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 2vag_1_A DATA FIRST_RESID 0 DATA SEQUENCE MXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXHL DATA SEQUENCE ICQSGDVLSA RYEIVDTLGE GAFGKVVECI DHKAGGRHVA VKIVKNVDRY DATA SEQUENCE CEAARSEIQV LEHLNTTDPN STFRCVQMLE WFEHHGHICI VFELLGLSTY DATA SEQUENCE DFIKENGFLP FRLDHIRKMA YQICKSVNFL HSNKLTHTDL KPENILFVQS DATA SEQUENCE DYTEAYNXXX KRDERTLINP DIKVVDFGSA TYDDEHHSTL VXXRHYRAPE DATA SEQUENCE VILALGWSQP CDVWSIGCIL IEYYLGFTVF PTHDSKEHLA MMERILGPLP DATA SEQUENCE KHMIQKTRKR KYFHHDRLDW DEHSSAGRYV SRACKPLKEF MLSQDVEHER DATA SEQUENCE LFDLIQKMLE YDPAKRITLR EALKHPFFDL LK 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.276 176.300 -0.040 0.000 1.140 0 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 0 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 149 L N 1.429 122.648 121.223 -0.007 0.000 2.465 149 L HA 0.176 4.600 4.340 0.139 0.000 0.224 149 L C 1.980 178.847 176.870 -0.005 0.000 1.145 149 L CA 2.099 56.931 54.840 -0.014 0.000 0.834 149 L CB -0.137 41.904 42.059 -0.030 0.000 0.944 149 L HN 0.804 nan 8.230 nan 0.000 0.451 150 I N -4.271 116.308 120.570 0.015 0.000 4.225 150 I HA 0.123 4.377 4.170 0.139 0.000 0.327 150 I C 1.037 177.229 176.117 0.125 0.000 1.422 150 I CA -0.325 61.041 61.300 0.110 0.000 1.150 150 I CB 0.305 38.394 38.000 0.148 0.000 1.192 150 I HN 0.155 nan 8.210 nan 0.000 0.440 151 C N -0.658 118.677 119.300 0.059 0.000 3.101 151 C HA 0.471 5.015 4.460 0.139 0.000 0.253 151 C C 0.209 175.225 174.990 0.043 0.000 1.754 151 C CA -0.448 58.598 59.018 0.047 0.000 1.756 151 C CB -0.985 26.767 27.740 0.020 0.000 3.227 151 C HN 0.338 nan 8.230 nan 0.000 0.483 152 Q N 1.720 121.549 119.800 0.049 0.000 2.260 152 Q HA 0.445 4.868 4.340 0.139 0.000 0.242 152 Q C 0.182 176.210 176.000 0.046 0.000 0.932 152 Q CA 0.258 56.086 55.803 0.042 0.000 0.891 152 Q CB 1.427 30.188 28.738 0.039 0.000 1.222 152 Q HN 0.518 nan 8.270 nan 0.000 0.453 153 S N 0.321 116.045 115.700 0.041 0.000 2.549 153 S HA 0.325 4.879 4.470 0.139 0.000 0.286 153 S C 1.179 175.806 174.600 0.045 0.000 1.314 153 S CA 0.763 58.988 58.200 0.042 0.000 1.062 153 S CB 0.241 63.464 63.200 0.038 0.000 0.865 153 S HN 0.846 nan 8.310 nan 0.000 0.498 154 G N 2.992 111.821 108.800 0.049 0.000 2.268 154 G HA2 -0.215 3.829 3.960 0.139 0.000 0.240 154 G HA3 -0.215 3.829 3.960 0.139 0.000 0.240 154 G C -0.286 174.649 174.900 0.059 0.000 1.010 154 G CA -0.072 45.059 45.100 0.051 0.000 0.618 154 G HN 0.653 nan 8.290 nan 0.000 0.516 155 D N 0.741 121.181 120.400 0.067 0.000 2.488 155 D HA 0.405 5.128 4.640 0.139 0.000 0.238 155 D C 0.544 176.891 176.300 0.077 0.000 1.138 155 D CA 0.335 54.387 54.000 0.087 0.000 0.873 155 D CB 1.545 42.407 40.800 0.104 0.000 1.183 155 D HN 0.253 nan 8.370 nan 0.000 0.458 156 V N 3.815 123.779 119.914 0.083 0.000 2.398 156 V HA 0.324 4.528 4.120 0.139 0.000 0.286 156 V C 0.245 176.356 176.094 0.029 0.000 1.026 156 V CA -0.734 61.600 62.300 0.057 0.000 0.868 156 V CB 1.135 32.976 31.823 0.030 0.000 0.982 156 V HN 0.277 nan 8.190 nan 0.000 0.443 157 L N 3.419 124.625 121.223 -0.028 0.000 2.307 157 L HA 0.532 4.955 4.340 0.139 0.000 0.284 157 L C 0.944 177.705 176.870 -0.182 0.000 1.023 157 L CA -0.482 54.260 54.840 -0.162 0.000 0.810 157 L CB 1.535 43.550 42.059 -0.074 0.000 1.231 157 L HN 0.757 nan 8.230 nan 0.000 0.423 158 S N 2.726 118.295 115.700 -0.218 0.000 3.587 158 S HA -0.269 4.285 4.470 0.139 0.000 0.337 158 S C 0.970 175.402 174.600 -0.280 0.000 1.119 158 S CA 1.021 58.989 58.200 -0.387 0.000 0.976 158 S CB -0.758 61.824 63.200 -1.030 0.000 0.922 158 S HN 1.647 nan 8.310 nan 0.000 0.503 159 A N -0.891 121.834 122.820 -0.157 0.000 2.771 159 A HA -0.310 4.093 4.320 0.139 0.000 0.294 159 A C 1.283 178.744 177.584 -0.205 0.000 1.500 159 A CA 2.647 54.600 52.037 -0.141 0.000 0.829 159 A CB -1.786 17.144 19.000 -0.117 0.000 0.998 159 A HN 1.024 nan 8.150 nan 0.000 0.526 160 R N -3.120 117.211 120.500 -0.282 0.000 3.001 160 R HA 0.252 4.676 4.340 0.139 0.000 0.160 160 R C -0.634 175.432 176.300 -0.390 0.000 0.830 160 R CA 0.256 56.090 56.100 -0.443 0.000 1.363 160 R CB 0.636 30.434 30.300 -0.836 0.000 1.669 160 R HN 0.481 nan 8.270 nan 0.000 0.553 161 Y N 2.111 122.379 120.300 -0.054 0.000 2.369 161 Y HA 0.371 5.005 4.550 0.140 0.000 0.337 161 Y C -0.645 175.266 175.900 0.018 0.000 0.961 161 Y CA -0.836 57.252 58.100 -0.020 0.000 1.186 161 Y CB 1.476 39.916 38.460 -0.033 0.000 1.139 161 Y HN 0.035 nan 8.280 nan 0.000 0.494 162 E N 4.493 124.802 120.200 0.182 0.000 2.115 162 E HA 0.338 4.771 4.350 0.139 0.000 0.282 162 E C -0.685 175.954 176.600 0.066 0.000 0.987 162 E CA -0.501 55.983 56.400 0.140 0.000 0.797 162 E CB 0.684 30.532 29.700 0.246 0.000 1.086 162 E HN 0.649 nan 8.360 nan 0.000 0.397 163 I N 5.327 125.934 120.570 0.062 0.000 2.598 163 I HA -0.077 4.177 4.170 0.139 0.000 0.284 163 I C 1.324 177.457 176.117 0.026 0.000 1.140 163 I CA 0.054 61.378 61.300 0.040 0.000 1.420 163 I CB 0.847 38.875 38.000 0.047 0.000 1.387 163 I HN 0.544 nan 8.210 nan 0.000 0.553 164 V N 0.787 120.705 119.914 0.006 0.000 3.635 164 V HA 0.412 4.616 4.120 0.139 0.000 0.266 164 V C 0.030 176.147 176.094 0.039 0.000 1.316 164 V CA 0.370 62.680 62.300 0.017 0.000 1.060 164 V CB 0.503 32.321 31.823 -0.007 0.000 0.820 164 V HN 0.795 nan 8.190 nan 0.000 0.447 165 D N -1.073 119.352 120.400 0.042 0.000 2.720 165 D HA 0.370 5.093 4.640 0.139 0.000 0.239 165 D C -1.120 175.213 176.300 0.054 0.000 1.218 165 D CA -0.044 53.987 54.000 0.052 0.000 0.748 165 D CB 2.020 42.860 40.800 0.067 0.000 1.387 165 D HN 0.079 nan 8.370 nan 0.000 0.438 166 T N 2.426 117.011 114.554 0.052 0.000 2.767 166 T HA 0.347 4.781 4.350 0.139 0.000 0.288 166 T C 1.271 176.009 174.700 0.063 0.000 0.963 166 T CA -0.378 61.754 62.100 0.054 0.000 1.019 166 T CB 0.926 69.818 68.868 0.040 0.000 0.923 166 T HN 0.280 nan 8.240 nan 0.000 0.468 167 L N 2.009 123.279 121.223 0.078 0.000 2.354 167 L HA 0.413 4.837 4.340 0.139 0.000 0.212 167 L C 1.316 178.238 176.870 0.086 0.000 1.091 167 L CA 0.036 54.929 54.840 0.089 0.000 0.828 167 L CB 0.070 42.192 42.059 0.106 0.000 0.973 167 L HN 0.807 nan 8.230 nan 0.000 0.461 168 G N -0.943 107.903 108.800 0.077 0.000 2.368 168 G HA2 0.361 4.404 3.960 0.139 0.000 0.293 168 G HA3 0.361 4.404 3.960 0.139 0.000 0.293 168 G C -1.853 173.054 174.900 0.011 0.000 1.467 168 G CA -0.459 44.676 45.100 0.058 0.000 0.804 168 G HN -0.207 nan 8.290 nan 0.000 0.535 169 E N -1.540 118.622 120.200 -0.063 0.000 2.293 169 E HA 0.843 5.276 4.350 0.139 0.000 0.270 169 E C 0.254 176.652 176.600 -0.336 0.000 0.879 169 E CA -0.249 56.034 56.400 -0.195 0.000 0.756 169 E CB 2.127 31.744 29.700 -0.139 0.000 1.208 169 E HN 1.579 nan 8.360 nan 0.000 0.428 170 G N -0.599 107.779 108.800 -0.704 0.000 2.921 170 G HA2 0.613 4.657 3.960 0.139 0.000 0.291 170 G HA3 0.613 4.657 3.960 0.139 0.000 0.291 170 G C 0.673 175.123 174.900 -0.750 0.000 1.370 170 G CA -0.069 44.575 45.100 -0.760 0.000 0.847 170 G HN 0.696 nan 8.290 nan 0.000 0.532 171 A N -0.719 121.784 122.820 -0.527 0.000 1.972 171 A HA 0.104 4.508 4.320 0.139 0.000 0.219 171 A C 2.024 179.151 177.584 -0.761 0.000 1.169 171 A CA 2.281 54.082 52.037 -0.393 0.000 0.635 171 A CB -0.800 18.153 19.000 -0.078 0.000 0.810 171 A HN 1.093 nan 8.150 nan 0.000 0.446 172 F N -1.897 117.747 119.950 -0.509 0.000 2.558 172 F HA 0.434 5.042 4.527 0.135 0.000 0.298 172 F C 1.138 176.704 175.800 -0.390 0.000 1.119 172 F CA 0.197 57.828 58.000 -0.616 0.000 1.451 172 F CB -0.684 38.207 39.000 -0.182 0.000 1.091 172 F HN 0.462 nan 8.300 nan 0.000 0.563 173 G N -0.108 108.378 108.800 -0.523 0.000 2.249 173 G HA2 0.405 4.449 3.960 0.139 0.000 0.089 173 G HA3 0.405 4.449 3.960 0.139 0.000 0.089 173 G C -0.943 173.770 174.900 -0.312 0.000 1.206 173 G CA -0.082 44.907 45.100 -0.186 0.000 1.190 173 G HN 0.445 nan 8.290 nan 0.000 0.454 174 K N -1.070 119.365 120.400 0.058 0.000 2.508 174 K HA 0.882 5.285 4.320 0.139 0.000 0.260 174 K C -0.998 175.767 176.600 0.274 0.000 0.949 174 K CA -0.041 56.289 56.287 0.073 0.000 0.834 174 K CB 2.023 34.532 32.500 0.014 0.000 1.365 174 K HN 1.618 nan 8.250 nan 0.000 0.437 175 V N 1.950 122.003 119.914 0.232 0.000 2.448 175 V HA 0.720 4.923 4.120 0.139 0.000 0.295 175 V C 0.079 176.251 176.094 0.131 0.000 1.025 175 V CA -0.703 61.725 62.300 0.212 0.000 0.859 175 V CB 1.140 33.105 31.823 0.237 0.000 0.988 175 V HN 0.970 nan 8.190 nan 0.000 0.431 176 V N 1.534 121.511 119.914 0.106 0.000 2.815 176 V HA 0.706 4.909 4.120 0.139 0.000 0.314 176 V C -0.359 175.780 176.094 0.075 0.000 1.064 176 V CA -0.856 61.490 62.300 0.078 0.000 0.952 176 V CB 1.938 33.796 31.823 0.058 0.000 1.020 176 V HN 0.919 nan 8.190 nan 0.000 0.439 177 E N 1.250 121.491 120.200 0.067 0.000 2.227 177 E HA 0.556 4.990 4.350 0.139 0.000 0.282 177 E C -1.311 175.291 176.600 0.003 0.000 1.015 177 E CA -0.428 56.008 56.400 0.059 0.000 0.823 177 E CB 1.328 31.082 29.700 0.090 0.000 1.081 177 E HN 0.935 nan 8.360 nan 0.000 0.396 178 C N 4.573 123.854 119.300 -0.031 0.000 2.802 178 C HA 0.489 5.032 4.460 0.139 0.000 0.307 178 C C -0.132 174.728 174.990 -0.217 0.000 1.222 178 C CA -0.827 58.155 59.018 -0.061 0.000 1.580 178 C CB 0.833 28.613 27.740 0.066 0.000 2.119 178 C HN 0.736 nan 8.230 nan 0.000 0.479 179 I N 2.382 122.769 120.570 -0.307 0.000 2.396 179 I HA 0.130 4.383 4.170 0.139 0.000 0.289 179 I C 0.038 176.011 176.117 -0.241 0.000 1.056 179 I CA 0.541 61.602 61.300 -0.397 0.000 1.365 179 I CB 0.370 38.071 38.000 -0.499 0.000 1.407 179 I HN 0.581 nan 8.210 nan 0.000 0.509 180 D N 6.147 126.477 120.400 -0.117 0.000 2.365 180 D HA 0.072 4.795 4.640 0.139 0.000 0.237 180 D C 0.996 177.173 176.300 -0.205 0.000 1.190 180 D CA -0.005 53.951 54.000 -0.074 0.000 0.867 180 D CB 0.537 41.401 40.800 0.107 0.000 1.050 180 D HN 0.424 nan 8.370 nan 0.000 0.491 181 H N 2.827 121.812 119.070 -0.141 0.000 2.547 181 H HA 0.045 4.685 4.556 0.139 0.000 0.272 181 H C 0.723 175.981 175.328 -0.116 0.000 0.989 181 H CA 0.658 56.640 56.048 -0.109 0.000 1.214 181 H CB 0.775 30.469 29.762 -0.114 0.000 1.389 181 H HN 0.420 nan 8.280 nan 0.000 0.577 182 K N 0.248 120.604 120.400 -0.073 0.000 2.372 182 K HA 0.299 4.702 4.320 0.139 0.000 0.200 182 K C 0.662 177.232 176.600 -0.050 0.000 1.022 182 K CA 0.036 56.278 56.287 -0.076 0.000 1.125 182 K CB 1.104 33.523 32.500 -0.135 0.000 0.855 182 K HN 0.016 nan 8.250 nan 0.000 0.524 183 A N 0.554 123.354 122.820 -0.033 0.000 2.674 183 A HA 0.443 4.847 4.320 0.139 0.000 0.286 183 A C 0.847 178.435 177.584 0.007 0.000 0.980 183 A CA 0.058 52.094 52.037 -0.001 0.000 1.028 183 A CB 0.022 19.039 19.000 0.028 0.000 1.199 183 A HN 0.275 nan 8.150 nan 0.000 0.499 184 G N -1.082 107.719 108.800 0.002 0.000 2.153 184 G HA2 0.120 4.164 3.960 0.139 0.000 0.252 184 G HA3 0.120 4.164 3.960 0.139 0.000 0.252 184 G C 1.520 176.425 174.900 0.009 0.000 0.994 184 G CA 0.891 45.998 45.100 0.011 0.000 0.698 184 G HN 2.275 nan 8.290 nan 0.000 0.521 185 G N -1.056 107.728 108.800 -0.026 0.000 2.141 185 G HA2 -0.210 3.834 3.960 0.139 0.000 0.242 185 G HA3 -0.210 3.834 3.960 0.139 0.000 0.242 185 G C 0.411 175.346 174.900 0.059 0.000 0.982 185 G CA 1.105 46.174 45.100 -0.053 0.000 0.662 185 G HN 1.547 nan 8.290 nan 0.000 0.527 186 R N 0.716 121.255 120.500 0.065 0.000 2.585 186 R HA 0.203 4.626 4.340 0.139 0.000 0.275 186 R C -0.012 176.407 176.300 0.199 0.000 1.018 186 R CA -0.041 56.134 56.100 0.126 0.000 1.072 186 R CB 0.054 30.409 30.300 0.091 0.000 0.953 186 R HN 0.523 nan 8.270 nan 0.000 0.419 187 H N 3.027 122.112 119.070 0.025 0.000 2.548 187 H HA 0.287 4.927 4.556 0.139 0.000 0.331 187 H C -0.047 175.322 175.328 0.068 0.000 1.093 187 H CA -0.589 55.484 56.048 0.042 0.000 1.367 187 H CB 1.511 31.295 29.762 0.037 0.000 1.455 187 H HN 0.458 nan 8.280 nan 0.000 0.519 188 V N 0.014 120.019 119.914 0.151 0.000 3.102 188 V HA 0.825 5.029 4.120 0.139 0.000 0.312 188 V C -0.265 175.891 176.094 0.103 0.000 1.135 188 V CA -1.199 61.176 62.300 0.125 0.000 1.022 188 V CB 1.611 33.492 31.823 0.097 0.000 1.056 188 V HN 0.835 nan 8.190 nan 0.000 0.436 189 A N 1.771 124.672 122.820 0.135 0.000 2.306 189 A HA 0.844 5.247 4.320 0.139 0.000 0.314 189 A C -0.497 177.155 177.584 0.114 0.000 1.164 189 A CA -0.619 51.508 52.037 0.150 0.000 0.822 189 A CB 1.228 20.356 19.000 0.214 0.000 1.130 189 A HN 1.440 nan 8.150 nan 0.000 0.496 190 V N 2.845 122.801 119.914 0.069 0.000 2.407 190 V HA 0.313 4.517 4.120 0.139 0.000 0.291 190 V C 0.102 176.235 176.094 0.064 0.000 1.018 190 V CA -0.720 61.573 62.300 -0.013 0.000 0.842 190 V CB 1.426 33.197 31.823 -0.088 0.000 0.996 190 V HN 0.934 nan 8.190 nan 0.000 0.426 191 K N 5.536 125.975 120.400 0.066 0.000 2.316 191 K HA 0.502 4.905 4.320 0.139 0.000 0.289 191 K C -0.773 175.843 176.600 0.025 0.000 1.070 191 K CA -0.305 56.042 56.287 0.100 0.000 0.928 191 K CB 0.468 33.039 32.500 0.118 0.000 1.039 191 K HN 0.657 nan 8.250 nan 0.000 0.480 192 I N 5.681 126.314 120.570 0.106 0.000 2.307 192 I HA 0.145 4.398 4.170 0.139 0.000 0.289 192 I C -0.454 175.761 176.117 0.164 0.000 1.021 192 I CA -1.053 60.294 61.300 0.078 0.000 1.224 192 I CB 1.534 39.561 38.000 0.045 0.000 1.376 192 I HN 0.288 nan 8.210 nan 0.000 0.470 193 V N 6.801 126.816 119.914 0.168 0.000 2.509 193 V HA 0.199 4.402 4.120 0.139 0.000 0.284 193 V C 0.550 176.837 176.094 0.321 0.000 1.047 193 V CA -0.982 61.456 62.300 0.231 0.000 0.952 193 V CB 1.255 33.169 31.823 0.152 0.000 0.988 193 V HN 0.648 nan 8.190 nan 0.000 0.469 194 K N 2.899 123.445 120.400 0.243 0.000 2.524 194 K HA -0.054 4.349 4.320 0.139 0.000 0.279 194 K C 0.479 177.236 176.600 0.261 0.000 0.993 194 K CA 0.080 56.531 56.287 0.272 0.000 1.030 194 K CB 0.097 32.673 32.500 0.126 0.000 0.891 194 K HN 0.590 nan 8.250 nan 0.000 0.488 195 N N 3.526 122.310 118.700 0.140 0.000 3.050 195 N HA 0.061 4.884 4.740 0.139 0.000 0.289 195 N C -1.665 173.869 175.510 0.040 0.000 1.209 195 N CA -0.061 52.939 53.050 -0.084 0.000 1.154 195 N CB 0.011 38.230 38.487 -0.447 0.000 1.444 195 N HN 0.198 nan 8.380 nan 0.000 0.529 196 V N 2.059 122.047 119.914 0.123 0.000 2.668 196 V HA 0.098 4.302 4.120 0.139 0.000 0.304 196 V C 0.974 177.120 176.094 0.086 0.000 1.071 196 V CA -0.912 61.468 62.300 0.134 0.000 0.894 196 V CB 1.806 33.797 31.823 0.279 0.000 1.008 196 V HN 0.328 nan 8.190 nan 0.000 0.425 197 D N 3.560 123.971 120.400 0.019 0.000 2.230 197 D HA -0.269 4.454 4.640 0.139 0.000 0.189 197 D C 2.007 178.277 176.300 -0.049 0.000 1.006 197 D CA 2.529 56.520 54.000 -0.015 0.000 0.853 197 D CB 0.181 40.965 40.800 -0.028 0.000 0.959 197 D HN 0.665 nan 8.370 nan 0.000 0.449 198 R N -1.258 119.158 120.500 -0.140 0.000 2.134 198 R HA -0.247 4.177 4.340 0.139 0.000 0.248 198 R C 2.535 178.693 176.300 -0.237 0.000 1.143 198 R CA 1.989 57.922 56.100 -0.279 0.000 0.957 198 R CB -0.532 29.435 30.300 -0.555 0.000 0.867 198 R HN 0.325 nan 8.270 nan 0.000 0.441 199 Y N -0.677 119.649 120.300 0.043 0.000 2.314 199 Y HA -0.032 4.608 4.550 0.150 0.000 0.294 199 Y C 2.588 178.510 175.900 0.036 0.000 1.119 199 Y CA 0.457 58.595 58.100 0.064 0.000 1.179 199 Y CB -0.527 37.996 38.460 0.106 0.000 1.025 199 Y HN 0.156 nan 8.280 nan 0.000 0.541 200 C N -0.054 119.334 119.300 0.147 0.000 2.429 200 C HA -0.193 4.351 4.460 0.139 0.000 0.277 200 C C 2.707 177.701 174.990 0.008 0.000 1.262 200 C CA 1.404 60.457 59.018 0.058 0.000 1.733 200 C CB -0.867 26.889 27.740 0.027 0.000 2.010 200 C HN 0.608 nan 8.230 nan 0.000 0.483 201 E N 1.182 121.384 120.200 0.003 0.000 2.049 201 E HA -0.243 4.191 4.350 0.139 0.000 0.198 201 E C 2.197 178.791 176.600 -0.009 0.000 1.007 201 E CA 1.618 58.009 56.400 -0.015 0.000 0.809 201 E CB -0.234 29.453 29.700 -0.020 0.000 0.749 201 E HN 0.574 nan 8.360 nan 0.000 0.450 202 A N 1.016 123.847 122.820 0.019 0.000 1.933 202 A HA -0.112 4.292 4.320 0.139 0.000 0.218 202 A C 2.378 179.965 177.584 0.005 0.000 1.175 202 A CA 1.928 53.984 52.037 0.031 0.000 0.628 202 A CB -0.764 18.290 19.000 0.089 0.000 0.814 202 A HN 0.449 nan 8.150 nan 0.000 0.444 203 A N -0.421 122.396 122.820 -0.004 0.000 1.898 203 A HA -0.118 4.285 4.320 0.139 0.000 0.216 203 A C 2.199 179.694 177.584 -0.149 0.000 1.181 203 A CA 1.309 53.305 52.037 -0.068 0.000 0.620 203 A CB -0.414 18.549 19.000 -0.062 0.000 0.819 203 A HN 0.402 nan 8.150 nan 0.000 0.442 204 R N -0.157 120.247 120.500 -0.161 0.000 2.081 204 R HA -0.097 4.327 4.340 0.139 0.000 0.235 204 R C 2.515 178.730 176.300 -0.143 0.000 1.131 204 R CA 1.479 57.446 56.100 -0.223 0.000 0.960 204 R CB -1.316 28.884 30.300 -0.167 0.000 0.856 204 R HN 0.558 nan 8.270 nan 0.000 0.436 205 S N 0.837 116.497 115.700 -0.066 0.000 2.368 205 S HA -0.186 4.367 4.470 0.139 0.000 0.225 205 S C 1.927 176.529 174.600 0.004 0.000 1.030 205 S CA 1.604 59.799 58.200 -0.009 0.000 0.999 205 S CB -0.016 63.194 63.200 0.016 0.000 0.844 205 S HN 0.468 nan 8.310 nan 0.000 0.459 206 E N 0.230 120.425 120.200 -0.008 0.000 2.077 206 E HA -0.117 4.317 4.350 0.139 0.000 0.193 206 E C 1.999 178.606 176.600 0.011 0.000 0.989 206 E CA 1.357 57.782 56.400 0.041 0.000 0.800 206 E CB -0.275 29.459 29.700 0.056 0.000 0.746 206 E HN 0.643 nan 8.360 nan 0.000 0.452 207 I N 0.815 121.331 120.570 -0.090 0.000 2.208 207 I HA -0.338 3.915 4.170 0.139 0.000 0.245 207 I C 2.791 178.880 176.117 -0.046 0.000 1.097 207 I CA 1.390 62.607 61.300 -0.139 0.000 1.363 207 I CB -0.376 37.361 38.000 -0.438 0.000 1.051 207 I HN 0.125 nan 8.210 nan 0.000 0.413 208 Q N -0.179 119.604 119.800 -0.028 0.000 2.079 208 Q HA -0.134 4.290 4.340 0.139 0.000 0.200 208 Q C 2.382 178.459 176.000 0.129 0.000 0.974 208 Q CA 1.556 57.389 55.803 0.048 0.000 0.840 208 Q CB -0.931 27.836 28.738 0.048 0.000 0.898 208 Q HN 0.546 nan 8.270 nan 0.000 0.430 209 V N 0.960 120.950 119.914 0.126 0.000 2.233 209 V HA -0.257 3.947 4.120 0.139 0.000 0.247 209 V C 2.293 178.395 176.094 0.014 0.000 1.050 209 V CA 2.131 64.502 62.300 0.118 0.000 1.010 209 V CB -0.711 31.110 31.823 -0.004 0.000 0.637 209 V HN 0.420 nan 8.190 nan 0.000 0.444 210 L N -0.169 121.028 121.223 -0.042 0.000 2.131 210 L HA -0.183 4.240 4.340 0.139 0.000 0.210 210 L C 2.735 179.619 176.870 0.023 0.000 1.092 210 L CA 1.536 56.337 54.840 -0.064 0.000 0.759 210 L CB -0.717 41.357 42.059 0.024 0.000 0.903 210 L HN 0.337 nan 8.230 nan 0.000 0.435 211 E N -1.466 118.780 120.200 0.077 0.000 2.077 211 E HA -0.266 4.168 4.350 0.139 0.000 0.193 211 E C 1.953 178.638 176.600 0.141 0.000 0.989 211 E CA 1.228 57.694 56.400 0.110 0.000 0.800 211 E CB -0.635 29.139 29.700 0.123 0.000 0.746 211 E HN 0.692 nan 8.360 nan 0.000 0.452 212 H N 0.025 119.128 119.070 0.055 0.000 2.299 212 H HA 0.011 4.650 4.556 0.138 0.000 0.302 212 H C 2.356 177.724 175.328 0.067 0.000 1.078 212 H CA 1.502 57.589 56.048 0.065 0.000 1.323 212 H CB -0.164 29.663 29.762 0.108 0.000 1.381 212 H HN 0.203 nan 8.280 nan 0.000 0.498 213 L N 0.598 121.709 121.223 -0.187 0.000 2.046 213 L HA -0.199 4.224 4.340 0.139 0.000 0.208 213 L C 2.157 179.041 176.870 0.024 0.000 1.077 213 L CA 1.619 56.362 54.840 -0.162 0.000 0.747 213 L CB -0.520 41.435 42.059 -0.173 0.000 0.896 213 L HN 0.436 nan 8.230 nan 0.000 0.432 214 N N -1.229 117.486 118.700 0.024 0.000 2.331 214 N HA -0.121 4.703 4.740 0.139 0.000 0.180 214 N C 1.589 177.138 175.510 0.066 0.000 1.019 214 N CA 1.310 54.392 53.050 0.053 0.000 0.881 214 N CB 0.025 38.547 38.487 0.058 0.000 0.972 214 N HN 0.263 nan 8.380 nan 0.000 0.435 215 T N -0.126 114.474 114.554 0.077 0.000 2.857 215 T HA -0.056 4.377 4.350 0.139 0.000 0.266 215 T C 1.975 176.734 174.700 0.098 0.000 1.048 215 T CA 1.083 63.236 62.100 0.088 0.000 1.139 215 T CB -0.262 68.671 68.868 0.109 0.000 0.874 215 T HN 0.230 nan 8.240 nan 0.000 0.455 216 T N 1.109 115.725 114.554 0.103 0.000 2.867 216 T HA -0.056 4.377 4.350 0.139 0.000 0.268 216 T C 0.895 175.708 174.700 0.187 0.000 1.057 216 T CA 1.109 63.295 62.100 0.144 0.000 1.136 216 T CB -0.102 68.821 68.868 0.092 0.000 0.874 216 T HN 0.262 nan 8.240 nan 0.000 0.466 217 D N 0.792 121.283 120.400 0.152 0.000 2.613 217 D HA 0.219 4.942 4.640 0.139 0.000 0.312 217 D C -1.790 174.523 176.300 0.021 0.000 1.202 217 D CA -2.196 51.840 54.000 0.061 0.000 0.825 217 D CB 0.976 41.716 40.800 -0.101 0.000 1.113 217 D HN 0.040 nan 8.370 nan 0.000 0.502 218 P HA -0.072 nan 4.420 nan 0.000 0.222 218 P C 0.556 177.857 177.300 0.000 0.000 1.147 218 P CA 0.604 63.718 63.100 0.024 0.000 0.790 218 P CB 0.433 32.152 31.700 0.031 0.000 0.780 219 N N -0.548 118.137 118.700 -0.024 0.000 2.398 219 N HA -0.015 4.808 4.740 0.139 0.000 0.188 219 N C 0.591 176.056 175.510 -0.074 0.000 1.122 219 N CA 0.229 53.250 53.050 -0.047 0.000 0.866 219 N CB -0.549 37.899 38.487 -0.065 0.000 0.970 219 N HN -0.021 nan 8.380 nan 0.000 0.462 220 S N -0.082 115.573 115.700 -0.074 0.000 3.420 220 S HA -0.214 4.339 4.470 0.139 0.000 0.367 220 S C 1.194 175.689 174.600 -0.175 0.000 1.063 220 S CA 0.893 59.035 58.200 -0.095 0.000 1.073 220 S CB -1.517 61.659 63.200 -0.041 0.000 0.905 220 S HN 0.471 nan 8.310 nan 0.000 0.485 221 T N 0.015 114.408 114.554 -0.270 0.000 2.778 221 T HA -0.140 4.293 4.350 0.139 0.000 0.269 221 T C 0.893 175.201 174.700 -0.654 0.000 1.050 221 T CA 1.892 63.708 62.100 -0.473 0.000 1.137 221 T CB -0.288 68.211 68.868 -0.615 0.000 0.860 221 T HN 0.609 nan 8.240 nan 0.000 0.468 222 F N 0.500 120.226 119.950 -0.373 0.000 2.641 222 F HA 0.412 5.023 4.527 0.141 0.000 0.302 222 F C 0.957 176.625 175.800 -0.220 0.000 1.098 222 F CA -0.646 57.121 58.000 -0.389 0.000 1.318 222 F CB -0.123 38.402 39.000 -0.791 0.000 1.035 222 F HN -0.115 nan 8.300 nan 0.000 0.551 223 R N -1.165 119.309 120.500 -0.044 0.000 3.531 223 R HA -0.188 4.235 4.340 0.139 0.000 0.280 223 R C -0.702 175.647 176.300 0.083 0.000 1.130 223 R CA 0.291 56.395 56.100 0.007 0.000 0.757 223 R CB -2.772 27.524 30.300 -0.006 0.000 1.218 223 R HN 0.239 nan 8.270 nan 0.000 0.454 224 C N 0.143 119.512 119.300 0.116 0.000 2.401 224 C HA 0.399 4.942 4.460 0.139 0.000 0.365 224 C C 1.585 176.662 174.990 0.145 0.000 1.250 224 C CA -0.769 58.376 59.018 0.212 0.000 2.131 224 C CB 1.328 29.175 27.740 0.179 0.000 2.445 224 C HN 0.362 nan 8.230 nan 0.000 0.550 225 V N 4.065 124.097 119.914 0.196 0.000 2.814 225 V HA 0.024 4.227 4.120 0.139 0.000 0.307 225 V C 0.200 176.393 176.094 0.164 0.000 1.089 225 V CA 0.836 63.207 62.300 0.119 0.000 1.212 225 V CB 0.641 32.452 31.823 -0.021 0.000 0.912 225 V HN 0.894 nan 8.190 nan 0.000 0.497 226 Q N 6.431 126.344 119.800 0.189 0.000 2.340 226 Q HA 0.365 4.789 4.340 0.139 0.000 0.259 226 Q C -0.242 175.946 176.000 0.315 0.000 0.964 226 Q CA -0.283 55.634 55.803 0.191 0.000 0.900 226 Q CB 1.763 30.576 28.738 0.125 0.000 1.228 226 Q HN 0.842 nan 8.270 nan 0.000 0.449 227 M N 3.973 123.733 119.600 0.266 0.000 2.211 227 M HA 0.153 4.717 4.480 0.139 0.000 0.356 227 M C -0.417 175.923 176.300 0.067 0.000 1.216 227 M CA 0.080 55.447 55.300 0.112 0.000 1.134 227 M CB 0.599 33.219 32.600 0.032 0.000 1.564 227 M HN 0.738 nan 8.290 nan 0.000 0.463 228 L N 2.764 123.998 121.223 0.019 0.000 2.286 228 L HA 0.264 4.688 4.340 0.139 0.000 0.203 228 L C 0.474 177.380 176.870 0.061 0.000 1.068 228 L CA 0.432 55.306 54.840 0.056 0.000 0.811 228 L CB -0.008 42.094 42.059 0.072 0.000 0.989 228 L HN 0.831 nan 8.230 nan 0.000 0.467 229 E N -1.337 118.890 120.200 0.047 0.000 2.402 229 E HA 0.235 4.669 4.350 0.139 0.000 0.270 229 E C -1.778 174.893 176.600 0.119 0.000 1.131 229 E CA -1.029 55.415 56.400 0.074 0.000 0.884 229 E CB 0.893 30.628 29.700 0.057 0.000 1.564 229 E HN 0.073 nan 8.360 nan 0.000 0.456 230 W N 0.306 121.623 121.300 0.029 0.000 3.062 230 W HA 0.785 5.531 4.660 0.145 0.000 0.336 230 W C -1.844 174.755 176.519 0.133 0.000 1.224 230 W CA -1.189 56.120 57.345 -0.060 0.000 1.159 230 W CB 0.718 30.091 29.460 -0.145 0.000 1.454 230 W HN 0.766 nan 8.180 nan 0.000 0.569 231 F N -1.020 119.050 119.950 0.200 0.000 2.877 231 F HA 0.687 5.299 4.527 0.142 0.000 0.319 231 F C -1.497 174.484 175.800 0.302 0.000 1.174 231 F CA -1.552 56.464 58.000 0.027 0.000 0.903 231 F CB 1.224 40.213 39.000 -0.017 0.000 1.357 231 F HN 0.308 nan 8.300 nan 0.000 0.472 232 E N -0.517 119.936 120.200 0.423 0.000 2.212 232 E HA 0.445 4.879 4.350 0.139 0.000 0.268 232 E C -1.910 174.962 176.600 0.454 0.000 0.902 232 E CA -0.971 55.631 56.400 0.337 0.000 0.779 232 E CB 2.251 32.114 29.700 0.272 0.000 1.172 232 E HN 0.685 nan 8.360 nan 0.000 0.409 233 H N 1.749 120.977 119.070 0.263 0.000 3.108 233 H HA 0.184 4.824 4.556 0.139 0.000 0.329 233 H C -0.849 174.632 175.328 0.255 0.000 0.978 233 H CA -0.393 55.791 56.048 0.226 0.000 1.413 233 H CB 0.069 30.047 29.762 0.359 0.000 1.670 233 H HN 0.618 nan 8.280 nan 0.000 0.512 234 H N 3.736 122.738 119.070 -0.113 0.000 2.776 234 H HA -0.208 4.431 4.556 0.139 0.000 0.300 234 H C 1.417 176.797 175.328 0.088 0.000 1.161 234 H CA 1.783 57.814 56.048 -0.029 0.000 1.147 234 H CB -1.350 28.371 29.762 -0.068 0.000 1.366 234 H HN 1.156 nan 8.280 nan 0.000 0.397 235 G N -0.662 108.217 108.800 0.131 0.000 2.176 235 G HA2 -0.270 3.774 3.960 0.139 0.000 0.253 235 G HA3 -0.270 3.774 3.960 0.139 0.000 0.253 235 G C -0.016 174.872 174.900 -0.021 0.000 0.979 235 G CA 0.393 45.516 45.100 0.038 0.000 0.641 235 G HN 0.703 nan 8.290 nan 0.000 0.530 236 H N -0.022 119.131 119.070 0.139 0.000 2.467 236 H HA 0.454 5.093 4.556 0.139 0.000 0.326 236 H C 0.728 176.114 175.328 0.096 0.000 1.094 236 H CA -0.516 55.607 56.048 0.125 0.000 1.253 236 H CB 1.223 31.077 29.762 0.154 0.000 1.439 236 H HN 0.195 nan 8.280 nan 0.000 0.479 237 I N 2.985 123.647 120.570 0.152 0.000 2.556 237 I HA -0.045 4.209 4.170 0.139 0.000 0.284 237 I C 0.150 176.243 176.117 -0.040 0.000 1.114 237 I CA 0.322 61.655 61.300 0.056 0.000 1.418 237 I CB 0.244 38.236 38.000 -0.014 0.000 1.394 237 I HN 0.359 nan 8.210 nan 0.000 0.552 238 C N 7.500 126.653 119.300 -0.246 0.000 2.396 238 C HA 0.576 5.119 4.460 0.139 0.000 0.321 238 C C 0.036 174.740 174.990 -0.477 0.000 1.233 238 C CA -0.718 58.007 59.018 -0.487 0.000 1.440 238 C CB 0.393 27.483 27.740 -1.083 0.000 2.110 238 C HN 0.532 nan 8.230 nan 0.000 0.473 239 I N 3.380 123.744 120.570 -0.344 0.000 2.378 239 I HA 0.414 4.668 4.170 0.139 0.000 0.291 239 I C -0.351 175.426 176.117 -0.566 0.000 0.992 239 I CA -0.473 60.582 61.300 -0.408 0.000 1.154 239 I CB 1.333 39.047 38.000 -0.476 0.000 1.315 239 I HN 0.279 nan 8.210 nan 0.000 0.448 240 V N 6.583 126.209 119.914 -0.480 0.000 2.432 240 V HA 0.381 4.584 4.120 0.139 0.000 0.275 240 V C -0.379 175.443 176.094 -0.454 0.000 1.043 240 V CA -0.282 61.783 62.300 -0.392 0.000 0.925 240 V CB 0.644 32.312 31.823 -0.259 0.000 0.985 240 V HN 0.365 nan 8.190 nan 0.000 0.466 241 F N 1.998 121.948 119.950 0.000 0.000 2.546 241 F HA 0.453 5.062 4.527 0.137 0.000 0.320 241 F C 0.640 176.467 175.800 0.045 0.000 1.076 241 F CA -1.302 56.718 58.000 0.033 0.000 0.928 241 F CB 1.350 40.372 39.000 0.037 0.000 1.189 241 F HN 0.676 nan 8.300 nan 0.000 0.465 242 E N 1.651 122.014 120.200 0.273 0.000 2.481 242 E HA 0.080 4.513 4.350 0.139 0.000 0.263 242 E C -0.723 175.984 176.600 0.178 0.000 0.992 242 E CA -0.561 55.948 56.400 0.180 0.000 0.938 242 E CB 0.669 30.453 29.700 0.140 0.000 0.933 242 E HN 0.482 nan 8.360 nan 0.000 0.453 243 L N 4.247 125.558 121.223 0.145 0.000 2.410 243 L HA 0.222 4.646 4.340 0.139 0.000 0.273 243 L C -0.893 176.039 176.870 0.104 0.000 1.144 243 L CA 0.476 55.396 54.840 0.134 0.000 0.863 243 L CB 0.174 42.316 42.059 0.139 0.000 1.140 243 L HN 0.616 nan 8.230 nan 0.000 0.463 244 L N 3.754 125.033 121.223 0.093 0.000 2.271 244 L HA 0.745 5.169 4.340 0.139 0.000 0.265 244 L C 0.846 177.779 176.870 0.104 0.000 1.013 244 L CA -0.722 54.168 54.840 0.083 0.000 0.820 244 L CB 1.510 43.600 42.059 0.052 0.000 1.352 244 L HN 0.702 nan 8.230 nan 0.000 0.443 245 G N -0.331 108.546 108.800 0.129 0.000 2.509 245 G HA2 0.407 4.451 3.960 0.139 0.000 0.269 245 G HA3 0.407 4.451 3.960 0.139 0.000 0.269 245 G C -0.597 174.422 174.900 0.200 0.000 1.416 245 G CA -0.739 44.464 45.100 0.171 0.000 1.052 245 G HN 0.417 nan 8.290 nan 0.000 0.542 246 L N 0.697 122.084 121.223 0.273 0.000 2.485 246 L HA 0.220 4.644 4.340 0.139 0.000 0.275 246 L C 1.424 178.476 176.870 0.303 0.000 1.207 246 L CA -0.421 54.595 54.840 0.293 0.000 0.855 246 L CB 0.862 43.145 42.059 0.374 0.000 1.114 246 L HN 0.688 nan 8.230 nan 0.000 0.485 247 S N 1.028 116.859 115.700 0.219 0.000 2.576 247 S HA -0.016 4.537 4.470 0.139 0.000 0.272 247 S C 1.304 176.036 174.600 0.221 0.000 1.352 247 S CA -0.080 58.213 58.200 0.155 0.000 1.021 247 S CB 1.221 64.527 63.200 0.178 0.000 0.887 247 S HN 0.822 nan 8.310 nan 0.000 0.542 248 T N -0.753 113.842 114.554 0.069 0.000 2.833 248 T HA -0.198 4.236 4.350 0.139 0.000 0.269 248 T C 1.492 176.473 174.700 0.467 0.000 1.054 248 T CA 1.420 63.640 62.100 0.201 0.000 1.135 248 T CB -0.897 67.960 68.868 -0.020 0.000 0.869 248 T HN 0.769 nan 8.240 nan 0.000 0.466 249 Y N 2.675 123.141 120.300 0.276 0.000 2.114 249 Y HA -0.103 4.533 4.550 0.142 0.000 0.284 249 Y C 2.073 178.107 175.900 0.223 0.000 1.143 249 Y CA 1.788 60.034 58.100 0.244 0.000 1.135 249 Y CB -0.673 37.863 38.460 0.126 0.000 0.980 249 Y HN 0.145 nan 8.280 nan 0.000 0.499 250 D N -0.319 120.134 120.400 0.089 0.000 2.144 250 D HA -0.225 4.499 4.640 0.139 0.000 0.199 250 D C 2.082 178.367 176.300 -0.026 0.000 0.984 250 D CA 1.543 55.521 54.000 -0.036 0.000 0.834 250 D CB -0.613 40.263 40.800 0.127 0.000 0.955 250 D HN 0.437 nan 8.370 nan 0.000 0.465 251 F N 1.392 121.382 119.950 0.065 0.000 2.102 251 F HA -0.133 4.477 4.527 0.138 0.000 0.298 251 F C 2.323 178.052 175.800 -0.117 0.000 1.105 251 F CA 1.047 59.086 58.000 0.066 0.000 1.239 251 F CB -0.123 39.107 39.000 0.383 0.000 0.991 251 F HN -0.164 nan 8.300 nan 0.000 0.474 252 I N -0.076 120.566 120.570 0.121 0.000 2.264 252 I HA -0.349 3.905 4.170 0.139 0.000 0.248 252 I C 2.623 178.557 176.117 -0.306 0.000 1.111 252 I CA 1.559 62.800 61.300 -0.097 0.000 1.382 252 I CB -0.663 37.357 38.000 0.032 0.000 1.060 252 I HN 0.019 nan 8.210 nan 0.000 0.418 253 K N 1.041 121.195 120.400 -0.410 0.000 2.002 253 K HA -0.169 4.234 4.320 0.139 0.000 0.209 253 K C 1.699 177.900 176.600 -0.665 0.000 1.048 253 K CA 1.777 57.639 56.287 -0.708 0.000 0.930 253 K CB -0.508 31.662 32.500 -0.550 0.000 0.714 253 K HN 0.523 nan 8.250 nan 0.000 0.438 254 E N -0.175 119.721 120.200 -0.506 0.000 2.516 254 E HA -0.018 4.415 4.350 0.139 0.000 0.199 254 E C 0.911 177.177 176.600 -0.557 0.000 1.069 254 E CA 0.517 56.627 56.400 -0.483 0.000 0.876 254 E CB -0.075 29.360 29.700 -0.441 0.000 0.843 254 E HN 0.307 nan 8.360 nan 0.000 0.530 255 N N 0.031 118.385 118.700 -0.577 0.000 2.275 255 N HA 0.058 4.881 4.740 0.139 0.000 0.236 255 N C 0.206 175.500 175.510 -0.359 0.000 1.154 255 N CA 0.402 53.163 53.050 -0.481 0.000 0.866 255 N CB 0.615 38.822 38.487 -0.466 0.000 1.093 255 N HN 0.115 nan 8.380 nan 0.000 0.515 256 G N 0.836 109.374 108.800 -0.437 0.000 2.305 256 G HA2 -0.313 3.730 3.960 0.139 0.000 0.287 256 G HA3 -0.313 3.730 3.960 0.139 0.000 0.287 256 G C 0.265 175.020 174.900 -0.241 0.000 1.036 256 G CA 0.227 45.099 45.100 -0.381 0.000 0.887 256 G HN 0.495 nan 8.290 nan 0.000 0.505 257 F N -3.391 116.504 119.950 -0.091 0.000 3.084 257 F HA -0.229 4.382 4.527 0.139 0.000 0.286 257 F C 1.303 177.085 175.800 -0.031 0.000 0.855 257 F CA 0.545 58.524 58.000 -0.035 0.000 1.091 257 F CB -1.640 37.387 39.000 0.045 0.000 1.177 257 F HN 0.374 nan 8.300 nan 0.000 0.542 258 L N 2.653 123.874 121.223 -0.002 0.000 2.397 258 L HA 0.315 4.738 4.340 0.139 0.000 0.271 258 L C -1.403 175.399 176.870 -0.113 0.000 1.148 258 L CA -1.830 52.988 54.840 -0.037 0.000 0.825 258 L CB 0.555 42.564 42.059 -0.084 0.000 1.117 258 L HN -0.242 nan 8.230 nan 0.000 0.456 259 P HA 0.119 nan 4.420 nan 0.000 0.274 259 P C -0.829 176.365 177.300 -0.176 0.000 1.246 259 P CA -0.308 62.710 63.100 -0.136 0.000 0.795 259 P CB 0.504 32.147 31.700 -0.095 0.000 1.006 260 F N -0.253 119.736 119.950 0.065 0.000 2.410 260 F HA 0.310 4.920 4.527 0.138 0.000 0.334 260 F C 1.923 177.739 175.800 0.028 0.000 1.134 260 F CA -0.176 57.857 58.000 0.054 0.000 1.227 260 F CB 0.209 39.226 39.000 0.029 0.000 1.194 260 F HN 0.165 nan 8.300 nan 0.000 0.571 261 R N 1.529 122.154 120.500 0.208 0.000 2.623 261 R HA 0.048 4.472 4.340 0.139 0.000 0.271 261 R C 1.246 177.604 176.300 0.096 0.000 1.043 261 R CA -0.374 55.758 56.100 0.053 0.000 1.083 261 R CB 0.325 30.551 30.300 -0.123 0.000 0.974 261 R HN 0.706 nan 8.270 nan 0.000 0.436 262 L N 3.343 124.613 121.223 0.079 0.000 2.079 262 L HA -0.214 4.210 4.340 0.139 0.000 0.210 262 L C 1.154 178.106 176.870 0.137 0.000 1.081 262 L CA 1.975 56.896 54.840 0.136 0.000 0.752 262 L CB -0.379 41.709 42.059 0.048 0.000 0.896 262 L HN 0.717 nan 8.230 nan 0.000 0.433 263 D N -1.579 118.842 120.400 0.035 0.000 2.144 263 D HA -0.178 4.545 4.640 0.139 0.000 0.199 263 D C 2.040 178.406 176.300 0.110 0.000 0.984 263 D CA 1.466 55.475 54.000 0.016 0.000 0.834 263 D CB -0.145 40.628 40.800 -0.046 0.000 0.955 263 D HN 0.589 nan 8.370 nan 0.000 0.465 264 H N -0.187 118.906 119.070 0.039 0.000 2.395 264 H HA 0.074 4.714 4.556 0.139 0.000 0.299 264 H C 2.281 177.605 175.328 -0.007 0.000 1.070 264 H CA 0.225 56.266 56.048 -0.011 0.000 1.356 264 H CB 0.305 30.040 29.762 -0.045 0.000 1.401 264 H HN 0.075 nan 8.280 nan 0.000 0.524 265 I N 0.657 121.361 120.570 0.223 0.000 2.208 265 I HA -0.301 3.953 4.170 0.139 0.000 0.245 265 I C 2.730 179.061 176.117 0.356 0.000 1.097 265 I CA 1.167 62.631 61.300 0.273 0.000 1.363 265 I CB -0.261 37.965 38.000 0.377 0.000 1.051 265 I HN 0.222 nan 8.210 nan 0.000 0.413 266 R N 1.454 122.138 120.500 0.308 0.000 2.073 266 R HA -0.200 4.224 4.340 0.139 0.000 0.234 266 R C 2.312 178.752 176.300 0.233 0.000 1.134 266 R CA 1.670 57.841 56.100 0.118 0.000 0.952 266 R CB -0.050 30.029 30.300 -0.368 0.000 0.850 266 R HN 0.271 nan 8.270 nan 0.000 0.433 267 K N -0.167 120.313 120.400 0.132 0.000 2.057 267 K HA -0.136 4.268 4.320 0.139 0.000 0.207 267 K C 2.187 178.863 176.600 0.126 0.000 1.049 267 K CA 2.012 58.361 56.287 0.103 0.000 0.931 267 K CB -0.091 32.438 32.500 0.048 0.000 0.714 267 K HN 0.225 nan 8.250 nan 0.000 0.440 268 M N 0.073 119.731 119.600 0.097 0.000 2.156 268 M HA -0.099 4.464 4.480 0.139 0.000 0.264 268 M C 2.389 178.779 176.300 0.150 0.000 1.067 268 M CA 1.447 56.775 55.300 0.047 0.000 1.131 268 M CB -0.235 32.306 32.600 -0.097 0.000 1.368 268 M HN 0.187 nan 8.290 nan 0.000 0.416 269 A N -0.424 122.570 122.820 0.290 0.000 1.902 269 A HA -0.223 4.181 4.320 0.139 0.000 0.217 269 A C 2.035 179.772 177.584 0.254 0.000 1.181 269 A CA 1.535 53.789 52.037 0.362 0.000 0.623 269 A CB -1.095 18.266 19.000 0.601 0.000 0.818 269 A HN 0.550 nan 8.150 nan 0.000 0.443 270 Y N 0.527 120.849 120.300 0.037 0.000 2.145 270 Y HA -0.237 4.398 4.550 0.140 0.000 0.286 270 Y C 2.606 178.373 175.900 -0.222 0.000 1.145 270 Y CA 2.268 60.106 58.100 -0.437 0.000 1.148 270 Y CB -0.400 37.792 38.460 -0.447 0.000 0.981 270 Y HN 0.449 nan 8.280 nan 0.000 0.507 271 Q N -0.307 119.469 119.800 -0.039 0.000 2.084 271 Q HA -0.177 4.246 4.340 0.139 0.000 0.202 271 Q C 2.328 178.272 176.000 -0.092 0.000 0.978 271 Q CA 2.055 57.811 55.803 -0.079 0.000 0.844 271 Q CB -0.214 28.516 28.738 -0.013 0.000 0.898 271 Q HN 0.539 nan 8.270 nan 0.000 0.426 272 I N 0.044 120.581 120.570 -0.054 0.000 2.226 272 I HA -0.332 3.921 4.170 0.139 0.000 0.245 272 I C 2.399 178.458 176.117 -0.096 0.000 1.100 272 I CA 0.725 61.992 61.300 -0.055 0.000 1.374 272 I CB -0.331 37.656 38.000 -0.022 0.000 1.057 272 I HN 0.315 nan 8.210 nan 0.000 0.413 273 C N 0.721 119.943 119.300 -0.130 0.000 2.413 273 C HA -0.155 4.389 4.460 0.139 0.000 0.276 273 C C 2.795 177.663 174.990 -0.203 0.000 1.236 273 C CA 0.803 59.721 59.018 -0.167 0.000 1.735 273 C CB -0.907 26.730 27.740 -0.172 0.000 2.031 273 C HN 0.408 nan 8.230 nan 0.000 0.474 274 K N 0.416 120.652 120.400 -0.273 0.000 2.097 274 K HA -0.123 4.281 4.320 0.139 0.000 0.205 274 K C 2.393 179.016 176.600 0.038 0.000 1.050 274 K CA 1.370 57.561 56.287 -0.160 0.000 0.938 274 K CB -0.423 31.933 32.500 -0.240 0.000 0.718 274 K HN 0.463 nan 8.250 nan 0.000 0.442 275 S N 0.730 116.446 115.700 0.027 0.000 2.348 275 S HA -0.107 4.446 4.470 0.139 0.000 0.221 275 S C 2.048 176.701 174.600 0.089 0.000 1.033 275 S CA 1.254 59.526 58.200 0.121 0.000 1.010 275 S CB -0.143 63.109 63.200 0.087 0.000 0.891 275 S HN 0.055 nan 8.310 nan 0.000 0.442 276 V N 2.562 122.443 119.914 -0.055 0.000 2.490 276 V HA -0.112 4.092 4.120 0.139 0.000 0.250 276 V C 2.424 178.249 176.094 -0.449 0.000 1.061 276 V CA 2.007 64.176 62.300 -0.219 0.000 1.064 276 V CB -1.202 30.458 31.823 -0.271 0.000 0.670 276 V HN 0.568 nan 8.190 nan 0.000 0.461 277 N N 0.381 118.910 118.700 -0.285 0.000 2.166 277 N HA -0.219 4.605 4.740 0.139 0.000 0.186 277 N C 1.642 177.071 175.510 -0.134 0.000 1.019 277 N CA 1.526 54.458 53.050 -0.196 0.000 0.856 277 N CB -0.370 38.060 38.487 -0.095 0.000 0.993 277 N HN 0.463 nan 8.380 nan 0.000 0.426 278 F N 1.068 120.813 119.950 -0.342 0.000 2.126 278 F HA -0.103 4.508 4.527 0.141 0.000 0.299 278 F C 1.740 177.394 175.800 -0.243 0.000 1.096 278 F CA 1.341 59.043 58.000 -0.496 0.000 1.255 278 F CB -0.443 38.092 39.000 -0.776 0.000 0.997 278 F HN 0.066 nan 8.300 nan 0.000 0.479 279 L N -0.445 120.573 121.223 -0.343 0.000 2.017 279 L HA -0.261 4.163 4.340 0.139 0.000 0.208 279 L C 2.585 179.415 176.870 -0.067 0.000 1.073 279 L CA 1.895 56.570 54.840 -0.275 0.000 0.745 279 L CB -1.345 40.714 42.059 0.000 0.000 0.894 279 L HN 0.258 nan 8.230 nan 0.000 0.432 280 H N -0.886 118.117 119.070 -0.112 0.000 2.387 280 H HA -0.117 4.523 4.556 0.140 0.000 0.299 280 H C 2.443 177.724 175.328 -0.078 0.000 1.090 280 H CA 0.991 57.005 56.048 -0.057 0.000 1.332 280 H CB 0.157 29.910 29.762 -0.016 0.000 1.386 280 H HN 0.274 nan 8.280 nan 0.000 0.516 281 S N 0.384 116.077 115.700 -0.011 0.000 2.474 281 S HA -0.054 4.499 4.470 0.139 0.000 0.235 281 S C 1.220 175.769 174.600 -0.085 0.000 0.997 281 S CA 0.555 58.719 58.200 -0.060 0.000 0.949 281 S CB 0.027 63.161 63.200 -0.110 0.000 0.766 281 S HN 0.443 nan 8.310 nan 0.000 0.517 282 N N 0.989 119.602 118.700 -0.144 0.000 2.328 282 N HA 0.178 5.001 4.740 0.139 0.000 0.247 282 N C -0.692 174.876 175.510 0.097 0.000 1.165 282 N CA 0.023 53.039 53.050 -0.057 0.000 0.873 282 N CB 0.483 38.816 38.487 -0.257 0.000 1.125 282 N HN 0.279 nan 8.380 nan 0.000 0.513 283 K N 0.350 120.793 120.400 0.071 0.000 3.117 283 K HA -0.167 4.236 4.320 0.139 0.000 0.269 283 K C -0.681 175.991 176.600 0.121 0.000 1.098 283 K CA 0.588 56.945 56.287 0.117 0.000 0.785 283 K CB -1.419 31.175 32.500 0.157 0.000 1.242 283 K HN 0.274 nan 8.250 nan 0.000 0.491 284 L N -0.052 121.187 121.223 0.027 0.000 2.341 284 L HA 0.459 4.883 4.340 0.139 0.000 0.267 284 L C 0.182 177.099 176.870 0.080 0.000 1.009 284 L CA -0.702 54.095 54.840 -0.072 0.000 0.819 284 L CB 2.317 44.257 42.059 -0.198 0.000 1.323 284 L HN -0.064 nan 8.230 nan 0.000 0.425 285 T N -0.135 114.467 114.554 0.080 0.000 2.848 285 T HA 0.228 4.662 4.350 0.139 0.000 0.285 285 T C 0.467 175.265 174.700 0.163 0.000 0.995 285 T CA -0.399 61.818 62.100 0.195 0.000 0.970 285 T CB 1.552 70.584 68.868 0.272 0.000 0.976 285 T HN 0.555 nan 8.240 nan 0.000 0.441 286 H N 3.160 122.297 119.070 0.112 0.000 2.307 286 H HA -0.109 4.531 4.556 0.139 0.000 0.303 286 H C 1.794 177.086 175.328 -0.060 0.000 1.073 286 H CA 2.923 58.978 56.048 0.013 0.000 1.338 286 H CB 0.113 29.856 29.762 -0.032 0.000 1.389 286 H HN 0.985 nan 8.280 nan 0.000 0.503 287 T N -2.423 112.213 114.554 0.138 0.000 7.058 287 T HA -0.242 4.192 4.350 0.139 0.000 0.289 287 T C 0.364 175.069 174.700 0.009 0.000 2.142 287 T CA 1.715 63.770 62.100 -0.076 0.000 3.531 287 T CB -1.978 66.694 68.868 -0.327 0.000 1.423 287 T HN 0.465 nan 8.240 nan 0.000 1.040 288 D N 0.715 121.272 120.400 0.262 0.000 2.908 288 D HA 0.441 5.165 4.640 0.139 0.000 0.361 288 D C 0.045 176.406 176.300 0.102 0.000 1.416 288 D CA -0.534 53.560 54.000 0.157 0.000 0.796 288 D CB -0.117 40.737 40.800 0.090 0.000 1.185 288 D HN 0.728 nan 8.370 nan 0.000 0.451 289 L N 1.792 122.987 121.223 -0.047 0.000 2.410 289 L HA 0.328 4.751 4.340 0.139 0.000 0.273 289 L C 0.526 177.425 176.870 0.047 0.000 1.144 289 L CA 0.327 55.052 54.840 -0.192 0.000 0.863 289 L CB 0.406 42.331 42.059 -0.223 0.000 1.140 289 L HN 0.093 nan 8.230 nan 0.000 0.463 290 K N 2.097 122.508 120.400 0.020 0.000 2.642 290 K HA 0.394 4.798 4.320 0.139 0.000 0.290 290 K C -2.824 173.819 176.600 0.071 0.000 1.006 290 K CA -1.518 54.842 56.287 0.120 0.000 0.869 290 K CB 1.299 33.772 32.500 -0.044 0.000 1.499 290 K HN -0.098 nan 8.250 nan 0.000 0.403 291 P HA -0.218 nan 4.420 nan 0.000 0.218 291 P C 1.217 178.624 177.300 0.178 0.000 1.148 291 P CA 1.200 64.449 63.100 0.248 0.000 0.822 291 P CB 0.155 32.120 31.700 0.440 0.000 0.784 292 E N -0.465 119.762 120.200 0.045 0.000 2.265 292 E HA -0.137 4.296 4.350 0.139 0.000 0.196 292 E C 1.285 177.892 176.600 0.012 0.000 0.996 292 E CA 0.933 57.345 56.400 0.019 0.000 0.832 292 E CB -1.162 28.419 29.700 -0.198 0.000 0.756 292 E HN 0.286 nan 8.360 nan 0.000 0.491 293 N N 0.091 118.777 118.700 -0.023 0.000 2.268 293 N HA 0.138 4.961 4.740 0.139 0.000 0.204 293 N C -0.604 174.855 175.510 -0.085 0.000 1.124 293 N CA 0.069 53.085 53.050 -0.056 0.000 0.838 293 N CB 0.487 38.929 38.487 -0.075 0.000 0.994 293 N HN 0.300 nan 8.380 nan 0.000 0.489 294 I N 1.546 122.084 120.570 -0.054 0.000 2.382 294 I HA 0.321 4.574 4.170 0.139 0.000 0.286 294 I C -0.469 175.559 176.117 -0.149 0.000 1.002 294 I CA -0.812 60.431 61.300 -0.095 0.000 1.135 294 I CB 1.249 39.220 38.000 -0.049 0.000 1.288 294 I HN -0.247 nan 8.210 nan 0.000 0.448 295 L N 6.335 127.464 121.223 -0.157 0.000 2.322 295 L HA 0.500 4.924 4.340 0.139 0.000 0.281 295 L C -0.241 176.522 176.870 -0.180 0.000 1.014 295 L CA -0.339 54.422 54.840 -0.131 0.000 0.815 295 L CB 1.202 43.244 42.059 -0.028 0.000 1.247 295 L HN 0.172 nan 8.230 nan 0.000 0.421 296 F N 2.347 122.292 119.950 -0.008 0.000 2.529 296 F HA 0.054 4.666 4.527 0.141 0.000 0.365 296 F C 1.553 177.343 175.800 -0.017 0.000 1.102 296 F CA 0.081 58.051 58.000 -0.049 0.000 1.271 296 F CB 0.402 39.364 39.000 -0.062 0.000 1.120 296 F HN 0.235 nan 8.300 nan 0.000 0.579 297 V N 1.674 121.696 119.914 0.180 0.000 2.343 297 V HA -0.144 4.059 4.120 0.139 0.000 0.247 297 V C 1.107 177.260 176.094 0.099 0.000 1.051 297 V CA 2.231 64.590 62.300 0.099 0.000 1.036 297 V CB -1.077 30.779 31.823 0.055 0.000 0.654 297 V HN 0.786 nan 8.190 nan 0.000 0.451 298 Q N -1.280 118.576 119.800 0.094 0.000 2.263 298 Q HA 0.528 4.951 4.340 0.139 0.000 0.262 298 Q C 0.000 176.007 176.000 0.011 0.000 0.984 298 Q CA 0.147 55.982 55.803 0.053 0.000 0.813 298 Q CB 1.490 30.233 28.738 0.009 0.000 1.299 298 Q HN 0.478 nan 8.270 nan 0.000 0.428 299 S N -0.266 115.471 115.700 0.062 0.000 2.574 299 S HA 0.193 4.747 4.470 0.139 0.000 0.242 299 S C -0.210 174.487 174.600 0.161 0.000 0.982 299 S CA -0.262 57.960 58.200 0.037 0.000 0.977 299 S CB 0.063 63.421 63.200 0.262 0.000 0.814 299 S HN 0.747 nan 8.310 nan 0.000 0.464 300 D N 2.847 123.284 120.400 0.061 0.000 2.472 300 D HA 0.236 4.959 4.640 0.139 0.000 0.237 300 D C -0.059 176.290 176.300 0.083 0.000 1.141 300 D CA 0.647 54.655 54.000 0.014 0.000 0.875 300 D CB 0.311 41.071 40.800 -0.067 0.000 1.192 300 D HN 0.630 nan 8.370 nan 0.000 0.450 301 Y N -2.467 117.866 120.300 0.055 0.000 2.644 301 Y HA 0.593 5.227 4.550 0.139 0.000 0.338 301 Y C -0.207 175.726 175.900 0.054 0.000 1.119 301 Y CA -1.208 56.944 58.100 0.086 0.000 1.060 301 Y CB 0.926 39.525 38.460 0.231 0.000 1.294 301 Y HN 0.261 nan 8.280 nan 0.000 0.472 302 T N -1.612 113.085 114.554 0.239 0.000 2.950 302 T HA 0.640 5.073 4.350 0.139 0.000 0.288 302 T C -1.083 173.779 174.700 0.270 0.000 1.035 302 T CA -0.795 61.399 62.100 0.157 0.000 1.028 302 T CB 2.275 71.193 68.868 0.084 0.000 1.109 302 T HN 0.841 nan 8.240 nan 0.000 0.514 303 E N -0.302 120.009 120.200 0.185 0.000 2.248 303 E HA 0.638 5.072 4.350 0.139 0.000 0.267 303 E C -1.437 175.224 176.600 0.102 0.000 0.877 303 E CA -1.070 55.423 56.400 0.156 0.000 0.759 303 E CB 1.788 31.588 29.700 0.167 0.000 1.182 303 E HN 1.054 nan 8.360 nan 0.000 0.418 304 A N 3.040 125.912 122.820 0.087 0.000 2.589 304 A HA 0.315 4.718 4.320 0.139 0.000 0.296 304 A C -2.003 175.641 177.584 0.102 0.000 1.062 304 A CA -0.672 51.421 52.037 0.094 0.000 0.686 304 A CB 0.709 19.756 19.000 0.078 0.000 1.282 304 A HN 0.684 nan 8.150 nan 0.000 0.404 305 Y N 2.258 122.566 120.300 0.013 0.000 2.359 305 Y HA 0.426 5.059 4.550 0.140 0.000 0.330 305 Y C 0.537 176.441 175.900 0.007 0.000 1.143 305 Y CA 0.635 58.739 58.100 0.007 0.000 1.318 305 Y CB 0.545 39.007 38.460 0.005 0.000 1.234 305 Y HN 0.855 nan 8.280 nan 0.000 0.522 311 R N 0.733 121.026 120.500 -0.345 0.000 3.150 311 R HA 0.601 5.024 4.340 0.139 0.000 0.236 311 R C -1.146 174.949 176.300 -0.342 0.000 1.469 311 R CA -0.577 55.344 56.100 -0.298 0.000 1.045 311 R CB 0.518 30.753 30.300 -0.110 0.000 1.481 311 R HN 0.421 nan 8.270 nan 0.000 0.506 312 D N 1.402 121.740 120.400 -0.105 0.000 2.382 312 D HA 0.161 4.884 4.640 0.139 0.000 0.245 312 D C -0.586 175.673 176.300 -0.067 0.000 1.120 312 D CA 0.463 54.443 54.000 -0.034 0.000 0.890 312 D CB 0.760 41.584 40.800 0.041 0.000 1.201 312 D HN 0.233 nan 8.370 nan 0.000 0.433 313 E N 0.883 121.057 120.200 -0.043 0.000 2.293 313 E HA 0.371 4.805 4.350 0.139 0.000 0.270 313 E C -0.479 176.120 176.600 -0.003 0.000 0.879 313 E CA -0.831 55.542 56.400 -0.044 0.000 0.756 313 E CB 2.170 31.850 29.700 -0.032 0.000 1.208 313 E HN 0.148 nan 8.360 nan 0.000 0.428 314 R N 0.980 121.458 120.500 -0.037 0.000 2.368 314 R HA 0.438 4.862 4.340 0.139 0.000 0.302 314 R C -0.667 175.758 176.300 0.208 0.000 1.002 314 R CA -0.291 55.828 56.100 0.032 0.000 0.929 314 R CB 1.515 31.592 30.300 -0.371 0.000 1.073 314 R HN 0.296 nan 8.270 nan 0.000 0.464 315 T N 3.669 118.389 114.554 0.277 0.000 2.841 315 T HA 0.260 4.694 4.350 0.139 0.000 0.285 315 T C -0.317 174.545 174.700 0.269 0.000 0.991 315 T CA -0.768 61.492 62.100 0.267 0.000 0.966 315 T CB 1.164 70.141 68.868 0.181 0.000 0.962 315 T HN 0.155 nan 8.240 nan 0.000 0.438 316 L N 3.318 124.616 121.223 0.124 0.000 2.485 316 L HA 0.208 4.631 4.340 0.139 0.000 0.275 316 L C 1.653 178.498 176.870 -0.041 0.000 1.207 316 L CA 0.593 55.344 54.840 -0.148 0.000 0.855 316 L CB 0.070 41.727 42.059 -0.669 0.000 1.114 316 L HN 0.716 nan 8.230 nan 0.000 0.485 317 I N 1.451 121.980 120.570 -0.068 0.000 2.333 317 I HA -0.057 4.197 4.170 0.139 0.000 0.246 317 I C 0.669 176.724 176.117 -0.103 0.000 1.106 317 I CA 0.794 62.068 61.300 -0.044 0.000 1.411 317 I CB 0.043 38.020 38.000 -0.039 0.000 1.082 317 I HN 0.614 nan 8.210 nan 0.000 0.420 318 N N 0.844 119.430 118.700 -0.190 0.000 2.519 318 N HA 0.209 5.032 4.740 0.139 0.000 0.286 318 N C -2.396 172.929 175.510 -0.307 0.000 1.079 318 N CA -1.611 51.320 53.050 -0.197 0.000 0.878 318 N CB 2.060 40.479 38.487 -0.112 0.000 1.375 318 N HN -0.155 nan 8.380 nan 0.000 0.514 319 P HA 0.199 nan 4.420 nan 0.000 0.256 319 P C -0.646 176.655 177.300 0.003 0.000 1.384 319 P CA -0.139 62.769 63.100 -0.320 0.000 0.879 319 P CB 0.170 31.520 31.700 -0.583 0.000 1.403 320 D N 1.557 121.954 120.400 -0.005 0.000 2.472 320 D HA 0.129 4.853 4.640 0.139 0.000 0.237 320 D C 0.848 177.194 176.300 0.076 0.000 1.141 320 D CA 0.721 54.734 54.000 0.021 0.000 0.875 320 D CB 0.607 41.407 40.800 0.000 0.000 1.192 320 D HN 0.164 nan 8.370 nan 0.000 0.450 321 I N -1.745 118.820 120.570 -0.008 0.000 3.108 321 I HA 0.578 4.831 4.170 0.139 0.000 0.312 321 I C -0.598 175.493 176.117 -0.043 0.000 1.095 321 I CA -0.819 60.437 61.300 -0.073 0.000 1.000 321 I CB 1.782 39.655 38.000 -0.211 0.000 1.229 321 I HN -0.012 nan 8.210 nan 0.000 0.454 322 K N 1.710 122.081 120.400 -0.048 0.000 2.443 322 K HA 0.726 5.129 4.320 0.139 0.000 0.251 322 K C -1.536 175.051 176.600 -0.023 0.000 0.972 322 K CA -1.055 55.225 56.287 -0.011 0.000 0.833 322 K CB 2.787 35.296 32.500 0.015 0.000 1.317 322 K HN 0.477 nan 8.250 nan 0.000 0.441 323 V N 2.238 122.172 119.914 0.033 0.000 2.465 323 V HA 0.317 4.521 4.120 0.139 0.000 0.279 323 V C 0.185 176.313 176.094 0.057 0.000 1.045 323 V CA -0.583 61.723 62.300 0.009 0.000 0.938 323 V CB 1.223 33.073 31.823 0.044 0.000 0.986 323 V HN 0.634 nan 8.190 nan 0.000 0.467 324 V N 0.971 120.821 119.914 -0.106 0.000 3.164 324 V HA 0.798 5.002 4.120 0.139 0.000 0.313 324 V C -0.371 175.512 176.094 -0.352 0.000 1.188 324 V CA -0.910 61.291 62.300 -0.165 0.000 1.058 324 V CB 1.837 33.549 31.823 -0.185 0.000 1.110 324 V HN 0.831 nan 8.190 nan 0.000 0.453 325 D N -0.056 120.154 120.400 -0.316 0.000 4.161 325 D HA -0.188 4.535 4.640 0.139 0.000 0.246 325 D C -0.662 175.296 176.300 -0.571 0.000 1.064 325 D CA 0.766 54.593 54.000 -0.288 0.000 1.187 325 D CB -1.018 39.695 40.800 -0.145 0.000 0.871 325 D HN 0.683 nan 8.370 nan 0.000 0.413 326 F N 0.299 120.157 119.950 -0.153 0.000 2.668 326 F HA 0.359 4.969 4.527 0.138 0.000 0.297 326 F C 2.214 177.908 175.800 -0.177 0.000 1.124 326 F CA 0.147 58.010 58.000 -0.229 0.000 1.353 326 F CB 0.795 39.724 39.000 -0.118 0.000 0.992 326 F HN 0.349 nan 8.300 nan 0.000 0.524 327 G N -0.755 108.009 108.800 -0.059 0.000 2.534 327 G HA2 -0.118 3.925 3.960 0.139 0.000 0.217 327 G HA3 -0.118 3.925 3.960 0.139 0.000 0.217 327 G C 1.467 176.343 174.900 -0.039 0.000 1.128 327 G CA 0.705 45.789 45.100 -0.027 0.000 0.784 327 G HN 0.325 nan 8.290 nan 0.000 0.542 328 S N -0.138 115.495 115.700 -0.113 0.000 2.523 328 S HA 0.506 5.059 4.470 0.139 0.000 0.217 328 S C 1.204 175.733 174.600 -0.118 0.000 0.996 328 S CA -0.001 58.138 58.200 -0.101 0.000 0.921 328 S CB 0.624 63.754 63.200 -0.116 0.000 0.829 328 S HN 0.559 nan 8.310 nan 0.000 0.495 329 A N 2.109 124.836 122.820 -0.155 0.000 2.540 329 A HA 0.462 4.865 4.320 0.139 0.000 0.239 329 A C 0.230 177.746 177.584 -0.114 0.000 1.061 329 A CA 0.454 52.413 52.037 -0.130 0.000 0.758 329 A CB 0.028 18.997 19.000 -0.052 0.000 0.991 329 A HN 0.210 nan 8.150 nan 0.000 0.502 330 T N 2.363 116.851 114.554 -0.109 0.000 2.848 330 T HA 0.495 4.929 4.350 0.139 0.000 0.285 330 T C -0.821 173.774 174.700 -0.174 0.000 0.995 330 T CA -0.059 61.966 62.100 -0.125 0.000 0.970 330 T CB 0.574 69.365 68.868 -0.128 0.000 0.976 330 T HN 0.409 nan 8.240 nan 0.000 0.441 331 Y N 1.595 121.882 120.300 -0.021 0.000 2.336 331 Y HA 0.111 4.743 4.550 0.136 0.000 0.331 331 Y C 1.720 177.648 175.900 0.046 0.000 1.211 331 Y CA -0.353 57.753 58.100 0.011 0.000 1.346 331 Y CB 0.424 38.885 38.460 0.002 0.000 1.271 331 Y HN 0.634 nan 8.280 nan 0.000 0.538 332 D N 0.759 121.307 120.400 0.247 0.000 2.133 332 D HA -0.214 4.509 4.640 0.139 0.000 0.192 332 D C 1.259 177.662 176.300 0.172 0.000 1.001 332 D CA 2.058 56.177 54.000 0.198 0.000 0.844 332 D CB -0.318 40.543 40.800 0.101 0.000 0.944 332 D HN 0.714 nan 8.370 nan 0.000 0.447 333 D N -0.071 120.405 120.400 0.126 0.000 2.319 333 D HA -0.012 4.711 4.640 0.139 0.000 0.230 333 D C 0.177 176.530 176.300 0.089 0.000 1.094 333 D CA 0.033 54.071 54.000 0.063 0.000 0.856 333 D CB -0.402 40.403 40.800 0.008 0.000 0.915 333 D HN 0.206 nan 8.370 nan 0.000 0.517 334 E N -0.319 119.979 120.200 0.163 0.000 2.250 334 E HA 0.169 4.602 4.350 0.139 0.000 0.265 334 E C -0.582 176.150 176.600 0.220 0.000 1.033 334 E CA -1.041 55.455 56.400 0.160 0.000 0.888 334 E CB 1.001 30.791 29.700 0.150 0.000 1.151 334 E HN 0.280 nan 8.360 nan 0.000 0.412 335 H N 1.257 120.387 119.070 0.100 0.000 3.004 335 H HA -0.006 4.581 4.556 0.051 0.000 0.316 335 H C -0.967 174.439 175.328 0.131 0.000 1.014 335 H CA 0.286 56.394 56.048 0.100 0.000 1.454 335 H CB 0.102 29.895 29.762 0.052 0.000 1.472 335 H HN 0.289 nan 8.280 nan 0.000 0.571 336 H N 3.218 121.914 119.070 -0.623 0.000 2.652 336 H HA 0.186 4.817 4.556 0.125 0.000 0.298 336 H C 0.069 175.060 175.328 -0.562 0.000 1.076 336 H CA -0.418 55.275 56.048 -0.592 0.000 1.360 336 H CB 0.679 29.868 29.762 -0.955 0.000 1.421 336 H HN 0.656 nan 8.280 nan 0.000 0.464 337 S N 3.137 118.781 115.700 -0.094 0.000 3.106 337 S HA -0.047 4.507 4.470 0.139 0.000 0.363 337 S C 1.645 176.450 174.600 0.342 0.000 1.191 337 S CA 0.765 59.041 58.200 0.127 0.000 1.191 337 S CB -0.124 63.193 63.200 0.195 0.000 0.884 337 S HN 0.960 nan 8.310 nan 0.000 0.526 338 T N 2.343 117.014 114.554 0.195 0.000 2.978 338 T HA 0.334 4.767 4.350 0.139 0.000 0.262 338 T C 0.981 175.792 174.700 0.185 0.000 1.063 338 T CA 1.089 63.320 62.100 0.218 0.000 1.140 338 T CB -0.437 68.497 68.868 0.110 0.000 0.886 338 T HN 0.722 nan 8.240 nan 0.000 0.470 339 L N 2.122 123.429 121.223 0.140 0.000 2.407 339 L HA 0.840 5.263 4.340 0.139 0.000 0.282 339 L C 0.832 177.749 176.870 0.080 0.000 1.110 339 L CA -0.821 54.076 54.840 0.095 0.000 0.863 339 L CB -1.339 40.766 42.059 0.076 0.000 1.207 339 L HN 0.638 nan 8.230 nan 0.000 0.454 344 H N 1.421 120.393 119.070 -0.165 0.000 2.289 344 H HA -0.115 4.524 4.556 0.137 0.000 0.294 344 H C -0.402 174.797 175.328 -0.215 0.000 1.095 344 H CA 2.134 57.975 56.048 -0.345 0.000 1.256 344 H CB 0.190 29.538 29.762 -0.690 0.000 1.359 344 H HN 0.377 nan 8.280 nan 0.000 0.487 345 Y N -0.153 120.221 120.300 0.123 0.000 2.535 345 Y HA 0.396 5.029 4.550 0.137 0.000 0.341 345 Y C -0.251 175.719 175.900 0.118 0.000 1.041 345 Y CA -0.866 57.325 58.100 0.151 0.000 1.307 345 Y CB 0.645 39.177 38.460 0.121 0.000 1.095 345 Y HN -0.121 nan 8.280 nan 0.000 0.534 346 R N 1.668 122.240 120.500 0.121 0.000 2.308 346 R HA 0.721 5.145 4.340 0.139 0.000 0.305 346 R C 0.264 176.244 176.300 -0.534 0.000 1.053 346 R CA -0.413 55.570 56.100 -0.195 0.000 0.957 346 R CB 0.932 31.056 30.300 -0.293 0.000 1.022 346 R HN 0.743 nan 8.270 nan 0.000 0.461 347 A N 5.315 127.737 122.820 -0.662 0.000 2.425 347 A HA 0.204 4.607 4.320 0.139 0.000 0.242 347 A C -1.443 175.581 177.584 -0.933 0.000 1.077 347 A CA -1.176 50.092 52.037 -1.281 0.000 0.781 347 A CB -0.010 18.573 19.000 -0.695 0.000 1.020 347 A HN 0.609 nan 8.150 nan 0.000 0.494 348 P HA -0.209 nan 4.420 nan 0.000 0.216 348 P C 1.103 178.211 177.300 -0.320 0.000 1.150 348 P CA 1.661 64.425 63.100 -0.560 0.000 0.837 348 P CB -0.018 31.451 31.700 -0.385 0.000 0.786 349 E N 0.314 120.359 120.200 -0.258 0.000 2.268 349 E HA -0.080 4.354 4.350 0.139 0.000 0.195 349 E C 1.839 178.413 176.600 -0.043 0.000 0.995 349 E CA 1.029 57.368 56.400 -0.102 0.000 0.836 349 E CB -1.367 28.314 29.700 -0.031 0.000 0.763 349 E HN 0.115 nan 8.360 nan 0.000 0.491 350 V N 1.843 121.681 119.914 -0.127 0.000 2.346 350 V HA -0.179 4.025 4.120 0.139 0.000 0.244 350 V C 2.650 178.691 176.094 -0.088 0.000 1.037 350 V CA 1.373 63.615 62.300 -0.096 0.000 1.029 350 V CB -0.459 31.209 31.823 -0.260 0.000 0.663 350 V HN 0.159 nan 8.190 nan 0.000 0.454 351 I N -0.049 120.409 120.570 -0.186 0.000 2.208 351 I HA -0.260 3.993 4.170 0.139 0.000 0.245 351 I C 1.987 178.117 176.117 0.022 0.000 1.097 351 I CA 1.770 62.981 61.300 -0.147 0.000 1.363 351 I CB -0.241 37.558 38.000 -0.335 0.000 1.051 351 I HN 0.259 nan 8.210 nan 0.000 0.413 352 L N 0.575 121.802 121.223 0.007 0.000 2.592 352 L HA 0.250 4.673 4.340 0.139 0.000 0.227 352 L C 1.245 178.163 176.870 0.080 0.000 1.127 352 L CA 0.115 55.014 54.840 0.099 0.000 0.884 352 L CB -0.196 41.894 42.059 0.052 0.000 1.065 352 L HN 0.343 nan 8.230 nan 0.000 0.457 353 A N 0.360 123.223 122.820 0.073 0.000 2.791 353 A HA -0.213 4.191 4.320 0.139 0.000 0.292 353 A C 1.042 178.655 177.584 0.049 0.000 1.487 353 A CA 0.767 52.853 52.037 0.082 0.000 0.760 353 A CB -2.065 16.981 19.000 0.077 0.000 1.031 353 A HN 0.445 nan 8.150 nan 0.000 0.503 354 L N -0.775 120.470 121.223 0.037 0.000 2.592 354 L HA 0.435 4.859 4.340 0.139 0.000 0.227 354 L C 1.339 178.205 176.870 -0.007 0.000 1.127 354 L CA 0.707 55.550 54.840 0.005 0.000 0.884 354 L CB -0.081 41.971 42.059 -0.012 0.000 1.065 354 L HN 1.599 nan 8.230 nan 0.000 0.457 355 G N 0.030 108.839 108.800 0.015 0.000 2.697 355 G HA2 -0.123 3.921 3.960 0.139 0.000 0.686 355 G HA3 -0.123 3.921 3.960 0.139 0.000 0.686 355 G C -1.304 173.614 174.900 0.029 0.000 1.179 355 G CA -0.412 44.640 45.100 -0.081 0.000 0.765 355 G HN 0.212 nan 8.290 nan 0.000 0.649 356 W N 0.711 121.989 121.300 -0.036 0.000 3.083 356 W HA 0.840 5.553 4.660 0.088 0.000 0.333 356 W C 0.143 176.688 176.519 0.042 0.000 1.217 356 W CA -0.598 56.741 57.345 -0.009 0.000 1.170 356 W CB 1.093 30.549 29.460 -0.006 0.000 1.437 356 W HN 1.682 nan 8.180 nan 0.000 0.557 357 S N 0.345 116.256 115.700 0.353 0.000 3.813 357 S HA 0.159 4.713 4.470 0.139 0.000 0.309 357 S C 0.592 175.328 174.600 0.226 0.000 1.136 357 S CA -0.333 58.033 58.200 0.278 0.000 1.190 357 S CB 1.345 64.557 63.200 0.021 0.000 1.582 357 S HN 0.403 nan 8.310 nan 0.000 0.647 358 Q N 1.661 121.454 119.800 -0.011 0.000 2.181 358 Q HA 0.131 4.555 4.340 0.139 0.000 0.205 358 Q C -1.226 174.715 176.000 -0.097 0.000 0.980 358 Q CA 2.303 57.929 55.803 -0.295 0.000 0.862 358 Q CB -1.686 26.599 28.738 -0.755 0.000 0.905 358 Q HN 0.568 nan 8.270 nan 0.000 0.429 359 P HA -0.176 nan 4.420 nan 0.000 0.219 359 P C 1.043 178.430 177.300 0.145 0.000 1.146 359 P CA 1.291 64.446 63.100 0.091 0.000 0.808 359 P CB -0.292 31.459 31.700 0.084 0.000 0.779 360 C N -2.137 117.250 119.300 0.145 0.000 2.432 360 C HA -0.058 4.485 4.460 0.139 0.000 0.280 360 C C 2.116 177.200 174.990 0.157 0.000 1.353 360 C CA 0.457 59.547 59.018 0.120 0.000 1.766 360 C CB -1.718 26.047 27.740 0.042 0.000 1.924 360 C HN 0.123 nan 8.230 nan 0.000 0.509 361 D N 1.384 121.891 120.400 0.180 0.000 2.117 361 D HA -0.065 4.658 4.640 0.139 0.000 0.198 361 D C 2.447 178.840 176.300 0.155 0.000 0.982 361 D CA 1.426 55.542 54.000 0.193 0.000 0.828 361 D CB -0.271 40.735 40.800 0.344 0.000 0.967 361 D HN 0.455 nan 8.370 nan 0.000 0.464 362 V N 1.021 121.048 119.914 0.187 0.000 2.343 362 V HA -0.211 3.993 4.120 0.139 0.000 0.247 362 V C 2.216 178.345 176.094 0.059 0.000 1.051 362 V CA 1.375 63.744 62.300 0.114 0.000 1.036 362 V CB -0.549 31.352 31.823 0.132 0.000 0.654 362 V HN 0.400 nan 8.190 nan 0.000 0.451 363 W N 1.201 122.468 121.300 -0.055 0.000 2.333 363 W HA -0.241 4.507 4.660 0.147 0.000 0.316 363 W C 2.555 178.975 176.519 -0.166 0.000 1.215 363 W CA 2.296 59.577 57.345 -0.108 0.000 1.278 363 W CB -0.532 28.873 29.460 -0.091 0.000 1.154 363 W HN 0.333 nan 8.180 nan 0.000 0.486 364 S N 1.243 117.015 115.700 0.120 0.000 2.370 364 S HA -0.229 4.325 4.470 0.139 0.000 0.226 364 S C 1.807 176.254 174.600 -0.255 0.000 1.033 364 S CA 1.927 60.123 58.200 -0.008 0.000 1.011 364 S CB -0.617 62.677 63.200 0.157 0.000 0.852 364 S HN 0.290 nan 8.310 nan 0.000 0.457 365 I N 1.488 121.948 120.570 -0.183 0.000 2.226 365 I HA -0.153 4.100 4.170 0.139 0.000 0.245 365 I C 2.730 178.629 176.117 -0.364 0.000 1.100 365 I CA 1.140 62.304 61.300 -0.227 0.000 1.374 365 I CB -0.960 36.963 38.000 -0.128 0.000 1.057 365 I HN 0.371 nan 8.210 nan 0.000 0.413 366 G N 0.201 108.746 108.800 -0.424 0.000 2.476 366 G HA2 -0.280 3.764 3.960 0.139 0.000 0.218 366 G HA3 -0.280 3.764 3.960 0.139 0.000 0.218 366 G C 1.699 176.190 174.900 -0.681 0.000 1.164 366 G CA 1.188 45.959 45.100 -0.548 0.000 0.768 366 G HN 0.423 nan 8.290 nan 0.000 0.560 367 C N 0.228 119.009 119.300 -0.865 0.000 2.446 367 C HA 0.070 4.613 4.460 0.139 0.000 0.277 367 C C 2.837 177.242 174.990 -0.975 0.000 1.275 367 C CA 0.428 58.790 59.018 -1.094 0.000 1.727 367 C CB -1.038 25.595 27.740 -1.844 0.000 2.010 367 C HN 0.486 nan 8.230 nan 0.000 0.486 368 I N 0.857 120.936 120.570 -0.819 0.000 2.118 368 I HA -0.278 3.976 4.170 0.139 0.000 0.241 368 I C 2.450 178.160 176.117 -0.678 0.000 1.070 368 I CA 1.728 62.708 61.300 -0.533 0.000 1.327 368 I CB -0.478 37.248 38.000 -0.456 0.000 1.034 368 I HN 0.349 nan 8.210 nan 0.000 0.405 369 L N 0.216 121.113 121.223 -0.542 0.000 2.046 369 L HA -0.225 4.198 4.340 0.139 0.000 0.208 369 L C 2.528 179.213 176.870 -0.309 0.000 1.077 369 L CA 1.506 56.126 54.840 -0.367 0.000 0.747 369 L CB -0.549 41.299 42.059 -0.352 0.000 0.896 369 L HN 0.273 nan 8.230 nan 0.000 0.432 370 I N -0.169 120.131 120.570 -0.449 0.000 2.226 370 I HA -0.287 3.967 4.170 0.139 0.000 0.245 370 I C 2.569 178.539 176.117 -0.246 0.000 1.100 370 I CA 1.336 62.380 61.300 -0.427 0.000 1.374 370 I CB -0.324 37.334 38.000 -0.570 0.000 1.057 370 I HN 0.311 nan 8.210 nan 0.000 0.413 371 E N 0.512 120.585 120.200 -0.211 0.000 2.110 371 E HA -0.237 4.196 4.350 0.139 0.000 0.193 371 E C 2.195 178.903 176.600 0.180 0.000 0.988 371 E CA 1.329 57.707 56.400 -0.037 0.000 0.804 371 E CB 0.012 29.787 29.700 0.126 0.000 0.745 371 E HN 0.403 nan 8.360 nan 0.000 0.458 372 Y N -0.938 119.441 120.300 0.132 0.000 2.242 372 Y HA -0.188 4.446 4.550 0.140 0.000 0.291 372 Y C 2.044 178.081 175.900 0.228 0.000 1.137 372 Y CA 0.943 59.221 58.100 0.298 0.000 1.181 372 Y CB -1.052 37.606 38.460 0.330 0.000 0.989 372 Y HN 0.259 nan 8.280 nan 0.000 0.527 373 Y N -0.320 120.076 120.300 0.158 0.000 2.286 373 Y HA -0.074 4.560 4.550 0.139 0.000 0.293 373 Y C 1.913 177.812 175.900 -0.002 0.000 1.124 373 Y CA 1.382 59.530 58.100 0.081 0.000 1.178 373 Y CB -0.203 38.270 38.460 0.023 0.000 1.010 373 Y HN -0.025 nan 8.280 nan 0.000 0.536 374 L N -1.898 119.282 121.223 -0.073 0.000 2.357 374 L HA 0.251 4.674 4.340 0.139 0.000 0.211 374 L C 1.911 178.521 176.870 -0.433 0.000 1.075 374 L CA 0.807 55.389 54.840 -0.430 0.000 0.830 374 L CB -0.148 41.310 42.059 -1.000 0.000 0.996 374 L HN 0.384 nan 8.230 nan 0.000 0.467 375 G N 0.822 109.497 108.800 -0.208 0.000 2.195 375 G HA2 -0.287 3.756 3.960 0.139 0.000 0.246 375 G HA3 -0.287 3.756 3.960 0.139 0.000 0.246 375 G C 0.107 175.106 174.900 0.165 0.000 0.984 375 G CA 0.225 45.351 45.100 0.043 0.000 0.633 375 G HN 0.330 nan 8.290 nan 0.000 0.525 376 F N -1.313 118.689 119.950 0.086 0.000 2.668 376 F HA 0.798 5.408 4.527 0.138 0.000 0.309 376 F C -0.162 175.649 175.800 0.018 0.000 1.117 376 F CA -0.890 57.131 58.000 0.035 0.000 0.951 376 F CB 0.913 39.884 39.000 -0.048 0.000 1.323 376 F HN 0.182 nan 8.300 nan 0.000 0.451 377 T N 0.747 115.451 114.554 0.250 0.000 2.919 377 T HA 0.313 4.747 4.350 0.139 0.000 0.302 377 T C 1.016 175.728 174.700 0.020 0.000 1.031 377 T CA 0.111 62.277 62.100 0.110 0.000 1.127 377 T CB 0.907 69.846 68.868 0.118 0.000 0.952 377 T HN 1.181 nan 8.240 nan 0.000 0.540 378 V N 2.628 122.358 119.914 -0.305 0.000 3.623 378 V HA 0.387 4.590 4.120 0.139 0.000 0.271 378 V C 0.096 175.798 176.094 -0.653 0.000 1.248 378 V CA 0.426 62.380 62.300 -0.576 0.000 1.156 378 V CB -0.983 30.227 31.823 -1.022 0.000 0.870 378 V HN 0.701 nan 8.190 nan 0.000 0.453 379 F N 2.822 122.725 119.950 -0.078 0.000 2.471 379 F HA 0.493 5.107 4.527 0.145 0.000 0.318 379 F C -2.265 173.458 175.800 -0.130 0.000 1.308 379 F CA -2.968 54.942 58.000 -0.151 0.000 1.162 379 F CB 1.094 39.927 39.000 -0.279 0.000 1.383 379 F HN 0.057 nan 8.300 nan 0.000 0.552 380 P HA 0.092 nan 4.420 nan 0.000 0.241 380 P C -0.047 177.331 177.300 0.131 0.000 1.760 380 P CA 0.507 63.685 63.100 0.130 0.000 1.081 380 P CB 0.704 32.516 31.700 0.187 0.000 1.975 381 T N -0.448 114.137 114.554 0.052 0.000 2.885 381 T HA 0.478 4.912 4.350 0.139 0.000 0.322 381 T C 0.611 175.324 174.700 0.021 0.000 1.387 381 T CA 0.057 62.182 62.100 0.041 0.000 1.041 381 T CB 0.733 69.625 68.868 0.039 0.000 1.287 381 T HN 0.216 nan 8.240 nan 0.000 0.491 382 H N 1.228 120.325 119.070 0.045 0.000 2.639 382 H HA 0.416 5.056 4.556 0.139 0.000 0.267 382 H C 0.514 175.889 175.328 0.078 0.000 0.958 382 H CA 0.712 56.794 56.048 0.057 0.000 1.221 382 H CB 0.056 29.843 29.762 0.043 0.000 1.446 382 H HN 0.672 nan 8.280 nan 0.000 0.512 383 D N -0.464 119.988 120.400 0.086 0.000 2.264 383 D HA 0.234 4.957 4.640 0.139 0.000 0.250 383 D C 1.159 177.514 176.300 0.092 0.000 1.113 383 D CA 0.294 54.355 54.000 0.102 0.000 0.871 383 D CB 1.453 42.331 40.800 0.128 0.000 1.167 383 D HN 0.119 nan 8.370 nan 0.000 0.447 384 S N 2.930 118.670 115.700 0.066 0.000 2.383 384 S HA -0.143 4.410 4.470 0.139 0.000 0.227 384 S C 1.625 176.069 174.600 -0.259 0.000 1.026 384 S CA 0.829 58.986 58.200 -0.071 0.000 0.981 384 S CB -0.085 63.081 63.200 -0.056 0.000 0.818 384 S HN 0.559 nan 8.310 nan 0.000 0.472 385 K N 0.971 121.296 120.400 -0.125 0.000 2.103 385 K HA -0.020 4.384 4.320 0.139 0.000 0.204 385 K C 2.096 178.555 176.600 -0.235 0.000 1.052 385 K CA 1.088 57.272 56.287 -0.172 0.000 0.945 385 K CB -0.083 32.553 32.500 0.227 0.000 0.722 385 K HN 0.307 nan 8.250 nan 0.000 0.443 386 E N -0.487 119.673 120.200 -0.067 0.000 2.110 386 E HA -0.249 4.185 4.350 0.139 0.000 0.193 386 E C 1.805 178.284 176.600 -0.203 0.000 0.988 386 E CA 1.321 57.606 56.400 -0.192 0.000 0.804 386 E CB -0.038 29.751 29.700 0.149 0.000 0.745 386 E HN 0.454 nan 8.360 nan 0.000 0.458 387 H N -0.151 118.803 119.070 -0.192 0.000 2.321 387 H HA -0.098 4.543 4.556 0.142 0.000 0.300 387 H C 2.192 177.370 175.328 -0.251 0.000 1.087 387 H CA 1.408 57.347 56.048 -0.182 0.000 1.319 387 H CB 0.120 29.754 29.762 -0.213 0.000 1.379 387 H HN 0.110 nan 8.280 nan 0.000 0.501 388 L N -0.114 120.995 121.223 -0.190 0.000 2.046 388 L HA -0.180 4.243 4.340 0.139 0.000 0.208 388 L C 2.923 179.638 176.870 -0.259 0.000 1.077 388 L CA 0.850 55.540 54.840 -0.250 0.000 0.747 388 L CB -0.520 41.298 42.059 -0.401 0.000 0.896 388 L HN 0.395 nan 8.230 nan 0.000 0.432 389 A N -0.022 122.480 122.820 -0.530 0.000 1.883 389 A HA -0.242 4.161 4.320 0.139 0.000 0.217 389 A C 2.329 179.719 177.584 -0.324 0.000 1.186 389 A CA 1.874 53.453 52.037 -0.762 0.000 0.624 389 A CB -0.495 17.323 19.000 -1.971 0.000 0.822 389 A HN 0.341 nan 8.150 nan 0.000 0.444 390 M N -1.225 118.285 119.600 -0.151 0.000 2.117 390 M HA -0.182 4.381 4.480 0.139 0.000 0.262 390 M C 2.429 178.913 176.300 0.307 0.000 1.065 390 M CA 1.821 57.191 55.300 0.118 0.000 1.114 390 M CB -0.548 32.223 32.600 0.285 0.000 1.361 390 M HN 0.430 nan 8.290 nan 0.000 0.408 391 M N -0.229 119.591 119.600 0.367 0.000 2.082 391 M HA -0.234 4.329 4.480 0.139 0.000 0.258 391 M C 1.950 178.457 176.300 0.345 0.000 1.069 391 M CA 1.727 57.294 55.300 0.445 0.000 1.102 391 M CB -0.662 32.176 32.600 0.396 0.000 1.336 391 M HN 0.258 nan 8.290 nan 0.000 0.404 392 E N 0.134 120.458 120.200 0.207 0.000 2.110 392 E HA -0.203 4.230 4.350 0.139 0.000 0.193 392 E C 2.480 179.160 176.600 0.133 0.000 0.988 392 E CA 1.575 58.076 56.400 0.168 0.000 0.804 392 E CB -0.288 29.443 29.700 0.051 0.000 0.745 392 E HN 0.606 nan 8.360 nan 0.000 0.458 393 R N 1.217 121.772 120.500 0.093 0.000 2.081 393 R HA -0.101 4.322 4.340 0.139 0.000 0.235 393 R C 2.088 178.447 176.300 0.100 0.000 1.131 393 R CA 1.605 57.751 56.100 0.077 0.000 0.960 393 R CB -1.307 29.024 30.300 0.051 0.000 0.856 393 R HN 0.147 nan 8.270 nan 0.000 0.436 394 I N -0.453 120.198 120.570 0.136 0.000 2.480 394 I HA 0.025 4.278 4.170 0.139 0.000 0.251 394 I C 1.788 177.971 176.117 0.110 0.000 1.124 394 I CA 1.007 62.385 61.300 0.130 0.000 1.444 394 I CB 0.208 38.257 38.000 0.082 0.000 1.098 394 I HN 0.151 nan 8.210 nan 0.000 0.428 395 L N -0.391 120.915 121.223 0.138 0.000 2.858 395 L HA 0.448 4.871 4.340 0.139 0.000 0.251 395 L C 0.762 177.744 176.870 0.187 0.000 1.149 395 L CA -0.095 54.798 54.840 0.088 0.000 0.955 395 L CB 0.403 42.416 42.059 -0.076 0.000 1.289 395 L HN 0.339 nan 8.230 nan 0.000 0.542 396 G N 0.677 109.609 108.800 0.219 0.000 2.710 396 G HA2 -0.148 3.896 3.960 0.139 0.000 0.668 396 G HA3 -0.148 3.896 3.960 0.139 0.000 0.668 396 G C -2.901 172.164 174.900 0.276 0.000 1.320 396 G CA -1.235 43.996 45.100 0.219 0.000 0.860 396 G HN -0.106 nan 8.290 nan 0.000 0.538 397 P HA 0.292 nan 4.420 nan 0.000 0.264 397 P C 0.784 178.014 177.300 -0.116 0.000 1.183 397 P CA -0.207 62.923 63.100 0.051 0.000 0.763 397 P CB 0.359 32.085 31.700 0.043 0.000 0.807 398 L N 5.637 126.660 121.223 -0.333 0.000 2.514 398 L HA 0.042 4.465 4.340 0.139 0.000 0.280 398 L C -1.703 174.946 176.870 -0.369 0.000 1.223 398 L CA -1.242 53.198 54.840 -0.666 0.000 0.864 398 L CB -0.311 41.516 42.059 -0.386 0.000 1.118 398 L HN 0.294 nan 8.230 nan 0.000 0.494 399 P HA 0.089 nan 4.420 nan 0.000 0.271 399 P C 0.380 177.539 177.300 -0.235 0.000 1.216 399 P CA -0.044 62.933 63.100 -0.206 0.000 0.771 399 P CB 0.697 32.261 31.700 -0.227 0.000 0.864 400 K N 3.078 123.427 120.400 -0.084 0.000 2.074 400 K HA -0.239 4.165 4.320 0.139 0.000 0.209 400 K C 1.855 178.395 176.600 -0.099 0.000 1.048 400 K CA 2.372 58.613 56.287 -0.077 0.000 0.926 400 K CB -2.172 30.326 32.500 -0.004 0.000 0.713 400 K HN 0.857 nan 8.250 nan 0.000 0.444 401 H N -0.653 118.371 119.070 -0.076 0.000 2.456 401 H HA 0.042 4.681 4.556 0.139 0.000 0.296 401 H C 2.014 177.287 175.328 -0.093 0.000 1.079 401 H CA 1.577 57.582 56.048 -0.071 0.000 1.322 401 H CB -0.287 29.449 29.762 -0.044 0.000 1.388 401 H HN 0.504 nan 8.280 nan 0.000 0.538 402 M N 0.345 119.588 119.600 -0.596 0.000 2.193 402 M HA 0.039 4.603 4.480 0.139 0.000 0.265 402 M C 2.566 178.669 176.300 -0.328 0.000 1.071 402 M CA 0.954 56.003 55.300 -0.418 0.000 1.140 402 M CB 0.015 32.338 32.600 -0.461 0.000 1.369 402 M HN 0.125 nan 8.290 nan 0.000 0.423 403 I N 0.750 121.084 120.570 -0.393 0.000 2.226 403 I HA -0.320 3.934 4.170 0.139 0.000 0.245 403 I C 3.248 179.110 176.117 -0.425 0.000 1.100 403 I CA 1.922 62.867 61.300 -0.591 0.000 1.374 403 I CB -1.069 36.579 38.000 -0.586 0.000 1.057 403 I HN 0.433 nan 8.210 nan 0.000 0.413 404 Q N 0.954 120.601 119.800 -0.254 0.000 2.096 404 Q HA -0.260 4.164 4.340 0.139 0.000 0.204 404 Q C 2.394 178.314 176.000 -0.134 0.000 0.982 404 Q CA 2.384 58.091 55.803 -0.160 0.000 0.850 404 Q CB -0.996 27.692 28.738 -0.084 0.000 0.901 404 Q HN 0.441 nan 8.270 nan 0.000 0.422 405 K N -0.158 120.169 120.400 -0.122 0.000 2.228 405 K HA 0.046 4.450 4.320 0.139 0.000 0.202 405 K C 1.546 178.097 176.600 -0.082 0.000 1.051 405 K CA 0.653 56.891 56.287 -0.080 0.000 0.960 405 K CB -0.198 32.272 32.500 -0.050 0.000 0.743 405 K HN 0.778 nan 8.250 nan 0.000 0.458 406 T N 1.078 115.564 114.554 -0.114 0.000 2.918 406 T HA 0.068 4.502 4.350 0.139 0.000 0.302 406 T C 1.267 175.946 174.700 -0.035 0.000 1.045 406 T CA -0.353 61.711 62.100 -0.059 0.000 1.114 406 T CB 0.669 69.519 68.868 -0.031 0.000 0.965 406 T HN 0.485 nan 8.240 nan 0.000 0.540 407 R N 2.428 122.928 120.500 -0.000 0.000 2.300 407 R HA 0.183 4.606 4.340 0.139 0.000 0.199 407 R C 0.270 176.580 176.300 0.018 0.000 0.920 407 R CA -0.064 56.036 56.100 0.001 0.000 1.046 407 R CB 0.168 30.467 30.300 -0.002 0.000 0.984 407 R HN 0.262 nan 8.270 nan 0.000 0.493 408 K N 2.152 122.592 120.400 0.066 0.000 2.480 408 K HA 0.122 4.525 4.320 0.139 0.000 0.241 408 K C 0.308 176.981 176.600 0.121 0.000 1.261 408 K CA -0.075 56.242 56.287 0.051 0.000 1.193 408 K CB 0.525 33.137 32.500 0.186 0.000 1.598 408 K HN 0.117 nan 8.250 nan 0.000 0.278 409 R N 0.833 121.368 120.500 0.058 0.000 2.235 409 R HA -0.089 4.334 4.340 0.139 0.000 0.213 409 R C 1.790 178.138 176.300 0.079 0.000 1.059 409 R CA 0.626 56.803 56.100 0.128 0.000 0.997 409 R CB -0.036 30.289 30.300 0.042 0.000 0.884 409 R HN 0.510 nan 8.270 nan 0.000 0.462 410 K N -0.367 119.968 120.400 -0.109 0.000 2.218 410 K HA -0.185 4.218 4.320 0.139 0.000 0.205 410 K C 0.862 177.351 176.600 -0.184 0.000 1.046 410 K CA 1.563 57.728 56.287 -0.204 0.000 0.933 410 K CB -0.339 31.928 32.500 -0.388 0.000 0.728 410 K HN 0.150 nan 8.250 nan 0.000 0.454 411 Y N -0.113 120.163 120.300 -0.040 0.000 2.523 411 Y HA 0.277 4.906 4.550 0.133 0.000 0.279 411 Y C 0.295 175.848 175.900 -0.578 0.000 1.139 411 Y CA -0.448 57.446 58.100 -0.342 0.000 1.296 411 Y CB 0.089 38.199 38.460 -0.583 0.000 1.045 411 Y HN -0.102 nan 8.280 nan 0.000 0.538 412 F N -1.254 118.800 119.950 0.174 0.000 2.579 412 F HA 0.471 5.079 4.527 0.134 0.000 0.324 412 F C -0.086 175.812 175.800 0.163 0.000 1.058 412 F CA -1.300 56.791 58.000 0.152 0.000 0.944 412 F CB 1.488 40.543 39.000 0.092 0.000 1.245 412 F HN -0.199 nan 8.300 nan 0.000 0.477 413 H N 1.578 120.807 119.070 0.266 0.000 3.108 413 H HA 0.333 4.972 4.556 0.138 0.000 0.329 413 H C -0.283 175.187 175.328 0.236 0.000 0.978 413 H CA -0.465 55.680 56.048 0.161 0.000 1.413 413 H CB 0.618 30.478 29.762 0.163 0.000 1.670 413 H HN 0.903 nan 8.280 nan 0.000 0.512 414 H N 1.186 120.174 119.070 -0.135 0.000 1.452 414 H HA -0.291 4.349 4.556 0.140 0.000 0.090 414 H C 1.072 176.416 175.328 0.026 0.000 0.789 414 H CA 2.194 58.206 56.048 -0.061 0.000 1.901 414 H CB -0.532 29.206 29.762 -0.041 0.000 2.257 414 H HN 0.749 nan 8.280 nan 0.000 0.961 415 D N 1.481 121.998 120.400 0.195 0.000 2.349 415 D HA 0.167 4.890 4.640 0.139 0.000 0.224 415 D C 1.047 177.435 176.300 0.147 0.000 1.029 415 D CA 1.411 55.466 54.000 0.093 0.000 0.879 415 D CB -0.096 40.739 40.800 0.058 0.000 0.906 415 D HN 0.734 nan 8.370 nan 0.000 0.528 416 R N 0.092 120.759 120.500 0.278 0.000 2.888 416 R HA 0.619 5.043 4.340 0.139 0.000 0.266 416 R C -0.695 175.866 176.300 0.436 0.000 1.020 416 R CA -0.956 55.334 56.100 0.317 0.000 0.963 416 R CB 0.146 30.575 30.300 0.214 0.000 1.197 416 R HN 0.142 nan 8.270 nan 0.000 0.481 417 L N 1.062 122.458 121.223 0.289 0.000 2.490 417 L HA 0.167 4.590 4.340 0.139 0.000 0.274 417 L C 0.077 177.028 176.870 0.135 0.000 1.201 417 L CA 0.338 55.196 54.840 0.031 0.000 0.869 417 L CB 1.015 43.043 42.059 -0.052 0.000 1.123 417 L HN 0.817 nan 8.230 nan 0.000 0.484 418 D N 5.763 126.220 120.400 0.095 0.000 2.558 418 D HA 0.084 4.807 4.640 0.139 0.000 0.221 418 D C -1.353 175.072 176.300 0.209 0.000 1.143 418 D CA 0.098 54.189 54.000 0.152 0.000 1.010 418 D CB -0.125 40.754 40.800 0.133 0.000 1.068 418 D HN 0.439 nan 8.370 nan 0.000 0.511 419 W N 3.470 124.753 121.300 -0.029 0.000 2.683 419 W HA 0.271 5.014 4.660 0.138 0.000 0.329 419 W C -1.222 175.271 176.519 -0.043 0.000 1.037 419 W CA -0.931 56.395 57.345 -0.033 0.000 1.232 419 W CB 1.661 31.102 29.460 -0.032 0.000 1.390 419 W HN 0.093 nan 8.180 nan 0.000 0.465 420 D N 3.985 123.955 120.400 -0.717 0.000 2.396 420 D HA 0.211 4.935 4.640 0.139 0.000 0.225 420 D C 1.218 177.090 176.300 -0.712 0.000 1.121 420 D CA 0.432 54.108 54.000 -0.541 0.000 0.853 420 D CB 1.465 42.031 40.800 -0.390 0.000 1.043 420 D HN 0.648 nan 8.370 nan 0.000 0.500 421 E N 3.084 123.005 120.200 -0.465 0.000 2.268 421 E HA -0.166 4.267 4.350 0.139 0.000 0.195 421 E C 1.003 177.426 176.600 -0.295 0.000 0.995 421 E CA 1.152 57.361 56.400 -0.318 0.000 0.836 421 E CB -0.535 28.984 29.700 -0.301 0.000 0.763 421 E HN 0.595 nan 8.360 nan 0.000 0.491 422 H N -0.146 118.861 119.070 -0.105 0.000 2.551 422 H HA 0.227 4.867 4.556 0.140 0.000 0.271 422 H C 1.136 176.412 175.328 -0.087 0.000 0.984 422 H CA 0.495 56.503 56.048 -0.066 0.000 1.164 422 H CB -0.041 29.691 29.762 -0.050 0.000 1.437 422 H HN 0.474 nan 8.280 nan 0.000 0.550 423 S N -0.583 115.070 115.700 -0.079 0.000 2.624 423 S HA 0.067 4.620 4.470 0.139 0.000 0.263 423 S C 1.909 176.486 174.600 -0.039 0.000 1.287 423 S CA 0.082 58.222 58.200 -0.099 0.000 0.990 423 S CB 1.990 65.051 63.200 -0.231 0.000 0.950 423 S HN 0.184 nan 8.310 nan 0.000 0.561 424 S N 1.313 117.001 115.700 -0.020 0.000 2.380 424 S HA -0.237 4.316 4.470 0.139 0.000 0.229 424 S C 2.129 176.779 174.600 0.084 0.000 1.050 424 S CA 2.018 60.233 58.200 0.026 0.000 1.100 424 S CB -1.437 61.767 63.200 0.007 0.000 0.984 424 S HN 1.085 nan 8.310 nan 0.000 0.434 425 A N 0.631 123.487 122.820 0.061 0.000 1.933 425 A HA 0.136 4.539 4.320 0.139 0.000 0.218 425 A C 2.396 180.183 177.584 0.338 0.000 1.175 425 A CA 1.874 54.039 52.037 0.214 0.000 0.628 425 A CB -1.643 17.484 19.000 0.211 0.000 0.814 425 A HN 0.683 nan 8.150 nan 0.000 0.444 426 G N -0.394 108.451 108.800 0.075 0.000 2.421 426 G HA2 -0.234 3.810 3.960 0.139 0.000 0.216 426 G HA3 -0.234 3.810 3.960 0.139 0.000 0.216 426 G C 1.765 176.796 174.900 0.218 0.000 1.171 426 G CA 0.888 46.079 45.100 0.150 0.000 0.775 426 G HN 0.580 nan 8.290 nan 0.000 0.543 427 R N -1.153 119.442 120.500 0.158 0.000 2.092 427 R HA -0.050 4.373 4.340 0.139 0.000 0.231 427 R C 2.313 178.719 176.300 0.176 0.000 1.119 427 R CA 1.189 57.382 56.100 0.155 0.000 0.970 427 R CB -0.499 29.880 30.300 0.131 0.000 0.864 427 R HN 0.492 nan 8.270 nan 0.000 0.440 428 Y N 1.384 121.748 120.300 0.108 0.000 2.163 428 Y HA -0.179 4.454 4.550 0.138 0.000 0.288 428 Y C 2.124 178.096 175.900 0.120 0.000 1.136 428 Y CA 1.055 59.213 58.100 0.098 0.000 1.147 428 Y CB -0.384 38.133 38.460 0.094 0.000 0.987 428 Y HN -0.268 nan 8.280 nan 0.000 0.509 429 V N -0.398 119.565 119.914 0.081 0.000 2.332 429 V HA -0.338 3.865 4.120 0.139 0.000 0.248 429 V C 2.443 178.509 176.094 -0.046 0.000 1.055 429 V CA 2.245 64.544 62.300 -0.002 0.000 1.038 429 V CB -1.026 30.919 31.823 0.204 0.000 0.651 429 V HN 0.430 nan 8.190 nan 0.000 0.450 430 S N -0.523 115.199 115.700 0.037 0.000 2.382 430 S HA -0.216 4.338 4.470 0.139 0.000 0.228 430 S C 2.370 176.945 174.600 -0.041 0.000 1.027 430 S CA 1.900 60.113 58.200 0.022 0.000 0.991 430 S CB -0.452 62.788 63.200 0.065 0.000 0.823 430 S HN 0.757 nan 8.310 nan 0.000 0.469 431 R N 1.109 121.554 120.500 -0.090 0.000 2.055 431 R HA 0.373 4.796 4.340 0.139 0.000 0.226 431 R C 2.436 178.629 176.300 -0.178 0.000 1.135 431 R CA 1.488 57.521 56.100 -0.111 0.000 0.959 431 R CB -1.499 28.755 30.300 -0.078 0.000 0.854 431 R HN 0.446 nan 8.270 nan 0.000 0.431 432 A N -0.663 121.935 122.820 -0.370 0.000 2.014 432 A HA 0.172 4.576 4.320 0.139 0.000 0.218 432 A C 0.988 178.522 177.584 -0.083 0.000 1.163 432 A CA 1.029 52.859 52.037 -0.344 0.000 0.652 432 A CB -0.450 18.075 19.000 -0.793 0.000 0.808 432 A HN 0.602 nan 8.150 nan 0.000 0.449 433 C N -0.317 118.944 119.300 -0.064 0.000 2.493 433 C HA 0.748 5.292 4.460 0.139 0.000 0.326 433 C C -0.004 174.997 174.990 0.018 0.000 1.200 433 C CA -0.854 58.205 59.018 0.067 0.000 1.739 433 C CB 1.443 29.201 27.740 0.029 0.000 2.300 433 C HN 0.679 nan 8.230 nan 0.000 0.500 434 K N 0.560 120.983 120.400 0.038 0.000 2.578 434 K HA 0.554 4.958 4.320 0.139 0.000 0.287 434 K C -3.446 173.154 176.600 -0.001 0.000 1.010 434 K CA -1.513 54.723 56.287 -0.084 0.000 0.889 434 K CB 0.584 32.919 32.500 -0.275 0.000 1.514 434 K HN 0.154 nan 8.250 nan 0.000 0.424 435 P HA -0.096 nan 4.420 nan 0.000 0.263 435 P C 0.734 178.092 177.300 0.098 0.000 1.175 435 P CA -0.237 62.886 63.100 0.038 0.000 0.761 435 P CB 0.342 32.044 31.700 0.003 0.000 0.794 436 L N 4.992 126.319 121.223 0.173 0.000 1.997 436 L HA -0.307 4.117 4.340 0.139 0.000 0.216 436 L C 2.127 179.214 176.870 0.362 0.000 1.074 436 L CA 2.218 57.236 54.840 0.297 0.000 0.763 436 L CB -0.970 41.167 42.059 0.131 0.000 0.890 436 L HN 0.096 nan 8.230 nan 0.000 0.434 437 K N -0.492 120.008 120.400 0.166 0.000 2.362 437 K HA -0.073 4.331 4.320 0.139 0.000 0.200 437 K C 1.812 178.342 176.600 -0.116 0.000 1.046 437 K CA 1.216 57.506 56.287 0.005 0.000 0.952 437 K CB -0.652 31.834 32.500 -0.024 0.000 0.753 437 K HN 0.660 nan 8.250 nan 0.000 0.466 438 E N -0.683 119.460 120.200 -0.095 0.000 2.418 438 E HA -0.016 4.417 4.350 0.139 0.000 0.197 438 E C 0.980 177.440 176.600 -0.234 0.000 1.026 438 E CA 0.577 56.859 56.400 -0.198 0.000 0.862 438 E CB -0.174 29.370 29.700 -0.260 0.000 0.799 438 E HN 0.450 nan 8.360 nan 0.000 0.518 439 F N 0.626 120.562 119.950 -0.023 0.000 2.748 439 F HA 0.072 4.683 4.527 0.140 0.000 0.299 439 F C 1.101 176.911 175.800 0.017 0.000 1.154 439 F CA 0.316 58.355 58.000 0.065 0.000 1.446 439 F CB -0.165 38.948 39.000 0.188 0.000 1.112 439 F HN -0.097 nan 8.300 nan 0.000 0.584 440 M N 0.566 120.053 119.600 -0.188 0.000 2.239 440 M HA 0.005 4.568 4.480 0.139 0.000 0.348 440 M C 0.993 177.303 176.300 0.016 0.000 1.239 440 M CA 0.336 55.437 55.300 -0.331 0.000 1.114 440 M CB 0.794 33.009 32.600 -0.641 0.000 1.641 440 M HN 0.116 nan 8.290 nan 0.000 0.453 441 L N 0.760 122.108 121.223 0.209 0.000 2.477 441 L HA 0.163 4.586 4.340 0.139 0.000 0.220 441 L C 0.859 177.665 176.870 -0.107 0.000 1.106 441 L CA 0.109 54.983 54.840 0.057 0.000 0.851 441 L CB 0.140 42.210 42.059 0.018 0.000 0.994 441 L HN 0.735 nan 8.230 nan 0.000 0.462 442 S N -1.719 113.836 115.700 -0.242 0.000 2.579 442 S HA 0.307 4.861 4.470 0.139 0.000 0.272 442 S C -0.201 174.222 174.600 -0.295 0.000 1.141 442 S CA -0.582 57.376 58.200 -0.403 0.000 0.843 442 S CB 1.652 64.360 63.200 -0.820 0.000 1.122 442 S HN -0.032 nan 8.310 nan 0.000 0.468 443 Q N 1.451 121.136 119.800 -0.191 0.000 2.319 443 Q HA 0.185 4.608 4.340 0.139 0.000 0.202 443 Q C -0.175 175.794 176.000 -0.052 0.000 0.896 443 Q CA 0.099 55.837 55.803 -0.108 0.000 0.942 443 Q CB -0.379 28.311 28.738 -0.081 0.000 1.083 443 Q HN 0.812 nan 8.270 nan 0.000 0.510 444 D N -0.408 119.953 120.400 -0.065 0.000 2.478 444 D HA -0.092 4.632 4.640 0.139 0.000 0.234 444 D C 1.255 177.630 176.300 0.125 0.000 1.154 444 D CA 0.106 54.129 54.000 0.038 0.000 0.874 444 D CB 1.077 41.919 40.800 0.070 0.000 1.198 444 D HN -0.131 nan 8.370 nan 0.000 0.455 445 V N 2.960 122.940 119.914 0.109 0.000 2.626 445 V HA -0.144 4.059 4.120 0.139 0.000 0.252 445 V C 1.672 177.858 176.094 0.154 0.000 1.067 445 V CA 1.652 64.015 62.300 0.106 0.000 1.081 445 V CB -0.491 31.377 31.823 0.074 0.000 0.686 445 V HN 0.565 nan 8.190 nan 0.000 0.468 446 E N -0.771 119.548 120.200 0.199 0.000 2.208 446 E HA -0.143 4.290 4.350 0.139 0.000 0.193 446 E C 2.018 178.741 176.600 0.205 0.000 0.988 446 E CA 1.146 57.678 56.400 0.220 0.000 0.828 446 E CB -0.337 29.478 29.700 0.191 0.000 0.763 446 E HN 0.774 nan 8.360 nan 0.000 0.478 447 H N 0.370 119.527 119.070 0.146 0.000 2.363 447 H HA -0.039 4.601 4.556 0.139 0.000 0.301 447 H C 2.089 177.447 175.328 0.050 0.000 1.074 447 H CA 1.282 57.402 56.048 0.119 0.000 1.354 447 H CB 0.376 30.201 29.762 0.104 0.000 1.397 447 H HN 0.089 nan 8.280 nan 0.000 0.516 448 E N 0.844 121.138 120.200 0.156 0.000 2.110 448 E HA -0.111 4.322 4.350 0.139 0.000 0.193 448 E C 2.315 178.972 176.600 0.095 0.000 0.988 448 E CA 0.518 56.972 56.400 0.090 0.000 0.804 448 E CB -0.120 29.618 29.700 0.063 0.000 0.745 448 E HN 0.520 nan 8.360 nan 0.000 0.458 449 R N -0.322 120.248 120.500 0.116 0.000 2.073 449 R HA -0.075 4.348 4.340 0.139 0.000 0.234 449 R C 2.562 178.830 176.300 -0.054 0.000 1.134 449 R CA 1.536 57.731 56.100 0.160 0.000 0.952 449 R CB -0.628 29.834 30.300 0.269 0.000 0.850 449 R HN 0.217 nan 8.270 nan 0.000 0.433 450 L N 0.182 121.186 121.223 -0.365 0.000 2.012 450 L HA -0.163 4.260 4.340 0.139 0.000 0.210 450 L C 1.842 178.346 176.870 -0.610 0.000 1.073 450 L CA 1.809 56.062 54.840 -0.979 0.000 0.748 450 L CB -0.530 40.959 42.059 -0.951 0.000 0.891 450 L HN 0.019 nan 8.230 nan 0.000 0.431 451 F N -0.057 119.630 119.950 -0.438 0.000 2.325 451 F HA -0.116 4.495 4.527 0.140 0.000 0.299 451 F C 2.307 177.953 175.800 -0.256 0.000 1.090 451 F CA 1.513 59.302 58.000 -0.351 0.000 1.392 451 F CB -0.618 38.222 39.000 -0.266 0.000 1.053 451 F HN 0.306 nan 8.300 nan 0.000 0.521 452 D N -0.120 120.257 120.400 -0.039 0.000 2.117 452 D HA -0.189 4.534 4.640 0.139 0.000 0.197 452 D C 2.212 178.434 176.300 -0.130 0.000 0.987 452 D CA 0.889 54.891 54.000 0.002 0.000 0.829 452 D CB -0.062 40.832 40.800 0.158 0.000 0.961 452 D HN 0.112 nan 8.370 nan 0.000 0.460 453 L N 0.508 121.471 121.223 -0.434 0.000 2.017 453 L HA -0.055 4.368 4.340 0.139 0.000 0.208 453 L C 2.076 178.677 176.870 -0.448 0.000 1.073 453 L CA 1.522 55.956 54.840 -0.677 0.000 0.745 453 L CB -0.644 40.807 42.059 -1.014 0.000 0.894 453 L HN 0.235 nan 8.230 nan 0.000 0.432 454 I N -0.712 119.545 120.570 -0.522 0.000 2.163 454 I HA -0.374 3.880 4.170 0.139 0.000 0.243 454 I C 2.626 178.499 176.117 -0.407 0.000 1.085 454 I CA 1.833 62.810 61.300 -0.538 0.000 1.347 454 I CB -0.376 37.159 38.000 -0.775 0.000 1.044 454 I HN 0.488 nan 8.210 nan 0.000 0.408 455 Q N 1.163 120.782 119.800 -0.301 0.000 2.124 455 Q HA -0.240 4.184 4.340 0.139 0.000 0.202 455 Q C 2.147 178.056 176.000 -0.152 0.000 0.977 455 Q CA 1.594 57.279 55.803 -0.197 0.000 0.850 455 Q CB 0.104 28.784 28.738 -0.097 0.000 0.901 455 Q HN 0.427 nan 8.270 nan 0.000 0.429 456 K N -0.261 120.063 120.400 -0.126 0.000 2.097 456 K HA -0.096 4.308 4.320 0.139 0.000 0.205 456 K C 2.035 178.591 176.600 -0.073 0.000 1.050 456 K CA 1.546 57.796 56.287 -0.062 0.000 0.938 456 K CB -0.036 32.452 32.500 -0.020 0.000 0.718 456 K HN 0.293 nan 8.250 nan 0.000 0.442 457 M N 0.438 119.946 119.600 -0.153 0.000 2.296 457 M HA -0.080 4.483 4.480 0.139 0.000 0.265 457 M C 1.241 177.421 176.300 -0.199 0.000 1.064 457 M CA 1.197 56.404 55.300 -0.156 0.000 1.109 457 M CB 0.084 32.541 32.600 -0.238 0.000 1.396 457 M HN 0.074 nan 8.290 nan 0.000 0.430 458 L N 0.169 121.197 121.223 -0.324 0.000 2.728 458 L HA 0.138 4.562 4.340 0.139 0.000 0.235 458 L C 0.447 177.265 176.870 -0.087 0.000 1.197 458 L CA -0.464 54.090 54.840 -0.476 0.000 0.992 458 L CB -0.575 41.054 42.059 -0.717 0.000 1.263 458 L HN 0.110 nan 8.230 nan 0.000 0.484 459 E N 0.047 120.261 120.200 0.023 0.000 2.480 459 E HA -0.142 4.291 4.350 0.139 0.000 0.258 459 E C 0.593 177.329 176.600 0.227 0.000 0.984 459 E CA 0.432 56.891 56.400 0.098 0.000 0.930 459 E CB 0.429 30.190 29.700 0.101 0.000 0.936 459 E HN 0.129 nan 8.360 nan 0.000 0.466 460 Y N 2.299 122.723 120.300 0.207 0.000 2.145 460 Y HA -0.121 4.511 4.550 0.137 0.000 0.286 460 Y C 1.133 177.063 175.900 0.049 0.000 1.145 460 Y CA 1.858 60.028 58.100 0.117 0.000 1.148 460 Y CB -0.041 38.450 38.460 0.053 0.000 0.981 460 Y HN 0.570 nan 8.280 nan 0.000 0.507 461 D N 1.631 122.189 120.400 0.263 0.000 2.339 461 D HA 0.002 4.726 4.640 0.139 0.000 0.256 461 D C -1.824 174.567 176.300 0.152 0.000 1.214 461 D CA -1.527 52.596 54.000 0.206 0.000 0.877 461 D CB 1.403 42.370 40.800 0.279 0.000 1.111 461 D HN 0.104 nan 8.370 nan 0.000 0.478 462 P HA -0.094 nan 4.420 nan 0.000 0.223 462 P C 0.989 178.338 177.300 0.081 0.000 1.151 462 P CA 0.548 63.703 63.100 0.093 0.000 0.787 462 P CB 0.277 32.017 31.700 0.066 0.000 0.788 463 A N 1.238 124.104 122.820 0.076 0.000 1.873 463 A HA -0.150 4.253 4.320 0.139 0.000 0.215 463 A C 2.227 179.847 177.584 0.060 0.000 1.186 463 A CA 1.576 53.646 52.037 0.054 0.000 0.616 463 A CB -0.980 18.043 19.000 0.038 0.000 0.823 463 A HN 0.139 nan 8.150 nan 0.000 0.442 464 K N -0.536 119.910 120.400 0.076 0.000 2.217 464 K HA -0.034 4.370 4.320 0.139 0.000 0.202 464 K C 1.155 177.803 176.600 0.080 0.000 1.051 464 K CA 0.152 56.483 56.287 0.073 0.000 0.952 464 K CB -0.083 32.469 32.500 0.086 0.000 0.736 464 K HN 0.385 nan 8.250 nan 0.000 0.453 465 R N 2.041 122.599 120.500 0.095 0.000 2.638 465 R HA 0.005 4.428 4.340 0.139 0.000 0.268 465 R C 0.074 176.423 176.300 0.081 0.000 1.006 465 R CA -0.017 56.140 56.100 0.096 0.000 1.088 465 R CB 0.186 30.561 30.300 0.125 0.000 0.950 465 R HN 0.107 nan 8.270 nan 0.000 0.419 466 I N 3.490 124.103 120.570 0.072 0.000 2.815 466 I HA -0.096 4.157 4.170 0.139 0.000 0.291 466 I C 0.588 176.756 176.117 0.085 0.000 1.209 466 I CA 0.651 61.996 61.300 0.075 0.000 1.431 466 I CB 0.715 38.756 38.000 0.068 0.000 1.351 466 I HN 0.805 nan 8.210 nan 0.000 0.585 467 T N 4.738 119.346 114.554 0.090 0.000 2.874 467 T HA 0.284 4.718 4.350 0.139 0.000 0.281 467 T C 1.252 176.019 174.700 0.112 0.000 0.994 467 T CA -0.780 61.383 62.100 0.105 0.000 1.015 467 T CB 1.302 70.226 68.868 0.093 0.000 1.028 467 T HN 0.598 nan 8.240 nan 0.000 0.523 468 L N 0.142 121.443 121.223 0.131 0.000 2.141 468 L HA -0.008 4.416 4.340 0.139 0.000 0.209 468 L C 3.158 180.069 176.870 0.068 0.000 1.094 468 L CA 1.258 56.149 54.840 0.084 0.000 0.763 468 L CB -0.562 41.519 42.059 0.036 0.000 0.908 468 L HN 0.789 nan 8.230 nan 0.000 0.437 469 R N 0.747 121.293 120.500 0.077 0.000 2.083 469 R HA -0.208 4.215 4.340 0.139 0.000 0.237 469 R C 2.091 178.447 176.300 0.093 0.000 1.137 469 R CA 1.829 57.971 56.100 0.069 0.000 0.951 469 R CB -0.063 30.277 30.300 0.067 0.000 0.851 469 R HN 0.402 nan 8.270 nan 0.000 0.434 470 E N -0.140 120.124 120.200 0.106 0.000 2.077 470 E HA -0.164 4.269 4.350 0.139 0.000 0.193 470 E C 1.983 178.696 176.600 0.187 0.000 0.989 470 E CA 1.167 57.644 56.400 0.129 0.000 0.800 470 E CB -0.141 29.626 29.700 0.113 0.000 0.746 470 E HN 0.485 nan 8.360 nan 0.000 0.452 471 A N 1.134 124.067 122.820 0.187 0.000 1.933 471 A HA -0.154 4.250 4.320 0.139 0.000 0.218 471 A C 2.152 179.998 177.584 0.435 0.000 1.175 471 A CA 1.028 53.229 52.037 0.273 0.000 0.628 471 A CB -0.608 18.511 19.000 0.199 0.000 0.814 471 A HN 0.150 nan 8.150 nan 0.000 0.444 472 L N -1.126 120.245 121.223 0.248 0.000 2.265 472 L HA -0.121 4.302 4.340 0.139 0.000 0.215 472 L C 1.946 179.033 176.870 0.361 0.000 1.117 472 L CA 1.205 56.153 54.840 0.180 0.000 0.782 472 L CB -0.196 41.842 42.059 -0.035 0.000 0.914 472 L HN 0.310 nan 8.230 nan 0.000 0.441 473 K N -1.714 118.877 120.400 0.318 0.000 2.387 473 K HA 0.044 4.448 4.320 0.139 0.000 0.198 473 K C 0.500 177.275 176.600 0.292 0.000 1.022 473 K CA -0.197 56.248 56.287 0.264 0.000 1.128 473 K CB 0.075 32.675 32.500 0.166 0.000 0.853 473 K HN 0.199 nan 8.250 nan 0.000 0.523 474 H N 1.315 120.570 119.070 0.308 0.000 2.707 474 H HA 0.029 4.668 4.556 0.140 0.000 0.359 474 H C -1.938 173.475 175.328 0.141 0.000 1.113 474 H CA -1.360 54.801 56.048 0.189 0.000 1.422 474 H CB 1.507 31.354 29.762 0.141 0.000 1.443 474 H HN -0.163 nan 8.280 nan 0.000 0.591 475 P HA -0.205 nan 4.420 nan 0.000 0.217 475 P C 1.408 178.772 177.300 0.107 0.000 1.148 475 P CA 1.015 64.078 63.100 -0.061 0.000 0.834 475 P CB -0.192 31.395 31.700 -0.188 0.000 0.783 476 F N -0.489 119.530 119.950 0.115 0.000 2.192 476 F HA -0.192 4.418 4.527 0.139 0.000 0.301 476 F C 1.512 177.177 175.800 -0.226 0.000 1.079 476 F CA 1.439 59.351 58.000 -0.146 0.000 1.303 476 F CB -0.774 37.976 39.000 -0.417 0.000 1.024 476 F HN -0.160 nan 8.300 nan 0.000 0.494 477 F N 0.015 119.979 119.950 0.024 0.000 2.765 477 F HA 0.074 4.684 4.527 0.138 0.000 0.302 477 F C 1.909 177.609 175.800 -0.167 0.000 1.111 477 F CA 0.029 57.936 58.000 -0.155 0.000 1.359 477 F CB -0.969 38.048 39.000 0.029 0.000 1.097 477 F HN -0.116 nan 8.300 nan 0.000 0.577 478 D N 0.525 120.950 120.400 0.041 0.000 2.182 478 D HA -0.158 4.566 4.640 0.139 0.000 0.201 478 D C 2.385 178.658 176.300 -0.045 0.000 0.986 478 D CA 1.130 55.133 54.000 0.005 0.000 0.847 478 D CB -0.291 40.514 40.800 0.008 0.000 0.942 478 D HN 0.259 nan 8.370 nan 0.000 0.467 479 L N 0.095 121.270 121.223 -0.080 0.000 2.265 479 L HA -0.102 4.321 4.340 0.139 0.000 0.215 479 L C 2.101 178.904 176.870 -0.111 0.000 1.117 479 L CA 0.497 55.283 54.840 -0.089 0.000 0.782 479 L CB -0.153 41.843 42.059 -0.104 0.000 0.914 479 L HN 0.086 nan 8.230 nan 0.000 0.441 480 L N -0.333 120.795 121.223 -0.159 0.000 2.492 480 L HA -0.021 4.403 4.340 0.139 0.000 0.223 480 L C 1.714 178.468 176.870 -0.194 0.000 1.132 480 L CA -0.083 54.624 54.840 -0.221 0.000 0.850 480 L CB -0.977 40.831 42.059 -0.418 0.000 0.966 480 L HN 0.125 nan 8.230 nan 0.000 0.454 481 K N 0.000 120.321 120.400 -0.132 0.000 2.780 481 K HA 0.000 4.404 4.320 0.139 0.000 0.191 481 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 481 K CB 0.000 32.476 32.500 -0.039 0.000 1.064 481 K HN 0.000 nan 8.250 nan 0.000 0.543