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 1e2z_1_B DATA FIRST_RESID 1 DATA SEQUENCE YPVFAQQNYA NPREANGRIV CANCHLAQKA VEIEVPQAVL PDTVFEAVIE DATA SEQUENCE LPYDKQVKQV LANGKKGDLN VGMVLILPEG FELAPPDRVP AEIKEKVGNL DATA SEQUENCE YYQPYSPEQK NILVVGPVPG KKYSEMVVPI LSPDPAKNKN VSYLKYPIYF DATA SEQUENCE GGNRGRGLVY PDGKKSNNTI YNASAAGKIV AITALSEKKG GFEVSIEKAN DATA SEQUENCE GEVVVDKIPA GPDLIVKEGQ TVQADQPLTN NPNVGGFGQA ETEIVLQNPA DATA SEQUENCE R 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.810 175.900 -0.150 0.000 1.272 1 Y CA 0.000 57.916 58.100 -0.306 0.000 1.940 1 Y CB 0.000 38.084 38.460 -0.626 0.000 1.050 2 P HA -0.180 nan 4.420 nan 0.000 0.216 2 P C 1.740 179.088 177.300 0.080 0.000 1.150 2 P CA 1.734 64.891 63.100 0.094 0.000 0.837 2 P CB 0.389 32.138 31.700 0.082 0.000 0.786 3 V N -1.411 118.513 119.914 0.016 0.000 2.568 3 V HA -0.242 3.878 4.120 -0.000 0.000 0.253 3 V C 1.763 177.983 176.094 0.211 0.000 1.072 3 V CA 1.807 64.117 62.300 0.017 0.000 1.084 3 V CB -1.169 30.611 31.823 -0.071 0.000 0.676 3 V HN -0.063 nan 8.190 nan 0.000 0.469 4 F N 0.724 120.767 119.950 0.156 0.000 2.259 4 F HA 0.148 4.675 4.527 -0.001 0.000 0.298 4 F C 2.441 178.354 175.800 0.188 0.000 1.088 4 F CA 0.749 58.847 58.000 0.163 0.000 1.358 4 F CB -1.485 37.616 39.000 0.169 0.000 1.040 4 F HN 0.271 nan 8.300 nan 0.000 0.505 5 A N -0.241 122.800 122.820 0.368 0.000 1.872 5 A HA -0.184 4.135 4.320 -0.000 0.000 0.214 5 A C 2.167 179.949 177.584 0.330 0.000 1.187 5 A CA 1.315 53.581 52.037 0.381 0.000 0.614 5 A CB -0.765 18.415 19.000 0.301 0.000 0.826 5 A HN 0.382 nan 8.150 nan 0.000 0.442 6 Q N -0.497 119.286 119.800 -0.027 0.000 2.030 6 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 6 Q C 2.218 178.162 176.000 -0.093 0.000 0.986 6 Q CA 1.837 57.390 55.803 -0.416 0.000 0.843 6 Q CB -0.238 28.209 28.738 -0.486 0.000 0.904 6 Q HN 0.749 nan 8.270 nan 0.000 0.420 7 Q N -0.254 119.563 119.800 0.028 0.000 2.369 7 Q HA -0.036 4.304 4.340 -0.000 0.000 0.206 7 Q C 1.099 177.124 176.000 0.042 0.000 0.963 7 Q CA 0.641 56.472 55.803 0.046 0.000 0.894 7 Q CB 0.234 29.028 28.738 0.093 0.000 0.965 7 Q HN 0.400 nan 8.270 nan 0.000 0.475 8 N N -1.184 117.572 118.700 0.093 0.000 2.317 8 N HA 0.048 4.788 4.740 -0.000 0.000 0.199 8 N C -0.741 174.616 175.510 -0.255 0.000 1.145 8 N CA 0.308 53.315 53.050 -0.071 0.000 0.882 8 N CB 0.872 39.310 38.487 -0.082 0.000 1.113 8 N HN 0.097 nan 8.380 nan 0.000 0.486 9 Y N 0.253 120.624 120.300 0.119 0.000 2.326 9 Y HA 0.484 5.033 4.550 -0.001 0.000 0.329 9 Y C 0.912 176.948 175.900 0.226 0.000 0.973 9 Y CA -0.899 57.288 58.100 0.146 0.000 1.162 9 Y CB 1.629 40.177 38.460 0.147 0.000 1.147 9 Y HN -0.106 nan 8.280 nan 0.000 0.456 10 A N 2.887 125.857 122.820 0.251 0.000 1.940 10 A HA -0.202 4.117 4.320 -0.000 0.000 0.219 10 A C 0.703 178.433 177.584 0.243 0.000 1.176 10 A CA 1.544 53.716 52.037 0.225 0.000 0.631 10 A CB -0.316 18.756 19.000 0.120 0.000 0.814 10 A HN 0.813 nan 8.150 nan 0.000 0.446 11 N N -0.833 117.971 118.700 0.173 0.000 2.399 11 N HA 0.312 5.052 4.740 -0.000 0.000 0.284 11 N C -2.292 173.204 175.510 -0.024 0.000 1.025 11 N CA -1.715 51.348 53.050 0.021 0.000 0.885 11 N CB 1.838 40.329 38.487 0.008 0.000 1.339 11 N HN -0.085 nan 8.380 nan 0.000 0.487 12 P HA -0.080 nan 4.420 nan 0.000 0.230 12 P C -0.251 176.934 177.300 -0.191 0.000 1.158 12 P CA 0.732 63.686 63.100 -0.243 0.000 0.769 12 P CB 0.344 31.764 31.700 -0.468 0.000 0.807 13 R N 0.481 120.882 120.500 -0.165 0.000 2.494 13 R HA 0.319 4.659 4.340 -0.000 0.000 0.305 13 R C -0.290 175.934 176.300 -0.126 0.000 0.959 13 R CA -0.535 55.465 56.100 -0.165 0.000 0.864 13 R CB 1.587 31.755 30.300 -0.221 0.000 1.159 13 R HN -0.085 nan 8.270 nan 0.000 0.446 14 E N 1.787 121.916 120.200 -0.117 0.000 2.254 14 E HA 0.277 4.627 4.350 -0.000 0.000 0.261 14 E C 0.697 177.244 176.600 -0.088 0.000 1.051 14 E CA -0.134 56.222 56.400 -0.074 0.000 0.902 14 E CB 1.318 30.988 29.700 -0.050 0.000 1.168 14 E HN 0.751 nan 8.360 nan 0.000 0.423 15 A N 2.185 124.972 122.820 -0.054 0.000 1.896 15 A HA -0.303 4.017 4.320 -0.000 0.000 0.220 15 A C 1.614 179.162 177.584 -0.060 0.000 1.206 15 A CA 2.572 54.579 52.037 -0.049 0.000 0.647 15 A CB -1.103 17.883 19.000 -0.024 0.000 0.828 15 A HN 0.753 nan 8.150 nan 0.000 0.455 16 N N -0.742 117.928 118.700 -0.050 0.000 2.609 16 N HA 0.235 4.974 4.740 -0.000 0.000 0.190 16 N C 1.016 176.484 175.510 -0.071 0.000 1.157 16 N CA 1.485 54.508 53.050 -0.045 0.000 0.918 16 N CB -0.623 37.847 38.487 -0.029 0.000 0.978 16 N HN 1.103 nan 8.380 nan 0.000 0.448 17 G N -0.493 108.233 108.800 -0.123 0.000 2.179 17 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 17 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 17 G C 0.068 174.884 174.900 -0.140 0.000 0.977 17 G CA 0.157 45.142 45.100 -0.192 0.000 0.641 17 G HN 0.707 nan 8.290 nan 0.000 0.533 18 R N 0.300 120.746 120.500 -0.089 0.000 2.438 18 R HA 0.598 4.938 4.340 -0.000 0.000 0.287 18 R C 0.292 176.546 176.300 -0.076 0.000 1.077 18 R CA -0.486 55.583 56.100 -0.051 0.000 1.034 18 R CB 0.193 30.471 30.300 -0.037 0.000 0.993 18 R HN 0.253 nan 8.270 nan 0.000 0.459 19 I N 5.990 126.541 120.570 -0.031 0.000 2.331 19 I HA 0.029 4.198 4.170 -0.000 0.000 0.292 19 I C 1.754 177.734 176.117 -0.228 0.000 0.998 19 I CA -0.591 60.661 61.300 -0.080 0.000 1.267 19 I CB 1.947 39.992 38.000 0.075 0.000 1.386 19 I HN 0.681 nan 8.210 nan 0.000 0.476 20 V N 2.806 122.518 119.914 -0.337 0.000 2.736 20 V HA -0.309 3.811 4.120 -0.000 0.000 0.262 20 V C 1.947 177.732 176.094 -0.516 0.000 1.114 20 V CA 1.772 63.738 62.300 -0.556 0.000 1.133 20 V CB -1.456 29.714 31.823 -1.088 0.000 0.703 20 V HN 0.979 nan 8.190 nan 0.000 0.495 21 C N 1.153 120.113 119.300 -0.566 0.000 2.413 21 C HA 0.066 4.526 4.460 -0.000 0.000 0.276 21 C C 3.224 177.845 174.990 -0.615 0.000 1.248 21 C CA 0.914 59.528 59.018 -0.673 0.000 1.742 21 C CB -1.824 25.096 27.740 -1.367 0.000 2.017 21 C HN 0.765 nan 8.230 nan 0.000 0.481 22 A N 1.148 123.564 122.820 -0.674 0.000 2.234 22 A HA -0.161 4.159 4.320 -0.000 0.000 0.216 22 A C 1.778 179.264 177.584 -0.165 0.000 1.167 22 A CA 1.388 53.252 52.037 -0.288 0.000 0.698 22 A CB -0.528 18.427 19.000 -0.076 0.000 0.779 22 A HN 0.710 nan 8.150 nan 0.000 0.475 23 N N -1.053 117.531 118.700 -0.194 0.000 2.416 23 N HA -0.044 4.696 4.740 -0.000 0.000 0.177 23 N C 1.040 176.479 175.510 -0.118 0.000 1.036 23 N CA 1.416 54.395 53.050 -0.117 0.000 0.901 23 N CB -0.069 38.367 38.487 -0.085 0.000 0.976 23 N HN 0.584 nan 8.380 nan 0.000 0.444 24 C N -1.545 117.653 119.300 -0.169 0.000 3.480 24 C HA 0.236 4.696 4.460 -0.000 0.000 0.480 24 C C 0.433 175.189 174.990 -0.391 0.000 1.410 24 C CA -0.489 58.370 59.018 -0.265 0.000 2.172 24 C CB -0.051 27.506 27.740 -0.304 0.000 3.162 24 C HN 0.317 nan 8.230 nan 0.000 0.635 25 H N 2.165 121.127 119.070 -0.181 0.000 2.741 25 H HA 0.305 4.860 4.556 -0.001 0.000 0.261 25 H C 0.746 176.035 175.328 -0.065 0.000 1.365 25 H CA 0.076 56.049 56.048 -0.125 0.000 1.266 25 H CB 0.422 30.101 29.762 -0.139 0.000 1.485 25 H HN 0.417 nan 8.280 nan 0.000 0.529 26 L N 0.772 121.995 121.223 -0.000 0.000 2.552 26 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 26 L C 1.313 178.209 176.870 0.044 0.000 1.146 26 L CA 0.178 55.025 54.840 0.011 0.000 0.858 26 L CB -0.008 42.034 42.059 -0.028 0.000 0.969 26 L HN 0.336 nan 8.230 nan 0.000 0.451 27 A N 0.629 123.488 122.820 0.065 0.000 2.276 27 A HA 0.274 4.593 4.320 -0.000 0.000 0.300 27 A C 0.044 177.679 177.584 0.085 0.000 1.235 27 A CA -0.303 51.770 52.037 0.060 0.000 0.867 27 A CB 0.526 19.555 19.000 0.048 0.000 1.137 27 A HN 0.100 nan 8.150 nan 0.000 0.527 28 Q N 1.992 121.830 119.800 0.063 0.000 2.293 28 Q HA 0.236 4.576 4.340 -0.000 0.000 0.263 28 Q C -0.945 175.069 176.000 0.023 0.000 1.002 28 Q CA 0.576 56.408 55.803 0.048 0.000 0.910 28 Q CB 0.505 29.262 28.738 0.032 0.000 1.185 28 Q HN 0.662 nan 8.270 nan 0.000 0.401 29 K N 1.976 122.375 120.400 -0.002 0.000 2.541 29 K HA 0.492 4.812 4.320 -0.000 0.000 0.250 29 K C -1.062 175.513 176.600 -0.042 0.000 0.950 29 K CA -0.472 55.814 56.287 -0.002 0.000 0.805 29 K CB 1.537 34.050 32.500 0.023 0.000 1.166 29 K HN 0.733 nan 8.250 nan 0.000 0.430 30 A N 2.526 125.335 122.820 -0.019 0.000 2.561 30 A HA 0.256 4.576 4.320 -0.000 0.000 0.234 30 A C 0.131 177.709 177.584 -0.009 0.000 1.055 30 A CA 0.039 52.063 52.037 -0.023 0.000 0.756 30 A CB -0.100 18.901 19.000 0.002 0.000 0.986 30 A HN 0.561 nan 8.150 nan 0.000 0.505 31 V N -0.051 119.858 119.914 -0.009 0.000 3.158 31 V HA 1.002 5.122 4.120 -0.000 0.000 0.311 31 V C -0.776 175.387 176.094 0.116 0.000 1.181 31 V CA -0.441 61.903 62.300 0.073 0.000 1.054 31 V CB 1.927 33.791 31.823 0.070 0.000 1.085 31 V HN 1.195 nan 8.190 nan 0.000 0.446 32 E N 1.268 121.570 120.200 0.169 0.000 2.390 32 E HA 0.731 5.081 4.350 -0.000 0.000 0.280 32 E C -1.643 174.960 176.600 0.005 0.000 0.992 32 E CA -0.843 55.616 56.400 0.098 0.000 0.790 32 E CB 3.019 32.745 29.700 0.042 0.000 1.248 32 E HN 0.930 nan 8.360 nan 0.000 0.447 33 I N 0.669 121.208 120.570 -0.051 0.000 2.769 33 I HA 0.458 4.627 4.170 -0.000 0.000 0.298 33 I C -1.740 174.314 176.117 -0.104 0.000 1.128 33 I CA -0.585 60.594 61.300 -0.201 0.000 1.031 33 I CB 2.166 39.958 38.000 -0.347 0.000 1.235 33 I HN 0.832 nan 8.210 nan 0.000 0.423 34 E N 6.658 126.795 120.200 -0.105 0.000 2.292 34 E HA 0.681 5.031 4.350 -0.000 0.000 0.272 34 E C -1.953 174.630 176.600 -0.029 0.000 0.881 34 E CA -0.653 55.716 56.400 -0.052 0.000 0.754 34 E CB 2.365 32.045 29.700 -0.033 0.000 1.201 34 E HN 0.477 nan 8.360 nan 0.000 0.425 35 V N 0.637 120.551 119.914 0.001 0.000 3.049 35 V HA 0.650 4.770 4.120 -0.000 0.000 0.309 35 V C -2.690 173.423 176.094 0.032 0.000 1.148 35 V CA -2.317 60.022 62.300 0.065 0.000 0.990 35 V CB 1.018 32.902 31.823 0.102 0.000 1.039 35 V HN 0.631 nan 8.190 nan 0.000 0.430 36 P HA 0.172 nan 4.420 nan 0.000 0.266 36 P C 0.554 177.820 177.300 -0.057 0.000 1.193 36 P CA 0.150 63.242 63.100 -0.013 0.000 0.770 36 P CB 0.423 32.108 31.700 -0.024 0.000 0.836 37 Q N 0.625 120.397 119.800 -0.046 0.000 2.226 37 Q HA -0.015 4.325 4.340 -0.000 0.000 0.204 37 Q C 0.443 176.400 176.000 -0.072 0.000 0.975 37 Q CA 1.051 56.822 55.803 -0.053 0.000 0.866 37 Q CB 0.058 28.773 28.738 -0.039 0.000 0.915 37 Q HN 0.612 nan 8.270 nan 0.000 0.440 38 A N -0.650 122.120 122.820 -0.084 0.000 2.594 38 A HA 0.718 5.037 4.320 -0.000 0.000 0.291 38 A C -1.633 175.870 177.584 -0.135 0.000 1.105 38 A CA -0.555 51.426 52.037 -0.093 0.000 0.694 38 A CB 2.260 21.227 19.000 -0.055 0.000 1.291 38 A HN -0.010 nan 8.150 nan 0.000 0.410 39 V N 0.774 120.607 119.914 -0.135 0.000 3.147 39 V HA 0.553 4.672 4.120 -0.000 0.000 0.299 39 V C -1.442 174.614 176.094 -0.062 0.000 1.302 39 V CA -0.616 61.591 62.300 -0.155 0.000 1.015 39 V CB 1.992 33.564 31.823 -0.419 0.000 1.086 39 V HN 0.967 nan 8.190 nan 0.000 0.437 40 L N 5.121 126.328 121.223 -0.026 0.000 2.439 40 L HA 0.525 4.865 4.340 -0.000 0.000 0.259 40 L C -2.123 174.755 176.870 0.014 0.000 1.129 40 L CA -1.663 53.185 54.840 0.013 0.000 0.803 40 L CB 0.850 42.919 42.059 0.017 0.000 1.161 40 L HN 0.488 nan 8.230 nan 0.000 0.462 41 P HA -0.062 nan 4.420 nan 0.000 0.272 41 P C -0.214 177.081 177.300 -0.007 0.000 1.248 41 P CA -0.072 63.029 63.100 0.002 0.000 0.799 41 P CB 0.244 31.977 31.700 0.054 0.000 0.997 42 D N -1.684 118.693 120.400 -0.037 0.000 2.814 42 D HA -0.189 4.450 4.640 -0.000 0.000 0.225 42 D C -0.721 175.587 176.300 0.014 0.000 1.170 42 D CA 1.198 55.186 54.000 -0.020 0.000 0.638 42 D CB -1.098 39.695 40.800 -0.012 0.000 1.050 42 D HN 0.179 nan 8.370 nan 0.000 0.418 43 T N -0.836 113.743 114.554 0.042 0.000 2.918 43 T HA 0.588 4.937 4.350 -0.000 0.000 0.286 43 T C -0.072 174.730 174.700 0.170 0.000 1.026 43 T CA -0.748 61.403 62.100 0.085 0.000 1.031 43 T CB 2.031 70.949 68.868 0.083 0.000 1.046 43 T HN -0.107 nan 8.240 nan 0.000 0.479 44 V N 4.176 124.178 119.914 0.146 0.000 2.427 44 V HA 0.682 4.802 4.120 -0.000 0.000 0.286 44 V C -0.587 175.640 176.094 0.222 0.000 1.034 44 V CA -0.582 61.796 62.300 0.129 0.000 0.893 44 V CB 0.252 32.092 31.823 0.029 0.000 0.982 44 V HN 0.809 nan 8.190 nan 0.000 0.452 45 F N 1.818 121.776 119.950 0.012 0.000 2.650 45 F HA 0.855 5.381 4.527 -0.000 0.000 0.320 45 F C -0.448 175.347 175.800 -0.008 0.000 1.091 45 F CA -1.527 56.480 58.000 0.011 0.000 0.962 45 F CB 1.378 40.398 39.000 0.033 0.000 1.363 45 F HN 0.429 nan 8.300 nan 0.000 0.482 46 E N 0.685 120.904 120.200 0.031 0.000 2.212 46 E HA 0.738 5.088 4.350 -0.000 0.000 0.270 46 E C -1.292 175.286 176.600 -0.035 0.000 0.956 46 E CA -1.445 54.899 56.400 -0.094 0.000 0.825 46 E CB 2.082 31.763 29.700 -0.032 0.000 1.167 46 E HN 0.876 nan 8.360 nan 0.000 0.400 47 A N 1.912 124.652 122.820 -0.133 0.000 2.335 47 A HA 0.505 4.825 4.320 -0.000 0.000 0.304 47 A C -0.881 176.626 177.584 -0.129 0.000 1.118 47 A CA -0.663 51.308 52.037 -0.110 0.000 0.757 47 A CB 0.897 19.791 19.000 -0.177 0.000 1.188 47 A HN 0.347 nan 8.150 nan 0.000 0.460 48 V N 4.463 124.315 119.914 -0.103 0.000 2.394 48 V HA 0.387 4.506 4.120 -0.000 0.000 0.282 48 V C -0.206 175.796 176.094 -0.153 0.000 1.031 48 V CA -0.524 61.720 62.300 -0.093 0.000 0.881 48 V CB 1.179 32.975 31.823 -0.046 0.000 0.982 48 V HN 0.710 nan 8.190 nan 0.000 0.451 49 I N 3.997 124.477 120.570 -0.150 0.000 2.498 49 I HA 0.584 4.753 4.170 -0.000 0.000 0.301 49 I C -0.007 176.089 176.117 -0.035 0.000 0.984 49 I CA -0.605 60.572 61.300 -0.205 0.000 1.204 49 I CB 1.935 39.803 38.000 -0.220 0.000 1.362 49 I HN 0.574 nan 8.210 nan 0.000 0.471 50 E N 6.540 126.751 120.200 0.019 0.000 2.244 50 E HA 0.441 4.790 4.350 -0.000 0.000 0.260 50 E C -0.993 175.697 176.600 0.150 0.000 0.884 50 E CA -0.396 56.051 56.400 0.078 0.000 0.777 50 E CB 2.409 32.137 29.700 0.047 0.000 1.197 50 E HN 0.415 nan 8.360 nan 0.000 0.416 51 L N 4.578 125.900 121.223 0.166 0.000 2.556 51 L HA 0.305 4.645 4.340 -0.000 0.000 0.243 51 L C -2.247 174.756 176.870 0.222 0.000 1.331 51 L CA -1.606 53.350 54.840 0.193 0.000 0.927 51 L CB 1.128 43.319 42.059 0.220 0.000 1.219 51 L HN 0.077 nan 8.230 nan 0.000 0.490 52 P HA 0.294 nan 4.420 nan 0.000 0.277 52 P C -1.447 175.979 177.300 0.211 0.000 1.240 52 P CA -0.060 63.103 63.100 0.106 0.000 0.798 52 P CB 1.271 32.997 31.700 0.043 0.000 0.979 53 Y N -2.091 118.226 120.300 0.028 0.000 2.583 53 Y HA 0.301 4.851 4.550 -0.001 0.000 0.330 53 Y C -1.064 174.850 175.900 0.024 0.000 1.185 53 Y CA -1.395 56.721 58.100 0.026 0.000 1.107 53 Y CB -0.002 38.477 38.460 0.032 0.000 1.344 53 Y HN 0.161 nan 8.280 nan 0.000 0.463 54 D N 3.161 123.603 120.400 0.070 0.000 2.359 54 D HA 0.068 4.708 4.640 -0.000 0.000 0.273 54 D C 0.471 176.782 176.300 0.018 0.000 1.362 54 D CA 0.403 54.403 54.000 -0.001 0.000 1.010 54 D CB 0.799 41.632 40.800 0.055 0.000 1.090 54 D HN 0.733 nan 8.370 nan 0.000 0.521 55 K N 2.020 122.301 120.400 -0.198 0.000 2.360 55 K HA -0.127 4.192 4.320 -0.000 0.000 0.201 55 K C 1.322 177.949 176.600 0.045 0.000 1.046 55 K CA 0.630 56.861 56.287 -0.094 0.000 0.945 55 K CB 0.290 32.659 32.500 -0.219 0.000 0.750 55 K HN 0.397 nan 8.250 nan 0.000 0.464 56 Q N 0.278 120.093 119.800 0.024 0.000 2.444 56 Q HA 0.033 4.373 4.340 -0.000 0.000 0.206 56 Q C -0.023 176.011 176.000 0.058 0.000 0.948 56 Q CA 0.447 56.271 55.803 0.035 0.000 0.946 56 Q CB 0.324 29.071 28.738 0.016 0.000 1.027 56 Q HN 0.052 nan 8.270 nan 0.000 0.513 57 V N 2.199 122.168 119.914 0.090 0.000 2.398 57 V HA 0.254 4.373 4.120 -0.000 0.000 0.286 57 V C 0.205 176.360 176.094 0.100 0.000 1.026 57 V CA -0.903 61.450 62.300 0.088 0.000 0.868 57 V CB 1.635 33.514 31.823 0.093 0.000 0.982 57 V HN -0.085 nan 8.190 nan 0.000 0.443 58 K N 4.138 124.582 120.400 0.074 0.000 2.118 58 K HA 0.422 4.742 4.320 -0.000 0.000 0.264 58 K C -0.030 176.604 176.600 0.056 0.000 1.000 58 K CA -0.317 56.011 56.287 0.067 0.000 0.929 58 K CB 1.628 34.161 32.500 0.054 0.000 1.021 58 K HN 0.921 nan 8.250 nan 0.000 0.463 59 Q N -0.477 119.351 119.800 0.047 0.000 2.240 59 Q HA 0.463 4.803 4.340 -0.000 0.000 0.260 59 Q C -0.840 175.184 176.000 0.039 0.000 1.018 59 Q CA -0.969 54.856 55.803 0.036 0.000 0.898 59 Q CB 1.306 30.054 28.738 0.017 0.000 1.301 59 Q HN 0.153 nan 8.270 nan 0.000 0.469 60 V N 2.716 122.654 119.914 0.040 0.000 2.488 60 V HA 0.200 4.320 4.120 -0.000 0.000 0.277 60 V C 0.194 176.315 176.094 0.045 0.000 1.046 60 V CA -0.284 62.043 62.300 0.045 0.000 0.986 60 V CB 0.484 32.339 31.823 0.054 0.000 0.989 60 V HN 0.608 nan 8.190 nan 0.000 0.475 61 L N 3.876 125.127 121.223 0.047 0.000 2.431 61 L HA 0.500 4.839 4.340 -0.000 0.000 0.260 61 L C 1.717 178.625 176.870 0.063 0.000 1.098 61 L CA -0.338 54.534 54.840 0.054 0.000 0.800 61 L CB 0.684 42.773 42.059 0.050 0.000 1.210 61 L HN 0.671 nan 8.230 nan 0.000 0.465 62 A N 1.147 124.016 122.820 0.081 0.000 2.024 62 A HA -0.181 4.138 4.320 -0.000 0.000 0.220 62 A C 1.703 179.327 177.584 0.066 0.000 1.164 62 A CA 1.821 53.916 52.037 0.097 0.000 0.643 62 A CB -0.802 18.277 19.000 0.132 0.000 0.806 62 A HN 0.932 nan 8.150 nan 0.000 0.451 63 N N -0.967 117.763 118.700 0.050 0.000 2.521 63 N HA 0.175 4.915 4.740 -0.000 0.000 0.188 63 N C 1.074 176.594 175.510 0.015 0.000 1.146 63 N CA 1.442 54.510 53.050 0.029 0.000 0.893 63 N CB -0.366 38.137 38.487 0.026 0.000 0.975 63 N HN 0.807 nan 8.380 nan 0.000 0.451 64 G N -0.503 108.310 108.800 0.022 0.000 2.213 64 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.236 64 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.236 64 G C 0.017 174.925 174.900 0.013 0.000 0.991 64 G CA 0.309 45.414 45.100 0.009 0.000 0.629 64 G HN 0.512 nan 8.290 nan 0.000 0.517 65 K N 0.204 120.615 120.400 0.019 0.000 2.209 65 K HA 0.620 4.940 4.320 -0.000 0.000 0.238 65 K C 0.209 176.827 176.600 0.030 0.000 1.028 65 K CA -0.705 55.594 56.287 0.021 0.000 0.935 65 K CB 0.590 33.102 32.500 0.019 0.000 1.162 65 K HN -0.048 nan 8.250 nan 0.000 0.485 66 K N 0.455 120.873 120.400 0.031 0.000 2.098 66 K HA 0.538 4.858 4.320 -0.000 0.000 0.258 66 K C 0.046 176.668 176.600 0.038 0.000 0.973 66 K CA -0.481 55.828 56.287 0.036 0.000 0.898 66 K CB 1.642 34.164 32.500 0.036 0.000 1.057 66 K HN 0.883 nan 8.250 nan 0.000 0.447 67 G N 0.959 109.785 108.800 0.043 0.000 2.488 67 G HA2 0.188 4.148 3.960 -0.000 0.000 0.301 67 G HA3 0.188 4.148 3.960 -0.000 0.000 0.301 67 G C -1.393 173.540 174.900 0.054 0.000 1.339 67 G CA -0.657 44.471 45.100 0.046 0.000 0.803 67 G HN 0.388 nan 8.290 nan 0.000 0.482 68 D N -0.781 119.655 120.400 0.061 0.000 2.384 68 D HA 0.521 5.160 4.640 -0.000 0.000 0.244 68 D C 0.003 176.336 176.300 0.054 0.000 1.251 68 D CA 0.141 54.188 54.000 0.079 0.000 0.961 68 D CB 1.185 42.039 40.800 0.092 0.000 1.116 68 D HN 0.100 nan 8.370 nan 0.000 0.484 69 L N 0.644 121.893 121.223 0.043 0.000 2.334 69 L HA 0.352 4.692 4.340 -0.000 0.000 0.270 69 L C 0.231 177.097 176.870 -0.006 0.000 1.018 69 L CA -0.428 54.381 54.840 -0.052 0.000 0.811 69 L CB 0.952 42.836 42.059 -0.291 0.000 1.271 69 L HN 0.239 nan 8.230 nan 0.000 0.443 70 N N -1.006 117.684 118.700 -0.017 0.000 2.362 70 N HA 0.813 5.552 4.740 -0.000 0.000 0.299 70 N C -1.345 174.167 175.510 0.003 0.000 1.170 70 N CA -0.768 52.305 53.050 0.038 0.000 0.825 70 N CB 2.507 41.035 38.487 0.068 0.000 1.299 70 N HN 0.405 nan 8.380 nan 0.000 0.502 71 V N -2.231 117.715 119.914 0.053 0.000 3.126 71 V HA 1.055 5.175 4.120 -0.000 0.000 0.314 71 V C 0.097 176.220 176.094 0.048 0.000 1.138 71 V CA -0.638 61.689 62.300 0.045 0.000 1.034 71 V CB 1.386 33.276 31.823 0.111 0.000 1.075 71 V HN 0.753 nan 8.190 nan 0.000 0.442 72 G N 1.360 110.189 108.800 0.049 0.000 2.559 72 G HA2 0.826 4.786 3.960 -0.000 0.000 0.291 72 G HA3 0.826 4.786 3.960 -0.000 0.000 0.291 72 G C -1.360 173.599 174.900 0.099 0.000 1.424 72 G CA -0.256 44.880 45.100 0.059 0.000 0.786 72 G HN 1.911 nan 8.290 nan 0.000 0.485 73 M N -1.409 118.276 119.600 0.142 0.000 3.147 73 M HA 0.835 5.314 4.480 -0.000 0.000 0.276 73 M C -2.004 174.422 176.300 0.211 0.000 1.211 73 M CA -1.125 54.286 55.300 0.184 0.000 0.820 73 M CB 1.527 34.361 32.600 0.389 0.000 1.621 73 M HN 1.397 nan 8.290 nan 0.000 0.507 74 V N 1.525 121.560 119.914 0.201 0.000 2.623 74 V HA 0.844 4.964 4.120 -0.000 0.000 0.304 74 V C -2.297 173.956 176.094 0.266 0.000 1.054 74 V CA -0.621 61.805 62.300 0.211 0.000 0.882 74 V CB 1.933 33.843 31.823 0.145 0.000 1.002 74 V HN 1.078 nan 8.190 nan 0.000 0.424 75 L N 8.124 129.503 121.223 0.261 0.000 2.316 75 L HA 0.659 4.999 4.340 -0.000 0.000 0.280 75 L C -0.622 176.330 176.870 0.136 0.000 1.006 75 L CA -0.036 54.956 54.840 0.253 0.000 0.836 75 L CB 1.384 43.549 42.059 0.176 0.000 1.221 75 L HN 0.633 nan 8.230 nan 0.000 0.418 76 I N 6.611 127.263 120.570 0.136 0.000 2.281 76 I HA 0.241 4.411 4.170 -0.000 0.000 0.293 76 I C -0.116 176.018 176.117 0.030 0.000 1.085 76 I CA -0.209 61.147 61.300 0.092 0.000 1.257 76 I CB 0.343 38.441 38.000 0.162 0.000 1.430 76 I HN 0.486 nan 8.210 nan 0.000 0.489 77 L N 7.551 128.763 121.223 -0.018 0.000 2.431 77 L HA 0.504 4.843 4.340 -0.000 0.000 0.260 77 L C -2.215 174.564 176.870 -0.152 0.000 1.098 77 L CA -1.938 52.823 54.840 -0.130 0.000 0.800 77 L CB 0.582 42.596 42.059 -0.074 0.000 1.210 77 L HN 0.253 nan 8.230 nan 0.000 0.465 78 P HA 0.035 nan 4.420 nan 0.000 0.275 78 P C -0.863 176.381 177.300 -0.093 0.000 1.228 78 P CA -0.467 62.439 63.100 -0.323 0.000 0.786 78 P CB 0.444 31.735 31.700 -0.682 0.000 0.927 79 E N 1.567 121.690 120.200 -0.128 0.000 2.652 79 E HA 0.081 4.431 4.350 -0.000 0.000 0.255 79 E C 0.967 177.572 176.600 0.008 0.000 0.952 79 E CA 1.132 57.507 56.400 -0.042 0.000 0.947 79 E CB -0.664 28.998 29.700 -0.062 0.000 0.912 79 E HN 0.753 nan 8.360 nan 0.000 0.489 80 G N 3.762 112.591 108.800 0.048 0.000 2.307 80 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.210 80 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.210 80 G C -0.134 174.758 174.900 -0.014 0.000 1.005 80 G CA -0.094 45.002 45.100 -0.008 0.000 0.634 80 G HN 0.474 nan 8.290 nan 0.000 0.496 81 F N 2.047 121.970 119.950 -0.047 0.000 2.389 81 F HA 0.712 5.238 4.527 -0.001 0.000 0.337 81 F C 0.875 176.669 175.800 -0.010 0.000 1.112 81 F CA -0.095 57.908 58.000 0.005 0.000 1.192 81 F CB 1.050 40.075 39.000 0.042 0.000 1.185 81 F HN 0.194 nan 8.300 nan 0.000 0.552 82 E N 0.771 121.053 120.200 0.137 0.000 2.445 82 E HA 0.339 4.689 4.350 -0.000 0.000 0.279 82 E C -1.741 174.858 176.600 -0.002 0.000 1.018 82 E CA -1.354 55.081 56.400 0.058 0.000 0.816 82 E CB 2.322 32.039 29.700 0.029 0.000 1.356 82 E HN 0.360 nan 8.360 nan 0.000 0.462 83 L N 1.664 122.875 121.223 -0.020 0.000 2.525 83 L HA 0.245 4.585 4.340 -0.000 0.000 0.278 83 L C -0.403 176.432 176.870 -0.059 0.000 1.218 83 L CA 0.428 55.226 54.840 -0.069 0.000 0.878 83 L CB 0.309 42.357 42.059 -0.019 0.000 1.127 83 L HN 0.630 nan 8.230 nan 0.000 0.492 84 A N 7.599 130.361 122.820 -0.097 0.000 2.454 84 A HA 0.455 4.775 4.320 -0.000 0.000 0.260 84 A C -2.201 175.362 177.584 -0.036 0.000 1.106 84 A CA -1.111 50.884 52.037 -0.069 0.000 0.780 84 A CB -0.863 18.081 19.000 -0.094 0.000 1.044 84 A HN 0.704 nan 8.150 nan 0.000 0.498 85 P HA 0.111 nan 4.420 nan 0.000 0.268 85 P C -2.187 175.108 177.300 -0.008 0.000 1.204 85 P CA -1.092 62.003 63.100 -0.007 0.000 0.768 85 P CB 0.377 32.074 31.700 -0.004 0.000 0.842 86 P HA -0.291 nan 4.420 nan 0.000 0.222 86 P C 1.008 178.304 177.300 -0.006 0.000 1.157 86 P CA 2.248 65.345 63.100 -0.006 0.000 0.905 86 P CB -0.305 31.395 31.700 -0.000 0.000 0.792 87 D N -1.697 118.701 120.400 -0.003 0.000 2.218 87 D HA -0.162 4.478 4.640 -0.000 0.000 0.204 87 D C 1.442 177.740 176.300 -0.003 0.000 0.976 87 D CA 0.928 54.927 54.000 -0.002 0.000 0.853 87 D CB -0.733 40.068 40.800 0.001 0.000 0.939 87 D HN 0.069 nan 8.370 nan 0.000 0.481 88 R N 0.399 120.895 120.500 -0.006 0.000 2.320 88 R HA 0.196 4.536 4.340 -0.000 0.000 0.211 88 R C -0.279 176.015 176.300 -0.009 0.000 0.931 88 R CA -0.034 56.062 56.100 -0.006 0.000 1.071 88 R CB 0.246 30.541 30.300 -0.008 0.000 1.025 88 R HN 0.218 nan 8.270 nan 0.000 0.495 89 V N 3.322 123.229 119.914 -0.012 0.000 2.328 89 V HA 0.241 4.360 4.120 -0.000 0.000 0.278 89 V C -2.186 173.903 176.094 -0.008 0.000 1.021 89 V CA -2.206 60.085 62.300 -0.015 0.000 0.838 89 V CB 1.461 33.271 31.823 -0.022 0.000 0.999 89 V HN -0.060 nan 8.190 nan 0.000 0.447 90 P HA 0.028 nan 4.420 nan 0.000 0.260 90 P C 1.001 178.299 177.300 -0.002 0.000 1.185 90 P CA 0.371 63.470 63.100 -0.001 0.000 0.763 90 P CB 0.794 32.495 31.700 0.003 0.000 0.776 91 A N 5.152 127.971 122.820 -0.001 0.000 1.954 91 A HA -0.311 4.008 4.320 -0.000 0.000 0.222 91 A C 1.987 179.571 177.584 0.000 0.000 1.199 91 A CA 2.316 54.352 52.037 -0.001 0.000 0.657 91 A CB -1.063 17.937 19.000 0.000 0.000 0.823 91 A HN 0.721 nan 8.150 nan 0.000 0.463 92 E N -0.628 119.573 120.200 0.002 0.000 2.118 92 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 92 E C 1.728 178.329 176.600 0.003 0.000 0.992 92 E CA 1.487 57.889 56.400 0.003 0.000 0.804 92 E CB -0.403 29.299 29.700 0.004 0.000 0.741 92 E HN 0.537 nan 8.360 nan 0.000 0.458 93 I N 1.729 122.299 120.570 0.001 0.000 2.277 93 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 93 I C 2.288 178.407 176.117 0.003 0.000 1.094 93 I CA 1.147 62.447 61.300 -0.000 0.000 1.393 93 I CB -0.953 37.042 38.000 -0.009 0.000 1.078 93 I HN 0.111 nan 8.210 nan 0.000 0.417 94 K N 0.901 121.300 120.400 -0.001 0.000 2.113 94 K HA -0.225 4.095 4.320 -0.000 0.000 0.208 94 K C 1.922 178.525 176.600 0.005 0.000 1.047 94 K CA 1.535 57.821 56.287 -0.003 0.000 0.928 94 K CB -0.152 32.342 32.500 -0.011 0.000 0.716 94 K HN 0.441 nan 8.250 nan 0.000 0.446 95 E N 0.844 121.048 120.200 0.007 0.000 2.051 95 E HA -0.189 4.160 4.350 -0.000 0.000 0.192 95 E C 1.931 178.543 176.600 0.021 0.000 0.991 95 E CA 1.268 57.675 56.400 0.010 0.000 0.799 95 E CB 0.027 29.731 29.700 0.007 0.000 0.748 95 E HN 0.275 nan 8.360 nan 0.000 0.449 96 K N 0.495 120.909 120.400 0.022 0.000 2.026 96 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 96 K C 2.238 178.876 176.600 0.064 0.000 1.048 96 K CA 1.154 57.461 56.287 0.034 0.000 0.929 96 K CB -0.191 32.324 32.500 0.025 0.000 0.713 96 K HN -0.026 nan 8.250 nan 0.000 0.439 97 V N 0.839 120.791 119.914 0.063 0.000 2.324 97 V HA -0.200 3.920 4.120 -0.000 0.000 0.250 97 V C 1.354 177.515 176.094 0.111 0.000 1.060 97 V CA 1.693 64.052 62.300 0.098 0.000 1.042 97 V CB -1.337 30.533 31.823 0.079 0.000 0.650 97 V HN 0.718 nan 8.190 nan 0.000 0.450 98 G N -0.089 108.759 108.800 0.080 0.000 2.750 98 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.228 98 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.228 98 G C 0.106 175.036 174.900 0.050 0.000 1.367 98 G CA 0.166 45.335 45.100 0.116 0.000 0.871 98 G HN 0.456 nan 8.290 nan 0.000 0.560 99 N N 0.510 119.282 118.700 0.120 0.000 3.210 99 N HA 0.160 4.899 4.740 -0.000 0.000 0.314 99 N C 0.143 175.597 175.510 -0.092 0.000 1.291 99 N CA 0.149 53.212 53.050 0.022 0.000 1.202 99 N CB -0.649 37.941 38.487 0.171 0.000 1.475 99 N HN 0.431 nan 8.380 nan 0.000 0.554 100 L N 1.575 122.595 121.223 -0.337 0.000 2.331 100 L HA 0.352 4.692 4.340 -0.000 0.000 0.275 100 L C -0.961 175.529 176.870 -0.634 0.000 1.022 100 L CA -0.975 53.582 54.840 -0.471 0.000 0.812 100 L CB 1.317 42.987 42.059 -0.649 0.000 1.257 100 L HN 0.160 nan 8.230 nan 0.000 0.435 101 Y N 1.230 121.298 120.300 -0.386 0.000 2.787 101 Y HA 0.356 4.905 4.550 -0.000 0.000 0.352 101 Y C -0.558 175.205 175.900 -0.228 0.000 1.027 101 Y CA -0.971 56.992 58.100 -0.228 0.000 1.219 101 Y CB 0.070 38.451 38.460 -0.132 0.000 1.110 101 Y HN 0.271 nan 8.280 nan 0.000 0.614 102 Y N 1.601 121.923 120.300 0.037 0.000 2.480 102 Y HA 0.267 4.817 4.550 -0.000 0.000 0.338 102 Y C 0.623 176.556 175.900 0.054 0.000 1.220 102 Y CA 0.068 58.188 58.100 0.034 0.000 1.430 102 Y CB 0.599 39.061 38.460 0.003 0.000 1.311 102 Y HN 0.418 nan 8.280 nan 0.000 0.575 103 Q N 3.759 123.686 119.800 0.212 0.000 2.456 103 Q HA 0.368 4.708 4.340 -0.000 0.000 0.284 103 Q C -2.853 173.234 176.000 0.145 0.000 1.061 103 Q CA -2.496 53.393 55.803 0.143 0.000 0.799 103 Q CB 2.719 31.511 28.738 0.089 0.000 1.445 103 Q HN 0.329 nan 8.270 nan 0.000 0.411 104 P HA -0.048 nan 4.420 nan 0.000 0.276 104 P C -0.156 177.239 177.300 0.158 0.000 1.235 104 P CA 0.053 63.235 63.100 0.137 0.000 0.772 104 P CB 0.636 32.398 31.700 0.103 0.000 0.871 105 Y N 3.541 123.884 120.300 0.071 0.000 2.132 105 Y HA -0.258 4.292 4.550 -0.000 0.000 0.280 105 Y C 1.106 177.044 175.900 0.064 0.000 1.193 105 Y CA 2.429 60.572 58.100 0.072 0.000 1.157 105 Y CB 0.078 38.582 38.460 0.074 0.000 0.966 105 Y HN 0.565 nan 8.280 nan 0.000 0.511 106 S N -3.674 112.124 115.700 0.163 0.000 2.565 106 S HA 0.363 4.832 4.470 -0.000 0.000 0.269 106 S C -2.304 172.349 174.600 0.087 0.000 1.153 106 S CA -0.969 57.277 58.200 0.078 0.000 0.835 106 S CB 1.810 65.075 63.200 0.109 0.000 1.122 106 S HN -0.195 nan 8.310 nan 0.000 0.462 107 P HA -0.083 nan 4.420 nan 0.000 0.217 107 P C 0.502 177.836 177.300 0.057 0.000 1.148 107 P CA 1.462 64.592 63.100 0.050 0.000 0.828 107 P CB -0.028 31.693 31.700 0.034 0.000 0.783 108 E N -1.259 118.980 120.200 0.065 0.000 2.502 108 E HA -0.017 4.332 4.350 -0.000 0.000 0.194 108 E C 0.432 177.077 176.600 0.074 0.000 1.062 108 E CA 0.508 56.946 56.400 0.062 0.000 0.867 108 E CB -0.331 29.404 29.700 0.059 0.000 0.888 108 E HN 0.419 nan 8.360 nan 0.000 0.510 109 Q N 0.120 119.980 119.800 0.100 0.000 3.075 109 Q HA 0.267 4.607 4.340 -0.000 0.000 0.318 109 Q C 0.089 176.157 176.000 0.112 0.000 0.907 109 Q CA -0.120 55.749 55.803 0.109 0.000 0.882 109 Q CB 0.886 29.716 28.738 0.152 0.000 1.386 109 Q HN 0.014 nan 8.270 nan 0.000 0.408 110 K N 0.797 121.247 120.400 0.084 0.000 2.504 110 K HA -0.062 4.257 4.320 -0.000 0.000 0.195 110 K C 1.216 177.864 176.600 0.081 0.000 1.036 110 K CA 0.652 56.987 56.287 0.080 0.000 0.984 110 K CB 0.224 32.759 32.500 0.058 0.000 0.788 110 K HN 0.429 nan 8.250 nan 0.000 0.488 111 N N 0.767 119.515 118.700 0.079 0.000 2.398 111 N HA -0.026 4.713 4.740 -0.000 0.000 0.188 111 N C 0.118 175.669 175.510 0.067 0.000 1.122 111 N CA 0.233 53.330 53.050 0.079 0.000 0.866 111 N CB 0.292 38.822 38.487 0.072 0.000 0.970 111 N HN 0.099 nan 8.380 nan 0.000 0.462 112 I N 1.538 122.160 120.570 0.087 0.000 2.382 112 I HA 0.334 4.503 4.170 -0.000 0.000 0.286 112 I C -0.609 175.600 176.117 0.154 0.000 1.002 112 I CA -0.703 60.652 61.300 0.091 0.000 1.135 112 I CB 1.653 39.678 38.000 0.042 0.000 1.288 112 I HN -0.166 nan 8.210 nan 0.000 0.448 113 L N 7.246 128.557 121.223 0.147 0.000 2.334 113 L HA 0.769 5.109 4.340 -0.000 0.000 0.273 113 L C -0.383 176.630 176.870 0.238 0.000 1.013 113 L CA -0.964 53.984 54.840 0.179 0.000 0.816 113 L CB 2.073 44.197 42.059 0.110 0.000 1.278 113 L HN 0.376 nan 8.230 nan 0.000 0.431 114 V N 0.428 120.495 119.914 0.254 0.000 3.130 114 V HA 0.947 5.067 4.120 -0.000 0.000 0.310 114 V C -0.694 175.514 176.094 0.190 0.000 1.158 114 V CA -0.810 61.631 62.300 0.236 0.000 1.029 114 V CB 2.091 34.038 31.823 0.207 0.000 1.057 114 V HN 0.586 nan 8.190 nan 0.000 0.436 115 V N -1.940 118.048 119.914 0.125 0.000 3.147 115 V HA 1.085 5.205 4.120 -0.000 0.000 0.299 115 V C 0.020 176.109 176.094 -0.008 0.000 1.302 115 V CA -0.061 62.233 62.300 -0.009 0.000 1.015 115 V CB 0.827 32.551 31.823 -0.165 0.000 1.086 115 V HN 2.787 nan 8.190 nan 0.000 0.437 116 G N 1.983 110.748 108.800 -0.058 0.000 2.484 116 G HA2 0.307 4.267 3.960 -0.000 0.000 0.685 116 G HA3 0.307 4.267 3.960 -0.000 0.000 0.685 116 G C -3.236 171.644 174.900 -0.034 0.000 1.294 116 G CA -0.198 44.884 45.100 -0.030 0.000 0.879 116 G HN 1.043 nan 8.290 nan 0.000 0.646 117 P HA 0.660 nan 4.420 nan 0.000 0.282 117 P C -0.125 177.172 177.300 -0.004 0.000 1.249 117 P CA -0.276 62.842 63.100 0.029 0.000 0.806 117 P CB 1.689 33.459 31.700 0.117 0.000 0.984 118 V N -1.810 118.118 119.914 0.024 0.000 3.087 118 V HA 0.515 4.635 4.120 -0.000 0.000 0.306 118 V C -3.024 173.174 176.094 0.173 0.000 1.187 118 V CA -3.172 59.161 62.300 0.056 0.000 0.999 118 V CB 1.320 33.079 31.823 -0.107 0.000 1.049 118 V HN 0.234 nan 8.190 nan 0.000 0.431 119 P HA 0.135 nan 4.420 nan 0.000 0.258 119 P C 1.067 178.532 177.300 0.276 0.000 1.172 119 P CA 1.082 64.316 63.100 0.224 0.000 0.762 119 P CB 0.686 32.497 31.700 0.185 0.000 0.764 120 G N 4.247 113.188 108.800 0.235 0.000 2.402 120 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 120 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 120 G C 1.398 176.474 174.900 0.294 0.000 1.162 120 G CA 0.436 45.732 45.100 0.327 0.000 0.777 120 G HN 0.468 nan 8.290 nan 0.000 0.539 121 K N 0.647 121.177 120.400 0.217 0.000 2.074 121 K HA -0.174 4.146 4.320 -0.000 0.000 0.209 121 K C 2.235 178.823 176.600 -0.019 0.000 1.048 121 K CA 1.793 58.129 56.287 0.081 0.000 0.926 121 K CB -0.168 32.371 32.500 0.065 0.000 0.713 121 K HN 0.342 nan 8.250 nan 0.000 0.444 122 K N -1.119 119.235 120.400 -0.076 0.000 2.404 122 K HA -0.031 4.289 4.320 -0.000 0.000 0.194 122 K C -0.294 175.942 176.600 -0.608 0.000 1.023 122 K CA 0.246 56.323 56.287 -0.351 0.000 1.094 122 K CB 0.459 32.684 32.500 -0.459 0.000 0.841 122 K HN 0.155 nan 8.250 nan 0.000 0.523 123 Y N -0.276 120.067 120.300 0.071 0.000 2.750 123 Y HA 0.093 4.643 4.550 -0.001 0.000 0.247 123 Y C 1.000 176.963 175.900 0.105 0.000 1.098 123 Y CA -0.508 57.636 58.100 0.074 0.000 1.120 123 Y CB 0.641 39.140 38.460 0.065 0.000 1.210 123 Y HN 0.072 nan 8.280 nan 0.000 0.601 124 S N -1.032 114.787 115.700 0.198 0.000 2.547 124 S HA -0.045 4.425 4.470 -0.000 0.000 0.235 124 S C 0.510 175.202 174.600 0.154 0.000 0.980 124 S CA 0.523 58.843 58.200 0.200 0.000 0.941 124 S CB 0.227 63.481 63.200 0.091 0.000 0.763 124 S HN 0.548 nan 8.310 nan 0.000 0.532 125 E N -0.030 120.256 120.200 0.142 0.000 2.292 125 E HA 0.625 4.975 4.350 -0.000 0.000 0.272 125 E C -1.406 175.289 176.600 0.159 0.000 0.881 125 E CA -0.717 55.750 56.400 0.112 0.000 0.754 125 E CB 1.421 31.158 29.700 0.061 0.000 1.201 125 E HN 0.320 nan 8.360 nan 0.000 0.425 126 M N 2.512 122.192 119.600 0.133 0.000 2.550 126 M HA 0.462 4.942 4.480 -0.000 0.000 0.292 126 M C -1.309 175.054 176.300 0.106 0.000 1.221 126 M CA -1.137 54.264 55.300 0.170 0.000 0.873 126 M CB 2.501 35.222 32.600 0.201 0.000 1.727 126 M HN 0.228 nan 8.290 nan 0.000 0.459 127 V N 2.417 122.414 119.914 0.139 0.000 2.448 127 V HA 0.553 4.672 4.120 -0.000 0.000 0.295 127 V C -0.743 175.363 176.094 0.018 0.000 1.025 127 V CA -0.772 61.558 62.300 0.049 0.000 0.859 127 V CB 1.974 33.822 31.823 0.041 0.000 0.988 127 V HN 0.633 nan 8.190 nan 0.000 0.431 128 V N 6.911 126.711 119.914 -0.190 0.000 2.378 128 V HA 0.429 4.549 4.120 -0.000 0.000 0.288 128 V C -2.327 173.532 176.094 -0.392 0.000 1.016 128 V CA -1.796 60.208 62.300 -0.494 0.000 0.840 128 V CB 2.026 33.459 31.823 -0.651 0.000 0.994 128 V HN 0.746 nan 8.190 nan 0.000 0.431 129 P HA 0.468 nan 4.420 nan 0.000 0.291 129 P C -0.778 176.309 177.300 -0.355 0.000 1.340 129 P CA -0.052 62.880 63.100 -0.280 0.000 0.799 129 P CB 1.061 32.670 31.700 -0.152 0.000 0.917 130 I N 4.008 124.251 120.570 -0.545 0.000 2.562 130 I HA 0.378 4.548 4.170 -0.000 0.000 0.301 130 I C 0.119 175.987 176.117 -0.414 0.000 1.003 130 I CA -1.288 59.682 61.300 -0.550 0.000 1.127 130 I CB 2.089 39.589 38.000 -0.835 0.000 1.304 130 I HN 0.170 nan 8.210 nan 0.000 0.446 131 L N 5.585 126.733 121.223 -0.126 0.000 2.298 131 L HA 0.463 4.802 4.340 -0.000 0.000 0.284 131 L C 0.275 177.182 176.870 0.061 0.000 1.013 131 L CA 0.023 54.863 54.840 0.001 0.000 0.824 131 L CB 1.274 43.317 42.059 -0.027 0.000 1.221 131 L HN 0.735 nan 8.230 nan 0.000 0.418 132 S N 6.177 121.969 115.700 0.154 0.000 2.600 132 S HA 0.624 5.094 4.470 -0.000 0.000 0.265 132 S C -2.409 171.978 174.600 -0.356 0.000 1.325 132 S CA -0.790 57.260 58.200 -0.250 0.000 1.002 132 S CB 0.451 63.576 63.200 -0.126 0.000 0.921 132 S HN 0.663 nan 8.310 nan 0.000 0.554 133 P HA 0.462 nan 4.420 nan 0.000 0.310 133 P C -1.353 175.817 177.300 -0.217 0.000 1.309 133 P CA -0.369 62.535 63.100 -0.327 0.000 0.769 133 P CB 0.649 32.134 31.700 -0.358 0.000 1.327 134 D N -0.964 119.346 120.400 -0.149 0.000 2.542 134 D HA 0.282 4.922 4.640 -0.000 0.000 0.252 134 D C -1.988 174.242 176.300 -0.117 0.000 1.222 134 D CA -2.287 51.653 54.000 -0.099 0.000 0.895 134 D CB 1.321 42.094 40.800 -0.044 0.000 1.207 134 D HN -0.066 nan 8.370 nan 0.000 0.558 135 P HA -0.138 nan 4.420 nan 0.000 0.219 135 P C 0.938 178.183 177.300 -0.091 0.000 1.144 135 P CA 1.130 64.080 63.100 -0.250 0.000 0.806 135 P CB 0.402 31.686 31.700 -0.693 0.000 0.771 136 A N -0.586 122.222 122.820 -0.020 0.000 1.897 136 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 136 A C 2.261 179.843 177.584 -0.003 0.000 1.181 136 A CA 1.639 53.686 52.037 0.017 0.000 0.620 136 A CB -0.830 18.195 19.000 0.042 0.000 0.821 136 A HN 0.146 nan 8.150 nan 0.000 0.443 137 K N -0.778 119.612 120.400 -0.018 0.000 2.078 137 K HA -0.026 4.293 4.320 -0.000 0.000 0.203 137 K C 0.289 176.874 176.600 -0.026 0.000 1.043 137 K CA 0.505 56.781 56.287 -0.019 0.000 0.960 137 K CB -0.024 32.463 32.500 -0.022 0.000 0.761 137 K HN 0.362 nan 8.250 nan 0.000 0.448 138 N N 1.634 120.307 118.700 -0.044 0.000 2.469 138 N HA 0.028 4.767 4.740 -0.000 0.000 0.239 138 N C -0.263 175.220 175.510 -0.045 0.000 1.053 138 N CA 0.036 53.059 53.050 -0.044 0.000 0.937 138 N CB 1.136 39.587 38.487 -0.059 0.000 1.163 138 N HN 0.065 nan 8.380 nan 0.000 0.509 139 K N 2.070 122.455 120.400 -0.026 0.000 2.555 139 K HA 0.053 4.373 4.320 -0.000 0.000 0.193 139 K C 0.543 177.136 176.600 -0.011 0.000 1.032 139 K CA 0.220 56.496 56.287 -0.018 0.000 1.004 139 K CB 0.168 32.666 32.500 -0.004 0.000 0.804 139 K HN 0.490 nan 8.250 nan 0.000 0.496 140 N N 0.897 119.589 118.700 -0.013 0.000 2.463 140 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 140 N C 0.604 176.119 175.510 0.008 0.000 1.078 140 N CA 0.286 53.335 53.050 -0.001 0.000 0.902 140 N CB 0.419 38.902 38.487 -0.006 0.000 0.970 140 N HN 0.096 nan 8.380 nan 0.000 0.451 141 V N -2.371 117.536 119.914 -0.013 0.000 2.628 141 V HA 0.733 4.853 4.120 -0.000 0.000 0.306 141 V C 0.085 176.162 176.094 -0.029 0.000 1.045 141 V CA -0.664 61.650 62.300 0.024 0.000 0.905 141 V CB 2.057 33.861 31.823 -0.031 0.000 0.997 141 V HN -0.088 nan 8.190 nan 0.000 0.436 142 S N 2.377 118.104 115.700 0.046 0.000 2.806 142 S HA 0.690 5.160 4.470 -0.000 0.000 0.315 142 S C -0.923 173.541 174.600 -0.226 0.000 1.127 142 S CA -0.628 57.481 58.200 -0.151 0.000 0.918 142 S CB 1.428 64.619 63.200 -0.015 0.000 1.240 142 S HN 0.732 nan 8.310 nan 0.000 0.552 143 Y N 2.102 122.416 120.300 0.024 0.000 2.623 143 Y HA 0.405 4.955 4.550 -0.000 0.000 0.341 143 Y C 0.129 175.964 175.900 -0.109 0.000 1.292 143 Y CA -0.166 57.924 58.100 -0.017 0.000 1.840 143 Y CB -0.733 37.715 38.460 -0.019 0.000 1.865 143 Y HN 0.208 nan 8.280 nan 0.000 0.440 144 L N 0.723 121.826 121.223 -0.199 0.000 2.260 144 L HA 0.546 4.886 4.340 -0.000 0.000 0.265 144 L C -0.060 176.508 176.870 -0.503 0.000 1.015 144 L CA -1.574 53.014 54.840 -0.420 0.000 0.826 144 L CB 1.586 43.233 42.059 -0.685 0.000 1.373 144 L HN 0.087 nan 8.230 nan 0.000 0.450 145 K N 0.667 120.816 120.400 -0.419 0.000 2.264 145 K HA 0.351 4.671 4.320 -0.000 0.000 0.277 145 K C -1.723 174.680 176.600 -0.328 0.000 1.067 145 K CA -0.326 55.798 56.287 -0.271 0.000 0.900 145 K CB 0.439 32.849 32.500 -0.149 0.000 1.124 145 K HN 0.280 nan 8.250 nan 0.000 0.469 146 Y N 4.592 124.851 120.300 -0.069 0.000 2.420 146 Y HA 0.348 4.898 4.550 -0.000 0.000 0.334 146 Y C -1.950 173.833 175.900 -0.195 0.000 1.094 146 Y CA -2.567 55.465 58.100 -0.114 0.000 1.126 146 Y CB 1.170 39.550 38.460 -0.134 0.000 1.217 146 Y HN 0.582 nan 8.280 nan 0.000 0.462 147 P HA 0.372 nan 4.420 nan 0.000 0.276 147 P C -0.840 176.175 177.300 -0.475 0.000 1.244 147 P CA -0.074 62.844 63.100 -0.303 0.000 0.801 147 P CB 1.756 33.247 31.700 -0.347 0.000 1.006 148 I N 2.016 122.234 120.570 -0.588 0.000 2.500 148 I HA 0.266 4.435 4.170 -0.000 0.000 0.286 148 I C -0.766 175.090 176.117 -0.435 0.000 1.063 148 I CA -0.825 60.209 61.300 -0.444 0.000 1.062 148 I CB 1.523 39.384 38.000 -0.231 0.000 1.223 148 I HN 0.247 nan 8.210 nan 0.000 0.435 149 Y N 6.115 126.433 120.300 0.031 0.000 2.360 149 Y HA 0.559 5.108 4.550 -0.001 0.000 0.337 149 Y C -0.419 175.571 175.900 0.150 0.000 1.039 149 Y CA -0.852 57.286 58.100 0.064 0.000 1.109 149 Y CB 1.441 39.915 38.460 0.024 0.000 1.201 149 Y HN 0.366 nan 8.280 nan 0.000 0.458 150 F N 1.319 121.347 119.950 0.131 0.000 2.576 150 F HA 0.877 5.404 4.527 -0.001 0.000 0.313 150 F C -0.528 175.296 175.800 0.041 0.000 1.078 150 F CA -1.343 56.696 58.000 0.064 0.000 0.921 150 F CB 2.282 41.291 39.000 0.016 0.000 1.232 150 F HN 0.512 nan 8.300 nan 0.000 0.459 151 G N 2.039 110.271 108.800 -0.947 0.000 2.739 151 G HA2 0.561 4.521 3.960 -0.000 0.000 0.291 151 G HA3 0.561 4.521 3.960 -0.000 0.000 0.291 151 G C -1.443 172.848 174.900 -1.016 0.000 1.478 151 G CA -0.541 44.084 45.100 -0.791 0.000 1.062 151 G HN 1.046 nan 8.290 nan 0.000 0.532 152 G N 0.124 108.266 108.800 -1.097 0.000 2.566 152 G HA2 0.558 4.517 3.960 -0.000 0.000 0.311 152 G HA3 0.558 4.517 3.960 -0.000 0.000 0.311 152 G C -1.263 173.523 174.900 -0.190 0.000 1.322 152 G CA -0.779 44.040 45.100 -0.468 0.000 0.969 152 G HN 0.751 nan 8.290 nan 0.000 0.490 153 N N -0.211 118.505 118.700 0.026 0.000 2.229 153 N HA 0.662 5.402 4.740 -0.000 0.000 0.298 153 N C -0.431 175.043 175.510 -0.060 0.000 1.114 153 N CA -0.905 52.155 53.050 0.016 0.000 0.776 153 N CB 1.770 40.185 38.487 -0.120 0.000 1.501 153 N HN 0.616 nan 8.380 nan 0.000 0.474 154 R N 2.214 122.661 120.500 -0.089 0.000 2.574 154 R HA 0.769 5.109 4.340 -0.000 0.000 0.288 154 R C -0.656 175.550 176.300 -0.156 0.000 1.004 154 R CA -0.551 55.451 56.100 -0.162 0.000 0.895 154 R CB 0.885 31.008 30.300 -0.294 0.000 1.191 154 R HN 0.798 nan 8.270 nan 0.000 0.444 155 G N 2.423 111.143 108.800 -0.134 0.000 2.650 155 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 155 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 155 G C -1.074 173.840 174.900 0.023 0.000 1.205 155 G CA -1.044 44.015 45.100 -0.068 0.000 0.781 155 G HN 0.683 nan 8.290 nan 0.000 0.648 156 R N 0.493 120.993 120.500 0.001 0.000 2.537 156 R HA 0.438 4.778 4.340 -0.000 0.000 0.280 156 R C 1.435 177.683 176.300 -0.087 0.000 1.058 156 R CA 0.455 56.534 56.100 -0.036 0.000 1.057 156 R CB 0.541 30.811 30.300 -0.050 0.000 0.973 156 R HN 0.978 nan 8.270 nan 0.000 0.438 157 G N 1.294 109.927 108.800 -0.279 0.000 2.684 157 G HA2 0.065 4.025 3.960 -0.000 0.000 0.255 157 G HA3 0.065 4.025 3.960 -0.000 0.000 0.255 157 G C 0.490 175.132 174.900 -0.430 0.000 1.219 157 G CA -0.509 44.179 45.100 -0.686 0.000 0.901 157 G HN 0.497 nan 8.290 nan 0.000 0.548 158 L N -0.195 120.782 121.223 -0.410 0.000 2.354 158 L HA 0.427 4.767 4.340 -0.000 0.000 0.212 158 L C 0.671 177.387 176.870 -0.257 0.000 1.091 158 L CA 0.815 55.496 54.840 -0.264 0.000 0.828 158 L CB 0.050 41.990 42.059 -0.199 0.000 0.973 158 L HN 0.421 nan 8.230 nan 0.000 0.461 159 V N -0.717 119.007 119.914 -0.317 0.000 2.888 159 V HA 0.419 4.539 4.120 -0.000 0.000 0.309 159 V C -1.115 174.786 176.094 -0.322 0.000 1.114 159 V CA -0.857 61.303 62.300 -0.233 0.000 0.940 159 V CB 1.830 33.571 31.823 -0.136 0.000 1.021 159 V HN 0.152 nan 8.190 nan 0.000 0.426 160 Y N 5.177 125.399 120.300 -0.129 0.000 2.326 160 Y HA 0.404 4.954 4.550 -0.000 0.000 0.324 160 Y C -1.282 174.449 175.900 -0.282 0.000 1.291 160 Y CA -1.306 56.661 58.100 -0.222 0.000 1.348 160 Y CB 0.556 38.917 38.460 -0.164 0.000 1.294 160 Y HN 0.467 nan 8.280 nan 0.000 0.525 161 P HA -0.235 nan 4.420 nan 0.000 0.218 161 P C 0.645 177.870 177.300 -0.126 0.000 1.154 161 P CA 2.199 65.144 63.100 -0.258 0.000 0.872 161 P CB 0.097 31.566 31.700 -0.386 0.000 0.790 162 D N -2.358 117.990 120.400 -0.086 0.000 2.328 162 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 162 D C 1.422 177.705 176.300 -0.029 0.000 1.066 162 D CA 0.620 54.586 54.000 -0.056 0.000 0.861 162 D CB -0.687 40.080 40.800 -0.056 0.000 0.912 162 D HN 0.282 nan 8.370 nan 0.000 0.521 163 G N 0.370 109.161 108.800 -0.015 0.000 2.258 163 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.233 163 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.233 163 G C 0.313 175.229 174.900 0.027 0.000 1.006 163 G CA 0.049 45.145 45.100 -0.007 0.000 0.620 163 G HN 0.455 nan 8.290 nan 0.000 0.511 164 K N 1.384 121.822 120.400 0.063 0.000 2.485 164 K HA 0.280 4.600 4.320 -0.000 0.000 0.277 164 K C 0.515 177.233 176.600 0.196 0.000 0.990 164 K CA 0.469 56.817 56.287 0.100 0.000 0.994 164 K CB 0.407 32.937 32.500 0.051 0.000 0.906 164 K HN 0.294 nan 8.250 nan 0.000 0.488 165 K N 1.261 121.748 120.400 0.145 0.000 2.118 165 K HA 0.125 4.445 4.320 -0.000 0.000 0.267 165 K C 0.331 177.085 176.600 0.256 0.000 0.991 165 K CA -0.478 55.875 56.287 0.109 0.000 0.916 165 K CB 1.409 33.888 32.500 -0.036 0.000 1.041 165 K HN 0.692 nan 8.250 nan 0.000 0.455 166 S N 0.531 116.332 115.700 0.169 0.000 2.671 166 S HA 0.084 4.554 4.470 -0.000 0.000 0.272 166 S C 0.790 175.540 174.600 0.250 0.000 1.174 166 S CA -0.639 57.709 58.200 0.247 0.000 1.004 166 S CB 0.519 63.712 63.200 -0.012 0.000 1.077 166 S HN 0.789 nan 8.310 nan 0.000 0.553 167 N N -0.302 118.533 118.700 0.225 0.000 2.280 167 N HA 0.007 4.747 4.740 -0.000 0.000 0.192 167 N C -0.090 175.534 175.510 0.189 0.000 1.109 167 N CA -0.057 53.139 53.050 0.244 0.000 0.855 167 N CB -0.706 37.865 38.487 0.141 0.000 0.974 167 N HN 0.547 nan 8.380 nan 0.000 0.482 168 N N 0.416 119.186 118.700 0.116 0.000 2.758 168 N HA 0.111 4.850 4.740 -0.000 0.000 0.293 168 N C -1.182 174.355 175.510 0.046 0.000 1.273 168 N CA -0.005 53.084 53.050 0.066 0.000 1.022 168 N CB -0.024 38.472 38.487 0.015 0.000 1.334 168 N HN 0.245 nan 8.380 nan 0.000 0.519 169 T N -1.475 113.136 114.554 0.095 0.000 2.693 169 T HA 0.393 4.743 4.350 -0.000 0.000 0.304 169 T C -0.942 173.795 174.700 0.062 0.000 1.471 169 T CA -0.679 61.436 62.100 0.025 0.000 0.993 169 T CB 0.264 69.086 68.868 -0.076 0.000 1.554 169 T HN -0.006 nan 8.240 nan 0.000 0.496 170 I N 2.024 122.578 120.570 -0.028 0.000 2.696 170 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 170 I C -0.830 175.186 176.117 -0.168 0.000 1.129 170 I CA -0.215 61.084 61.300 -0.002 0.000 1.410 170 I CB 0.407 38.394 38.000 -0.023 0.000 1.399 170 I HN 0.524 nan 8.210 nan 0.000 0.579 171 Y N 4.033 124.340 120.300 0.010 0.000 2.350 171 Y HA 0.375 4.925 4.550 -0.000 0.000 0.338 171 Y C 0.030 175.931 175.900 0.003 0.000 0.961 171 Y CA -0.841 57.266 58.100 0.012 0.000 1.100 171 Y CB 1.257 39.732 38.460 0.025 0.000 1.179 171 Y HN 0.476 nan 8.280 nan 0.000 0.454 172 N N 1.605 120.340 118.700 0.059 0.000 2.417 172 N HA 0.557 5.296 4.740 -0.000 0.000 0.300 172 N C -0.686 174.855 175.510 0.053 0.000 1.102 172 N CA -0.747 52.327 53.050 0.039 0.000 0.886 172 N CB 2.006 40.492 38.487 -0.003 0.000 1.203 172 N HN 0.695 nan 8.380 nan 0.000 0.496 173 A N 0.713 123.555 122.820 0.037 0.000 2.524 173 A HA 0.115 4.434 4.320 -0.000 0.000 0.250 173 A C 1.394 178.993 177.584 0.025 0.000 1.078 173 A CA -0.130 51.926 52.037 0.032 0.000 0.761 173 A CB -0.120 18.891 19.000 0.017 0.000 1.012 173 A HN 0.751 nan 8.150 nan 0.000 0.500 174 S N 1.915 117.633 115.700 0.030 0.000 2.442 174 S HA 0.261 4.731 4.470 -0.000 0.000 0.236 174 S C 0.755 175.363 174.600 0.014 0.000 1.007 174 S CA 0.880 59.094 58.200 0.022 0.000 0.965 174 S CB -0.329 62.888 63.200 0.027 0.000 0.773 174 S HN 2.004 nan 8.310 nan 0.000 0.504 175 A N 0.107 122.935 122.820 0.012 0.000 2.574 175 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 175 A C -0.336 177.251 177.584 0.006 0.000 1.062 175 A CA -0.495 51.547 52.037 0.008 0.000 0.686 175 A CB 0.841 19.846 19.000 0.008 0.000 1.285 175 A HN 0.830 nan 8.150 nan 0.000 0.403 176 A N 0.194 123.016 122.820 0.004 0.000 2.386 176 A HA 0.802 5.121 4.320 -0.000 0.000 0.248 176 A C 0.876 178.461 177.584 0.002 0.000 1.082 176 A CA 0.833 52.872 52.037 0.002 0.000 0.789 176 A CB 0.136 19.137 19.000 0.001 0.000 1.025 176 A HN 2.782 nan 8.150 nan 0.000 0.490 177 G N 0.233 109.034 108.800 0.001 0.000 2.351 177 G HA2 0.380 4.339 3.960 -0.000 0.000 0.279 177 G HA3 0.380 4.339 3.960 -0.000 0.000 0.279 177 G C -1.097 173.802 174.900 -0.001 0.000 1.297 177 G CA -0.268 44.833 45.100 0.000 0.000 0.886 177 G HN 0.849 nan 8.290 nan 0.000 0.493 178 K N 0.190 120.590 120.400 -0.001 0.000 2.244 178 K HA 0.654 4.974 4.320 -0.000 0.000 0.260 178 K C -0.143 176.455 176.600 -0.003 0.000 0.951 178 K CA -0.845 55.441 56.287 -0.003 0.000 0.826 178 K CB 1.235 33.733 32.500 -0.002 0.000 1.108 178 K HN 0.387 nan 8.250 nan 0.000 0.433 179 I N 5.907 126.473 120.570 -0.006 0.000 2.494 179 I HA -0.058 4.112 4.170 -0.000 0.000 0.289 179 I C 1.121 177.234 176.117 -0.006 0.000 1.106 179 I CA -0.084 61.211 61.300 -0.008 0.000 1.369 179 I CB 0.630 38.620 38.000 -0.017 0.000 1.410 179 I HN 0.526 nan 8.210 nan 0.000 0.523 180 V N 3.106 123.019 119.914 -0.002 0.000 3.605 180 V HA 0.603 4.723 4.120 -0.000 0.000 0.284 180 V C 0.560 176.656 176.094 0.003 0.000 1.386 180 V CA 0.129 62.429 62.300 0.000 0.000 1.053 180 V CB 0.147 31.971 31.823 0.002 0.000 0.857 180 V HN 0.691 nan 8.190 nan 0.000 0.436 181 A N 0.488 123.311 122.820 0.004 0.000 2.512 181 A HA 0.820 5.140 4.320 -0.000 0.000 0.294 181 A C -1.255 176.338 177.584 0.014 0.000 1.054 181 A CA -0.306 51.737 52.037 0.010 0.000 0.756 181 A CB 1.303 20.312 19.000 0.014 0.000 1.293 181 A HN 0.287 nan 8.150 nan 0.000 0.395 182 I N 2.301 122.884 120.570 0.022 0.000 2.476 182 I HA 0.424 4.594 4.170 -0.000 0.000 0.281 182 I C -0.124 176.043 176.117 0.085 0.000 1.040 182 I CA -0.226 61.096 61.300 0.038 0.000 1.094 182 I CB 2.175 40.169 38.000 -0.009 0.000 1.219 182 I HN 0.644 nan 8.210 nan 0.000 0.450 183 T N 4.462 119.083 114.554 0.111 0.000 2.887 183 T HA 0.665 5.015 4.350 -0.000 0.000 0.288 183 T C -0.103 174.678 174.700 0.136 0.000 1.021 183 T CA -0.480 61.683 62.100 0.106 0.000 1.000 183 T CB 1.529 70.430 68.868 0.055 0.000 1.034 183 T HN 0.582 nan 8.240 nan 0.000 0.467 184 A N 5.023 127.888 122.820 0.075 0.000 2.500 184 A HA 0.288 4.608 4.320 -0.000 0.000 0.285 184 A C 1.594 179.130 177.584 -0.080 0.000 1.183 184 A CA -0.307 51.695 52.037 -0.058 0.000 0.851 184 A CB -0.790 18.153 19.000 -0.095 0.000 1.091 184 A HN 1.047 nan 8.150 nan 0.000 0.521 185 L N 3.576 124.743 121.223 -0.094 0.000 2.040 185 L HA -0.204 4.136 4.340 -0.000 0.000 0.228 185 L C 1.209 178.032 176.870 -0.078 0.000 1.092 185 L CA 2.548 57.347 54.840 -0.069 0.000 0.805 185 L CB -0.465 41.542 42.059 -0.087 0.000 0.905 185 L HN 0.531 nan 8.230 nan 0.000 0.443 186 S N -1.493 114.137 115.700 -0.117 0.000 2.593 186 S HA 0.207 4.676 4.470 -0.000 0.000 0.297 186 S C 0.715 175.260 174.600 -0.092 0.000 1.112 186 S CA -0.350 57.795 58.200 -0.092 0.000 1.043 186 S CB 1.898 65.041 63.200 -0.094 0.000 1.054 186 S HN 0.384 nan 8.310 nan 0.000 0.516 187 E N 1.255 121.417 120.200 -0.064 0.000 2.014 187 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 187 E C 0.845 177.409 176.600 -0.060 0.000 0.980 187 E CA 0.817 57.184 56.400 -0.054 0.000 0.807 187 E CB 0.059 29.738 29.700 -0.035 0.000 0.770 187 E HN 0.303 nan 8.360 nan 0.000 0.451 188 K N 0.262 120.631 120.400 -0.051 0.000 2.361 188 K HA 0.079 4.398 4.320 -0.000 0.000 0.194 188 K C 1.419 177.985 176.600 -0.056 0.000 1.032 188 K CA 0.343 56.602 56.287 -0.047 0.000 1.048 188 K CB 0.449 32.930 32.500 -0.032 0.000 0.842 188 K HN 0.086 nan 8.250 nan 0.000 0.526 189 K N 0.476 120.836 120.400 -0.067 0.000 2.374 189 K HA 0.132 4.452 4.320 -0.000 0.000 0.196 189 K C 0.563 177.099 176.600 -0.106 0.000 1.023 189 K CA 0.329 56.573 56.287 -0.071 0.000 1.103 189 K CB 0.693 33.159 32.500 -0.057 0.000 0.848 189 K HN 0.195 nan 8.250 nan 0.000 0.528 190 G N 0.774 109.483 108.800 -0.152 0.000 2.796 190 G HA2 0.135 4.094 3.960 -0.000 0.000 0.571 190 G HA3 0.135 4.094 3.960 -0.000 0.000 0.571 190 G C 0.035 174.744 174.900 -0.318 0.000 1.370 190 G CA -0.659 44.289 45.100 -0.253 0.000 0.856 190 G HN 0.602 nan 8.290 nan 0.000 0.538 191 G N -2.486 105.993 108.800 -0.535 0.000 2.555 191 G HA2 0.549 4.508 3.960 -0.000 0.000 0.686 191 G HA3 0.549 4.508 3.960 -0.000 0.000 0.686 191 G C -0.721 173.761 174.900 -0.697 0.000 1.275 191 G CA 0.120 44.939 45.100 -0.468 0.000 0.871 191 G HN 1.855 nan 8.290 nan 0.000 0.603 192 F N -0.345 119.560 119.950 -0.074 0.000 2.643 192 F HA 0.718 5.244 4.527 -0.000 0.000 0.314 192 F C 0.176 175.943 175.800 -0.055 0.000 1.096 192 F CA -0.801 57.166 58.000 -0.056 0.000 0.953 192 F CB 2.451 41.420 39.000 -0.053 0.000 1.345 192 F HN 0.474 nan 8.300 nan 0.000 0.468 193 E N 1.430 121.746 120.200 0.193 0.000 2.255 193 E HA 0.508 4.857 4.350 -0.000 0.000 0.256 193 E C -1.623 175.025 176.600 0.080 0.000 0.887 193 E CA -0.597 55.859 56.400 0.093 0.000 0.782 193 E CB 2.666 32.399 29.700 0.056 0.000 1.214 193 E HN 0.262 nan 8.360 nan 0.000 0.417 194 V N 2.467 122.411 119.914 0.050 0.000 2.370 194 V HA 0.238 4.358 4.120 -0.000 0.000 0.283 194 V C -0.046 176.059 176.094 0.019 0.000 1.023 194 V CA -0.624 61.688 62.300 0.020 0.000 0.857 194 V CB 1.567 33.387 31.823 -0.005 0.000 0.985 194 V HN 0.556 nan 8.190 nan 0.000 0.443 195 S N 6.278 121.986 115.700 0.014 0.000 2.422 195 S HA 0.594 5.064 4.470 -0.000 0.000 0.298 195 S C -0.185 174.419 174.600 0.007 0.000 1.118 195 S CA -0.316 57.892 58.200 0.012 0.000 1.083 195 S CB 0.453 63.660 63.200 0.012 0.000 0.971 195 S HN 0.540 nan 8.310 nan 0.000 0.478 196 I N 2.841 123.416 120.570 0.008 0.000 2.312 196 I HA 0.259 4.429 4.170 -0.000 0.000 0.290 196 I C 0.482 176.602 176.117 0.005 0.000 1.008 196 I CA -0.309 60.994 61.300 0.005 0.000 1.226 196 I CB 1.100 39.105 38.000 0.007 0.000 1.371 196 I HN 0.569 nan 8.210 nan 0.000 0.468 197 E N 7.942 128.143 120.200 0.003 0.000 2.001 197 E HA 0.206 4.555 4.350 -0.000 0.000 0.279 197 E C -0.245 176.356 176.600 0.002 0.000 1.045 197 E CA -0.543 55.858 56.400 0.003 0.000 0.833 197 E CB 0.691 30.392 29.700 0.002 0.000 1.077 197 E HN 0.457 nan 8.360 nan 0.000 0.397 198 K N 1.714 122.116 120.400 0.003 0.000 2.213 198 K HA -0.001 4.319 4.320 -0.000 0.000 0.243 198 K C 1.209 177.810 176.600 0.001 0.000 1.085 198 K CA 0.348 56.636 56.287 0.002 0.000 0.818 198 K CB 0.176 32.677 32.500 0.003 0.000 1.106 198 K HN 0.557 nan 8.250 nan 0.000 0.520 199 A N 1.351 124.172 122.820 0.001 0.000 1.873 199 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 199 A C 1.123 178.707 177.584 0.001 0.000 1.186 199 A CA 1.895 53.933 52.037 0.001 0.000 0.616 199 A CB -0.932 18.069 19.000 0.000 0.000 0.823 199 A HN 0.837 nan 8.150 nan 0.000 0.442 200 N N -0.619 118.082 118.700 0.001 0.000 3.111 200 N HA 0.362 5.101 4.740 -0.000 0.000 0.302 200 N C 0.900 176.411 175.510 0.001 0.000 1.317 200 N CA 0.809 53.859 53.050 0.001 0.000 1.151 200 N CB -0.260 38.228 38.487 0.001 0.000 1.456 200 N HN 0.541 nan 8.380 nan 0.000 0.547 201 G N -0.281 108.520 108.800 0.001 0.000 2.650 201 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.245 201 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.245 201 G C 0.115 175.016 174.900 0.002 0.000 1.044 201 G CA 0.754 45.855 45.100 0.002 0.000 0.669 201 G HN 0.595 nan 8.290 nan 0.000 0.548 202 E N -0.020 120.182 120.200 0.002 0.000 2.467 202 E HA 0.343 4.692 4.350 -0.000 0.000 0.264 202 E C -0.188 176.415 176.600 0.004 0.000 1.020 202 E CA 0.477 56.879 56.400 0.003 0.000 0.945 202 E CB 1.161 30.863 29.700 0.003 0.000 0.942 202 E HN 0.222 nan 8.360 nan 0.000 0.449 203 V N 3.151 123.068 119.914 0.005 0.000 2.577 203 V HA 0.259 4.378 4.120 -0.000 0.000 0.303 203 V C -0.182 175.916 176.094 0.008 0.000 1.042 203 V CA -0.823 61.481 62.300 0.006 0.000 0.872 203 V CB 1.610 33.437 31.823 0.006 0.000 0.998 203 V HN 0.512 nan 8.190 nan 0.000 0.423 204 V N 3.246 123.165 119.914 0.009 0.000 2.667 204 V HA 0.855 4.975 4.120 -0.000 0.000 0.308 204 V C -0.531 175.572 176.094 0.015 0.000 1.048 204 V CA -0.685 61.622 62.300 0.012 0.000 0.928 204 V CB 1.974 33.805 31.823 0.013 0.000 1.004 204 V HN 0.494 nan 8.190 nan 0.000 0.444 205 V N 3.026 122.951 119.914 0.018 0.000 2.384 205 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 205 V C -0.753 175.358 176.094 0.029 0.000 1.020 205 V CA -0.214 62.099 62.300 0.022 0.000 0.850 205 V CB 1.346 33.181 31.823 0.020 0.000 0.987 205 V HN 1.032 nan 8.190 nan 0.000 0.436 206 D N 3.756 124.177 120.400 0.035 0.000 2.198 206 D HA 0.435 5.075 4.640 -0.000 0.000 0.245 206 D C -0.186 176.142 176.300 0.045 0.000 1.079 206 D CA -0.246 53.783 54.000 0.049 0.000 0.854 206 D CB 1.300 42.135 40.800 0.058 0.000 1.148 206 D HN 0.406 nan 8.370 nan 0.000 0.456 207 K N 2.153 122.579 120.400 0.044 0.000 2.213 207 K HA 0.545 4.865 4.320 -0.000 0.000 0.270 207 K C -0.428 176.147 176.600 -0.042 0.000 1.002 207 K CA -0.502 55.795 56.287 0.016 0.000 0.868 207 K CB 1.559 34.067 32.500 0.014 0.000 1.093 207 K HN 0.340 nan 8.250 nan 0.000 0.454 208 I N 5.570 126.090 120.570 -0.083 0.000 2.389 208 I HA 0.304 4.473 4.170 -0.000 0.000 0.288 208 I C -2.002 173.982 176.117 -0.220 0.000 0.999 208 I CA -2.513 58.613 61.300 -0.290 0.000 1.129 208 I CB 1.821 39.730 38.000 -0.152 0.000 1.288 208 I HN 0.432 nan 8.210 nan 0.000 0.444 209 P HA 0.155 nan 4.420 nan 0.000 0.274 209 P C -0.643 176.577 177.300 -0.134 0.000 1.256 209 P CA -0.395 62.603 63.100 -0.171 0.000 0.795 209 P CB 0.862 32.492 31.700 -0.116 0.000 1.038 210 A N 0.100 122.854 122.820 -0.110 0.000 2.401 210 A HA 0.558 4.877 4.320 -0.000 0.000 0.259 210 A C 1.107 178.675 177.584 -0.027 0.000 1.103 210 A CA 0.744 52.721 52.037 -0.101 0.000 0.789 210 A CB -0.754 18.173 19.000 -0.121 0.000 1.035 210 A HN 0.818 nan 8.150 nan 0.000 0.491 211 G N 1.926 110.734 108.800 0.013 0.000 3.826 211 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.194 211 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.194 211 G C -2.477 172.470 174.900 0.079 0.000 2.087 211 G CA 0.118 45.245 45.100 0.045 0.000 1.230 211 G HN 0.798 nan 8.290 nan 0.000 0.393 212 P HA 0.419 nan 4.420 nan 0.000 0.274 212 P C -1.265 176.120 177.300 0.142 0.000 1.237 212 P CA 0.118 63.289 63.100 0.118 0.000 0.793 212 P CB 1.082 32.874 31.700 0.153 0.000 0.977 213 D N 0.907 121.370 120.400 0.106 0.000 2.175 213 D HA 0.322 4.962 4.640 -0.000 0.000 0.248 213 D C 0.379 176.673 176.300 -0.010 0.000 1.047 213 D CA -0.377 53.675 54.000 0.087 0.000 0.883 213 D CB 1.267 42.103 40.800 0.059 0.000 1.180 213 D HN 0.235 nan 8.370 nan 0.000 0.438 214 L N 1.763 122.890 121.223 -0.160 0.000 2.417 214 L HA 0.259 4.599 4.340 -0.000 0.000 0.268 214 L C 1.439 178.219 176.870 -0.149 0.000 1.158 214 L CA -0.171 54.500 54.840 -0.281 0.000 0.819 214 L CB 0.698 42.374 42.059 -0.638 0.000 1.112 214 L HN 0.451 nan 8.230 nan 0.000 0.458 215 I N 0.468 120.974 120.570 -0.107 0.000 4.225 215 I HA 0.205 4.375 4.170 -0.000 0.000 0.327 215 I C -0.189 175.890 176.117 -0.064 0.000 1.422 215 I CA -0.396 60.866 61.300 -0.063 0.000 1.150 215 I CB 0.787 38.769 38.000 -0.030 0.000 1.192 215 I HN 0.229 nan 8.210 nan 0.000 0.440 216 V N -1.032 118.826 119.914 -0.092 0.000 2.628 216 V HA 0.608 4.728 4.120 -0.000 0.000 0.306 216 V C -0.377 175.665 176.094 -0.086 0.000 1.045 216 V CA -0.719 61.536 62.300 -0.074 0.000 0.905 216 V CB 1.665 33.448 31.823 -0.067 0.000 0.997 216 V HN 0.156 nan 8.190 nan 0.000 0.436 217 K N 1.677 122.043 120.400 -0.057 0.000 2.156 217 K HA 0.457 4.777 4.320 -0.000 0.000 0.254 217 K C -0.330 176.247 176.600 -0.038 0.000 0.950 217 K CA -0.719 55.538 56.287 -0.050 0.000 0.849 217 K CB 2.342 34.822 32.500 -0.034 0.000 1.100 217 K HN 0.881 nan 8.250 nan 0.000 0.434 218 E N 0.076 120.257 120.200 -0.033 0.000 2.529 218 E HA -0.052 4.298 4.350 -0.000 0.000 0.259 218 E C 0.622 177.213 176.600 -0.015 0.000 0.966 218 E CA 1.240 57.628 56.400 -0.021 0.000 0.937 218 E CB 0.163 29.856 29.700 -0.012 0.000 0.923 218 E HN 0.821 nan 8.360 nan 0.000 0.468 219 G N 3.223 112.015 108.800 -0.012 0.000 2.176 219 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.232 219 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.232 219 G C 0.142 175.036 174.900 -0.010 0.000 0.986 219 G CA 0.250 45.345 45.100 -0.009 0.000 0.643 219 G HN 0.565 nan 8.290 nan 0.000 0.522 220 Q N 0.851 120.643 119.800 -0.013 0.000 2.243 220 Q HA 0.566 4.906 4.340 -0.000 0.000 0.252 220 Q C 0.056 176.049 176.000 -0.011 0.000 0.909 220 Q CA 0.156 55.951 55.803 -0.013 0.000 0.922 220 Q CB 0.968 29.696 28.738 -0.018 0.000 1.215 220 Q HN 0.234 nan 8.270 nan 0.000 0.427 221 T N 2.051 116.600 114.554 -0.008 0.000 2.909 221 T HA 0.563 4.913 4.350 -0.000 0.000 0.286 221 T C -0.684 174.012 174.700 -0.006 0.000 1.002 221 T CA -0.483 61.614 62.100 -0.006 0.000 1.074 221 T CB 0.758 69.623 68.868 -0.004 0.000 0.984 221 T HN 0.469 nan 8.240 nan 0.000 0.495 222 V N 2.586 122.497 119.914 -0.005 0.000 3.007 222 V HA 0.648 4.768 4.120 -0.000 0.000 0.311 222 V C -0.790 175.302 176.094 -0.002 0.000 1.120 222 V CA -1.169 61.128 62.300 -0.004 0.000 0.980 222 V CB 1.834 33.654 31.823 -0.005 0.000 1.033 222 V HN 0.930 nan 8.190 nan 0.000 0.429 223 Q N 2.003 121.802 119.800 -0.002 0.000 2.260 223 Q HA 0.714 5.054 4.340 -0.000 0.000 0.242 223 Q C 0.398 176.398 176.000 0.000 0.000 0.932 223 Q CA -0.252 55.551 55.803 -0.001 0.000 0.891 223 Q CB 1.828 30.565 28.738 -0.002 0.000 1.222 223 Q HN 1.219 nan 8.270 nan 0.000 0.453 224 A N 2.005 124.825 122.820 0.000 0.000 2.520 224 A HA -0.029 4.290 4.320 -0.000 0.000 0.235 224 A C 0.234 177.818 177.584 0.000 0.000 1.065 224 A CA 0.262 52.300 52.037 0.001 0.000 0.764 224 A CB -0.006 18.994 19.000 0.001 0.000 1.002 224 A HN 0.965 nan 8.150 nan 0.000 0.502 225 D N -0.978 119.423 120.400 0.001 0.000 3.077 225 D HA -0.178 4.462 4.640 -0.000 0.000 0.217 225 D C 0.356 176.655 176.300 -0.002 0.000 1.162 225 D CA 1.697 55.695 54.000 -0.002 0.000 0.943 225 D CB -1.215 39.581 40.800 -0.007 0.000 1.122 225 D HN 0.889 nan 8.370 nan 0.000 0.413 226 Q N 1.160 120.960 119.800 0.001 0.000 2.293 226 Q HA 0.267 4.606 4.340 -0.000 0.000 0.251 226 Q C -2.383 173.621 176.000 0.006 0.000 0.930 226 Q CA -1.331 54.473 55.803 0.001 0.000 0.893 226 Q CB 1.317 30.055 28.738 -0.000 0.000 1.215 226 Q HN -0.044 nan 8.270 nan 0.000 0.425 227 P HA -0.032 nan 4.420 nan 0.000 0.267 227 P C -0.298 177.012 177.300 0.017 0.000 1.205 227 P CA 0.470 63.579 63.100 0.015 0.000 0.765 227 P CB 0.720 32.426 31.700 0.010 0.000 0.828 228 L N 1.883 123.128 121.223 0.036 0.000 2.556 228 L HA 0.126 4.465 4.340 -0.000 0.000 0.226 228 L C 1.483 178.355 176.870 0.003 0.000 1.089 228 L CA 0.608 55.456 54.840 0.013 0.000 0.864 228 L CB -0.122 41.953 42.059 0.025 0.000 1.067 228 L HN 0.485 nan 8.230 nan 0.000 0.477 229 T N -3.317 111.267 114.554 0.050 0.000 2.864 229 T HA 0.338 4.688 4.350 -0.000 0.000 0.289 229 T C -0.239 174.493 174.700 0.053 0.000 1.082 229 T CA -0.963 61.168 62.100 0.051 0.000 1.009 229 T CB 1.935 70.876 68.868 0.122 0.000 1.234 229 T HN 0.060 nan 8.240 nan 0.000 0.526 230 N N 0.937 119.668 118.700 0.051 0.000 2.364 230 N HA 0.167 4.907 4.740 -0.000 0.000 0.264 230 N C -0.761 174.785 175.510 0.059 0.000 1.263 230 N CA -0.559 52.518 53.050 0.044 0.000 0.959 230 N CB 0.211 38.722 38.487 0.040 0.000 1.204 230 N HN 0.681 nan 8.380 nan 0.000 0.550 231 N N 0.400 119.126 118.700 0.044 0.000 2.558 231 N HA 0.248 4.988 4.740 -0.000 0.000 0.242 231 N C -1.823 173.713 175.510 0.043 0.000 0.979 231 N CA -1.901 51.173 53.050 0.040 0.000 0.931 231 N CB 0.930 39.430 38.487 0.021 0.000 1.122 231 N HN 0.432 nan 8.380 nan 0.000 0.508 232 P HA -0.081 nan 4.420 nan 0.000 0.226 232 P C 0.114 177.437 177.300 0.039 0.000 1.153 232 P CA 0.252 63.383 63.100 0.052 0.000 0.777 232 P CB 0.234 31.974 31.700 0.066 0.000 0.794 233 N N 1.347 120.065 118.700 0.030 0.000 2.357 233 N HA 0.004 4.744 4.740 -0.000 0.000 0.257 233 N C 0.727 176.252 175.510 0.025 0.000 1.250 233 N CA 0.434 53.496 53.050 0.021 0.000 0.862 233 N CB 0.368 38.861 38.487 0.010 0.000 1.066 233 N HN -0.107 nan 8.380 nan 0.000 0.468 234 V N 0.442 120.369 119.914 0.022 0.000 3.337 234 V HA 0.552 4.672 4.120 -0.000 0.000 0.307 234 V C 0.910 177.014 176.094 0.018 0.000 1.505 234 V CA 0.119 62.437 62.300 0.031 0.000 1.072 234 V CB 0.017 31.865 31.823 0.042 0.000 0.929 234 V HN 0.528 nan 8.190 nan 0.000 0.455 235 G N -0.254 108.545 108.800 -0.002 0.000 2.857 235 G HA2 0.844 4.803 3.960 -0.000 0.000 0.217 235 G HA3 0.844 4.803 3.960 -0.000 0.000 0.217 235 G C -0.080 174.831 174.900 0.019 0.000 1.357 235 G CA -0.506 44.575 45.100 -0.032 0.000 1.033 235 G HN 1.268 nan 8.290 nan 0.000 0.571 236 G N -2.256 106.561 108.800 0.028 0.000 2.355 236 G HA2 0.479 4.439 3.960 -0.000 0.000 0.296 236 G HA3 0.479 4.439 3.960 -0.000 0.000 0.296 236 G C -2.050 172.910 174.900 0.099 0.000 1.507 236 G CA -0.658 44.487 45.100 0.075 0.000 0.823 236 G HN 0.797 nan 8.290 nan 0.000 0.569 237 F N 0.526 120.450 119.950 -0.043 0.000 2.507 237 F HA 0.876 5.402 4.527 -0.000 0.000 0.327 237 F C 0.341 176.097 175.800 -0.074 0.000 1.068 237 F CA -0.026 57.919 58.000 -0.093 0.000 0.965 237 F CB 2.360 41.309 39.000 -0.084 0.000 1.192 237 F HN 0.923 nan 8.300 nan 0.000 0.476 238 G N 3.574 111.665 108.800 -1.182 0.000 2.733 238 G HA2 0.503 4.462 3.960 -0.000 0.000 0.297 238 G HA3 0.503 4.462 3.960 -0.000 0.000 0.297 238 G C -2.191 172.099 174.900 -1.016 0.000 1.422 238 G CA -0.783 43.850 45.100 -0.780 0.000 0.942 238 G HN 0.650 nan 8.290 nan 0.000 0.510 239 Q N -0.793 118.683 119.800 -0.540 0.000 2.359 239 Q HA 0.808 5.148 4.340 -0.000 0.000 0.275 239 Q C -0.611 175.321 176.000 -0.114 0.000 1.082 239 Q CA -1.022 54.571 55.803 -0.351 0.000 0.849 239 Q CB 2.748 31.393 28.738 -0.154 0.000 1.377 239 Q HN 0.958 nan 8.270 nan 0.000 0.452 240 A N 1.087 123.918 122.820 0.017 0.000 2.589 240 A HA 0.555 4.874 4.320 -0.000 0.000 0.296 240 A C -1.784 175.899 177.584 0.164 0.000 1.062 240 A CA -0.573 51.532 52.037 0.112 0.000 0.686 240 A CB 2.025 21.137 19.000 0.186 0.000 1.282 240 A HN 0.719 nan 8.150 nan 0.000 0.404 241 E N 0.512 120.784 120.200 0.121 0.000 2.266 241 E HA 0.723 5.072 4.350 -0.000 0.000 0.268 241 E C -0.762 175.844 176.600 0.010 0.000 0.879 241 E CA -0.309 56.150 56.400 0.097 0.000 0.762 241 E CB 2.169 31.968 29.700 0.164 0.000 1.199 241 E HN 0.767 nan 8.360 nan 0.000 0.422 242 T N 1.672 116.185 114.554 -0.069 0.000 2.681 242 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 242 T C -1.731 172.890 174.700 -0.131 0.000 1.157 242 T CA -0.505 61.550 62.100 -0.074 0.000 1.025 242 T CB 1.371 70.206 68.868 -0.055 0.000 1.441 242 T HN 0.672 nan 8.240 nan 0.000 0.504 243 E N 0.406 120.544 120.200 -0.103 0.000 2.446 243 E HA 0.766 5.116 4.350 -0.000 0.000 0.276 243 E C -1.555 174.987 176.600 -0.097 0.000 0.969 243 E CA -1.010 55.323 56.400 -0.111 0.000 0.800 243 E CB 2.326 31.974 29.700 -0.087 0.000 1.341 243 E HN 0.624 nan 8.360 nan 0.000 0.460 244 I N 1.157 121.671 120.570 -0.094 0.000 2.743 244 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 244 I C -1.761 174.322 176.117 -0.056 0.000 1.343 244 I CA -0.971 60.273 61.300 -0.093 0.000 1.038 244 I CB 2.125 40.038 38.000 -0.146 0.000 1.311 244 I HN 0.484 nan 8.210 nan 0.000 0.426 245 V N 7.029 126.909 119.914 -0.056 0.000 2.439 245 V HA 0.309 4.429 4.120 -0.000 0.000 0.282 245 V C -0.232 175.872 176.094 0.016 0.000 1.039 245 V CA -0.571 61.707 62.300 -0.037 0.000 0.913 245 V CB 1.534 33.331 31.823 -0.044 0.000 0.983 245 V HN 0.470 nan 8.190 nan 0.000 0.460 246 L N 6.075 127.341 121.223 0.072 0.000 2.268 246 L HA 0.389 4.728 4.340 -0.000 0.000 0.289 246 L C 0.336 177.312 176.870 0.177 0.000 1.064 246 L CA 0.434 55.361 54.840 0.146 0.000 0.824 246 L CB 0.757 42.944 42.059 0.213 0.000 1.202 246 L HN 0.688 nan 8.230 nan 0.000 0.433 247 Q N 3.495 123.370 119.800 0.126 0.000 2.394 247 Q HA 0.120 4.459 4.340 -0.000 0.000 0.248 247 Q C -0.219 175.862 176.000 0.135 0.000 0.992 247 Q CA 0.245 56.103 55.803 0.091 0.000 0.888 247 Q CB 0.688 29.437 28.738 0.018 0.000 1.257 247 Q HN 0.647 nan 8.270 nan 0.000 0.462 248 N N 2.506 121.121 118.700 -0.142 0.000 2.800 248 N HA 0.225 4.965 4.740 -0.000 0.000 0.240 248 N C -2.297 173.034 175.510 -0.300 0.000 1.096 248 N CA -1.564 51.134 53.050 -0.587 0.000 0.877 248 N CB 0.720 38.583 38.487 -1.040 0.000 1.138 248 N HN 0.381 nan 8.380 nan 0.000 0.509 249 P HA 0.005 nan 4.420 nan 0.000 0.261 249 P C -0.314 176.921 177.300 -0.108 0.000 1.183 249 P CA -0.149 62.895 63.100 -0.093 0.000 0.761 249 P CB 0.793 32.470 31.700 -0.039 0.000 0.785 250 A N 4.850 127.618 122.820 -0.087 0.000 2.483 250 A HA 0.288 4.607 4.320 -0.000 0.000 0.238 250 A C 0.593 178.144 177.584 -0.055 0.000 1.070 250 A CA 0.030 52.022 52.037 -0.076 0.000 0.770 250 A CB -0.152 18.813 19.000 -0.058 0.000 1.008 250 A HN 0.706 nan 8.150 nan 0.000 0.497 251 R N 0.000 120.470 120.500 -0.050 0.000 2.786 251 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 251 R CA 0.000 56.080 56.100 -0.033 0.000 0.921 251 R CB 0.000 30.285 30.300 -0.025 0.000 0.687 251 R HN 0.000 nan 8.270 nan 0.000 0.535