000 1.287 559 A HN 0.778 nan 8.150 nan 0.000 0.402 560 I N 2.030 122.432 120.570 -0.280 0.000 2.448 560 I HA 0.282 4.452 4.170 0.000 0.000 0.281 560 I C -0.327 175.640 176.117 -0.250 0.000 1.027 560 I CA -0.241 60.941 61.300 -0.196 0.000 1.111 560 I CB 1.771 39.685 38.000 -0.143 0.000 1.236 560 I HN 0.604 nan 8.210 nan 0.000 0.452 561 K N 6.082 126.361 120.400 -0.203 0.000 2.118 561 K HA 0.780 5.100 4.320 0.000 0.000 0.254 561 K C -1.204 175.329 176.600 -0.111 0.000 0.961 561 K CA -0.808 55.366 56.287 -0.188 0.000 0.876 561 K CB 2.061 34.466 32.500 -0.159 0.000 1.077 561 K HN 0.285 nan 8.250 nan 0.000 0.440 562 L N 1.508 122.674 121.223 -0.095 0.000 2.365 562 L HA 0.527 4.867 4.340 0.000 0.000 0.273 562 L C -0.516 176.324 176.870 -0.050 0.000 1.000 562 L CA -0.474 54.332 54.840 -0.057 0.000 0.819 562 L CB 1.825 43.853 42.059 -0.052 0.000 1.284 562 L HN 0.500 nan 8.230 nan 0.000 0.418 563 R N 3.273 123.757 120.500 -0.026 0.000 2.514 563 R HA 0.620 4.960 4.340 0.000 0.000 0.296 563 R C -1.522 174.769 176.300 -0.014 0.000 1.012 563 R CA -0.483 55.579 56.100 -0.063 0.000 0.897 563 R CB 1.193 31.423 30.300 -0.118 0.000 1.184 563 R HN 0.649 nan 8.270 nan 0.000 0.440 564 I N 5.023 125.567 120.570 -0.042 0.000 2.291 564 I HA 0.161 4.331 4.170 0.000 0.000 0.290 564 I C 0.599 176.706 176.117 -0.017 0.000 1.050 564 I CA -0.592 60.716 61.300 0.014 0.000 1.245 564 I CB 1.212 39.211 38.000 -0.002 0.000 1.405 564 I HN 0.740 nan 8.210 nan 0.000 0.478 565 H N 3.808 122.872 119.070 -0.010 0.000 2.489 565 H HA -0.150 4.406 4.556 0.000 0.000 0.293 565 H C 2.071 177.396 175.328 -0.005 0.000 1.066 565 H CA 1.366 57.410 56.048 -0.007 0.000 1.305 565 H CB 0.052 29.810 29.762 -0.006 0.000 1.386 565 H HN 0.498 nan 8.280 nan 0.000 0.551 566 K N 0.145 120.596 120.400 0.085 0.000 2.148 566 K HA -0.107 4.213 4.320 0.000 0.000 0.204 566 K C 1.830 178.439 176.600 0.015 0.000 1.050 566 K CA 0.788 57.102 56.287 0.044 0.000 0.942 566 K CB -0.026 32.495 32.500 0.035 0.000 0.724 566 K HN 0.193 nan 8.250 nan 0.000 0.446 567 L N -0.465 120.756 121.223 -0.004 0.000 2.084 567 L HA 0.106 4.446 4.340 0.000 0.000 0.202 567 L C 0.249 177.098 176.870 -0.035 0.000 1.074 567 L CA 1.134 55.962 54.840 -0.020 0.000 0.757 567 L CB 0.360 42.402 42.059 -0.029 0.000 0.918 567 L HN 0.068 nan 8.230 nan 0.000 0.444 568 S N -1.910 113.748 115.700 -0.069 0.000 2.548 568 S HA 0.301 4.771 4.470 0.000 0.000 0.278 568 S C 0.058 174.544 174.600 -0.191 0.000 1.150 568 S CA -0.728 57.417 58.200 -0.091 0.000 0.907 568 S CB 1.066 64.218 63.200 -0.080 0.000 1.108 568 S HN 0.233 nan 8.310 nan 0.000 0.459 569 K N 1.563 121.874 120.400 -0.148 0.000 2.400 569 K HA 0.056 4.377 4.320 0.000 0.000 0.194 569 K C 1.458 177.953 176.600 -0.175 0.000 1.033 569 K CA 1.185 57.344 56.287 -0.214 0.000 1.021 569 K CB 0.104 32.621 32.500 0.030 0.000 0.808 569 K HN 0.783 nan 8.250 nan 0.000 0.505 570 T N -2.028 112.459 114.554 -0.111 0.000 2.990 570 T HA 0.258 4.608 4.350 0.000 0.000 0.250 570 T C 0.571 175.229 174.700 -0.071 0.000 1.041 570 T CA -0.263 61.796 62.100 -0.069 0.000 1.010 570 T CB 0.154 69.002 68.868 -0.033 0.000 1.003 570 T HN -0.114 nan 8.240 nan 0.000 0.499 571 L N 2.045 123.214 121.223 -0.090 0.000 2.346 571 L HA 0.545 4.885 4.340 0.000 0.000 0.276 571 L C -0.872 175.946 176.870 -0.086 0.000 1.006 571 L CA -1.191 53.608 54.840 -0.068 0.000 0.817 571 L CB 1.840 43.869 42.059 -0.050 0.000 1.272 571 L HN 0.045 nan 8.230 nan 0.000 0.421 572 D N 0.732 121.095 120.400 -0.062 0.000 2.350 572 D HA 0.061 4.701 4.640 0.000 0.000 0.249 572 D C 0.905 177.174 176.300 -0.052 0.000 1.119 572 D CA 0.114 54.075 54.000 -0.064 0.000 0.886 572 D CB 1.857 42.626 40.800 -0.053 0.000 1.195 572 D HN 0.619 nan 8.370 nan 0.000 0.437 573 S N 0.997 116.663 115.700 -0.057 0.000 2.501 573 S HA 0.237 4.708 4.470 0.000 0.000 0.220 573 S C 0.891 175.469 174.600 -0.037 0.000 0.997 573 S CA 0.138 58.311 58.200 -0.045 0.000 0.919 573 S CB 0.512 63.685 63.200 -0.045 0.000 0.778 573 S HN 0.602 nan 8.310 nan 0.000 0.523 574 G N -0.558 108.215 108.800 -0.046 0.000 2.576 574 G HA2 0.687 4.647 3.960 0.000 0.000 0.290 574 G HA3 0.687 4.647 3.960 0.000 0.000 0.290 574 G C -1.691 173.152 174.900 -0.096 0.000 1.442 574 G CA -0.295 44.776 45.100 -0.048 0.000 0.792 574 G HN 0.916 nan 8.290 nan 0.000 0.491 575 A N -0.859 121.888 122.820 -0.121 0.000 2.608 575 A HA 0.748 5.068 4.320 0.000 0.000 0.292 575 A C -2.150 175.279 177.584 -0.258 0.000 1.066 575 A CA -0.567 51.295 52.037 -0.291 0.000 0.676 575 A CB 1.836 20.481 19.000 -0.591 0.000 1.277 575 A HN 2.003 nan 8.150 nan 0.000 0.413 576 L N 1.464 122.488 121.223 -0.332 0.000 2.316 576 L HA 0.794 5.134 4.340 0.000 0.000 0.280 576 L C -1.761 174.927 176.870 -0.304 0.000 1.006 576 L CA -0.333 54.388 54.840 -0.198 0.000 0.836 576 L CB 0.360 42.342 42.059 -0.129 0.000 1.221 576 L HN 0.611 nan 8.230 nan 0.000 0.418 577 Y N 2.105 122.325 120.300 -0.133 0.000 2.567 577 Y HA 0.719 5.270 4.550 0.000 0.000 0.333 577 Y C 0.272 175.958 175.900 -0.355 0.000 1.106 577 Y CA -0.559 57.356 58.100 -0.308 0.000 1.157 577 Y CB 2.309 40.486 38.460 -0.470 0.000 1.277 577 Y HN 0.561 nan 8.280 nan 0.000 0.490 578 S N 0.749 116.274 115.700 -0.292 0.000 2.647 578 S HA 0.552 5.023 4.470 0.000 0.000 0.300 578 S C -1.777 172.546 174.600 -0.462 0.000 1.129 578 S CA -0.537 57.495 58.200 -0.279 0.000 1.029 578 S CB -0.051 63.060 63.200 -0.148 0.000 1.007 578 S HN 0.705 nan 8.310 nan 0.000 0.484 579 H N 2.598 121.427 119.070 -0.402 0.000 2.572 579 H HA 0.505 5.061 4.556 0.000 0.000 0.359 579 H C -0.105 175.090 175.328 -0.222 0.000 1.134 579 H CA -0.741 55.067 56.048 -0.400 0.000 1.187 579 H CB 1.204 30.523 29.762 -0.739 0.000 1.597 579 H HN 0.522 nan 8.280 nan 0.000 0.524 580 I N 2.128 122.727 120.570 0.048 0.000 2.648 580 I HA -0.054 4.116 4.170 0.000 0.000 0.284 580 I C 0.001 176.190 176.117 0.121 0.000 1.153 580 I CA 0.619 61.957 61.300 0.063 0.000 1.426 580 I CB 0.195 38.224 38.000 0.047 0.000 1.381 580 I HN 0.602 nan 8.210 nan 0.000 0.571 581 N N 4.420 123.185 118.700 0.108 0.000 2.425 581 N HA 0.454 5.194 4.740 0.000 0.000 0.268 581 N C 0.543 176.074 175.510 0.035 0.000 0.991 581 N CA 0.388 53.491 53.050 0.089 0.000 0.931 581 N CB 1.552 40.079 38.487 0.067 0.000 1.130 581 N HN 0.916 nan 8.380 nan 0.000 0.493 582 G N 1.692 110.503 108.800 0.018 0.000 2.652 582 G HA2 -0.167 3.793 3.960 0.000 0.000 0.278 582 G HA3 -0.167 3.793 3.960 0.000 0.000 0.278 582 G C 0.108 175.018 174.900 0.017 0.000 1.263 582 G CA -0.209 44.895 45.100 0.007 0.000 0.966 582 G HN 0.881 nan 8.290 nan 0.000 0.544 583 G N -0.967 107.842 108.800 0.014 0.000 2.866 583 G HA2 0.811 4.771 3.960 0.000 0.000 0.289 583 G HA3 0.811 4.771 3.960 0.000 0.000 0.289 583 G C 0.099 175.007 174.900 0.012 0.000 1.396 583 G CA 0.758 45.867 45.100 0.015 0.000 0.848 583 G HN 2.116 nan 8.290 nan 0.000 0.515 584 A N -1.261 121.565 122.820 0.010 0.000 2.561 584 A HA 0.490 4.810 4.320 0.000 0.000 0.234 584 A C 1.671 179.257 177.584 0.004 0.000 1.055 584 A CA 1.660 53.700 52.037 0.005 0.000 0.756 584 A CB -0.514 18.489 19.000 0.004 0.000 0.986 584 A HN 2.727 nan 8.150 nan 0.000 0.505 585 G N 1.054 109.854 108.800 0.001 0.000 2.155 585 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 585 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 585 G C 1.138 176.040 174.900 0.002 0.000 0.983 585 G CA 1.349 46.449 45.100 0.001 0.000 0.676 585 G HN 2.137 nan 8.290 nan 0.000 0.528 586 S N -0.521 115.182 115.700 0.005 0.000 2.481 586 S HA 0.339 4.809 4.470 0.000 0.000 0.231 586 S C 2.351 176.955 174.600 0.006 0.000 0.996 586 S CA 1.365 59.568 58.200 0.006 0.000 0.942 586 S CB -0.162 63.043 63.200 0.009 0.000 0.768 586 S HN 2.341 nan 8.310 nan 0.000 0.520 587 G N 0.347 109.151 108.800 0.005 0.000 2.179 587 G HA2 -0.234 3.726 3.960 0.000 0.000 0.257 587 G HA3 -0.234 3.726 3.960 0.000 0.000 0.257 587 G C -0.009 174.898 174.900 0.011 0.000 1.010 587 G CA 0.474 45.577 45.100 0.005 0.000 0.736 587 G HN 1.137 nan 8.290 nan 0.000 0.513 588 S N -1.033 114.677 115.700 0.017 0.000 2.540 588 S HA 0.966 5.436 4.470 0.000 0.000 0.275 588 S C -0.206 174.423 174.600 0.048 0.000 1.123 588 S CA 0.743 58.962 58.200 0.030 0.000 0.907 588 S CB 1.820 65.036 63.200 0.026 0.000 1.081 588 S HN 1.996 nan 8.310 nan 0.000 0.476 589 A N 2.446 125.308 122.820 0.071 0.000 2.609 589 A HA 0.785 5.106 4.320 0.000 0.000 0.291 589 A C -1.899 175.790 177.584 0.176 0.000 1.096 589 A CA -0.749 51.344 52.037 0.094 0.000 0.684 589 A CB 0.983 19.997 19.000 0.022 0.000 1.282 589 A HN 1.486 nan 8.150 nan 0.000 0.412 590 Y N -0.782 119.573 120.300 0.091 0.000 2.446 590 Y HA 0.813 5.363 4.550 0.000 0.000 0.345 590 Y C -0.251 175.738 175.900 0.148 0.000 0.984 590 Y CA -0.763 57.405 58.100 0.114 0.000 1.058 590 Y CB 1.539 40.084 38.460 0.142 0.000 1.220 590 Y HN 0.466 nan 8.280 nan 0.000 0.455 591 T N 4.696 119.389 114.554 0.231 0.000 2.837 591 T HA 0.340 4.690 4.350 0.000 0.000 0.285 591 T C -1.077 173.768 174.700 0.242 0.000 0.984 591 T CA -0.632 61.547 62.100 0.132 0.000 1.049 591 T CB 1.112 70.032 68.868 0.087 0.000 0.947 591 T HN 0.753 nan 8.240 nan 0.000 0.472 592 Q N 2.611 122.541 119.800 0.216 0.000 2.305 592 Q HA 0.590 4.930 4.340 0.000 0.000 0.271 592 Q C -1.990 174.132 176.000 0.204 0.000 1.046 592 Q CA -0.900 55.066 55.803 0.273 0.000 0.798 592 Q CB 1.625 30.606 28.738 0.406 0.000 1.286 592 Q HN 0.461 nan 8.270 nan 0.000 0.435 593 L N 3.833 125.138 121.223 0.137 0.000 2.298 593 L HA 0.587 4.927 4.340 0.000 0.000 0.284 593 L C -0.634 176.283 176.870 0.078 0.000 1.013 593 L CA 0.126 55.011 54.840 0.076 0.000 0.824 593 L CB 1.690 43.772 42.059 0.039 0.000 1.221 593 L HN 0.815 nan 8.230 nan 0.000 0.418 594 T N 2.092 116.692 114.554 0.076 0.000 2.940 594 T HA 0.983 5.334 4.350 0.000 0.000 0.288 594 T C -0.574 174.138 174.700 0.020 0.000 1.045 594 T CA -0.342 61.799 62.100 0.070 0.000 1.018 594 T CB 1.911 70.869 68.868 0.150 0.000 1.151 594 T HN 0.909 nan 8.240 nan 0.000 0.529 595 A N 1.248 124.073 122.820 0.008 0.000 2.520 595 A HA 0.701 5.021 4.320 0.000 0.000 0.298 595 A C -0.768 176.806 177.584 -0.016 0.000 1.051 595 A CA -0.952 51.076 52.037 -0.014 0.000 0.690 595 A CB 1.168 20.150 19.000 -0.030 0.000 1.281 595 A HN 1.126 nan 8.150 nan 0.000 0.402 596 I N 1.393 121.950 120.570 -0.022 0.000 2.575 596 I HA 0.538 4.708 4.170 0.000 0.000 0.285 596 I C 0.139 176.235 176.117 -0.034 0.000 1.085 596 I CA 0.361 61.647 61.300 -0.023 0.000 1.403 596 I CB 1.160 39.145 38.000 -0.025 0.000 1.409 596 I HN 0.615 nan 8.210 nan 0.000 0.557 597 S N 4.253 119.933 115.700 -0.034 0.000 2.543 597 S HA 0.558 5.029 4.470 0.000 0.000 0.271 597 S C 0.051 174.632 174.600 -0.032 0.000 1.148 597 S CA 0.136 58.312 58.200 -0.040 0.000 0.914 597 S CB 1.306 64.475 63.200 -0.052 0.000 1.096 597 S HN 1.271 nan 8.310 nan 0.000 0.471 598 G N 2.625 111.408 108.800 -0.028 0.000 2.283 598 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 598 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 598 G C 0.521 175.410 174.900 -0.020 0.000 1.029 598 G CA 0.734 45.821 45.100 -0.022 0.000 0.840 598 G HN 1.801 nan 8.290 nan 0.000 0.505 599 S N -2.472 113.215 115.700 -0.021 0.000 3.476 599 S HA -0.219 4.251 4.470 0.000 0.000 0.309 599 S C 0.789 175.378 174.600 -0.019 0.000 1.222 599 S CA 1.548 59.736 58.200 -0.020 0.000 0.922 599 S CB -1.355 61.835 63.200 -0.017 0.000 1.023 599 S HN 1.532 nan 8.310 nan 0.000 0.591 600 T N 3.451 117.993 114.554 -0.020 0.000 2.874 600 T HA 0.417 4.767 4.350 0.000 0.000 0.321 600 T C -2.316 172.376 174.700 -0.014 0.000 1.075 600 T CA -1.218 60.871 62.100 -0.018 0.000 0.966 600 T CB 1.526 70.381 68.868 -0.021 0.000 1.001 600 T HN 0.032 nan 8.240 nan 0.000 0.476 601 P HA 0.091 nan 4.420 nan 0.000 0.266 601 P C -0.061 177.253 177.300 0.023 0.000 1.195 601 P CA 0.237 63.342 63.100 0.008 0.000 0.768 601 P CB 0.441 32.149 31.700 0.014 0.000 0.838 602 D N 0.199 120.625 120.400 0.043 0.000 3.012 602 D HA -0.219 4.421 4.640 0.000 0.000 0.222 602 D C 1.271 177.578 176.300 0.013 0.000 1.167 602 D CA 1.374 55.413 54.000 0.064 0.000 0.854 602 D CB -1.690 39.176 40.800 0.111 0.000 1.107 602 D HN 0.521 nan 8.370 nan 0.000 0.421 603 A N -0.543 122.271 122.820 -0.010 0.000 1.933 603 A HA 0.068 4.388 4.320 0.000 0.000 0.218 603 A C 1.200 178.754 177.584 -0.050 0.000 1.175 603 A CA 1.381 53.398 52.037 -0.034 0.000 0.628 603 A CB 0.414 19.391 19.000 -0.038 0.000 0.814 603 A HN 0.225 nan 8.150 nan 0.000 0.444 604 V N 0.069 119.957 119.914 -0.043 0.000 2.604 604 V HA 0.628 4.748 4.120 0.000 0.000 0.305 604 V C -0.340 175.734 176.094 -0.033 0.000 1.043 604 V CA 0.016 62.280 62.300 -0.059 0.000 0.888 604 V CB 1.503 33.284 31.823 -0.069 0.000 0.995 604 V HN 0.616 nan 8.190 nan 0.000 0.429 605 S N 3.993 119.669 115.700 -0.040 0.000 2.547 605 S HA 0.759 5.229 4.470 0.000 0.000 0.270 605 S C -1.395 173.199 174.600 -0.010 0.000 1.150 605 S CA -0.756 57.442 58.200 -0.002 0.000 0.850 605 S CB 1.815 65.039 63.200 0.040 0.000 1.118 605 S HN 0.844 nan 8.310 nan 0.000 0.461 606 L N 1.371 122.606 121.223 0.020 0.000 2.307 606 L HA 0.818 5.158 4.340 0.000 0.000 0.284 606 L C -1.347 175.563 176.870 0.067 0.000 1.023 606 L CA -0.462 54.392 54.840 0.023 0.000 0.810 606 L CB 1.258 43.329 42.059 0.020 0.000 1.231 606 L HN 0.818 nan 8.230 nan 0.000 0.423 607 K N 3.599 124.037 120.400 0.063 0.000 2.328 607 K HA 0.711 5.031 4.320 0.000 0.000 0.246 607 K C -1.472 175.199 176.600 0.119 0.000 0.955 607 K CA -0.559 55.807 56.287 0.131 0.000 0.817 607 K CB 2.473 35.020 32.500 0.078 0.000 1.208 607 K HN 0.298 nan 8.250 nan 0.000 0.432 608 V N 2.697 122.718 119.914 0.177 0.000 2.443 608 V HA 0.384 4.504 4.120 0.000 0.000 0.293 608 V C 0.254 176.456 176.094 0.179 0.000 1.021 608 V CA -0.815 61.568 62.300 0.138 0.000 0.848 608 V CB 1.027 32.916 31.823 0.111 0.000 0.998 608 V HN 0.962 nan 8.190 nan 0.000 0.424 609 N N 2.697 121.473 118.700 0.127 0.000 2.869 609 N HA -0.192 4.548 4.740 0.000 0.000 0.249 609 N C 0.306 175.879 175.510 0.106 0.000 1.104 609 N CA 0.210 53.329 53.050 0.114 0.000 0.760 609 N CB -0.576 37.983 38.487 0.120 0.000 1.108 609 N HN 0.981 nan 8.380 nan 0.000 0.555 610 H N 1.886 120.905 119.070 -0.085 0.000 2.964 610 H HA 0.002 4.558 4.556 0.000 0.000 0.328 610 H C 0.556 175.775 175.328 -0.182 0.000 1.030 610 H CA 1.464 57.295 56.048 -0.361 0.000 1.445 610 H CB 0.515 29.958 29.762 -0.532 0.000 1.449 610 H HN 0.208 nan 8.280 nan 0.000 0.581 611 K N 3.284 123.259 120.400 -0.708 0.000 3.088 611 K HA -0.272 4.048 4.320 0.000 0.000 0.273 611 K C 0.120 176.615 176.600 -0.176 0.000 1.111 611 K CA 1.109 57.133 56.287 -0.438 0.000 0.803 611 K CB -0.943 31.267 32.500 -0.482 0.000 1.226 611 K HN 0.918 nan 8.250 nan 0.000 0.485 612 D N -1.312 119.033 120.400 -0.093 0.000 2.911 612 D HA -0.228 4.412 4.640 0.000 0.000 0.227 612 D C 1.050 177.336 176.300 -0.022 0.000 1.164 612 D CA 1.351 55.335 54.000 -0.027 0.000 0.782 612 D CB -1.302 39.486 40.800 -0.021 0.000 1.094 612 D HN 0.589 nan 8.370 nan 0.000 0.425 613 C N -1.073 118.210 119.300 -0.028 0.000 2.472 613 C HA 0.233 4.693 4.460 0.000 0.000 0.278 613 C C 1.615 176.613 174.990 0.012 0.000 1.447 613 C CA 0.593 59.606 59.018 -0.008 0.000 1.773 613 C CB -0.735 27.003 27.740 -0.003 0.000 1.793 613 C HN 0.534 nan 8.230 nan 0.000 0.544 614 R N 0.135 120.648 120.500 0.022 0.000 3.770 614 R HA -0.122 4.218 4.340 0.000 0.000 0.305 614 R C 0.467 176.788 176.300 0.036 0.000 1.184 614 R CA 0.616 56.735 56.100 0.031 0.000 0.823 614 R CB -2.313 28.001 30.300 0.024 0.000 1.285 614 R HN 0.835 nan 8.270 nan 0.000 0.499 615 G N -0.824 108.000 108.800 0.040 0.000 2.658 615 G HA2 0.778 4.738 3.960 0.000 0.000 0.292 615 G HA3 0.778 4.738 3.960 0.000 0.000 0.292 615 G C -1.177 173.753 174.900 0.051 0.000 1.320 615 G CA -0.108 45.017 45.100 0.043 0.000 0.933 615 G HN 0.262 nan 8.290 nan 0.000 0.476 616 A N 0.084 122.935 122.820 0.051 0.000 2.274 616 A HA 0.669 4.989 4.320 0.000 0.000 0.309 616 A C -0.008 177.603 177.584 0.045 0.000 1.226 616 A CA -0.497 51.572 52.037 0.053 0.000 0.853 616 A CB 0.854 19.886 19.000 0.054 0.000 1.146 616 A HN 0.638 nan 8.150 nan 0.000 0.518 617 E N 2.979 123.197 120.200 0.029 0.000 2.115 617 E HA 0.484 4.835 4.350 0.000 0.000 0.282 617 E C -1.187 175.420 176.600 0.011 0.000 0.987 617 E CA -0.269 56.134 56.400 0.006 0.000 0.797 617 E CB 0.469 30.139 29.700 -0.051 0.000 1.086 617 E HN 0.598 nan 8.360 nan 0.000 0.397 618 I N 7.045 127.638 120.570 0.037 0.000 2.378 618 I HA 0.327 4.497 4.170 0.000 0.000 0.291 618 I C -1.883 174.258 176.117 0.040 0.000 0.992 618 I CA -2.205 59.123 61.300 0.046 0.000 1.154 618 I CB 1.542 39.593 38.000 0.086 0.000 1.315 618 I HN 0.472 nan 8.210 nan 0.000 0.448 619 P HA 0.291 nan 4.420 nan 0.000 0.279 619 P C -1.154 176.140 177.300 -0.010 0.000 1.239 619 P CA -0.138 62.891 63.100 -0.118 0.000 0.789 619 P CB 0.712 32.336 31.700 -0.127 0.000 0.933 620 F N 0.274 120.241 119.950 0.029 0.000 2.561 620 F HA 0.537 5.064 4.527 0.000 0.000 0.321 620 F C -0.434 175.432 175.800 0.109 0.000 1.065 620 F CA -1.897 56.158 58.000 0.092 0.000 0.934 620 F CB 0.339 39.424 39.000 0.142 0.000 1.215 620 F HN -0.017 nan 8.300 nan 0.000 0.471 621 V N 3.041 123.220 119.914 0.441 0.000 2.509 621 V HA 0.056 4.176 4.120 0.000 0.000 0.297 621 V C -1.521 174.882 176.094 0.516 0.000 1.014 621 V CA -0.695 61.818 62.300 0.354 0.000 1.127 621 V CB 0.553 32.613 31.823 0.395 0.000 0.925 621 V HN 0.712 nan 8.190 nan 0.000 0.480 622 P HA 0.011 nan 4.420 nan 0.000 0.236 622 P C 0.073 177.638 177.300 0.442 0.000 1.172 622 P CA 0.986 64.285 63.100 0.332 0.000 0.759 622 P CB 0.303 32.074 31.700 0.118 0.000 0.843 623 D N -2.067 118.585 120.400 0.419 0.000 2.895 623 D HA 0.196 4.836 4.640 0.000 0.000 0.320 623 D C -0.640 175.859 176.300 0.332 0.000 1.249 623 D CA -0.737 53.477 54.000 0.356 0.000 0.997 623 D CB 0.971 41.911 40.800 0.233 0.000 1.430 623 D HN -0.386 nan 8.370 nan 0.000 0.558 624 I N 1.632 122.309 120.570 0.178 0.000 2.587 624 I HA 0.230 4.400 4.170 0.000 0.000 0.284 624 I C 0.728 176.687 176.117 -0.264 0.000 1.134 624 I CA -0.246 61.019 61.300 -0.059 0.000 1.410 624 I CB -0.613 37.355 38.000 -0.054 0.000 1.392 624 I HN 0.338 nan 8.210 nan 0.000 0.545 625 A N 5.649 128.063 122.820 -0.677 0.000 2.409 625 A HA 0.293 4.614 4.320 0.000 0.000 0.267 625 A C 0.657 177.877 177.584 -0.607 0.000 1.127 625 A CA -0.169 51.635 52.037 -0.388 0.000 0.795 625 A CB 0.295 19.172 19.000 -0.205 0.000 1.061 625 A HN 0.758 nan 8.150 nan 0.000 0.502 626 S N 1.198 116.294 115.700 -1.007 0.000 2.585 626 S HA 0.131 4.601 4.470 0.000 0.000 0.273 626 S C 0.805 175.080 174.600 -0.541 0.000 1.339 626 S CA -0.357 57.349 58.200 -0.824 0.000 1.028 626 S CB 0.365 62.931 63.200 -1.056 0.000 0.906 626 S HN 0.658 nan 8.310 nan 0.000 0.528 627 D N 1.668 121.888 120.400 -0.301 0.000 2.133 627 D HA -0.139 4.501 4.640 0.000 0.000 0.195 627 D C 1.409 177.661 176.300 -0.081 0.000 0.997 627 D CA 1.710 55.623 54.000 -0.145 0.000 0.840 627 D CB -0.267 40.475 40.800 -0.096 0.000 0.947 627 D HN 0.823 nan 8.370 nan 0.000 0.452 628 D N -0.459 119.880 120.400 -0.102 0.000 2.363 628 D HA -0.141 4.499 4.640 0.000 0.000 0.226 628 D C 1.572 177.986 176.300 0.189 0.000 1.020 628 D CA 0.121 54.134 54.000 0.023 0.000 0.892 628 D CB -0.578 40.235 40.800 0.021 0.000 0.900 628 D HN 0.137 nan 8.370 nan 0.000 0.531 629 F N 1.089 121.032 119.950 -0.012 0.000 2.259 629 F HA 0.211 4.738 4.527 0.000 0.000 0.298 629 F C 1.404 177.208 175.800 0.006 0.000 1.088 629 F CA -0.542 57.455 58.000 -0.005 0.000 1.358 629 F CB -0.609 38.386 39.000 -0.010 0.000 1.040 629 F HN 0.016 nan 8.300 nan 0.000 0.505 630 I N 0.403 121.098 120.570 0.208 0.000 2.474 630 I HA 0.016 4.186 4.170 0.000 0.000 0.287 630 I C 1.226 177.395 176.117 0.088 0.000 1.048 630 I CA 0.070 61.446 61.300 0.126 0.000 1.383 630 I CB 1.056 39.125 38.000 0.114 0.000 1.412 630 I HN -0.010 nan 8.210 nan 0.000 0.531 631 K N 4.473 124.910 120.400 0.061 0.000 2.161 631 K HA 0.120 4.440 4.320 0.000 0.000 0.205 631 K C -0.151 176.471 176.600 0.037 0.000 1.035 631 K CA 0.222 56.535 56.287 0.044 0.000 0.970 631 K CB 0.277 32.794 32.500 0.028 0.000 0.866 631 K HN 0.611 nan 8.250 nan 0.000 0.461 632 D N 0.752 121.172 120.400 0.034 0.000 2.217 632 D HA 0.181 4.821 4.640 0.000 0.000 0.248 632 D C -0.673 175.652 176.300 0.042 0.000 1.008 632 D CA -0.268 53.751 54.000 0.032 0.000 0.914 632 D CB 2.003 42.818 40.800 0.023 0.000 1.182 632 D HN 0.042 nan 8.370 nan 0.000 0.451 633 S N -0.108 115.616 115.700 0.039 0.000 2.579 633 S HA 0.111 4.581 4.470 0.000 0.000 0.275 633 S C 0.751 175.383 174.600 0.053 0.000 1.345 633 S CA -0.250 57.977 58.200 0.045 0.000 1.031 633 S CB 0.921 64.143 63.200 0.036 0.000 0.892 633 S HN 0.535 nan 8.310 nan 0.000 0.529 634 S N -0.188 115.551 115.700 0.065 0.000 3.698 634 S HA -0.166 4.304 4.470 0.000 0.000 0.338 634 S C -0.258 174.402 174.600 0.101 0.000 1.089 634 S CA 0.398 58.644 58.200 0.078 0.000 0.991 634 S CB -1.649 61.586 63.200 0.059 0.000 0.909 634 S HN 0.784 nan 8.310 nan 0.000 0.485 635 C N 1.161 120.531 119.300 0.117 0.000 2.898 635 C HA 0.902 5.362 4.460 0.000 0.000 0.304 635 C C -0.375 174.739 174.990 0.207 0.000 1.237 635 C CA -0.911 58.176 59.018 0.114 0.000 1.529 635 C CB 1.445 29.208 27.740 0.039 0.000 2.021 635 C HN 0.686 nan 8.230 nan 0.000 0.474 636 F N 1.107 121.096 119.950 0.064 0.000 2.577 636 F HA 0.889 5.416 4.527 0.000 0.000 0.318 636 F C -1.279 174.583 175.800 0.104 0.000 1.065 636 F CA -1.308 56.741 58.000 0.081 0.000 0.929 636 F CB 1.107 40.148 39.000 0.068 0.000 1.237 636 F HN 0.383 nan 8.300 nan 0.000 0.468 637 L N 5.378 126.757 121.223 0.260 0.000 2.377 637 L HA 0.624 4.964 4.340 0.000 0.000 0.270 637 L C -2.718 174.376 176.870 0.373 0.000 0.991 637 L CA -2.448 52.505 54.840 0.189 0.000 0.851 637 L CB 1.587 43.762 42.059 0.194 0.000 1.218 637 L HN 0.442 nan 8.230 nan 0.000 0.420 638 P HA 0.201 nan 4.420 nan 0.000 0.271 638 P C -1.746 175.818 177.300 0.439 0.000 1.216 638 P CA 0.243 63.558 63.100 0.358 0.000 0.776 638 P CB 0.475 32.375 31.700 0.333 0.000 0.881 639 Y N 0.162 120.593 120.300 0.219 0.000 2.588 639 Y HA 0.547 5.097 4.550 0.000 0.000 0.343 639 Y C -1.312 174.701 175.900 0.190 0.000 1.065 639 Y CA -1.606 56.657 58.100 0.272 0.000 1.038 639 Y CB 1.147 39.754 38.460 0.245 0.000 1.297 639 Y HN 0.423 nan 8.280 nan 0.000 0.467 640 W N 4.094 125.527 121.300 0.221 0.000 2.316 640 W HA 0.404 5.064 4.660 0.000 0.000 0.311 640 W C -1.076 175.514 176.519 0.119 0.000 1.217 640 W CA -0.379 56.974 57.345 0.014 0.000 1.199 640 W CB 1.636 31.206 29.460 0.184 0.000 1.202 640 W HN 0.905 nan 8.180 nan 0.000 0.528 641 E N 4.570 124.331 120.200 -0.732 0.000 2.256 641 E HA 0.011 4.361 4.350 0.000 0.000 0.243 641 E C 0.565 176.583 176.600 -0.969 0.000 0.925 641 E CA -0.170 55.893 56.400 -0.562 0.000 0.748 641 E CB 0.444 29.898 29.700 -0.410 0.000 1.206 641 E HN 0.594 nan 8.360 nan 0.000 0.428 642 N N 3.229 121.505 118.700 -0.707 0.000 2.166 642 N HA -0.212 4.528 4.740 0.000 0.000 0.186 642 N C 1.491 176.883 175.510 -0.197 0.000 1.019 642 N CA 1.676 54.506 53.050 -0.367 0.000 0.856 642 N CB 0.063 38.649 38.487 0.166 0.000 0.993 642 N HN 0.529 nan 8.380 nan 0.000 0.426 643 N N -0.497 118.106 118.700 -0.161 0.000 2.571 643 N HA -0.061 4.679 4.740 0.000 0.000 0.189 643 N C 0.216 175.650 175.510 -0.127 0.000 1.154 643 N CA 1.172 54.164 53.050 -0.098 0.000 0.907 643 N CB -0.192 38.259 38.487 -0.060 0.000 0.977 643 N HN 0.312 nan 8.380 nan 0.000 0.449 644 S N -3.194 112.374 115.700 -0.219 0.000 2.817 644 S HA 0.105 4.575 4.470 0.000 0.000 0.262 644 S C -0.014 174.441 174.600 -0.242 0.000 1.051 644 S CA -0.001 58.082 58.200 -0.196 0.000 1.185 644 S CB -0.558 62.528 63.200 -0.191 0.000 1.152 644 S HN 0.102 nan 8.310 nan 0.000 0.653 645 T N 1.469 115.812 114.554 -0.351 0.000 3.803 645 T HA -0.133 4.217 4.350 0.000 0.000 0.376 645 T C -0.138 174.306 174.700 -0.427 0.000 0.761 645 T CA 1.066 62.972 62.100 -0.324 0.000 1.962 645 T CB -2.282 66.591 68.868 0.009 0.000 1.780 645 T HN 0.638 nan 8.240 nan 0.000 0.771 646 S N 0.131 115.363 115.700 -0.780 0.000 2.570 646 S HA 0.748 5.218 4.470 0.000 0.000 0.286 646 S C -0.205 174.038 174.600 -0.596 0.000 1.099 646 S CA -1.029 56.870 58.200 -0.503 0.000 0.913 646 S CB 1.934 64.921 63.200 -0.354 0.000 1.085 646 S HN 0.410 nan 8.310 nan 0.000 0.480 647 L N 2.619 123.663 121.223 -0.299 0.000 2.295 647 L HA 0.534 4.874 4.340 0.000 0.000 0.285 647 L C -0.157 176.505 176.870 -0.346 0.000 1.035 647 L CA -0.592 54.085 54.840 -0.272 0.000 0.806 647 L CB 0.894 42.857 42.059 -0.161 0.000 1.214 647 L HN 0.439 nan 8.230 nan 0.000 0.426 648 K N 2.506 122.573 120.400 -0.554 0.000 2.280 648 K HA 0.849 5.169 4.320 0.000 0.000 0.234 648 K C -0.953 175.367 176.600 -0.466 0.000 1.028 648 K CA -0.827 55.079 56.287 -0.635 0.000 0.882 648 K CB 2.065 33.891 32.500 -1.124 0.000 1.194 648 K HN 0.529 nan 8.250 nan 0.000 0.458 649 A N 1.291 123.991 122.820 -0.200 0.000 2.385 649 A HA 0.408 4.728 4.320 0.000 0.000 0.290 649 A C -1.366 176.386 177.584 0.281 0.000 1.094 649 A CA -0.674 51.437 52.037 0.123 0.000 0.729 649 A CB 0.738 19.783 19.000 0.074 0.000 1.194 649 A HN 0.469 nan 8.150 nan 0.000 0.442 650 L N 3.856 125.353 121.223 0.457 0.000 2.315 650 L HA 0.587 4.927 4.340 0.000 0.000 0.283 650 L C -0.743 176.286 176.870 0.264 0.000 1.089 650 L CA 0.243 55.285 54.840 0.337 0.000 0.833 650 L CB 0.855 43.070 42.059 0.260 0.000 1.170 650 L HN 0.401 nan 8.230 nan 0.000 0.442 651 V N 5.727 125.755 119.914 0.190 0.000 2.495 651 V HA 0.415 4.535 4.120 0.000 0.000 0.298 651 V C -0.121 176.045 176.094 0.120 0.000 1.031 651 V CA -0.856 61.547 62.300 0.172 0.000 0.871 651 V CB 1.639 33.533 31.823 0.119 0.000 0.988 651 V HN 0.724 nan 8.190 nan 0.000 0.432 652 K N 4.938 125.409 120.400 0.119 0.000 2.334 652 K HA 0.417 4.737 4.320 0.000 0.000 0.265 652 K C 0.059 176.705 176.600 0.076 0.000 1.039 652 K CA -0.567 55.769 56.287 0.083 0.000 0.920 652 K CB 0.560 33.105 32.500 0.075 0.000 1.160 652 K HN 0.598 nan 8.250 nan 0.000 0.451 653 K N 3.581 124.016 120.400 0.059 0.000 2.344 653 K HA -0.015 4.305 4.320 0.000 0.000 0.260 653 K C -1.885 174.742 176.600 0.044 0.000 0.988 653 K CA -1.350 54.966 56.287 0.049 0.000 0.909 653 K CB 0.203 32.724 32.500 0.035 0.000 0.968 653 K HN 0.331 nan 8.250 nan 0.000 0.505 654 P HA -0.216 nan 4.420 nan 0.000 0.217 654 P C 0.443 177.760 177.300 0.028 0.000 1.148 654 P CA 1.509 64.629 63.100 0.034 0.000 0.828 654 P CB -0.097 31.621 31.700 0.030 0.000 0.783 655 N N -2.118 116.597 118.700 0.025 0.000 2.461 655 N HA 0.048 4.788 4.740 0.000 0.000 0.188 655 N C 1.198 176.720 175.510 0.021 0.000 1.134 655 N CA 0.614 53.677 53.050 0.020 0.000 0.878 655 N CB -0.326 38.171 38.487 0.017 0.000 0.972 655 N HN 0.075 nan 8.380 nan 0.000 0.456 656 G N 0.388 109.203 108.800 0.026 0.000 2.217 656 G HA2 -0.290 3.670 3.960 0.000 0.000 0.246 656 G HA3 -0.290 3.670 3.960 0.000 0.000 0.246 656 G C -0.289 174.626 174.900 0.026 0.000 0.990 656 G CA -0.060 45.056 45.100 0.026 0.000 0.627 656 G HN 0.518 nan 8.290 nan 0.000 0.522 657 E N 0.365 120.580 120.200 0.025 0.000 2.366 657 E HA 0.537 4.887 4.350 0.000 0.000 0.266 657 E C 0.420 177.038 176.600 0.030 0.000 1.051 657 E CA -0.309 56.105 56.400 0.023 0.000 0.884 657 E CB 1.047 30.758 29.700 0.018 0.000 1.006 657 E HN 0.357 nan 8.360 nan 0.000 0.417 658 L N 2.430 123.670 121.223 0.028 0.000 2.325 658 L HA 0.562 4.902 4.340 0.000 0.000 0.279 658 L C -0.283 176.608 176.870 0.036 0.000 1.054 658 L CA -0.746 54.116 54.840 0.037 0.000 0.804 658 L CB 1.356 43.432 42.059 0.028 0.000 1.200 658 L HN 0.268 nan 8.230 nan 0.000 0.436 659 V N 3.616 123.560 119.914 0.050 0.000 3.012 659 V HA 0.514 4.634 4.120 0.000 0.000 0.307 659 V C -1.105 175.032 176.094 0.070 0.000 1.166 659 V CA -0.591 61.736 62.300 0.045 0.000 0.974 659 V CB 2.742 34.583 31.823 0.031 0.000 1.040 659 V HN 0.763 nan 8.190 nan 0.000 0.428 660 R N 5.618 126.160 120.500 0.069 0.000 2.343 660 R HA 0.750 5.090 4.340 0.000 0.000 0.320 660 R C -1.188 175.138 176.300 0.044 0.000 0.956 660 R CA -0.489 55.676 56.100 0.108 0.000 0.836 660 R CB 1.653 32.047 30.300 0.157 0.000 1.151 660 R HN 0.609 nan 8.270 nan 0.000 0.450 661 L N 0.889 122.122 121.223 0.015 0.000 2.301 661 L HA 0.547 4.887 4.340 0.000 0.000 0.264 661 L C 0.064 176.876 176.870 -0.098 0.000 1.016 661 L CA -1.087 53.727 54.840 -0.043 0.000 0.821 661 L CB 2.295 44.319 42.059 -0.059 0.000 1.346 661 L HN 0.474 nan 8.230 nan 0.000 0.429 662 T N 1.546 116.035 114.554 -0.109 0.000 2.771 662 T HA 0.235 4.585 4.350 0.000 0.000 0.291 662 T C 0.514 175.131 174.700 -0.139 0.000 0.954 662 T CA -0.204 61.812 62.100 -0.140 0.000 1.045 662 T CB 1.522 70.320 68.868 -0.117 0.000 0.917 662 T HN 0.362 nan 8.240 nan 0.000 0.484 663 L N 3.613 124.741 121.223 -0.158 0.000 2.269 663 L HA 0.650 4.990 4.340 0.000 0.000 0.200 663 L C 0.658 177.467 176.870 -0.102 0.000 1.069 663 L CA 0.916 55.674 54.840 -0.137 0.000 0.804 663 L CB -0.080 41.907 42.059 -0.120 0.000 0.987 663 L HN 0.709 nan 8.230 nan 0.000 0.468 664 A N -1.499 121.259 122.820 -0.103 0.000 2.520 664 A HA 0.719 5.039 4.320 0.000 0.000 0.298 664 A C -0.675 176.863 177.584 -0.078 0.000 1.051 664 A CA 0.183 52.180 52.037 -0.067 0.000 0.690 664 A CB 1.003 19.984 19.000 -0.032 0.000 1.281 664 A HN 0.236 nan 8.150 nan 0.000 0.402 665 T N -0.557 113.964 114.554 -0.055 0.000 2.841 665 T HA 0.709 5.059 4.350 0.000 0.000 0.296 665 T C -0.030 174.654 174.700 -0.026 0.000 1.166 665 T CA -0.751 61.313 62.100 -0.058 0.000 1.007 665 T CB 0.543 69.369 68.868 -0.069 0.000 1.253 665 T HN 0.567 nan 8.240 nan 0.000 0.511 666 L N 0.000 121.209 121.223 -0.023 0.000 2.949 666 L HA 0.000 4.340 4.340 0.000 0.000 0.249 666 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 666 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 666 L HN 0.000 nan 8.230 nan 0.000 0.502