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 1gpo_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIELTQSPAT LSVTPGNSVS IScRASQSLV NEDGNTYLFW YQQKSHESPR DATA SEQUENCE LLIKYASQSI SGIPSRFSGS GSGTDFTLSI NSVETEDLAV YFcQQITDWP DATA SEQUENCE FTFGGGTKLE IKRADAAPTV SIFPPSSEQL TSGGASVVcF LNNFYPKDIN DATA SEQUENCE VKWKIDGSER QNGVLNSWTD QDSKDSTYSM SSTLTLTKDE YERHNSYTcE DATA SEQUENCE ATHKTSTSPI VKSFNR 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.278 176.300 -0.036 0.000 2.045 1 D CA 0.000 53.967 54.000 -0.055 0.000 0.868 1 D CB 0.000 40.748 40.800 -0.086 0.000 0.688 2 I N 0.990 121.535 120.570 -0.042 0.000 2.371 2 I HA 0.173 4.343 4.170 0.000 0.000 0.290 2 I C 0.587 176.687 176.117 -0.028 0.000 1.028 2 I CA -0.184 61.101 61.300 -0.025 0.000 1.345 2 I CB 0.878 38.863 38.000 -0.024 0.000 1.407 2 I HN 0.213 nan 8.210 nan 0.000 0.501 3 E N 6.517 126.713 120.200 -0.006 0.000 2.175 3 E HA 0.393 4.743 4.350 0.000 0.000 0.278 3 E C -1.518 175.093 176.600 0.018 0.000 0.969 3 E CA -0.843 55.560 56.400 0.005 0.000 0.796 3 E CB 1.270 30.977 29.700 0.013 0.000 1.104 3 E HN 0.316 nan 8.360 nan 0.000 0.395 4 L N 3.897 125.135 121.223 0.024 0.000 2.287 4 L HA 0.346 4.686 4.340 0.000 0.000 0.287 4 L C -0.399 176.512 176.870 0.067 0.000 1.022 4 L CA -0.276 54.587 54.840 0.038 0.000 0.814 4 L CB 1.657 43.724 42.059 0.012 0.000 1.217 4 L HN 0.522 nan 8.230 nan 0.000 0.420 5 T N 3.510 118.110 114.554 0.077 0.000 2.791 5 T HA 0.479 4.829 4.350 0.000 0.000 0.288 5 T C -0.102 174.663 174.700 0.109 0.000 0.999 5 T CA -0.598 61.553 62.100 0.085 0.000 0.952 5 T CB 1.070 69.979 68.868 0.069 0.000 0.938 5 T HN 0.425 nan 8.240 nan 0.000 0.444 6 Q N 1.608 121.481 119.800 0.122 0.000 2.230 6 Q HA 0.691 5.031 4.340 0.000 0.000 0.248 6 Q C -0.551 175.521 176.000 0.120 0.000 0.915 6 Q CA -0.663 55.233 55.803 0.153 0.000 0.900 6 Q CB 1.452 30.296 28.738 0.177 0.000 1.229 6 Q HN 0.525 nan 8.270 nan 0.000 0.439 7 S N 2.047 117.823 115.700 0.127 0.000 2.572 7 S HA 0.510 4.980 4.470 0.000 0.000 0.274 7 S C -2.531 172.115 174.600 0.077 0.000 1.150 7 S CA -0.929 57.323 58.200 0.087 0.000 0.944 7 S CB 1.915 65.159 63.200 0.074 0.000 1.071 7 S HN 0.468 nan 8.310 nan 0.000 0.479 8 P HA 0.454 nan 4.420 nan 0.000 0.284 8 P C 0.367 177.693 177.300 0.044 0.000 1.292 8 P CA -0.523 62.602 63.100 0.041 0.000 0.800 8 P CB 0.890 32.606 31.700 0.026 0.000 1.188 9 A N 0.302 123.143 122.820 0.034 0.000 1.930 9 A HA 0.064 4.384 4.320 0.000 0.000 0.217 9 A C 1.123 178.720 177.584 0.023 0.000 1.175 9 A CA 2.035 54.090 52.037 0.029 0.000 0.627 9 A CB -1.230 17.783 19.000 0.022 0.000 0.815 9 A HN 0.758 nan 8.150 nan 0.000 0.443 10 T N -2.538 112.029 114.554 0.022 0.000 2.894 10 T HA 0.613 4.963 4.350 0.000 0.000 0.309 10 T C -1.046 173.669 174.700 0.024 0.000 1.208 10 T CA -0.375 61.740 62.100 0.026 0.000 1.016 10 T CB 1.502 70.384 68.868 0.024 0.000 1.192 10 T HN 0.975 nan 8.240 nan 0.000 0.491 11 L N -1.554 119.687 121.223 0.029 0.000 2.622 11 L HA 0.955 5.295 4.340 0.000 0.000 0.258 11 L C -0.727 176.163 176.870 0.034 0.000 0.996 11 L CA -1.031 53.822 54.840 0.021 0.000 0.858 11 L CB 1.392 43.452 42.059 0.002 0.000 1.449 11 L HN 0.742 nan 8.230 nan 0.000 0.411 12 S N -0.061 115.659 115.700 0.034 0.000 2.600 12 S HA 0.975 5.445 4.470 0.000 0.000 0.300 12 S C -1.087 173.531 174.600 0.029 0.000 1.087 12 S CA -0.628 57.604 58.200 0.053 0.000 0.965 12 S CB 2.310 65.559 63.200 0.081 0.000 1.089 12 S HN 0.884 nan 8.310 nan 0.000 0.496 13 V N 0.927 120.860 119.914 0.031 0.000 3.204 13 V HA 0.558 4.678 4.120 0.000 0.000 0.298 13 V C -1.117 174.980 176.094 0.004 0.000 1.328 13 V CA -0.395 61.908 62.300 0.005 0.000 1.035 13 V CB 2.525 34.333 31.823 -0.026 0.000 1.095 13 V HN 0.876 nan 8.190 nan 0.000 0.442 14 T N 5.995 120.543 114.554 -0.009 0.000 2.799 14 T HA 0.505 4.855 4.350 0.000 0.000 0.286 14 T C -2.745 171.935 174.700 -0.032 0.000 0.973 14 T CA -0.895 61.194 62.100 -0.018 0.000 1.035 14 T CB 1.588 70.448 68.868 -0.014 0.000 0.932 14 T HN 0.545 nan 8.240 nan 0.000 0.469 15 P HA 0.163 nan 4.420 nan 0.000 0.264 15 P C 1.024 178.298 177.300 -0.044 0.000 1.179 15 P CA 1.005 64.080 63.100 -0.042 0.000 0.763 15 P CB 0.329 32.005 31.700 -0.040 0.000 0.806 16 G N 1.757 110.525 108.800 -0.053 0.000 2.284 16 G HA2 -0.229 3.731 3.960 0.000 0.000 0.230 16 G HA3 -0.229 3.731 3.960 0.000 0.000 0.230 16 G C 0.326 175.191 174.900 -0.059 0.000 1.021 16 G CA -0.174 44.894 45.100 -0.052 0.000 0.619 16 G HN 0.588 nan 8.290 nan 0.000 0.510 17 N N 0.556 119.221 118.700 -0.058 0.000 2.413 17 N HA 0.583 5.323 4.740 0.000 0.000 0.266 17 N C 0.442 175.901 175.510 -0.086 0.000 1.238 17 N CA 0.135 53.149 53.050 -0.061 0.000 0.972 17 N CB 0.857 39.315 38.487 -0.048 0.000 1.210 17 N HN 0.519 nan 8.380 nan 0.000 0.547 18 S N -0.503 115.144 115.700 -0.088 0.000 2.718 18 S HA 0.687 5.157 4.470 0.000 0.000 0.300 18 S C -0.578 173.954 174.600 -0.113 0.000 1.117 18 S CA -0.690 57.440 58.200 -0.117 0.000 1.002 18 S CB 1.825 64.960 63.200 -0.109 0.000 1.092 18 S HN 0.288 nan 8.310 nan 0.000 0.542 19 V N 0.064 119.891 119.914 -0.145 0.000 3.159 19 V HA 0.790 4.910 4.120 0.000 0.000 0.308 19 V C -1.271 174.727 176.094 -0.160 0.000 1.190 19 V CA -0.458 61.758 62.300 -0.140 0.000 1.037 19 V CB 2.619 34.346 31.823 -0.160 0.000 1.060 19 V HN 1.083 nan 8.190 nan 0.000 0.437 20 S N 4.066 119.686 115.700 -0.134 0.000 2.677 20 S HA 0.674 5.144 4.470 0.000 0.000 0.283 20 S C -1.019 173.515 174.600 -0.109 0.000 1.159 20 S CA -0.269 57.853 58.200 -0.130 0.000 1.001 20 S CB 1.256 64.407 63.200 -0.083 0.000 1.032 20 S HN 0.514 nan 8.310 nan 0.000 0.487 21 I N 2.349 122.827 120.570 -0.153 0.000 2.404 21 I HA 0.454 4.624 4.170 0.000 0.000 0.293 21 I C 0.059 176.214 176.117 0.063 0.000 0.992 21 I CA -0.196 61.061 61.300 -0.072 0.000 1.149 21 I CB 2.013 39.921 38.000 -0.154 0.000 1.315 21 I HN 0.431 nan 8.210 nan 0.000 0.446 22 S N 3.959 119.769 115.700 0.183 0.000 2.593 22 S HA 0.524 4.994 4.470 0.000 0.000 0.297 22 S C -1.056 173.784 174.600 0.401 0.000 1.112 22 S CA -0.589 57.783 58.200 0.287 0.000 1.043 22 S CB 1.919 65.219 63.200 0.165 0.000 1.054 22 S HN 0.717 nan 8.310 nan 0.000 0.516 23 c N 3.521 122.382 118.600 0.434 0.000 2.381 23 c HA 0.608 5.178 4.570 0.000 0.000 0.328 23 c C -0.480 173.772 174.090 0.271 0.000 1.190 23 c CA -0.638 55.876 56.329 0.308 0.000 1.369 23 c CB 0.125 42.725 42.510 0.149 0.000 2.029 23 c HN 0.903 nan 8.230 nan 0.000 0.448 24 R N 4.382 124.990 120.500 0.180 0.000 2.338 24 R HA 0.722 5.062 4.340 0.000 0.000 0.317 24 R C -0.455 175.922 176.300 0.127 0.000 0.968 24 R CA 0.014 56.202 56.100 0.147 0.000 0.849 24 R CB 1.622 31.980 30.300 0.097 0.000 1.128 24 R HN 0.892 nan 8.270 nan 0.000 0.448 25 A N 2.299 125.207 122.820 0.146 0.000 2.312 25 A HA 0.288 4.608 4.320 0.000 0.000 0.328 25 A C 0.985 178.615 177.584 0.076 0.000 1.158 25 A CA -0.381 51.720 52.037 0.106 0.000 0.821 25 A CB 1.047 20.134 19.000 0.145 0.000 1.170 25 A HN 0.890 nan 8.150 nan 0.000 0.490 26 S N 0.581 116.311 115.700 0.050 0.000 2.481 26 S HA 0.028 4.498 4.470 0.000 0.000 0.231 26 S C 0.558 175.181 174.600 0.040 0.000 0.996 26 S CA 0.971 59.195 58.200 0.039 0.000 0.942 26 S CB -0.509 62.706 63.200 0.026 0.000 0.768 26 S HN 0.966 nan 8.310 nan 0.000 0.520 27 Q N -0.329 119.501 119.800 0.049 0.000 2.575 27 Q HA 0.555 4.895 4.340 0.000 0.000 0.290 27 Q C -0.935 175.108 176.000 0.072 0.000 0.963 27 Q CA -0.867 54.966 55.803 0.050 0.000 0.783 27 Q CB 0.957 29.718 28.738 0.038 0.000 1.467 27 Q HN -0.012 nan 8.270 nan 0.000 0.402 28 S N 0.377 116.120 115.700 0.073 0.000 2.558 28 S HA 0.057 4.527 4.470 0.000 0.000 0.291 28 S C 0.484 175.150 174.600 0.111 0.000 1.306 28 S CA -0.082 58.178 58.200 0.099 0.000 1.056 28 S CB -0.013 63.233 63.200 0.077 0.000 0.836 28 S HN 0.550 nan 8.310 nan 0.000 0.504 29 L N 4.797 126.116 121.223 0.160 0.000 2.700 29 L HA 0.258 4.598 4.340 0.000 0.000 0.234 29 L C -0.399 176.549 176.870 0.130 0.000 1.156 29 L CA -0.313 54.598 54.840 0.119 0.000 0.946 29 L CB 0.358 42.453 42.059 0.061 0.000 1.216 29 L HN 0.395 nan 8.230 nan 0.000 0.493 30 V N 0.970 120.962 119.914 0.130 0.000 2.427 30 V HA 0.070 4.190 4.120 0.000 0.000 0.268 30 V C 0.612 176.777 176.094 0.117 0.000 1.046 30 V CA -0.363 62.005 62.300 0.113 0.000 0.970 30 V CB 0.891 32.768 31.823 0.090 0.000 1.001 30 V HN 0.338 nan 8.190 nan 0.000 0.476 31 N N 3.584 122.379 118.700 0.158 0.000 2.482 31 N HA 0.027 4.767 4.740 0.000 0.000 0.260 31 N C 1.359 176.937 175.510 0.114 0.000 1.236 31 N CA -0.038 53.115 53.050 0.173 0.000 0.938 31 N CB 1.168 39.849 38.487 0.322 0.000 1.128 31 N HN 0.842 nan 8.380 nan 0.000 0.448 32 E N 1.098 121.352 120.200 0.090 0.000 2.208 32 E HA -0.228 4.122 4.350 0.000 0.000 0.202 32 E C -0.097 176.539 176.600 0.060 0.000 1.014 32 E CA 1.520 57.959 56.400 0.064 0.000 0.819 32 E CB -0.072 29.659 29.700 0.053 0.000 0.735 32 E HN 0.536 nan 8.360 nan 0.000 0.469 33 D N 0.330 120.776 120.400 0.077 0.000 2.370 33 D HA 0.102 4.742 4.640 0.000 0.000 0.230 33 D C 0.743 177.073 176.300 0.050 0.000 1.143 33 D CA 0.656 54.693 54.000 0.062 0.000 0.834 33 D CB 0.462 41.305 40.800 0.073 0.000 0.944 33 D HN 0.409 nan 8.370 nan 0.000 0.504 34 G N 1.689 110.519 108.800 0.050 0.000 2.225 34 G HA2 -0.308 3.652 3.960 0.000 0.000 0.267 34 G HA3 -0.308 3.652 3.960 0.000 0.000 0.267 34 G C -0.135 174.766 174.900 0.001 0.000 1.024 34 G CA -0.032 45.086 45.100 0.030 0.000 0.784 34 G HN 0.382 nan 8.290 nan 0.000 0.507 35 N N -0.347 118.353 118.700 0.001 0.000 2.314 35 N HA 0.606 5.346 4.740 0.000 0.000 0.304 35 N C -0.596 174.808 175.510 -0.177 0.000 1.073 35 N CA -0.555 52.406 53.050 -0.149 0.000 0.822 35 N CB 1.490 39.832 38.487 -0.242 0.000 1.280 35 N HN 0.043 nan 8.380 nan 0.000 0.489 36 T N 1.919 116.338 114.554 -0.225 0.000 2.756 36 T HA 0.208 4.558 4.350 0.000 0.000 0.290 36 T C -0.734 173.821 174.700 -0.240 0.000 0.985 36 T CA -0.245 61.792 62.100 -0.105 0.000 0.955 36 T CB -0.009 68.896 68.868 0.061 0.000 0.930 36 T HN 0.352 nan 8.240 nan 0.000 0.451 37 Y N 3.588 123.876 120.300 -0.022 0.000 2.812 37 Y HA 0.356 4.906 4.550 0.000 0.000 0.354 37 Y C 0.188 175.846 175.900 -0.404 0.000 1.276 37 Y CA -0.839 57.165 58.100 -0.161 0.000 1.639 37 Y CB 0.226 38.500 38.460 -0.311 0.000 1.741 37 Y HN 0.317 nan 8.280 nan 0.000 0.479 38 L N 3.600 124.690 121.223 -0.221 0.000 2.298 38 L HA 0.510 4.850 4.340 0.000 0.000 0.284 38 L C -1.597 175.246 176.870 -0.045 0.000 1.013 38 L CA -0.401 54.187 54.840 -0.419 0.000 0.824 38 L CB 0.412 41.919 42.059 -0.920 0.000 1.221 38 L HN 0.159 nan 8.230 nan 0.000 0.418 39 F N 3.563 123.225 119.950 -0.480 0.000 2.507 39 F HA 0.474 5.001 4.527 0.000 0.000 0.327 39 F C -0.403 175.149 175.800 -0.413 0.000 1.068 39 F CA -1.444 56.312 58.000 -0.407 0.000 0.965 39 F CB 1.557 40.327 39.000 -0.383 0.000 1.192 39 F HN 0.426 nan 8.300 nan 0.000 0.476 40 W N 1.895 123.152 121.300 -0.072 0.000 2.656 40 W HA 0.580 5.240 4.660 0.000 0.000 0.327 40 W C -1.336 175.112 176.519 -0.119 0.000 1.041 40 W CA -0.494 56.870 57.345 0.031 0.000 1.229 40 W CB 1.507 31.006 29.460 0.065 0.000 1.397 40 W HN 0.285 nan 8.180 nan 0.000 0.479 41 Y N 1.168 121.772 120.300 0.507 0.000 2.562 41 Y HA 0.407 4.957 4.550 0.000 0.000 0.343 41 Y C -0.134 175.940 175.900 0.290 0.000 1.025 41 Y CA -1.274 57.030 58.100 0.340 0.000 1.082 41 Y CB 2.221 40.882 38.460 0.336 0.000 1.264 41 Y HN 0.275 nan 8.280 nan 0.000 0.478 42 Q N 2.464 122.404 119.800 0.234 0.000 2.325 42 Q HA 0.345 4.685 4.340 0.000 0.000 0.270 42 Q C -1.621 174.343 176.000 -0.060 0.000 1.020 42 Q CA -0.799 54.909 55.803 -0.157 0.000 0.785 42 Q CB 1.697 30.317 28.738 -0.196 0.000 1.259 42 Q HN 0.783 nan 8.270 nan 0.000 0.452 43 Q N 4.159 123.892 119.800 -0.112 0.000 2.339 43 Q HA 0.347 4.687 4.340 0.000 0.000 0.268 43 Q C -1.305 174.648 176.000 -0.078 0.000 1.027 43 Q CA -0.495 55.303 55.803 -0.008 0.000 0.759 43 Q CB 1.297 30.130 28.738 0.158 0.000 1.244 43 Q HN 0.522 nan 8.270 nan 0.000 0.464 44 K N 1.351 121.711 120.400 -0.066 0.000 2.098 44 K HA 0.329 4.649 4.320 0.000 0.000 0.257 44 K C -0.116 176.435 176.600 -0.082 0.000 0.999 44 K CA -0.515 55.729 56.287 -0.072 0.000 0.924 44 K CB 1.120 33.591 32.500 -0.049 0.000 1.028 44 K HN 0.499 nan 8.250 nan 0.000 0.466 45 S N 2.356 117.969 115.700 -0.146 0.000 2.558 45 S HA -0.062 4.408 4.470 0.000 0.000 0.293 45 S C -0.083 174.357 174.600 -0.266 0.000 1.292 45 S CA 0.235 58.246 58.200 -0.315 0.000 1.063 45 S CB -0.172 62.734 63.200 -0.489 0.000 0.831 45 S HN 0.734 nan 8.310 nan 0.000 0.499 46 H N -0.118 118.951 119.070 -0.001 0.000 2.936 46 H HA -0.120 4.436 4.556 0.000 0.000 0.276 46 H C -0.033 175.290 175.328 -0.009 0.000 1.216 46 H CA 1.272 57.317 56.048 -0.005 0.000 1.132 46 H CB -1.961 27.798 29.762 -0.006 0.000 1.303 46 H HN 0.718 nan 8.280 nan 0.000 0.370 47 E N -0.225 120.015 120.200 0.067 0.000 2.416 47 E HA 0.518 4.868 4.350 0.000 0.000 0.273 47 E C -0.023 176.583 176.600 0.010 0.000 0.935 47 E CA -0.515 55.906 56.400 0.036 0.000 0.784 47 E CB 1.955 31.667 29.700 0.021 0.000 1.301 47 E HN 0.191 nan 8.360 nan 0.000 0.454 48 S N 0.456 116.157 115.700 0.002 0.000 2.617 48 S HA 0.466 4.936 4.470 0.000 0.000 0.269 48 S C -2.415 172.177 174.600 -0.013 0.000 1.292 48 S CA -1.205 56.980 58.200 -0.025 0.000 1.010 48 S CB 0.643 63.834 63.200 -0.015 0.000 0.944 48 S HN 0.151 nan 8.310 nan 0.000 0.536 49 P HA 0.316 nan 4.420 nan 0.000 0.269 49 P C -0.717 176.678 177.300 0.158 0.000 1.217 49 P CA -0.228 62.889 63.100 0.028 0.000 0.783 49 P CB 0.317 31.905 31.700 -0.187 0.000 0.898 50 R N 2.067 122.714 120.500 0.245 0.000 2.502 50 R HA 0.451 4.791 4.340 0.000 0.000 0.300 50 R C -1.402 175.008 176.300 0.184 0.000 0.984 50 R CA -0.802 55.404 56.100 0.177 0.000 0.882 50 R CB 0.203 30.531 30.300 0.046 0.000 1.180 50 R HN 0.238 nan 8.270 nan 0.000 0.444 51 L N 5.320 126.591 121.223 0.079 0.000 2.499 51 L HA 0.178 4.518 4.340 0.000 0.000 0.273 51 L C -0.309 176.427 176.870 -0.223 0.000 1.195 51 L CA 0.713 55.386 54.840 -0.280 0.000 0.882 51 L CB 0.585 42.454 42.059 -0.316 0.000 1.133 51 L HN 0.956 nan 8.230 nan 0.000 0.483 52 L N 4.898 125.978 121.223 -0.238 0.000 2.586 52 L HA 0.326 4.666 4.340 0.000 0.000 0.204 52 L C -0.144 176.631 176.870 -0.159 0.000 1.053 52 L CA -0.078 54.647 54.840 -0.193 0.000 0.856 52 L CB 0.169 42.129 42.059 -0.165 0.000 1.192 52 L HN 0.388 nan 8.230 nan 0.000 0.484 53 I N 0.515 121.007 120.570 -0.129 0.000 2.582 53 I HA 0.358 4.528 4.170 0.000 0.000 0.292 53 I C -0.683 175.240 176.117 -0.323 0.000 1.066 53 I CA -0.433 60.808 61.300 -0.098 0.000 1.053 53 I CB 1.980 40.066 38.000 0.144 0.000 1.241 53 I HN 0.087 nan 8.210 nan 0.000 0.421 54 K N 4.749 124.884 120.400 -0.442 0.000 2.318 54 K HA 0.517 4.837 4.320 0.000 0.000 0.249 54 K C -1.246 175.112 176.600 -0.403 0.000 0.942 54 K CA -0.739 54.973 56.287 -0.958 0.000 0.808 54 K CB 1.862 33.574 32.500 -1.313 0.000 1.189 54 K HN 0.366 nan 8.250 nan 0.000 0.428 55 Y N 0.512 120.829 120.300 0.029 0.000 3.234 55 Y HA -0.334 4.216 4.550 0.000 0.000 0.207 55 Y C 0.840 176.752 175.900 0.020 0.000 1.316 55 Y CA 0.629 58.743 58.100 0.024 0.000 1.309 55 Y CB -2.818 35.601 38.460 -0.067 0.000 1.408 55 Y HN 0.957 nan 8.280 nan 0.000 0.544 56 A N -1.625 121.272 122.820 0.130 0.000 3.292 56 A HA -0.375 3.945 4.320 0.000 0.000 0.241 56 A C 1.749 179.491 177.584 0.263 0.000 0.569 56 A CA 3.100 55.257 52.037 0.199 0.000 1.149 56 A CB -2.031 17.129 19.000 0.267 0.000 1.321 56 A HN 1.871 nan 8.150 nan 0.000 0.679 57 S N -2.109 113.702 115.700 0.185 0.000 2.800 57 S HA 0.340 4.810 4.470 0.000 0.000 0.266 57 S C 0.129 174.786 174.600 0.096 0.000 1.029 57 S CA 0.873 59.160 58.200 0.145 0.000 1.302 57 S CB -0.152 63.127 63.200 0.132 0.000 1.212 57 S HN 0.969 nan 8.310 nan 0.000 0.683 58 Q N 3.342 123.198 119.800 0.094 0.000 2.296 58 Q HA 0.354 4.694 4.340 0.000 0.000 0.263 58 Q C -0.326 175.682 176.000 0.013 0.000 1.026 58 Q CA -0.136 55.710 55.803 0.071 0.000 0.912 58 Q CB 0.649 29.472 28.738 0.141 0.000 1.198 58 Q HN 0.600 nan 8.270 nan 0.000 0.407 59 S N 4.163 119.871 115.700 0.014 0.000 2.548 59 S HA 0.333 4.803 4.470 0.000 0.000 0.277 59 S C 0.340 174.920 174.600 -0.033 0.000 1.315 59 S CA -0.708 57.488 58.200 -0.007 0.000 1.050 59 S CB 0.724 63.933 63.200 0.016 0.000 0.918 59 S HN 0.574 nan 8.310 nan 0.000 0.497 60 I N 1.975 122.505 120.570 -0.067 0.000 2.764 60 I HA 0.154 4.324 4.170 0.000 0.000 0.294 60 I C 0.926 177.015 176.117 -0.045 0.000 1.045 60 I CA -0.375 60.878 61.300 -0.078 0.000 1.340 60 I CB 1.291 39.217 38.000 -0.124 0.000 1.436 60 I HN 0.622 nan 8.210 nan 0.000 0.567 61 S N 2.267 117.946 115.700 -0.035 0.000 2.499 61 S HA 0.462 4.932 4.470 0.000 0.000 0.275 61 S C 0.674 175.260 174.600 -0.022 0.000 1.257 61 S CA 0.587 58.776 58.200 -0.019 0.000 1.050 61 S CB 0.691 63.884 63.200 -0.011 0.000 0.937 61 S HN 0.998 nan 8.310 nan 0.000 0.490 62 G N 3.739 112.531 108.800 -0.013 0.000 2.218 62 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 62 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 62 G C -0.158 174.731 174.900 -0.018 0.000 0.994 62 G CA -0.401 44.692 45.100 -0.013 0.000 0.637 62 G HN 0.598 nan 8.290 nan 0.000 0.505 63 I N 2.767 123.319 120.570 -0.029 0.000 2.396 63 I HA 0.503 4.673 4.170 0.000 0.000 0.292 63 I C -1.569 174.584 176.117 0.061 0.000 0.999 63 I CA -2.697 58.575 61.300 -0.047 0.000 1.310 63 I CB 0.968 38.889 38.000 -0.132 0.000 1.404 63 I HN -0.109 nan 8.210 nan 0.000 0.496 64 P HA 0.066 nan 4.420 nan 0.000 0.268 64 P C 0.605 178.044 177.300 0.232 0.000 1.208 64 P CA -0.077 63.153 63.100 0.216 0.000 0.777 64 P CB 0.419 32.308 31.700 0.314 0.000 0.875 65 S N 1.495 117.264 115.700 0.115 0.000 2.469 65 S HA -0.172 4.298 4.470 0.000 0.000 0.238 65 S C 1.821 176.440 174.600 0.033 0.000 0.998 65 S CA 0.598 58.839 58.200 0.069 0.000 0.957 65 S CB -0.540 62.676 63.200 0.028 0.000 0.764 65 S HN 0.320 nan 8.310 nan 0.000 0.514 66 R N 0.326 120.822 120.500 -0.007 0.000 2.103 66 R HA 0.002 4.342 4.340 0.000 0.000 0.242 66 R C -0.376 175.715 176.300 -0.348 0.000 1.142 66 R CA 1.243 57.203 56.100 -0.233 0.000 0.960 66 R CB -0.291 29.760 30.300 -0.414 0.000 0.858 66 R HN 0.473 nan 8.270 nan 0.000 0.439 67 F N 0.295 120.214 119.950 -0.052 0.000 2.410 67 F HA 0.236 4.763 4.527 0.000 0.000 0.348 67 F C 0.206 175.961 175.800 -0.076 0.000 1.106 67 F CA -0.425 57.529 58.000 -0.077 0.000 1.163 67 F CB 1.519 40.489 39.000 -0.052 0.000 1.129 67 F HN -0.064 nan 8.300 nan 0.000 0.516 68 S N 0.990 116.709 115.700 0.031 0.000 2.540 68 S HA 0.874 5.344 4.470 0.000 0.000 0.275 68 S C -0.601 173.978 174.600 -0.035 0.000 1.123 68 S CA -0.962 57.242 58.200 0.007 0.000 0.907 68 S CB 1.643 64.835 63.200 -0.014 0.000 1.081 68 S HN 0.916 nan 8.310 nan 0.000 0.476 69 G N 0.688 109.505 108.800 0.028 0.000 2.452 69 G HA2 0.720 4.680 3.960 0.000 0.000 0.324 69 G HA3 0.720 4.680 3.960 0.000 0.000 0.324 69 G C -0.568 174.416 174.900 0.140 0.000 1.214 69 G CA -0.608 44.542 45.100 0.084 0.000 0.947 69 G HN 1.400 nan 8.290 nan 0.000 0.478 70 S N -0.297 115.515 115.700 0.188 0.000 2.671 70 S HA 0.969 5.439 4.470 0.000 0.000 0.277 70 S C -0.020 174.719 174.600 0.231 0.000 1.165 70 S CA -0.078 58.221 58.200 0.165 0.000 0.822 70 S CB 1.753 64.997 63.200 0.074 0.000 1.150 70 S HN 2.562 nan 8.310 nan 0.000 0.479 71 G N -0.079 108.787 108.800 0.111 0.000 2.408 71 G HA2 0.466 4.426 3.960 0.000 0.000 0.682 71 G HA3 0.466 4.426 3.960 0.000 0.000 0.682 71 G C -0.600 174.195 174.900 -0.175 0.000 1.303 71 G CA 0.114 45.160 45.100 -0.090 0.000 0.966 71 G HN 2.439 nan 8.290 nan 0.000 0.560 72 S N -1.641 113.676 115.700 -0.638 0.000 2.611 72 S HA 0.889 5.359 4.470 0.000 0.000 0.270 72 S C 1.164 175.497 174.600 -0.445 0.000 1.131 72 S CA 0.690 58.691 58.200 -0.332 0.000 0.826 72 S CB 1.140 64.300 63.200 -0.067 0.000 1.095 72 S HN 3.106 nan 8.310 nan 0.000 0.461 73 G N 1.661 110.446 108.800 -0.024 0.000 2.846 73 G HA2 -0.359 3.601 3.960 0.000 0.000 0.317 73 G HA3 -0.359 3.601 3.960 0.000 0.000 0.317 73 G C 0.883 175.844 174.900 0.103 0.000 1.210 73 G CA 1.732 46.850 45.100 0.030 0.000 0.972 73 G HN 2.329 nan 8.290 nan 0.000 0.567 74 T N -2.285 112.244 114.554 -0.041 0.000 3.040 74 T HA 0.453 4.803 4.350 0.000 0.000 0.266 74 T C -0.018 174.655 174.700 -0.046 0.000 1.005 74 T CA 0.925 63.069 62.100 0.075 0.000 0.906 74 T CB 0.631 69.533 68.868 0.056 0.000 1.082 74 T HN 0.470 nan 8.240 nan 0.000 0.531 75 D N 1.123 121.251 120.400 -0.453 0.000 2.505 75 D HA 0.456 5.096 4.640 0.000 0.000 0.250 75 D C -1.380 174.550 176.300 -0.617 0.000 1.164 75 D CA -0.287 53.509 54.000 -0.340 0.000 0.870 75 D CB 1.381 42.075 40.800 -0.176 0.000 1.160 75 D HN 0.229 nan 8.370 nan 0.000 0.549 76 F N 0.254 120.299 119.950 0.158 0.000 2.561 76 F HA 0.459 4.986 4.527 0.000 0.000 0.321 76 F C 0.655 176.684 175.800 0.381 0.000 1.065 76 F CA -0.580 57.581 58.000 0.268 0.000 0.934 76 F CB 2.345 41.515 39.000 0.284 0.000 1.215 76 F HN -0.120 nan 8.300 nan 0.000 0.471 77 T N 3.118 117.975 114.554 0.505 0.000 2.881 77 T HA 0.490 4.840 4.350 0.000 0.000 0.290 77 T C -1.638 173.010 174.700 -0.088 0.000 1.000 77 T CA -0.453 61.775 62.100 0.214 0.000 0.978 77 T CB 1.583 70.494 68.868 0.073 0.000 0.997 77 T HN 0.434 nan 8.240 nan 0.000 0.443 78 L N 3.508 124.380 121.223 -0.586 0.000 2.287 78 L HA 0.799 5.139 4.340 0.000 0.000 0.287 78 L C -0.176 176.413 176.870 -0.468 0.000 1.022 78 L CA -0.036 54.265 54.840 -0.898 0.000 0.814 78 L CB 1.374 42.461 42.059 -1.620 0.000 1.217 78 L HN 0.600 nan 8.230 nan 0.000 0.420 79 S N 5.976 121.486 115.700 -0.316 0.000 2.482 79 S HA 0.739 5.209 4.470 0.000 0.000 0.303 79 S C -0.691 173.744 174.600 -0.275 0.000 1.091 79 S CA -0.684 57.367 58.200 -0.248 0.000 1.057 79 S CB 0.799 63.901 63.200 -0.164 0.000 1.031 79 S HN 0.552 nan 8.310 nan 0.000 0.485 80 I N 4.944 125.320 120.570 -0.323 0.000 2.382 80 I HA 0.301 4.471 4.170 0.000 0.000 0.285 80 I C 0.654 176.582 176.117 -0.316 0.000 1.007 80 I CA -0.783 60.246 61.300 -0.451 0.000 1.142 80 I CB 1.590 39.266 38.000 -0.540 0.000 1.289 80 I HN 0.803 nan 8.210 nan 0.000 0.453 81 N N 2.972 121.508 118.700 -0.274 0.000 2.515 81 N HA -0.064 4.676 4.740 0.000 0.000 0.185 81 N C 0.232 175.649 175.510 -0.154 0.000 1.109 81 N CA 0.244 53.185 53.050 -0.181 0.000 0.903 81 N CB 0.444 38.850 38.487 -0.133 0.000 0.969 81 N HN 0.448 nan 8.380 nan 0.000 0.450 82 S N 0.044 115.635 115.700 -0.181 0.000 2.612 82 S HA 0.203 4.673 4.470 0.000 0.000 0.167 82 S C -1.142 173.369 174.600 -0.149 0.000 0.961 82 S CA -0.728 57.392 58.200 -0.133 0.000 1.085 82 S CB -0.528 62.610 63.200 -0.103 0.000 1.477 82 S HN 0.035 nan 8.310 nan 0.000 0.413 83 V N 4.475 124.303 119.914 -0.144 0.000 2.694 83 V HA 0.211 4.331 4.120 0.000 0.000 0.306 83 V C 0.490 176.537 176.094 -0.078 0.000 1.054 83 V CA 0.353 62.576 62.300 -0.128 0.000 1.161 83 V CB 0.417 32.178 31.823 -0.104 0.000 0.916 83 V HN 0.666 nan 8.190 nan 0.000 0.490 84 E N 2.459 122.626 120.200 -0.055 0.000 2.221 84 E HA 0.294 4.644 4.350 0.000 0.000 0.268 84 E C 1.171 177.770 176.600 -0.002 0.000 0.933 84 E CA -0.002 56.386 56.400 -0.021 0.000 0.809 84 E CB 1.660 31.360 29.700 0.000 0.000 1.190 84 E HN 0.820 nan 8.360 nan 0.000 0.406 85 T N -1.227 113.323 114.554 -0.006 0.000 2.822 85 T HA -0.234 4.116 4.350 0.000 0.000 0.270 85 T C 1.287 175.995 174.700 0.014 0.000 1.064 85 T CA 1.664 63.760 62.100 -0.007 0.000 1.131 85 T CB -0.173 68.681 68.868 -0.024 0.000 0.858 85 T HN 0.609 nan 8.240 nan 0.000 0.483 86 E N 1.648 121.867 120.200 0.031 0.000 2.204 86 E HA -0.174 4.176 4.350 0.000 0.000 0.194 86 E C 1.030 177.685 176.600 0.093 0.000 0.989 86 E CA 1.209 57.639 56.400 0.050 0.000 0.824 86 E CB -0.504 29.231 29.700 0.058 0.000 0.756 86 E HN 0.413 nan 8.360 nan 0.000 0.477 87 D N 1.697 122.173 120.400 0.126 0.000 2.392 87 D HA 0.001 4.641 4.640 0.000 0.000 0.228 87 D C 0.701 177.140 176.300 0.231 0.000 1.003 87 D CA 0.347 54.482 54.000 0.225 0.000 0.917 87 D CB -0.361 40.549 40.800 0.184 0.000 0.890 87 D HN 0.330 nan 8.370 nan 0.000 0.532 88 L N -1.278 120.019 121.223 0.124 0.000 2.360 88 L HA 0.593 4.933 4.340 0.000 0.000 0.276 88 L C -0.051 176.861 176.870 0.070 0.000 1.121 88 L CA -0.245 54.662 54.840 0.111 0.000 0.845 88 L CB 1.156 43.239 42.059 0.041 0.000 1.143 88 L HN -0.103 nan 8.230 nan 0.000 0.452 89 A N 2.794 125.661 122.820 0.080 0.000 2.428 89 A HA 0.681 5.001 4.320 0.000 0.000 0.304 89 A C -1.356 176.169 177.584 -0.100 0.000 1.085 89 A CA -0.386 51.600 52.037 -0.085 0.000 0.605 89 A CB 0.367 19.210 19.000 -0.262 0.000 1.393 89 A HN 0.616 nan 8.150 nan 0.000 0.541 90 V N 0.477 120.259 119.914 -0.219 0.000 2.472 90 V HA 0.579 4.699 4.120 0.000 0.000 0.290 90 V C -1.264 174.585 176.094 -0.408 0.000 1.037 90 V CA -0.214 61.954 62.300 -0.220 0.000 0.908 90 V CB 1.056 32.733 31.823 -0.243 0.000 0.985 90 V HN 0.662 nan 8.190 nan 0.000 0.454 91 Y N 3.892 124.088 120.300 -0.174 0.000 2.364 91 Y HA 0.714 5.264 4.550 0.000 0.000 0.340 91 Y C -0.389 175.496 175.900 -0.026 0.000 0.975 91 Y CA -0.636 57.484 58.100 0.032 0.000 1.089 91 Y CB 1.648 40.179 38.460 0.117 0.000 1.192 91 Y HN 0.494 nan 8.280 nan 0.000 0.454 92 F N 1.705 121.956 119.950 0.501 0.000 2.561 92 F HA 0.659 5.186 4.527 0.000 0.000 0.321 92 F C -0.149 175.930 175.800 0.465 0.000 1.065 92 F CA -1.253 57.006 58.000 0.432 0.000 0.934 92 F CB 1.344 40.532 39.000 0.314 0.000 1.215 92 F HN 0.528 nan 8.300 nan 0.000 0.471 93 c N 0.952 119.744 118.600 0.320 0.000 2.397 93 c HA 0.864 5.434 4.570 0.000 0.000 0.343 93 c C -0.730 173.336 174.090 -0.039 0.000 1.188 93 c CA -0.580 55.564 56.329 -0.308 0.000 1.992 93 c CB 1.342 43.258 42.510 -0.990 0.000 2.358 93 c HN 0.909 nan 8.230 nan 0.000 0.518 94 Q N 1.352 121.024 119.800 -0.214 0.000 2.340 94 Q HA 0.534 4.874 4.340 0.000 0.000 0.276 94 Q C -1.692 174.019 176.000 -0.481 0.000 1.048 94 Q CA -0.121 55.470 55.803 -0.353 0.000 0.832 94 Q CB 2.335 30.782 28.738 -0.483 0.000 1.373 94 Q HN 0.952 nan 8.270 nan 0.000 0.409 95 Q N 2.748 122.252 119.800 -0.493 0.000 2.337 95 Q HA 0.508 4.848 4.340 0.000 0.000 0.266 95 Q C -0.298 175.340 176.000 -0.603 0.000 1.023 95 Q CA -0.458 55.054 55.803 -0.486 0.000 0.829 95 Q CB 1.290 29.845 28.738 -0.306 0.000 1.306 95 Q HN 0.740 nan 8.270 nan 0.000 0.449 96 I N -1.543 118.557 120.570 -0.783 0.000 3.707 96 I HA 0.353 4.524 4.170 0.000 0.000 0.330 96 I C -0.228 175.451 176.117 -0.731 0.000 1.572 96 I CA -0.398 60.126 61.300 -1.295 0.000 1.104 96 I CB 0.791 37.618 38.000 -1.955 0.000 1.240 96 I HN 0.545 nan 8.210 nan 0.000 0.475 97 T N 0.298 114.674 114.554 -0.296 0.000 2.937 97 T HA 0.018 4.368 4.350 0.000 0.000 0.260 97 T C 0.329 175.042 174.700 0.021 0.000 1.051 97 T CA 1.151 63.192 62.100 -0.098 0.000 1.141 97 T CB -0.146 68.756 68.868 0.057 0.000 0.879 97 T HN 0.545 nan 8.240 nan 0.000 0.459 98 D N -0.894 119.552 120.400 0.078 0.000 2.433 98 D HA 0.290 4.930 4.640 0.000 0.000 0.236 98 D C -1.585 174.854 176.300 0.231 0.000 1.026 98 D CA -0.821 53.261 54.000 0.137 0.000 0.884 98 D CB 1.267 42.102 40.800 0.058 0.000 1.384 98 D HN 0.128 nan 8.370 nan 0.000 0.477 99 W N 5.202 126.525 121.300 0.038 0.000 2.390 99 W HA 0.406 5.066 4.660 0.000 0.000 0.312 99 W C -2.340 174.150 176.519 -0.049 0.000 1.123 99 W CA -1.808 55.505 57.345 -0.053 0.000 1.202 99 W CB 1.409 30.790 29.460 -0.131 0.000 1.251 99 W HN 0.338 nan 8.180 nan 0.000 0.511 100 P HA 0.182 nan 4.420 nan 0.000 0.277 100 P C -0.676 176.179 177.300 -0.742 0.000 1.240 100 P CA -0.198 61.883 63.100 -1.698 0.000 0.798 100 P CB 0.860 31.808 31.700 -1.255 0.000 0.979 101 F N 1.157 120.594 119.950 -0.855 0.000 2.578 101 F HA 0.165 4.692 4.527 0.000 0.000 0.376 101 F C 1.562 177.087 175.800 -0.457 0.000 1.085 101 F CA -0.003 57.707 58.000 -0.483 0.000 1.260 101 F CB -0.578 38.201 39.000 -0.368 0.000 1.095 101 F HN 0.251 nan 8.300 nan 0.000 0.573 102 T N 0.539 114.959 114.554 -0.224 0.000 2.907 102 T HA 0.763 5.113 4.350 0.000 0.000 0.292 102 T C -0.871 173.659 174.700 -0.283 0.000 1.043 102 T CA -0.795 61.187 62.100 -0.197 0.000 1.003 102 T CB 1.682 70.484 68.868 -0.109 0.000 1.084 102 T HN 0.140 nan 8.240 nan 0.000 0.483 103 F N 0.206 120.107 119.950 -0.081 0.000 2.507 103 F HA 0.700 5.227 4.527 0.000 0.000 0.327 103 F C 1.149 176.958 175.800 0.016 0.000 1.068 103 F CA -0.492 57.477 58.000 -0.052 0.000 0.965 103 F CB 1.830 40.761 39.000 -0.115 0.000 1.192 103 F HN 1.004 nan 8.300 nan 0.000 0.476 104 G N 0.005 108.991 108.800 0.310 0.000 2.537 104 G HA2 0.399 4.359 3.960 0.000 0.000 0.273 104 G HA3 0.399 4.359 3.960 0.000 0.000 0.273 104 G C 0.878 175.983 174.900 0.341 0.000 1.189 104 G CA -0.350 44.896 45.100 0.243 0.000 0.881 104 G HN 0.938 nan 8.290 nan 0.000 0.535 105 G N -1.123 107.816 108.800 0.231 0.000 2.776 105 G HA2 0.466 4.426 3.960 0.000 0.000 0.209 105 G HA3 0.466 4.426 3.960 0.000 0.000 0.209 105 G C 0.999 176.003 174.900 0.172 0.000 1.145 105 G CA 0.938 46.169 45.100 0.218 0.000 0.791 105 G HN 1.933 nan 8.290 nan 0.000 0.530 106 G N -1.793 107.044 108.800 0.061 0.000 2.719 106 G HA2 0.126 4.086 3.960 0.000 0.000 0.686 106 G HA3 0.126 4.086 3.960 0.000 0.000 0.686 106 G C -0.562 174.248 174.900 -0.149 0.000 1.201 106 G CA -0.363 44.495 45.100 -0.403 0.000 0.768 106 G HN 0.629 nan 8.290 nan 0.000 0.629 107 T N 1.959 116.438 114.554 -0.125 0.000 2.890 107 T HA 0.473 4.823 4.350 0.000 0.000 0.295 107 T C 0.192 174.913 174.700 0.035 0.000 0.993 107 T CA -0.614 61.492 62.100 0.010 0.000 0.979 107 T CB 1.502 70.422 68.868 0.088 0.000 0.967 107 T HN 0.703 nan 8.240 nan 0.000 0.441 108 K N 3.684 124.097 120.400 0.022 0.000 2.316 108 K HA 0.390 4.710 4.320 0.000 0.000 0.289 108 K C -0.579 176.073 176.600 0.086 0.000 1.070 108 K CA -0.710 55.605 56.287 0.048 0.000 0.928 108 K CB 0.341 32.856 32.500 0.025 0.000 1.039 108 K HN 0.351 nan 8.250 nan 0.000 0.480 109 L N 4.726 126.035 121.223 0.144 0.000 2.275 109 L HA 0.315 4.655 4.340 0.000 0.000 0.288 109 L C -0.849 176.085 176.870 0.106 0.000 1.046 109 L CA 0.337 55.251 54.840 0.124 0.000 0.805 109 L CB 1.040 43.211 42.059 0.185 0.000 1.193 109 L HN 0.647 nan 8.230 nan 0.000 0.426 110 E N 5.337 125.590 120.200 0.089 0.000 2.299 110 E HA 0.477 4.827 4.350 0.000 0.000 0.265 110 E C -1.024 175.632 176.600 0.093 0.000 0.911 110 E CA -1.001 55.461 56.400 0.105 0.000 0.789 110 E CB 2.567 32.359 29.700 0.153 0.000 1.246 110 E HN 0.423 nan 8.360 nan 0.000 0.427 111 I N 1.362 121.987 120.570 0.091 0.000 2.607 111 I HA 0.285 4.455 4.170 0.000 0.000 0.305 111 I C 0.086 176.269 176.117 0.110 0.000 0.995 111 I CA -0.685 60.652 61.300 0.061 0.000 1.148 111 I CB 1.540 39.540 38.000 0.000 0.000 1.323 111 I HN 0.296 nan 8.210 nan 0.000 0.461 112 K N 4.463 124.894 120.400 0.053 0.000 2.159 112 K HA 0.557 4.877 4.320 0.000 0.000 0.266 112 K C -0.357 176.144 176.600 -0.164 0.000 0.975 112 K CA -0.637 55.679 56.287 0.048 0.000 0.865 112 K CB 2.365 34.916 32.500 0.084 0.000 1.087 112 K HN 0.488 nan 8.250 nan 0.000 0.446 113 R N 0.973 121.184 120.500 -0.482 0.000 2.817 113 R HA 0.520 4.860 4.340 0.000 0.000 0.268 113 R C -1.208 174.824 176.300 -0.446 0.000 1.027 113 R CA -0.680 55.095 56.100 -0.542 0.000 0.928 113 R CB 1.744 31.566 30.300 -0.797 0.000 1.228 113 R HN 0.752 nan 8.270 nan 0.000 0.469 114 A N 1.525 124.213 122.820 -0.220 0.000 2.466 114 A HA 0.149 4.469 4.320 0.000 0.000 0.238 114 A C -0.555 177.045 177.584 0.028 0.000 1.074 114 A CA 0.005 52.010 52.037 -0.054 0.000 0.774 114 A CB 0.037 19.025 19.000 -0.020 0.000 1.015 114 A HN 0.690 nan 8.150 nan 0.000 0.498 115 D N -0.142 120.365 120.400 0.178 0.000 2.368 115 D HA 0.516 5.156 4.640 0.000 0.000 0.240 115 D C 0.071 176.537 176.300 0.277 0.000 1.169 115 D CA 1.510 55.711 54.000 0.335 0.000 0.906 115 D CB 0.939 41.890 40.800 0.252 0.000 1.187 115 D HN 0.828 nan 8.370 nan 0.000 0.435 116 A N 0.490 123.537 122.820 0.379 0.000 2.513 116 A HA 0.669 4.989 4.320 0.000 0.000 0.296 116 A C -0.800 176.966 177.584 0.304 0.000 1.052 116 A CA -0.622 51.588 52.037 0.287 0.000 0.714 116 A CB 1.240 20.384 19.000 0.239 0.000 1.279 116 A HN 0.548 nan 8.150 nan 0.000 0.397 117 A N 3.549 126.493 122.820 0.206 0.000 2.371 117 A HA 0.783 5.103 4.320 0.000 0.000 0.257 117 A C -2.255 175.378 177.584 0.083 0.000 1.089 117 A CA -1.325 50.793 52.037 0.134 0.000 0.794 117 A CB -0.190 18.875 19.000 0.108 0.000 1.029 117 A HN 0.601 nan 8.150 nan 0.000 0.488 118 P HA 0.238 nan 4.420 nan 0.000 0.278 118 P C -0.607 176.717 177.300 0.041 0.000 1.238 118 P CA -0.045 63.076 63.100 0.036 0.000 0.794 118 P CB 0.901 32.478 31.700 -0.205 0.000 0.955 119 T N 2.103 116.710 114.554 0.089 0.000 2.728 119 T HA 0.293 4.643 4.350 0.000 0.000 0.296 119 T C 0.286 175.031 174.700 0.074 0.000 0.940 119 T CA -0.260 61.882 62.100 0.069 0.000 1.013 119 T CB 0.276 69.192 68.868 0.081 0.000 0.912 119 T HN 0.104 nan 8.240 nan 0.000 0.484 120 V N 3.320 123.254 119.914 0.034 0.000 2.532 120 V HA 0.678 4.798 4.120 0.000 0.000 0.295 120 V C 0.095 176.199 176.094 0.016 0.000 1.041 120 V CA -0.647 61.667 62.300 0.022 0.000 0.926 120 V CB 1.900 33.696 31.823 -0.045 0.000 0.992 120 V HN 0.938 nan 8.190 nan 0.000 0.457 121 S N 3.990 119.708 115.700 0.031 0.000 2.572 121 S HA 0.614 5.084 4.470 0.000 0.000 0.274 121 S C -0.780 173.698 174.600 -0.204 0.000 1.150 121 S CA -0.358 57.784 58.200 -0.096 0.000 0.944 121 S CB 1.782 65.003 63.200 0.036 0.000 1.071 121 S HN 0.689 nan 8.310 nan 0.000 0.479 122 I N 2.773 123.126 120.570 -0.362 0.000 2.525 122 I HA 0.731 4.901 4.170 0.000 0.000 0.301 122 I C -1.831 173.913 176.117 -0.621 0.000 0.992 122 I CA -0.994 60.171 61.300 -0.226 0.000 1.162 122 I CB 0.935 38.958 38.000 0.039 0.000 1.332 122 I HN 0.583 nan 8.210 nan 0.000 0.458 123 F N 6.639 126.542 119.950 -0.079 0.000 2.561 123 F HA 0.533 5.060 4.527 0.000 0.000 0.313 123 F C -2.271 173.320 175.800 -0.348 0.000 1.126 123 F CA -1.897 55.979 58.000 -0.208 0.000 0.918 123 F CB 1.649 40.545 39.000 -0.173 0.000 1.199 123 F HN 0.257 nan 8.300 nan 0.000 0.444 124 P HA 0.277 nan 4.420 nan 0.000 0.276 124 P C -2.750 174.394 177.300 -0.259 0.000 1.252 124 P CA -1.708 61.026 63.100 -0.611 0.000 0.802 124 P CB 0.410 31.654 31.700 -0.760 0.000 1.035 125 P HA 0.015 nan 4.420 nan 0.000 0.265 125 P C 0.317 177.503 177.300 -0.191 0.000 1.193 125 P CA 0.402 63.330 63.100 -0.286 0.000 0.765 125 P CB 0.120 31.508 31.700 -0.521 0.000 0.823 126 S N 1.178 116.791 115.700 -0.144 0.000 2.584 126 S HA 0.065 4.535 4.470 0.000 0.000 0.270 126 S C 1.366 175.915 174.600 -0.086 0.000 1.346 126 S CA 0.085 58.227 58.200 -0.096 0.000 1.018 126 S CB 0.368 63.519 63.200 -0.082 0.000 0.899 126 S HN 0.462 nan 8.310 nan 0.000 0.542 127 S N 1.510 117.178 115.700 -0.053 0.000 2.368 127 S HA -0.175 4.295 4.470 0.000 0.000 0.225 127 S C 1.467 176.042 174.600 -0.041 0.000 1.030 127 S CA 1.229 59.407 58.200 -0.037 0.000 0.999 127 S CB -0.857 62.332 63.200 -0.017 0.000 0.844 127 S HN 0.826 nan 8.310 nan 0.000 0.459 128 E N 1.690 121.864 120.200 -0.042 0.000 2.070 128 E HA -0.233 4.117 4.350 0.000 0.000 0.197 128 E C 2.259 178.829 176.600 -0.050 0.000 1.004 128 E CA 1.563 57.939 56.400 -0.040 0.000 0.805 128 E CB -0.341 29.335 29.700 -0.039 0.000 0.744 128 E HN 0.771 nan 8.360 nan 0.000 0.451 129 Q N 0.396 120.154 119.800 -0.069 0.000 2.119 129 Q HA -0.140 4.200 4.340 0.000 0.000 0.201 129 Q C 2.095 178.044 176.000 -0.085 0.000 0.972 129 Q CA 1.037 56.790 55.803 -0.083 0.000 0.847 129 Q CB -0.053 28.619 28.738 -0.110 0.000 0.903 129 Q HN 0.319 nan 8.270 nan 0.000 0.433 130 L N 0.069 121.237 121.223 -0.092 0.000 2.141 130 L HA -0.152 4.188 4.340 0.000 0.000 0.209 130 L C 2.426 179.274 176.870 -0.037 0.000 1.094 130 L CA 1.332 56.126 54.840 -0.076 0.000 0.763 130 L CB -0.449 41.572 42.059 -0.065 0.000 0.908 130 L HN 0.304 nan 8.230 nan 0.000 0.437 131 T N -0.836 113.699 114.554 -0.031 0.000 2.720 131 T HA -0.170 4.180 4.350 0.000 0.000 0.268 131 T C 2.010 176.699 174.700 -0.019 0.000 1.037 131 T CA 1.810 63.899 62.100 -0.018 0.000 1.144 131 T CB -0.081 68.776 68.868 -0.018 0.000 0.864 131 T HN 0.326 nan 8.240 nan 0.000 0.444 132 S N -0.151 115.532 115.700 -0.028 0.000 2.474 132 S HA 0.205 4.675 4.470 0.000 0.000 0.235 132 S C 1.832 176.417 174.600 -0.025 0.000 0.997 132 S CA 0.878 59.062 58.200 -0.026 0.000 0.949 132 S CB -0.101 63.079 63.200 -0.032 0.000 0.766 132 S HN 0.776 nan 8.310 nan 0.000 0.517 133 G N 0.292 109.074 108.800 -0.029 0.000 2.192 133 G HA2 -0.038 3.922 3.960 0.000 0.000 0.193 133 G HA3 -0.038 3.922 3.960 0.000 0.000 0.193 133 G C 0.131 175.010 174.900 -0.034 0.000 0.999 133 G CA -0.387 44.699 45.100 -0.023 0.000 0.659 133 G HN 0.847 nan 8.290 nan 0.000 0.503 134 G N -0.842 107.922 108.800 -0.060 0.000 2.644 134 G HA2 0.878 4.838 3.960 0.000 0.000 0.307 134 G HA3 0.878 4.838 3.960 0.000 0.000 0.307 134 G C -0.429 174.385 174.900 -0.144 0.000 1.250 134 G CA -0.160 44.892 45.100 -0.080 0.000 0.996 134 G HN 1.632 nan 8.290 nan 0.000 0.489 135 A N 0.352 123.061 122.820 -0.186 0.000 2.679 135 A HA 0.672 4.992 4.320 0.000 0.000 0.288 135 A C -0.332 177.067 177.584 -0.308 0.000 1.160 135 A CA -0.420 51.410 52.037 -0.345 0.000 0.763 135 A CB 0.915 19.594 19.000 -0.535 0.000 1.270 135 A HN 0.679 nan 8.150 nan 0.000 0.417 136 S N 0.921 116.458 115.700 -0.271 0.000 2.462 136 S HA 0.581 5.051 4.470 0.000 0.000 0.294 136 S C -0.057 174.400 174.600 -0.239 0.000 1.144 136 S CA -0.493 57.565 58.200 -0.235 0.000 1.088 136 S CB 1.465 64.559 63.200 -0.176 0.000 1.009 136 S HN 0.608 nan 8.310 nan 0.000 0.484 137 V N 4.050 123.818 119.914 -0.242 0.000 2.398 137 V HA 0.479 4.599 4.120 0.000 0.000 0.286 137 V C -0.177 175.873 176.094 -0.072 0.000 1.026 137 V CA -0.625 61.614 62.300 -0.102 0.000 0.868 137 V CB 1.392 33.219 31.823 0.006 0.000 0.982 137 V HN 0.662 nan 8.190 nan 0.000 0.443 138 V N 3.628 123.591 119.914 0.082 0.000 2.581 138 V HA 0.528 4.648 4.120 0.000 0.000 0.303 138 V C -0.332 175.883 176.094 0.201 0.000 1.041 138 V CA -0.487 61.851 62.300 0.064 0.000 0.907 138 V CB 1.945 33.638 31.823 -0.218 0.000 0.994 138 V HN 0.992 nan 8.190 nan 0.000 0.442 139 c N 5.487 124.179 118.600 0.154 0.000 2.446 139 c HA 0.709 5.279 4.570 0.000 0.000 0.329 139 c C -1.006 173.083 174.090 -0.001 0.000 1.166 139 c CA -0.667 55.698 56.329 0.060 0.000 1.341 139 c CB 0.099 42.605 42.510 -0.007 0.000 1.970 139 c HN 0.670 nan 8.230 nan 0.000 0.452 140 F N 5.727 125.798 119.950 0.202 0.000 2.420 140 F HA 0.651 5.178 4.527 0.000 0.000 0.342 140 F C 0.013 175.861 175.800 0.081 0.000 1.113 140 F CA -0.975 57.110 58.000 0.142 0.000 1.059 140 F CB 1.309 40.427 39.000 0.196 0.000 1.128 140 F HN 0.277 nan 8.300 nan 0.000 0.475 141 L N 4.330 125.711 121.223 0.262 0.000 2.356 141 L HA 0.349 4.689 4.340 0.000 0.000 0.264 141 L C -0.340 176.725 176.870 0.325 0.000 1.029 141 L CA -0.118 54.823 54.840 0.168 0.000 0.897 141 L CB 0.358 42.410 42.059 -0.011 0.000 1.256 141 L HN 0.514 nan 8.230 nan 0.000 0.444 142 N N 2.416 121.270 118.700 0.256 0.000 2.509 142 N HA 0.311 5.051 4.740 0.000 0.000 0.287 142 N C -0.290 175.359 175.510 0.231 0.000 1.121 142 N CA -0.775 52.403 53.050 0.213 0.000 0.977 142 N CB 0.590 39.139 38.487 0.103 0.000 1.167 142 N HN 0.450 nan 8.380 nan 0.000 0.476 143 N N 1.008 119.778 118.700 0.117 0.000 2.714 143 N HA -0.187 4.553 4.740 0.000 0.000 0.253 143 N C -1.080 174.531 175.510 0.168 0.000 1.024 143 N CA 0.928 54.022 53.050 0.072 0.000 0.726 143 N CB -1.231 37.294 38.487 0.063 0.000 0.908 143 N HN 0.400 nan 8.380 nan 0.000 0.542 144 F N -1.146 118.861 119.950 0.095 0.000 2.535 144 F HA 0.849 5.376 4.527 0.000 0.000 0.367 144 F C -0.175 175.799 175.800 0.290 0.000 1.096 144 F CA -1.305 56.739 58.000 0.072 0.000 1.088 144 F CB 0.905 39.778 39.000 -0.211 0.000 1.387 144 F HN 0.024 nan 8.300 nan 0.000 0.494 145 Y N 0.573 121.157 120.300 0.473 0.000 2.380 145 Y HA 0.328 4.879 4.550 0.000 0.000 0.320 145 Y C -3.065 173.174 175.900 0.565 0.000 1.272 145 Y CA -1.961 56.413 58.100 0.457 0.000 1.165 145 Y CB 1.586 40.222 38.460 0.292 0.000 1.319 145 Y HN 0.526 nan 8.280 nan 0.000 0.443 146 P HA 0.100 nan 4.420 nan 0.000 0.274 146 P C -0.290 176.988 177.300 -0.035 0.000 1.260 146 P CA -0.044 62.705 63.100 -0.585 0.000 0.793 146 P CB 1.021 32.471 31.700 -0.417 0.000 1.048 147 K N -0.412 119.731 120.400 -0.428 0.000 2.280 147 K HA -0.038 4.282 4.320 0.000 0.000 0.202 147 K C 0.105 176.758 176.600 0.089 0.000 1.047 147 K CA 0.891 56.950 56.287 -0.379 0.000 0.942 147 K CB -0.417 31.461 32.500 -1.037 0.000 0.739 147 K HN 0.311 nan 8.250 nan 0.000 0.457 148 D N 1.615 122.032 120.400 0.028 0.000 2.390 148 D HA 0.235 4.875 4.640 0.000 0.000 0.249 148 D C -0.168 176.255 176.300 0.204 0.000 1.144 148 D CA 0.367 54.407 54.000 0.067 0.000 0.880 148 D CB 1.305 42.086 40.800 -0.032 0.000 1.182 148 D HN 0.247 nan 8.370 nan 0.000 0.451 149 I N 1.150 121.839 120.570 0.197 0.000 2.897 149 I HA 0.175 4.345 4.170 0.000 0.000 0.299 149 I C -1.953 174.241 176.117 0.129 0.000 1.527 149 I CA -0.695 60.690 61.300 0.141 0.000 0.979 149 I CB 2.561 40.533 38.000 -0.047 0.000 1.360 149 I HN 0.251 nan 8.210 nan 0.000 0.495 150 N N 4.130 122.861 118.700 0.051 0.000 2.258 150 N HA 0.743 5.483 4.740 0.000 0.000 0.299 150 N C -2.116 173.388 175.510 -0.011 0.000 1.047 150 N CA -0.367 52.714 53.050 0.052 0.000 0.814 150 N CB 2.338 40.844 38.487 0.033 0.000 1.413 150 N HN 0.317 nan 8.380 nan 0.000 0.478 151 V N 2.639 122.553 119.914 -0.000 0.000 2.680 151 V HA 0.589 4.709 4.120 0.000 0.000 0.309 151 V C -0.652 175.403 176.094 -0.066 0.000 1.052 151 V CA -0.753 61.493 62.300 -0.090 0.000 0.908 151 V CB 1.888 33.646 31.823 -0.108 0.000 1.001 151 V HN 0.628 nan 8.190 nan 0.000 0.431 152 K N 2.854 123.154 120.400 -0.167 0.000 2.482 152 K HA 0.432 4.752 4.320 0.000 0.000 0.251 152 K C -1.693 174.781 176.600 -0.210 0.000 0.936 152 K CA -0.376 55.861 56.287 -0.084 0.000 0.791 152 K CB 2.658 35.129 32.500 -0.047 0.000 1.213 152 K HN 0.612 nan 8.250 nan 0.000 0.428 153 W N 1.966 123.269 121.300 0.004 0.000 2.512 153 W HA 0.419 5.079 4.660 0.000 0.000 0.335 153 W C 0.232 176.739 176.519 -0.020 0.000 1.088 153 W CA -0.468 56.882 57.345 0.008 0.000 1.236 153 W CB 1.320 30.801 29.460 0.034 0.000 1.307 153 W HN 0.101 nan 8.180 nan 0.000 0.567 154 K N 4.092 124.598 120.400 0.176 0.000 2.535 154 K HA 0.374 4.694 4.320 0.000 0.000 0.250 154 K C -1.258 175.307 176.600 -0.060 0.000 0.948 154 K CA -0.876 55.429 56.287 0.030 0.000 0.796 154 K CB 2.111 34.590 32.500 -0.035 0.000 1.216 154 K HN 0.239 nan 8.250 nan 0.000 0.432 155 I N 2.780 123.263 120.570 -0.145 0.000 2.307 155 I HA 0.125 4.295 4.170 0.000 0.000 0.289 155 I C -0.313 175.602 176.117 -0.336 0.000 1.021 155 I CA -0.260 60.826 61.300 -0.357 0.000 1.224 155 I CB 0.445 38.191 38.000 -0.423 0.000 1.376 155 I HN 0.685 nan 8.210 nan 0.000 0.470 156 D N 5.698 125.893 120.400 -0.342 0.000 2.689 156 D HA -0.166 4.474 4.640 0.000 0.000 0.237 156 D C 1.384 177.594 176.300 -0.150 0.000 1.148 156 D CA 1.608 55.476 54.000 -0.219 0.000 0.656 156 D CB -0.963 39.741 40.800 -0.160 0.000 1.050 156 D HN 1.100 nan 8.370 nan 0.000 0.426 157 G N -1.398 107.316 108.800 -0.142 0.000 2.377 157 G HA2 -0.368 3.592 3.960 0.000 0.000 0.250 157 G HA3 -0.368 3.592 3.960 0.000 0.000 0.250 157 G C 0.575 175.425 174.900 -0.084 0.000 1.039 157 G CA 0.539 45.581 45.100 -0.098 0.000 0.625 157 G HN 0.696 nan 8.290 nan 0.000 0.526 158 S N 1.385 117.024 115.700 -0.100 0.000 2.510 158 S HA 0.408 4.878 4.470 0.000 0.000 0.279 158 S C 0.301 174.863 174.600 -0.062 0.000 1.284 158 S CA -0.161 57.991 58.200 -0.080 0.000 1.059 158 S CB 1.570 64.712 63.200 -0.096 0.000 0.901 158 S HN 0.530 nan 8.310 nan 0.000 0.491 159 E N 2.001 122.183 120.200 -0.031 0.000 2.376 159 E HA 0.113 4.463 4.350 0.000 0.000 0.266 159 E C -0.051 176.559 176.600 0.016 0.000 1.009 159 E CA -0.277 56.123 56.400 0.001 0.000 0.902 159 E CB 0.476 30.180 29.700 0.006 0.000 0.972 159 E HN 0.303 nan 8.360 nan 0.000 0.439 160 R N 3.187 123.723 120.500 0.060 0.000 2.494 160 R HA 0.146 4.486 4.340 0.000 0.000 0.305 160 R C 0.122 176.484 176.300 0.103 0.000 0.959 160 R CA -0.091 56.048 56.100 0.067 0.000 0.864 160 R CB 1.181 31.525 30.300 0.073 0.000 1.159 160 R HN 0.650 nan 8.270 nan 0.000 0.446 161 Q N 1.761 121.602 119.800 0.069 0.000 2.431 161 Q HA 0.283 4.623 4.340 0.000 0.000 0.244 161 Q C -0.428 175.605 176.000 0.055 0.000 0.880 161 Q CA 0.105 55.954 55.803 0.077 0.000 0.954 161 Q CB 0.652 29.427 28.738 0.061 0.000 1.105 161 Q HN 0.638 nan 8.270 nan 0.000 0.558 162 N N -0.596 118.123 118.700 0.031 0.000 2.472 162 N HA 0.318 5.058 4.740 0.000 0.000 0.277 162 N C -0.074 175.429 175.510 -0.011 0.000 1.081 162 N CA 0.525 53.584 53.050 0.015 0.000 0.973 162 N CB 1.235 39.731 38.487 0.015 0.000 1.105 162 N HN 0.332 nan 8.380 nan 0.000 0.470 163 G N 0.544 109.331 108.800 -0.022 0.000 2.148 163 G HA2 -0.218 3.742 3.960 0.000 0.000 0.203 163 G HA3 -0.218 3.742 3.960 0.000 0.000 0.203 163 G C -0.272 174.565 174.900 -0.104 0.000 0.993 163 G CA -0.501 44.565 45.100 -0.057 0.000 0.661 163 G HN 0.436 nan 8.290 nan 0.000 0.518 164 V N 1.561 121.435 119.914 -0.067 0.000 2.481 164 V HA 0.720 4.840 4.120 0.000 0.000 0.286 164 V C 0.545 176.640 176.094 0.003 0.000 1.042 164 V CA -0.569 61.687 62.300 -0.073 0.000 0.928 164 V CB 1.779 33.616 31.823 0.024 0.000 0.986 164 V HN 0.280 nan 8.190 nan 0.000 0.462 165 L N 4.900 126.122 121.223 -0.002 0.000 2.349 165 L HA 0.552 4.892 4.340 0.000 0.000 0.278 165 L C -0.456 176.455 176.870 0.068 0.000 0.996 165 L CA -0.335 54.531 54.840 0.043 0.000 0.825 165 L CB 1.849 43.918 42.059 0.017 0.000 1.243 165 L HN 0.692 nan 8.230 nan 0.000 0.412 166 N N 1.217 119.985 118.700 0.115 0.000 2.335 166 N HA 0.604 5.344 4.740 0.000 0.000 0.304 166 N C -1.129 174.442 175.510 0.102 0.000 1.135 166 N CA -0.512 52.565 53.050 0.045 0.000 0.817 166 N CB 2.264 40.778 38.487 0.044 0.000 1.294 166 N HN 0.357 nan 8.380 nan 0.000 0.497 167 S N 0.874 116.537 115.700 -0.062 0.000 2.614 167 S HA 0.384 4.854 4.470 0.000 0.000 0.275 167 S C -1.794 172.834 174.600 0.046 0.000 1.161 167 S CA -0.669 57.614 58.200 0.138 0.000 0.969 167 S CB 0.613 63.888 63.200 0.125 0.000 1.059 167 S HN 0.474 nan 8.310 nan 0.000 0.482 168 W N 2.798 124.176 121.300 0.129 0.000 2.469 168 W HA 0.343 5.003 4.660 0.000 0.000 0.320 168 W C 0.642 177.231 176.519 0.117 0.000 1.086 168 W CA -0.681 56.747 57.345 0.139 0.000 1.211 168 W CB 2.002 31.540 29.460 0.129 0.000 1.298 168 W HN 0.479 nan 8.180 nan 0.000 0.525 169 T N 2.198 116.932 114.554 0.301 0.000 2.849 169 T HA 0.070 4.420 4.350 0.000 0.000 0.284 169 T C -0.334 174.493 174.700 0.212 0.000 1.004 169 T CA -0.132 62.081 62.100 0.189 0.000 1.021 169 T CB 0.627 69.552 68.868 0.094 0.000 1.013 169 T HN 0.180 nan 8.240 nan 0.000 0.527 170 D N 1.306 121.771 120.400 0.107 0.000 2.329 170 D HA 0.190 4.830 4.640 0.000 0.000 0.246 170 D C 0.146 176.405 176.300 -0.068 0.000 1.111 170 D CA -0.164 53.873 54.000 0.061 0.000 0.941 170 D CB 0.615 41.406 40.800 -0.016 0.000 1.169 170 D HN 0.407 nan 8.370 nan 0.000 0.441 171 Q N 1.154 120.821 119.800 -0.222 0.000 2.330 171 Q HA -0.046 4.294 4.340 0.000 0.000 0.279 171 Q C -0.384 175.435 176.000 -0.301 0.000 1.024 171 Q CA 0.062 55.514 55.803 -0.585 0.000 0.900 171 Q CB 0.588 28.897 28.738 -0.715 0.000 1.221 171 Q HN 0.369 nan 8.270 nan 0.000 0.396 172 D N 1.686 121.915 120.400 -0.285 0.000 2.383 172 D HA -0.037 4.603 4.640 0.000 0.000 0.252 172 D C 0.765 176.990 176.300 -0.125 0.000 1.166 172 D CA 0.291 54.196 54.000 -0.159 0.000 0.879 172 D CB 1.062 41.782 40.800 -0.133 0.000 1.164 172 D HN 0.736 nan 8.370 nan 0.000 0.462 173 S N 4.137 119.788 115.700 -0.082 0.000 2.406 173 S HA -0.104 4.366 4.470 0.000 0.000 0.228 173 S C 1.534 176.106 174.600 -0.047 0.000 1.020 173 S CA 0.459 58.626 58.200 -0.056 0.000 0.965 173 S CB 0.212 63.392 63.200 -0.033 0.000 0.798 173 S HN 0.349 nan 8.310 nan 0.000 0.488 174 K N 2.054 122.426 120.400 -0.046 0.000 2.031 174 K HA -0.001 4.319 4.320 0.000 0.000 0.205 174 K C 1.049 177.621 176.600 -0.047 0.000 1.049 174 K CA 1.740 58.005 56.287 -0.038 0.000 0.939 174 K CB -0.475 32.007 32.500 -0.029 0.000 0.717 174 K HN 0.776 nan 8.250 nan 0.000 0.438 175 D N -2.067 118.296 120.400 -0.061 0.000 2.513 175 D HA 0.103 4.743 4.640 0.000 0.000 0.222 175 D C -0.293 175.949 176.300 -0.097 0.000 1.210 175 D CA -0.103 53.857 54.000 -0.066 0.000 0.825 175 D CB 0.409 41.181 40.800 -0.047 0.000 1.037 175 D HN -0.146 nan 8.370 nan 0.000 0.506 176 S N -0.772 114.856 115.700 -0.120 0.000 3.445 176 S HA -0.210 4.260 4.470 0.000 0.000 0.319 176 S C 0.691 175.186 174.600 -0.176 0.000 1.209 176 S CA 1.220 59.323 58.200 -0.161 0.000 0.934 176 S CB -2.651 60.453 63.200 -0.159 0.000 0.999 176 S HN 0.836 nan 8.310 nan 0.000 0.582 177 T N -1.445 113.012 114.554 -0.161 0.000 2.897 177 T HA 0.734 5.084 4.350 0.000 0.000 0.278 177 T C -0.243 174.258 174.700 -0.331 0.000 0.981 177 T CA -0.600 61.441 62.100 -0.098 0.000 0.973 177 T CB 0.925 69.776 68.868 -0.028 0.000 1.092 177 T HN 0.179 nan 8.240 nan 0.000 0.543 178 Y N -0.889 119.242 120.300 -0.283 0.000 2.562 178 Y HA 0.663 5.213 4.550 0.000 0.000 0.343 178 Y C 0.431 175.911 175.900 -0.700 0.000 1.025 178 Y CA -0.817 57.017 58.100 -0.443 0.000 1.082 178 Y CB 2.687 40.834 38.460 -0.523 0.000 1.264 178 Y HN 0.770 nan 8.280 nan 0.000 0.478 179 S N 2.192 117.773 115.700 -0.197 0.000 2.564 179 S HA 0.759 5.229 4.470 0.000 0.000 0.274 179 S C -1.215 173.430 174.600 0.074 0.000 1.124 179 S CA -0.903 57.259 58.200 -0.064 0.000 0.869 179 S CB 1.881 65.074 63.200 -0.011 0.000 1.105 179 S HN 0.646 nan 8.310 nan 0.000 0.472 180 M N 0.930 120.625 119.600 0.158 0.000 2.575 180 M HA 0.832 5.312 4.480 0.000 0.000 0.284 180 M C -1.395 174.912 176.300 0.011 0.000 1.253 180 M CA -0.340 54.894 55.300 -0.110 0.000 0.861 180 M CB 2.225 34.545 32.600 -0.466 0.000 1.733 180 M HN 0.505 nan 8.290 nan 0.000 0.462 181 S N 1.158 116.819 115.700 -0.064 0.000 2.547 181 S HA 0.768 5.238 4.470 0.000 0.000 0.281 181 S C -1.721 172.885 174.600 0.009 0.000 1.118 181 S CA -0.473 57.807 58.200 0.133 0.000 0.947 181 S CB 1.939 65.291 63.200 0.253 0.000 1.053 181 S HN 0.883 nan 8.310 nan 0.000 0.482 182 S N 2.607 118.371 115.700 0.107 0.000 2.557 182 S HA 0.769 5.239 4.470 0.000 0.000 0.291 182 S C -1.302 173.471 174.600 0.288 0.000 1.116 182 S CA -0.329 58.000 58.200 0.216 0.000 0.992 182 S CB 1.484 64.893 63.200 0.349 0.000 1.028 182 S HN 0.746 nan 8.310 nan 0.000 0.484 183 T N 4.570 119.170 114.554 0.077 0.000 2.879 183 T HA 0.465 4.815 4.350 0.000 0.000 0.290 183 T C -1.260 173.182 174.700 -0.431 0.000 0.993 183 T CA -0.435 61.571 62.100 -0.157 0.000 0.975 183 T CB 1.235 70.039 68.868 -0.107 0.000 0.981 183 T HN 0.535 nan 8.240 nan 0.000 0.439 184 L N 4.498 125.225 121.223 -0.827 0.000 2.280 184 L HA 0.618 4.958 4.340 0.000 0.000 0.287 184 L C 0.078 176.699 176.870 -0.414 0.000 1.023 184 L CA -0.075 54.306 54.840 -0.765 0.000 0.819 184 L CB 0.833 42.189 42.059 -1.172 0.000 1.212 184 L HN 0.758 nan 8.230 nan 0.000 0.420 185 T N 4.289 118.690 114.554 -0.255 0.000 2.758 185 T HA 0.720 5.070 4.350 0.000 0.000 0.285 185 T C -0.123 174.512 174.700 -0.109 0.000 0.981 185 T CA -0.631 61.367 62.100 -0.170 0.000 0.965 185 T CB 0.731 69.523 68.868 -0.126 0.000 0.927 185 T HN 0.494 nan 8.240 nan 0.000 0.448 186 L N 2.048 123.217 121.223 -0.090 0.000 2.283 186 L HA 0.688 5.028 4.340 0.000 0.000 0.259 186 L C 0.798 177.657 176.870 -0.018 0.000 1.027 186 L CA -1.443 53.386 54.840 -0.018 0.000 0.828 186 L CB 2.089 44.185 42.059 0.062 0.000 1.380 186 L HN 0.768 nan 8.230 nan 0.000 0.425 187 T N -3.189 111.378 114.554 0.023 0.000 2.882 187 T HA 0.127 4.477 4.350 0.000 0.000 0.287 187 T C 0.797 175.524 174.700 0.046 0.000 1.014 187 T CA -0.666 61.446 62.100 0.019 0.000 1.049 187 T CB 1.496 70.382 68.868 0.030 0.000 1.001 187 T HN 0.641 nan 8.240 nan 0.000 0.525 188 K N 0.444 120.863 120.400 0.031 0.000 2.097 188 K HA -0.209 4.111 4.320 0.000 0.000 0.206 188 K C 1.696 178.369 176.600 0.121 0.000 1.049 188 K CA 2.068 58.395 56.287 0.066 0.000 0.933 188 K CB -0.434 32.086 32.500 0.034 0.000 0.717 188 K HN 0.850 nan 8.250 nan 0.000 0.442 189 D N 0.228 120.676 120.400 0.079 0.000 2.144 189 D HA -0.181 4.459 4.640 0.000 0.000 0.200 189 D C 1.864 178.208 176.300 0.074 0.000 0.978 189 D CA 1.201 55.239 54.000 0.063 0.000 0.833 189 D CB 0.138 40.961 40.800 0.039 0.000 0.961 189 D HN 0.197 nan 8.370 nan 0.000 0.470 190 E N -1.043 119.223 120.200 0.110 0.000 2.107 190 E HA -0.180 4.170 4.350 0.000 0.000 0.191 190 E C 1.749 178.495 176.600 0.243 0.000 0.982 190 E CA 0.815 57.305 56.400 0.150 0.000 0.809 190 E CB -0.557 29.237 29.700 0.156 0.000 0.756 190 E HN 0.520 nan 8.360 nan 0.000 0.459 191 Y N 1.459 121.832 120.300 0.122 0.000 2.181 191 Y HA -0.090 4.460 4.550 0.000 0.000 0.288 191 Y C 1.527 177.530 175.900 0.172 0.000 1.146 191 Y CA 2.026 60.226 58.100 0.168 0.000 1.164 191 Y CB -0.041 38.426 38.460 0.012 0.000 0.982 191 Y HN 0.084 nan 8.280 nan 0.000 0.515 192 E N -0.112 120.120 120.200 0.054 0.000 2.472 192 E HA -0.111 4.239 4.350 0.000 0.000 0.200 192 E C 1.626 178.137 176.600 -0.147 0.000 1.046 192 E CA 0.297 56.655 56.400 -0.070 0.000 0.871 192 E CB -0.046 29.665 29.700 0.017 0.000 0.806 192 E HN 0.511 nan 8.360 nan 0.000 0.533 193 R N 0.196 120.544 120.500 -0.253 0.000 2.317 193 R HA 0.103 4.443 4.340 0.000 0.000 0.208 193 R C 0.218 176.001 176.300 -0.862 0.000 0.914 193 R CA 0.321 56.102 56.100 -0.533 0.000 1.060 193 R CB 0.278 30.196 30.300 -0.638 0.000 1.015 193 R HN 0.157 nan 8.270 nan 0.000 0.498 194 H N -2.353 116.685 119.070 -0.053 0.000 2.990 194 H HA 0.162 4.718 4.556 0.000 0.000 0.343 194 H C -0.222 175.010 175.328 -0.160 0.000 1.270 194 H CA -0.790 55.179 56.048 -0.131 0.000 1.118 194 H CB 1.536 31.178 29.762 -0.200 0.000 1.861 194 H HN -0.171 nan 8.280 nan 0.000 0.544 195 N N -0.479 118.148 118.700 -0.122 0.000 2.529 195 N HA -0.059 4.681 4.740 0.000 0.000 0.231 195 N C -0.156 175.202 175.510 -0.254 0.000 1.072 195 N CA 0.255 53.236 53.050 -0.115 0.000 0.854 195 N CB 0.805 39.248 38.487 -0.074 0.000 1.465 195 N HN 0.325 nan 8.380 nan 0.000 0.452 196 S N 0.073 115.517 115.700 -0.427 0.000 2.430 196 S HA 0.315 4.785 4.470 0.000 0.000 0.289 196 S C -1.484 172.610 174.600 -0.844 0.000 1.143 196 S CA -0.455 57.457 58.200 -0.480 0.000 1.067 196 S CB -0.265 62.761 63.200 -0.290 0.000 0.964 196 S HN 0.228 nan 8.310 nan 0.000 0.485 197 Y N 3.099 123.098 120.300 -0.502 0.000 2.328 197 Y HA 0.420 4.971 4.550 0.000 0.000 0.333 197 Y C 0.677 176.443 175.900 -0.224 0.000 0.958 197 Y CA -0.606 57.259 58.100 -0.392 0.000 1.167 197 Y CB 2.057 40.105 38.460 -0.687 0.000 1.151 197 Y HN 0.483 nan 8.280 nan 0.000 0.470 198 T N 2.850 117.419 114.554 0.025 0.000 2.876 198 T HA 0.396 4.746 4.350 0.000 0.000 0.289 198 T C -1.341 173.259 174.700 -0.166 0.000 1.014 198 T CA -0.576 61.498 62.100 -0.044 0.000 0.986 198 T CB 1.251 70.062 68.868 -0.095 0.000 1.021 198 T HN 0.720 nan 8.240 nan 0.000 0.458 199 c N 3.908 122.310 118.600 -0.330 0.000 2.340 199 c HA 0.644 5.214 4.570 0.000 0.000 0.323 199 c C -0.710 173.147 174.090 -0.388 0.000 1.260 199 c CA -0.431 55.497 56.329 -0.668 0.000 1.464 199 c CB -0.419 41.611 42.510 -0.800 0.000 2.156 199 c HN 0.955 nan 8.230 nan 0.000 0.476 200 E N 3.883 123.865 120.200 -0.363 0.000 2.199 200 E HA 0.613 4.964 4.350 0.000 0.000 0.265 200 E C -0.757 175.722 176.600 -0.202 0.000 0.882 200 E CA -0.325 55.941 56.400 -0.223 0.000 0.759 200 E CB 1.987 31.593 29.700 -0.157 0.000 1.148 200 E HN 0.828 nan 8.360 nan 0.000 0.412 201 A N 2.661 125.383 122.820 -0.164 0.000 2.288 201 A HA 0.521 4.841 4.320 0.000 0.000 0.320 201 A C -0.353 177.176 177.584 -0.091 0.000 1.217 201 A CA -0.541 51.407 52.037 -0.148 0.000 0.840 201 A CB 0.992 19.882 19.000 -0.184 0.000 1.179 201 A HN 0.476 nan 8.150 nan 0.000 0.504 202 T N 3.438 117.954 114.554 -0.063 0.000 2.772 202 T HA 0.493 4.843 4.350 0.000 0.000 0.288 202 T C -0.603 174.111 174.700 0.024 0.000 0.994 202 T CA -0.029 62.056 62.100 -0.024 0.000 0.951 202 T CB 0.079 68.932 68.868 -0.026 0.000 0.933 202 T HN 0.719 nan 8.240 nan 0.000 0.447 203 H N 1.763 120.778 119.070 -0.092 0.000 2.961 203 H HA 0.316 4.872 4.556 0.000 0.000 0.371 203 H C 0.872 176.176 175.328 -0.040 0.000 1.190 203 H CA -0.728 55.267 56.048 -0.088 0.000 1.138 203 H CB 1.933 31.608 29.762 -0.145 0.000 1.816 203 H HN 0.546 nan 8.280 nan 0.000 0.551 204 K N 0.723 120.753 120.400 -0.616 0.000 2.144 204 K HA -0.164 4.156 4.320 0.000 0.000 0.209 204 K C 1.320 177.818 176.600 -0.170 0.000 1.047 204 K CA 2.415 58.478 56.287 -0.372 0.000 0.927 204 K CB -0.173 32.063 32.500 -0.440 0.000 0.716 204 K HN 0.656 nan 8.250 nan 0.000 0.454 205 T N -1.966 112.541 114.554 -0.078 0.000 3.228 205 T HA 0.021 4.371 4.350 0.000 0.000 0.261 205 T C 0.476 175.209 174.700 0.055 0.000 1.171 205 T CA 0.328 62.478 62.100 0.083 0.000 1.056 205 T CB -0.037 68.977 68.868 0.243 0.000 0.938 205 T HN 0.109 nan 8.240 nan 0.000 0.539 206 S N -1.010 114.701 115.700 0.019 0.000 2.580 206 S HA 0.387 4.857 4.470 0.000 0.000 0.281 206 S C 0.660 175.256 174.600 -0.007 0.000 1.129 206 S CA -0.277 57.930 58.200 0.012 0.000 0.862 206 S CB 1.056 64.269 63.200 0.022 0.000 1.090 206 S HN 0.254 nan 8.310 nan 0.000 0.451 207 T N 1.294 115.842 114.554 -0.009 0.000 3.009 207 T HA 0.150 4.500 4.350 0.000 0.000 0.258 207 T C 0.939 175.630 174.700 -0.015 0.000 1.063 207 T CA 0.750 62.841 62.100 -0.014 0.000 1.139 207 T CB -0.329 68.532 68.868 -0.012 0.000 0.890 207 T HN 0.785 nan 8.240 nan 0.000 0.471 208 S N 2.738 118.431 115.700 -0.012 0.000 2.578 208 S HA 0.586 5.056 4.470 0.000 0.000 0.283 208 S C -2.796 171.793 174.600 -0.019 0.000 1.195 208 S CA -1.628 56.562 58.200 -0.017 0.000 1.050 208 S CB 1.401 64.593 63.200 -0.015 0.000 1.012 208 S HN 0.119 nan 8.310 nan 0.000 0.511 209 P HA 0.466 nan 4.420 nan 0.000 0.279 209 P C -0.999 176.274 177.300 -0.045 0.000 1.252 209 P CA -0.743 62.333 63.100 -0.040 0.000 0.811 209 P CB 0.540 32.208 31.700 -0.053 0.000 1.035 210 I N 1.006 121.542 120.570 -0.056 0.000 2.371 210 I HA 0.159 4.329 4.170 0.000 0.000 0.290 210 I C 0.241 176.310 176.117 -0.081 0.000 1.028 210 I CA -0.301 60.963 61.300 -0.059 0.000 1.345 210 I CB 0.976 38.939 38.000 -0.062 0.000 1.407 210 I HN 0.014 nan 8.210 nan 0.000 0.501 211 V N 6.436 126.308 119.914 -0.070 0.000 2.448 211 V HA 0.496 4.616 4.120 0.000 0.000 0.295 211 V C -0.097 175.953 176.094 -0.073 0.000 1.025 211 V CA -0.764 61.486 62.300 -0.083 0.000 0.859 211 V CB 1.654 33.436 31.823 -0.068 0.000 0.988 211 V HN 0.498 nan 8.190 nan 0.000 0.431 212 K N 2.379 122.724 120.400 -0.091 0.000 2.345 212 K HA 0.813 5.133 4.320 0.000 0.000 0.255 212 K C -0.691 175.894 176.600 -0.025 0.000 0.934 212 K CA -0.111 56.140 56.287 -0.060 0.000 0.801 212 K CB 1.958 34.409 32.500 -0.081 0.000 1.137 212 K HN 0.730 nan 8.250 nan 0.000 0.424 213 S N 2.550 118.267 115.700 0.029 0.000 2.579 213 S HA 0.852 5.322 4.470 0.000 0.000 0.272 213 S C -1.876 172.833 174.600 0.182 0.000 1.141 213 S CA -0.737 57.499 58.200 0.060 0.000 0.843 213 S CB 0.400 63.587 63.200 -0.022 0.000 1.122 213 S HN 0.429 nan 8.310 nan 0.000 0.468 214 F N 1.123 121.121 119.950 0.080 0.000 2.668 214 F HA 0.707 5.234 4.527 0.000 0.000 0.309 214 F C -1.178 174.711 175.800 0.148 0.000 1.117 214 F CA -0.852 57.206 58.000 0.097 0.000 0.951 214 F CB 1.080 40.142 39.000 0.103 0.000 1.323 214 F HN 0.442 nan 8.300 nan 0.000 0.451 215 N N 1.939 120.745 118.700 0.175 0.000 2.240 215 N HA 0.452 5.192 4.740 0.000 0.000 0.302 215 N C -0.871 174.809 175.510 0.282 0.000 1.106 215 N CA -0.842 52.252 53.050 0.075 0.000 0.778 215 N CB 2.785 41.292 38.487 0.034 0.000 1.431 215 N HN 0.643 nan 8.380 nan 0.000 0.479 216 R N 0.000 120.637 120.500 0.228 0.000 2.786 216 R HA 0.000 4.340 4.340 0.000 0.000 0.208 216 R CA 0.000 56.239 56.100 0.231 0.000 0.921 216 R CB 0.000 30.359 30.300 0.099 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535