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 3k2u_1_A DATA FIRST_RESID 16 DATA SEQUENCE IIGGSSSLPG SHPWLAAIYI GXXDSFcAGS LVHTcWVVSA AHcFPRDSVS DATA SEQUENCE VVLGQHFFNR TTDVTQTFGI EKYIPYTLYS VFNSDHDLVL IRLKKcATRS DATA SEQUENCE QFVQPICLPE PGSTFPAGHK cQIAGWGHLD XXVSGYSSSL REALVPLVAD DATA SEQUENCE HKcSEVYGAD ISPNMLcAYF DCSDAcQGDS GGPLAcEKNG VAYLYGIISW DATA SEQUENCE XXGcXXLHKP GVYTRVANYV DWINDRIR 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.137 176.117 0.033 0.000 1.063 16 I CA 0.000 61.315 61.300 0.025 0.000 1.566 16 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 17 I N 0.989 121.584 120.570 0.042 0.000 2.934 17 I HA 0.805 4.975 4.170 0.000 0.000 0.315 17 I C 1.395 177.536 176.117 0.040 0.000 0.997 17 I CA -0.262 61.062 61.300 0.040 0.000 1.184 17 I CB 1.314 39.339 38.000 0.041 0.000 1.400 17 I HN 0.793 nan 8.210 nan 0.000 0.549 18 G N 1.962 110.778 108.800 0.026 0.000 2.402 18 G HA2 -0.164 3.796 3.960 0.000 0.000 0.300 18 G HA3 -0.164 3.796 3.960 0.000 0.000 0.300 18 G C 0.347 175.263 174.900 0.027 0.000 0.987 18 G CA 0.566 45.676 45.100 0.017 0.000 0.881 18 G HN 1.335 nan 8.290 nan 0.000 0.512 19 G N -1.153 107.664 108.800 0.028 0.000 2.890 19 G HA2 0.897 4.857 3.960 0.000 0.000 0.189 19 G HA3 0.897 4.857 3.960 0.000 0.000 0.189 19 G C 0.038 174.951 174.900 0.022 0.000 1.342 19 G CA 0.496 45.613 45.100 0.029 0.000 1.026 19 G HN 1.798 nan 8.290 nan 0.000 0.579 20 S N -1.438 114.275 115.700 0.020 0.000 2.548 20 S HA 0.471 4.941 4.470 0.000 0.000 0.278 20 S C -0.417 174.198 174.600 0.025 0.000 1.150 20 S CA 0.060 58.275 58.200 0.024 0.000 0.907 20 S CB 1.030 64.248 63.200 0.029 0.000 1.108 20 S HN 1.622 nan 8.310 nan 0.000 0.459 21 S N 2.698 118.417 115.700 0.032 0.000 2.673 21 S HA 0.298 4.768 4.470 0.000 0.000 0.308 21 S C 0.356 174.989 174.600 0.055 0.000 1.246 21 S CA -0.340 57.887 58.200 0.044 0.000 1.077 21 S CB -0.185 63.053 63.200 0.063 0.000 0.814 21 S HN 0.791 nan 8.310 nan 0.000 0.503 22 S N 2.632 118.370 115.700 0.064 0.000 2.616 22 S HA 0.454 4.924 4.470 0.000 0.000 0.277 22 S C 0.285 174.956 174.600 0.118 0.000 1.234 22 S CA -0.796 57.457 58.200 0.089 0.000 1.028 22 S CB 0.483 63.743 63.200 0.099 0.000 0.988 22 S HN 0.650 nan 8.310 nan 0.000 0.522 23 L N 2.873 124.120 121.223 0.041 0.000 2.418 23 L HA 0.346 4.686 4.340 0.000 0.000 0.265 23 L C -2.214 174.629 176.870 -0.044 0.000 1.143 23 L CA -2.185 52.639 54.840 -0.026 0.000 0.809 23 L CB 0.642 42.673 42.059 -0.047 0.000 1.124 23 L HN 0.369 nan 8.230 nan 0.000 0.456 24 P HA 0.045 nan 4.420 nan 0.000 0.262 24 P C 0.445 177.831 177.300 0.143 0.000 1.199 24 P CA 0.724 63.763 63.100 -0.101 0.000 0.763 24 P CB 0.565 32.194 31.700 -0.118 0.000 0.790 25 G N 2.765 111.696 108.800 0.219 0.000 2.148 25 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 25 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 25 G C 1.298 176.098 174.900 -0.166 0.000 0.981 25 G CA 0.518 45.681 45.100 0.106 0.000 0.670 25 G HN 0.439 nan 8.290 nan 0.000 0.528 26 S N 0.027 115.608 115.700 -0.199 0.000 2.370 26 S HA -0.049 4.421 4.470 0.000 0.000 0.226 26 S C 0.970 175.095 174.600 -0.792 0.000 1.033 26 S CA 1.360 59.286 58.200 -0.456 0.000 1.011 26 S CB -0.181 62.727 63.200 -0.486 0.000 0.852 26 S HN 0.773 nan 8.310 nan 0.000 0.457 27 H N 1.008 119.817 119.070 -0.435 0.000 2.539 27 H HA 0.236 4.792 4.556 0.000 0.000 0.247 27 H C -2.223 172.605 175.328 -0.833 0.000 1.363 27 H CA -1.861 53.644 56.048 -0.904 0.000 1.371 27 H CB 0.438 29.885 29.762 -0.526 0.000 1.438 27 H HN 0.306 nan 8.280 nan 0.000 0.523 28 P HA -0.109 nan 4.420 nan 0.000 0.239 28 P C 0.602 177.853 177.300 -0.082 0.000 1.184 28 P CA 0.591 63.531 63.100 -0.266 0.000 0.760 28 P CB -0.133 31.447 31.700 -0.201 0.000 0.884 29 W N -1.470 119.917 121.300 0.145 0.000 3.114 29 W HA 0.368 5.028 4.660 0.000 0.000 0.279 29 W C 0.358 176.961 176.519 0.141 0.000 1.277 29 W CA -0.732 56.686 57.345 0.122 0.000 1.630 29 W CB -1.364 28.152 29.460 0.093 0.000 1.087 29 W HN -0.268 nan 8.180 nan 0.000 0.637 30 L N 2.832 124.198 121.223 0.239 0.000 2.477 30 L HA 0.485 4.825 4.340 0.000 0.000 0.272 30 L C 0.198 177.261 176.870 0.323 0.000 1.157 30 L CA -0.688 54.323 54.840 0.284 0.000 0.889 30 L CB 0.139 42.285 42.059 0.145 0.000 1.158 30 L HN 0.144 nan 8.230 nan 0.000 0.473 31 A N 4.912 127.910 122.820 0.295 0.000 2.324 31 A HA 0.850 5.170 4.320 0.000 0.000 0.330 31 A C -0.405 177.326 177.584 0.245 0.000 1.165 31 A CA -0.190 51.992 52.037 0.242 0.000 0.813 31 A CB 0.990 20.079 19.000 0.148 0.000 1.197 31 A HN 1.035 nan 8.150 nan 0.000 0.484 32 A N 2.578 125.504 122.820 0.177 0.000 2.249 32 A HA 0.653 4.973 4.320 0.000 0.000 0.314 32 A C -0.461 177.000 177.584 -0.205 0.000 1.290 32 A CA -0.325 51.738 52.037 0.043 0.000 0.893 32 A CB -0.112 18.872 19.000 -0.027 0.000 1.165 32 A HN 0.705 nan 8.150 nan 0.000 0.530 33 I N 3.058 123.238 120.570 -0.650 0.000 2.354 33 I HA 0.229 4.399 4.170 0.000 0.000 0.286 33 I C -1.272 174.475 176.117 -0.616 0.000 1.007 33 I CA -0.416 60.594 61.300 -0.484 0.000 1.167 33 I CB 0.839 38.655 38.000 -0.308 0.000 1.320 33 I HN 0.584 nan 8.210 nan 0.000 0.458 34 Y N 6.812 127.115 120.300 0.006 0.000 2.454 34 Y HA 0.464 5.014 4.550 0.000 0.000 0.345 34 Y C 0.176 176.067 175.900 -0.015 0.000 0.970 34 Y CA -0.540 57.593 58.100 0.056 0.000 1.204 34 Y CB 0.718 39.189 38.460 0.018 0.000 1.122 34 Y HN 0.414 nan 8.280 nan 0.000 0.514 35 I N 4.004 124.590 120.570 0.027 0.000 2.388 35 I HA 0.505 4.675 4.170 0.000 0.000 0.281 35 I C 0.751 176.876 176.117 0.015 0.000 1.046 35 I CA -0.319 60.949 61.300 -0.053 0.000 1.187 35 I CB 0.378 38.200 38.000 -0.297 0.000 1.351 35 I HN 0.835 nan 8.210 nan 0.000 0.472 40 S N 0.009 115.809 115.700 0.168 0.000 2.767 40 S HA 0.816 5.286 4.470 0.000 0.000 0.300 40 S C -0.799 173.964 174.600 0.271 0.000 1.123 40 S CA -0.527 57.801 58.200 0.214 0.000 0.992 40 S CB 2.000 65.251 63.200 0.085 0.000 1.138 40 S HN 0.174 nan 8.310 nan 0.000 0.550 41 F N -0.180 119.821 119.950 0.085 0.000 2.654 41 F HA 0.661 5.189 4.527 0.000 0.000 0.308 41 F C -1.547 174.252 175.800 -0.002 0.000 1.108 41 F CA -0.611 57.370 58.000 -0.031 0.000 0.957 41 F CB 1.204 40.206 39.000 0.003 0.000 1.309 41 F HN 0.666 nan 8.300 nan 0.000 0.446 42 c N 2.706 120.632 118.600 -1.124 0.000 3.171 42 c HA 0.859 5.429 4.570 0.000 0.000 0.336 42 c C -0.200 173.361 174.090 -0.882 0.000 1.198 42 c CA -0.518 55.397 56.329 -0.689 0.000 1.319 42 c CB 1.045 43.320 42.510 -0.391 0.000 1.682 42 c HN 1.127 nan 8.230 nan 0.000 0.497 43 A N 1.376 123.996 122.820 -0.334 0.000 2.252 43 A HA 0.977 5.297 4.320 0.000 0.000 0.305 43 A C 0.269 177.834 177.584 -0.031 0.000 1.097 43 A CA 0.370 52.360 52.037 -0.077 0.000 0.849 43 A CB 0.548 19.648 19.000 0.167 0.000 1.142 43 A HN 1.645 nan 8.150 nan 0.000 0.499 44 G N -1.461 107.383 108.800 0.073 0.000 2.687 44 G HA2 0.549 4.509 3.960 0.000 0.000 0.291 44 G HA3 0.549 4.509 3.960 0.000 0.000 0.291 44 G C -1.278 173.716 174.900 0.156 0.000 1.420 44 G CA -0.279 44.874 45.100 0.088 0.000 0.796 44 G HN 0.904 nan 8.290 nan 0.000 0.485 45 S N -0.235 115.554 115.700 0.148 0.000 2.756 45 S HA 0.395 4.865 4.470 0.000 0.000 0.303 45 S C -0.656 174.046 174.600 0.171 0.000 1.135 45 S CA -0.435 57.877 58.200 0.186 0.000 1.066 45 S CB 1.389 64.665 63.200 0.128 0.000 1.008 45 S HN 0.714 nan 8.310 nan 0.000 0.482 46 L N 5.500 126.850 121.223 0.212 0.000 2.462 46 L HA 0.335 4.675 4.340 0.000 0.000 0.272 46 L C 0.689 177.658 176.870 0.166 0.000 1.166 46 L CA 0.652 55.599 54.840 0.180 0.000 0.880 46 L CB 0.785 42.951 42.059 0.178 0.000 1.142 46 L HN 0.573 nan 8.230 nan 0.000 0.473 47 V N 1.663 121.681 119.914 0.172 0.000 3.398 47 V HA 0.464 4.584 4.120 0.000 0.000 0.298 47 V C -0.126 176.100 176.094 0.219 0.000 1.496 47 V CA 0.002 62.387 62.300 0.143 0.000 1.044 47 V CB -0.569 31.318 31.823 0.107 0.000 0.880 47 V HN 0.958 nan 8.190 nan 0.000 0.443 48 H N -0.757 118.389 119.070 0.127 0.000 3.093 48 H HA 0.154 4.710 4.556 0.000 0.000 0.312 48 H C 0.785 176.188 175.328 0.126 0.000 1.213 48 H CA 0.536 56.669 56.048 0.140 0.000 1.366 48 H CB 1.982 31.867 29.762 0.205 0.000 1.998 48 H HN 0.016 nan 8.280 nan 0.000 0.522 49 T N 1.453 115.920 114.554 -0.145 0.000 2.684 49 T HA -0.179 4.171 4.350 0.000 0.000 0.267 49 T C 1.335 176.087 174.700 0.088 0.000 1.032 49 T CA 2.384 64.462 62.100 -0.037 0.000 1.155 49 T CB -0.473 68.323 68.868 -0.121 0.000 0.857 49 T HN 0.517 nan 8.240 nan 0.000 0.457 50 c N 0.333 119.176 118.600 0.405 0.000 2.668 50 c HA 0.524 5.094 4.570 0.000 0.000 0.301 50 c C -0.536 173.373 174.090 -0.301 0.000 1.351 50 c CA -1.432 54.908 56.329 0.020 0.000 1.757 50 c CB -1.602 40.888 42.510 -0.034 0.000 2.179 50 c HN 0.631 nan 8.230 nan 0.000 0.586 51 W N -0.604 120.744 121.300 0.080 0.000 3.129 51 W HA 0.613 5.273 4.660 -0.000 0.000 0.333 51 W C -0.936 175.594 176.519 0.019 0.000 1.141 51 W CA -0.532 56.820 57.345 0.011 0.000 1.224 51 W CB 1.155 30.591 29.460 -0.039 0.000 1.393 51 W HN -0.323 nan 8.180 nan 0.000 0.499 52 V N 3.392 123.464 119.914 0.264 0.000 2.656 52 V HA 0.551 4.671 4.120 0.000 0.000 0.307 52 V C -0.654 175.541 176.094 0.168 0.000 1.051 52 V CA -1.124 61.278 62.300 0.171 0.000 0.893 52 V CB 1.781 33.658 31.823 0.090 0.000 0.999 52 V HN 0.279 nan 8.190 nan 0.000 0.426 53 V N 3.436 123.428 119.914 0.130 0.000 2.398 53 V HA 0.716 4.836 4.120 0.000 0.000 0.286 53 V C 0.220 176.347 176.094 0.056 0.000 1.026 53 V CA 0.312 62.666 62.300 0.090 0.000 0.868 53 V CB 1.577 33.449 31.823 0.081 0.000 0.982 53 V HN 1.005 nan 8.190 nan 0.000 0.443 54 S N 2.995 118.704 115.700 0.015 0.000 3.144 54 S HA 0.899 5.369 4.470 0.000 0.000 0.325 54 S C -0.787 173.772 174.600 -0.068 0.000 1.161 54 S CA 0.134 58.331 58.200 -0.004 0.000 0.920 54 S CB 1.668 64.899 63.200 0.051 0.000 1.340 54 S HN 1.029 nan 8.310 nan 0.000 0.681 55 A N 0.421 123.168 122.820 -0.121 0.000 2.318 55 A HA 0.774 5.094 4.320 0.000 0.000 0.324 55 A C 0.814 178.261 177.584 -0.228 0.000 1.170 55 A CA 0.065 51.962 52.037 -0.233 0.000 0.810 55 A CB 0.907 19.651 19.000 -0.427 0.000 1.198 55 A HN 1.228 nan 8.150 nan 0.000 0.484 56 A N 1.232 123.870 122.820 -0.304 0.000 2.070 56 A HA -0.122 4.198 4.320 0.000 0.000 0.220 56 A C 1.670 179.109 177.584 -0.241 0.000 1.159 56 A CA 2.201 53.980 52.037 -0.430 0.000 0.656 56 A CB -0.934 17.405 19.000 -1.101 0.000 0.800 56 A HN 1.327 nan 8.150 nan 0.000 0.453 57 H N -2.186 116.836 119.070 -0.079 0.000 2.495 57 H HA -0.025 4.531 4.556 -0.000 0.000 0.287 57 H C 1.500 176.829 175.328 0.002 0.000 1.033 57 H CA 1.218 57.296 56.048 0.051 0.000 1.307 57 H CB -1.253 28.555 29.762 0.077 0.000 1.401 57 H HN 0.295 nan 8.280 nan 0.000 0.555 58 c N 0.318 118.845 118.600 -0.120 0.000 2.491 58 c HA 0.198 4.768 4.570 0.000 0.000 0.277 58 c C 0.040 173.858 174.090 -0.453 0.000 1.455 58 c CA 0.008 56.212 56.329 -0.209 0.000 1.758 58 c CB -1.879 40.396 42.510 -0.391 0.000 1.745 58 c HN 0.369 nan 8.230 nan 0.000 0.558 59 F N 0.013 119.856 119.950 -0.179 0.000 2.577 59 F HA 0.481 5.008 4.527 0.000 0.000 0.318 59 F C -2.110 173.645 175.800 -0.076 0.000 1.065 59 F CA -2.272 55.574 58.000 -0.256 0.000 0.929 59 F CB 0.038 38.720 39.000 -0.530 0.000 1.237 59 F HN -0.224 nan 8.300 nan 0.000 0.468 60 P HA 0.264 nan 4.420 nan 0.000 0.268 60 P C 0.485 177.909 177.300 0.207 0.000 1.204 60 P CA -0.230 62.967 63.100 0.161 0.000 0.768 60 P CB 0.809 32.569 31.700 0.099 0.000 0.842 61 R N 1.927 122.549 120.500 0.204 0.000 2.117 61 R HA -0.169 4.171 4.340 0.000 0.000 0.243 61 R C 1.384 177.776 176.300 0.152 0.000 1.143 61 R CA 1.818 58.046 56.100 0.213 0.000 0.968 61 R CB -0.265 30.087 30.300 0.087 0.000 0.863 61 R HN 0.674 nan 8.270 nan 0.000 0.444 62 D N -0.543 119.918 120.400 0.101 0.000 2.363 62 D HA -0.076 4.564 4.640 0.000 0.000 0.226 62 D C 0.962 177.307 176.300 0.076 0.000 1.020 62 D CA 0.872 54.916 54.000 0.073 0.000 0.892 62 D CB 0.061 40.889 40.800 0.046 0.000 0.900 62 D HN 0.199 nan 8.370 nan 0.000 0.531 63 S N -0.772 114.987 115.700 0.098 0.000 2.540 63 S HA 0.233 4.703 4.470 0.000 0.000 0.218 63 S C 0.438 175.097 174.600 0.098 0.000 0.977 63 S CA -0.584 57.667 58.200 0.084 0.000 0.918 63 S CB 0.139 63.386 63.200 0.079 0.000 0.806 63 S HN 0.016 nan 8.310 nan 0.000 0.496 64 V N 1.769 121.760 119.914 0.128 0.000 2.483 64 V HA 0.625 4.745 4.120 0.000 0.000 0.295 64 V C -0.203 175.978 176.094 0.146 0.000 1.035 64 V CA -0.451 61.936 62.300 0.146 0.000 0.896 64 V CB 1.636 33.589 31.823 0.217 0.000 0.986 64 V HN 0.354 nan 8.190 nan 0.000 0.447 65 S N 2.784 118.585 115.700 0.169 0.000 2.521 65 S HA 0.684 5.154 4.470 0.000 0.000 0.295 65 S C -0.697 174.039 174.600 0.227 0.000 1.098 65 S CA -0.534 57.776 58.200 0.185 0.000 0.999 65 S CB 1.967 65.263 63.200 0.160 0.000 1.034 65 S HN 0.461 nan 8.310 nan 0.000 0.483 66 V N 3.463 123.509 119.914 0.220 0.000 2.326 66 V HA 0.413 4.533 4.120 0.000 0.000 0.281 66 V C -0.490 175.753 176.094 0.248 0.000 1.015 66 V CA -0.714 61.706 62.300 0.199 0.000 0.823 66 V CB 1.238 33.151 31.823 0.151 0.000 1.009 66 V HN 0.653 nan 8.190 nan 0.000 0.436 67 V N 6.754 126.811 119.914 0.237 0.000 2.364 67 V HA 0.424 4.544 4.120 0.000 0.000 0.272 67 V C 0.169 176.381 176.094 0.196 0.000 1.036 67 V CA -0.281 62.153 62.300 0.222 0.000 0.880 67 V CB 1.261 33.205 31.823 0.202 0.000 0.991 67 V HN 0.640 nan 8.190 nan 0.000 0.460 68 L N 3.404 124.752 121.223 0.209 0.000 2.416 68 L HA 0.648 4.988 4.340 0.000 0.000 0.262 68 L C 1.354 178.340 176.870 0.194 0.000 1.093 68 L CA -0.202 54.750 54.840 0.187 0.000 0.801 68 L CB 0.949 43.092 42.059 0.140 0.000 1.191 68 L HN 0.849 nan 8.230 nan 0.000 0.459 69 G N 1.253 110.179 108.800 0.211 0.000 2.323 69 G HA2 -0.301 3.659 3.960 0.000 0.000 0.292 69 G HA3 -0.301 3.659 3.960 0.000 0.000 0.292 69 G C -0.074 174.939 174.900 0.187 0.000 1.040 69 G CA 0.506 45.735 45.100 0.216 0.000 0.942 69 G HN 0.702 nan 8.290 nan 0.000 0.506 70 Q N -0.779 119.179 119.800 0.264 0.000 2.256 70 Q HA 0.592 4.932 4.340 0.000 0.000 0.257 70 Q C 0.820 177.118 176.000 0.495 0.000 0.936 70 Q CA -0.972 54.988 55.803 0.263 0.000 0.903 70 Q CB 0.890 29.691 28.738 0.104 0.000 1.263 70 Q HN 0.501 nan 8.270 nan 0.000 0.440 71 H N 3.797 123.030 119.070 0.272 0.000 2.657 71 H HA 0.224 4.780 4.556 0.000 0.000 0.262 71 H C -0.714 174.755 175.328 0.234 0.000 0.965 71 H CA 0.015 56.184 56.048 0.202 0.000 1.184 71 H CB 0.578 30.248 29.762 -0.153 0.000 1.443 71 H HN 0.551 nan 8.280 nan 0.000 0.462 72 F N 1.260 121.350 119.950 0.232 0.000 2.420 72 F HA 0.196 4.723 4.527 0.000 0.000 0.342 72 F C -0.061 175.713 175.800 -0.043 0.000 1.113 72 F CA -1.032 57.047 58.000 0.132 0.000 1.059 72 F CB 0.712 39.785 39.000 0.121 0.000 1.128 72 F HN -0.064 nan 8.300 nan 0.000 0.475 73 F N 5.005 124.909 119.950 -0.076 0.000 2.571 73 F HA 0.032 4.559 4.527 -0.000 0.000 0.390 73 F C 1.231 176.858 175.800 -0.288 0.000 1.043 73 F CA 0.294 58.022 58.000 -0.455 0.000 1.164 73 F CB -0.141 38.657 39.000 -0.336 0.000 1.049 73 F HN 0.603 nan 8.300 nan 0.000 0.552 74 N N 3.199 121.353 118.700 -0.911 0.000 2.735 74 N HA -0.287 4.453 4.740 0.000 0.000 0.248 74 N C -0.361 174.910 175.510 -0.398 0.000 1.083 74 N CA 0.754 53.343 53.050 -0.769 0.000 0.703 74 N CB -0.690 37.263 38.487 -0.890 0.000 1.005 74 N HN 0.748 nan 8.380 nan 0.000 0.550 75 R N 0.585 120.950 120.500 -0.225 0.000 2.337 75 R HA 0.322 4.662 4.340 0.000 0.000 0.319 75 R C -0.730 175.527 176.300 -0.071 0.000 0.954 75 R CA -0.317 55.719 56.100 -0.106 0.000 0.840 75 R CB 0.691 30.996 30.300 0.008 0.000 1.164 75 R HN -0.025 nan 8.270 nan 0.000 0.472 76 T N 3.382 117.878 114.554 -0.096 0.000 2.869 76 T HA 0.262 4.612 4.350 0.000 0.000 0.295 76 T C 0.327 175.005 174.700 -0.037 0.000 0.987 76 T CA -0.053 62.007 62.100 -0.065 0.000 1.109 76 T CB 1.359 70.177 68.868 -0.084 0.000 0.932 76 T HN 0.779 nan 8.240 nan 0.000 0.518 77 T N -1.453 113.088 114.554 -0.022 0.000 2.669 77 T HA 0.360 4.710 4.350 0.000 0.000 0.283 77 T C 0.568 175.248 174.700 -0.033 0.000 1.019 77 T CA -0.732 61.353 62.100 -0.026 0.000 1.039 77 T CB 1.195 70.053 68.868 -0.017 0.000 1.374 77 T HN 0.490 nan 8.240 nan 0.000 0.523 78 D N 0.285 120.659 120.400 -0.042 0.000 2.347 78 D HA -0.056 4.584 4.640 0.000 0.000 0.215 78 D C 1.752 178.034 176.300 -0.028 0.000 0.976 78 D CA 1.027 55.011 54.000 -0.028 0.000 0.884 78 D CB -0.096 40.694 40.800 -0.018 0.000 0.915 78 D HN 0.468 nan 8.370 nan 0.000 0.526 79 V N -1.466 118.393 119.914 -0.091 0.000 3.643 79 V HA 0.161 4.281 4.120 0.000 0.000 0.280 79 V C 1.009 177.096 176.094 -0.012 0.000 1.351 79 V CA 0.345 62.583 62.300 -0.104 0.000 1.073 79 V CB -0.376 31.125 31.823 -0.536 0.000 0.863 79 V HN 0.186 nan 8.190 nan 0.000 0.436 80 T N -0.342 114.213 114.554 0.002 0.000 2.874 80 T HA 0.626 4.976 4.350 0.000 0.000 0.281 80 T C -0.349 174.413 174.700 0.103 0.000 0.994 80 T CA -0.415 61.724 62.100 0.064 0.000 1.015 80 T CB 1.548 70.444 68.868 0.046 0.000 1.028 80 T HN 0.547 nan 8.240 nan 0.000 0.523 81 Q N 0.898 120.805 119.800 0.178 0.000 2.414 81 Q HA 0.308 4.648 4.340 0.000 0.000 0.256 81 Q C -1.100 175.099 176.000 0.332 0.000 0.974 81 Q CA -0.501 55.456 55.803 0.257 0.000 0.723 81 Q CB 1.895 30.920 28.738 0.479 0.000 1.281 81 Q HN 0.696 nan 8.270 nan 0.000 0.470 82 T N 3.154 117.777 114.554 0.114 0.000 2.761 82 T HA 0.397 4.747 4.350 0.000 0.000 0.296 82 T C -0.659 174.040 174.700 -0.002 0.000 0.934 82 T CA 0.265 62.429 62.100 0.107 0.000 1.091 82 T CB 0.005 68.872 68.868 -0.002 0.000 0.896 82 T HN 0.190 nan 8.240 nan 0.000 0.515 83 F N 1.284 121.256 119.950 0.036 0.000 2.522 83 F HA 0.672 5.199 4.527 -0.000 0.000 0.324 83 F C 0.897 176.715 175.800 0.030 0.000 1.077 83 F CA -0.865 57.150 58.000 0.026 0.000 0.944 83 F CB 1.696 40.711 39.000 0.025 0.000 1.175 83 F HN 0.632 nan 8.300 nan 0.000 0.468 84 G N 0.991 109.891 108.800 0.165 0.000 2.613 84 G HA2 0.704 4.664 3.960 0.000 0.000 0.303 84 G HA3 0.704 4.664 3.960 0.000 0.000 0.303 84 G C -1.119 173.857 174.900 0.127 0.000 1.312 84 G CA -0.774 44.395 45.100 0.115 0.000 1.036 84 G HN 0.788 nan 8.290 nan 0.000 0.513 85 I N -3.576 117.048 120.570 0.091 0.000 2.785 85 I HA 0.615 4.785 4.170 0.000 0.000 0.302 85 I C 0.033 176.156 176.117 0.011 0.000 1.069 85 I CA -0.951 60.380 61.300 0.051 0.000 1.045 85 I CB 2.809 40.861 38.000 0.087 0.000 1.236 85 I HN 0.361 nan 8.210 nan 0.000 0.429 86 E N 2.643 122.811 120.200 -0.054 0.000 2.307 86 E HA 0.123 4.473 4.350 0.000 0.000 0.195 86 E C -0.549 175.997 176.600 -0.089 0.000 0.975 86 E CA 0.690 57.047 56.400 -0.073 0.000 0.878 86 E CB 0.325 29.958 29.700 -0.112 0.000 0.845 86 E HN 0.733 nan 8.360 nan 0.000 0.488 87 K N -0.257 120.079 120.400 -0.106 0.000 2.712 87 K HA 0.190 4.510 4.320 0.000 0.000 0.274 87 K C -1.440 175.115 176.600 -0.074 0.000 1.025 87 K CA -0.841 55.364 56.287 -0.137 0.000 0.904 87 K CB 0.066 32.486 32.500 -0.134 0.000 1.392 87 K HN -0.093 nan 8.250 nan 0.000 0.392 88 Y N 0.532 120.767 120.300 -0.107 0.000 2.331 88 Y HA 0.696 5.246 4.550 0.000 0.000 0.338 88 Y C -0.475 175.362 175.900 -0.106 0.000 0.992 88 Y CA -1.300 56.672 58.100 -0.214 0.000 1.121 88 Y CB 1.073 39.208 38.460 -0.541 0.000 1.184 88 Y HN 0.440 nan 8.280 nan 0.000 0.469 89 I N 6.433 127.087 120.570 0.141 0.000 2.388 89 I HA 0.325 4.495 4.170 0.000 0.000 0.281 89 I C -2.399 173.842 176.117 0.206 0.000 1.046 89 I CA -2.296 59.106 61.300 0.171 0.000 1.187 89 I CB 1.286 39.414 38.000 0.212 0.000 1.351 89 I HN 0.437 nan 8.210 nan 0.000 0.472 90 P HA -0.010 nan 4.420 nan 0.000 0.274 90 P C -0.710 176.632 177.300 0.070 0.000 1.237 90 P CA -0.292 62.828 63.100 0.033 0.000 0.793 90 P CB 0.723 32.406 31.700 -0.028 0.000 0.977 91 Y N 1.395 121.523 120.300 -0.286 0.000 2.712 91 Y HA -0.107 4.443 4.550 0.000 0.000 0.333 91 Y C 1.791 177.523 175.900 -0.280 0.000 1.225 91 Y CA 1.138 58.862 58.100 -0.627 0.000 1.499 91 Y CB -0.273 37.734 38.460 -0.754 0.000 1.288 91 Y HN 0.399 nan 8.280 nan 0.000 0.575 92 T N 5.255 119.266 114.554 -0.905 0.000 2.649 92 T HA -0.254 4.096 4.350 0.000 0.000 0.268 92 T C 1.543 176.012 174.700 -0.386 0.000 1.036 92 T CA 2.181 63.976 62.100 -0.509 0.000 1.157 92 T CB -0.290 68.276 68.868 -0.504 0.000 0.861 92 T HN 0.663 nan 8.240 nan 0.000 0.445 93 L N -0.338 120.546 121.223 -0.564 0.000 2.653 93 L HA 0.321 4.661 4.340 0.000 0.000 0.231 93 L C 0.567 177.501 176.870 0.106 0.000 1.153 93 L CA -0.565 54.173 54.840 -0.170 0.000 0.933 93 L CB -0.616 41.343 42.059 -0.166 0.000 1.175 93 L HN 0.210 nan 8.230 nan 0.000 0.473 94 Y N 1.239 121.559 120.300 0.033 0.000 2.652 94 Y HA 0.094 4.644 4.550 -0.000 0.000 0.344 94 Y C 0.587 176.573 175.900 0.144 0.000 1.254 94 Y CA 0.329 58.526 58.100 0.163 0.000 1.480 94 Y CB 0.737 39.264 38.460 0.112 0.000 1.345 94 Y HN 0.017 nan 8.280 nan 0.000 0.617 95 S N 3.173 118.545 115.700 -0.546 0.000 2.541 95 S HA 0.423 4.893 4.470 0.000 0.000 0.271 95 S C 0.019 174.257 174.600 -0.604 0.000 1.133 95 S CA -0.329 57.665 58.200 -0.344 0.000 0.876 95 S CB 0.864 64.022 63.200 -0.069 0.000 1.105 95 S HN 0.867 nan 8.310 nan 0.000 0.470 96 V N 2.586 122.352 119.914 -0.247 0.000 3.306 96 V HA 0.215 4.335 4.120 0.000 0.000 0.264 96 V C 1.722 177.753 176.094 -0.106 0.000 1.149 96 V CA 1.146 63.347 62.300 -0.165 0.000 1.143 96 V CB -1.312 30.508 31.823 -0.006 0.000 0.767 96 V HN 0.830 nan 8.190 nan 0.000 0.476 97 F N 2.617 122.467 119.950 -0.167 0.000 2.202 97 F HA 0.055 4.582 4.527 0.000 0.000 0.301 97 F C 0.909 176.616 175.800 -0.155 0.000 1.082 97 F CA 1.471 59.394 58.000 -0.129 0.000 1.313 97 F CB -0.099 38.840 39.000 -0.101 0.000 1.024 97 F HN 0.510 nan 8.300 nan 0.000 0.495 98 N N -1.720 116.722 118.700 -0.430 0.000 2.647 98 N HA 0.189 4.929 4.740 0.000 0.000 0.266 98 N C 0.420 175.721 175.510 -0.350 0.000 1.373 98 N CA 0.312 53.062 53.050 -0.501 0.000 0.807 98 N CB 1.750 39.982 38.487 -0.426 0.000 1.513 98 N HN -0.065 nan 8.380 nan 0.000 0.505 99 S N -0.657 114.977 115.700 -0.111 0.000 2.494 99 S HA -0.287 4.183 4.470 0.000 0.000 0.289 99 S C -0.075 174.574 174.600 0.082 0.000 1.365 99 S CA 2.089 60.287 58.200 -0.003 0.000 1.360 99 S CB -1.261 61.811 63.200 -0.214 0.000 1.734 99 S HN 0.837 nan 8.310 nan 0.000 0.788 100 D N -0.165 120.232 120.400 -0.005 0.000 2.255 100 D HA 0.365 5.005 4.640 0.000 0.000 0.249 100 D C 0.625 176.995 176.300 0.117 0.000 1.078 100 D CA -0.206 53.763 54.000 -0.052 0.000 0.896 100 D CB 0.269 40.950 40.800 -0.198 0.000 1.194 100 D HN 0.266 nan 8.370 nan 0.000 0.429 101 H N 1.113 120.252 119.070 0.116 0.000 2.861 101 H HA -0.205 4.351 4.556 0.000 0.000 0.289 101 H C -0.495 174.829 175.328 -0.006 0.000 1.176 101 H CA 0.949 57.002 56.048 0.009 0.000 1.146 101 H CB -1.622 28.284 29.762 0.240 0.000 1.330 101 H HN 0.457 nan 8.280 nan 0.000 0.379 102 D N 0.804 121.276 120.400 0.119 0.000 2.600 102 D HA 0.343 4.983 4.640 0.000 0.000 0.226 102 D C -0.003 176.189 176.300 -0.180 0.000 1.119 102 D CA -0.140 53.877 54.000 0.027 0.000 1.051 102 D CB -0.435 40.457 40.800 0.153 0.000 1.106 102 D HN 0.291 nan 8.370 nan 0.000 0.491 103 L N 2.628 123.666 121.223 -0.308 0.000 2.455 103 L HA 0.666 5.006 4.340 0.000 0.000 0.264 103 L C -1.948 174.783 176.870 -0.232 0.000 0.968 103 L CA -0.841 53.816 54.840 -0.305 0.000 0.827 103 L CB 2.199 43.937 42.059 -0.536 0.000 1.317 103 L HN -0.075 nan 8.230 nan 0.000 0.407 104 V N 5.754 125.585 119.914 -0.137 0.000 2.808 104 V HA 0.590 4.710 4.120 0.000 0.000 0.308 104 V C -1.427 174.670 176.094 0.005 0.000 1.099 104 V CA -0.495 61.745 62.300 -0.099 0.000 0.920 104 V CB 2.238 33.902 31.823 -0.266 0.000 1.014 104 V HN 0.762 nan 8.190 nan 0.000 0.425 105 L N 7.207 128.508 121.223 0.130 0.000 2.280 105 L HA 0.589 4.929 4.340 0.000 0.000 0.287 105 L C -0.530 176.512 176.870 0.287 0.000 1.023 105 L CA -0.395 54.598 54.840 0.256 0.000 0.819 105 L CB 1.540 43.757 42.059 0.264 0.000 1.212 105 L HN 0.507 nan 8.230 nan 0.000 0.420 106 I N 3.856 124.546 120.570 0.200 0.000 2.336 106 I HA 0.370 4.540 4.170 0.000 0.000 0.292 106 I C 0.217 176.234 176.117 -0.167 0.000 0.991 106 I CA -0.417 60.894 61.300 0.019 0.000 1.227 106 I CB 1.454 39.432 38.000 -0.036 0.000 1.366 106 I HN 0.560 nan 8.210 nan 0.000 0.466 107 R N 7.065 127.284 120.500 -0.469 0.000 2.255 107 R HA 0.543 4.883 4.340 0.000 0.000 0.326 107 R C -0.844 175.184 176.300 -0.452 0.000 0.986 107 R CA -0.607 54.912 56.100 -0.968 0.000 0.847 107 R CB 0.777 30.367 30.300 -1.183 0.000 1.111 107 R HN 0.617 nan 8.270 nan 0.000 0.452 108 L N 3.408 124.407 121.223 -0.374 0.000 2.453 108 L HA 0.288 4.628 4.340 0.000 0.000 0.261 108 L C 0.438 177.288 176.870 -0.034 0.000 1.179 108 L CA -0.365 54.409 54.840 -0.110 0.000 0.813 108 L CB 0.487 42.481 42.059 -0.109 0.000 1.110 108 L HN 0.448 nan 8.230 nan 0.000 0.466 109 K N 1.706 122.174 120.400 0.115 0.000 2.339 109 K HA 0.166 4.486 4.320 0.000 0.000 0.286 109 K C -0.366 176.322 176.600 0.147 0.000 1.050 109 K CA -0.349 55.986 56.287 0.081 0.000 0.956 109 K CB 0.670 33.202 32.500 0.053 0.000 0.990 109 K HN 0.368 nan 8.250 nan 0.000 0.475 110 K N 1.707 122.154 120.400 0.078 0.000 2.484 110 K HA -0.051 4.269 4.320 0.000 0.000 0.280 110 K C -0.105 176.536 176.600 0.068 0.000 1.013 110 K CA -0.118 56.228 56.287 0.098 0.000 1.029 110 K CB 0.449 32.981 32.500 0.052 0.000 0.902 110 K HN 0.721 nan 8.250 nan 0.000 0.481 111 c N 1.412 120.107 118.600 0.159 0.000 3.290 111 c HA 0.322 4.892 4.570 0.000 0.000 0.138 111 c C 0.215 174.479 174.090 0.289 0.000 2.655 111 c CA -0.416 56.094 56.329 0.302 0.000 0.916 111 c CB -0.211 42.344 42.510 0.076 0.000 1.353 111 c HN 0.840 nan 8.230 nan 0.000 0.687 112 A N 1.828 124.594 122.820 -0.090 0.000 2.401 112 A HA 0.527 4.847 4.320 0.000 0.000 0.259 112 A C 0.183 177.803 177.584 0.059 0.000 1.103 112 A CA 0.615 52.604 52.037 -0.081 0.000 0.789 112 A CB -0.174 18.693 19.000 -0.222 0.000 1.035 112 A HN 0.806 nan 8.150 nan 0.000 0.491 113 T N 0.899 115.525 114.554 0.119 0.000 2.779 113 T HA 0.515 4.865 4.350 0.000 0.000 0.280 113 T C -0.046 174.704 174.700 0.083 0.000 0.987 113 T CA -0.790 61.367 62.100 0.095 0.000 0.966 113 T CB 0.673 69.609 68.868 0.113 0.000 0.933 113 T HN 0.639 nan 8.240 nan 0.000 0.442 114 R N 2.416 122.951 120.500 0.058 0.000 2.502 114 R HA 0.377 4.717 4.340 0.000 0.000 0.292 114 R C 0.622 176.960 176.300 0.062 0.000 0.998 114 R CA 0.045 56.178 56.100 0.056 0.000 1.056 114 R CB 0.306 30.628 30.300 0.037 0.000 0.939 114 R HN 0.939 nan 8.270 nan 0.000 0.411 115 S N 0.582 116.324 115.700 0.070 0.000 2.794 115 S HA 0.062 4.532 4.470 0.000 0.000 0.299 115 S C 0.517 175.119 174.600 0.003 0.000 1.179 115 S CA -0.924 57.318 58.200 0.071 0.000 0.838 115 S CB 1.798 65.089 63.200 0.152 0.000 1.206 115 S HN 0.699 nan 8.310 nan 0.000 0.523 116 Q N -0.942 118.813 119.800 -0.074 0.000 2.472 116 Q HA 0.198 4.538 4.340 0.000 0.000 0.208 116 Q C -0.091 175.575 176.000 -0.558 0.000 0.958 116 Q CA 1.001 56.598 55.803 -0.343 0.000 0.932 116 Q CB -0.166 28.273 28.738 -0.499 0.000 1.007 116 Q HN 0.754 nan 8.270 nan 0.000 0.508 117 F N -1.401 118.551 119.950 0.002 0.000 2.767 117 F HA 0.249 4.776 4.527 -0.000 0.000 0.323 117 F C -0.343 175.464 175.800 0.012 0.000 1.091 117 F CA -0.311 57.688 58.000 -0.001 0.000 1.192 117 F CB 1.578 40.596 39.000 0.030 0.000 1.056 117 F HN -0.247 nan 8.300 nan 0.000 0.571 118 V N 1.905 121.919 119.914 0.168 0.000 2.488 118 V HA 0.489 4.609 4.120 0.000 0.000 0.293 118 V C -0.765 175.395 176.094 0.110 0.000 1.027 118 V CA -0.544 61.840 62.300 0.140 0.000 0.862 118 V CB 1.468 33.384 31.823 0.155 0.000 1.008 118 V HN -0.045 nan 8.190 nan 0.000 0.428 119 Q N 4.914 124.796 119.800 0.137 0.000 2.416 119 Q HA 0.548 4.888 4.340 0.000 0.000 0.281 119 Q C -2.925 173.247 176.000 0.287 0.000 1.067 119 Q CA -1.812 54.098 55.803 0.178 0.000 0.809 119 Q CB 3.813 32.661 28.738 0.184 0.000 1.418 119 Q HN 0.394 nan 8.270 nan 0.000 0.411 120 P HA 0.335 nan 4.420 nan 0.000 0.290 120 P C -0.449 176.931 177.300 0.134 0.000 1.276 120 P CA -0.387 62.822 63.100 0.182 0.000 0.808 120 P CB 1.276 33.031 31.700 0.092 0.000 0.966 121 I N 2.904 123.476 120.570 0.002 0.000 2.713 121 I HA 0.220 4.390 4.170 0.000 0.000 0.300 121 I C -0.100 175.844 176.117 -0.289 0.000 1.009 121 I CA -0.484 60.563 61.300 -0.421 0.000 1.305 121 I CB 0.911 38.380 38.000 -0.885 0.000 1.430 121 I HN 0.354 nan 8.210 nan 0.000 0.546 122 C N 6.015 125.073 119.300 -0.405 0.000 2.398 122 C HA 0.439 4.899 4.460 0.000 0.000 0.364 122 C C 0.119 175.043 174.990 -0.109 0.000 1.219 122 C CA -0.755 58.090 59.018 -0.288 0.000 2.312 122 C CB 0.396 27.808 27.740 -0.546 0.000 2.428 122 C HN 0.502 nan 8.230 nan 0.000 0.564 123 L N 4.888 126.134 121.223 0.039 0.000 2.312 123 L HA 0.382 4.722 4.340 0.000 0.000 0.281 123 L C -1.661 175.386 176.870 0.294 0.000 1.070 123 L CA -1.273 53.651 54.840 0.141 0.000 0.805 123 L CB 0.879 42.995 42.059 0.095 0.000 1.174 123 L HN 0.494 nan 8.230 nan 0.000 0.434 124 P HA 0.005 nan 4.420 nan 0.000 0.271 124 P C -0.538 176.840 177.300 0.129 0.000 1.233 124 P CA -0.377 62.875 63.100 0.253 0.000 0.789 124 P CB 0.773 32.641 31.700 0.281 0.000 0.951 125 E N 1.297 121.512 120.200 0.026 0.000 2.373 125 E HA 0.161 4.511 4.350 0.000 0.000 0.267 125 E C -2.025 174.585 176.600 0.016 0.000 1.032 125 E CA -1.732 54.673 56.400 0.008 0.000 0.889 125 E CB -0.340 29.328 29.700 -0.055 0.000 0.984 125 E HN 0.258 nan 8.360 nan 0.000 0.425 126 P HA -0.016 nan 4.420 nan 0.000 0.260 126 P C 0.522 177.818 177.300 -0.007 0.000 1.185 126 P CA 1.131 64.238 63.100 0.011 0.000 0.763 126 P CB 0.351 32.058 31.700 0.012 0.000 0.776 127 G N 2.357 111.151 108.800 -0.010 0.000 2.234 127 G HA2 -0.280 3.680 3.960 0.000 0.000 0.260 127 G HA3 -0.280 3.680 3.960 0.000 0.000 0.260 127 G C 0.504 175.402 174.900 -0.004 0.000 0.987 127 G CA 0.366 45.457 45.100 -0.016 0.000 0.625 127 G HN 0.749 nan 8.290 nan 0.000 0.532 128 S N 0.013 115.710 115.700 -0.005 0.000 2.580 128 S HA 0.626 5.096 4.470 0.000 0.000 0.266 128 S C 0.284 174.920 174.600 0.060 0.000 1.354 128 S CA 1.134 59.309 58.200 -0.041 0.000 1.008 128 S CB 1.691 64.817 63.200 -0.124 0.000 0.898 128 S HN 1.995 nan 8.310 nan 0.000 0.555 129 T N -1.753 112.780 114.554 -0.035 0.000 2.821 129 T HA 0.688 5.038 4.350 0.000 0.000 0.306 129 T C -1.196 173.367 174.700 -0.228 0.000 1.313 129 T CA -0.855 61.306 62.100 0.101 0.000 1.012 129 T CB 0.558 69.502 68.868 0.127 0.000 1.298 129 T HN 0.466 nan 8.240 nan 0.000 0.502 130 F N 1.643 121.383 119.950 -0.350 0.000 2.523 130 F HA 0.685 5.212 4.527 -0.000 0.000 0.329 130 F C -1.793 173.875 175.800 -0.221 0.000 1.061 130 F CA -2.124 55.599 58.000 -0.462 0.000 0.967 130 F CB 1.251 39.777 39.000 -0.790 0.000 1.218 130 F HN 0.485 nan 8.300 nan 0.000 0.480 131 P HA 0.219 nan 4.420 nan 0.000 0.271 131 P C -1.036 176.329 177.300 0.108 0.000 1.218 131 P CA -0.335 62.795 63.100 0.049 0.000 0.780 131 P CB 0.765 32.494 31.700 0.049 0.000 0.901 132 A N 1.848 124.724 122.820 0.093 0.000 2.540 132 A HA 0.401 4.721 4.320 0.000 0.000 0.239 132 A C 1.494 179.130 177.584 0.087 0.000 1.061 132 A CA 0.773 52.867 52.037 0.095 0.000 0.758 132 A CB -1.247 17.809 19.000 0.094 0.000 0.991 132 A HN 0.965 nan 8.150 nan 0.000 0.502 133 G N 0.659 109.502 108.800 0.070 0.000 2.195 133 G HA2 -0.252 3.708 3.960 0.000 0.000 0.246 133 G HA3 -0.252 3.708 3.960 0.000 0.000 0.246 133 G C 0.256 175.181 174.900 0.042 0.000 0.984 133 G CA 0.684 45.810 45.100 0.044 0.000 0.633 133 G HN 1.491 nan 8.290 nan 0.000 0.525 134 H N 1.633 120.696 119.070 -0.013 0.000 2.886 134 H HA 0.487 5.043 4.556 0.000 0.000 0.329 134 H C 0.708 175.991 175.328 -0.075 0.000 1.044 134 H CA 0.501 56.534 56.048 -0.025 0.000 1.456 134 H CB 0.453 30.211 29.762 -0.008 0.000 1.464 134 H HN 0.238 nan 8.280 nan 0.000 0.573 135 K N 5.600 125.767 120.400 -0.387 0.000 2.262 135 K HA 0.197 4.517 4.320 0.000 0.000 0.288 135 K C -0.620 175.871 176.600 -0.182 0.000 1.090 135 K CA -0.375 55.777 56.287 -0.225 0.000 0.918 135 K CB 0.199 32.595 32.500 -0.174 0.000 1.139 135 K HN 0.445 nan 8.250 nan 0.000 0.462 136 c N 1.763 120.290 118.600 -0.122 0.000 2.345 136 c HA 0.386 4.956 4.570 0.000 0.000 0.370 136 c C 0.186 174.241 174.090 -0.058 0.000 1.209 136 c CA -0.767 55.498 56.329 -0.105 0.000 2.133 136 c CB 1.129 43.535 42.510 -0.173 0.000 2.293 136 c HN 0.729 nan 8.230 nan 0.000 0.544 137 Q N 0.896 120.690 119.800 -0.011 0.000 2.377 137 Q HA 0.814 5.154 4.340 0.000 0.000 0.271 137 Q C -1.305 174.722 176.000 0.045 0.000 1.077 137 Q CA -0.459 55.372 55.803 0.046 0.000 0.820 137 Q CB 1.376 30.193 28.738 0.131 0.000 1.347 137 Q HN 0.784 nan 8.270 nan 0.000 0.444 138 I N -0.302 120.289 120.570 0.035 0.000 2.608 138 I HA 0.972 5.142 4.170 0.000 0.000 0.295 138 I C -1.228 174.840 176.117 -0.083 0.000 1.049 138 I CA -1.044 60.269 61.300 0.022 0.000 1.063 138 I CB 2.159 40.216 38.000 0.096 0.000 1.248 138 I HN 0.612 nan 8.210 nan 0.000 0.424 139 A N 3.726 126.434 122.820 -0.187 0.000 2.486 139 A HA 1.024 5.344 4.320 0.000 0.000 0.300 139 A C -0.389 177.013 177.584 -0.304 0.000 1.048 139 A CA -0.239 51.583 52.037 -0.358 0.000 0.696 139 A CB 1.737 20.227 19.000 -0.850 0.000 1.278 139 A HN 1.434 nan 8.150 nan 0.000 0.405 140 G N -0.325 108.257 108.800 -0.364 0.000 2.387 140 G HA2 0.410 4.370 3.960 0.000 0.000 0.294 140 G HA3 0.410 4.370 3.960 0.000 0.000 0.294 140 G C -0.531 174.213 174.900 -0.260 0.000 1.509 140 G CA -0.627 44.288 45.100 -0.308 0.000 0.806 140 G HN 0.747 nan 8.290 nan 0.000 0.546 141 W N 1.382 122.769 121.300 0.144 0.000 3.438 141 W HA 0.293 4.953 4.660 -0.000 0.000 0.322 141 W C 1.298 177.839 176.519 0.037 0.000 1.261 141 W CA -0.059 57.313 57.345 0.046 0.000 1.788 141 W CB 0.158 29.631 29.460 0.021 0.000 1.065 141 W HN 0.800 nan 8.180 nan 0.000 0.715 142 G N 0.206 109.165 108.800 0.265 0.000 2.661 142 G HA2 -0.045 3.915 3.960 0.000 0.000 0.272 142 G HA3 -0.045 3.915 3.960 0.000 0.000 0.272 142 G C -0.012 175.001 174.900 0.188 0.000 1.296 142 G CA -0.421 44.806 45.100 0.211 0.000 0.998 142 G HN 0.276 nan 8.290 nan 0.000 0.553 143 H N -1.426 117.628 119.070 -0.028 0.000 2.822 143 H HA 0.097 4.653 4.556 0.000 0.000 0.373 143 H C 0.689 176.001 175.328 -0.027 0.000 1.223 143 H CA -0.204 55.809 56.048 -0.059 0.000 1.436 143 H CB 0.973 30.689 29.762 -0.077 0.000 1.439 143 H HN 0.132 nan 8.280 nan 0.000 0.618 144 L N 0.847 122.120 121.223 0.085 0.000 2.906 144 L HA 0.235 4.575 4.340 0.000 0.000 0.255 144 L C -0.509 176.380 176.870 0.032 0.000 1.166 144 L CA 0.098 54.963 54.840 0.042 0.000 0.977 144 L CB 0.225 42.293 42.059 0.015 0.000 1.313 144 L HN 0.569 nan 8.230 nan 0.000 0.549 149 S N 2.868 118.421 115.700 -0.246 0.000 2.625 149 S HA 0.862 5.332 4.470 0.000 0.000 0.262 149 S C 0.381 174.626 174.600 -0.591 0.000 1.223 149 S CA 0.938 58.838 58.200 -0.501 0.000 0.993 149 S CB 1.369 64.418 63.200 -0.251 0.000 1.051 149 S HN 2.737 nan 8.310 nan 0.000 0.562 150 G N 0.075 108.443 108.800 -0.719 0.000 2.788 150 G HA2 -0.086 3.874 3.960 0.000 0.000 0.686 150 G HA3 -0.086 3.874 3.960 0.000 0.000 0.686 150 G C -0.982 173.631 174.900 -0.478 0.000 1.147 150 G CA -0.501 44.326 45.100 -0.455 0.000 0.755 150 G HN 0.646 nan 8.290 nan 0.000 0.634 151 Y N 0.741 120.894 120.300 -0.245 0.000 2.335 151 Y HA 0.526 5.076 4.550 -0.000 0.000 0.348 151 Y C 1.534 177.276 175.900 -0.263 0.000 1.280 151 Y CA 0.811 58.693 58.100 -0.364 0.000 1.504 151 Y CB 0.761 38.582 38.460 -1.066 0.000 1.366 151 Y HN 0.691 nan 8.280 nan 0.000 0.621 152 S N 0.022 115.711 115.700 -0.018 0.000 2.537 152 S HA 0.130 4.600 4.470 0.000 0.000 0.275 152 S C 1.131 175.812 174.600 0.135 0.000 1.272 152 S CA -0.169 58.068 58.200 0.062 0.000 1.050 152 S CB 0.462 63.720 63.200 0.096 0.000 0.961 152 S HN 0.783 nan 8.310 nan 0.000 0.496 153 S N 3.764 119.559 115.700 0.158 0.000 2.353 153 S HA -0.045 4.425 4.470 0.000 0.000 0.222 153 S C 0.791 175.621 174.600 0.382 0.000 1.035 153 S CA 0.974 59.321 58.200 0.246 0.000 1.025 153 S CB -0.661 62.667 63.200 0.212 0.000 0.902 153 S HN 0.986 nan 8.310 nan 0.000 0.440 154 S N 0.558 116.420 115.700 0.269 0.000 2.599 154 S HA 0.665 5.135 4.470 0.000 0.000 0.287 154 S C -0.753 173.771 174.600 -0.128 0.000 1.105 154 S CA -1.063 57.156 58.200 0.033 0.000 0.899 154 S CB 1.225 64.282 63.200 -0.240 0.000 1.100 154 S HN 0.420 nan 8.310 nan 0.000 0.482 155 L N 2.174 123.121 121.223 -0.461 0.000 2.615 155 L HA 0.210 4.550 4.340 0.000 0.000 0.284 155 L C 0.196 176.861 176.870 -0.342 0.000 1.237 155 L CA 1.233 55.668 54.840 -0.675 0.000 0.905 155 L CB -0.434 41.272 42.059 -0.589 0.000 1.149 155 L HN 0.773 nan 8.230 nan 0.000 0.499 156 R N 4.322 124.625 120.500 -0.328 0.000 2.888 156 R HA 0.675 5.015 4.340 0.000 0.000 0.266 156 R C -1.011 175.203 176.300 -0.145 0.000 1.020 156 R CA -0.883 55.128 56.100 -0.148 0.000 0.963 156 R CB 2.030 32.278 30.300 -0.087 0.000 1.197 156 R HN 0.773 nan 8.270 nan 0.000 0.481 157 E N 0.133 120.305 120.200 -0.046 0.000 2.446 157 E HA 0.828 5.178 4.350 0.000 0.000 0.276 157 E C -1.620 174.993 176.600 0.023 0.000 0.969 157 E CA -1.268 55.120 56.400 -0.020 0.000 0.800 157 E CB 2.344 32.101 29.700 0.096 0.000 1.341 157 E HN 0.624 nan 8.360 nan 0.000 0.460 158 A N 1.026 123.871 122.820 0.042 0.000 2.599 158 A HA 0.493 4.813 4.320 0.000 0.000 0.294 158 A C -1.717 175.917 177.584 0.083 0.000 1.055 158 A CA -0.852 51.228 52.037 0.071 0.000 0.683 158 A CB 1.036 20.083 19.000 0.079 0.000 1.278 158 A HN 0.490 nan 8.150 nan 0.000 0.412 159 L N 1.450 122.738 121.223 0.107 0.000 2.309 159 L HA 0.726 5.066 4.340 0.000 0.000 0.282 159 L C -0.454 176.472 176.870 0.092 0.000 1.036 159 L CA -1.053 53.839 54.840 0.087 0.000 0.806 159 L CB 1.644 43.752 42.059 0.083 0.000 1.220 159 L HN 0.675 nan 8.230 nan 0.000 0.429 160 V N 1.151 121.039 119.914 -0.042 0.000 2.709 160 V HA 0.614 4.734 4.120 0.000 0.000 0.308 160 V C -2.632 173.312 176.094 -0.249 0.000 1.062 160 V CA -2.136 60.032 62.300 -0.220 0.000 0.901 160 V CB 1.750 33.477 31.823 -0.160 0.000 1.003 160 V HN 0.542 nan 8.190 nan 0.000 0.425 161 P HA 0.426 nan 4.420 nan 0.000 0.285 161 P C -0.485 176.733 177.300 -0.137 0.000 1.259 161 P CA -0.399 62.580 63.100 -0.202 0.000 0.794 161 P CB 1.633 33.219 31.700 -0.190 0.000 0.940 162 L N 3.146 124.334 121.223 -0.059 0.000 2.453 162 L HA 0.166 4.506 4.340 0.000 0.000 0.272 162 L C 0.609 177.499 176.870 0.032 0.000 1.182 162 L CA -0.212 54.625 54.840 -0.006 0.000 0.858 162 L CB 0.448 42.540 42.059 0.055 0.000 1.120 162 L HN 0.160 nan 8.230 nan 0.000 0.474 163 V N 2.860 122.807 119.914 0.055 0.000 2.630 163 V HA 0.483 4.603 4.120 0.000 0.000 0.305 163 V C 0.501 176.650 176.094 0.091 0.000 1.046 163 V CA -0.904 61.448 62.300 0.088 0.000 0.934 163 V CB 1.708 33.626 31.823 0.158 0.000 1.003 163 V HN 0.889 nan 8.190 nan 0.000 0.451 164 A N 2.435 125.301 122.820 0.076 0.000 2.520 164 A HA 0.181 4.501 4.320 0.000 0.000 0.245 164 A C 1.111 178.756 177.584 0.102 0.000 1.072 164 A CA -0.249 51.863 52.037 0.125 0.000 0.761 164 A CB -0.116 19.005 19.000 0.201 0.000 1.004 164 A HN 0.930 nan 8.150 nan 0.000 0.499 165 D N 1.429 121.927 120.400 0.162 0.000 2.133 165 D HA -0.248 4.392 4.640 0.000 0.000 0.192 165 D C 1.667 178.048 176.300 0.135 0.000 1.001 165 D CA 2.350 56.432 54.000 0.137 0.000 0.844 165 D CB -0.477 40.401 40.800 0.129 0.000 0.944 165 D HN 0.915 nan 8.370 nan 0.000 0.447 166 H N 0.826 119.930 119.070 0.057 0.000 2.518 166 H HA 0.059 4.615 4.556 -0.000 0.000 0.289 166 H C 1.385 176.749 175.328 0.060 0.000 1.051 166 H CA 0.971 57.049 56.048 0.050 0.000 1.280 166 H CB -0.085 29.696 29.762 0.032 0.000 1.380 166 H HN 0.144 nan 8.280 nan 0.000 0.566 167 K N -0.030 120.102 120.400 -0.447 0.000 2.202 167 K HA 0.009 4.329 4.320 0.000 0.000 0.201 167 K C 2.468 179.075 176.600 0.012 0.000 1.051 167 K CA 0.701 56.810 56.287 -0.297 0.000 0.977 167 K CB -0.123 32.189 32.500 -0.314 0.000 0.792 167 K HN 0.201 nan 8.250 nan 0.000 0.469 168 c N 2.191 120.829 118.600 0.065 0.000 2.442 168 c HA -0.070 4.500 4.570 0.000 0.000 0.279 168 c C 1.737 175.929 174.090 0.170 0.000 1.237 168 c CA 1.413 57.835 56.329 0.154 0.000 1.722 168 c CB -0.706 41.885 42.510 0.134 0.000 2.056 168 c HN 0.459 nan 8.230 nan 0.000 0.469 169 S N 2.261 118.039 115.700 0.131 0.000 3.919 169 S HA 0.133 4.603 4.470 0.000 0.000 0.245 169 S C 0.814 175.478 174.600 0.106 0.000 1.344 169 S CA 0.449 58.728 58.200 0.133 0.000 0.896 169 S CB -0.470 62.796 63.200 0.109 0.000 1.557 169 S HN 0.766 nan 8.310 nan 0.000 0.468 170 E N 0.637 120.852 120.200 0.026 0.000 2.253 170 E HA -0.261 4.089 4.350 0.000 0.000 0.235 170 E C 0.267 176.863 176.600 -0.006 0.000 1.587 170 E CA 1.050 57.459 56.400 0.014 0.000 0.761 170 E CB -1.727 27.982 29.700 0.015 0.000 1.125 170 E HN 0.648 nan 8.360 nan 0.000 0.420 171 V N -2.118 117.770 119.914 -0.043 0.000 3.449 171 V HA 0.063 4.183 4.120 0.000 0.000 0.208 171 V C 0.803 176.607 176.094 -0.483 0.000 1.269 171 V CA 0.798 62.962 62.300 -0.226 0.000 1.301 171 V CB -0.067 31.728 31.823 -0.047 0.000 1.306 171 V HN 0.207 nan 8.190 nan 0.000 0.531 172 Y N 0.192 120.517 120.300 0.041 0.000 2.648 172 Y HA 0.570 5.120 4.550 0.000 0.000 0.270 172 Y C 1.417 177.364 175.900 0.079 0.000 1.043 172 Y CA 0.076 58.213 58.100 0.062 0.000 1.238 172 Y CB 0.470 38.953 38.460 0.037 0.000 1.385 172 Y HN 0.389 nan 8.280 nan 0.000 0.569 173 G N 1.681 110.590 108.800 0.182 0.000 2.581 173 G HA2 -0.333 3.627 3.960 0.000 0.000 0.291 173 G HA3 -0.333 3.627 3.960 0.000 0.000 0.291 173 G C 1.436 176.416 174.900 0.132 0.000 1.277 173 G CA 0.808 45.986 45.100 0.131 0.000 0.959 173 G HN 0.718 nan 8.290 nan 0.000 0.554 174 A N -1.051 121.829 122.820 0.100 0.000 2.225 174 A HA 0.111 4.431 4.320 0.000 0.000 0.215 174 A C 1.887 179.521 177.584 0.083 0.000 1.164 174 A CA 2.190 54.276 52.037 0.082 0.000 0.710 174 A CB -0.387 18.650 19.000 0.063 0.000 0.780 174 A HN 0.598 nan 8.150 nan 0.000 0.473 175 D N -0.158 120.309 120.400 0.113 0.000 2.309 175 D HA -0.032 4.608 4.640 0.000 0.000 0.212 175 D C 0.431 176.800 176.300 0.116 0.000 0.968 175 D CA 0.617 54.677 54.000 0.100 0.000 0.882 175 D CB -0.022 40.875 40.800 0.162 0.000 0.918 175 D HN 0.272 nan 8.370 nan 0.000 0.503 176 I N 1.386 122.034 120.570 0.129 0.000 2.342 176 I HA 0.080 4.250 4.170 0.000 0.000 0.291 176 I C 0.859 177.013 176.117 0.062 0.000 1.010 176 I CA -0.437 60.925 61.300 0.103 0.000 1.308 176 I CB 0.962 39.026 38.000 0.106 0.000 1.400 176 I HN -0.171 nan 8.210 nan 0.000 0.488 177 S N 8.302 124.025 115.700 0.038 0.000 2.687 177 S HA 0.536 5.006 4.470 0.000 0.000 0.283 177 S C -1.661 172.941 174.600 0.003 0.000 1.170 177 S CA -1.178 57.026 58.200 0.007 0.000 1.008 177 S CB 1.665 64.843 63.200 -0.037 0.000 1.026 177 S HN 0.517 nan 8.310 nan 0.000 0.541 178 P HA -0.035 nan 4.420 nan 0.000 0.231 178 P C 0.110 177.388 177.300 -0.036 0.000 1.158 178 P CA 0.733 63.824 63.100 -0.015 0.000 0.763 178 P CB -0.170 31.518 31.700 -0.019 0.000 0.805 179 N N -0.536 118.142 118.700 -0.036 0.000 2.314 179 N HA 0.166 4.906 4.740 0.000 0.000 0.200 179 N C 0.633 176.166 175.510 0.039 0.000 1.135 179 N CA 0.399 53.442 53.050 -0.012 0.000 0.835 179 N CB 0.136 38.639 38.487 0.026 0.000 0.989 179 N HN 0.334 nan 8.380 nan 0.000 0.478 180 M N 0.595 120.206 119.600 0.018 0.000 2.644 180 M HA 0.495 4.975 4.480 0.000 0.000 0.304 180 M C -1.271 175.033 176.300 0.007 0.000 1.215 180 M CA -1.060 54.257 55.300 0.029 0.000 0.871 180 M CB 2.749 35.379 32.600 0.049 0.000 1.740 180 M HN -0.128 nan 8.290 nan 0.000 0.464 181 L N -0.866 120.361 121.223 0.006 0.000 2.466 181 L HA 0.799 5.139 4.340 0.000 0.000 0.258 181 L C -1.480 175.415 176.870 0.040 0.000 0.973 181 L CA -0.573 54.273 54.840 0.011 0.000 0.826 181 L CB 1.524 43.563 42.059 -0.033 0.000 1.372 181 L HN 0.691 nan 8.230 nan 0.000 0.409 182 c N 1.903 120.531 118.600 0.046 0.000 2.405 182 c HA 0.954 5.525 4.570 0.000 0.000 0.365 182 c C 0.563 174.675 174.090 0.037 0.000 1.233 182 c CA 0.321 56.686 56.329 0.060 0.000 2.230 182 c CB 0.742 43.303 42.510 0.086 0.000 2.443 182 c HN 1.101 nan 8.230 nan 0.000 0.556 183 A N 2.632 125.476 122.820 0.039 0.000 2.686 183 A HA 0.576 4.896 4.320 0.000 0.000 0.299 183 A C -1.172 176.374 177.584 -0.063 0.000 1.151 183 A CA -0.463 51.519 52.037 -0.091 0.000 0.851 183 A CB -0.073 18.703 19.000 -0.373 0.000 1.448 183 A HN 0.757 nan 8.150 nan 0.000 0.404 184 Y N 0.067 120.417 120.300 0.085 0.000 2.316 184 Y HA 0.491 5.041 4.550 0.000 0.000 0.324 184 Y C 0.761 176.745 175.900 0.141 0.000 1.267 184 Y CA -0.660 57.533 58.100 0.156 0.000 1.311 184 Y CB 0.457 38.981 38.460 0.106 0.000 1.267 184 Y HN 0.566 nan 8.280 nan 0.000 0.516 185 F N 0.806 120.839 119.950 0.138 0.000 2.769 185 F HA 0.030 4.557 4.527 -0.000 0.000 0.304 185 F C 0.575 176.422 175.800 0.080 0.000 1.158 185 F CA -0.412 57.620 58.000 0.055 0.000 1.398 185 F CB -0.511 38.476 39.000 -0.021 0.000 1.094 185 F HN 0.531 nan 8.300 nan 0.000 0.553 186 D N -2.213 118.337 120.400 0.250 0.000 2.712 186 D HA 0.223 4.863 4.640 0.000 0.000 0.252 186 D C -0.812 175.566 176.300 0.130 0.000 1.123 186 D CA -0.658 53.447 54.000 0.175 0.000 1.109 186 D CB 1.275 42.146 40.800 0.117 0.000 1.313 186 D HN -0.225 nan 8.370 nan 0.000 0.629 187 C N 1.175 120.523 119.300 0.080 0.000 2.168 187 C HA 0.424 4.884 4.460 0.000 0.000 0.333 187 C C 0.363 175.362 174.990 0.014 0.000 1.106 187 C CA -0.466 58.582 59.018 0.050 0.000 1.574 187 C CB -1.195 26.564 27.740 0.033 0.000 2.055 187 C HN 0.312 nan 8.230 nan 0.000 0.473 188 S N 2.754 118.529 115.700 0.126 0.000 2.548 188 S HA 0.428 4.898 4.470 0.000 0.000 0.277 188 S C -0.152 174.573 174.600 0.208 0.000 1.315 188 S CA -0.088 58.218 58.200 0.176 0.000 1.050 188 S CB 0.774 64.105 63.200 0.219 0.000 0.918 188 S HN 0.822 nan 8.310 nan 0.000 0.497 189 D N -0.375 120.099 120.400 0.123 0.000 2.643 189 D HA 0.524 5.164 4.640 0.000 0.000 0.283 189 D C -1.434 174.901 176.300 0.058 0.000 1.242 189 D CA -0.559 53.497 54.000 0.093 0.000 0.863 189 D CB 1.989 42.828 40.800 0.065 0.000 1.382 189 D HN 0.566 nan 8.370 nan 0.000 0.444 190 A N 0.828 123.663 122.820 0.025 0.000 2.260 190 A HA 0.585 4.905 4.320 0.000 0.000 0.308 190 A C -0.019 177.549 177.584 -0.027 0.000 1.254 190 A CA -0.378 51.658 52.037 -0.002 0.000 0.874 190 A CB 0.175 19.148 19.000 -0.045 0.000 1.153 190 A HN 0.544 nan 8.150 nan 0.000 0.527 191 c N 0.577 119.167 118.600 -0.017 0.000 2.547 191 c HA 0.452 5.022 4.570 0.000 0.000 0.411 191 c C 0.639 174.655 174.090 -0.124 0.000 1.424 191 c CA -0.596 55.697 56.329 -0.061 0.000 1.848 191 c CB 1.015 43.509 42.510 -0.027 0.000 2.062 191 c HN 0.906 nan 8.230 nan 0.000 0.504 192 Q N 0.212 119.823 119.800 -0.315 0.000 2.315 192 Q HA 0.357 4.697 4.340 0.000 0.000 0.289 192 Q C 1.025 176.871 176.000 -0.256 0.000 1.044 192 Q CA 1.366 56.937 55.803 -0.386 0.000 0.920 192 Q CB 0.121 28.421 28.738 -0.731 0.000 1.214 192 Q HN 1.149 nan 8.270 nan 0.000 0.392 193 G N 2.663 111.490 108.800 0.044 0.000 2.284 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.216 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.216 193 G C 0.400 175.527 174.900 0.378 0.000 1.009 193 G CA 0.116 45.434 45.100 0.364 0.000 0.625 193 G HN 0.671 nan 8.290 nan 0.000 0.501 194 D N 1.095 121.608 120.400 0.188 0.000 2.348 194 D HA 0.217 4.857 4.640 0.000 0.000 0.211 194 D C 1.333 177.691 176.300 0.097 0.000 0.998 194 D CA 0.661 54.752 54.000 0.152 0.000 0.873 194 D CB 0.177 41.023 40.800 0.076 0.000 0.925 194 D HN 0.327 nan 8.370 nan 0.000 0.524 195 S N -0.484 115.268 115.700 0.087 0.000 2.573 195 S HA 0.232 4.702 4.470 0.000 0.000 0.297 195 S C 1.533 176.122 174.600 -0.019 0.000 1.280 195 S CA 1.040 59.285 58.200 0.076 0.000 1.061 195 S CB 0.609 63.930 63.200 0.202 0.000 0.812 195 S HN 0.512 nan 8.310 nan 0.000 0.500 196 G N 2.466 111.229 108.800 -0.062 0.000 2.205 196 G HA2 -0.198 3.762 3.960 0.000 0.000 0.261 196 G HA3 -0.198 3.762 3.960 0.000 0.000 0.261 196 G C 0.413 175.314 174.900 0.001 0.000 0.980 196 G CA 0.040 45.090 45.100 -0.083 0.000 0.632 196 G HN 1.144 nan 8.290 nan 0.000 0.533 197 G N 0.849 109.672 108.800 0.038 0.000 2.569 197 G HA2 0.595 4.555 3.960 0.000 0.000 0.249 197 G HA3 0.595 4.555 3.960 0.000 0.000 0.249 197 G C -1.661 173.307 174.900 0.114 0.000 1.216 197 G CA -0.232 44.918 45.100 0.085 0.000 0.845 197 G HN 0.343 nan 8.290 nan 0.000 0.568 198 P HA 0.223 nan 4.420 nan 0.000 0.279 198 P C -0.820 176.568 177.300 0.146 0.000 1.252 198 P CA -0.594 62.587 63.100 0.134 0.000 0.811 198 P CB 1.868 33.645 31.700 0.129 0.000 1.035 199 L N 1.685 122.969 121.223 0.102 0.000 2.435 199 L HA 0.552 4.892 4.340 0.000 0.000 0.253 199 L C -0.382 176.483 176.870 -0.009 0.000 1.087 199 L CA -0.809 54.023 54.840 -0.013 0.000 0.950 199 L CB -0.194 41.708 42.059 -0.262 0.000 1.304 199 L HN 0.352 nan 8.230 nan 0.000 0.453 200 A N 3.730 126.567 122.820 0.027 0.000 2.354 200 A HA 0.536 4.856 4.320 0.000 0.000 0.281 200 A C -0.161 177.399 177.584 -0.040 0.000 1.174 200 A CA -0.265 51.779 52.037 0.013 0.000 0.828 200 A CB -0.200 18.858 19.000 0.096 0.000 1.099 200 A HN 0.726 nan 8.150 nan 0.000 0.516 201 c N 2.156 120.665 118.600 -0.150 0.000 2.382 201 c HA 0.595 5.165 4.570 0.000 0.000 0.327 201 c C 0.492 174.526 174.090 -0.094 0.000 1.250 201 c CA -0.559 55.557 56.329 -0.356 0.000 1.707 201 c CB 0.734 42.485 42.510 -1.264 0.000 2.272 201 c HN 0.944 nan 8.230 nan 0.000 0.506 202 E N 2.118 122.378 120.200 0.101 0.000 2.231 202 E HA 0.450 4.800 4.350 0.000 0.000 0.277 202 E C -0.690 176.160 176.600 0.417 0.000 0.999 202 E CA -0.357 56.204 56.400 0.268 0.000 0.827 202 E CB 0.735 30.553 29.700 0.197 0.000 1.101 202 E HN 0.649 nan 8.360 nan 0.000 0.393 203 K N 3.818 124.452 120.400 0.391 0.000 2.652 203 K HA 0.201 4.521 4.320 0.000 0.000 0.249 203 K C -1.026 175.706 176.600 0.220 0.000 0.986 203 K CA -0.297 56.152 56.287 0.269 0.000 0.867 203 K CB 0.412 32.975 32.500 0.105 0.000 1.201 203 K HN 0.872 nan 8.250 nan 0.000 0.450 204 N N 2.760 121.545 118.700 0.142 0.000 2.776 204 N HA -0.245 4.495 4.740 0.000 0.000 0.250 204 N C 0.512 176.087 175.510 0.108 0.000 1.112 204 N CA 0.541 53.654 53.050 0.106 0.000 0.733 204 N CB -0.714 37.829 38.487 0.093 0.000 1.097 204 N HN 1.062 nan 8.380 nan 0.000 0.558 205 G N -1.547 107.326 108.800 0.121 0.000 2.284 205 G HA2 -0.352 3.608 3.960 0.000 0.000 0.247 205 G HA3 -0.352 3.608 3.960 0.000 0.000 0.247 205 G C 0.181 175.143 174.900 0.104 0.000 1.012 205 G CA 0.329 45.489 45.100 0.101 0.000 0.618 205 G HN 0.369 nan 8.290 nan 0.000 0.521 206 V N 2.024 122.004 119.914 0.111 0.000 2.530 206 V HA 0.608 4.729 4.120 0.000 0.000 0.282 206 V C 0.917 177.012 176.094 0.001 0.000 1.048 206 V CA 0.114 62.422 62.300 0.013 0.000 0.997 206 V CB 1.296 33.093 31.823 -0.043 0.000 0.987 206 V HN 1.139 nan 8.190 nan 0.000 0.477 207 A N 5.604 128.324 122.820 -0.167 0.000 2.301 207 A HA 0.731 5.051 4.320 0.000 0.000 0.298 207 A C -1.029 176.283 177.584 -0.453 0.000 1.185 207 A CA -0.265 51.655 52.037 -0.194 0.000 0.830 207 A CB 0.159 19.007 19.000 -0.253 0.000 1.112 207 A HN 0.706 nan 8.150 nan 0.000 0.508 208 Y N 0.984 121.209 120.300 -0.124 0.000 2.509 208 Y HA 0.461 5.011 4.550 -0.000 0.000 0.341 208 Y C 0.117 175.962 175.900 -0.092 0.000 1.038 208 Y CA -1.098 56.955 58.100 -0.079 0.000 1.089 208 Y CB 1.712 40.229 38.460 0.096 0.000 1.241 208 Y HN 0.510 nan 8.280 nan 0.000 0.468 209 L N 3.012 124.278 121.223 0.072 0.000 2.387 209 L HA 0.128 4.468 4.340 0.000 0.000 0.267 209 L C 0.162 177.127 176.870 0.158 0.000 1.197 209 L CA 0.171 55.039 54.840 0.047 0.000 1.070 209 L CB -1.199 40.865 42.059 0.008 0.000 1.349 209 L HN 0.743 nan 8.230 nan 0.000 0.422 210 Y N 2.860 123.160 120.300 0.000 0.000 2.337 210 Y HA 0.358 4.908 4.550 0.000 0.000 0.293 210 Y C 1.198 177.094 175.900 -0.007 0.000 1.123 210 Y CA 0.439 58.535 58.100 -0.008 0.000 1.201 210 Y CB 0.381 38.749 38.460 -0.152 0.000 1.011 210 Y HN 0.473 nan 8.280 nan 0.000 0.545 211 G N -0.742 108.043 108.800 -0.024 0.000 2.695 211 G HA2 0.559 4.519 3.960 0.000 0.000 0.290 211 G HA3 0.559 4.519 3.960 0.000 0.000 0.290 211 G C -1.924 173.048 174.900 0.120 0.000 1.410 211 G CA -0.796 44.290 45.100 -0.023 0.000 0.844 211 G HN -0.024 nan 8.290 nan 0.000 0.478 212 I N 0.331 121.010 120.570 0.183 0.000 2.498 212 I HA 0.332 4.502 4.170 0.000 0.000 0.290 212 I C -0.286 175.921 176.117 0.150 0.000 1.032 212 I CA -0.762 60.628 61.300 0.150 0.000 1.073 212 I CB 2.515 40.543 38.000 0.046 0.000 1.251 212 I HN 0.267 nan 8.210 nan 0.000 0.426 213 I N 4.702 125.315 120.570 0.071 0.000 2.574 213 I HA -0.029 4.141 4.170 0.000 0.000 0.291 213 I C 1.248 177.316 176.117 -0.081 0.000 1.131 213 I CA 0.620 61.806 61.300 -0.190 0.000 1.352 213 I CB 0.623 38.560 38.000 -0.106 0.000 1.431 213 I HN 0.680 nan 8.210 nan 0.000 0.543 214 S N 7.604 123.249 115.700 -0.092 0.000 2.452 214 S HA 0.176 4.646 4.470 0.000 0.000 0.225 214 S C -0.060 174.741 174.600 0.335 0.000 1.057 214 S CA 0.083 58.419 58.200 0.226 0.000 0.949 214 S CB 0.433 63.826 63.200 0.321 0.000 0.836 214 S HN 0.727 nan 8.310 nan 0.000 0.518 223 H N 1.149 120.201 119.070 -0.029 0.000 3.631 223 H HA -0.142 4.414 4.556 -0.000 0.000 0.202 223 H C -0.506 174.711 175.328 -0.185 0.000 1.029 223 H CA 1.446 57.475 56.048 -0.032 0.000 1.208 223 H CB -0.275 29.475 29.762 -0.021 0.000 1.124 223 H HN 0.539 nan 8.280 nan 0.000 0.329 224 K N 0.264 120.547 120.400 -0.195 0.000 2.508 224 K HA 0.415 4.735 4.320 0.000 0.000 0.260 224 K C -2.837 173.505 176.600 -0.429 0.000 0.949 224 K CA -1.592 54.347 56.287 -0.579 0.000 0.834 224 K CB 3.007 35.159 32.500 -0.579 0.000 1.365 224 K HN -0.093 nan 8.250 nan 0.000 0.437 225 P HA 0.192 nan 4.420 nan 0.000 0.283 225 P C -0.046 177.211 177.300 -0.071 0.000 1.271 225 P CA -0.326 62.634 63.100 -0.233 0.000 0.841 225 P CB 0.914 32.461 31.700 -0.256 0.000 1.122 226 G N -0.183 108.590 108.800 -0.045 0.000 2.606 226 G HA2 0.411 4.371 3.960 0.000 0.000 0.252 226 G HA3 0.411 4.371 3.960 0.000 0.000 0.252 226 G C -0.670 174.080 174.900 -0.250 0.000 1.206 226 G CA -0.350 44.644 45.100 -0.177 0.000 0.861 226 G HN 0.348 nan 8.290 nan 0.000 0.561 227 V N 0.932 120.413 119.914 -0.722 0.000 2.555 227 V HA 0.534 4.654 4.120 0.000 0.000 0.302 227 V C -0.958 174.791 176.094 -0.575 0.000 1.038 227 V CA -0.541 61.337 62.300 -0.702 0.000 0.887 227 V CB 1.104 32.041 31.823 -1.477 0.000 0.991 227 V HN 0.631 nan 8.190 nan 0.000 0.434 228 Y N 0.591 120.753 120.300 -0.230 0.000 2.633 228 Y HA 0.570 5.120 4.550 -0.000 0.000 0.339 228 Y C 0.603 176.464 175.900 -0.064 0.000 1.045 228 Y CA -1.163 56.869 58.100 -0.113 0.000 1.098 228 Y CB 1.650 40.050 38.460 -0.101 0.000 1.296 228 Y HN 0.476 nan 8.280 nan 0.000 0.494 229 T N 1.718 116.352 114.554 0.132 0.000 2.780 229 T HA 0.238 4.588 4.350 0.000 0.000 0.294 229 T C 0.177 174.906 174.700 0.049 0.000 0.949 229 T CA -0.735 61.415 62.100 0.083 0.000 1.074 229 T CB 0.219 69.109 68.868 0.036 0.000 0.910 229 T HN 0.392 nan 8.240 nan 0.000 0.501 230 R N 3.792 124.318 120.500 0.043 0.000 2.853 230 R HA 0.130 4.470 4.340 0.000 0.000 0.238 230 R C 1.020 177.337 176.300 0.029 0.000 1.538 230 R CA -0.189 55.869 56.100 -0.071 0.000 1.166 230 R CB -0.636 29.609 30.300 -0.091 0.000 1.201 230 R HN 0.531 nan 8.270 nan 0.000 0.606 231 V N 3.231 123.148 119.914 0.006 0.000 2.453 231 V HA -0.310 3.810 4.120 0.000 0.000 0.252 231 V C 2.239 178.384 176.094 0.085 0.000 1.068 231 V CA 2.185 64.553 62.300 0.113 0.000 1.070 231 V CB -0.558 31.303 31.823 0.064 0.000 0.664 231 V HN 0.843 nan 8.190 nan 0.000 0.461 232 A N 0.132 122.942 122.820 -0.018 0.000 2.178 232 A HA -0.163 4.157 4.320 0.000 0.000 0.218 232 A C 1.834 179.375 177.584 -0.071 0.000 1.157 232 A CA 1.616 53.654 52.037 0.001 0.000 0.689 232 A CB -0.510 18.505 19.000 0.026 0.000 0.787 232 A HN 0.605 nan 8.150 nan 0.000 0.465 233 N N -1.809 116.775 118.700 -0.193 0.000 2.336 233 N HA 0.087 4.827 4.740 0.000 0.000 0.189 233 N C 0.005 175.137 175.510 -0.629 0.000 1.113 233 N CA 0.651 53.445 53.050 -0.427 0.000 0.858 233 N CB -0.008 38.113 38.487 -0.609 0.000 0.970 233 N HN 0.648 nan 8.380 nan 0.000 0.471 234 Y N -1.258 119.019 120.300 -0.037 0.000 2.527 234 Y HA 0.251 4.801 4.550 -0.000 0.000 0.247 234 Y C 1.798 177.772 175.900 0.123 0.000 1.138 234 Y CA -0.262 57.844 58.100 0.010 0.000 1.228 234 Y CB 0.177 38.583 38.460 -0.090 0.000 1.252 234 Y HN -0.215 nan 8.280 nan 0.000 0.531 235 V N 0.115 120.135 119.914 0.176 0.000 2.380 235 V HA -0.309 3.812 4.120 0.000 0.000 0.251 235 V C 1.800 177.976 176.094 0.136 0.000 1.063 235 V CA 2.246 64.633 62.300 0.145 0.000 1.055 235 V CB -0.253 31.628 31.823 0.095 0.000 0.657 235 V HN 0.363 nan 8.190 nan 0.000 0.455 236 D N -1.339 119.143 120.400 0.137 0.000 2.097 236 D HA -0.204 4.436 4.640 0.000 0.000 0.195 236 D C 1.742 178.137 176.300 0.158 0.000 0.989 236 D CA 1.459 55.529 54.000 0.117 0.000 0.827 236 D CB -0.261 40.601 40.800 0.103 0.000 0.966 236 D HN 0.639 nan 8.370 nan 0.000 0.456 237 W N 1.743 123.087 121.300 0.073 0.000 2.335 237 W HA -0.140 4.520 4.660 -0.000 0.000 0.311 237 W C 2.180 178.709 176.519 0.016 0.000 1.213 237 W CA 1.305 58.706 57.345 0.094 0.000 1.274 237 W CB -0.370 29.256 29.460 0.277 0.000 1.148 237 W HN -0.113 nan 8.180 nan 0.000 0.498 238 I N 0.808 121.551 120.570 0.288 0.000 2.179 238 I HA -0.378 3.792 4.170 0.000 0.000 0.242 238 I C 2.114 178.096 176.117 -0.225 0.000 1.088 238 I CA 1.526 62.837 61.300 0.018 0.000 1.357 238 I CB -0.902 37.180 38.000 0.136 0.000 1.051 238 I HN 0.052 nan 8.210 nan 0.000 0.409 239 N N 0.692 119.321 118.700 -0.118 0.000 2.223 239 N HA -0.217 4.523 4.740 0.000 0.000 0.185 239 N C 1.576 176.953 175.510 -0.223 0.000 1.016 239 N CA 1.347 54.305 53.050 -0.153 0.000 0.863 239 N CB -0.477 37.972 38.487 -0.062 0.000 0.983 239 N HN 0.469 nan 8.380 nan 0.000 0.429 240 D N 0.895 121.151 120.400 -0.239 0.000 2.178 240 D HA -0.118 4.522 4.640 0.000 0.000 0.202 240 D C 1.497 177.566 176.300 -0.385 0.000 0.974 240 D CA 0.583 54.423 54.000 -0.265 0.000 0.841 240 D CB 0.280 40.932 40.800 -0.245 0.000 0.953 240 D HN 0.063 nan 8.370 nan 0.000 0.478 241 R N 0.140 120.297 120.500 -0.573 0.000 2.148 241 R HA 0.041 4.381 4.340 0.000 0.000 0.223 241 R C 1.464 177.339 176.300 -0.709 0.000 1.088 241 R CA 0.453 56.135 56.100 -0.698 0.000 0.985 241 R CB -0.059 29.660 30.300 -0.968 0.000 0.880 241 R HN 0.377 nan 8.270 nan 0.000 0.451 242 I N 2.172 122.332 120.570 -0.683 0.000 3.637 242 I HA 0.102 4.272 4.170 0.000 0.000 0.342 242 I C 0.673 176.601 176.117 -0.315 0.000 1.545 242 I CA -0.433 60.474 61.300 -0.655 0.000 1.126 242 I CB -0.052 37.463 38.000 -0.809 0.000 1.375 242 I HN -0.035 nan 8.210 nan 0.000 0.467 243 R N 0.000 120.360 120.500 -0.233 0.000 2.786 243 R HA 0.000 4.340 4.340 0.000 0.000 0.208 243 R CA 0.000 56.024 56.100 -0.127 0.000 0.921 243 R CB 0.000 30.230 30.300 -0.116 0.000 0.687 243 R HN 0.000 nan 8.270 nan 0.000 0.535