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 2hbk_1_A DATA FIRST_RESID 127 DATA SEQUENCE GMVEKPQLKF KSPIDNSESH PFIPLLKEKP NALKPLSESL RLVDDDENNP DATA SEQUENCE SHYPHPYEYE IDHQEYSPEI LQIREEIPSK SWDDSVPIWV DTSTELESML DATA SEQUENCE EDLKNTKEIA VDLEHHDYRS YYGIVCLMQI STRERDYLVD TLKLRENLHI DATA SEQUENCE LNEVFTNPSI VKVFHGAFMD IIWLQRDLGL YVVGLFDTYH ASKAIGLPRH DATA SEQUENCE SLAYLLENFA NFKTSKKYQL ADWRIRPLSK PMTAAARADT HFLLNIYDQL DATA SEQUENCE RNKLIESNKL AGVLYESRNV AKRRFEYSKY RPLTPSSEVY SPIEKESPWK DATA SEQUENCE ILMYQYNIPP EREVLVRELY QWRDLIARRD DESPRFVMPN QLLAALVAYT DATA SEQUENCE PTDVIGVVSL TNGVTEHVRQ NAKLLANLIR DALRNIKNTN 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 127 G HA2 0.000 nan 3.960 nan 0.000 0.244 127 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 127 G C 0.000 174.900 174.900 -0.001 0.000 0.946 127 G CA 0.000 45.096 45.100 -0.008 0.000 0.502 128 M N -1.158 118.438 119.600 -0.006 0.000 2.447 128 M HA 0.640 5.120 4.480 -0.000 0.000 0.255 128 M C 0.457 176.744 176.300 -0.020 0.000 1.289 128 M CA -0.390 54.909 55.300 -0.001 0.000 1.128 128 M CB 0.075 32.676 32.600 0.001 0.000 1.540 128 M HN 1.211 nan 8.290 nan 0.000 0.557 129 V N 2.564 122.457 119.914 -0.033 0.000 3.585 129 V HA -0.200 3.920 4.120 -0.000 0.000 0.489 129 V C -0.006 176.047 176.094 -0.069 0.000 0.682 129 V CA 1.041 63.308 62.300 -0.055 0.000 2.013 129 V CB -1.586 30.194 31.823 -0.073 0.000 2.442 129 V HN 0.756 nan 8.190 nan 0.000 0.504 130 E N 5.521 125.682 120.200 -0.064 0.000 2.360 130 E HA 0.166 4.515 4.350 -0.000 0.000 0.269 130 E C 0.424 176.960 176.600 -0.108 0.000 1.022 130 E CA -0.723 55.633 56.400 -0.074 0.000 0.887 130 E CB 0.598 30.263 29.700 -0.058 0.000 0.990 130 E HN 0.581 nan 8.360 nan 0.000 0.426 131 K N 6.497 126.819 120.400 -0.130 0.000 2.395 131 K HA 0.012 4.332 4.320 -0.000 0.000 0.283 131 K C -1.580 174.888 176.600 -0.221 0.000 1.068 131 K CA -0.956 55.226 56.287 -0.176 0.000 1.039 131 K CB 0.485 32.880 32.500 -0.174 0.000 0.924 131 K HN 0.458 nan 8.250 nan 0.000 0.468 132 P HA -0.210 nan 4.420 nan 0.000 0.221 132 P C 0.562 177.418 177.300 -0.740 0.000 1.145 132 P CA 1.281 64.206 63.100 -0.292 0.000 0.795 132 P CB 0.375 31.997 31.700 -0.130 0.000 0.775 133 Q N 0.184 119.449 119.800 -0.892 0.000 2.096 133 Q HA -0.116 4.224 4.340 -0.000 0.000 0.204 133 Q C 2.413 177.985 176.000 -0.714 0.000 0.982 133 Q CA 1.289 56.302 55.803 -1.316 0.000 0.850 133 Q CB -1.122 27.281 28.738 -0.558 0.000 0.901 133 Q HN 0.264 nan 8.270 nan 0.000 0.422 134 L N 0.232 121.233 121.223 -0.369 0.000 2.197 134 L HA -0.240 4.100 4.340 -0.000 0.000 0.215 134 L C 2.055 178.855 176.870 -0.117 0.000 1.095 134 L CA 1.265 55.997 54.840 -0.179 0.000 0.764 134 L CB -0.325 41.660 42.059 -0.123 0.000 0.897 134 L HN 0.158 nan 8.230 nan 0.000 0.436 135 K N -0.927 119.384 120.400 -0.148 0.000 2.358 135 K HA 0.101 4.421 4.320 -0.000 0.000 0.197 135 K C 0.076 176.778 176.600 0.171 0.000 1.025 135 K CA -0.419 55.871 56.287 0.006 0.000 1.104 135 K CB 0.387 32.899 32.500 0.020 0.000 0.855 135 K HN -0.106 nan 8.250 nan 0.000 0.531 136 F N 1.406 121.369 119.950 0.021 0.000 2.518 136 F HA 0.026 4.553 4.527 -0.000 0.000 0.359 136 F C 1.590 177.406 175.800 0.027 0.000 1.118 136 F CA -0.401 57.615 58.000 0.027 0.000 1.287 136 F CB 0.687 39.708 39.000 0.035 0.000 1.132 136 F HN -0.168 nan 8.300 nan 0.000 0.587 137 K N 1.063 121.585 120.400 0.203 0.000 2.026 137 K HA -0.056 4.263 4.320 -0.000 0.000 0.208 137 K C 0.250 176.914 176.600 0.106 0.000 1.048 137 K CA 1.126 57.481 56.287 0.112 0.000 0.929 137 K CB -0.019 32.518 32.500 0.062 0.000 0.713 137 K HN 0.505 nan 8.250 nan 0.000 0.439 138 S N 2.328 118.096 115.700 0.113 0.000 2.442 138 S HA 0.363 4.833 4.470 -0.000 0.000 0.297 138 S C -2.546 172.154 174.600 0.167 0.000 1.131 138 S CA -1.373 56.890 58.200 0.105 0.000 1.092 138 S CB 1.501 64.743 63.200 0.069 0.000 0.998 138 S HN 0.198 nan 8.310 nan 0.000 0.478 139 P HA 0.217 nan 4.420 nan 0.000 0.269 139 P C -0.520 176.887 177.300 0.178 0.000 1.209 139 P CA -0.299 62.890 63.100 0.149 0.000 0.776 139 P CB 0.543 32.301 31.700 0.097 0.000 0.876 140 I N 1.648 122.336 120.570 0.196 0.000 2.638 140 I HA 0.091 4.261 4.170 -0.000 0.000 0.286 140 I C 0.685 176.907 176.117 0.176 0.000 1.088 140 I CA 0.412 61.846 61.300 0.223 0.000 1.397 140 I CB 0.343 38.481 38.000 0.231 0.000 1.414 140 I HN 0.363 nan 8.210 nan 0.000 0.566 141 D N 4.102 124.634 120.400 0.220 0.000 2.473 141 D HA 0.241 4.881 4.640 -0.000 0.000 0.253 141 D C -0.369 176.044 176.300 0.189 0.000 1.233 141 D CA -0.484 53.619 54.000 0.172 0.000 0.908 141 D CB 0.614 41.528 40.800 0.190 0.000 1.170 141 D HN 0.443 nan 8.370 nan 0.000 0.558 142 N N 1.251 119.980 118.700 0.049 0.000 2.230 142 N HA -0.019 4.721 4.740 -0.000 0.000 0.202 142 N C 1.575 176.990 175.510 -0.158 0.000 1.119 142 N CA 0.155 53.157 53.050 -0.079 0.000 0.851 142 N CB 0.574 38.837 38.487 -0.373 0.000 0.990 142 N HN 0.386 nan 8.380 nan 0.000 0.497 143 S N 1.505 117.153 115.700 -0.087 0.000 2.370 143 S HA -0.242 4.227 4.470 -0.000 0.000 0.226 143 S C 0.892 175.420 174.600 -0.119 0.000 1.033 143 S CA 1.156 59.305 58.200 -0.086 0.000 1.011 143 S CB -0.190 63.004 63.200 -0.010 0.000 0.852 143 S HN 0.428 nan 8.310 nan 0.000 0.457 144 E N 0.283 120.363 120.200 -0.199 0.000 2.358 144 E HA -0.172 4.178 4.350 -0.000 0.000 0.246 144 E C 0.569 177.135 176.600 -0.056 0.000 1.127 144 E CA 0.508 56.706 56.400 -0.337 0.000 0.726 144 E CB -1.672 27.856 29.700 -0.286 0.000 1.272 144 E HN 0.814 nan 8.360 nan 0.000 0.390 145 S N -0.026 115.702 115.700 0.047 0.000 2.593 145 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 145 S C 0.456 175.285 174.600 0.381 0.000 0.966 145 S CA 0.497 58.827 58.200 0.215 0.000 0.914 145 S CB -0.020 63.304 63.200 0.206 0.000 0.776 145 S HN 0.533 nan 8.310 nan 0.000 0.523 146 H N -2.164 117.088 119.070 0.303 0.000 3.064 146 H HA 0.515 5.071 4.556 -0.000 0.000 0.352 146 H C -3.828 171.569 175.328 0.115 0.000 1.260 146 H CA -2.072 54.044 56.048 0.114 0.000 1.160 146 H CB 0.079 29.899 29.762 0.096 0.000 1.879 146 H HN -0.122 nan 8.280 nan 0.000 0.544 147 P HA -0.008 nan 4.420 nan 0.000 0.268 147 P C -0.002 177.463 177.300 0.274 0.000 1.208 147 P CA -0.154 62.853 63.100 -0.154 0.000 0.777 147 P CB 0.221 31.734 31.700 -0.312 0.000 0.875 148 F N 3.204 123.150 119.950 -0.007 0.000 2.623 148 F HA 0.023 4.550 4.527 -0.000 0.000 0.386 148 F C -0.097 175.772 175.800 0.115 0.000 1.068 148 F CA 0.502 58.410 58.000 -0.153 0.000 1.265 148 F CB -0.224 38.458 39.000 -0.532 0.000 1.026 148 F HN 0.105 nan 8.300 nan 0.000 0.568 149 I N 8.503 128.488 120.570 -0.974 0.000 2.362 149 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 149 I C -2.074 173.284 176.117 -1.266 0.000 0.994 149 I CA -2.245 58.478 61.300 -0.962 0.000 1.158 149 I CB 1.567 39.248 38.000 -0.532 0.000 1.315 149 I HN 0.454 nan 8.210 nan 0.000 0.451 150 P HA 0.042 nan 4.420 nan 0.000 0.263 150 P C 0.497 177.696 177.300 -0.169 0.000 1.195 150 P CA 0.052 63.001 63.100 -0.251 0.000 0.762 150 P CB 0.814 32.507 31.700 -0.012 0.000 0.799 151 L N 1.907 123.138 121.223 0.012 0.000 2.622 151 L HA -0.018 4.321 4.340 -0.000 0.000 0.233 151 L C 1.326 178.203 176.870 0.013 0.000 1.156 151 L CA -0.035 54.806 54.840 0.002 0.000 0.866 151 L CB -0.525 41.572 42.059 0.063 0.000 0.980 151 L HN 0.327 nan 8.230 nan 0.000 0.448 152 L N 0.744 122.018 121.223 0.086 0.000 2.500 152 L HA -0.012 4.327 4.340 -0.000 0.000 0.272 152 L C 0.986 177.842 176.870 -0.023 0.000 1.149 152 L CA 0.734 55.629 54.840 0.092 0.000 0.897 152 L CB 0.483 42.643 42.059 0.169 0.000 1.178 152 L HN -0.054 nan 8.230 nan 0.000 0.473 153 K N 2.209 122.574 120.400 -0.059 0.000 2.287 153 K HA 0.259 4.579 4.320 -0.000 0.000 0.199 153 K C -0.092 176.479 176.600 -0.048 0.000 1.061 153 K CA 0.627 56.862 56.287 -0.086 0.000 0.976 153 K CB 0.342 32.755 32.500 -0.144 0.000 0.898 153 K HN 0.650 nan 8.250 nan 0.000 0.492 154 E N 0.165 120.363 120.200 -0.004 0.000 2.263 154 E HA 0.306 4.656 4.350 -0.000 0.000 0.264 154 E C -0.931 175.711 176.600 0.071 0.000 0.923 154 E CA -0.692 55.727 56.400 0.033 0.000 0.802 154 E CB 1.979 31.723 29.700 0.074 0.000 1.228 154 E HN -0.194 nan 8.360 nan 0.000 0.417 155 K N 2.868 123.299 120.400 0.052 0.000 2.895 155 K HA 0.246 4.566 4.320 -0.000 0.000 0.191 155 K C -2.618 174.054 176.600 0.120 0.000 1.117 155 K CA -1.625 54.704 56.287 0.069 0.000 0.988 155 K CB 0.823 33.233 32.500 -0.150 0.000 1.181 155 K HN 0.279 nan 8.250 nan 0.000 0.598 156 P HA 0.074 nan 4.420 nan 0.000 0.272 156 P C -0.724 176.708 177.300 0.220 0.000 1.240 156 P CA 0.095 63.291 63.100 0.160 0.000 0.791 156 P CB 0.417 32.197 31.700 0.135 0.000 0.978 157 N N -2.789 116.000 118.700 0.150 0.000 2.725 157 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 157 N C 0.057 175.679 175.510 0.188 0.000 1.103 157 N CA 1.126 54.269 53.050 0.155 0.000 0.707 157 N CB -1.853 36.731 38.487 0.162 0.000 1.043 157 N HN 0.689 nan 8.380 nan 0.000 0.553 158 A N 0.030 122.922 122.820 0.121 0.000 2.354 158 A HA 0.546 4.866 4.320 -0.000 0.000 0.269 158 A C 1.338 178.955 177.584 0.055 0.000 1.109 158 A CA -0.296 51.775 52.037 0.057 0.000 0.800 158 A CB 0.561 19.547 19.000 -0.023 0.000 1.045 158 A HN 0.284 nan 8.150 nan 0.000 0.489 159 L N 0.707 121.973 121.223 0.072 0.000 2.547 159 L HA 0.266 4.606 4.340 -0.000 0.000 0.218 159 L C 1.047 177.899 176.870 -0.030 0.000 1.048 159 L CA 0.539 55.442 54.840 0.105 0.000 0.859 159 L CB 0.172 42.405 42.059 0.290 0.000 1.128 159 L HN 0.730 nan 8.230 nan 0.000 0.483 160 K N 1.497 121.826 120.400 -0.117 0.000 2.394 160 K HA 0.365 4.685 4.320 -0.000 0.000 0.260 160 K C -2.473 174.010 176.600 -0.195 0.000 0.967 160 K CA -1.951 54.165 56.287 -0.284 0.000 0.855 160 K CB 1.788 33.975 32.500 -0.521 0.000 1.101 160 K HN -0.268 nan 8.250 nan 0.000 0.433 161 P HA -0.178 nan 4.420 nan 0.000 0.267 161 P C 0.425 177.636 177.300 -0.148 0.000 1.175 161 P CA -0.057 62.965 63.100 -0.129 0.000 0.763 161 P CB 0.439 32.075 31.700 -0.107 0.000 0.795 162 L N 2.761 123.902 121.223 -0.137 0.000 2.362 162 L HA -0.135 4.205 4.340 -0.000 0.000 0.219 162 L C 1.830 178.630 176.870 -0.115 0.000 1.134 162 L CA 1.672 56.423 54.840 -0.148 0.000 0.807 162 L CB -1.135 40.847 42.059 -0.127 0.000 0.927 162 L HN 0.252 nan 8.230 nan 0.000 0.447 163 S N 0.091 115.733 115.700 -0.098 0.000 2.392 163 S HA -0.280 4.190 4.470 -0.000 0.000 0.225 163 S C 1.731 176.285 174.600 -0.078 0.000 1.041 163 S CA 1.996 60.149 58.200 -0.079 0.000 1.100 163 S CB -0.506 62.650 63.200 -0.074 0.000 1.029 163 S HN 0.604 nan 8.310 nan 0.000 0.424 164 E N 1.046 121.190 120.200 -0.093 0.000 2.160 164 E HA -0.108 4.241 4.350 -0.000 0.000 0.195 164 E C 2.333 178.888 176.600 -0.074 0.000 0.991 164 E CA 1.166 57.513 56.400 -0.088 0.000 0.810 164 E CB -0.223 29.405 29.700 -0.119 0.000 0.742 164 E HN 0.365 nan 8.360 nan 0.000 0.466 165 S N 1.106 116.751 115.700 -0.092 0.000 2.359 165 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 165 S C 0.984 175.575 174.600 -0.016 0.000 1.038 165 S CA 0.621 58.775 58.200 -0.077 0.000 1.051 165 S CB -0.221 62.895 63.200 -0.141 0.000 0.944 165 S HN 0.161 nan 8.310 nan 0.000 0.433 166 L N 3.477 124.683 121.223 -0.029 0.000 2.401 166 L HA 0.274 4.613 4.340 -0.000 0.000 0.283 166 L C 0.512 177.442 176.870 0.100 0.000 1.151 166 L CA -0.009 54.842 54.840 0.019 0.000 0.942 166 L CB -0.415 41.599 42.059 -0.074 0.000 1.283 166 L HN 0.290 nan 8.230 nan 0.000 0.442 167 R N 3.584 124.202 120.500 0.197 0.000 3.757 167 R HA 0.743 5.083 4.340 -0.000 0.000 0.109 167 R C -1.009 175.262 176.300 -0.048 0.000 1.342 167 R CA -0.603 55.545 56.100 0.079 0.000 1.027 167 R CB 0.269 30.562 30.300 -0.011 0.000 1.038 167 R HN 0.314 nan 8.270 nan 0.000 0.403 168 L N -0.883 120.228 121.223 -0.186 0.000 3.119 168 L HA 0.297 4.636 4.340 -0.000 0.000 0.242 168 L C -2.043 174.627 176.870 -0.332 0.000 0.978 168 L CA -0.451 54.130 54.840 -0.430 0.000 1.065 168 L CB 1.903 43.694 42.059 -0.447 0.000 1.502 168 L HN 0.241 nan 8.230 nan 0.000 0.405 169 V N 3.007 122.653 119.914 -0.447 0.000 2.554 169 V HA 0.324 4.443 4.120 -0.000 0.000 0.258 169 V C -0.773 175.130 176.094 -0.319 0.000 0.919 169 V CA -0.916 61.145 62.300 -0.398 0.000 0.910 169 V CB 0.834 32.288 31.823 -0.615 0.000 1.100 169 V HN 0.729 nan 8.190 nan 0.000 0.491 170 D N 2.428 122.702 120.400 -0.209 0.000 2.777 170 D HA -0.110 4.530 4.640 -0.000 0.000 0.218 170 D C 0.348 176.597 176.300 -0.086 0.000 1.153 170 D CA 0.924 54.842 54.000 -0.136 0.000 0.846 170 D CB 0.800 41.543 40.800 -0.095 0.000 1.209 170 D HN 0.441 nan 8.370 nan 0.000 0.517 171 D N 1.756 122.127 120.400 -0.048 0.000 2.923 171 D HA -0.136 4.504 4.640 -0.000 0.000 0.220 171 D C 0.620 176.922 176.300 0.003 0.000 1.099 171 D CA 0.910 54.909 54.000 -0.002 0.000 0.807 171 D CB 0.664 41.470 40.800 0.009 0.000 1.155 171 D HN 0.418 nan 8.370 nan 0.000 0.524 172 D N 1.523 121.939 120.400 0.026 0.000 2.772 172 D HA 0.095 4.734 4.640 -0.000 0.000 0.255 172 D C 0.731 177.047 176.300 0.025 0.000 1.206 172 D CA 0.202 54.217 54.000 0.025 0.000 1.126 172 D CB 0.689 41.515 40.800 0.043 0.000 1.012 172 D HN 0.229 nan 8.370 nan 0.000 0.322 173 E N -1.373 118.843 120.200 0.028 0.000 2.684 173 E HA 0.182 4.532 4.350 -0.000 0.000 0.204 173 E C 1.128 177.742 176.600 0.024 0.000 0.900 173 E CA -0.092 56.322 56.400 0.022 0.000 1.481 173 E CB -0.135 29.575 29.700 0.016 0.000 1.468 173 E HN 0.167 nan 8.360 nan 0.000 0.778 174 N N 0.574 119.290 118.700 0.027 0.000 2.251 174 N HA 0.014 4.754 4.740 -0.000 0.000 0.181 174 N C -0.533 174.994 175.510 0.029 0.000 1.019 174 N CA 0.726 53.790 53.050 0.022 0.000 0.862 174 N CB 0.217 38.717 38.487 0.021 0.000 0.992 174 N HN 0.001 nan 8.380 nan 0.000 0.429 175 N N 1.890 120.622 118.700 0.053 0.000 2.518 175 N HA 0.348 5.088 4.740 -0.000 0.000 0.254 175 N C -2.587 173.004 175.510 0.135 0.000 0.979 175 N CA -1.237 51.863 53.050 0.083 0.000 0.930 175 N CB 2.201 40.758 38.487 0.116 0.000 1.152 175 N HN 0.223 nan 8.380 nan 0.000 0.505 176 P HA 0.006 nan 4.420 nan 0.000 0.273 176 P C 0.174 177.584 177.300 0.183 0.000 1.250 176 P CA -0.274 62.908 63.100 0.137 0.000 0.793 176 P CB 0.627 32.420 31.700 0.155 0.000 1.011 177 S N 0.582 116.322 115.700 0.066 0.000 2.553 177 S HA 0.035 4.505 4.470 -0.000 0.000 0.293 177 S C 0.130 174.710 174.600 -0.033 0.000 1.296 177 S CA 0.395 58.553 58.200 -0.071 0.000 1.046 177 S CB -0.775 62.345 63.200 -0.132 0.000 0.810 177 S HN 0.857 nan 8.310 nan 0.000 0.505 178 H N 0.878 119.824 119.070 -0.207 0.000 2.921 178 H HA 0.206 4.762 4.556 -0.000 0.000 0.287 178 H C -2.089 173.087 175.328 -0.253 0.000 1.434 178 H CA -0.807 55.121 56.048 -0.200 0.000 1.178 178 H CB -0.325 29.410 29.762 -0.045 0.000 1.836 178 H HN 0.548 nan 8.280 nan 0.000 0.495 179 Y N 1.487 121.854 120.300 0.111 0.000 2.310 179 Y HA 0.374 4.924 4.550 -0.000 0.000 0.326 179 Y C -1.868 174.165 175.900 0.222 0.000 1.151 179 Y CA -1.413 56.725 58.100 0.063 0.000 1.195 179 Y CB 1.176 39.653 38.460 0.028 0.000 1.210 179 Y HN 0.375 nan 8.280 nan 0.000 0.483 180 P HA 0.094 nan 4.420 nan 0.000 0.280 180 P C -1.117 176.345 177.300 0.270 0.000 1.272 180 P CA -0.515 62.756 63.100 0.286 0.000 0.819 180 P CB 0.910 32.713 31.700 0.171 0.000 1.122 181 H N 1.438 120.601 119.070 0.154 0.000 3.082 181 H HA 0.096 4.652 4.556 -0.000 0.000 0.275 181 H C -1.318 174.009 175.328 -0.002 0.000 1.032 181 H CA -1.317 54.803 56.048 0.120 0.000 1.477 181 H CB 0.303 30.150 29.762 0.142 0.000 1.520 181 H HN 0.207 nan 8.280 nan 0.000 0.521 182 P HA -0.187 nan 4.420 nan 0.000 0.222 182 P C -0.365 176.799 177.300 -0.227 0.000 1.142 182 P CA 1.441 64.440 63.100 -0.168 0.000 0.788 182 P CB 0.119 31.558 31.700 -0.435 0.000 0.767 183 Y N -2.128 118.232 120.300 0.100 0.000 2.682 183 Y HA 0.177 4.727 4.550 -0.000 0.000 0.251 183 Y C 1.940 177.765 175.900 -0.126 0.000 1.172 183 Y CA -0.429 57.671 58.100 0.001 0.000 1.186 183 Y CB 0.011 38.502 38.460 0.050 0.000 1.216 183 Y HN -0.069 nan 8.280 nan 0.000 0.540 184 E N -0.054 120.110 120.200 -0.060 0.000 2.058 184 E HA -0.307 4.043 4.350 -0.000 0.000 0.194 184 E C 1.649 178.259 176.600 0.016 0.000 0.997 184 E CA 1.800 58.123 56.400 -0.128 0.000 0.801 184 E CB -0.138 29.553 29.700 -0.015 0.000 0.746 184 E HN 0.571 nan 8.360 nan 0.000 0.450 185 Y N 2.286 122.557 120.300 -0.048 0.000 2.070 185 Y HA -0.281 4.268 4.550 -0.000 0.000 0.280 185 Y C 2.292 178.197 175.900 0.009 0.000 1.148 185 Y CA 2.460 60.525 58.100 -0.058 0.000 1.125 185 Y CB -0.295 38.066 38.460 -0.164 0.000 0.975 185 Y HN 0.128 nan 8.280 nan 0.000 0.492 186 E N 0.506 120.747 120.200 0.068 0.000 2.070 186 E HA -0.270 4.079 4.350 -0.000 0.000 0.197 186 E C 2.378 178.954 176.600 -0.040 0.000 1.004 186 E CA 2.010 58.427 56.400 0.028 0.000 0.805 186 E CB -1.169 28.655 29.700 0.206 0.000 0.744 186 E HN 0.647 nan 8.360 nan 0.000 0.451 187 I N 1.678 122.233 120.570 -0.025 0.000 2.399 187 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 187 I C 1.745 177.802 176.117 -0.100 0.000 1.146 187 I CA 1.452 62.701 61.300 -0.085 0.000 1.412 187 I CB -0.270 37.666 38.000 -0.106 0.000 1.076 187 I HN -0.005 nan 8.210 nan 0.000 0.432 188 D N -0.798 119.560 120.400 -0.071 0.000 2.240 188 D HA -0.073 4.567 4.640 -0.000 0.000 0.206 188 D C 1.927 178.122 176.300 -0.174 0.000 0.963 188 D CA 1.158 55.115 54.000 -0.071 0.000 0.863 188 D CB 0.051 40.854 40.800 0.005 0.000 0.973 188 D HN 0.417 nan 8.370 nan 0.000 0.501 189 H N 0.128 118.977 119.070 -0.368 0.000 2.476 189 H HA 0.180 4.736 4.556 -0.000 0.000 0.292 189 H C 0.499 175.700 175.328 -0.211 0.000 1.019 189 H CA 0.164 56.011 56.048 -0.336 0.000 1.330 189 H CB 0.022 29.436 29.762 -0.580 0.000 1.451 189 H HN -0.091 nan 8.280 nan 0.000 0.535 190 Q N 2.356 122.111 119.800 -0.075 0.000 2.262 190 Q HA -0.049 4.291 4.340 -0.000 0.000 0.298 190 Q C -0.181 175.726 176.000 -0.155 0.000 1.083 190 Q CA 0.631 56.381 55.803 -0.089 0.000 0.962 190 Q CB 0.192 28.872 28.738 -0.097 0.000 1.104 190 Q HN 0.567 nan 8.270 nan 0.000 0.376 191 E N 2.019 122.167 120.200 -0.087 0.000 2.383 191 E HA 0.060 4.410 4.350 -0.000 0.000 0.264 191 E C -0.629 175.929 176.600 -0.070 0.000 1.050 191 E CA -0.158 56.208 56.400 -0.057 0.000 0.896 191 E CB 0.505 30.209 29.700 0.007 0.000 0.982 191 E HN 0.347 nan 8.360 nan 0.000 0.424 192 Y N 0.691 121.007 120.300 0.027 0.000 2.299 192 Y HA -0.002 4.548 4.550 -0.000 0.000 0.335 192 Y C 0.713 176.636 175.900 0.039 0.000 1.287 192 Y CA -0.143 57.981 58.100 0.040 0.000 1.424 192 Y CB 0.861 39.353 38.460 0.053 0.000 1.326 192 Y HN 0.353 nan 8.280 nan 0.000 0.567 193 S N 4.468 120.333 115.700 0.275 0.000 2.498 193 S HA 0.048 4.518 4.470 -0.000 0.000 0.281 193 S C -1.775 172.903 174.600 0.131 0.000 1.265 193 S CA -0.921 57.373 58.200 0.157 0.000 1.071 193 S CB 0.619 63.902 63.200 0.139 0.000 0.894 193 S HN 0.494 nan 8.310 nan 0.000 0.491 194 P HA -0.187 nan 4.420 nan 0.000 0.220 194 P C 1.209 178.537 177.300 0.047 0.000 1.144 194 P CA 0.903 64.041 63.100 0.064 0.000 0.800 194 P CB 0.023 31.752 31.700 0.048 0.000 0.772 195 E N -0.880 119.350 120.200 0.049 0.000 2.494 195 E HA -0.016 4.333 4.350 -0.000 0.000 0.193 195 E C 1.565 178.181 176.600 0.027 0.000 1.074 195 E CA 0.162 56.581 56.400 0.031 0.000 0.867 195 E CB -0.663 29.056 29.700 0.032 0.000 0.924 195 E HN 0.329 nan 8.360 nan 0.000 0.502 196 I N 0.259 120.856 120.570 0.044 0.000 3.265 196 I HA -0.004 4.166 4.170 -0.000 0.000 0.282 196 I C 1.648 177.757 176.117 -0.014 0.000 1.207 196 I CA 0.112 61.431 61.300 0.032 0.000 1.449 196 I CB 0.377 38.418 38.000 0.069 0.000 1.121 196 I HN 0.084 nan 8.210 nan 0.000 0.442 197 L N 0.657 121.880 121.223 0.000 0.000 2.591 197 L HA 0.124 4.464 4.340 -0.000 0.000 0.228 197 L C 0.267 177.126 176.870 -0.018 0.000 1.133 197 L CA 0.169 55.004 54.840 -0.008 0.000 0.880 197 L CB -0.299 41.765 42.059 0.010 0.000 1.033 197 L HN 0.239 nan 8.230 nan 0.000 0.450 198 Q N 0.633 120.418 119.800 -0.025 0.000 2.256 198 Q HA 0.442 4.782 4.340 -0.000 0.000 0.257 198 Q C -0.442 175.525 176.000 -0.056 0.000 0.936 198 Q CA -0.509 55.275 55.803 -0.030 0.000 0.903 198 Q CB 2.665 31.392 28.738 -0.019 0.000 1.263 198 Q HN 0.167 nan 8.270 nan 0.000 0.440 199 I N 3.005 123.544 120.570 -0.052 0.000 2.517 199 I HA 0.080 4.250 4.170 -0.000 0.000 0.285 199 I C 0.355 176.434 176.117 -0.064 0.000 1.106 199 I CA 0.521 61.781 61.300 -0.067 0.000 1.402 199 I CB 0.193 38.163 38.000 -0.049 0.000 1.399 199 I HN 0.397 nan 8.210 nan 0.000 0.535 200 R N 4.309 124.756 120.500 -0.087 0.000 2.803 200 R HA 0.386 4.726 4.340 -0.000 0.000 0.276 200 R C -0.855 175.402 176.300 -0.071 0.000 0.978 200 R CA -1.107 54.950 56.100 -0.071 0.000 0.939 200 R CB 1.800 32.056 30.300 -0.074 0.000 1.179 200 R HN 0.440 nan 8.270 nan 0.000 0.472 201 E N 2.541 122.712 120.200 -0.048 0.000 2.417 201 E HA -0.041 4.309 4.350 -0.000 0.000 0.261 201 E C -0.274 176.297 176.600 -0.048 0.000 1.000 201 E CA 0.252 56.628 56.400 -0.039 0.000 0.919 201 E CB 0.355 30.041 29.700 -0.024 0.000 0.955 201 E HN 0.319 nan 8.360 nan 0.000 0.455 202 E N 3.025 123.194 120.200 -0.052 0.000 2.404 202 E HA 0.138 4.487 4.350 -0.000 0.000 0.261 202 E C -0.285 176.297 176.600 -0.029 0.000 1.074 202 E CA -0.143 56.223 56.400 -0.057 0.000 0.917 202 E CB 0.738 30.406 29.700 -0.054 0.000 0.965 202 E HN 0.394 nan 8.360 nan 0.000 0.433 203 I N 2.732 123.287 120.570 -0.024 0.000 2.354 203 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 203 I C -2.208 173.907 176.117 -0.003 0.000 1.007 203 I CA -2.611 58.682 61.300 -0.011 0.000 1.167 203 I CB 1.515 39.507 38.000 -0.012 0.000 1.320 203 I HN 0.337 nan 8.210 nan 0.000 0.458 204 P HA 0.048 nan 4.420 nan 0.000 0.268 204 P C -0.377 176.926 177.300 0.005 0.000 1.208 204 P CA -0.016 63.101 63.100 0.029 0.000 0.777 204 P CB 0.471 32.196 31.700 0.042 0.000 0.875 205 S N 1.913 117.621 115.700 0.014 0.000 2.572 205 S HA 0.099 4.569 4.470 -0.000 0.000 0.279 205 S C 0.419 174.978 174.600 -0.069 0.000 1.341 205 S CA -0.392 57.743 58.200 -0.108 0.000 1.043 205 S CB 0.067 63.191 63.200 -0.127 0.000 0.887 205 S HN 0.246 nan 8.310 nan 0.000 0.516 206 K N 1.727 122.045 120.400 -0.138 0.000 2.319 206 K HA 0.105 4.425 4.320 -0.000 0.000 0.265 206 K C 0.598 177.277 176.600 0.131 0.000 1.000 206 K CA -0.088 56.192 56.287 -0.011 0.000 0.943 206 K CB 0.503 32.983 32.500 -0.035 0.000 0.950 206 K HN 0.607 nan 8.250 nan 0.000 0.485 207 S N 2.801 118.584 115.700 0.138 0.000 2.525 207 S HA -0.059 4.410 4.470 -0.000 0.000 0.285 207 S C 1.339 176.077 174.600 0.231 0.000 1.283 207 S CA -0.488 57.830 58.200 0.197 0.000 1.072 207 S CB -0.027 63.251 63.200 0.130 0.000 0.867 207 S HN 0.625 nan 8.310 nan 0.000 0.492 208 W N 4.970 126.298 121.300 0.047 0.000 2.304 208 W HA -0.190 4.469 4.660 -0.000 0.000 0.315 208 W C 0.851 177.323 176.519 -0.080 0.000 1.233 208 W CA 2.091 59.346 57.345 -0.150 0.000 1.261 208 W CB -0.397 28.960 29.460 -0.172 0.000 1.150 208 W HN 0.787 nan 8.180 nan 0.000 0.494 209 D N -0.067 120.487 120.400 0.257 0.000 2.312 209 D HA -0.121 4.518 4.640 -0.000 0.000 0.211 209 D C 1.182 177.510 176.300 0.047 0.000 0.964 209 D CA 1.040 55.130 54.000 0.150 0.000 0.877 209 D CB -0.477 40.419 40.800 0.161 0.000 0.924 209 D HN 0.148 nan 8.370 nan 0.000 0.515 210 D N 0.139 120.560 120.400 0.035 0.000 2.378 210 D HA -0.035 4.605 4.640 -0.000 0.000 0.222 210 D C 0.586 176.861 176.300 -0.042 0.000 0.980 210 D CA 0.469 54.472 54.000 0.004 0.000 0.907 210 D CB 0.240 41.050 40.800 0.016 0.000 0.899 210 D HN 0.159 nan 8.370 nan 0.000 0.527 211 S N -1.509 114.136 115.700 -0.093 0.000 2.588 211 S HA 0.539 5.008 4.470 -0.000 0.000 0.269 211 S C -0.711 173.765 174.600 -0.206 0.000 1.157 211 S CA -0.975 57.142 58.200 -0.137 0.000 0.824 211 S CB 1.550 64.657 63.200 -0.155 0.000 1.126 211 S HN -0.073 nan 8.310 nan 0.000 0.464 212 V N -1.195 118.611 119.914 -0.181 0.000 2.732 212 V HA 0.848 4.968 4.120 -0.000 0.000 0.310 212 V C -2.636 173.323 176.094 -0.226 0.000 1.053 212 V CA -2.449 59.736 62.300 -0.191 0.000 0.957 212 V CB 0.896 32.657 31.823 -0.104 0.000 1.018 212 V HN 0.901 nan 8.190 nan 0.000 0.452 213 P HA 0.378 nan 4.420 nan 0.000 0.275 213 P C -0.500 176.742 177.300 -0.097 0.000 1.227 213 P CA -0.120 62.858 63.100 -0.203 0.000 0.781 213 P CB 0.892 32.500 31.700 -0.153 0.000 0.906 214 I N 3.360 123.838 120.570 -0.154 0.000 2.308 214 I HA 0.135 4.305 4.170 -0.000 0.000 0.293 214 I C 0.957 177.150 176.117 0.126 0.000 1.078 214 I CA -0.528 60.745 61.300 -0.046 0.000 1.292 214 I CB 0.264 38.146 38.000 -0.196 0.000 1.423 214 I HN 0.356 nan 8.210 nan 0.000 0.493 215 W N 7.991 129.291 121.300 0.001 0.000 2.303 215 W HA 0.325 4.985 4.660 -0.000 0.000 0.318 215 W C -1.294 175.257 176.519 0.053 0.000 1.362 215 W CA -0.286 57.076 57.345 0.029 0.000 1.234 215 W CB 1.086 30.554 29.460 0.013 0.000 1.248 215 W HN 0.140 nan 8.180 nan 0.000 0.546 216 V N 7.583 127.175 119.914 -0.536 0.000 2.349 216 V HA 0.075 4.195 4.120 -0.000 0.000 0.284 216 V C -0.004 175.804 176.094 -0.477 0.000 1.014 216 V CA -0.319 61.775 62.300 -0.343 0.000 0.826 216 V CB 1.404 33.092 31.823 -0.225 0.000 1.009 216 V HN 0.594 nan 8.190 nan 0.000 0.431 217 D N 1.835 122.103 120.400 -0.220 0.000 2.651 217 D HA 0.128 4.768 4.640 -0.000 0.000 0.280 217 D C 0.152 176.447 176.300 -0.007 0.000 1.496 217 D CA 0.083 54.022 54.000 -0.103 0.000 0.792 217 D CB 0.732 41.586 40.800 0.090 0.000 1.144 217 D HN 0.565 nan 8.370 nan 0.000 0.470 218 T N -3.024 111.515 114.554 -0.025 0.000 2.916 218 T HA 0.430 4.780 4.350 -0.000 0.000 0.305 218 T C 1.175 175.852 174.700 -0.038 0.000 1.119 218 T CA -0.030 62.065 62.100 -0.009 0.000 1.008 218 T CB 1.680 70.558 68.868 0.017 0.000 1.129 218 T HN -0.091 nan 8.240 nan 0.000 0.480 219 S N 1.309 116.988 115.700 -0.036 0.000 2.420 219 S HA -0.217 4.253 4.470 -0.000 0.000 0.237 219 S C 2.011 176.579 174.600 -0.053 0.000 1.023 219 S CA 1.848 60.016 58.200 -0.053 0.000 0.991 219 S CB -1.460 61.716 63.200 -0.039 0.000 0.792 219 S HN 1.080 nan 8.310 nan 0.000 0.488 220 T N 0.293 114.827 114.554 -0.032 0.000 2.851 220 T HA 0.050 4.400 4.350 -0.000 0.000 0.262 220 T C 1.664 176.345 174.700 -0.031 0.000 1.043 220 T CA 0.996 63.080 62.100 -0.027 0.000 1.140 220 T CB -0.568 68.294 68.868 -0.009 0.000 0.872 220 T HN 0.531 nan 8.240 nan 0.000 0.446 221 E N 0.967 121.151 120.200 -0.025 0.000 2.110 221 E HA -0.029 4.321 4.350 -0.000 0.000 0.193 221 E C 2.084 178.643 176.600 -0.068 0.000 0.988 221 E CA 0.933 57.320 56.400 -0.022 0.000 0.804 221 E CB -0.304 29.392 29.700 -0.006 0.000 0.745 221 E HN 0.304 nan 8.360 nan 0.000 0.458 222 L N 1.467 122.631 121.223 -0.098 0.000 2.083 222 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 222 L C 2.219 179.000 176.870 -0.150 0.000 1.083 222 L CA 1.821 56.571 54.840 -0.149 0.000 0.752 222 L CB -0.210 41.756 42.059 -0.156 0.000 0.899 222 L HN -0.028 nan 8.230 nan 0.000 0.433 223 E N -0.576 119.558 120.200 -0.109 0.000 2.072 223 E HA -0.166 4.183 4.350 -0.000 0.000 0.191 223 E C 2.270 178.818 176.600 -0.087 0.000 0.985 223 E CA 1.452 57.794 56.400 -0.097 0.000 0.801 223 E CB -0.259 29.401 29.700 -0.068 0.000 0.750 223 E HN 0.694 nan 8.360 nan 0.000 0.452 224 S N 0.185 115.845 115.700 -0.068 0.000 2.355 224 S HA -0.238 4.231 4.470 -0.000 0.000 0.222 224 S C 2.212 176.765 174.600 -0.077 0.000 1.031 224 S CA 1.350 59.523 58.200 -0.045 0.000 0.993 224 S CB -0.584 62.611 63.200 -0.007 0.000 0.859 224 S HN 0.420 nan 8.310 nan 0.000 0.453 225 M N 1.013 120.523 119.600 -0.151 0.000 2.080 225 M HA -0.082 4.398 4.480 -0.000 0.000 0.260 225 M C 2.214 178.338 176.300 -0.293 0.000 1.068 225 M CA 1.785 56.870 55.300 -0.357 0.000 1.109 225 M CB -0.409 31.811 32.600 -0.635 0.000 1.342 225 M HN 0.420 nan 8.290 nan 0.000 0.405 226 L N 0.969 122.057 121.223 -0.225 0.000 2.013 226 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 226 L C 2.004 178.809 176.870 -0.108 0.000 1.073 226 L CA 2.151 56.890 54.840 -0.169 0.000 0.753 226 L CB -0.961 41.006 42.059 -0.153 0.000 0.890 226 L HN 0.330 nan 8.230 nan 0.000 0.432 227 E N -0.323 119.826 120.200 -0.084 0.000 2.110 227 E HA -0.236 4.114 4.350 -0.000 0.000 0.193 227 E C 1.892 178.472 176.600 -0.034 0.000 0.988 227 E CA 1.314 57.685 56.400 -0.047 0.000 0.804 227 E CB -0.305 29.375 29.700 -0.034 0.000 0.745 227 E HN 0.711 nan 8.360 nan 0.000 0.458 228 D N -0.736 119.640 120.400 -0.041 0.000 2.123 228 D HA -0.073 4.567 4.640 -0.000 0.000 0.200 228 D C 1.795 178.087 176.300 -0.013 0.000 0.976 228 D CA 0.765 54.762 54.000 -0.005 0.000 0.831 228 D CB -0.025 40.802 40.800 0.046 0.000 0.974 228 D HN 0.181 nan 8.370 nan 0.000 0.469 229 L N 0.055 121.243 121.223 -0.059 0.000 2.141 229 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 229 L C 2.341 179.206 176.870 -0.009 0.000 1.094 229 L CA 0.868 55.687 54.840 -0.036 0.000 0.763 229 L CB -0.369 41.654 42.059 -0.059 0.000 0.908 229 L HN 0.018 nan 8.230 nan 0.000 0.437 230 K N 0.089 120.480 120.400 -0.015 0.000 2.362 230 K HA -0.068 4.252 4.320 -0.000 0.000 0.200 230 K C 0.724 177.327 176.600 0.005 0.000 1.046 230 K CA 0.619 56.905 56.287 -0.001 0.000 0.952 230 K CB -0.114 32.381 32.500 -0.007 0.000 0.753 230 K HN 0.325 nan 8.250 nan 0.000 0.466 231 N N 1.753 120.456 118.700 0.004 0.000 2.378 231 N HA -0.004 4.735 4.740 -0.000 0.000 0.243 231 N C -0.243 175.273 175.510 0.011 0.000 1.137 231 N CA 0.287 53.343 53.050 0.009 0.000 0.862 231 N CB 0.727 39.220 38.487 0.010 0.000 1.116 231 N HN 0.244 nan 8.380 nan 0.000 0.499 232 T N -3.336 111.224 114.554 0.010 0.000 2.926 232 T HA 0.481 4.831 4.350 -0.000 0.000 0.289 232 T C 0.795 175.500 174.700 0.009 0.000 1.054 232 T CA -0.540 61.565 62.100 0.008 0.000 1.015 232 T CB 2.422 71.291 68.868 0.002 0.000 1.167 232 T HN -0.323 nan 8.240 nan 0.000 0.526 233 K N 0.249 120.654 120.400 0.008 0.000 2.370 233 K HA 0.296 4.616 4.320 -0.000 0.000 0.194 233 K C 0.314 176.914 176.600 0.001 0.000 1.070 233 K CA 0.365 56.661 56.287 0.016 0.000 0.998 233 K CB 0.345 32.861 32.500 0.028 0.000 0.911 233 K HN 0.829 nan 8.250 nan 0.000 0.533 234 E N 0.357 120.540 120.200 -0.028 0.000 2.401 234 E HA 0.256 4.606 4.350 -0.000 0.000 0.280 234 E C -0.876 175.659 176.600 -0.107 0.000 1.039 234 E CA -0.838 55.503 56.400 -0.098 0.000 0.814 234 E CB 0.805 30.404 29.700 -0.167 0.000 1.275 234 E HN 0.021 nan 8.360 nan 0.000 0.448 235 I N -2.341 118.134 120.570 -0.159 0.000 2.994 235 I HA 0.897 5.067 4.170 -0.000 0.000 0.306 235 I C -0.965 175.016 176.117 -0.226 0.000 1.195 235 I CA -1.322 59.888 61.300 -0.150 0.000 1.001 235 I CB 2.163 40.095 38.000 -0.113 0.000 1.244 235 I HN 0.666 nan 8.210 nan 0.000 0.437 236 A N 3.852 126.549 122.820 -0.204 0.000 2.312 236 A HA 0.874 5.194 4.320 -0.000 0.000 0.326 236 A C -0.654 176.719 177.584 -0.350 0.000 1.172 236 A CA -0.576 51.310 52.037 -0.250 0.000 0.821 236 A CB 1.422 20.334 19.000 -0.146 0.000 1.166 236 A HN 0.599 nan 8.150 nan 0.000 0.493 237 V N 1.796 121.337 119.914 -0.622 0.000 2.925 237 V HA 0.684 4.804 4.120 -0.000 0.000 0.311 237 V C -0.872 174.807 176.094 -0.692 0.000 1.104 237 V CA -0.589 61.257 62.300 -0.755 0.000 0.954 237 V CB 2.193 33.252 31.823 -1.274 0.000 1.022 237 V HN 1.037 nan 8.190 nan 0.000 0.427 238 D N 1.181 121.398 120.400 -0.305 0.000 2.665 238 D HA 0.745 5.385 4.640 -0.000 0.000 0.287 238 D C -1.666 174.638 176.300 0.007 0.000 1.266 238 D CA -0.248 53.709 54.000 -0.072 0.000 0.830 238 D CB 2.194 42.983 40.800 -0.018 0.000 1.356 238 D HN 0.465 nan 8.370 nan 0.000 0.437 239 L N 0.301 121.564 121.223 0.066 0.000 2.479 239 L HA 0.545 4.885 4.340 -0.000 0.000 0.255 239 L C -0.748 176.087 176.870 -0.059 0.000 1.026 239 L CA -0.945 53.919 54.840 0.041 0.000 0.842 239 L CB 2.258 44.426 42.059 0.182 0.000 1.444 239 L HN 0.174 nan 8.230 nan 0.000 0.409 240 E N 0.513 120.587 120.200 -0.210 0.000 2.199 240 E HA 0.451 4.801 4.350 -0.000 0.000 0.269 240 E C -1.500 174.968 176.600 -0.220 0.000 0.899 240 E CA -0.460 55.657 56.400 -0.472 0.000 0.772 240 E CB 2.403 31.394 29.700 -1.181 0.000 1.155 240 E HN 0.430 nan 8.360 nan 0.000 0.408 241 H N 1.460 120.331 119.070 -0.330 0.000 2.797 241 H HA 0.448 5.004 4.556 -0.000 0.000 0.372 241 H C -1.260 174.014 175.328 -0.090 0.000 1.168 241 H CA -0.562 55.242 56.048 -0.407 0.000 1.163 241 H CB 2.018 31.091 29.762 -1.148 0.000 1.778 241 H HN 0.576 nan 8.280 nan 0.000 0.551 242 H N 1.686 120.360 119.070 -0.659 0.000 2.679 242 H HA 0.188 4.744 4.556 -0.000 0.000 0.360 242 H C -0.495 174.573 175.328 -0.433 0.000 1.105 242 H CA -0.502 55.364 56.048 -0.304 0.000 1.196 242 H CB 1.280 30.968 29.762 -0.122 0.000 1.636 242 H HN 0.752 nan 8.280 nan 0.000 0.531 243 D N 3.115 123.016 120.400 -0.831 0.000 2.497 243 D HA -0.114 4.526 4.640 -0.000 0.000 0.256 243 D C 0.400 176.487 176.300 -0.354 0.000 1.273 243 D CA -0.100 53.628 54.000 -0.454 0.000 0.812 243 D CB -0.531 40.205 40.800 -0.107 0.000 1.190 243 D HN 0.475 nan 8.370 nan 0.000 0.524 244 Y N 2.139 121.979 120.300 -0.767 0.000 2.243 244 Y HA 0.202 4.752 4.550 -0.000 0.000 0.293 244 Y C 0.929 176.754 175.900 -0.126 0.000 1.124 244 Y CA 1.077 59.020 58.100 -0.261 0.000 1.159 244 Y CB 0.342 38.763 38.460 -0.066 0.000 1.008 244 Y HN -0.233 nan 8.280 nan 0.000 0.527 245 R N 0.807 121.304 120.500 -0.005 0.000 3.311 245 R HA 0.307 4.647 4.340 -0.000 0.000 0.332 245 R C -0.705 175.557 176.300 -0.064 0.000 1.317 245 R CA -0.010 55.987 56.100 -0.171 0.000 1.192 245 R CB -0.117 30.105 30.300 -0.130 0.000 1.454 245 R HN 0.169 nan 8.270 nan 0.000 0.605 246 S N -0.944 114.708 115.700 -0.080 0.000 2.556 246 S HA 0.165 4.635 4.470 -0.000 0.000 0.280 246 S C -0.271 174.320 174.600 -0.015 0.000 1.141 246 S CA -0.647 57.546 58.200 -0.012 0.000 0.883 246 S CB 0.923 64.140 63.200 0.029 0.000 1.103 246 S HN 0.256 nan 8.310 nan 0.000 0.453 247 Y N 3.791 124.036 120.300 -0.091 0.000 2.130 247 Y HA 0.065 4.615 4.550 -0.000 0.000 0.287 247 Y C 1.379 177.223 175.900 -0.093 0.000 1.124 247 Y CA 1.994 59.995 58.100 -0.164 0.000 1.118 247 Y CB -0.398 37.868 38.460 -0.323 0.000 0.994 247 Y HN 0.841 nan 8.280 nan 0.000 0.497 248 Y N -0.145 120.190 120.300 0.057 0.000 2.365 248 Y HA 0.361 4.911 4.550 -0.000 0.000 0.293 248 Y C 1.293 177.216 175.900 0.037 0.000 1.119 248 Y CA 0.615 58.744 58.100 0.049 0.000 1.203 248 Y CB -0.256 38.346 38.460 0.236 0.000 1.026 248 Y HN 0.189 nan 8.280 nan 0.000 0.549 249 G N 0.356 109.242 108.800 0.144 0.000 2.428 249 G HA2 0.136 4.096 3.960 -0.000 0.000 0.681 249 G HA3 0.136 4.096 3.960 -0.000 0.000 0.681 249 G C -1.304 173.521 174.900 -0.124 0.000 1.340 249 G CA -0.612 44.439 45.100 -0.082 0.000 0.915 249 G HN 0.343 nan 8.290 nan 0.000 0.645 250 I N -2.139 118.183 120.570 -0.413 0.000 2.686 250 I HA 0.761 4.931 4.170 -0.000 0.000 0.295 250 I C -0.080 175.846 176.117 -0.317 0.000 1.114 250 I CA -1.569 59.621 61.300 -0.183 0.000 1.038 250 I CB 2.261 40.314 38.000 0.088 0.000 1.238 250 I HN 0.416 nan 8.210 nan 0.000 0.420 251 V N 4.528 124.374 119.914 -0.114 0.000 2.439 251 V HA 0.038 4.157 4.120 -0.000 0.000 0.271 251 V C 0.754 176.834 176.094 -0.023 0.000 1.040 251 V CA 0.013 62.276 62.300 -0.061 0.000 1.002 251 V CB 0.657 32.480 31.823 -0.001 0.000 1.000 251 V HN 1.065 nan 8.190 nan 0.000 0.477 252 C N 4.904 124.198 119.300 -0.010 0.000 2.590 252 C HA 0.451 4.911 4.460 -0.000 0.000 0.272 252 C C 0.357 175.390 174.990 0.072 0.000 1.338 252 C CA 0.014 59.078 59.018 0.076 0.000 1.746 252 C CB -0.617 27.232 27.740 0.182 0.000 2.020 252 C HN 0.695 nan 8.230 nan 0.000 0.531 253 L N -0.443 120.775 121.223 -0.009 0.000 2.518 253 L HA 0.629 4.968 4.340 -0.000 0.000 0.257 253 L C -1.237 175.587 176.870 -0.076 0.000 0.980 253 L CA -0.368 54.448 54.840 -0.041 0.000 0.837 253 L CB 1.671 43.718 42.059 -0.021 0.000 1.410 253 L HN 0.134 nan 8.230 nan 0.000 0.410 254 M N 2.753 122.304 119.600 -0.082 0.000 2.327 254 M HA 0.577 5.057 4.480 -0.000 0.000 0.298 254 M C -1.794 174.470 176.300 -0.060 0.000 1.065 254 M CA -0.388 54.882 55.300 -0.050 0.000 0.916 254 M CB 1.939 34.522 32.600 -0.028 0.000 1.630 254 M HN 0.704 nan 8.290 nan 0.000 0.442 255 Q N 4.861 124.631 119.800 -0.050 0.000 2.322 255 Q HA 0.703 5.043 4.340 -0.000 0.000 0.265 255 Q C -1.350 174.621 176.000 -0.047 0.000 0.985 255 Q CA -0.108 55.670 55.803 -0.041 0.000 0.849 255 Q CB 2.482 31.192 28.738 -0.046 0.000 1.274 255 Q HN 0.676 nan 8.270 nan 0.000 0.449 256 I N 1.069 121.644 120.570 0.008 0.000 2.499 256 I HA 0.482 4.652 4.170 -0.000 0.000 0.288 256 I C -0.680 175.485 176.117 0.080 0.000 1.048 256 I CA -0.699 60.610 61.300 0.015 0.000 1.062 256 I CB 2.228 40.252 38.000 0.041 0.000 1.238 256 I HN 0.446 nan 8.210 nan 0.000 0.426 257 S N 3.069 118.767 115.700 -0.004 0.000 2.500 257 S HA 0.661 5.131 4.470 -0.000 0.000 0.301 257 S C -0.045 174.545 174.600 -0.016 0.000 1.092 257 S CA -0.680 57.511 58.200 -0.015 0.000 1.030 257 S CB 2.132 65.278 63.200 -0.089 0.000 1.031 257 S HN 0.763 nan 8.310 nan 0.000 0.483 258 T N 0.149 114.706 114.554 0.006 0.000 2.922 258 T HA 0.479 4.829 4.350 -0.000 0.000 0.281 258 T C 1.085 175.753 174.700 -0.053 0.000 1.005 258 T CA -0.928 61.171 62.100 -0.001 0.000 0.982 258 T CB 0.693 69.594 68.868 0.055 0.000 1.158 258 T HN 0.321 nan 8.240 nan 0.000 0.566 259 R N 0.450 120.924 120.500 -0.043 0.000 2.120 259 R HA -0.006 4.334 4.340 -0.000 0.000 0.234 259 R C 1.925 178.181 176.300 -0.073 0.000 1.123 259 R CA 1.160 57.225 56.100 -0.059 0.000 0.975 259 R CB -0.506 29.775 30.300 -0.032 0.000 0.866 259 R HN 0.688 nan 8.270 nan 0.000 0.446 260 E N -0.026 120.139 120.200 -0.057 0.000 2.127 260 E HA 0.079 4.429 4.350 -0.000 0.000 0.191 260 E C 0.402 176.937 176.600 -0.107 0.000 0.964 260 E CA 0.593 56.953 56.400 -0.067 0.000 0.832 260 E CB 0.397 30.072 29.700 -0.041 0.000 0.790 260 E HN 0.063 nan 8.360 nan 0.000 0.465 261 R N 0.635 121.053 120.500 -0.136 0.000 2.836 261 R HA 0.383 4.723 4.340 -0.000 0.000 0.269 261 R C -0.922 175.203 176.300 -0.291 0.000 1.010 261 R CA -0.648 55.301 56.100 -0.251 0.000 0.930 261 R CB 0.930 30.996 30.300 -0.389 0.000 1.218 261 R HN -0.084 nan 8.270 nan 0.000 0.473 262 D N 1.183 121.366 120.400 -0.363 0.000 2.278 262 D HA 0.352 4.992 4.640 -0.000 0.000 0.245 262 D C -0.650 175.418 176.300 -0.386 0.000 1.052 262 D CA -0.086 53.744 54.000 -0.284 0.000 0.834 262 D CB 1.227 41.873 40.800 -0.256 0.000 1.194 262 D HN 0.223 nan 8.370 nan 0.000 0.481 263 Y N 0.687 120.930 120.300 -0.094 0.000 2.409 263 Y HA 0.467 5.017 4.550 -0.000 0.000 0.339 263 Y C 0.094 175.935 175.900 -0.099 0.000 1.033 263 Y CA -0.803 57.243 58.100 -0.091 0.000 1.094 263 Y CB 1.726 40.129 38.460 -0.095 0.000 1.210 263 Y HN 0.097 nan 8.280 nan 0.000 0.456 264 L N 4.386 125.637 121.223 0.047 0.000 2.342 264 L HA 0.567 4.907 4.340 -0.000 0.000 0.276 264 L C -1.208 175.451 176.870 -0.352 0.000 0.997 264 L CA -0.934 53.867 54.840 -0.066 0.000 0.838 264 L CB 1.349 43.478 42.059 0.116 0.000 1.224 264 L HN 0.326 nan 8.230 nan 0.000 0.416 265 V N 1.501 121.220 119.914 -0.326 0.000 2.398 265 V HA 0.199 4.318 4.120 -0.000 0.000 0.286 265 V C -0.043 175.787 176.094 -0.440 0.000 1.026 265 V CA -0.625 61.430 62.300 -0.409 0.000 0.868 265 V CB 1.874 33.554 31.823 -0.238 0.000 0.982 265 V HN 0.590 nan 8.190 nan 0.000 0.443 266 D N 3.856 123.920 120.400 -0.561 0.000 2.359 266 D HA 0.052 4.692 4.640 -0.000 0.000 0.250 266 D C 1.396 177.610 176.300 -0.143 0.000 1.264 266 D CA 0.111 53.933 54.000 -0.296 0.000 0.911 266 D CB 1.429 42.124 40.800 -0.175 0.000 1.056 266 D HN 0.767 nan 8.370 nan 0.000 0.499 267 T N 0.930 115.431 114.554 -0.087 0.000 3.148 267 T HA 0.034 4.383 4.350 -0.000 0.000 0.253 267 T C 1.969 176.652 174.700 -0.029 0.000 1.134 267 T CA 0.137 62.195 62.100 -0.071 0.000 1.051 267 T CB 0.098 68.930 68.868 -0.059 0.000 0.959 267 T HN 0.315 nan 8.240 nan 0.000 0.525 268 L N 0.266 121.516 121.223 0.045 0.000 2.121 268 L HA 0.240 4.580 4.340 -0.000 0.000 0.200 268 L C 2.873 179.821 176.870 0.130 0.000 1.077 268 L CA 0.975 55.905 54.840 0.150 0.000 0.766 268 L CB -0.408 41.774 42.059 0.204 0.000 0.931 268 L HN 0.144 nan 8.230 nan 0.000 0.452 269 K N 0.659 121.118 120.400 0.098 0.000 2.283 269 K HA -0.077 4.243 4.320 -0.000 0.000 0.202 269 K C 1.279 177.892 176.600 0.022 0.000 1.048 269 K CA 0.927 57.262 56.287 0.080 0.000 0.948 269 K CB 0.175 32.726 32.500 0.084 0.000 0.742 269 K HN 0.280 nan 8.250 nan 0.000 0.458 270 L N 0.532 121.739 121.223 -0.027 0.000 3.110 270 L HA 0.237 4.576 4.340 -0.000 0.000 0.266 270 L C 1.612 178.430 176.870 -0.088 0.000 1.257 270 L CA -0.327 54.475 54.840 -0.063 0.000 1.038 270 L CB 0.223 42.221 42.059 -0.102 0.000 1.395 270 L HN 0.080 nan 8.230 nan 0.000 0.566 271 R N 1.553 121.987 120.500 -0.109 0.000 2.103 271 R HA -0.192 4.147 4.340 -0.000 0.000 0.242 271 R C 1.951 178.178 176.300 -0.122 0.000 1.142 271 R CA 2.116 58.105 56.100 -0.185 0.000 0.960 271 R CB 0.205 30.260 30.300 -0.408 0.000 0.858 271 R HN 0.455 nan 8.270 nan 0.000 0.439 272 E N -0.637 119.522 120.200 -0.069 0.000 2.442 272 E HA -0.070 4.279 4.350 -0.000 0.000 0.195 272 E C 0.688 177.361 176.600 0.122 0.000 1.030 272 E CA 0.566 56.972 56.400 0.011 0.000 0.869 272 E CB -0.196 29.507 29.700 0.005 0.000 0.857 272 E HN 0.535 nan 8.360 nan 0.000 0.505 273 N N 1.203 119.912 118.700 0.016 0.000 2.336 273 N HA 0.077 4.817 4.740 -0.000 0.000 0.177 273 N C 2.096 177.453 175.510 -0.255 0.000 1.018 273 N CA 0.322 53.327 53.050 -0.075 0.000 0.878 273 N CB 0.033 38.459 38.487 -0.102 0.000 0.997 273 N HN 0.091 nan 8.380 nan 0.000 0.433 274 L N 2.401 123.517 121.223 -0.178 0.000 2.270 274 L HA -0.222 4.118 4.340 -0.000 0.000 0.217 274 L C 2.567 179.272 176.870 -0.276 0.000 1.107 274 L CA 1.073 55.770 54.840 -0.239 0.000 0.772 274 L CB -1.041 40.904 42.059 -0.189 0.000 0.902 274 L HN 0.455 nan 8.230 nan 0.000 0.439 275 H N 0.858 119.851 119.070 -0.129 0.000 2.492 275 H HA -0.198 4.358 4.556 -0.000 0.000 0.296 275 H C 2.008 177.277 175.328 -0.099 0.000 1.095 275 H CA 1.691 57.682 56.048 -0.094 0.000 1.281 275 H CB -0.766 28.975 29.762 -0.036 0.000 1.374 275 H HN 0.652 nan 8.280 nan 0.000 0.545 276 I N -0.987 119.215 120.570 -0.613 0.000 2.916 276 I HA -0.112 4.058 4.170 -0.000 0.000 0.267 276 I C 1.902 177.867 176.117 -0.253 0.000 1.263 276 I CA 0.662 61.742 61.300 -0.366 0.000 1.471 276 I CB -0.433 37.337 38.000 -0.382 0.000 1.089 276 I HN 0.067 nan 8.210 nan 0.000 0.468 277 L N 1.201 122.214 121.223 -0.349 0.000 2.465 277 L HA -0.062 4.278 4.340 -0.000 0.000 0.224 277 L C 2.041 178.709 176.870 -0.336 0.000 1.145 277 L CA 0.548 55.115 54.840 -0.455 0.000 0.834 277 L CB -0.984 40.547 42.059 -0.880 0.000 0.944 277 L HN 0.353 nan 8.230 nan 0.000 0.451 278 N N 0.539 119.133 118.700 -0.177 0.000 2.272 278 N HA -0.235 4.504 4.740 -0.000 0.000 0.185 278 N C 1.709 177.243 175.510 0.041 0.000 1.014 278 N CA 1.038 54.085 53.050 -0.005 0.000 0.870 278 N CB -0.016 38.543 38.487 0.120 0.000 0.975 278 N HN 0.444 nan 8.380 nan 0.000 0.433 279 E N 0.305 120.514 120.200 0.015 0.000 2.160 279 E HA -0.130 4.220 4.350 -0.000 0.000 0.195 279 E C 1.327 177.957 176.600 0.051 0.000 0.991 279 E CA 0.888 57.310 56.400 0.035 0.000 0.810 279 E CB 0.346 30.048 29.700 0.004 0.000 0.742 279 E HN 0.108 nan 8.360 nan 0.000 0.466 280 V N -0.375 119.581 119.914 0.070 0.000 2.788 280 V HA -0.069 4.051 4.120 -0.000 0.000 0.241 280 V C 1.627 177.869 176.094 0.247 0.000 1.083 280 V CA 0.461 62.842 62.300 0.134 0.000 1.103 280 V CB -0.328 31.579 31.823 0.140 0.000 0.800 280 V HN 0.199 nan 8.190 nan 0.000 0.476 281 F N 1.998 121.927 119.950 -0.036 0.000 2.333 281 F HA -0.095 4.432 4.527 -0.000 0.000 0.300 281 F C 2.333 178.090 175.800 -0.071 0.000 1.083 281 F CA 1.655 59.639 58.000 -0.026 0.000 1.395 281 F CB -0.961 38.030 39.000 -0.015 0.000 1.056 281 F HN 0.366 nan 8.300 nan 0.000 0.529 282 T N -4.046 110.547 114.554 0.063 0.000 3.085 282 T HA 0.118 4.468 4.350 -0.000 0.000 0.264 282 T C 0.542 175.236 174.700 -0.009 0.000 1.019 282 T CA -0.347 61.690 62.100 -0.105 0.000 0.910 282 T CB -0.488 68.122 68.868 -0.429 0.000 1.059 282 T HN -0.049 nan 8.240 nan 0.000 0.542 283 N N 3.762 122.484 118.700 0.036 0.000 2.402 283 N HA 0.178 4.917 4.740 -0.000 0.000 0.252 283 N C -1.363 174.160 175.510 0.022 0.000 1.118 283 N CA -2.294 50.779 53.050 0.039 0.000 0.945 283 N CB 1.591 40.107 38.487 0.048 0.000 1.147 283 N HN 0.106 nan 8.380 nan 0.000 0.495 284 P HA -0.071 nan 4.420 nan 0.000 0.226 284 P C 0.419 177.730 177.300 0.019 0.000 1.146 284 P CA 0.797 63.881 63.100 -0.027 0.000 0.773 284 P CB 0.367 32.026 31.700 -0.067 0.000 0.772 285 S N -0.610 115.109 115.700 0.033 0.000 2.603 285 S HA 0.153 4.623 4.470 -0.000 0.000 0.220 285 S C 1.012 175.642 174.600 0.050 0.000 0.967 285 S CA 0.192 58.420 58.200 0.047 0.000 0.920 285 S CB -0.317 62.906 63.200 0.039 0.000 0.773 285 S HN 0.181 nan 8.310 nan 0.000 0.529 286 I N 1.628 122.224 120.570 0.043 0.000 2.447 286 I HA 0.294 4.463 4.170 -0.000 0.000 0.287 286 I C -0.664 175.465 176.117 0.020 0.000 1.023 286 I CA -0.741 60.575 61.300 0.026 0.000 1.083 286 I CB 1.982 39.992 38.000 0.018 0.000 1.245 286 I HN -0.197 nan 8.210 nan 0.000 0.434 287 V N 6.220 126.133 119.914 -0.002 0.000 2.614 287 V HA 0.154 4.273 4.120 -0.000 0.000 0.291 287 V C 0.121 176.145 176.094 -0.118 0.000 1.049 287 V CA -0.201 62.079 62.300 -0.033 0.000 1.038 287 V CB 0.996 32.736 31.823 -0.138 0.000 0.980 287 V HN 0.556 nan 8.190 nan 0.000 0.481 288 K N 3.597 123.959 120.400 -0.064 0.000 2.339 288 K HA 0.563 4.882 4.320 -0.000 0.000 0.264 288 K C -0.990 175.618 176.600 0.014 0.000 0.986 288 K CA -0.277 55.950 56.287 -0.101 0.000 0.866 288 K CB 1.767 34.223 32.500 -0.074 0.000 1.103 288 K HN 0.461 nan 8.250 nan 0.000 0.441 289 V N 5.039 124.876 119.914 -0.128 0.000 2.394 289 V HA 0.532 4.652 4.120 -0.000 0.000 0.282 289 V C -0.545 175.566 176.094 0.027 0.000 1.031 289 V CA -0.628 61.674 62.300 0.003 0.000 0.881 289 V CB 0.182 31.905 31.823 -0.167 0.000 0.982 289 V HN 0.549 nan 8.190 nan 0.000 0.451 290 F N 1.940 121.914 119.950 0.041 0.000 2.603 290 F HA 0.514 5.040 4.527 -0.000 0.000 0.317 290 F C -0.185 175.688 175.800 0.121 0.000 1.066 290 F CA -0.940 57.092 58.000 0.053 0.000 0.941 290 F CB 2.098 41.096 39.000 -0.002 0.000 1.291 290 F HN 0.519 nan 8.300 nan 0.000 0.472 291 H N 0.490 119.731 119.070 0.285 0.000 2.581 291 H HA 0.478 5.033 4.556 -0.000 0.000 0.308 291 H C 0.283 175.708 175.328 0.161 0.000 1.040 291 H CA -0.060 56.118 56.048 0.217 0.000 1.231 291 H CB 0.981 30.859 29.762 0.194 0.000 1.396 291 H HN 0.831 nan 8.280 nan 0.000 0.467 292 G N 3.755 112.391 108.800 -0.274 0.000 2.363 292 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.286 292 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.286 292 G C 0.674 175.580 174.900 0.010 0.000 0.975 292 G CA 0.411 45.344 45.100 -0.278 0.000 1.309 292 G HN 0.940 nan 8.290 nan 0.000 0.491 293 A N 1.305 124.112 122.820 -0.021 0.000 2.302 293 A HA 0.488 4.807 4.320 -0.000 0.000 0.219 293 A C 1.753 179.252 177.584 -0.141 0.000 1.243 293 A CA 0.930 52.887 52.037 -0.132 0.000 0.856 293 A CB -0.532 18.170 19.000 -0.497 0.000 0.893 293 A HN 1.549 nan 8.150 nan 0.000 0.491 294 F N -2.003 117.736 119.950 -0.352 0.000 2.087 294 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 294 F C 1.948 177.442 175.800 -0.510 0.000 1.100 294 F CA 1.336 59.126 58.000 -0.351 0.000 1.226 294 F CB -0.596 38.236 39.000 -0.281 0.000 0.983 294 F HN 0.141 nan 8.300 nan 0.000 0.479 295 M N 0.839 119.657 119.600 -1.302 0.000 2.334 295 M HA -0.065 4.415 4.480 -0.000 0.000 0.266 295 M C 1.590 176.967 176.300 -1.538 0.000 1.082 295 M CA 1.011 55.308 55.300 -1.672 0.000 1.141 295 M CB -1.055 30.248 32.600 -2.162 0.000 1.380 295 M HN 0.183 nan 8.290 nan 0.000 0.440 296 D N 0.849 120.643 120.400 -1.009 0.000 2.149 296 D HA -0.120 4.519 4.640 -0.000 0.000 0.198 296 D C 2.032 178.114 176.300 -0.364 0.000 0.990 296 D CA 1.015 54.715 54.000 -0.501 0.000 0.839 296 D CB 0.033 40.762 40.800 -0.118 0.000 0.948 296 D HN 0.215 nan 8.370 nan 0.000 0.460 297 I N 1.124 121.433 120.570 -0.434 0.000 2.226 297 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 297 I C 2.318 178.262 176.117 -0.288 0.000 1.100 297 I CA 0.679 61.790 61.300 -0.314 0.000 1.374 297 I CB -0.668 37.181 38.000 -0.252 0.000 1.057 297 I HN 0.010 nan 8.210 nan 0.000 0.413 298 I N -0.234 120.092 120.570 -0.406 0.000 2.142 298 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 298 I C 2.548 178.467 176.117 -0.329 0.000 1.078 298 I CA 1.349 62.429 61.300 -0.366 0.000 1.343 298 I CB -1.354 36.344 38.000 -0.504 0.000 1.046 298 I HN 0.281 nan 8.210 nan 0.000 0.405 299 W N 1.229 122.284 121.300 -0.409 0.000 2.338 299 W HA -0.156 4.504 4.660 -0.000 0.000 0.304 299 W C 2.619 178.971 176.519 -0.279 0.000 1.212 299 W CA 0.538 57.668 57.345 -0.358 0.000 1.264 299 W CB -1.581 27.704 29.460 -0.291 0.000 1.142 299 W HN 0.158 nan 8.180 nan 0.000 0.512 300 L N 0.265 121.477 121.223 -0.019 0.000 2.042 300 L HA -0.284 4.056 4.340 -0.000 0.000 0.210 300 L C 2.800 179.541 176.870 -0.215 0.000 1.076 300 L CA 2.144 56.942 54.840 -0.070 0.000 0.749 300 L CB -1.023 41.015 42.059 -0.034 0.000 0.893 300 L HN 0.125 nan 8.230 nan 0.000 0.432 301 Q N 0.193 119.790 119.800 -0.339 0.000 2.049 301 Q HA -0.248 4.092 4.340 -0.000 0.000 0.198 301 Q C 2.224 178.116 176.000 -0.179 0.000 0.971 301 Q CA 1.237 56.796 55.803 -0.407 0.000 0.833 301 Q CB -0.515 27.968 28.738 -0.425 0.000 0.896 301 Q HN 0.389 nan 8.270 nan 0.000 0.434 302 R N 1.097 121.357 120.500 -0.399 0.000 2.112 302 R HA -0.212 4.128 4.340 -0.000 0.000 0.242 302 R C 0.977 177.203 176.300 -0.123 0.000 1.137 302 R CA 2.401 58.200 56.100 -0.501 0.000 0.944 302 R CB -0.091 29.576 30.300 -1.054 0.000 0.857 302 R HN 0.310 nan 8.270 nan 0.000 0.435 303 D N -0.827 119.499 120.400 -0.123 0.000 2.277 303 D HA 0.069 4.708 4.640 -0.000 0.000 0.209 303 D C 1.376 177.632 176.300 -0.074 0.000 0.970 303 D CA 0.921 54.877 54.000 -0.073 0.000 0.874 303 D CB 0.387 41.141 40.800 -0.077 0.000 0.982 303 D HN 0.298 nan 8.370 nan 0.000 0.504 304 L N -1.182 119.997 121.223 -0.073 0.000 2.858 304 L HA 0.374 4.714 4.340 -0.000 0.000 0.251 304 L C 1.003 177.848 176.870 -0.042 0.000 1.149 304 L CA 0.026 54.825 54.840 -0.068 0.000 0.955 304 L CB 0.526 42.534 42.059 -0.085 0.000 1.289 304 L HN 0.022 nan 8.230 nan 0.000 0.542 305 G N 1.856 110.625 108.800 -0.052 0.000 2.273 305 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.280 305 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.280 305 G C -0.100 174.739 174.900 -0.102 0.000 1.047 305 G CA 0.199 45.289 45.100 -0.015 0.000 0.869 305 G HN 0.234 nan 8.290 nan 0.000 0.502 306 L N -0.911 120.136 121.223 -0.292 0.000 2.325 306 L HA 0.767 5.107 4.340 -0.000 0.000 0.278 306 L C 0.130 176.721 176.870 -0.465 0.000 1.023 306 L CA -1.265 53.450 54.840 -0.209 0.000 0.811 306 L CB 1.360 43.355 42.059 -0.106 0.000 1.249 306 L HN 0.163 nan 8.230 nan 0.000 0.431 307 Y N 0.913 121.277 120.300 0.107 0.000 2.602 307 Y HA 0.644 5.193 4.550 -0.000 0.000 0.342 307 Y C -0.348 175.575 175.900 0.039 0.000 1.029 307 Y CA -0.898 57.244 58.100 0.070 0.000 1.080 307 Y CB 2.242 40.742 38.460 0.067 0.000 1.284 307 Y HN 0.058 nan 8.280 nan 0.000 0.485 308 V N 2.291 122.301 119.914 0.158 0.000 2.531 308 V HA 0.568 4.688 4.120 -0.000 0.000 0.301 308 V C -1.183 174.905 176.094 -0.010 0.000 1.034 308 V CA -0.851 61.474 62.300 0.043 0.000 0.865 308 V CB 1.705 33.505 31.823 -0.039 0.000 0.995 308 V HN 0.495 nan 8.190 nan 0.000 0.424 309 V N 3.224 123.109 119.914 -0.049 0.000 2.409 309 V HA 0.831 4.951 4.120 -0.000 0.000 0.290 309 V C 0.663 176.728 176.094 -0.048 0.000 1.017 309 V CA 0.330 62.591 62.300 -0.065 0.000 0.841 309 V CB 1.165 32.940 31.823 -0.080 0.000 1.003 309 V HN 1.234 nan 8.190 nan 0.000 0.426 310 G N 4.135 112.918 108.800 -0.028 0.000 2.245 310 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.130 310 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.130 310 G C -0.674 174.369 174.900 0.238 0.000 1.040 310 G CA -0.159 45.005 45.100 0.107 0.000 0.713 310 G HN 0.752 nan 8.290 nan 0.000 0.488 311 L N 0.482 121.825 121.223 0.199 0.000 2.397 311 L HA 0.858 5.198 4.340 -0.000 0.000 0.271 311 L C -0.331 176.674 176.870 0.226 0.000 1.148 311 L CA -0.824 54.113 54.840 0.162 0.000 0.825 311 L CB 0.743 42.814 42.059 0.020 0.000 1.117 311 L HN 0.240 nan 8.230 nan 0.000 0.456 312 F N 4.585 124.572 119.950 0.062 0.000 2.553 312 F HA 0.346 4.872 4.527 -0.000 0.000 0.335 312 F C -0.690 175.163 175.800 0.088 0.000 1.148 312 F CA -0.727 57.301 58.000 0.047 0.000 0.963 312 F CB 0.853 39.854 39.000 0.002 0.000 1.217 312 F HN 0.499 nan 8.300 nan 0.000 0.441 313 D N 4.154 124.394 120.400 -0.266 0.000 2.359 313 D HA 0.105 4.745 4.640 -0.000 0.000 0.230 313 D C 1.193 177.387 176.300 -0.175 0.000 1.118 313 D CA 0.120 54.067 54.000 -0.088 0.000 0.844 313 D CB 1.834 42.634 40.800 -0.001 0.000 1.059 313 D HN 0.732 nan 8.370 nan 0.000 0.493 314 T N 1.477 116.089 114.554 0.097 0.000 2.962 314 T HA -0.212 4.138 4.350 -0.000 0.000 0.270 314 T C 1.823 176.561 174.700 0.063 0.000 1.088 314 T CA 0.603 62.838 62.100 0.225 0.000 1.127 314 T CB -0.386 68.769 68.868 0.478 0.000 0.883 314 T HN 0.501 nan 8.240 nan 0.000 0.493 315 Y N 1.947 121.995 120.300 -0.420 0.000 2.163 315 Y HA -0.109 4.441 4.550 -0.000 0.000 0.288 315 Y C 2.541 178.232 175.900 -0.349 0.000 1.136 315 Y CA 1.423 59.193 58.100 -0.550 0.000 1.147 315 Y CB -0.630 37.306 38.460 -0.874 0.000 0.987 315 Y HN 0.279 nan 8.280 nan 0.000 0.509 316 H N -0.209 118.600 119.070 -0.435 0.000 2.423 316 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 316 H C 2.321 177.426 175.328 -0.372 0.000 1.075 316 H CA 1.097 56.847 56.048 -0.498 0.000 1.342 316 H CB -0.533 29.033 29.762 -0.326 0.000 1.395 316 H HN 0.529 nan 8.280 nan 0.000 0.530 317 A N 0.570 123.282 122.820 -0.180 0.000 1.902 317 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 317 A C 2.685 180.260 177.584 -0.016 0.000 1.181 317 A CA 1.677 53.662 52.037 -0.087 0.000 0.623 317 A CB -0.496 18.523 19.000 0.032 0.000 0.818 317 A HN 0.325 nan 8.150 nan 0.000 0.443 318 S N -0.094 115.613 115.700 0.012 0.000 2.368 318 S HA -0.158 4.312 4.470 -0.000 0.000 0.225 318 S C 1.947 176.619 174.600 0.120 0.000 1.030 318 S CA 1.635 59.924 58.200 0.148 0.000 0.999 318 S CB -0.232 63.155 63.200 0.312 0.000 0.844 318 S HN 0.616 nan 8.310 nan 0.000 0.459 319 K N 1.339 121.602 120.400 -0.228 0.000 2.025 319 K HA 0.025 4.345 4.320 -0.000 0.000 0.207 319 K C 2.496 179.000 176.600 -0.159 0.000 1.049 319 K CA 1.116 57.143 56.287 -0.433 0.000 0.933 319 K CB -0.361 31.684 32.500 -0.757 0.000 0.714 319 K HN 0.326 nan 8.250 nan 0.000 0.438 320 A N 1.541 124.284 122.820 -0.128 0.000 1.883 320 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 320 A C 2.096 179.672 177.584 -0.012 0.000 1.186 320 A CA 1.434 53.433 52.037 -0.064 0.000 0.624 320 A CB -0.644 18.320 19.000 -0.060 0.000 0.822 320 A HN 0.203 nan 8.150 nan 0.000 0.444 321 I N -1.103 119.479 120.570 0.019 0.000 2.493 321 I HA -0.032 4.138 4.170 -0.000 0.000 0.254 321 I C 1.649 177.808 176.117 0.069 0.000 1.160 321 I CA 0.984 62.315 61.300 0.052 0.000 1.445 321 I CB -0.330 37.718 38.000 0.081 0.000 1.086 321 I HN 0.533 nan 8.210 nan 0.000 0.433 322 G N 1.552 110.408 108.800 0.092 0.000 2.165 322 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.226 322 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.226 322 G C 0.088 175.060 174.900 0.121 0.000 1.035 322 G CA -0.486 44.683 45.100 0.115 0.000 0.744 322 G HN 0.220 nan 8.290 nan 0.000 0.501 323 L N 0.231 121.542 121.223 0.146 0.000 2.461 323 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 323 L C 0.300 177.065 176.870 -0.175 0.000 1.197 323 L CA -1.388 53.494 54.840 0.071 0.000 0.836 323 L CB 0.441 42.616 42.059 0.192 0.000 1.105 323 L HN 0.025 nan 8.230 nan 0.000 0.477 324 P HA -0.153 nan 4.420 nan 0.000 0.217 324 P C 0.178 177.102 177.300 -0.627 0.000 1.151 324 P CA 1.538 64.446 63.100 -0.320 0.000 0.849 324 P CB 0.235 31.814 31.700 -0.202 0.000 0.787 325 R N -1.579 118.277 120.500 -1.074 0.000 2.854 325 R HA 0.374 4.714 4.340 -0.000 0.000 0.271 325 R C 0.160 175.900 176.300 -0.933 0.000 0.994 325 R CA -0.608 54.855 56.100 -1.060 0.000 0.945 325 R CB 0.794 30.394 30.300 -1.167 0.000 1.194 325 R HN 0.195 nan 8.270 nan 0.000 0.476 326 H N -1.648 117.404 119.070 -0.030 0.000 2.785 326 H HA 0.156 4.712 4.556 -0.000 0.000 0.268 326 H C 0.327 175.914 175.328 0.432 0.000 1.153 326 H CA -0.229 55.941 56.048 0.204 0.000 1.111 326 H CB 0.735 30.593 29.762 0.160 0.000 1.633 326 H HN 0.551 nan 8.280 nan 0.000 0.576 327 S N 0.039 115.950 115.700 0.351 0.000 2.632 327 S HA 0.059 4.528 4.470 -0.000 0.000 0.267 327 S C 1.369 175.994 174.600 0.042 0.000 1.276 327 S CA -0.742 57.637 58.200 0.299 0.000 0.998 327 S CB 1.449 64.768 63.200 0.198 0.000 0.953 327 S HN 0.217 nan 8.310 nan 0.000 0.547 328 L N 1.686 122.764 121.223 -0.241 0.000 2.027 328 L HA 0.101 4.441 4.340 -0.000 0.000 0.206 328 L C 2.608 179.462 176.870 -0.028 0.000 1.074 328 L CA 2.375 56.978 54.840 -0.394 0.000 0.745 328 L CB -1.644 40.294 42.059 -0.201 0.000 0.898 328 L HN 0.943 nan 8.230 nan 0.000 0.433 329 A N -1.320 121.547 122.820 0.078 0.000 1.908 329 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 329 A C 2.319 179.972 177.584 0.115 0.000 1.181 329 A CA 1.993 54.105 52.037 0.125 0.000 0.627 329 A CB -1.249 17.831 19.000 0.134 0.000 0.818 329 A HN 0.663 nan 8.150 nan 0.000 0.445 330 Y N 0.464 120.787 120.300 0.039 0.000 2.145 330 Y HA -0.153 4.396 4.550 -0.000 0.000 0.286 330 Y C 1.984 177.930 175.900 0.076 0.000 1.145 330 Y CA 1.846 59.969 58.100 0.038 0.000 1.148 330 Y CB -0.322 38.160 38.460 0.037 0.000 0.981 330 Y HN 0.213 nan 8.280 nan 0.000 0.507 331 L N -0.445 120.862 121.223 0.140 0.000 2.046 331 L HA -0.267 4.073 4.340 -0.000 0.000 0.208 331 L C 2.488 179.437 176.870 0.131 0.000 1.077 331 L CA 1.387 56.353 54.840 0.210 0.000 0.747 331 L CB -0.726 41.462 42.059 0.215 0.000 0.896 331 L HN 0.318 nan 8.230 nan 0.000 0.432 332 L N -0.397 120.855 121.223 0.049 0.000 2.046 332 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 332 L C 2.615 179.444 176.870 -0.069 0.000 1.077 332 L CA 1.412 56.248 54.840 -0.008 0.000 0.747 332 L CB -0.498 41.606 42.059 0.076 0.000 0.896 332 L HN 0.374 nan 8.230 nan 0.000 0.432 333 E N 0.750 120.892 120.200 -0.098 0.000 2.072 333 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 333 E C 1.736 178.182 176.600 -0.256 0.000 0.985 333 E CA 1.703 58.003 56.400 -0.168 0.000 0.801 333 E CB 0.105 29.701 29.700 -0.173 0.000 0.750 333 E HN 0.495 nan 8.360 nan 0.000 0.452 334 N N -1.259 117.197 118.700 -0.407 0.000 2.376 334 N HA 0.006 4.746 4.740 -0.000 0.000 0.177 334 N C 0.822 175.955 175.510 -0.629 0.000 1.024 334 N CA 0.748 53.450 53.050 -0.579 0.000 0.893 334 N CB 0.150 38.101 38.487 -0.893 0.000 0.980 334 N HN 0.139 nan 8.380 nan 0.000 0.439 335 F N -0.853 119.008 119.950 -0.147 0.000 2.717 335 F HA 0.454 4.981 4.527 -0.000 0.000 0.297 335 F C 1.555 177.316 175.800 -0.065 0.000 1.113 335 F CA -0.136 57.819 58.000 -0.076 0.000 1.319 335 F CB 0.456 39.434 39.000 -0.035 0.000 1.097 335 F HN -0.044 nan 8.300 nan 0.000 0.595 336 A N -0.746 122.078 122.820 0.008 0.000 2.585 336 A HA 0.277 4.597 4.320 -0.000 0.000 0.266 336 A C 0.460 177.955 177.584 -0.149 0.000 1.178 336 A CA -0.229 51.747 52.037 -0.102 0.000 0.966 336 A CB -0.680 18.055 19.000 -0.442 0.000 1.170 336 A HN 0.252 nan 8.150 nan 0.000 0.558 337 N N -1.071 117.560 118.700 -0.116 0.000 2.708 337 N HA -0.218 4.522 4.740 -0.000 0.000 0.251 337 N C -0.603 174.851 175.510 -0.094 0.000 1.017 337 N CA 1.137 54.126 53.050 -0.103 0.000 0.742 337 N CB -1.468 36.981 38.487 -0.062 0.000 0.943 337 N HN 0.623 nan 8.380 nan 0.000 0.539 338 F N 0.772 120.530 119.950 -0.320 0.000 2.426 338 F HA 0.419 4.945 4.527 -0.000 0.000 0.348 338 F C 0.044 175.722 175.800 -0.203 0.000 1.124 338 F CA -0.946 56.860 58.000 -0.323 0.000 1.008 338 F CB 0.927 39.565 39.000 -0.604 0.000 1.139 338 F HN -0.188 nan 8.300 nan 0.000 0.452 339 K N 4.774 124.715 120.400 -0.764 0.000 2.211 339 K HA 0.375 4.695 4.320 -0.000 0.000 0.275 339 K C -0.280 175.876 176.600 -0.740 0.000 1.024 339 K CA -0.579 55.387 56.287 -0.535 0.000 0.887 339 K CB 1.512 33.807 32.500 -0.343 0.000 1.084 339 K HN 0.622 nan 8.250 nan 0.000 0.463 340 T N 0.554 114.936 114.554 -0.286 0.000 2.902 340 T HA 0.169 4.519 4.350 -0.000 0.000 0.280 340 T C -0.154 174.541 174.700 -0.008 0.000 0.992 340 T CA -0.548 61.526 62.100 -0.044 0.000 1.015 340 T CB 1.322 70.303 68.868 0.188 0.000 1.044 340 T HN 0.394 nan 8.240 nan 0.000 0.520 341 S N 0.492 116.254 115.700 0.103 0.000 2.745 341 S HA 0.265 4.734 4.470 -0.000 0.000 0.283 341 S C 0.474 175.164 174.600 0.150 0.000 1.170 341 S CA -0.771 57.483 58.200 0.091 0.000 1.119 341 S CB 0.298 63.549 63.200 0.084 0.000 1.035 341 S HN 0.597 nan 8.310 nan 0.000 0.483 342 K N 2.915 123.377 120.400 0.104 0.000 2.699 342 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 342 K C 1.121 177.747 176.600 0.043 0.000 1.008 342 K CA 0.141 56.501 56.287 0.122 0.000 1.100 342 K CB -0.024 32.537 32.500 0.102 0.000 0.878 342 K HN 0.484 nan 8.250 nan 0.000 0.496 343 K N 0.290 120.638 120.400 -0.087 0.000 2.589 343 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 343 K C -0.253 175.967 176.600 -0.633 0.000 1.029 343 K CA 0.443 56.524 56.287 -0.343 0.000 1.177 343 K CB 0.274 32.496 32.500 -0.464 0.000 0.902 343 K HN 0.130 nan 8.250 nan 0.000 0.501 344 Y N -1.964 118.407 120.300 0.118 0.000 2.729 344 Y HA 0.137 4.687 4.550 -0.000 0.000 0.266 344 Y C 0.763 176.817 175.900 0.258 0.000 1.064 344 Y CA -0.522 57.663 58.100 0.140 0.000 1.251 344 Y CB 0.711 39.291 38.460 0.199 0.000 1.379 344 Y HN 0.036 nan 8.280 nan 0.000 0.569 345 Q N 0.373 120.372 119.800 0.332 0.000 2.482 345 Q HA 0.101 4.441 4.340 -0.000 0.000 0.209 345 Q C 1.235 177.385 176.000 0.251 0.000 0.961 345 Q CA 0.578 56.579 55.803 0.329 0.000 0.945 345 Q CB 0.219 29.102 28.738 0.242 0.000 1.012 345 Q HN 0.431 nan 8.270 nan 0.000 0.515 346 L N -1.527 119.803 121.223 0.179 0.000 3.016 346 L HA 0.519 4.859 4.340 -0.000 0.000 0.267 346 L C 0.041 176.954 176.870 0.070 0.000 1.182 346 L CA -0.236 54.664 54.840 0.099 0.000 0.997 346 L CB 0.086 42.165 42.059 0.032 0.000 1.354 346 L HN -0.028 nan 8.230 nan 0.000 0.569 347 A N -0.699 122.177 122.820 0.094 0.000 2.280 347 A HA 0.328 4.647 4.320 -0.000 0.000 0.268 347 A C -0.362 177.163 177.584 -0.097 0.000 1.111 347 A CA -0.233 51.772 52.037 -0.053 0.000 0.814 347 A CB 0.083 18.986 19.000 -0.161 0.000 1.093 347 A HN 0.227 nan 8.150 nan 0.000 0.498 348 D N 0.055 120.341 120.400 -0.190 0.000 2.473 348 D HA 0.226 4.866 4.640 -0.000 0.000 0.226 348 D C -0.258 175.918 176.300 -0.207 0.000 1.089 348 D CA -0.358 53.583 54.000 -0.099 0.000 0.883 348 D CB 0.142 40.898 40.800 -0.074 0.000 1.029 348 D HN 0.498 nan 8.370 nan 0.000 0.517 349 W N 2.664 124.001 121.300 0.061 0.000 2.961 349 W HA 0.075 4.735 4.660 -0.000 0.000 0.240 349 W C 1.930 178.453 176.519 0.007 0.000 1.305 349 W CA -0.247 57.128 57.345 0.051 0.000 1.465 349 W CB 0.174 29.680 29.460 0.077 0.000 1.135 349 W HN 0.286 nan 8.180 nan 0.000 0.688 350 R N 0.191 120.716 120.500 0.042 0.000 2.200 350 R HA 0.080 4.420 4.340 -0.000 0.000 0.208 350 R C 0.711 177.014 176.300 0.005 0.000 1.033 350 R CA 0.214 56.305 56.100 -0.016 0.000 1.000 350 R CB -0.263 29.918 30.300 -0.198 0.000 0.906 350 R HN 0.131 nan 8.270 nan 0.000 0.462 351 I N 2.939 123.494 120.570 -0.026 0.000 2.742 351 I HA -0.088 4.082 4.170 -0.000 0.000 0.287 351 I C 0.250 176.369 176.117 0.005 0.000 1.186 351 I CA 0.601 61.882 61.300 -0.032 0.000 1.417 351 I CB 0.151 38.107 38.000 -0.074 0.000 1.377 351 I HN -0.052 nan 8.210 nan 0.000 0.556 352 R N 6.562 127.062 120.500 0.000 0.000 2.494 352 R HA 0.577 4.917 4.340 -0.000 0.000 0.305 352 R C -2.199 174.070 176.300 -0.052 0.000 0.959 352 R CA -1.834 54.263 56.100 -0.005 0.000 0.864 352 R CB 1.045 31.371 30.300 0.042 0.000 1.159 352 R HN 0.370 nan 8.270 nan 0.000 0.446 353 P HA 0.351 nan 4.420 nan 0.000 0.278 353 P C -0.204 176.998 177.300 -0.163 0.000 1.266 353 P CA -0.738 62.248 63.100 -0.191 0.000 0.807 353 P CB 0.646 32.201 31.700 -0.242 0.000 1.094 354 L N 0.435 121.526 121.223 -0.220 0.000 2.426 354 L HA 0.172 4.512 4.340 -0.000 0.000 0.271 354 L C 1.013 177.808 176.870 -0.125 0.000 1.169 354 L CA -0.328 54.446 54.840 -0.109 0.000 0.836 354 L CB 0.433 42.490 42.059 -0.003 0.000 1.112 354 L HN 0.554 nan 8.230 nan 0.000 0.465 355 S N 1.965 117.598 115.700 -0.111 0.000 2.593 355 S HA 0.160 4.629 4.470 -0.000 0.000 0.269 355 S C 0.830 175.388 174.600 -0.071 0.000 1.334 355 S CA -0.700 57.445 58.200 -0.091 0.000 1.015 355 S CB 1.270 64.419 63.200 -0.085 0.000 0.912 355 S HN 0.600 nan 8.310 nan 0.000 0.541 356 K N 1.592 121.967 120.400 -0.041 0.000 2.020 356 K HA -0.078 4.242 4.320 -0.000 0.000 0.212 356 K C -0.670 175.934 176.600 0.005 0.000 1.050 356 K CA 1.673 57.957 56.287 -0.005 0.000 0.929 356 K CB -1.422 31.086 32.500 0.013 0.000 0.714 356 K HN 0.598 nan 8.250 nan 0.000 0.443 357 P HA -0.171 nan 4.420 nan 0.000 0.216 357 P C 1.347 178.489 177.300 -0.264 0.000 1.150 357 P CA 1.658 64.720 63.100 -0.063 0.000 0.837 357 P CB -0.053 31.662 31.700 0.025 0.000 0.786 358 M N -1.174 118.218 119.600 -0.346 0.000 2.200 358 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 358 M C 2.151 178.500 176.300 0.080 0.000 1.066 358 M CA 1.679 56.761 55.300 -0.363 0.000 1.127 358 M CB -1.189 31.097 32.600 -0.523 0.000 1.379 358 M HN -0.074 nan 8.290 nan 0.000 0.420 359 T N 1.014 115.619 114.554 0.084 0.000 2.746 359 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 359 T C 1.872 176.691 174.700 0.199 0.000 1.039 359 T CA 1.597 63.801 62.100 0.174 0.000 1.142 359 T CB -0.207 68.717 68.868 0.094 0.000 0.866 359 T HN 0.488 nan 8.240 nan 0.000 0.444 360 A N 1.244 124.191 122.820 0.211 0.000 1.897 360 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 360 A C 2.623 180.458 177.584 0.419 0.000 1.181 360 A CA 1.612 53.884 52.037 0.391 0.000 0.620 360 A CB -1.028 18.206 19.000 0.389 0.000 0.821 360 A HN 0.486 nan 8.150 nan 0.000 0.443 361 A N -0.198 122.794 122.820 0.287 0.000 1.972 361 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 361 A C 2.418 180.191 177.584 0.315 0.000 1.169 361 A CA 1.975 54.209 52.037 0.328 0.000 0.635 361 A CB -0.790 18.345 19.000 0.226 0.000 0.810 361 A HN 0.962 nan 8.150 nan 0.000 0.446 362 A N -0.390 122.606 122.820 0.294 0.000 1.897 362 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 362 A C 2.224 179.877 177.584 0.115 0.000 1.181 362 A CA 1.416 53.547 52.037 0.157 0.000 0.620 362 A CB -0.454 18.633 19.000 0.145 0.000 0.821 362 A HN 0.530 nan 8.150 nan 0.000 0.443 363 R N -0.110 120.469 120.500 0.132 0.000 2.096 363 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 363 R C 2.071 178.414 176.300 0.073 0.000 1.127 363 R CA 1.359 57.464 56.100 0.009 0.000 0.968 363 R CB -0.363 29.824 30.300 -0.187 0.000 0.861 363 R HN 0.411 nan 8.270 nan 0.000 0.440 364 A N 0.743 123.716 122.820 0.255 0.000 2.121 364 A HA -0.125 4.194 4.320 -0.000 0.000 0.218 364 A C 1.313 178.995 177.584 0.164 0.000 1.154 364 A CA 1.465 53.628 52.037 0.210 0.000 0.679 364 A CB -0.221 18.739 19.000 -0.066 0.000 0.795 364 A HN 0.364 nan 8.150 nan 0.000 0.458 365 D N -0.567 119.913 120.400 0.134 0.000 2.183 365 D HA -0.081 4.558 4.640 -0.000 0.000 0.203 365 D C 1.981 178.335 176.300 0.090 0.000 0.969 365 D CA 1.995 56.064 54.000 0.115 0.000 0.842 365 D CB -0.086 40.759 40.800 0.075 0.000 0.957 365 D HN 0.643 nan 8.370 nan 0.000 0.484 366 T N -3.407 111.177 114.554 0.049 0.000 2.959 366 T HA -0.025 4.325 4.350 -0.000 0.000 0.254 366 T C 1.660 176.343 174.700 -0.028 0.000 1.003 366 T CA -0.168 61.931 62.100 -0.003 0.000 0.950 366 T CB -0.026 68.804 68.868 -0.063 0.000 1.090 366 T HN 0.139 nan 8.240 nan 0.000 0.503 367 H N 0.729 119.698 119.070 -0.168 0.000 2.387 367 H HA -0.031 4.524 4.556 -0.000 0.000 0.299 367 H C 0.810 175.911 175.328 -0.380 0.000 1.099 367 H CA 1.565 57.391 56.048 -0.369 0.000 1.315 367 H CB -0.192 29.207 29.762 -0.604 0.000 1.380 367 H HN 0.514 nan 8.280 nan 0.000 0.513 368 F N -0.694 119.244 119.950 -0.019 0.000 2.721 368 F HA 0.056 4.583 4.527 -0.000 0.000 0.301 368 F C 2.062 177.850 175.800 -0.021 0.000 1.096 368 F CA -0.290 57.687 58.000 -0.038 0.000 1.308 368 F CB -0.033 39.000 39.000 0.056 0.000 1.086 368 F HN 0.063 nan 8.300 nan 0.000 0.587 369 L N 0.460 121.769 121.223 0.144 0.000 2.083 369 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 369 L C 2.015 178.938 176.870 0.089 0.000 1.083 369 L CA 1.776 56.684 54.840 0.115 0.000 0.752 369 L CB -0.660 41.447 42.059 0.081 0.000 0.899 369 L HN 0.160 nan 8.230 nan 0.000 0.433 370 L N -0.736 120.507 121.223 0.033 0.000 2.141 370 L HA -0.219 4.121 4.340 -0.000 0.000 0.209 370 L C 2.387 179.320 176.870 0.107 0.000 1.094 370 L CA 1.496 56.378 54.840 0.071 0.000 0.763 370 L CB -0.777 41.285 42.059 0.005 0.000 0.908 370 L HN 0.494 nan 8.230 nan 0.000 0.437 371 N N 1.038 119.769 118.700 0.052 0.000 2.188 371 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 371 N C 1.963 177.471 175.510 -0.004 0.000 1.018 371 N CA 1.096 54.164 53.050 0.029 0.000 0.858 371 N CB 0.116 38.639 38.487 0.060 0.000 0.989 371 N HN 0.305 nan 8.380 nan 0.000 0.426 372 I N 0.517 121.100 120.570 0.021 0.000 2.315 372 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 372 I C 2.343 178.423 176.117 -0.063 0.000 1.117 372 I CA 0.830 62.082 61.300 -0.081 0.000 1.404 372 I CB -0.457 37.537 38.000 -0.009 0.000 1.071 372 I HN 0.209 nan 8.210 nan 0.000 0.419 373 Y N 2.268 122.498 120.300 -0.116 0.000 2.128 373 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 373 Y C 2.141 177.864 175.900 -0.294 0.000 1.154 373 Y CA 1.698 59.657 58.100 -0.235 0.000 1.149 373 Y CB -0.614 37.681 38.460 -0.276 0.000 0.976 373 Y HN 0.207 nan 8.280 nan 0.000 0.505 374 D N 0.142 120.265 120.400 -0.463 0.000 2.104 374 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 374 D C 2.136 178.223 176.300 -0.354 0.000 0.994 374 D CA 1.886 55.581 54.000 -0.509 0.000 0.830 374 D CB -0.414 40.236 40.800 -0.250 0.000 0.959 374 D HN 0.592 nan 8.370 nan 0.000 0.452 375 Q N 0.009 119.663 119.800 -0.244 0.000 2.079 375 Q HA -0.049 4.290 4.340 -0.000 0.000 0.200 375 Q C 2.629 178.520 176.000 -0.180 0.000 0.974 375 Q CA 0.689 56.378 55.803 -0.189 0.000 0.840 375 Q CB -0.069 28.547 28.738 -0.202 0.000 0.898 375 Q HN 0.322 nan 8.270 nan 0.000 0.430 376 L N 0.214 121.321 121.223 -0.192 0.000 2.056 376 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 376 L C 2.716 179.575 176.870 -0.018 0.000 1.078 376 L CA 1.102 55.908 54.840 -0.056 0.000 0.749 376 L CB -0.548 41.561 42.059 0.083 0.000 0.901 376 L HN 0.210 nan 8.230 nan 0.000 0.433 377 R N 0.631 121.024 120.500 -0.178 0.000 2.080 377 R HA -0.192 4.148 4.340 -0.000 0.000 0.236 377 R C 2.153 178.370 176.300 -0.138 0.000 1.137 377 R CA 2.015 57.989 56.100 -0.210 0.000 0.943 377 R CB -0.203 29.696 30.300 -0.667 0.000 0.846 377 R HN 0.386 nan 8.270 nan 0.000 0.431 378 N N 0.919 119.513 118.700 -0.178 0.000 2.149 378 N HA -0.195 4.545 4.740 -0.000 0.000 0.188 378 N C 1.623 177.100 175.510 -0.055 0.000 1.019 378 N CA 1.326 54.310 53.050 -0.111 0.000 0.857 378 N CB -0.279 38.142 38.487 -0.109 0.000 0.997 378 N HN 0.149 nan 8.380 nan 0.000 0.426 379 K N 1.253 121.629 120.400 -0.040 0.000 2.148 379 K HA 0.082 4.402 4.320 -0.000 0.000 0.204 379 K C 1.920 178.524 176.600 0.006 0.000 1.050 379 K CA 0.706 56.990 56.287 -0.005 0.000 0.942 379 K CB -0.326 32.182 32.500 0.014 0.000 0.724 379 K HN 0.148 nan 8.250 nan 0.000 0.446 380 L N -0.073 121.158 121.223 0.013 0.000 2.072 380 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 380 L C 2.281 179.155 176.870 0.006 0.000 1.079 380 L CA 1.000 55.854 54.840 0.024 0.000 0.752 380 L CB -0.314 41.783 42.059 0.062 0.000 0.906 380 L HN 0.126 nan 8.230 nan 0.000 0.436 381 I N -0.196 120.370 120.570 -0.007 0.000 2.202 381 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 381 I C 2.576 178.686 176.117 -0.012 0.000 1.091 381 I CA 1.343 62.635 61.300 -0.014 0.000 1.368 381 I CB -0.281 37.702 38.000 -0.030 0.000 1.058 381 I HN 0.307 nan 8.210 nan 0.000 0.410 382 E N 0.769 120.961 120.200 -0.013 0.000 2.267 382 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 382 E C 1.492 178.090 176.600 -0.003 0.000 0.998 382 E CA 1.537 57.932 56.400 -0.008 0.000 0.830 382 E CB 0.120 29.816 29.700 -0.007 0.000 0.751 382 E HN 0.537 nan 8.360 nan 0.000 0.491 383 S N -0.829 114.871 115.700 -0.000 0.000 2.650 383 S HA 0.119 4.589 4.470 -0.000 0.000 0.240 383 S C 0.199 174.797 174.600 -0.003 0.000 1.007 383 S CA -0.131 58.070 58.200 0.001 0.000 0.984 383 S CB -0.085 63.119 63.200 0.007 0.000 0.910 383 S HN 0.385 nan 8.310 nan 0.000 0.509 384 N N 1.429 120.126 118.700 -0.006 0.000 2.696 384 N HA -0.160 4.579 4.740 -0.000 0.000 0.256 384 N C -0.128 175.375 175.510 -0.011 0.000 1.031 384 N CA 0.675 53.719 53.050 -0.009 0.000 0.730 384 N CB -0.510 37.971 38.487 -0.011 0.000 0.894 384 N HN 0.588 nan 8.380 nan 0.000 0.544 385 K N -0.059 120.336 120.400 -0.008 0.000 2.517 385 K HA 0.074 4.394 4.320 -0.000 0.000 0.210 385 K C 1.297 177.890 176.600 -0.011 0.000 1.166 385 K CA -0.408 55.872 56.287 -0.012 0.000 1.030 385 K CB 0.354 32.848 32.500 -0.010 0.000 0.974 385 K HN 0.114 nan 8.250 nan 0.000 0.585 386 L N 1.847 123.069 121.223 -0.002 0.000 2.017 386 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 386 L C 2.185 179.042 176.870 -0.021 0.000 1.073 386 L CA 2.034 56.878 54.840 0.007 0.000 0.745 386 L CB -0.534 41.534 42.059 0.015 0.000 0.894 386 L HN 0.174 nan 8.230 nan 0.000 0.432 387 A N -0.449 122.359 122.820 -0.020 0.000 1.917 387 A HA -0.165 4.155 4.320 -0.000 0.000 0.219 387 A C 2.353 179.938 177.584 0.003 0.000 1.182 387 A CA 1.844 53.873 52.037 -0.014 0.000 0.633 387 A CB -1.675 17.313 19.000 -0.019 0.000 0.819 387 A HN 0.559 nan 8.150 nan 0.000 0.448 388 G N -0.846 107.947 108.800 -0.011 0.000 2.418 388 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.217 388 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.217 388 G C 1.490 176.388 174.900 -0.003 0.000 1.158 388 G CA 1.201 46.308 45.100 0.012 0.000 0.771 388 G HN 0.344 nan 8.290 nan 0.000 0.545 389 V N 0.946 120.817 119.914 -0.071 0.000 2.427 389 V HA -0.074 4.046 4.120 -0.000 0.000 0.248 389 V C 2.875 178.851 176.094 -0.196 0.000 1.051 389 V CA 1.202 63.401 62.300 -0.169 0.000 1.048 389 V CB -0.329 31.363 31.823 -0.219 0.000 0.666 389 V HN 0.339 nan 8.190 nan 0.000 0.456 390 L N -1.207 119.940 121.223 -0.127 0.000 2.093 390 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 390 L C 2.494 179.380 176.870 0.028 0.000 1.085 390 L CA 1.855 56.631 54.840 -0.107 0.000 0.755 390 L CB -0.720 41.219 42.059 -0.201 0.000 0.904 390 L HN 0.433 nan 8.230 nan 0.000 0.435 391 Y N 1.294 121.547 120.300 -0.078 0.000 2.114 391 Y HA -0.234 4.316 4.550 -0.000 0.000 0.284 391 Y C 2.617 178.437 175.900 -0.132 0.000 1.143 391 Y CA 1.518 59.576 58.100 -0.070 0.000 1.135 391 Y CB -0.199 38.214 38.460 -0.079 0.000 0.980 391 Y HN 0.100 nan 8.280 nan 0.000 0.499 392 E N 0.036 120.015 120.200 -0.368 0.000 2.097 392 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 392 E C 2.324 178.626 176.600 -0.497 0.000 1.000 392 E CA 1.652 57.682 56.400 -0.617 0.000 0.804 392 E CB -0.430 28.797 29.700 -0.788 0.000 0.740 392 E HN 0.501 nan 8.360 nan 0.000 0.454 393 S N 0.667 116.182 115.700 -0.308 0.000 2.383 393 S HA -0.091 4.379 4.470 -0.000 0.000 0.227 393 S C 1.900 176.432 174.600 -0.114 0.000 1.026 393 S CA 0.752 58.853 58.200 -0.164 0.000 0.981 393 S CB -0.115 63.015 63.200 -0.117 0.000 0.818 393 S HN 0.233 nan 8.310 nan 0.000 0.472 394 R N 1.417 121.860 120.500 -0.096 0.000 2.096 394 R HA 0.040 4.380 4.340 -0.000 0.000 0.235 394 R C 1.738 177.948 176.300 -0.150 0.000 1.127 394 R CA 1.130 57.185 56.100 -0.075 0.000 0.968 394 R CB -0.320 29.961 30.300 -0.031 0.000 0.861 394 R HN 0.351 nan 8.270 nan 0.000 0.440 395 N N 0.208 118.751 118.700 -0.262 0.000 2.331 395 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 395 N C 1.796 177.222 175.510 -0.140 0.000 1.019 395 N CA 0.746 53.654 53.050 -0.237 0.000 0.881 395 N CB -0.003 38.258 38.487 -0.377 0.000 0.972 395 N HN 0.014 nan 8.380 nan 0.000 0.435 396 V N 1.508 121.340 119.914 -0.135 0.000 2.358 396 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 396 V C 2.331 178.385 176.094 -0.068 0.000 1.047 396 V CA 1.741 63.999 62.300 -0.071 0.000 1.035 396 V CB -0.744 31.052 31.823 -0.047 0.000 0.658 396 V HN 0.265 nan 8.190 nan 0.000 0.452 397 A N -0.770 122.004 122.820 -0.075 0.000 2.066 397 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 397 A C 2.195 179.830 177.584 0.084 0.000 1.157 397 A CA 1.432 53.453 52.037 -0.026 0.000 0.670 397 A CB -0.335 18.639 19.000 -0.043 0.000 0.804 397 A HN 0.519 nan 8.150 nan 0.000 0.453 398 K N -0.291 120.109 120.400 -0.001 0.000 2.418 398 K HA 0.059 4.379 4.320 -0.000 0.000 0.195 398 K C 0.314 177.046 176.600 0.220 0.000 1.035 398 K CA -0.135 56.144 56.287 -0.013 0.000 1.003 398 K CB 0.051 32.501 32.500 -0.083 0.000 0.793 398 K HN 0.387 nan 8.250 nan 0.000 0.494 399 R N 1.588 122.172 120.500 0.141 0.000 2.566 399 R HA -0.037 4.303 4.340 -0.000 0.000 0.273 399 R C 0.104 176.518 176.300 0.191 0.000 0.981 399 R CA 0.512 56.686 56.100 0.122 0.000 1.091 399 R CB 0.279 30.602 30.300 0.039 0.000 0.924 399 R HN 0.075 nan 8.270 nan 0.000 0.411 400 R N 2.847 123.437 120.500 0.150 0.000 2.562 400 R HA 0.228 4.568 4.340 -0.000 0.000 0.298 400 R C -1.202 175.143 176.300 0.075 0.000 0.961 400 R CA -0.675 55.500 56.100 0.125 0.000 0.881 400 R CB 0.897 31.279 30.300 0.137 0.000 1.159 400 R HN 0.429 nan 8.270 nan 0.000 0.450 401 F N 2.977 122.844 119.950 -0.139 0.000 2.404 401 F HA 0.414 4.941 4.527 -0.000 0.000 0.345 401 F C -0.624 174.999 175.800 -0.295 0.000 1.110 401 F CA -0.247 57.598 58.000 -0.259 0.000 1.130 401 F CB 1.252 39.935 39.000 -0.528 0.000 1.129 401 F HN 0.565 nan 8.300 nan 0.000 0.500 402 E N 3.897 123.363 120.200 -1.223 0.000 2.390 402 E HA 0.334 4.683 4.350 -0.000 0.000 0.277 402 E C -1.856 174.139 176.600 -1.008 0.000 0.939 402 E CA -0.671 55.142 56.400 -0.978 0.000 0.769 402 E CB 0.925 30.408 29.700 -0.361 0.000 1.251 402 E HN 0.451 nan 8.360 nan 0.000 0.450 403 Y N 1.583 121.623 120.300 -0.432 0.000 2.497 403 Y HA 0.080 4.630 4.550 -0.000 0.000 0.334 403 Y C 1.959 177.781 175.900 -0.130 0.000 1.199 403 Y CA 0.653 58.639 58.100 -0.190 0.000 1.425 403 Y CB 1.040 39.537 38.460 0.062 0.000 1.291 403 Y HN 0.665 nan 8.280 nan 0.000 0.562 404 S N 1.814 117.569 115.700 0.091 0.000 2.387 404 S HA -0.275 4.194 4.470 -0.000 0.000 0.230 404 S C 2.188 176.742 174.600 -0.076 0.000 1.035 404 S CA 1.986 60.174 58.200 -0.019 0.000 1.014 404 S CB -0.225 62.986 63.200 0.018 0.000 0.836 404 S HN 0.781 nan 8.310 nan 0.000 0.466 405 K N -0.798 119.527 120.400 -0.126 0.000 2.097 405 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 405 K C 0.360 176.698 176.600 -0.437 0.000 1.049 405 K CA 1.416 57.486 56.287 -0.361 0.000 0.933 405 K CB -0.173 31.965 32.500 -0.604 0.000 0.717 405 K HN 0.542 nan 8.250 nan 0.000 0.442 406 Y N 1.442 121.767 120.300 0.042 0.000 2.756 406 Y HA 0.193 4.742 4.550 -0.000 0.000 0.300 406 Y C -0.237 175.642 175.900 -0.035 0.000 1.113 406 Y CA -0.773 57.342 58.100 0.025 0.000 1.291 406 Y CB -0.031 38.473 38.460 0.074 0.000 1.175 406 Y HN 0.024 nan 8.280 nan 0.000 0.534 407 R N 1.166 121.671 120.500 0.009 0.000 2.441 407 R HA 0.399 4.739 4.340 -0.000 0.000 0.284 407 R C -2.721 173.554 176.300 -0.042 0.000 1.070 407 R CA -1.659 54.407 56.100 -0.056 0.000 1.047 407 R CB 0.023 30.261 30.300 -0.102 0.000 1.016 407 R HN -0.050 nan 8.270 nan 0.000 0.477 408 P HA -0.043 nan 4.420 nan 0.000 0.270 408 P C 0.592 177.872 177.300 -0.033 0.000 1.223 408 P CA -0.290 62.786 63.100 -0.040 0.000 0.785 408 P CB 0.807 32.472 31.700 -0.059 0.000 0.923 409 L N 0.515 121.727 121.223 -0.018 0.000 1.921 409 L HA -0.091 4.249 4.340 -0.000 0.000 0.219 409 L C 1.226 178.084 176.870 -0.020 0.000 1.081 409 L CA 1.665 56.493 54.840 -0.020 0.000 0.771 409 L CB -1.559 40.495 42.059 -0.008 0.000 0.888 409 L HN 0.379 nan 8.230 nan 0.000 0.433 410 T N 2.622 117.170 114.554 -0.010 0.000 2.793 410 T HA 0.087 4.437 4.350 -0.000 0.000 0.289 410 T C -2.128 172.568 174.700 -0.008 0.000 0.956 410 T CA -0.753 61.344 62.100 -0.005 0.000 1.177 410 T CB 0.212 69.081 68.868 0.003 0.000 0.897 410 T HN 0.193 nan 8.240 nan 0.000 0.533 411 P HA 0.129 nan 4.420 nan 0.000 0.268 411 P C -0.255 177.052 177.300 0.011 0.000 1.282 411 P CA -0.275 62.822 63.100 -0.005 0.000 0.880 411 P CB 0.216 31.915 31.700 -0.001 0.000 0.971 412 S N 1.668 117.374 115.700 0.009 0.000 2.747 412 S HA 0.371 4.841 4.470 -0.000 0.000 0.300 412 S C 1.198 175.821 174.600 0.039 0.000 1.121 412 S CA -0.344 57.869 58.200 0.021 0.000 0.995 412 S CB 1.089 64.296 63.200 0.013 0.000 1.113 412 S HN 0.340 nan 8.310 nan 0.000 0.547 413 S N -0.747 114.978 115.700 0.042 0.000 2.593 413 S HA 0.125 4.595 4.470 -0.000 0.000 0.217 413 S C 0.720 175.350 174.600 0.050 0.000 0.966 413 S CA 0.068 58.304 58.200 0.060 0.000 0.914 413 S CB -0.471 62.757 63.200 0.047 0.000 0.776 413 S HN 0.716 nan 8.310 nan 0.000 0.523 414 E N 0.833 121.052 120.200 0.033 0.000 2.299 414 E HA 0.228 4.578 4.350 -0.000 0.000 0.193 414 E C -0.127 176.496 176.600 0.039 0.000 0.998 414 E CA 0.261 56.678 56.400 0.028 0.000 0.851 414 E CB 0.382 30.093 29.700 0.017 0.000 0.795 414 E HN 0.387 nan 8.360 nan 0.000 0.492 415 V N 0.377 120.311 119.914 0.032 0.000 2.789 415 V HA 0.343 4.463 4.120 -0.000 0.000 0.311 415 V C -1.465 174.665 176.094 0.059 0.000 1.073 415 V CA -1.145 61.164 62.300 0.016 0.000 0.921 415 V CB 1.761 33.546 31.823 -0.063 0.000 1.009 415 V HN 0.025 nan 8.190 nan 0.000 0.426 416 Y N 3.160 123.427 120.300 -0.055 0.000 2.376 416 Y HA 0.741 5.291 4.550 -0.000 0.000 0.340 416 Y C 0.002 175.867 175.900 -0.058 0.000 0.965 416 Y CA -0.400 57.679 58.100 -0.034 0.000 1.078 416 Y CB 2.110 40.556 38.460 -0.024 0.000 1.193 416 Y HN 0.735 nan 8.280 nan 0.000 0.452 417 S N 5.355 120.498 115.700 -0.929 0.000 2.541 417 S HA 0.634 5.104 4.470 -0.000 0.000 0.280 417 S C -3.241 170.892 174.600 -0.778 0.000 1.112 417 S CA -1.974 55.839 58.200 -0.645 0.000 0.925 417 S CB 2.017 65.014 63.200 -0.337 0.000 1.067 417 S HN 0.475 nan 8.310 nan 0.000 0.479 418 P HA 0.042 nan 4.420 nan 0.000 0.257 418 P C -0.988 176.279 177.300 -0.055 0.000 1.144 418 P CA 0.723 63.820 63.100 -0.006 0.000 0.761 418 P CB -0.041 31.796 31.700 0.227 0.000 0.734 419 I N 3.271 123.866 120.570 0.042 0.000 2.359 419 I HA 0.127 4.297 4.170 -0.000 0.000 0.284 419 I C 0.796 176.988 176.117 0.125 0.000 1.018 419 I CA -0.653 60.692 61.300 0.075 0.000 1.173 419 I CB 0.798 38.876 38.000 0.129 0.000 1.326 419 I HN 0.249 nan 8.210 nan 0.000 0.462 420 E N 6.188 126.459 120.200 0.118 0.000 2.820 420 E HA -0.115 4.234 4.350 -0.000 0.000 0.251 420 E C 0.156 176.851 176.600 0.157 0.000 0.944 420 E CA 0.548 57.033 56.400 0.141 0.000 0.955 420 E CB 0.499 30.309 29.700 0.184 0.000 0.904 420 E HN 0.467 nan 8.360 nan 0.000 0.513 421 K N 3.033 123.519 120.400 0.143 0.000 2.551 421 K HA 0.080 4.400 4.320 -0.000 0.000 0.204 421 K C -0.051 176.646 176.600 0.162 0.000 1.033 421 K CA 0.372 56.748 56.287 0.149 0.000 1.187 421 K CB 0.278 32.855 32.500 0.129 0.000 0.900 421 K HN 0.422 nan 8.250 nan 0.000 0.499 422 E N -0.414 119.901 120.200 0.193 0.000 2.458 422 E HA 0.242 4.592 4.350 -0.000 0.000 0.278 422 E C -0.901 175.904 176.600 0.342 0.000 1.004 422 E CA -0.920 55.615 56.400 0.225 0.000 0.823 422 E CB 1.573 31.362 29.700 0.148 0.000 1.396 422 E HN -0.069 nan 8.360 nan 0.000 0.463 423 S N 2.125 118.092 115.700 0.446 0.000 3.028 423 S HA -0.112 4.358 4.470 -0.000 0.000 0.367 423 S C -2.377 172.499 174.600 0.460 0.000 1.192 423 S CA -0.293 58.266 58.200 0.598 0.000 0.959 423 S CB -0.568 63.006 63.200 0.624 0.000 0.637 423 S HN 0.265 nan 8.310 nan 0.000 0.461 424 P HA -0.024 nan 4.420 nan 0.000 0.261 424 P C -0.147 177.233 177.300 0.132 0.000 1.183 424 P CA -0.201 63.003 63.100 0.172 0.000 0.761 424 P CB 0.159 31.875 31.700 0.027 0.000 0.785 425 W N 7.238 128.556 121.300 0.030 0.000 2.580 425 W HA -0.133 4.527 4.660 -0.000 0.000 0.337 425 W C 0.495 176.825 176.519 -0.315 0.000 1.088 425 W CA 0.425 57.714 57.345 -0.093 0.000 1.189 425 W CB -0.504 28.942 29.460 -0.024 0.000 1.131 425 W HN 0.555 nan 8.180 nan 0.000 0.563 426 K N 2.710 122.474 120.400 -1.060 0.000 1.443 426 K HA -0.283 4.036 4.320 -0.000 0.000 0.676 426 K C 0.039 176.183 176.600 -0.760 0.000 1.943 426 K CA 0.388 56.025 56.287 -1.083 0.000 1.018 426 K CB -1.166 30.651 32.500 -1.138 0.000 1.829 426 K HN 0.494 nan 8.250 nan 0.000 0.539 427 I N 3.180 123.464 120.570 -0.478 0.000 3.192 427 I HA -0.168 4.002 4.170 -0.000 0.000 0.314 427 I C 0.706 176.725 176.117 -0.162 0.000 1.243 427 I CA 0.743 61.904 61.300 -0.231 0.000 1.404 427 I CB -1.674 36.214 38.000 -0.187 0.000 1.374 427 I HN 0.322 nan 8.210 nan 0.000 0.522 428 L N 6.349 127.579 121.223 0.012 0.000 2.464 428 L HA 0.242 4.582 4.340 -0.000 0.000 0.264 428 L C 0.961 177.848 176.870 0.028 0.000 1.199 428 L CA -0.062 54.840 54.840 0.104 0.000 0.818 428 L CB 0.046 42.337 42.059 0.387 0.000 1.102 428 L HN 0.372 nan 8.230 nan 0.000 0.473 429 M N 0.072 119.613 119.600 -0.099 0.000 2.506 429 M HA 0.117 4.597 4.480 -0.000 0.000 0.260 429 M C 1.025 177.228 176.300 -0.162 0.000 1.104 429 M CA 0.940 56.141 55.300 -0.165 0.000 1.112 429 M CB -0.637 31.813 32.600 -0.250 0.000 1.401 429 M HN 0.600 nan 8.290 nan 0.000 0.473 430 Y N 0.706 121.026 120.300 0.034 0.000 2.542 430 Y HA 0.049 4.599 4.550 -0.001 0.000 0.326 430 Y C 0.281 176.075 175.900 -0.177 0.000 1.218 430 Y CA -0.166 57.881 58.100 -0.089 0.000 1.277 430 Y CB -1.758 36.688 38.460 -0.024 0.000 1.064 430 Y HN 0.267 nan 8.280 nan 0.000 0.499 431 Q N 0.249 120.096 119.800 0.080 0.000 3.651 431 Q HA -0.247 4.093 4.340 -0.000 0.000 0.350 431 Q C -0.512 175.523 176.000 0.058 0.000 1.182 431 Q CA 0.529 56.386 55.803 0.090 0.000 1.149 431 Q CB -0.926 27.825 28.738 0.022 0.000 1.015 431 Q HN 0.618 nan 8.270 nan 0.000 0.445 432 Y N 1.541 121.886 120.300 0.075 0.000 2.550 432 Y HA -0.053 4.497 4.550 -0.000 0.000 0.351 432 Y C 1.067 176.976 175.900 0.014 0.000 1.160 432 Y CA -0.050 58.080 58.100 0.051 0.000 1.337 432 Y CB -0.168 38.323 38.460 0.051 0.000 1.196 432 Y HN 0.673 nan 8.280 nan 0.000 0.498 433 N N 1.080 119.845 118.700 0.110 0.000 2.815 433 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 433 N C -0.475 175.065 175.510 0.051 0.000 1.110 433 N CA 0.398 53.480 53.050 0.054 0.000 0.699 433 N CB -1.275 37.231 38.487 0.032 0.000 1.040 433 N HN 0.643 nan 8.380 nan 0.000 0.555 434 I N -0.216 120.401 120.570 0.079 0.000 2.948 434 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 434 I C -1.462 174.663 176.117 0.015 0.000 1.181 434 I CA -0.969 60.364 61.300 0.055 0.000 1.372 434 I CB -0.587 37.459 38.000 0.076 0.000 1.443 434 I HN -0.032 nan 8.210 nan 0.000 0.554 435 P HA 0.006 nan 4.420 nan 0.000 0.272 435 P C -1.830 175.461 177.300 -0.016 0.000 1.225 435 P CA -0.549 62.544 63.100 -0.012 0.000 0.800 435 P CB -0.058 31.631 31.700 -0.019 0.000 0.894 436 P HA -0.137 nan 4.420 nan 0.000 0.210 436 P C 0.559 177.843 177.300 -0.026 0.000 1.191 436 P CA 1.371 64.457 63.100 -0.023 0.000 0.917 436 P CB -0.300 31.388 31.700 -0.020 0.000 0.778 437 E N -0.308 119.879 120.200 -0.021 0.000 2.428 437 E HA -0.073 4.277 4.350 -0.000 0.000 0.199 437 E C 0.825 177.414 176.600 -0.018 0.000 1.172 437 E CA 0.530 56.918 56.400 -0.019 0.000 0.941 437 E CB -1.010 28.681 29.700 -0.015 0.000 1.001 437 E HN 0.284 nan 8.360 nan 0.000 0.501 438 R N 0.489 120.977 120.500 -0.020 0.000 2.577 438 R HA 0.085 4.425 4.340 -0.000 0.000 0.344 438 R C 0.922 177.211 176.300 -0.018 0.000 1.037 438 R CA 0.226 56.317 56.100 -0.015 0.000 1.102 438 R CB 0.280 30.572 30.300 -0.012 0.000 1.313 438 R HN 0.432 nan 8.270 nan 0.000 0.561 439 E N 0.230 120.408 120.200 -0.037 0.000 2.285 439 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 439 E C 1.313 177.882 176.600 -0.052 0.000 0.997 439 E CA 0.712 57.072 56.400 -0.065 0.000 0.845 439 E CB 0.074 29.713 29.700 -0.102 0.000 0.782 439 E HN -0.032 nan 8.360 nan 0.000 0.491 440 V N 1.337 121.236 119.914 -0.026 0.000 2.307 440 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 440 V C 2.351 178.455 176.094 0.017 0.000 1.045 440 V CA 1.447 63.745 62.300 -0.005 0.000 1.024 440 V CB -0.537 31.287 31.823 0.001 0.000 0.651 440 V HN 0.253 nan 8.190 nan 0.000 0.449 441 L N 0.314 121.546 121.223 0.015 0.000 1.989 441 L HA -0.134 4.206 4.340 -0.000 0.000 0.211 441 L C 2.407 179.317 176.870 0.068 0.000 1.071 441 L CA 1.912 56.769 54.840 0.029 0.000 0.749 441 L CB -0.723 41.344 42.059 0.013 0.000 0.890 441 L HN 0.130 nan 8.230 nan 0.000 0.431 442 V N 0.424 120.377 119.914 0.064 0.000 2.252 442 V HA -0.325 3.795 4.120 -0.000 0.000 0.249 442 V C 2.880 179.097 176.094 0.205 0.000 1.056 442 V CA 2.216 64.598 62.300 0.137 0.000 1.022 442 V CB -0.943 30.907 31.823 0.045 0.000 0.641 442 V HN 0.545 nan 8.190 nan 0.000 0.445 443 R N 0.198 120.729 120.500 0.052 0.000 2.081 443 R HA -0.174 4.166 4.340 -0.000 0.000 0.235 443 R C 2.214 178.633 176.300 0.198 0.000 1.131 443 R CA 2.009 58.150 56.100 0.068 0.000 0.960 443 R CB -0.392 29.910 30.300 0.004 0.000 0.856 443 R HN 0.692 nan 8.270 nan 0.000 0.436 444 E N 0.434 120.728 120.200 0.157 0.000 2.077 444 E HA -0.173 4.176 4.350 -0.000 0.000 0.193 444 E C 2.225 178.973 176.600 0.247 0.000 0.989 444 E CA 1.256 57.758 56.400 0.171 0.000 0.800 444 E CB -0.184 29.577 29.700 0.102 0.000 0.746 444 E HN 0.305 nan 8.360 nan 0.000 0.452 445 L N 0.006 121.371 121.223 0.235 0.000 2.042 445 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 445 L C 2.417 179.483 176.870 0.326 0.000 1.076 445 L CA 1.408 56.403 54.840 0.259 0.000 0.749 445 L CB -0.569 41.592 42.059 0.170 0.000 0.893 445 L HN 0.180 nan 8.230 nan 0.000 0.432 446 Y N 0.290 120.695 120.300 0.174 0.000 2.097 446 Y HA -0.315 4.234 4.550 -0.001 0.000 0.282 446 Y C 2.917 178.918 175.900 0.168 0.000 1.152 446 Y CA 1.591 59.792 58.100 0.170 0.000 1.136 446 Y CB -0.219 38.342 38.460 0.168 0.000 0.975 446 Y HN 0.209 nan 8.280 nan 0.000 0.498 447 Q N -1.611 118.397 119.800 0.346 0.000 2.124 447 Q HA -0.263 4.077 4.340 -0.000 0.000 0.202 447 Q C 2.022 178.129 176.000 0.178 0.000 0.977 447 Q CA 1.707 57.646 55.803 0.228 0.000 0.850 447 Q CB -0.591 28.268 28.738 0.201 0.000 0.901 447 Q HN 0.656 nan 8.270 nan 0.000 0.429 448 W N 2.057 123.400 121.300 0.072 0.000 2.355 448 W HA -0.179 4.482 4.660 0.001 0.000 0.309 448 W C 2.335 178.862 176.519 0.014 0.000 1.206 448 W CA 1.583 58.949 57.345 0.036 0.000 1.284 448 W CB -0.121 29.359 29.460 0.032 0.000 1.145 448 W HN -0.046 nan 8.180 nan 0.000 0.502 449 R N 0.344 120.859 120.500 0.025 0.000 2.083 449 R HA -0.234 4.105 4.340 -0.000 0.000 0.237 449 R C 1.982 178.122 176.300 -0.265 0.000 1.137 449 R CA 2.407 58.373 56.100 -0.222 0.000 0.951 449 R CB -0.982 29.303 30.300 -0.025 0.000 0.851 449 R HN 0.208 nan 8.270 nan 0.000 0.434 450 D N -0.125 120.219 120.400 -0.094 0.000 2.123 450 D HA -0.156 4.484 4.640 -0.000 0.000 0.196 450 D C 2.006 178.178 176.300 -0.212 0.000 0.992 450 D CA 1.302 55.270 54.000 -0.054 0.000 0.833 450 D CB 0.000 40.832 40.800 0.053 0.000 0.954 450 D HN 0.277 nan 8.370 nan 0.000 0.455 451 L N 0.161 121.236 121.223 -0.246 0.000 2.046 451 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 451 L C 2.350 178.996 176.870 -0.373 0.000 1.077 451 L CA 0.465 55.134 54.840 -0.286 0.000 0.747 451 L CB -0.384 41.549 42.059 -0.210 0.000 0.896 451 L HN 0.214 nan 8.230 nan 0.000 0.432 452 I N 0.188 120.433 120.570 -0.543 0.000 2.252 452 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 452 I C 2.878 178.770 176.117 -0.376 0.000 1.102 452 I CA 1.460 62.450 61.300 -0.517 0.000 1.385 452 I CB -1.444 36.050 38.000 -0.844 0.000 1.064 452 I HN 0.183 nan 8.210 nan 0.000 0.414 453 A N 1.260 123.863 122.820 -0.361 0.000 1.883 453 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 453 A C 2.510 179.937 177.584 -0.262 0.000 1.186 453 A CA 1.702 53.620 52.037 -0.198 0.000 0.624 453 A CB -0.664 18.351 19.000 0.024 0.000 0.822 453 A HN 0.327 nan 8.150 nan 0.000 0.444 454 R N -1.133 119.030 120.500 -0.561 0.000 2.073 454 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 454 R C 2.584 178.661 176.300 -0.372 0.000 1.134 454 R CA 1.621 57.260 56.100 -0.769 0.000 0.952 454 R CB -0.340 29.488 30.300 -0.787 0.000 0.850 454 R HN 0.639 nan 8.270 nan 0.000 0.433 455 R N 0.932 121.271 120.500 -0.269 0.000 2.080 455 R HA -0.148 4.192 4.340 -0.000 0.000 0.236 455 R C 0.725 176.970 176.300 -0.091 0.000 1.137 455 R CA 2.126 58.133 56.100 -0.154 0.000 0.943 455 R CB -0.049 30.174 30.300 -0.128 0.000 0.846 455 R HN 0.113 nan 8.270 nan 0.000 0.431 456 D N 0.286 120.644 120.400 -0.069 0.000 2.340 456 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 456 D C -0.387 175.903 176.300 -0.017 0.000 1.039 456 D CA 0.483 54.485 54.000 0.004 0.000 0.866 456 D CB -0.189 40.693 40.800 0.137 0.000 0.913 456 D HN 0.297 nan 8.370 nan 0.000 0.523 457 D N 1.303 121.671 120.400 -0.053 0.000 2.812 457 D HA -0.172 4.468 4.640 -0.000 0.000 0.237 457 D C -0.681 175.619 176.300 -0.001 0.000 1.162 457 D CA 0.731 54.725 54.000 -0.010 0.000 0.740 457 D CB -0.364 40.438 40.800 0.005 0.000 1.000 457 D HN 0.106 nan 8.370 nan 0.000 0.416 458 E N -0.397 119.812 120.200 0.015 0.000 2.410 458 E HA 0.533 4.883 4.350 -0.000 0.000 0.269 458 E C 0.041 176.658 176.600 0.028 0.000 0.937 458 E CA -0.693 55.689 56.400 -0.030 0.000 0.793 458 E CB 1.411 31.119 29.700 0.014 0.000 1.314 458 E HN 0.250 nan 8.360 nan 0.000 0.447 459 S N -0.141 115.532 115.700 -0.045 0.000 2.601 459 S HA 0.286 4.755 4.470 -0.000 0.000 0.271 459 S C -2.019 172.584 174.600 0.005 0.000 1.305 459 S CA -1.042 57.137 58.200 -0.035 0.000 1.022 459 S CB 1.514 64.697 63.200 -0.029 0.000 0.940 459 S HN 0.130 nan 8.310 nan 0.000 0.525 460 P HA -0.170 nan 4.420 nan 0.000 0.216 460 P C 1.610 178.901 177.300 -0.014 0.000 1.150 460 P CA 1.329 64.423 63.100 -0.010 0.000 0.837 460 P CB -0.029 31.679 31.700 0.013 0.000 0.786 461 R N -1.492 119.039 120.500 0.052 0.000 2.092 461 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 461 R C 2.163 178.532 176.300 0.114 0.000 1.119 461 R CA 1.234 57.396 56.100 0.104 0.000 0.970 461 R CB -1.781 28.637 30.300 0.196 0.000 0.864 461 R HN 0.121 nan 8.270 nan 0.000 0.440 462 F N 2.148 122.037 119.950 -0.101 0.000 2.134 462 F HA -0.111 4.416 4.527 0.000 0.000 0.299 462 F C 1.951 177.668 175.800 -0.138 0.000 1.097 462 F CA 1.220 59.052 58.000 -0.279 0.000 1.264 462 F CB -0.155 38.439 39.000 -0.678 0.000 1.001 462 F HN -0.185 nan 8.300 nan 0.000 0.479 463 V N 0.140 119.873 119.914 -0.300 0.000 2.358 463 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 463 V C 0.983 176.962 176.094 -0.192 0.000 1.047 463 V CA 1.839 63.881 62.300 -0.431 0.000 1.035 463 V CB -0.413 31.121 31.823 -0.482 0.000 0.658 463 V HN 0.483 nan 8.190 nan 0.000 0.452 464 M N 0.678 120.210 119.600 -0.112 0.000 2.437 464 M HA 0.311 4.790 4.480 -0.000 0.000 0.203 464 M C -3.200 173.076 176.300 -0.040 0.000 0.957 464 M CA -1.218 54.059 55.300 -0.039 0.000 0.872 464 M CB 2.223 34.852 32.600 0.049 0.000 2.556 464 M HN -0.079 nan 8.290 nan 0.000 0.428 465 P HA 0.170 nan 4.420 nan 0.000 0.275 465 P C -0.165 177.105 177.300 -0.050 0.000 1.228 465 P CA 0.088 63.181 63.100 -0.012 0.000 0.786 465 P CB 0.588 32.299 31.700 0.018 0.000 0.927 466 N N 1.849 120.516 118.700 -0.054 0.000 2.133 466 N HA -0.245 4.495 4.740 -0.000 0.000 0.193 466 N C 1.654 177.087 175.510 -0.128 0.000 1.012 466 N CA 1.468 54.473 53.050 -0.074 0.000 0.871 466 N CB -0.461 38.033 38.487 0.012 0.000 1.011 466 N HN 0.625 nan 8.380 nan 0.000 0.435 467 Q N 0.275 120.021 119.800 -0.089 0.000 2.124 467 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 467 Q C 2.067 177.974 176.000 -0.155 0.000 0.977 467 Q CA 0.902 56.620 55.803 -0.140 0.000 0.850 467 Q CB -0.014 28.726 28.738 0.003 0.000 0.901 467 Q HN 0.253 nan 8.270 nan 0.000 0.429 468 L N 0.516 121.686 121.223 -0.088 0.000 2.044 468 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 468 L C 2.129 178.954 176.870 -0.075 0.000 1.075 468 L CA 1.382 56.184 54.840 -0.062 0.000 0.747 468 L CB -0.714 41.323 42.059 -0.036 0.000 0.903 468 L HN 0.364 nan 8.230 nan 0.000 0.435 469 L N -0.492 120.677 121.223 -0.090 0.000 2.012 469 L HA -0.216 4.124 4.340 -0.000 0.000 0.210 469 L C 2.491 179.301 176.870 -0.099 0.000 1.073 469 L CA 1.743 56.536 54.840 -0.078 0.000 0.748 469 L CB -0.496 41.492 42.059 -0.118 0.000 0.891 469 L HN 0.370 nan 8.230 nan 0.000 0.431 470 A N -0.242 122.445 122.820 -0.221 0.000 1.902 470 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 470 A C 2.447 179.903 177.584 -0.213 0.000 1.181 470 A CA 1.775 53.594 52.037 -0.363 0.000 0.623 470 A CB -1.012 17.312 19.000 -1.127 0.000 0.818 470 A HN 0.607 nan 8.150 nan 0.000 0.443 471 A N -0.351 122.389 122.820 -0.133 0.000 1.908 471 A HA -0.075 4.244 4.320 -0.000 0.000 0.218 471 A C 2.180 179.854 177.584 0.150 0.000 1.181 471 A CA 1.598 53.683 52.037 0.080 0.000 0.627 471 A CB -0.606 18.433 19.000 0.065 0.000 0.818 471 A HN 0.481 nan 8.150 nan 0.000 0.445 472 L N -0.677 120.572 121.223 0.042 0.000 2.027 472 L HA -0.153 4.187 4.340 -0.000 0.000 0.206 472 L C 2.510 179.399 176.870 0.031 0.000 1.074 472 L CA 1.113 55.976 54.840 0.039 0.000 0.745 472 L CB -0.497 41.556 42.059 -0.010 0.000 0.898 472 L HN 0.245 nan 8.230 nan 0.000 0.433 473 V N -0.125 119.788 119.914 -0.001 0.000 2.407 473 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 473 V C 2.670 178.737 176.094 -0.044 0.000 1.055 473 V CA 1.729 64.022 62.300 -0.012 0.000 1.049 473 V CB -0.906 30.915 31.823 -0.004 0.000 0.662 473 V HN 0.475 nan 8.190 nan 0.000 0.455 474 A N -1.069 121.700 122.820 -0.084 0.000 1.897 474 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 474 A C 1.966 179.328 177.584 -0.370 0.000 1.181 474 A CA 1.623 53.511 52.037 -0.249 0.000 0.620 474 A CB -0.538 18.243 19.000 -0.366 0.000 0.821 474 A HN 0.592 nan 8.150 nan 0.000 0.443 475 Y N 0.463 120.752 120.300 -0.018 0.000 2.478 475 Y HA 0.115 4.664 4.550 -0.001 0.000 0.261 475 Y C 1.445 177.333 175.900 -0.020 0.000 1.127 475 Y CA 0.710 58.800 58.100 -0.016 0.000 1.288 475 Y CB -0.261 38.188 38.460 -0.018 0.000 1.084 475 Y HN 0.444 nan 8.280 nan 0.000 0.530 476 T N -0.435 114.170 114.554 0.085 0.000 3.473 476 T HA -0.170 4.180 4.350 -0.000 0.000 0.403 476 T C -2.410 172.312 174.700 0.036 0.000 0.768 476 T CA -0.350 61.772 62.100 0.037 0.000 2.009 476 T CB -1.860 67.013 68.868 0.008 0.000 1.715 476 T HN 0.192 nan 8.240 nan 0.000 0.666 477 P HA 0.206 nan 4.420 nan 0.000 0.268 477 P C 0.958 178.252 177.300 -0.010 0.000 1.205 477 P CA 0.186 63.295 63.100 0.015 0.000 0.771 477 P CB 0.974 32.674 31.700 0.000 0.000 0.858 478 T N -2.144 112.403 114.554 -0.012 0.000 3.084 478 T HA 0.250 4.600 4.350 -0.000 0.000 0.270 478 T C -0.085 174.599 174.700 -0.026 0.000 1.008 478 T CA -0.351 61.737 62.100 -0.021 0.000 0.900 478 T CB -0.311 68.548 68.868 -0.014 0.000 1.084 478 T HN 0.469 nan 8.240 nan 0.000 0.538 479 D N -0.651 119.733 120.400 -0.026 0.000 2.579 479 D HA 0.460 5.100 4.640 -0.000 0.000 0.257 479 D C 0.971 177.252 176.300 -0.033 0.000 1.176 479 D CA -1.027 52.956 54.000 -0.028 0.000 0.914 479 D CB 1.092 41.880 40.800 -0.021 0.000 1.431 479 D HN -0.173 nan 8.370 nan 0.000 0.454 480 V N 0.261 120.156 119.914 -0.032 0.000 2.332 480 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 480 V C 2.280 178.354 176.094 -0.032 0.000 1.055 480 V CA 1.517 63.797 62.300 -0.034 0.000 1.038 480 V CB -0.788 31.018 31.823 -0.029 0.000 0.651 480 V HN 0.567 nan 8.190 nan 0.000 0.450 481 I N 0.675 121.228 120.570 -0.028 0.000 2.118 481 I HA -0.234 3.936 4.170 -0.000 0.000 0.241 481 I C 2.628 178.725 176.117 -0.034 0.000 1.070 481 I CA 1.929 63.212 61.300 -0.028 0.000 1.327 481 I CB -1.015 36.971 38.000 -0.023 0.000 1.034 481 I HN 0.430 nan 8.210 nan 0.000 0.405 482 G N 0.255 109.036 108.800 -0.031 0.000 2.442 482 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.219 482 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.219 482 G C 1.702 176.577 174.900 -0.042 0.000 1.141 482 G CA 0.939 46.019 45.100 -0.034 0.000 0.763 482 G HN 0.258 nan 8.290 nan 0.000 0.554 483 V N 0.967 120.856 119.914 -0.042 0.000 2.307 483 V HA -0.162 3.958 4.120 -0.000 0.000 0.245 483 V C 3.132 179.197 176.094 -0.049 0.000 1.045 483 V CA 1.830 64.102 62.300 -0.048 0.000 1.024 483 V CB -0.194 31.595 31.823 -0.057 0.000 0.651 483 V HN 0.413 nan 8.190 nan 0.000 0.449 484 V N -0.806 119.081 119.914 -0.044 0.000 3.041 484 V HA 0.007 4.127 4.120 -0.000 0.000 0.260 484 V C 1.901 177.968 176.094 -0.046 0.000 1.105 484 V CA 1.565 63.841 62.300 -0.040 0.000 1.125 484 V CB -0.392 31.411 31.823 -0.033 0.000 0.730 484 V HN 0.599 nan 8.190 nan 0.000 0.479 485 S N -0.329 115.339 115.700 -0.054 0.000 2.614 485 S HA 0.374 4.844 4.470 -0.000 0.000 0.230 485 S C 0.423 174.968 174.600 -0.092 0.000 0.952 485 S CA -0.442 57.721 58.200 -0.062 0.000 0.949 485 S CB -0.905 62.261 63.200 -0.055 0.000 0.786 485 S HN 0.524 nan 8.310 nan 0.000 0.478 486 L N 3.286 124.447 121.223 -0.102 0.000 2.584 486 L HA 0.021 4.360 4.340 -0.000 0.000 0.272 486 L C 2.154 178.927 176.870 -0.163 0.000 1.195 486 L CA 0.193 54.937 54.840 -0.160 0.000 0.920 486 L CB 0.236 42.220 42.059 -0.126 0.000 1.173 486 L HN 0.541 nan 8.230 nan 0.000 0.489 487 T N -0.448 113.968 114.554 -0.230 0.000 2.755 487 T HA -0.290 4.060 4.350 -0.000 0.000 0.266 487 T C 1.306 175.940 174.700 -0.110 0.000 1.041 487 T CA 2.163 64.161 62.100 -0.170 0.000 1.147 487 T CB -0.374 68.366 68.868 -0.212 0.000 0.847 487 T HN 0.682 nan 8.240 nan 0.000 0.478 488 N N 1.699 120.333 118.700 -0.111 0.000 2.135 488 N HA 0.401 5.141 4.740 -0.000 0.000 0.186 488 N C 1.123 176.609 175.510 -0.040 0.000 1.027 488 N CA 1.300 54.318 53.050 -0.053 0.000 0.849 488 N CB -0.334 38.133 38.487 -0.034 0.000 1.002 488 N HN 0.897 nan 8.380 nan 0.000 0.425 489 G N -1.795 106.975 108.800 -0.049 0.000 2.347 489 G HA2 0.253 4.213 3.960 -0.000 0.000 0.341 489 G HA3 0.253 4.213 3.960 -0.000 0.000 0.341 489 G C -1.894 172.985 174.900 -0.035 0.000 1.287 489 G CA -0.694 44.384 45.100 -0.036 0.000 0.984 489 G HN 0.087 nan 8.290 nan 0.000 0.526 490 V N -0.051 119.846 119.914 -0.029 0.000 3.120 490 V HA 0.811 4.931 4.120 -0.000 0.000 0.303 490 V C 0.640 176.715 176.094 -0.031 0.000 1.238 490 V CA 0.027 62.309 62.300 -0.029 0.000 1.008 490 V CB 2.206 34.011 31.823 -0.030 0.000 1.064 490 V HN 1.740 nan 8.190 nan 0.000 0.434 491 T N -1.137 113.392 114.554 -0.041 0.000 2.862 491 T HA 0.388 4.738 4.350 -0.000 0.000 0.276 491 T C 0.935 175.596 174.700 -0.065 0.000 0.974 491 T CA 0.139 62.190 62.100 -0.081 0.000 0.966 491 T CB 1.609 70.389 68.868 -0.147 0.000 1.072 491 T HN 0.810 nan 8.240 nan 0.000 0.538 492 E N -0.306 119.830 120.200 -0.106 0.000 2.051 492 E HA -0.231 4.118 4.350 -0.000 0.000 0.192 492 E C 1.758 178.303 176.600 -0.092 0.000 0.991 492 E CA 1.339 57.687 56.400 -0.087 0.000 0.799 492 E CB -0.250 29.401 29.700 -0.082 0.000 0.748 492 E HN 0.815 nan 8.360 nan 0.000 0.449 493 H N -0.674 118.339 119.070 -0.094 0.000 2.352 493 H HA -0.101 4.455 4.556 -0.000 0.000 0.299 493 H C 2.063 177.459 175.328 0.114 0.000 1.097 493 H CA 1.671 57.729 56.048 0.016 0.000 1.311 493 H CB 0.014 29.764 29.762 -0.019 0.000 1.377 493 H HN 0.034 nan 8.280 nan 0.000 0.504 494 V N 0.333 120.350 119.914 0.172 0.000 2.427 494 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 494 V C 2.464 178.578 176.094 0.033 0.000 1.051 494 V CA 1.866 64.230 62.300 0.107 0.000 1.048 494 V CB -0.384 31.466 31.823 0.046 0.000 0.666 494 V HN 0.355 nan 8.190 nan 0.000 0.456 495 R N 0.013 120.520 120.500 0.011 0.000 2.081 495 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 495 R C 2.246 178.542 176.300 -0.007 0.000 1.131 495 R CA 1.702 57.795 56.100 -0.010 0.000 0.960 495 R CB -0.168 30.120 30.300 -0.021 0.000 0.856 495 R HN 0.568 nan 8.270 nan 0.000 0.436 496 Q N -0.539 119.259 119.800 -0.003 0.000 2.369 496 Q HA 0.000 4.340 4.340 -0.000 0.000 0.206 496 Q C 0.371 176.393 176.000 0.036 0.000 0.963 496 Q CA 0.656 56.458 55.803 -0.002 0.000 0.894 496 Q CB 0.328 29.040 28.738 -0.044 0.000 0.965 496 Q HN 0.400 nan 8.270 nan 0.000 0.475 497 N N -0.621 118.118 118.700 0.066 0.000 2.351 497 N HA 0.206 4.946 4.740 -0.000 0.000 0.254 497 N C 0.471 175.949 175.510 -0.053 0.000 1.241 497 N CA 0.166 53.252 53.050 0.059 0.000 0.883 497 N CB 1.025 39.642 38.487 0.215 0.000 1.202 497 N HN 0.091 nan 8.380 nan 0.000 0.512 498 A N 1.267 124.061 122.820 -0.042 0.000 1.917 498 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 498 A C 2.290 179.823 177.584 -0.085 0.000 1.182 498 A CA 1.631 53.626 52.037 -0.069 0.000 0.633 498 A CB -0.161 18.812 19.000 -0.045 0.000 0.819 498 A HN 0.109 nan 8.150 nan 0.000 0.448 499 K N -0.082 120.281 120.400 -0.062 0.000 2.025 499 K HA -0.027 4.293 4.320 -0.000 0.000 0.207 499 K C 1.884 178.432 176.600 -0.086 0.000 1.049 499 K CA 1.571 57.822 56.287 -0.060 0.000 0.933 499 K CB -0.644 31.834 32.500 -0.035 0.000 0.714 499 K HN 0.438 nan 8.250 nan 0.000 0.438 500 L N 0.282 121.445 121.223 -0.100 0.000 2.042 500 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 500 L C 1.974 178.697 176.870 -0.245 0.000 1.076 500 L CA 1.447 56.201 54.840 -0.143 0.000 0.749 500 L CB -0.185 41.799 42.059 -0.125 0.000 0.893 500 L HN 0.228 nan 8.230 nan 0.000 0.432 501 L N -0.428 120.608 121.223 -0.312 0.000 2.093 501 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 501 L C 2.788 179.540 176.870 -0.196 0.000 1.085 501 L CA 0.946 55.578 54.840 -0.347 0.000 0.755 501 L CB -0.747 41.092 42.059 -0.367 0.000 0.904 501 L HN 0.349 nan 8.230 nan 0.000 0.435 502 A N -0.047 122.690 122.820 -0.138 0.000 1.968 502 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 502 A C 2.049 179.586 177.584 -0.078 0.000 1.169 502 A CA 1.453 53.437 52.037 -0.089 0.000 0.638 502 A CB -0.398 18.563 19.000 -0.066 0.000 0.812 502 A HN 0.379 nan 8.150 nan 0.000 0.446 503 N N 0.018 118.666 118.700 -0.086 0.000 2.106 503 N HA -0.097 4.643 4.740 -0.000 0.000 0.188 503 N C 1.745 177.212 175.510 -0.070 0.000 1.029 503 N CA 1.338 54.348 53.050 -0.066 0.000 0.848 503 N CB -0.558 37.894 38.487 -0.059 0.000 1.007 503 N HN 0.541 nan 8.380 nan 0.000 0.423 504 L N 0.781 121.941 121.223 -0.105 0.000 2.042 504 L HA -0.113 4.226 4.340 -0.000 0.000 0.210 504 L C 1.964 178.792 176.870 -0.070 0.000 1.076 504 L CA 1.230 56.010 54.840 -0.099 0.000 0.749 504 L CB -0.198 41.759 42.059 -0.170 0.000 0.893 504 L HN 0.099 nan 8.230 nan 0.000 0.432 505 I N -0.607 119.917 120.570 -0.078 0.000 2.252 505 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 505 I C 2.772 178.869 176.117 -0.034 0.000 1.102 505 I CA 1.162 62.431 61.300 -0.051 0.000 1.385 505 I CB -0.331 37.638 38.000 -0.052 0.000 1.064 505 I HN 0.293 nan 8.210 nan 0.000 0.414 506 R N 0.927 121.405 120.500 -0.037 0.000 2.096 506 R HA -0.207 4.132 4.340 -0.000 0.000 0.235 506 R C 1.815 178.103 176.300 -0.020 0.000 1.127 506 R CA 1.941 58.026 56.100 -0.025 0.000 0.968 506 R CB -0.148 30.136 30.300 -0.026 0.000 0.861 506 R HN 0.295 nan 8.270 nan 0.000 0.440 507 D N 0.221 120.607 120.400 -0.023 0.000 2.097 507 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 507 D C 1.742 178.035 176.300 -0.011 0.000 0.989 507 D CA 1.564 55.554 54.000 -0.015 0.000 0.827 507 D CB -0.322 40.469 40.800 -0.015 0.000 0.966 507 D HN 0.369 nan 8.370 nan 0.000 0.456 508 A N 0.671 123.483 122.820 -0.013 0.000 1.908 508 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 508 A C 2.401 179.980 177.584 -0.009 0.000 1.181 508 A CA 1.061 53.093 52.037 -0.009 0.000 0.627 508 A CB -0.801 18.193 19.000 -0.009 0.000 0.818 508 A HN 0.226 nan 8.150 nan 0.000 0.445 509 L N -1.481 119.735 121.223 -0.011 0.000 2.056 509 L HA -0.137 4.203 4.340 -0.000 0.000 0.207 509 L C 2.824 179.689 176.870 -0.008 0.000 1.078 509 L CA 1.576 56.410 54.840 -0.009 0.000 0.749 509 L CB -0.480 41.573 42.059 -0.009 0.000 0.901 509 L HN 0.437 nan 8.230 nan 0.000 0.433 510 R N 0.345 120.840 120.500 -0.008 0.000 2.075 510 R HA -0.137 4.203 4.340 -0.000 0.000 0.232 510 R C 2.065 178.362 176.300 -0.004 0.000 1.126 510 R CA 1.400 57.497 56.100 -0.006 0.000 0.963 510 R CB -0.058 30.238 30.300 -0.006 0.000 0.858 510 R HN 0.403 nan 8.270 nan 0.000 0.435 511 N N 0.648 119.346 118.700 -0.004 0.000 2.289 511 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 511 N C 1.653 177.161 175.510 -0.003 0.000 1.016 511 N CA 0.936 53.985 53.050 -0.002 0.000 0.872 511 N CB -0.042 38.444 38.487 -0.001 0.000 0.973 511 N HN 0.239 nan 8.380 nan 0.000 0.433 512 I N 1.431 121.998 120.570 -0.005 0.000 2.162 512 I HA -0.172 3.998 4.170 -0.000 0.000 0.238 512 I C 2.304 178.419 176.117 -0.005 0.000 1.076 512 I CA 0.910 62.207 61.300 -0.005 0.000 1.353 512 I CB -1.041 36.955 38.000 -0.007 0.000 1.063 512 I HN 0.126 nan 8.210 nan 0.000 0.408 513 K N 0.781 121.179 120.400 -0.005 0.000 2.218 513 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 513 K C 1.456 178.054 176.600 -0.003 0.000 1.046 513 K CA 1.182 57.467 56.287 -0.004 0.000 0.933 513 K CB 0.188 32.685 32.500 -0.004 0.000 0.728 513 K HN 0.331 nan 8.250 nan 0.000 0.454 514 N N -0.311 118.387 118.700 -0.003 0.000 1.896 514 N HA -0.062 4.678 4.740 -0.000 0.000 0.244 514 N C 1.292 176.801 175.510 -0.002 0.000 1.164 514 N CA 1.496 54.545 53.050 -0.002 0.000 0.981 514 N CB -1.113 37.373 38.487 -0.001 0.000 1.319 514 N HN 0.289 nan 8.380 nan 0.000 0.437 515 T N -0.498 114.056 114.554 -0.001 0.000 4.794 515 T HA -0.339 4.011 4.350 -0.000 0.000 0.176 515 T C 0.544 175.243 174.700 -0.001 0.000 1.722 515 T CA 1.944 64.043 62.100 -0.001 0.000 1.133 515 T CB -1.409 67.458 68.868 -0.001 0.000 1.246 515 T HN 0.486 nan 8.240 nan 0.000 0.507 516 N N 0.000 118.699 118.700 -0.002 0.000 1.763 516 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 516 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 516 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 516 N HN 0.000 nan 8.380 nan 0.000 0.667