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 1e3w_1_D DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TTLPDKVRNF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.587 174.600 -0.022 0.000 1.055 7 S CA 0.000 58.190 58.200 -0.018 0.000 1.107 7 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 8 V N 2.160 122.059 119.914 -0.026 0.000 3.483 8 V HA 0.500 4.620 4.120 0.000 0.000 0.301 8 V C 0.721 176.797 176.094 -0.029 0.000 1.389 8 V CA -0.055 62.227 62.300 -0.030 0.000 1.101 8 V CB -0.336 31.465 31.823 -0.037 0.000 0.971 8 V HN 0.729 nan 8.190 nan 0.000 0.434 9 K N 1.456 121.842 120.400 -0.023 0.000 2.484 9 K HA 0.349 4.669 4.320 0.000 0.000 0.280 9 K C 1.328 177.915 176.600 -0.023 0.000 1.013 9 K CA 1.205 57.479 56.287 -0.022 0.000 1.029 9 K CB 0.151 32.643 32.500 -0.014 0.000 0.902 9 K HN 0.783 nan 8.250 nan 0.000 0.481 10 G N 3.321 112.103 108.800 -0.030 0.000 2.253 10 G HA2 -0.267 3.693 3.960 0.000 0.000 0.251 10 G HA3 -0.267 3.693 3.960 0.000 0.000 0.251 10 G C 0.189 175.067 174.900 -0.037 0.000 0.998 10 G CA 0.192 45.275 45.100 -0.027 0.000 0.621 10 G HN 0.535 nan 8.290 nan 0.000 0.524 11 L N 0.943 122.140 121.223 -0.043 0.000 2.452 11 L HA 0.502 4.842 4.340 0.000 0.000 0.267 11 L C 0.709 177.533 176.870 -0.077 0.000 1.188 11 L CA -0.628 54.185 54.840 -0.045 0.000 0.821 11 L CB 1.227 43.263 42.059 -0.039 0.000 1.102 11 L HN -0.031 nan 8.230 nan 0.000 0.470 12 V N 2.102 121.976 119.914 -0.065 0.000 2.347 12 V HA 0.544 4.664 4.120 0.000 0.000 0.280 12 V C 0.286 176.339 176.094 -0.069 0.000 1.021 12 V CA -0.453 61.785 62.300 -0.104 0.000 0.847 12 V CB 1.228 33.027 31.823 -0.040 0.000 0.990 12 V HN 0.846 nan 8.190 nan 0.000 0.444 13 A N 5.009 127.779 122.820 -0.084 0.000 2.330 13 A HA 0.836 5.156 4.320 0.000 0.000 0.327 13 A C -0.733 176.835 177.584 -0.027 0.000 1.155 13 A CA -0.547 51.462 52.037 -0.045 0.000 0.803 13 A CB 1.585 20.559 19.000 -0.042 0.000 1.208 13 A HN 0.608 nan 8.150 nan 0.000 0.477 14 V N 3.817 123.729 119.914 -0.004 0.000 2.347 14 V HA 0.368 4.489 4.120 0.000 0.000 0.280 14 V C -0.432 175.672 176.094 0.017 0.000 1.021 14 V CA -0.025 62.283 62.300 0.014 0.000 0.847 14 V CB 0.930 32.763 31.823 0.016 0.000 0.990 14 V HN 0.703 nan 8.190 nan 0.000 0.444 15 I N 4.956 125.544 120.570 0.029 0.000 2.420 15 I HA 0.298 4.468 4.170 0.000 0.000 0.282 15 I C 0.637 176.781 176.117 0.045 0.000 1.019 15 I CA -0.322 61.000 61.300 0.037 0.000 1.130 15 I CB 1.978 40.003 38.000 0.042 0.000 1.262 15 I HN 0.679 nan 8.210 nan 0.000 0.454 16 T N 1.652 116.227 114.554 0.035 0.000 2.913 16 T HA 0.448 4.799 4.350 0.000 0.000 0.297 16 T C 1.163 175.884 174.700 0.034 0.000 1.029 16 T CA 0.329 62.451 62.100 0.036 0.000 1.104 16 T CB 1.504 70.385 68.868 0.021 0.000 0.964 16 T HN 1.029 nan 8.240 nan 0.000 0.532 17 G N 1.310 110.135 108.800 0.043 0.000 2.160 17 G HA2 -0.181 3.779 3.960 0.000 0.000 0.251 17 G HA3 -0.181 3.779 3.960 0.000 0.000 0.251 17 G C 0.948 175.865 174.900 0.028 0.000 1.008 17 G CA 0.246 45.362 45.100 0.028 0.000 0.724 17 G HN 1.471 nan 8.290 nan 0.000 0.514 18 G N -0.304 108.532 108.800 0.060 0.000 2.679 18 G HA2 0.327 4.288 3.960 0.000 0.000 0.212 18 G HA3 0.327 4.288 3.960 0.000 0.000 0.212 18 G C 1.623 176.541 174.900 0.030 0.000 1.137 18 G CA 1.652 46.785 45.100 0.055 0.000 0.787 18 G HN 1.503 nan 8.290 nan 0.000 0.534 19 A N -0.741 122.089 122.820 0.016 0.000 2.167 19 A HA 0.514 4.834 4.320 0.000 0.000 0.214 19 A C 1.221 178.777 177.584 -0.046 0.000 1.151 19 A CA 1.101 53.108 52.037 -0.049 0.000 0.735 19 A CB 0.048 18.995 19.000 -0.089 0.000 0.802 19 A HN 0.411 nan 8.150 nan 0.000 0.467 20 S N -3.998 111.686 115.700 -0.026 0.000 2.625 20 S HA 0.548 5.018 4.470 0.000 0.000 0.271 20 S C 0.576 175.157 174.600 -0.031 0.000 1.161 20 S CA 0.461 58.644 58.200 -0.028 0.000 0.820 20 S CB 0.659 63.843 63.200 -0.027 0.000 1.137 20 S HN 1.938 nan 8.310 nan 0.000 0.470 21 G N 2.069 110.852 108.800 -0.028 0.000 2.634 21 G HA2 -0.279 3.682 3.960 0.000 0.000 0.309 21 G HA3 -0.279 3.682 3.960 0.000 0.000 0.309 21 G C 0.880 175.739 174.900 -0.070 0.000 1.265 21 G CA 0.650 45.725 45.100 -0.042 0.000 0.998 21 G HN 1.037 nan 8.290 nan 0.000 0.551 22 L N 1.201 122.320 121.223 -0.172 0.000 2.083 22 L HA 0.052 4.392 4.340 0.000 0.000 0.209 22 L C 3.288 180.078 176.870 -0.133 0.000 1.083 22 L CA 1.851 56.508 54.840 -0.306 0.000 0.752 22 L CB -1.032 40.517 42.059 -0.851 0.000 0.899 22 L HN 0.713 nan 8.230 nan 0.000 0.433 23 G N 0.099 108.840 108.800 -0.099 0.000 2.408 23 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 23 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 23 G C 1.581 176.493 174.900 0.021 0.000 1.150 23 G CA 0.445 45.542 45.100 -0.005 0.000 0.776 23 G HN 0.188 nan 8.290 nan 0.000 0.542 24 L N 0.994 122.219 121.223 0.002 0.000 2.027 24 L HA 0.063 4.403 4.340 0.000 0.000 0.206 24 L C 2.843 179.729 176.870 0.027 0.000 1.074 24 L CA 2.454 57.300 54.840 0.011 0.000 0.745 24 L CB -0.876 41.181 42.059 -0.004 0.000 0.898 24 L HN 0.203 nan 8.230 nan 0.000 0.433 25 S N -1.560 114.162 115.700 0.036 0.000 2.383 25 S HA -0.208 4.262 4.470 0.000 0.000 0.229 25 S C 1.893 176.542 174.600 0.082 0.000 1.030 25 S CA 1.811 60.049 58.200 0.063 0.000 1.002 25 S CB -0.456 62.794 63.200 0.084 0.000 0.829 25 S HN 0.691 nan 8.310 nan 0.000 0.467 26 T N 2.068 116.687 114.554 0.108 0.000 2.684 26 T HA -0.087 4.263 4.350 0.000 0.000 0.267 26 T C 2.060 176.791 174.700 0.052 0.000 1.036 26 T CA 1.489 63.651 62.100 0.104 0.000 1.148 26 T CB -0.785 68.177 68.868 0.157 0.000 0.863 26 T HN 0.539 nan 8.240 nan 0.000 0.436 27 A N 1.635 124.481 122.820 0.043 0.000 1.902 27 A HA -0.144 4.176 4.320 0.000 0.000 0.217 27 A C 2.271 179.864 177.584 0.015 0.000 1.181 27 A CA 1.673 53.722 52.037 0.021 0.000 0.623 27 A CB -0.461 18.552 19.000 0.023 0.000 0.818 27 A HN 0.477 nan 8.150 nan 0.000 0.443 28 K N -0.905 119.509 120.400 0.023 0.000 2.026 28 K HA -0.159 4.161 4.320 0.000 0.000 0.208 28 K C 2.416 179.028 176.600 0.020 0.000 1.048 28 K CA 1.562 57.861 56.287 0.019 0.000 0.929 28 K CB -0.189 32.325 32.500 0.024 0.000 0.713 28 K HN 0.466 nan 8.250 nan 0.000 0.439 29 R N 1.202 121.720 120.500 0.031 0.000 2.073 29 R HA -0.089 4.251 4.340 0.000 0.000 0.234 29 R C 2.285 178.592 176.300 0.012 0.000 1.134 29 R CA 1.142 57.259 56.100 0.030 0.000 0.952 29 R CB -0.203 30.124 30.300 0.046 0.000 0.850 29 R HN 0.118 nan 8.270 nan 0.000 0.433 30 L N 0.105 121.329 121.223 0.002 0.000 2.017 30 L HA -0.163 4.178 4.340 0.000 0.000 0.208 30 L C 2.453 179.309 176.870 -0.023 0.000 1.073 30 L CA 1.024 55.854 54.840 -0.016 0.000 0.745 30 L CB -0.464 41.580 42.059 -0.025 0.000 0.894 30 L HN 0.095 nan 8.230 nan 0.000 0.432 31 V N 0.417 120.318 119.914 -0.022 0.000 2.407 31 V HA -0.212 3.908 4.120 0.000 0.000 0.248 31 V C 2.564 178.649 176.094 -0.015 0.000 1.055 31 V CA 1.970 64.254 62.300 -0.027 0.000 1.049 31 V CB -1.195 30.615 31.823 -0.022 0.000 0.662 31 V HN 0.592 nan 8.190 nan 0.000 0.455 32 G N -1.398 107.399 108.800 -0.004 0.000 2.509 32 G HA2 -0.168 3.792 3.960 0.000 0.000 0.218 32 G HA3 -0.168 3.792 3.960 0.000 0.000 0.218 32 G C 1.312 176.212 174.900 -0.000 0.000 1.124 32 G CA 0.201 45.302 45.100 0.001 0.000 0.776 32 G HN 0.510 nan 8.290 nan 0.000 0.547 33 Q N -0.304 119.493 119.800 -0.005 0.000 2.246 33 Q HA 0.227 4.567 4.340 0.000 0.000 0.202 33 Q C 1.520 177.512 176.000 -0.014 0.000 0.883 33 Q CA 0.458 56.257 55.803 -0.006 0.000 0.952 33 Q CB 0.900 29.634 28.738 -0.007 0.000 1.078 33 Q HN 0.510 nan 8.270 nan 0.000 0.493 34 G N 0.610 109.398 108.800 -0.019 0.000 2.176 34 G HA2 -0.257 3.703 3.960 0.000 0.000 0.232 34 G HA3 -0.257 3.703 3.960 0.000 0.000 0.232 34 G C 0.368 175.243 174.900 -0.042 0.000 0.986 34 G CA 0.064 45.149 45.100 -0.025 0.000 0.643 34 G HN 0.538 nan 8.290 nan 0.000 0.522 35 A N 0.027 122.816 122.820 -0.052 0.000 2.272 35 A HA 0.834 5.154 4.320 0.000 0.000 0.275 35 A C 0.838 178.349 177.584 -0.121 0.000 1.096 35 A CA 0.916 52.906 52.037 -0.078 0.000 0.822 35 A CB 0.367 19.325 19.000 -0.070 0.000 1.088 35 A HN 1.618 nan 8.150 nan 0.000 0.495 36 T N -1.380 113.056 114.554 -0.197 0.000 2.829 36 T HA 0.703 5.053 4.350 0.000 0.000 0.282 36 T C -0.365 174.155 174.700 -0.300 0.000 0.990 36 T CA 0.038 61.931 62.100 -0.344 0.000 1.028 36 T CB 1.436 69.895 68.868 -0.682 0.000 0.951 36 T HN 1.531 nan 8.240 nan 0.000 0.460 37 A N 2.470 125.142 122.820 -0.246 0.000 2.356 37 A HA 0.704 5.025 4.320 0.000 0.000 0.310 37 A C -0.680 176.866 177.584 -0.062 0.000 1.075 37 A CA -0.840 51.125 52.037 -0.121 0.000 0.746 37 A CB 1.589 20.559 19.000 -0.050 0.000 1.221 37 A HN 0.817 nan 8.150 nan 0.000 0.443 38 V N 3.978 123.891 119.914 -0.002 0.000 2.347 38 V HA 0.289 4.409 4.120 0.000 0.000 0.280 38 V C -0.139 176.008 176.094 0.088 0.000 1.021 38 V CA -0.286 62.065 62.300 0.085 0.000 0.847 38 V CB 1.069 32.960 31.823 0.113 0.000 0.990 38 V HN 0.749 nan 8.190 nan 0.000 0.444 39 L N 6.076 127.388 121.223 0.148 0.000 2.361 39 L HA 0.466 4.806 4.340 0.000 0.000 0.278 39 L C -0.216 176.782 176.870 0.214 0.000 1.113 39 L CA -0.017 54.939 54.840 0.193 0.000 0.849 39 L CB 0.688 42.893 42.059 0.243 0.000 1.155 39 L HN 0.495 nan 8.230 nan 0.000 0.452 40 L N 4.483 125.787 121.223 0.136 0.000 2.298 40 L HA 0.592 4.933 4.340 0.000 0.000 0.284 40 L C -1.024 175.931 176.870 0.141 0.000 1.013 40 L CA 0.053 54.934 54.840 0.069 0.000 0.824 40 L CB 1.179 43.246 42.059 0.015 0.000 1.221 40 L HN 0.668 nan 8.230 nan 0.000 0.418 41 D N 2.462 122.993 120.400 0.219 0.000 2.671 41 D HA 0.217 4.857 4.640 0.000 0.000 0.273 41 D C -1.015 175.451 176.300 0.275 0.000 1.264 41 D CA -0.229 53.928 54.000 0.260 0.000 0.788 41 D CB 2.538 43.511 40.800 0.288 0.000 1.324 41 D HN 0.358 nan 8.370 nan 0.000 0.424 42 V N -0.305 119.728 119.914 0.198 0.000 3.096 42 V HA 0.307 4.428 4.120 0.000 0.000 0.306 42 V C -1.799 174.463 176.094 0.281 0.000 1.088 42 V CA -0.638 61.761 62.300 0.164 0.000 1.129 42 V CB 0.646 32.524 31.823 0.092 0.000 1.014 42 V HN 0.482 nan 8.190 nan 0.000 0.486 43 P HA -0.042 nan 4.420 nan 0.000 0.217 43 P C 0.262 177.660 177.300 0.164 0.000 1.150 43 P CA 1.189 64.435 63.100 0.244 0.000 0.832 43 P CB -0.079 31.695 31.700 0.124 0.000 0.787 44 N N 0.570 119.329 118.700 0.098 0.000 2.968 44 N HA 0.150 4.890 4.740 0.000 0.000 0.271 44 N C 0.025 175.553 175.510 0.029 0.000 1.174 44 N CA 0.324 53.404 53.050 0.050 0.000 1.096 44 N CB -0.151 38.358 38.487 0.037 0.000 1.403 44 N HN 0.178 nan 8.380 nan 0.000 0.522 45 S N -0.733 114.963 115.700 -0.006 0.000 2.661 45 S HA 0.300 4.771 4.470 0.000 0.000 0.268 45 S C 0.091 174.600 174.600 -0.151 0.000 1.162 45 S CA -0.765 57.400 58.200 -0.058 0.000 0.817 45 S CB 1.656 64.828 63.200 -0.047 0.000 1.141 45 S HN 0.041 nan 8.310 nan 0.000 0.477 46 E N 0.602 120.702 120.200 -0.167 0.000 2.463 46 E HA 0.148 4.498 4.350 0.000 0.000 0.191 46 E C 1.694 178.081 176.600 -0.355 0.000 1.083 46 E CA 0.587 56.867 56.400 -0.200 0.000 0.872 46 E CB -0.611 29.014 29.700 -0.125 0.000 0.966 46 E HN 0.759 nan 8.360 nan 0.000 0.491 47 G N 1.901 110.306 108.800 -0.658 0.000 2.553 47 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 47 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 47 G C 1.556 175.908 174.900 -0.913 0.000 1.195 47 G CA 1.123 45.534 45.100 -1.148 0.000 0.779 47 G HN 0.320 nan 8.290 nan 0.000 0.577 48 E N -0.212 119.425 120.200 -0.939 0.000 2.058 48 E HA -0.113 4.237 4.350 0.000 0.000 0.194 48 E C 2.680 179.194 176.600 -0.144 0.000 0.997 48 E CA 1.911 58.147 56.400 -0.275 0.000 0.801 48 E CB -0.496 29.170 29.700 -0.056 0.000 0.746 48 E HN 0.356 nan 8.360 nan 0.000 0.450 49 T N 0.868 115.328 114.554 -0.158 0.000 2.708 49 T HA -0.122 4.229 4.350 0.000 0.000 0.266 49 T C 1.488 176.141 174.700 -0.078 0.000 1.037 49 T CA 1.362 63.409 62.100 -0.088 0.000 1.146 49 T CB -0.226 68.592 68.868 -0.085 0.000 0.865 49 T HN 0.178 nan 8.240 nan 0.000 0.435 50 E N 1.176 121.308 120.200 -0.114 0.000 2.150 50 E HA -0.002 4.349 4.350 0.000 0.000 0.193 50 E C 2.472 179.049 176.600 -0.037 0.000 0.985 50 E CA 0.978 57.335 56.400 -0.071 0.000 0.814 50 E CB -0.407 29.244 29.700 -0.083 0.000 0.752 50 E HN 0.506 nan 8.360 nan 0.000 0.466 51 A N 1.339 124.140 122.820 -0.032 0.000 2.015 51 A HA -0.163 4.157 4.320 0.000 0.000 0.219 51 A C 2.121 179.724 177.584 0.032 0.000 1.163 51 A CA 1.462 53.517 52.037 0.030 0.000 0.646 51 A CB -0.281 18.780 19.000 0.101 0.000 0.806 51 A HN 0.105 nan 8.150 nan 0.000 0.448 52 K N -0.009 120.399 120.400 0.014 0.000 2.062 52 K HA -0.089 4.231 4.320 0.000 0.000 0.205 52 K C 1.895 178.501 176.600 0.011 0.000 1.051 52 K CA 1.399 57.697 56.287 0.018 0.000 0.941 52 K CB -0.141 32.364 32.500 0.010 0.000 0.719 52 K HN 0.403 nan 8.250 nan 0.000 0.440 53 K N 0.461 120.860 120.400 -0.001 0.000 2.147 53 K HA -0.077 4.243 4.320 0.000 0.000 0.205 53 K C 1.858 178.461 176.600 0.004 0.000 1.049 53 K CA 0.908 57.194 56.287 -0.002 0.000 0.936 53 K CB 0.020 32.514 32.500 -0.010 0.000 0.722 53 K HN 0.185 nan 8.250 nan 0.000 0.446 54 L N -0.001 121.226 121.223 0.006 0.000 2.554 54 L HA 0.014 4.354 4.340 0.000 0.000 0.226 54 L C 0.875 177.753 176.870 0.013 0.000 1.137 54 L CA 0.133 54.978 54.840 0.008 0.000 0.863 54 L CB -0.226 41.838 42.059 0.008 0.000 0.985 54 L HN 0.395 nan 8.230 nan 0.000 0.451 55 G N -1.096 107.716 108.800 0.019 0.000 2.610 55 G HA2 -0.204 3.756 3.960 0.000 0.000 0.304 55 G HA3 -0.204 3.756 3.960 0.000 0.000 0.304 55 G C 0.569 175.492 174.900 0.038 0.000 1.309 55 G CA -0.464 44.651 45.100 0.024 0.000 0.906 55 G HN 0.143 nan 8.290 nan 0.000 0.521 56 G N -0.584 108.241 108.800 0.043 0.000 2.471 56 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 56 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 56 G C 1.160 176.110 174.900 0.084 0.000 1.125 56 G CA 1.440 46.579 45.100 0.066 0.000 0.775 56 G HN 0.673 nan 8.290 nan 0.000 0.548 57 N N -0.505 118.216 118.700 0.034 0.000 2.370 57 N HA 0.055 4.795 4.740 0.000 0.000 0.198 57 N C -0.421 175.053 175.510 -0.061 0.000 1.156 57 N CA 0.062 53.097 53.050 -0.025 0.000 0.839 57 N CB 0.291 38.744 38.487 -0.057 0.000 0.989 57 N HN 0.215 nan 8.380 nan 0.000 0.468 58 C N 1.581 120.889 119.300 0.013 0.000 2.364 58 C HA 0.706 5.166 4.460 0.000 0.000 0.324 58 C C -0.301 174.751 174.990 0.104 0.000 1.234 58 C CA -0.951 58.082 59.018 0.026 0.000 1.417 58 C CB -0.891 26.864 27.740 0.025 0.000 2.101 58 C HN 0.338 nan 8.230 nan 0.000 0.466 59 I N 2.248 122.911 120.570 0.155 0.000 2.892 59 I HA 0.744 4.914 4.170 0.000 0.000 0.306 59 I C -1.338 174.924 176.117 0.241 0.000 1.078 59 I CA -0.773 60.649 61.300 0.202 0.000 1.032 59 I CB 1.963 40.105 38.000 0.237 0.000 1.229 59 I HN 0.536 nan 8.210 nan 0.000 0.435 60 F N 3.734 123.718 119.950 0.057 0.000 2.427 60 F HA 0.803 5.331 4.527 0.000 0.000 0.346 60 F C -0.451 175.372 175.800 0.039 0.000 1.120 60 F CA -1.164 56.860 58.000 0.040 0.000 1.033 60 F CB 1.453 40.468 39.000 0.027 0.000 1.126 60 F HN 0.661 nan 8.300 nan 0.000 0.462 61 A N 8.635 131.191 122.820 -0.440 0.000 2.360 61 A HA 0.565 4.885 4.320 0.000 0.000 0.309 61 A C -2.816 174.264 177.584 -0.841 0.000 1.311 61 A CA -1.722 50.006 52.037 -0.515 0.000 0.805 61 A CB -0.050 18.835 19.000 -0.192 0.000 1.144 61 A HN 0.510 nan 8.150 nan 0.000 0.486 62 P HA 0.359 nan 4.420 nan 0.000 0.267 62 P C -0.342 176.786 177.300 -0.285 0.000 1.209 62 P CA 0.503 63.174 63.100 -0.715 0.000 0.763 62 P CB 1.128 32.574 31.700 -0.424 0.000 0.816 63 A N 3.201 125.936 122.820 -0.141 0.000 2.582 63 A HA 0.369 4.689 4.320 0.000 0.000 0.297 63 A C -1.072 176.501 177.584 -0.017 0.000 1.059 63 A CA -0.726 51.267 52.037 -0.073 0.000 0.705 63 A CB 1.042 19.998 19.000 -0.074 0.000 1.279 63 A HN 0.524 nan 8.150 nan 0.000 0.404 64 N N 1.605 120.301 118.700 -0.007 0.000 2.434 64 N HA 0.265 5.006 4.740 0.000 0.000 0.272 64 N C 1.206 176.718 175.510 0.003 0.000 1.040 64 N CA 0.324 53.380 53.050 0.009 0.000 0.956 64 N CB 1.790 40.284 38.487 0.011 0.000 1.108 64 N HN 1.036 nan 8.380 nan 0.000 0.481 65 V N 1.454 121.374 119.914 0.009 0.000 3.241 65 V HA -0.082 4.038 4.120 0.000 0.000 0.269 65 V C 1.807 177.907 176.094 0.009 0.000 1.151 65 V CA 1.777 64.080 62.300 0.005 0.000 1.158 65 V CB -1.515 30.313 31.823 0.008 0.000 0.764 65 V HN 0.782 nan 8.190 nan 0.000 0.508 66 T N -2.755 111.807 114.554 0.012 0.000 3.148 66 T HA 0.104 4.454 4.350 0.000 0.000 0.253 66 T C 0.975 175.683 174.700 0.014 0.000 1.134 66 T CA 0.745 62.855 62.100 0.017 0.000 1.051 66 T CB -0.184 68.694 68.868 0.017 0.000 0.959 66 T HN 0.546 nan 8.240 nan 0.000 0.525 67 S N 0.883 116.586 115.700 0.006 0.000 2.422 67 S HA 0.268 4.738 4.470 0.000 0.000 0.308 67 S C 1.029 175.627 174.600 -0.003 0.000 1.097 67 S CA -0.703 57.498 58.200 0.002 0.000 1.099 67 S CB 1.280 64.478 63.200 -0.003 0.000 0.976 67 S HN 0.517 nan 8.310 nan 0.000 0.471 68 E N 4.657 124.858 120.200 0.000 0.000 2.070 68 E HA -0.214 4.137 4.350 0.000 0.000 0.197 68 E C 1.464 178.055 176.600 -0.014 0.000 1.004 68 E CA 1.543 57.940 56.400 -0.006 0.000 0.805 68 E CB -0.015 29.686 29.700 0.001 0.000 0.744 68 E HN 0.755 nan 8.360 nan 0.000 0.451 69 K N 0.126 120.519 120.400 -0.012 0.000 2.057 69 K HA -0.136 4.184 4.320 0.000 0.000 0.206 69 K C 2.226 178.812 176.600 -0.024 0.000 1.050 69 K CA 1.598 57.875 56.287 -0.017 0.000 0.935 69 K CB -0.058 32.434 32.500 -0.013 0.000 0.715 69 K HN 0.220 nan 8.250 nan 0.000 0.439 70 E N 0.458 120.643 120.200 -0.025 0.000 2.072 70 E HA -0.141 4.209 4.350 0.000 0.000 0.191 70 E C 2.071 178.646 176.600 -0.041 0.000 0.985 70 E CA 1.026 57.404 56.400 -0.036 0.000 0.801 70 E CB 0.025 29.705 29.700 -0.033 0.000 0.750 70 E HN 0.026 nan 8.360 nan 0.000 0.452 71 V N 1.231 121.125 119.914 -0.033 0.000 2.307 71 V HA -0.291 3.829 4.120 0.000 0.000 0.245 71 V C 2.495 178.566 176.094 -0.038 0.000 1.045 71 V CA 2.093 64.372 62.300 -0.036 0.000 1.024 71 V CB -0.473 31.331 31.823 -0.032 0.000 0.651 71 V HN 0.228 nan 8.190 nan 0.000 0.449 72 Q N 0.308 120.087 119.800 -0.034 0.000 2.096 72 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 72 Q C 2.130 178.109 176.000 -0.035 0.000 0.982 72 Q CA 2.290 58.073 55.803 -0.034 0.000 0.850 72 Q CB -0.452 28.268 28.738 -0.029 0.000 0.901 72 Q HN 0.619 nan 8.270 nan 0.000 0.422 73 A N 0.143 122.940 122.820 -0.038 0.000 1.972 73 A HA -0.058 4.262 4.320 0.000 0.000 0.219 73 A C 2.239 179.792 177.584 -0.052 0.000 1.169 73 A CA 1.607 53.617 52.037 -0.044 0.000 0.635 73 A CB -0.981 17.990 19.000 -0.047 0.000 0.810 73 A HN 0.551 nan 8.150 nan 0.000 0.446 74 A N -0.265 122.521 122.820 -0.057 0.000 1.929 74 A HA 0.060 4.380 4.320 0.000 0.000 0.216 74 A C 2.121 179.686 177.584 -0.031 0.000 1.176 74 A CA 1.276 53.277 52.037 -0.060 0.000 0.628 74 A CB -0.491 18.465 19.000 -0.072 0.000 0.816 74 A HN 0.464 nan 8.150 nan 0.000 0.444 75 L N -0.979 120.229 121.223 -0.025 0.000 2.056 75 L HA -0.136 4.205 4.340 0.000 0.000 0.207 75 L C 2.751 179.615 176.870 -0.010 0.000 1.078 75 L CA 1.698 56.532 54.840 -0.012 0.000 0.749 75 L CB -1.029 41.018 42.059 -0.020 0.000 0.901 75 L HN 0.301 nan 8.230 nan 0.000 0.433 76 T N 0.439 114.979 114.554 -0.023 0.000 2.708 76 T HA -0.186 4.164 4.350 0.000 0.000 0.266 76 T C 1.848 176.526 174.700 -0.036 0.000 1.037 76 T CA 1.401 63.484 62.100 -0.028 0.000 1.146 76 T CB -0.235 68.614 68.868 -0.032 0.000 0.865 76 T HN 0.124 nan 8.240 nan 0.000 0.435 77 L N 1.502 122.699 121.223 -0.043 0.000 2.042 77 L HA 0.008 4.348 4.340 0.000 0.000 0.210 77 L C 2.555 179.390 176.870 -0.058 0.000 1.076 77 L CA 2.048 56.851 54.840 -0.061 0.000 0.749 77 L CB -1.096 40.927 42.059 -0.060 0.000 0.893 77 L HN 0.217 nan 8.230 nan 0.000 0.432 78 A N -0.606 122.222 122.820 0.014 0.000 1.877 78 A HA -0.261 4.059 4.320 0.000 0.000 0.216 78 A C 2.492 180.130 177.584 0.090 0.000 1.186 78 A CA 2.022 54.137 52.037 0.130 0.000 0.620 78 A CB -0.649 18.441 19.000 0.151 0.000 0.822 78 A HN 0.518 nan 8.150 nan 0.000 0.443 79 K N -0.889 119.531 120.400 0.034 0.000 2.155 79 K HA -0.144 4.176 4.320 0.000 0.000 0.203 79 K C 1.805 178.393 176.600 -0.021 0.000 1.052 79 K CA 1.442 57.744 56.287 0.024 0.000 0.948 79 K CB -0.050 32.455 32.500 0.009 0.000 0.728 79 K HN 0.315 nan 8.250 nan 0.000 0.448 80 E N 1.043 121.205 120.200 -0.063 0.000 2.046 80 E HA -0.094 4.256 4.350 0.000 0.000 0.190 80 E C 1.763 178.264 176.600 -0.164 0.000 0.982 80 E CA 1.109 57.454 56.400 -0.092 0.000 0.800 80 E CB 0.009 29.653 29.700 -0.094 0.000 0.756 80 E HN 0.185 nan 8.360 nan 0.000 0.449 81 K N -0.726 119.496 120.400 -0.297 0.000 1.991 81 K HA -0.112 4.208 4.320 0.000 0.000 0.212 81 K C 1.135 177.345 176.600 -0.651 0.000 1.049 81 K CA 1.466 57.400 56.287 -0.588 0.000 0.932 81 K CB -0.130 31.761 32.500 -1.016 0.000 0.717 81 K HN 0.099 nan 8.250 nan 0.000 0.441 82 F N -1.066 118.881 119.950 -0.005 0.000 2.695 82 F HA 0.282 4.810 4.527 0.000 0.000 0.303 82 F C 1.416 177.213 175.800 -0.005 0.000 1.091 82 F CA 0.353 58.351 58.000 -0.003 0.000 1.300 82 F CB 0.855 39.853 39.000 -0.002 0.000 1.071 82 F HN 0.357 nan 8.300 nan 0.000 0.578 83 G N 1.115 109.968 108.800 0.088 0.000 2.253 83 G HA2 -0.285 3.675 3.960 0.000 0.000 0.251 83 G HA3 -0.285 3.675 3.960 0.000 0.000 0.251 83 G C 0.480 175.413 174.900 0.054 0.000 0.998 83 G CA 0.251 45.383 45.100 0.054 0.000 0.621 83 G HN 0.554 nan 8.290 nan 0.000 0.524 84 R N -1.292 119.260 120.500 0.087 0.000 2.780 84 R HA 0.709 5.050 4.340 0.000 0.000 0.280 84 R C -1.732 174.611 176.300 0.071 0.000 1.016 84 R CA -1.115 55.020 56.100 0.058 0.000 0.854 84 R CB 0.584 30.910 30.300 0.043 0.000 1.293 84 R HN 0.355 nan 8.270 nan 0.000 0.483 85 I N 1.049 121.643 120.570 0.039 0.000 2.466 85 I HA 0.271 4.442 4.170 0.000 0.000 0.289 85 I C -0.239 175.883 176.117 0.009 0.000 1.026 85 I CA -0.669 60.649 61.300 0.029 0.000 1.078 85 I CB 2.232 40.245 38.000 0.022 0.000 1.249 85 I HN 0.680 nan 8.210 nan 0.000 0.429 86 D N 4.066 124.466 120.400 -0.001 0.000 2.431 86 D HA 0.168 4.809 4.640 0.000 0.000 0.227 86 D C 0.065 176.356 176.300 -0.015 0.000 1.030 86 D CA 1.037 55.032 54.000 -0.008 0.000 0.897 86 D CB 1.515 42.307 40.800 -0.013 0.000 1.058 86 D HN 0.136 nan 8.370 nan 0.000 0.500 87 V N 0.845 120.748 119.914 -0.017 0.000 2.760 87 V HA 0.644 4.764 4.120 0.000 0.000 0.309 87 V C -0.857 175.227 176.094 -0.016 0.000 1.077 87 V CA -0.981 61.307 62.300 -0.020 0.000 0.910 87 V CB 2.056 33.863 31.823 -0.027 0.000 1.008 87 V HN 0.100 nan 8.190 nan 0.000 0.424 88 A N 4.026 126.837 122.820 -0.015 0.000 2.342 88 A HA 0.913 5.234 4.320 0.000 0.000 0.323 88 A C -1.064 176.519 177.584 -0.002 0.000 1.125 88 A CA -0.581 51.450 52.037 -0.009 0.000 0.785 88 A CB 1.747 20.737 19.000 -0.017 0.000 1.221 88 A HN 0.746 nan 8.150 nan 0.000 0.463 89 V N 3.509 123.430 119.914 0.012 0.000 2.444 89 V HA 0.308 4.428 4.120 0.000 0.000 0.294 89 V C -0.535 175.582 176.094 0.038 0.000 1.022 89 V CA -0.965 61.355 62.300 0.033 0.000 0.850 89 V CB 1.607 33.463 31.823 0.054 0.000 0.992 89 V HN 0.856 nan 8.190 nan 0.000 0.426 90 N N 3.137 121.860 118.700 0.039 0.000 2.500 90 N HA 0.242 4.982 4.740 0.000 0.000 0.236 90 N C 0.092 175.620 175.510 0.030 0.000 1.022 90 N CA -0.187 52.880 53.050 0.028 0.000 0.935 90 N CB 1.623 40.120 38.487 0.017 0.000 1.147 90 N HN 0.700 nan 8.380 nan 0.000 0.512 91 C N 0.486 119.794 119.300 0.014 0.000 3.392 91 C HA 0.308 4.768 4.460 0.000 0.000 0.301 91 C C 1.388 176.362 174.990 -0.026 0.000 1.354 91 C CA -0.483 58.517 59.018 -0.030 0.000 1.732 91 C CB -0.749 26.951 27.740 -0.067 0.000 2.269 91 C HN 0.720 nan 8.230 nan 0.000 0.673 92 A N 1.128 123.947 122.820 -0.002 0.000 2.546 92 A HA 0.523 4.843 4.320 0.000 0.000 0.243 92 A C 0.558 178.145 177.584 0.005 0.000 1.063 92 A CA 1.257 53.298 52.037 0.006 0.000 0.757 92 A CB -0.359 18.651 19.000 0.015 0.000 0.991 92 A HN 0.786 nan 8.150 nan 0.000 0.503 93 G N 0.636 109.445 108.800 0.014 0.000 2.489 93 G HA2 0.562 4.522 3.960 0.000 0.000 0.291 93 G HA3 0.562 4.522 3.960 0.000 0.000 0.291 93 G C -0.903 174.031 174.900 0.056 0.000 1.487 93 G CA -0.117 45.005 45.100 0.036 0.000 0.795 93 G HN 1.539 nan 8.290 nan 0.000 0.513 94 I N -2.197 118.425 120.570 0.087 0.000 3.042 94 I HA 0.980 5.150 4.170 0.000 0.000 0.310 94 I C -0.177 176.020 176.117 0.133 0.000 1.117 94 I CA -1.540 59.804 61.300 0.074 0.000 1.003 94 I CB 2.350 40.376 38.000 0.044 0.000 1.228 94 I HN 1.037 nan 8.210 nan 0.000 0.443 95 A N 2.775 125.608 122.820 0.021 0.000 2.475 95 A HA 0.902 5.222 4.320 0.000 0.000 0.301 95 A C -0.784 176.761 177.584 -0.066 0.000 1.059 95 A CA -0.459 51.518 52.037 -0.101 0.000 0.710 95 A CB 1.895 20.657 19.000 -0.396 0.000 1.288 95 A HN 1.453 nan 8.150 nan 0.000 0.408 96 V N -2.423 117.461 119.914 -0.049 0.000 3.159 96 V HA 0.980 5.100 4.120 0.000 0.000 0.308 96 V C -0.318 175.760 176.094 -0.026 0.000 1.190 96 V CA -0.395 61.889 62.300 -0.027 0.000 1.037 96 V CB 1.627 33.455 31.823 0.008 0.000 1.060 96 V HN 2.143 nan 8.190 nan 0.000 0.437 97 A N 3.563 126.368 122.820 -0.025 0.000 2.545 97 A HA 0.900 5.221 4.320 0.000 0.000 0.300 97 A C -0.840 176.742 177.584 -0.004 0.000 1.252 97 A CA -0.347 51.688 52.037 -0.005 0.000 0.753 97 A CB 0.100 19.090 19.000 -0.016 0.000 1.144 97 A HN 0.978 nan 8.150 nan 0.000 0.457 98 I N 2.252 122.832 120.570 0.017 0.000 2.534 98 I HA 0.241 4.411 4.170 0.000 0.000 0.286 98 I C -0.145 176.044 176.117 0.119 0.000 1.094 98 I CA -0.565 60.712 61.300 -0.039 0.000 1.055 98 I CB 2.297 40.085 38.000 -0.353 0.000 1.225 98 I HN 0.508 nan 8.210 nan 0.000 0.435 99 K N 3.096 123.571 120.400 0.125 0.000 2.319 99 K HA 0.165 4.485 4.320 0.000 0.000 0.265 99 K C 0.969 177.726 176.600 0.262 0.000 1.000 99 K CA -0.115 56.274 56.287 0.170 0.000 0.943 99 K CB 0.800 33.362 32.500 0.105 0.000 0.950 99 K HN 0.564 nan 8.250 nan 0.000 0.485 100 T N 0.896 115.602 114.554 0.252 0.000 2.665 100 T HA -0.211 4.139 4.350 0.000 0.000 0.268 100 T C -0.095 174.776 174.700 0.285 0.000 1.035 100 T CA 1.543 63.785 62.100 0.238 0.000 1.151 100 T CB -0.195 68.752 68.868 0.133 0.000 0.862 100 T HN 0.529 nan 8.240 nan 0.000 0.438 101 Y N 0.702 121.065 120.300 0.105 0.000 2.396 101 Y HA 0.454 5.004 4.550 0.000 0.000 0.332 101 Y C -1.069 174.894 175.900 0.105 0.000 1.034 101 Y CA -1.792 56.365 58.100 0.095 0.000 1.057 101 Y CB 1.123 39.615 38.460 0.053 0.000 1.220 101 Y HN 0.156 nan 8.280 nan 0.000 0.440 102 H N 5.325 124.004 119.070 -0.652 0.000 2.623 102 H HA 0.244 4.801 4.556 0.001 0.000 0.299 102 H C 0.944 175.814 175.328 -0.763 0.000 1.052 102 H CA 0.049 55.794 56.048 -0.505 0.000 1.231 102 H CB 1.078 30.683 29.762 -0.261 0.000 1.389 102 H HN 0.936 nan 8.280 nan 0.000 0.469 103 E N 4.275 124.144 120.200 -0.552 0.000 2.150 103 E HA -0.209 4.141 4.350 0.000 0.000 0.193 103 E C 1.597 178.153 176.600 -0.073 0.000 0.985 103 E CA 0.921 57.133 56.400 -0.314 0.000 0.814 103 E CB 0.248 29.897 29.700 -0.086 0.000 0.752 103 E HN 0.679 nan 8.360 nan 0.000 0.466 104 K N 0.208 120.629 120.400 0.035 0.000 2.062 104 K HA -0.094 4.226 4.320 0.000 0.000 0.205 104 K C 1.681 178.341 176.600 0.100 0.000 1.051 104 K CA 0.986 57.331 56.287 0.097 0.000 0.941 104 K CB 0.210 32.787 32.500 0.128 0.000 0.719 104 K HN -0.126 nan 8.250 nan 0.000 0.440 105 K N 1.082 121.575 120.400 0.156 0.000 2.444 105 K HA -0.001 4.319 4.320 0.000 0.000 0.193 105 K C 0.128 176.698 176.600 -0.050 0.000 1.024 105 K CA 0.097 56.344 56.287 -0.068 0.000 1.077 105 K CB -0.429 31.866 32.500 -0.342 0.000 0.833 105 K HN 0.252 nan 8.250 nan 0.000 0.517 106 N N 2.056 120.730 118.700 -0.043 0.000 2.705 106 N HA -0.222 4.518 4.740 0.000 0.000 0.255 106 N C -1.141 174.403 175.510 0.057 0.000 1.008 106 N CA 0.545 53.609 53.050 0.024 0.000 0.742 106 N CB -0.997 37.557 38.487 0.112 0.000 0.906 106 N HN 0.345 nan 8.380 nan 0.000 0.541 107 Q N -0.175 119.580 119.800 -0.075 0.000 2.331 107 Q HA 0.494 4.834 4.340 0.000 0.000 0.267 107 Q C -0.716 175.347 176.000 0.103 0.000 1.006 107 Q CA -0.894 54.912 55.803 0.006 0.000 0.818 107 Q CB 1.828 30.514 28.738 -0.086 0.000 1.276 107 Q HN 0.118 nan 8.270 nan 0.000 0.450 108 V N 3.079 123.117 119.914 0.207 0.000 2.509 108 V HA 0.091 4.211 4.120 0.000 0.000 0.284 108 V C 0.333 176.548 176.094 0.202 0.000 1.047 108 V CA -0.670 61.790 62.300 0.266 0.000 0.952 108 V CB 1.128 33.080 31.823 0.214 0.000 0.988 108 V HN 0.729 nan 8.190 nan 0.000 0.469 109 H N 3.534 122.671 119.070 0.111 0.000 3.094 109 H HA 0.013 4.569 4.556 0.000 0.000 0.320 109 H C 0.499 175.872 175.328 0.074 0.000 1.000 109 H CA 0.619 56.721 56.048 0.091 0.000 1.413 109 H CB 0.925 30.749 29.762 0.103 0.000 1.405 109 H HN 0.907 nan 8.280 nan 0.000 0.586 110 T N 2.072 116.788 114.554 0.270 0.000 2.868 110 T HA 0.056 4.406 4.350 0.000 0.000 0.292 110 T C 1.618 176.497 174.700 0.299 0.000 1.028 110 T CA -0.753 61.480 62.100 0.222 0.000 1.059 110 T CB 0.964 69.906 68.868 0.123 0.000 0.991 110 T HN 0.485 nan 8.240 nan 0.000 0.531 111 L N 0.662 121.984 121.223 0.165 0.000 2.093 111 L HA 0.124 4.464 4.340 0.000 0.000 0.208 111 L C 2.564 179.550 176.870 0.193 0.000 1.085 111 L CA 1.768 56.691 54.840 0.139 0.000 0.755 111 L CB -0.982 41.114 42.059 0.062 0.000 0.904 111 L HN 0.910 nan 8.230 nan 0.000 0.435 112 E N -0.421 119.871 120.200 0.153 0.000 2.150 112 E HA -0.188 4.162 4.350 0.000 0.000 0.193 112 E C 1.781 178.479 176.600 0.164 0.000 0.985 112 E CA 1.254 57.733 56.400 0.131 0.000 0.814 112 E CB -0.146 29.606 29.700 0.086 0.000 0.752 112 E HN 0.479 nan 8.360 nan 0.000 0.466 113 D N -0.577 119.948 120.400 0.207 0.000 2.144 113 D HA -0.151 4.489 4.640 0.000 0.000 0.200 113 D C 1.665 178.162 176.300 0.329 0.000 0.978 113 D CA 0.732 54.859 54.000 0.213 0.000 0.833 113 D CB -0.329 40.549 40.800 0.130 0.000 0.961 113 D HN 0.235 nan 8.370 nan 0.000 0.470 114 F N 1.480 121.600 119.950 0.284 0.000 2.102 114 F HA -0.221 4.307 4.527 0.000 0.000 0.298 114 F C 2.559 178.396 175.800 0.062 0.000 1.105 114 F CA 1.421 59.489 58.000 0.114 0.000 1.239 114 F CB -0.098 38.845 39.000 -0.095 0.000 0.991 114 F HN -0.170 nan 8.300 nan 0.000 0.474 115 Q N 0.701 120.649 119.800 0.246 0.000 2.096 115 Q HA -0.245 4.096 4.340 0.000 0.000 0.204 115 Q C 2.393 178.411 176.000 0.029 0.000 0.982 115 Q CA 2.060 57.935 55.803 0.120 0.000 0.850 115 Q CB -0.415 28.399 28.738 0.128 0.000 0.901 115 Q HN 0.446 nan 8.270 nan 0.000 0.422 116 R N -1.009 119.518 120.500 0.045 0.000 2.075 116 R HA -0.084 4.256 4.340 0.000 0.000 0.232 116 R C 1.957 178.249 176.300 -0.012 0.000 1.126 116 R CA 1.430 57.544 56.100 0.022 0.000 0.963 116 R CB -0.152 30.172 30.300 0.040 0.000 0.858 116 R HN 0.241 nan 8.270 nan 0.000 0.435 117 V N 1.394 121.285 119.914 -0.038 0.000 2.358 117 V HA -0.236 3.884 4.120 0.000 0.000 0.246 117 V C 2.358 178.370 176.094 -0.136 0.000 1.047 117 V CA 1.249 63.508 62.300 -0.068 0.000 1.035 117 V CB -0.365 31.416 31.823 -0.070 0.000 0.658 117 V HN 0.309 nan 8.190 nan 0.000 0.452 118 I N 0.830 121.265 120.570 -0.226 0.000 2.208 118 I HA -0.195 3.975 4.170 0.000 0.000 0.245 118 I C 2.279 178.341 176.117 -0.092 0.000 1.097 118 I CA 1.555 62.733 61.300 -0.203 0.000 1.363 118 I CB -1.580 36.283 38.000 -0.228 0.000 1.051 118 I HN 0.380 nan 8.210 nan 0.000 0.413 119 N N 0.605 119.274 118.700 -0.052 0.000 2.106 119 N HA -0.098 4.642 4.740 0.000 0.000 0.188 119 N C 2.054 177.558 175.510 -0.010 0.000 1.029 119 N CA 1.031 54.071 53.050 -0.015 0.000 0.848 119 N CB -0.450 38.039 38.487 0.003 0.000 1.007 119 N HN 0.170 nan 8.380 nan 0.000 0.423 120 V N 1.595 121.502 119.914 -0.013 0.000 2.323 120 V HA -0.125 3.995 4.120 0.000 0.000 0.244 120 V C 1.752 177.839 176.094 -0.011 0.000 1.041 120 V CA 1.388 63.686 62.300 -0.003 0.000 1.025 120 V CB -0.456 31.371 31.823 0.006 0.000 0.656 120 V HN 0.256 nan 8.190 nan 0.000 0.451 121 N N -0.227 118.453 118.700 -0.035 0.000 2.207 121 N HA -0.047 4.693 4.740 0.000 0.000 0.182 121 N C 1.479 176.956 175.510 -0.055 0.000 1.020 121 N CA 1.154 54.172 53.050 -0.054 0.000 0.858 121 N CB -0.228 38.195 38.487 -0.106 0.000 0.991 121 N HN 0.382 nan 8.380 nan 0.000 0.427 122 L N 0.290 121.475 121.223 -0.062 0.000 2.185 122 L HA 0.236 4.576 4.340 0.000 0.000 0.198 122 L C 1.718 178.600 176.870 0.021 0.000 1.079 122 L CA 0.978 55.793 54.840 -0.042 0.000 0.780 122 L CB -0.513 41.496 42.059 -0.084 0.000 0.955 122 L HN -0.043 nan 8.230 nan 0.000 0.462 123 I N 0.293 120.871 120.570 0.014 0.000 2.315 123 I HA -0.136 4.034 4.170 0.000 0.000 0.248 123 I C 2.469 178.642 176.117 0.094 0.000 1.117 123 I CA 1.385 62.725 61.300 0.068 0.000 1.404 123 I CB -1.981 36.042 38.000 0.038 0.000 1.071 123 I HN 0.443 nan 8.210 nan 0.000 0.419 124 G N 0.388 109.216 108.800 0.047 0.000 2.422 124 G HA2 -0.211 3.750 3.960 0.000 0.000 0.218 124 G HA3 -0.211 3.750 3.960 0.000 0.000 0.218 124 G C 1.710 176.632 174.900 0.037 0.000 1.146 124 G CA 1.211 46.333 45.100 0.036 0.000 0.769 124 G HN 0.287 nan 8.290 nan 0.000 0.547 125 T N 0.509 115.089 114.554 0.044 0.000 2.777 125 T HA -0.087 4.264 4.350 0.000 0.000 0.266 125 T C 1.903 176.644 174.700 0.067 0.000 1.040 125 T CA 0.987 63.111 62.100 0.041 0.000 1.141 125 T CB -0.261 68.627 68.868 0.034 0.000 0.868 125 T HN 0.235 nan 8.240 nan 0.000 0.444 126 F N 2.726 122.662 119.950 -0.023 0.000 2.171 126 F HA -0.102 4.426 4.527 0.000 0.000 0.300 126 F C 2.163 177.955 175.800 -0.013 0.000 1.090 126 F CA 1.084 59.073 58.000 -0.018 0.000 1.293 126 F CB -0.476 38.513 39.000 -0.019 0.000 1.013 126 F HN 0.065 nan 8.300 nan 0.000 0.486 127 N N 0.411 119.114 118.700 0.005 0.000 2.069 127 N HA -0.185 4.555 4.740 0.000 0.000 0.191 127 N C 1.814 177.237 175.510 -0.145 0.000 1.031 127 N CA 2.048 55.056 53.050 -0.069 0.000 0.852 127 N CB -0.576 37.919 38.487 0.013 0.000 1.018 127 N HN 0.211 nan 8.380 nan 0.000 0.423 128 V N 1.057 120.912 119.914 -0.098 0.000 2.295 128 V HA -0.201 3.919 4.120 0.000 0.000 0.246 128 V C 2.329 178.337 176.094 -0.143 0.000 1.049 128 V CA 1.492 63.737 62.300 -0.092 0.000 1.024 128 V CB -0.498 31.296 31.823 -0.049 0.000 0.648 128 V HN 0.319 nan 8.190 nan 0.000 0.447 129 I N 0.691 121.146 120.570 -0.191 0.000 2.118 129 I HA -0.332 3.839 4.170 0.000 0.000 0.241 129 I C 2.841 178.778 176.117 -0.300 0.000 1.070 129 I CA 2.413 63.578 61.300 -0.224 0.000 1.327 129 I CB -0.578 37.294 38.000 -0.214 0.000 1.034 129 I HN 0.409 nan 8.210 nan 0.000 0.405 130 R N 1.547 121.730 120.500 -0.529 0.000 2.092 130 R HA -0.129 4.211 4.340 0.000 0.000 0.231 130 R C 2.030 178.191 176.300 -0.232 0.000 1.119 130 R CA 1.428 57.248 56.100 -0.467 0.000 0.970 130 R CB -0.634 29.266 30.300 -0.667 0.000 0.864 130 R HN 0.356 nan 8.270 nan 0.000 0.440 131 L N 0.734 121.841 121.223 -0.193 0.000 2.270 131 L HA 0.030 4.371 4.340 0.000 0.000 0.210 131 L C 2.387 179.206 176.870 -0.085 0.000 1.104 131 L CA 0.123 54.896 54.840 -0.112 0.000 0.804 131 L CB 0.047 42.053 42.059 -0.088 0.000 0.937 131 L HN 0.072 nan 8.230 nan 0.000 0.450 132 V N -0.225 119.634 119.914 -0.091 0.000 2.788 132 V HA -0.063 4.057 4.120 0.000 0.000 0.251 132 V C 2.535 178.594 176.094 -0.058 0.000 1.068 132 V CA 1.335 63.598 62.300 -0.062 0.000 1.090 132 V CB 0.288 32.079 31.823 -0.054 0.000 0.710 132 V HN 0.383 nan 8.190 nan 0.000 0.467 133 A N 0.294 123.068 122.820 -0.077 0.000 1.883 133 A HA -0.113 4.207 4.320 0.000 0.000 0.217 133 A C 2.325 179.884 177.584 -0.043 0.000 1.186 133 A CA 2.032 54.033 52.037 -0.060 0.000 0.624 133 A CB -1.333 17.623 19.000 -0.074 0.000 0.822 133 A HN 0.608 nan 8.150 nan 0.000 0.444 134 G N -0.927 107.846 108.800 -0.045 0.000 2.443 134 G HA2 -0.012 3.948 3.960 0.000 0.000 0.219 134 G HA3 -0.012 3.948 3.960 0.000 0.000 0.219 134 G C 1.439 176.325 174.900 -0.023 0.000 1.131 134 G CA 1.135 46.217 45.100 -0.031 0.000 0.775 134 G HN 0.331 nan 8.290 nan 0.000 0.547 135 V N 1.099 120.998 119.914 -0.025 0.000 2.307 135 V HA -0.171 3.950 4.120 0.000 0.000 0.245 135 V C 2.858 178.946 176.094 -0.011 0.000 1.045 135 V CA 1.966 64.256 62.300 -0.016 0.000 1.024 135 V CB -0.464 31.350 31.823 -0.014 0.000 0.651 135 V HN 0.352 nan 8.190 nan 0.000 0.449 136 M N 0.626 120.217 119.600 -0.015 0.000 2.202 136 M HA -0.092 4.388 4.480 0.000 0.000 0.262 136 M C 2.136 178.431 176.300 -0.010 0.000 1.063 136 M CA 1.939 57.232 55.300 -0.011 0.000 1.097 136 M CB -0.780 31.811 32.600 -0.016 0.000 1.382 136 M HN 0.489 nan 8.290 nan 0.000 0.413 137 G N -0.439 108.354 108.800 -0.012 0.000 2.559 137 G HA2 -0.160 3.800 3.960 0.000 0.000 0.216 137 G HA3 -0.160 3.800 3.960 0.000 0.000 0.216 137 G C 1.312 176.209 174.900 -0.006 0.000 1.126 137 G CA 0.212 45.307 45.100 -0.009 0.000 0.778 137 G HN 0.501 nan 8.290 nan 0.000 0.543 138 Q N 0.142 119.939 119.800 -0.006 0.000 2.378 138 Q HA 0.048 4.388 4.340 0.000 0.000 0.205 138 Q C 0.378 176.378 176.000 -0.000 0.000 0.954 138 Q CA -0.204 55.597 55.803 -0.003 0.000 0.901 138 Q CB 0.140 28.876 28.738 -0.003 0.000 0.981 138 Q HN 0.316 nan 8.270 nan 0.000 0.483 139 N N 1.940 120.641 118.700 0.001 0.000 2.479 139 N HA -0.025 4.715 4.740 0.000 0.000 0.257 139 N C -0.201 175.310 175.510 0.002 0.000 1.232 139 N CA 0.179 53.230 53.050 0.003 0.000 0.920 139 N CB 0.607 39.096 38.487 0.003 0.000 1.105 139 N HN 0.112 nan 8.380 nan 0.000 0.444 140 E N 2.068 122.271 120.200 0.004 0.000 2.376 140 E HA 0.150 4.500 4.350 0.000 0.000 0.266 140 E C -2.242 174.360 176.600 0.004 0.000 1.009 140 E CA -1.264 55.139 56.400 0.004 0.000 0.902 140 E CB 0.315 30.018 29.700 0.004 0.000 0.972 140 E HN 0.292 nan 8.360 nan 0.000 0.439 141 P HA 0.059 nan 4.420 nan 0.000 0.271 141 P C -0.772 176.532 177.300 0.005 0.000 1.216 141 P CA -0.302 62.800 63.100 0.004 0.000 0.776 141 P CB 0.528 32.231 31.700 0.005 0.000 0.881 142 D N 1.596 122.000 120.400 0.006 0.000 2.314 142 D HA -0.067 4.573 4.640 0.000 0.000 0.252 142 D C 1.218 177.523 176.300 0.008 0.000 1.295 142 D CA -0.046 53.957 54.000 0.006 0.000 0.995 142 D CB -0.072 40.732 40.800 0.006 0.000 1.125 142 D HN 0.374 nan 8.370 nan 0.000 0.537 143 Q N -1.221 118.584 119.800 0.007 0.000 2.291 143 Q HA 0.023 4.363 4.340 0.000 0.000 0.205 143 Q C 1.630 177.637 176.000 0.011 0.000 0.970 143 Q CA 1.736 57.544 55.803 0.008 0.000 0.876 143 Q CB -0.493 28.248 28.738 0.006 0.000 0.935 143 Q HN 0.637 nan 8.270 nan 0.000 0.455 144 G N -1.333 107.476 108.800 0.015 0.000 3.284 144 G HA2 0.346 4.306 3.960 0.000 0.000 0.236 144 G HA3 0.346 4.306 3.960 0.000 0.000 0.236 144 G C 0.821 175.736 174.900 0.025 0.000 1.158 144 G CA 0.034 45.149 45.100 0.024 0.000 0.774 144 G HN 0.653 nan 8.290 nan 0.000 0.545 145 G N -0.711 108.099 108.800 0.017 0.000 2.199 145 G HA2 -0.294 3.667 3.960 0.000 0.000 0.254 145 G HA3 -0.294 3.667 3.960 0.000 0.000 0.254 145 G C 0.381 175.288 174.900 0.012 0.000 0.982 145 G CA 0.403 45.513 45.100 0.015 0.000 0.632 145 G HN 0.755 nan 8.290 nan 0.000 0.529 146 Q N 0.108 119.915 119.800 0.012 0.000 2.314 146 Q HA 0.592 4.932 4.340 0.000 0.000 0.258 146 Q C 1.341 177.343 176.000 0.003 0.000 0.954 146 Q CA -0.442 55.365 55.803 0.007 0.000 0.890 146 Q CB 0.398 29.142 28.738 0.010 0.000 1.210 146 Q HN 0.485 nan 8.270 nan 0.000 0.410 147 R N 2.013 122.513 120.500 -0.001 0.000 2.344 147 R HA 0.310 4.650 4.340 0.000 0.000 0.209 147 R C 0.048 176.344 176.300 -0.006 0.000 0.886 147 R CA 0.361 56.459 56.100 -0.003 0.000 1.040 147 R CB 1.373 31.671 30.300 -0.004 0.000 1.114 147 R HN 0.753 nan 8.270 nan 0.000 0.547 148 G N -0.150 108.645 108.800 -0.009 0.000 2.356 148 G HA2 0.384 4.344 3.960 0.000 0.000 0.294 148 G HA3 0.384 4.344 3.960 0.000 0.000 0.294 148 G C -1.833 173.058 174.900 -0.015 0.000 1.423 148 G CA -0.553 44.540 45.100 -0.012 0.000 0.806 148 G HN -0.098 nan 8.290 nan 0.000 0.527 149 V N 0.426 120.329 119.914 -0.019 0.000 2.686 149 V HA 0.594 4.714 4.120 0.000 0.000 0.306 149 V C -0.454 175.627 176.094 -0.022 0.000 1.065 149 V CA -0.561 61.726 62.300 -0.022 0.000 0.894 149 V CB 1.743 33.551 31.823 -0.025 0.000 1.004 149 V HN 0.691 nan 8.190 nan 0.000 0.424 150 I N 5.282 125.839 120.570 -0.022 0.000 2.406 150 I HA 0.545 4.716 4.170 0.000 0.000 0.290 150 I C -0.796 175.313 176.117 -0.014 0.000 0.999 150 I CA -0.382 60.907 61.300 -0.019 0.000 1.124 150 I CB 1.798 39.785 38.000 -0.021 0.000 1.289 150 I HN 0.433 nan 8.210 nan 0.000 0.441 151 I N 6.435 127.000 120.570 -0.008 0.000 2.436 151 I HA 0.371 4.541 4.170 0.000 0.000 0.289 151 I C -0.525 175.606 176.117 0.022 0.000 1.010 151 I CA -0.647 60.651 61.300 -0.003 0.000 1.098 151 I CB 1.468 39.454 38.000 -0.024 0.000 1.266 151 I HN 0.538 nan 8.210 nan 0.000 0.434 152 N N 3.596 122.315 118.700 0.031 0.000 2.432 152 N HA 0.513 5.253 4.740 0.000 0.000 0.292 152 N C -0.872 174.681 175.510 0.071 0.000 1.193 152 N CA -0.574 52.501 53.050 0.042 0.000 0.878 152 N CB 2.089 40.593 38.487 0.028 0.000 1.252 152 N HN 0.406 nan 8.380 nan 0.000 0.520 153 T N 0.363 114.953 114.554 0.060 0.000 2.791 153 T HA 0.596 4.946 4.350 0.000 0.000 0.288 153 T C 0.520 175.220 174.700 0.001 0.000 0.999 153 T CA -0.580 61.560 62.100 0.067 0.000 0.952 153 T CB 1.480 70.366 68.868 0.029 0.000 0.938 153 T HN 0.593 nan 8.240 nan 0.000 0.444 154 A N 2.915 125.740 122.820 0.008 0.000 3.748 154 A HA 0.947 5.267 4.320 0.000 0.000 0.180 154 A C 0.574 178.130 177.584 -0.047 0.000 1.758 154 A CA -0.340 51.660 52.037 -0.062 0.000 1.736 154 A CB 0.110 19.077 19.000 -0.055 0.000 1.559 154 A HN 0.882 nan 8.150 nan 0.000 0.575 155 S N -3.371 112.316 115.700 -0.022 0.000 2.622 155 S HA 0.263 4.733 4.470 0.000 0.000 0.275 155 S C 0.399 175.058 174.600 0.098 0.000 1.112 155 S CA 0.121 58.362 58.200 0.068 0.000 0.837 155 S CB 0.605 63.859 63.200 0.089 0.000 1.082 155 S HN 1.867 nan 8.310 nan 0.000 0.456 156 V N 1.904 121.940 119.914 0.204 0.000 2.720 156 V HA 0.129 4.250 4.120 0.000 0.000 0.256 156 V C 2.349 178.542 176.094 0.165 0.000 1.082 156 V CA 2.235 64.701 62.300 0.275 0.000 1.101 156 V CB -1.636 30.344 31.823 0.262 0.000 0.693 156 V HN 1.226 nan 8.190 nan 0.000 0.479 157 A N 0.552 123.442 122.820 0.116 0.000 2.178 157 A HA 0.157 4.477 4.320 0.000 0.000 0.218 157 A C 2.395 179.925 177.584 -0.091 0.000 1.157 157 A CA 1.701 53.788 52.037 0.083 0.000 0.689 157 A CB -0.776 18.376 19.000 0.254 0.000 0.787 157 A HN 1.018 nan 8.150 nan 0.000 0.465 158 A N -1.543 121.081 122.820 -0.326 0.000 2.067 158 A HA 0.165 4.485 4.320 0.000 0.000 0.219 158 A C 1.607 178.782 177.584 -0.682 0.000 1.158 158 A CA 1.379 53.052 52.037 -0.607 0.000 0.661 158 A CB -0.448 17.984 19.000 -0.946 0.000 0.801 158 A HN 0.507 nan 8.150 nan 0.000 0.452 159 F N -1.409 118.565 119.950 0.039 0.000 2.592 159 F HA 0.266 4.793 4.527 0.000 0.000 0.280 159 F C 0.700 176.527 175.800 0.045 0.000 1.083 159 F CA 0.273 58.296 58.000 0.039 0.000 1.365 159 F CB 0.268 39.292 39.000 0.039 0.000 1.100 159 F HN 0.062 nan 8.300 nan 0.000 0.633 160 E N 0.230 120.551 120.200 0.202 0.000 3.846 160 E HA 0.306 4.656 4.350 0.000 0.000 0.216 160 E C 0.367 177.032 176.600 0.107 0.000 1.092 160 E CA -0.313 56.174 56.400 0.144 0.000 1.370 160 E CB 0.531 30.314 29.700 0.139 0.000 1.227 160 E HN 0.159 nan 8.360 nan 0.000 0.442 161 G N 1.175 110.026 108.800 0.085 0.000 2.224 161 G HA2 -0.076 3.884 3.960 0.000 0.000 0.239 161 G HA3 -0.076 3.884 3.960 0.000 0.000 0.239 161 G C 0.039 174.990 174.900 0.085 0.000 1.240 161 G CA -0.076 45.078 45.100 0.089 0.000 0.896 161 G HN 0.180 nan 8.290 nan 0.000 0.496 162 Q N 0.283 120.135 119.800 0.086 0.000 2.199 162 Q HA 0.332 4.673 4.340 0.000 0.000 0.232 162 Q C 0.313 176.351 176.000 0.063 0.000 0.969 162 Q CA -1.000 54.842 55.803 0.066 0.000 0.925 162 Q CB 1.610 30.381 28.738 0.054 0.000 1.198 162 Q HN 0.351 nan 8.270 nan 0.000 0.494 163 V N 1.100 121.041 119.914 0.046 0.000 2.720 163 V HA -0.016 4.104 4.120 0.000 0.000 0.307 163 V C 1.320 177.448 176.094 0.057 0.000 1.071 163 V CA 2.163 64.490 62.300 0.044 0.000 1.199 163 V CB 0.022 31.855 31.823 0.017 0.000 0.900 163 V HN 1.127 nan 8.190 nan 0.000 0.494 164 G N 3.579 112.428 108.800 0.082 0.000 2.199 164 G HA2 -0.267 3.693 3.960 0.000 0.000 0.254 164 G HA3 -0.267 3.693 3.960 0.000 0.000 0.254 164 G C 0.529 175.504 174.900 0.125 0.000 0.982 164 G CA 0.464 45.623 45.100 0.098 0.000 0.632 164 G HN 0.686 nan 8.290 nan 0.000 0.529 165 Q N -0.157 119.721 119.800 0.130 0.000 2.188 165 Q HA 0.590 4.930 4.340 0.000 0.000 0.212 165 Q C 2.452 178.571 176.000 0.198 0.000 0.846 165 Q CA 0.453 56.354 55.803 0.164 0.000 0.989 165 Q CB 0.516 29.348 28.738 0.157 0.000 1.114 165 Q HN 0.647 nan 8.270 nan 0.000 0.488 166 A N 1.296 124.242 122.820 0.210 0.000 1.884 166 A HA -0.271 4.049 4.320 0.000 0.000 0.219 166 A C 2.233 179.969 177.584 0.253 0.000 1.197 166 A CA 2.109 54.278 52.037 0.221 0.000 0.637 166 A CB -0.633 18.493 19.000 0.211 0.000 0.827 166 A HN 0.459 nan 8.150 nan 0.000 0.450 167 A N -1.820 121.159 122.820 0.265 0.000 1.858 167 A HA -0.110 4.210 4.320 0.000 0.000 0.216 167 A C 2.186 179.708 177.584 -0.103 0.000 1.190 167 A CA 1.771 53.763 52.037 -0.075 0.000 0.617 167 A CB -0.953 18.071 19.000 0.040 0.000 0.827 167 A HN 0.737 nan 8.150 nan 0.000 0.443 168 Y N 1.319 121.584 120.300 -0.058 0.000 2.128 168 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 168 Y C 2.813 178.669 175.900 -0.074 0.000 1.154 168 Y CA 2.001 60.062 58.100 -0.065 0.000 1.149 168 Y CB -0.409 38.041 38.460 -0.018 0.000 0.976 168 Y HN 0.303 nan 8.280 nan 0.000 0.505 169 S N 0.060 115.781 115.700 0.035 0.000 2.402 169 S HA -0.150 4.320 4.470 0.000 0.000 0.229 169 S C 2.238 176.764 174.600 -0.123 0.000 1.021 169 S CA 0.805 58.962 58.200 -0.071 0.000 0.974 169 S CB -0.713 62.502 63.200 0.025 0.000 0.800 169 S HN 0.626 nan 8.310 nan 0.000 0.484 170 A N 1.988 124.766 122.820 -0.070 0.000 1.877 170 A HA -0.134 4.186 4.320 0.000 0.000 0.216 170 A C 2.385 179.868 177.584 -0.168 0.000 1.186 170 A CA 2.088 54.084 52.037 -0.068 0.000 0.620 170 A CB -1.066 17.941 19.000 0.012 0.000 0.822 170 A HN 0.630 nan 8.150 nan 0.000 0.443 171 S N -0.477 115.067 115.700 -0.260 0.000 2.383 171 S HA -0.141 4.329 4.470 0.000 0.000 0.227 171 S C 1.793 176.237 174.600 -0.260 0.000 1.026 171 S CA 1.397 59.442 58.200 -0.258 0.000 0.981 171 S CB -0.207 62.824 63.200 -0.281 0.000 0.818 171 S HN 0.445 nan 8.310 nan 0.000 0.472 172 K N 1.326 121.517 120.400 -0.347 0.000 2.167 172 K HA 0.194 4.514 4.320 0.000 0.000 0.203 172 K C 2.368 178.808 176.600 -0.266 0.000 1.052 172 K CA 1.055 57.142 56.287 -0.333 0.000 0.956 172 K CB -1.306 30.917 32.500 -0.462 0.000 0.735 172 K HN 0.517 nan 8.250 nan 0.000 0.451 173 G N 1.070 109.719 108.800 -0.252 0.000 2.432 173 G HA2 -0.205 3.755 3.960 0.000 0.000 0.219 173 G HA3 -0.205 3.755 3.960 0.000 0.000 0.219 173 G C 1.654 176.471 174.900 -0.139 0.000 1.135 173 G CA 1.067 46.040 45.100 -0.212 0.000 0.767 173 G HN 0.406 nan 8.290 nan 0.000 0.550 174 G N 1.020 109.746 108.800 -0.124 0.000 2.418 174 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 174 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 174 G C 1.754 176.609 174.900 -0.075 0.000 1.158 174 G CA 0.758 45.803 45.100 -0.091 0.000 0.771 174 G HN 0.443 nan 8.290 nan 0.000 0.545 175 I N 0.315 120.833 120.570 -0.087 0.000 2.226 175 I HA -0.146 4.025 4.170 0.000 0.000 0.245 175 I C 2.761 178.860 176.117 -0.030 0.000 1.100 175 I CA 0.417 61.688 61.300 -0.048 0.000 1.374 175 I CB -0.198 37.765 38.000 -0.063 0.000 1.057 175 I HN 0.021 nan 8.210 nan 0.000 0.413 176 V N 0.976 120.855 119.914 -0.058 0.000 2.295 176 V HA -0.234 3.887 4.120 0.000 0.000 0.246 176 V C 2.575 178.674 176.094 0.009 0.000 1.049 176 V CA 2.267 64.562 62.300 -0.008 0.000 1.024 176 V CB -1.383 30.411 31.823 -0.047 0.000 0.648 176 V HN 0.581 nan 8.190 nan 0.000 0.447 177 G N 0.401 109.190 108.800 -0.018 0.000 2.432 177 G HA2 -0.271 3.689 3.960 0.000 0.000 0.219 177 G HA3 -0.271 3.689 3.960 0.000 0.000 0.219 177 G C 1.490 176.389 174.900 -0.003 0.000 1.135 177 G CA 1.119 46.215 45.100 -0.006 0.000 0.767 177 G HN 0.639 nan 8.290 nan 0.000 0.550 178 M N -0.321 119.276 119.600 -0.006 0.000 2.561 178 M HA 0.261 4.741 4.480 0.000 0.000 0.238 178 M C 1.855 178.174 176.300 0.033 0.000 1.131 178 M CA 1.009 56.314 55.300 0.008 0.000 1.046 178 M CB -0.356 32.247 32.600 0.006 0.000 1.532 178 M HN -0.093 nan 8.290 nan 0.000 0.497 179 T N 2.202 116.773 114.554 0.028 0.000 2.708 179 T HA -0.104 4.246 4.350 0.000 0.000 0.266 179 T C 1.706 176.419 174.700 0.023 0.000 1.037 179 T CA 1.671 63.789 62.100 0.031 0.000 1.146 179 T CB -0.229 68.657 68.868 0.031 0.000 0.865 179 T HN 0.408 nan 8.240 nan 0.000 0.435 180 L N 2.565 123.799 121.223 0.018 0.000 2.027 180 L HA 0.026 4.366 4.340 0.000 0.000 0.206 180 L C -0.747 176.129 176.870 0.010 0.000 1.074 180 L CA 1.781 56.626 54.840 0.008 0.000 0.745 180 L CB -1.219 40.844 42.059 0.007 0.000 0.898 180 L HN 0.117 nan 8.230 nan 0.000 0.433 181 P HA -0.177 nan 4.420 nan 0.000 0.217 181 P C 2.056 179.376 177.300 0.033 0.000 1.150 181 P CA 1.783 64.894 63.100 0.018 0.000 0.832 181 P CB -0.063 31.646 31.700 0.014 0.000 0.787 182 I N -0.140 120.459 120.570 0.049 0.000 2.315 182 I HA -0.176 3.994 4.170 0.000 0.000 0.248 182 I C 2.605 178.739 176.117 0.028 0.000 1.117 182 I CA 1.193 62.530 61.300 0.062 0.000 1.404 182 I CB -0.794 37.261 38.000 0.091 0.000 1.071 182 I HN -0.096 nan 8.210 nan 0.000 0.419 183 A N 1.121 123.948 122.820 0.013 0.000 1.908 183 A HA -0.221 4.099 4.320 0.000 0.000 0.218 183 A C 2.394 179.973 177.584 -0.009 0.000 1.181 183 A CA 1.610 53.643 52.037 -0.007 0.000 0.627 183 A CB -0.561 18.426 19.000 -0.021 0.000 0.818 183 A HN 0.317 nan 8.150 nan 0.000 0.445 184 R N -0.556 119.942 120.500 -0.003 0.000 2.092 184 R HA -0.096 4.244 4.340 0.000 0.000 0.231 184 R C 1.659 177.961 176.300 0.003 0.000 1.119 184 R CA 1.324 57.421 56.100 -0.004 0.000 0.970 184 R CB -0.360 29.939 30.300 -0.001 0.000 0.864 184 R HN 0.455 nan 8.270 nan 0.000 0.440 185 D N 0.694 121.102 120.400 0.014 0.000 2.123 185 D HA -0.127 4.513 4.640 0.000 0.000 0.196 185 D C 1.630 177.936 176.300 0.010 0.000 0.992 185 D CA 1.196 55.207 54.000 0.019 0.000 0.833 185 D CB 0.042 40.864 40.800 0.037 0.000 0.954 185 D HN 0.197 nan 8.370 nan 0.000 0.455 186 L N 0.123 121.349 121.223 0.005 0.000 2.592 186 L HA 0.226 4.566 4.340 0.000 0.000 0.227 186 L C 2.165 179.031 176.870 -0.007 0.000 1.127 186 L CA -0.038 54.800 54.840 -0.003 0.000 0.884 186 L CB -0.061 41.993 42.059 -0.008 0.000 1.065 186 L HN -0.080 nan 8.230 nan 0.000 0.457 187 A N 1.362 124.176 122.820 -0.009 0.000 1.978 187 A HA -0.091 4.229 4.320 0.000 0.000 0.220 187 A C -0.108 177.472 177.584 -0.006 0.000 1.170 187 A CA 1.320 53.349 52.037 -0.013 0.000 0.636 187 A CB -1.441 17.549 19.000 -0.017 0.000 0.810 187 A HN 0.300 nan 8.150 nan 0.000 0.448 188 P HA -0.029 nan 4.420 nan 0.000 0.226 188 P C 0.933 178.233 177.300 -0.000 0.000 1.153 188 P CA 0.801 63.901 63.100 0.000 0.000 0.777 188 P CB -0.168 31.533 31.700 0.002 0.000 0.794 189 I N -6.303 114.266 120.570 -0.002 0.000 3.974 189 I HA 0.544 4.714 4.170 0.000 0.000 0.334 189 I C 0.676 176.791 176.117 -0.003 0.000 1.437 189 I CA -0.134 61.164 61.300 -0.003 0.000 1.113 189 I CB -0.449 37.548 38.000 -0.005 0.000 1.063 189 I HN -0.080 nan 8.210 nan 0.000 0.400 190 G N 2.805 111.603 108.800 -0.004 0.000 2.298 190 G HA2 -0.230 3.730 3.960 0.000 0.000 0.287 190 G HA3 -0.230 3.730 3.960 0.000 0.000 0.287 190 G C -0.268 174.627 174.900 -0.008 0.000 1.075 190 G CA 0.089 45.187 45.100 -0.004 0.000 0.960 190 G HN 0.523 nan 8.290 nan 0.000 0.502 191 I N 0.243 120.806 120.570 -0.012 0.000 2.382 191 I HA 0.384 4.555 4.170 0.000 0.000 0.286 191 I C 0.907 177.012 176.117 -0.020 0.000 1.002 191 I CA -0.900 60.391 61.300 -0.016 0.000 1.135 191 I CB 1.239 39.228 38.000 -0.018 0.000 1.288 191 I HN 0.079 nan 8.210 nan 0.000 0.448 192 R N 4.480 124.967 120.500 -0.023 0.000 2.531 192 R HA 0.625 4.966 4.340 0.000 0.000 0.273 192 R C -0.972 175.312 176.300 -0.026 0.000 1.070 192 R CA -0.576 55.506 56.100 -0.031 0.000 1.112 192 R CB 1.551 31.830 30.300 -0.034 0.000 1.049 192 R HN 0.330 nan 8.270 nan 0.000 0.508 193 V N 3.012 122.911 119.914 -0.026 0.000 2.482 193 V HA 0.342 4.462 4.120 0.000 0.000 0.295 193 V C -0.641 175.444 176.094 -0.015 0.000 1.026 193 V CA -0.707 61.584 62.300 -0.015 0.000 0.856 193 V CB 1.822 33.642 31.823 -0.005 0.000 1.001 193 V HN 0.439 nan 8.190 nan 0.000 0.424 194 V N 3.241 123.147 119.914 -0.012 0.000 2.789 194 V HA 0.656 4.776 4.120 0.000 0.000 0.311 194 V C -0.092 176.005 176.094 0.004 0.000 1.073 194 V CA -0.380 61.914 62.300 -0.010 0.000 0.921 194 V CB 2.664 34.472 31.823 -0.025 0.000 1.009 194 V HN 0.839 nan 8.190 nan 0.000 0.426 195 T N 4.861 119.427 114.554 0.020 0.000 2.841 195 T HA 0.680 5.030 4.350 0.000 0.000 0.283 195 T C -0.451 174.280 174.700 0.051 0.000 1.000 195 T CA -0.225 61.898 62.100 0.038 0.000 0.977 195 T CB 1.264 70.161 68.868 0.049 0.000 0.979 195 T HN 0.398 nan 8.240 nan 0.000 0.446 196 I N 2.277 122.886 120.570 0.066 0.000 2.392 196 I HA 0.583 4.753 4.170 0.000 0.000 0.295 196 I C 0.258 176.459 176.117 0.139 0.000 0.985 196 I CA -0.930 60.423 61.300 0.089 0.000 1.221 196 I CB 1.474 39.506 38.000 0.053 0.000 1.366 196 I HN 0.652 nan 8.210 nan 0.000 0.467 197 A N 8.249 131.166 122.820 0.163 0.000 2.511 197 A HA 0.644 4.964 4.320 0.000 0.000 0.340 197 A C -2.589 175.120 177.584 0.208 0.000 1.396 197 A CA -1.562 50.589 52.037 0.190 0.000 0.887 197 A CB -0.193 18.983 19.000 0.294 0.000 1.145 197 A HN 0.322 nan 8.150 nan 0.000 0.497 198 P HA 0.270 nan 4.420 nan 0.000 0.272 198 P C 0.992 178.482 177.300 0.316 0.000 1.223 198 P CA 0.193 63.439 63.100 0.245 0.000 0.784 198 P CB 1.271 32.966 31.700 -0.008 0.000 0.923 199 G N 1.783 110.830 108.800 0.412 0.000 2.908 199 G HA2 0.253 4.213 3.960 0.000 0.000 0.188 199 G HA3 0.253 4.213 3.960 0.000 0.000 0.188 199 G C -0.578 174.495 174.900 0.290 0.000 1.903 199 G CA -0.251 45.016 45.100 0.279 0.000 0.883 199 G HN 0.394 nan 8.290 nan 0.000 0.515 200 L N 0.522 121.849 121.223 0.174 0.000 2.305 200 L HA 0.535 4.875 4.340 0.000 0.000 0.284 200 L C -1.349 175.517 176.870 -0.006 0.000 1.013 200 L CA -0.469 54.439 54.840 0.114 0.000 0.819 200 L CB 1.758 43.832 42.059 0.025 0.000 1.227 200 L HN 0.136 nan 8.230 nan 0.000 0.417 201 F N 1.168 121.120 119.950 0.003 0.000 2.522 201 F HA 0.567 5.094 4.527 0.000 0.000 0.324 201 F C 0.544 176.333 175.800 -0.019 0.000 1.077 201 F CA -0.733 57.264 58.000 -0.006 0.000 0.944 201 F CB 2.008 41.000 39.000 -0.015 0.000 1.175 201 F HN 0.422 nan 8.300 nan 0.000 0.468 202 A N 2.399 125.267 122.820 0.080 0.000 2.797 202 A HA 0.516 4.836 4.320 0.000 0.000 0.296 202 A C 0.008 177.636 177.584 0.073 0.000 1.580 202 A CA 0.242 52.305 52.037 0.044 0.000 1.277 202 A CB -1.155 17.846 19.000 0.003 0.000 1.101 202 A HN 0.738 nan 8.150 nan 0.000 0.562 203 T N -1.063 113.526 114.554 0.058 0.000 2.841 203 T HA 0.621 4.971 4.350 0.000 0.000 0.296 203 T C -2.527 172.178 174.700 0.008 0.000 1.166 203 T CA -1.464 60.655 62.100 0.032 0.000 1.007 203 T CB 1.466 70.346 68.868 0.020 0.000 1.253 203 T HN 0.019 nan 8.240 nan 0.000 0.511 204 P HA 0.061 nan 4.420 nan 0.000 0.228 204 P C 1.436 178.727 177.300 -0.015 0.000 1.151 204 P CA 0.129 63.222 63.100 -0.011 0.000 0.770 204 P CB 0.001 31.693 31.700 -0.014 0.000 0.786 205 L N -0.868 120.345 121.223 -0.016 0.000 2.191 205 L HA -0.108 4.232 4.340 0.000 0.000 0.212 205 L C 1.883 178.734 176.870 -0.032 0.000 1.103 205 L CA 1.473 56.297 54.840 -0.027 0.000 0.769 205 L CB -0.949 41.093 42.059 -0.028 0.000 0.908 205 L HN -0.086 nan 8.230 nan 0.000 0.438 206 L N -0.656 120.556 121.223 -0.018 0.000 2.349 206 L HA -0.210 4.130 4.340 0.000 0.000 0.220 206 L C 2.316 179.173 176.870 -0.022 0.000 1.130 206 L CA 1.423 56.252 54.840 -0.019 0.000 0.791 206 L CB -1.313 40.742 42.059 -0.007 0.000 0.918 206 L HN 0.510 nan 8.230 nan 0.000 0.444 207 T N -4.161 110.380 114.554 -0.022 0.000 2.996 207 T HA -0.177 4.174 4.350 0.000 0.000 0.271 207 T C 1.803 176.489 174.700 -0.024 0.000 1.126 207 T CA 1.367 63.455 62.100 -0.019 0.000 1.103 207 T CB -0.762 68.095 68.868 -0.019 0.000 0.870 207 T HN 0.540 nan 8.240 nan 0.000 0.528 208 T N 0.456 114.986 114.554 -0.040 0.000 2.867 208 T HA 0.143 4.493 4.350 0.000 0.000 0.268 208 T C 0.953 175.630 174.700 -0.038 0.000 1.057 208 T CA 0.228 62.297 62.100 -0.052 0.000 1.136 208 T CB -0.714 68.096 68.868 -0.097 0.000 0.874 208 T HN 0.435 nan 8.240 nan 0.000 0.466 209 L N 2.334 123.542 121.223 -0.025 0.000 2.464 209 L HA 0.228 4.569 4.340 0.000 0.000 0.264 209 L C -0.705 176.175 176.870 0.016 0.000 1.199 209 L CA -2.077 52.762 54.840 -0.002 0.000 0.818 209 L CB 0.246 42.314 42.059 0.015 0.000 1.102 209 L HN -0.027 nan 8.230 nan 0.000 0.473 210 P HA -0.234 nan 4.420 nan 0.000 0.210 210 P C -0.088 177.242 177.300 0.050 0.000 1.151 210 P CA 2.008 65.129 63.100 0.036 0.000 0.949 210 P CB 0.185 31.907 31.700 0.038 0.000 0.786 211 D N -4.349 116.106 120.400 0.092 0.000 2.433 211 D HA -0.073 4.567 4.640 0.000 0.000 0.526 211 D C 1.112 177.538 176.300 0.209 0.000 0.339 211 D CA 0.011 54.069 54.000 0.097 0.000 0.970 211 D CB -1.150 39.689 40.800 0.065 0.000 1.859 211 D HN 0.206 nan 8.370 nan 0.000 0.552 212 K N 1.504 122.087 120.400 0.303 0.000 2.487 212 K HA 0.206 4.526 4.320 0.000 0.000 0.192 212 K C 1.679 178.885 176.600 1.010 0.000 1.027 212 K CA 0.406 57.172 56.287 0.799 0.000 1.054 212 K CB 0.972 33.690 32.500 0.363 0.000 0.824 212 K HN 0.056 nan 8.250 nan 0.000 0.510 213 V N 0.325 120.537 119.914 0.497 0.000 3.085 213 V HA -0.010 4.110 4.120 0.000 0.000 0.245 213 V C 2.151 178.531 176.094 0.476 0.000 1.114 213 V CA 0.686 63.216 62.300 0.382 0.000 1.108 213 V CB -0.066 31.813 31.823 0.092 0.000 0.798 213 V HN 0.240 nan 8.190 nan 0.000 0.471 214 R N 0.879 121.542 120.500 0.273 0.000 2.115 214 R HA -0.064 4.276 4.340 0.000 0.000 0.226 214 R C 1.553 177.835 176.300 -0.030 0.000 1.100 214 R CA 1.222 57.382 56.100 0.100 0.000 0.980 214 R CB -0.107 30.215 30.300 0.038 0.000 0.875 214 R HN 0.412 nan 8.270 nan 0.000 0.445 215 N N 0.041 118.607 118.700 -0.224 0.000 2.575 215 N HA -0.076 4.664 4.740 0.000 0.000 0.192 215 N C -0.078 174.849 175.510 -0.972 0.000 1.200 215 N CA 0.736 53.413 53.050 -0.622 0.000 0.897 215 N CB 0.132 38.180 38.487 -0.731 0.000 0.990 215 N HN 0.258 nan 8.380 nan 0.000 0.449 216 F N -1.079 118.865 119.950 -0.011 0.000 2.789 216 F HA 0.302 4.829 4.527 0.001 0.000 0.320 216 F C 1.824 177.618 175.800 -0.009 0.000 1.079 216 F CA -0.399 57.596 58.000 -0.008 0.000 1.205 216 F CB -0.151 38.846 39.000 -0.005 0.000 1.046 216 F HN -0.119 nan 8.300 nan 0.000 0.586 217 L N 0.441 121.744 121.223 0.132 0.000 2.103 217 L HA -0.339 4.001 4.340 0.000 0.000 0.215 217 L C 2.622 179.514 176.870 0.036 0.000 1.080 217 L CA 1.685 56.569 54.840 0.073 0.000 0.764 217 L CB -0.680 41.398 42.059 0.033 0.000 0.890 217 L HN 0.264 nan 8.230 nan 0.000 0.435 218 A N -0.490 122.334 122.820 0.008 0.000 1.968 218 A HA -0.174 4.147 4.320 0.000 0.000 0.217 218 A C 2.446 180.036 177.584 0.009 0.000 1.169 218 A CA 1.530 53.558 52.037 -0.015 0.000 0.638 218 A CB -0.518 18.459 19.000 -0.037 0.000 0.812 218 A HN 0.556 nan 8.150 nan 0.000 0.446 219 S N -0.601 115.121 115.700 0.036 0.000 2.419 219 S HA -0.184 4.286 4.470 0.000 0.000 0.233 219 S C 1.653 176.283 174.600 0.048 0.000 1.016 219 S CA 1.311 59.540 58.200 0.049 0.000 0.974 219 S CB -0.341 62.903 63.200 0.074 0.000 0.786 219 S HN 0.571 nan 8.310 nan 0.000 0.492 220 Q N 0.713 120.542 119.800 0.049 0.000 2.389 220 Q HA 0.257 4.597 4.340 0.000 0.000 0.204 220 Q C 0.180 176.202 176.000 0.036 0.000 0.944 220 Q CA 0.253 56.083 55.803 0.044 0.000 0.908 220 Q CB -0.047 28.720 28.738 0.048 0.000 1.002 220 Q HN 0.490 nan 8.270 nan 0.000 0.493 221 V N 2.919 122.847 119.914 0.023 0.000 2.406 221 V HA 0.074 4.194 4.120 0.000 0.000 0.272 221 V C -1.567 174.548 176.094 0.035 0.000 1.043 221 V CA -1.035 61.273 62.300 0.013 0.000 0.915 221 V CB 1.143 32.947 31.823 -0.031 0.000 0.988 221 V HN 0.005 nan 8.190 nan 0.000 0.466 222 P HA -0.033 nan 4.420 nan 0.000 0.213 222 P C -0.248 177.168 177.300 0.194 0.000 1.170 222 P CA 1.220 64.382 63.100 0.104 0.000 0.893 222 P CB 0.236 31.996 31.700 0.099 0.000 0.784 223 F N -2.424 117.523 119.950 -0.005 0.000 2.680 223 F HA 0.369 4.896 4.527 0.000 0.000 0.315 223 F C -2.940 172.851 175.800 -0.014 0.000 1.099 223 F CA -2.529 55.465 58.000 -0.010 0.000 1.033 223 F CB 0.471 39.468 39.000 -0.006 0.000 1.285 223 F HN -0.261 nan 8.300 nan 0.000 0.457 224 P HA 0.129 nan 4.420 nan 0.000 0.266 224 P C -0.699 176.366 177.300 -0.392 0.000 1.195 224 P CA 0.012 62.430 63.100 -1.137 0.000 0.768 224 P CB 0.924 32.140 31.700 -0.806 0.000 0.838 225 S N 2.908 118.496 115.700 -0.188 0.000 3.729 225 S HA 0.324 4.794 4.470 0.000 0.000 0.235 225 S C -0.054 174.495 174.600 -0.085 0.000 1.367 225 S CA -0.516 57.648 58.200 -0.059 0.000 0.907 225 S CB -1.219 62.004 63.200 0.038 0.000 1.471 225 S HN 0.500 nan 8.310 nan 0.000 0.476 226 R N 1.414 121.838 120.500 -0.127 0.000 2.752 226 R HA 0.410 4.750 4.340 0.000 0.000 0.277 226 R C -1.476 174.724 176.300 -0.166 0.000 1.024 226 R CA -1.129 54.894 56.100 -0.129 0.000 0.866 226 R CB 0.282 30.498 30.300 -0.141 0.000 1.278 226 R HN 0.215 nan 8.270 nan 0.000 0.473 227 L N 1.130 122.256 121.223 -0.162 0.000 2.467 227 L HA 0.328 4.668 4.340 0.000 0.000 0.270 227 L C 1.178 177.827 176.870 -0.369 0.000 1.205 227 L CA 0.264 54.968 54.840 -0.227 0.000 0.828 227 L CB 0.410 42.377 42.059 -0.153 0.000 1.101 227 L HN 0.883 nan 8.230 nan 0.000 0.479 228 G N 0.388 108.756 108.800 -0.721 0.000 2.544 228 G HA2 0.092 4.052 3.960 0.000 0.000 0.242 228 G HA3 0.092 4.052 3.960 0.000 0.000 0.242 228 G C -0.749 173.830 174.900 -0.535 0.000 1.247 228 G CA -0.316 44.095 45.100 -1.148 0.000 0.840 228 G HN 0.660 nan 8.290 nan 0.000 0.578 229 D N 1.465 121.761 120.400 -0.173 0.000 2.193 229 D HA 0.294 4.934 4.640 0.000 0.000 0.244 229 D C -1.489 175.026 176.300 0.360 0.000 1.064 229 D CA -2.275 51.775 54.000 0.084 0.000 0.845 229 D CB 2.068 42.886 40.800 0.031 0.000 1.148 229 D HN -0.036 nan 8.370 nan 0.000 0.464 230 P HA -0.152 nan 4.420 nan 0.000 0.217 230 P C 0.904 178.359 177.300 0.258 0.000 1.148 230 P CA 1.729 65.007 63.100 0.297 0.000 0.834 230 P CB 0.162 31.946 31.700 0.140 0.000 0.783 231 A N -0.385 122.551 122.820 0.194 0.000 2.070 231 A HA -0.216 4.105 4.320 0.000 0.000 0.220 231 A C 2.054 179.754 177.584 0.193 0.000 1.159 231 A CA 1.492 53.624 52.037 0.159 0.000 0.656 231 A CB -0.999 18.060 19.000 0.098 0.000 0.800 231 A HN 0.232 nan 8.150 nan 0.000 0.453 232 E N -1.752 118.596 120.200 0.247 0.000 2.107 232 E HA -0.167 4.183 4.350 0.000 0.000 0.191 232 E C 1.759 178.539 176.600 0.300 0.000 0.982 232 E CA 1.204 57.755 56.400 0.252 0.000 0.809 232 E CB -0.300 29.546 29.700 0.244 0.000 0.756 232 E HN 0.811 nan 8.360 nan 0.000 0.459 233 Y N 1.457 121.871 120.300 0.190 0.000 2.181 233 Y HA -0.248 4.302 4.550 0.000 0.000 0.288 233 Y C 2.265 178.176 175.900 0.017 0.000 1.146 233 Y CA 1.501 59.592 58.100 -0.016 0.000 1.164 233 Y CB -0.270 38.002 38.460 -0.315 0.000 0.982 233 Y HN 0.005 nan 8.280 nan 0.000 0.515 234 A N -0.221 122.706 122.820 0.178 0.000 1.908 234 A HA -0.281 4.039 4.320 0.000 0.000 0.218 234 A C 2.312 179.902 177.584 0.011 0.000 1.181 234 A CA 1.900 53.984 52.037 0.078 0.000 0.627 234 A CB -1.413 17.667 19.000 0.134 0.000 0.818 234 A HN 0.765 nan 8.150 nan 0.000 0.445 235 H N -0.622 118.437 119.070 -0.017 0.000 2.387 235 H HA -0.122 4.434 4.556 0.000 0.000 0.299 235 H C 1.964 177.251 175.328 -0.069 0.000 1.090 235 H CA 1.865 57.897 56.048 -0.026 0.000 1.332 235 H CB -0.120 29.646 29.762 0.008 0.000 1.386 235 H HN 0.366 nan 8.280 nan 0.000 0.516 236 L N 0.697 121.881 121.223 -0.066 0.000 2.093 236 L HA -0.102 4.238 4.340 0.000 0.000 0.208 236 L C 2.595 179.303 176.870 -0.270 0.000 1.085 236 L CA 0.923 55.659 54.840 -0.174 0.000 0.755 236 L CB -0.657 41.330 42.059 -0.121 0.000 0.904 236 L HN 0.056 nan 8.230 nan 0.000 0.435 237 V N -0.104 119.596 119.914 -0.356 0.000 2.287 237 V HA -0.370 3.750 4.120 0.000 0.000 0.248 237 V C 2.601 178.579 176.094 -0.192 0.000 1.053 237 V CA 2.186 64.310 62.300 -0.292 0.000 1.027 237 V CB -0.732 30.919 31.823 -0.287 0.000 0.646 237 V HN 0.685 nan 8.190 nan 0.000 0.447 238 Q N -0.363 119.325 119.800 -0.187 0.000 2.096 238 Q HA -0.287 4.054 4.340 0.000 0.000 0.204 238 Q C 2.290 178.180 176.000 -0.184 0.000 0.982 238 Q CA 2.528 58.233 55.803 -0.164 0.000 0.850 238 Q CB -0.213 28.429 28.738 -0.159 0.000 0.901 238 Q HN 0.702 nan 8.270 nan 0.000 0.422 239 M N -0.040 119.400 119.600 -0.265 0.000 2.159 239 M HA -0.136 4.345 4.480 0.000 0.000 0.263 239 M C 1.752 177.980 176.300 -0.120 0.000 1.063 239 M CA 1.297 56.477 55.300 -0.200 0.000 1.110 239 M CB 0.045 32.508 32.600 -0.228 0.000 1.374 239 M HN 0.156 nan 8.290 nan 0.000 0.411 240 V N 1.103 120.943 119.914 -0.123 0.000 2.427 240 V HA -0.266 3.855 4.120 0.000 0.000 0.248 240 V C 2.348 178.403 176.094 -0.066 0.000 1.051 240 V CA 1.749 63.998 62.300 -0.084 0.000 1.048 240 V CB -0.646 31.119 31.823 -0.096 0.000 0.666 240 V HN 0.525 nan 8.190 nan 0.000 0.456 241 I N -0.243 120.282 120.570 -0.076 0.000 2.394 241 I HA -0.209 3.961 4.170 0.000 0.000 0.251 241 I C 2.474 178.565 176.117 -0.043 0.000 1.136 241 I CA 1.496 62.763 61.300 -0.055 0.000 1.425 241 I CB -0.299 37.666 38.000 -0.059 0.000 1.079 241 I HN 0.381 nan 8.210 nan 0.000 0.425 242 E N 0.210 120.379 120.200 -0.052 0.000 2.112 242 E HA -0.082 4.268 4.350 0.000 0.000 0.190 242 E C 0.956 177.547 176.600 -0.016 0.000 0.979 242 E CA 0.193 56.572 56.400 -0.036 0.000 0.814 242 E CB 0.023 29.694 29.700 -0.047 0.000 0.762 242 E HN 0.299 nan 8.360 nan 0.000 0.460 243 N N 1.316 120.007 118.700 -0.014 0.000 2.411 243 N HA 0.020 4.760 4.740 0.000 0.000 0.259 243 N C -2.103 173.435 175.510 0.046 0.000 1.103 243 N CA -1.412 51.649 53.050 0.019 0.000 0.954 243 N CB 1.288 39.788 38.487 0.020 0.000 1.085 243 N HN -0.151 nan 8.380 nan 0.000 0.485 244 P HA 0.006 nan 4.420 nan 0.000 0.230 244 P C 0.480 177.885 177.300 0.175 0.000 1.158 244 P CA 0.659 63.818 63.100 0.099 0.000 0.769 244 P CB 0.058 31.814 31.700 0.094 0.000 0.807 245 F N -1.169 118.774 119.950 -0.013 0.000 2.678 245 F HA 0.284 4.811 4.527 0.000 0.000 0.305 245 F C 0.573 176.368 175.800 -0.009 0.000 1.090 245 F CA -0.641 57.354 58.000 -0.009 0.000 1.272 245 F CB 0.131 39.127 39.000 -0.007 0.000 1.060 245 F HN -0.263 nan 8.300 nan 0.000 0.576 246 L N 2.080 123.313 121.223 0.017 0.000 2.315 246 L HA 0.300 4.640 4.340 0.000 0.000 0.283 246 L C -0.645 176.175 176.870 -0.083 0.000 1.089 246 L CA 0.241 55.058 54.840 -0.037 0.000 0.833 246 L CB -0.238 41.816 42.059 -0.008 0.000 1.170 246 L HN 0.127 nan 8.230 nan 0.000 0.442 247 N N 2.782 121.411 118.700 -0.119 0.000 2.555 247 N HA 0.472 5.212 4.740 0.000 0.000 0.265 247 N C 0.100 175.557 175.510 -0.089 0.000 1.135 247 N CA 0.222 53.208 53.050 -0.106 0.000 0.925 247 N CB 1.787 40.183 38.487 -0.152 0.000 1.662 247 N HN 0.669 nan 8.380 nan 0.000 0.489 248 G N 1.115 109.883 108.800 -0.053 0.000 2.160 248 G HA2 -0.239 3.721 3.960 0.000 0.000 0.251 248 G HA3 -0.239 3.721 3.960 0.000 0.000 0.251 248 G C -0.141 174.747 174.900 -0.019 0.000 1.008 248 G CA 0.908 45.988 45.100 -0.033 0.000 0.724 248 G HN 0.776 nan 8.290 nan 0.000 0.514 249 E N -0.736 119.456 120.200 -0.014 0.000 2.299 249 E HA 0.727 5.078 4.350 0.000 0.000 0.265 249 E C -0.410 176.205 176.600 0.025 0.000 0.911 249 E CA -0.823 55.578 56.400 0.002 0.000 0.789 249 E CB 2.142 31.834 29.700 -0.013 0.000 1.246 249 E HN 0.394 nan 8.360 nan 0.000 0.427 250 V N 4.217 124.159 119.914 0.048 0.000 2.495 250 V HA 0.493 4.613 4.120 0.000 0.000 0.298 250 V C -0.253 175.878 176.094 0.061 0.000 1.031 250 V CA -0.627 61.725 62.300 0.086 0.000 0.871 250 V CB 1.397 33.324 31.823 0.175 0.000 0.988 250 V HN 0.629 nan 8.190 nan 0.000 0.432 251 I N 4.788 125.398 120.570 0.066 0.000 2.389 251 I HA 0.496 4.666 4.170 0.000 0.000 0.288 251 I C 0.213 176.383 176.117 0.088 0.000 0.999 251 I CA -0.620 60.711 61.300 0.051 0.000 1.129 251 I CB 1.611 39.630 38.000 0.031 0.000 1.288 251 I HN 0.489 nan 8.210 nan 0.000 0.444 252 R N 5.088 125.634 120.500 0.077 0.000 2.389 252 R HA 0.401 4.741 4.340 0.000 0.000 0.295 252 R C -0.776 175.603 176.300 0.131 0.000 1.075 252 R CA -0.524 55.647 56.100 0.118 0.000 1.005 252 R CB 0.853 31.199 30.300 0.078 0.000 0.987 252 R HN 0.360 nan 8.270 nan 0.000 0.452 253 L N 4.266 125.604 121.223 0.193 0.000 2.433 253 L HA 0.274 4.615 4.340 0.000 0.000 0.256 253 L C -0.935 176.129 176.870 0.323 0.000 1.063 253 L CA 0.068 55.054 54.840 0.244 0.000 0.922 253 L CB 0.906 43.129 42.059 0.273 0.000 1.238 253 L HN 0.746 nan 8.230 nan 0.000 0.466 254 D N 1.064 121.578 120.400 0.191 0.000 2.567 254 D HA 0.206 4.846 4.640 0.000 0.000 0.268 254 D C 1.018 177.345 176.300 0.045 0.000 1.448 254 D CA 0.350 54.431 54.000 0.134 0.000 0.811 254 D CB -0.062 40.828 40.800 0.150 0.000 1.192 254 D HN 0.563 nan 8.370 nan 0.000 0.488 255 G N 0.752 109.564 108.800 0.020 0.000 2.168 255 G HA2 -0.031 3.929 3.960 0.000 0.000 0.257 255 G HA3 -0.031 3.929 3.960 0.000 0.000 0.257 255 G C 1.097 176.017 174.900 0.034 0.000 0.997 255 G CA 1.025 46.114 45.100 -0.018 0.000 0.708 255 G HN 1.504 nan 8.290 nan 0.000 0.520 256 A N -2.253 120.598 122.820 0.053 0.000 2.945 256 A HA -0.232 4.088 4.320 0.000 0.000 0.251 256 A C 0.875 178.492 177.584 0.054 0.000 1.355 256 A CA 1.580 53.651 52.037 0.058 0.000 0.905 256 A CB -1.953 17.088 19.000 0.068 0.000 1.104 256 A HN 2.001 nan 8.150 nan 0.000 0.733 257 I N 0.171 120.774 120.570 0.054 0.000 2.779 257 I HA 0.350 4.521 4.170 0.000 0.000 0.285 257 I C 0.427 176.584 176.117 0.067 0.000 1.134 257 I CA -0.231 61.103 61.300 0.057 0.000 1.398 257 I CB 0.330 38.364 38.000 0.056 0.000 1.404 257 I HN 0.345 nan 8.210 nan 0.000 0.587 258 R N 7.477 128.015 120.500 0.063 0.000 2.513 258 R HA 0.429 4.769 4.340 0.000 0.000 0.301 258 R C -1.132 175.210 176.300 0.070 0.000 0.968 258 R CA -0.927 55.215 56.100 0.070 0.000 0.872 258 R CB 1.818 32.152 30.300 0.056 0.000 1.177 258 R HN 0.533 nan 8.270 nan 0.000 0.444 259 M N 3.128 122.779 119.600 0.085 0.000 2.185 259 M HA 0.182 4.662 4.480 0.000 0.000 0.357 259 M C 0.844 177.182 176.300 0.062 0.000 1.260 259 M CA -0.212 55.133 55.300 0.075 0.000 1.124 259 M CB 0.690 33.343 32.600 0.090 0.000 1.600 259 M HN 0.427 nan 8.290 nan 0.000 0.467 260 Q N 3.553 123.382 119.800 0.048 0.000 2.317 260 Q HA 0.550 4.890 4.340 0.000 0.000 0.229 260 Q C -2.483 173.538 176.000 0.034 0.000 0.984 260 Q CA -1.630 54.195 55.803 0.036 0.000 0.911 260 Q CB -0.216 28.537 28.738 0.024 0.000 1.217 260 Q HN 0.333 nan 8.270 nan 0.000 0.501 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.114 63.100 0.023 0.000 0.800 261 P CB 0.000 31.709 31.700 0.014 0.000 0.726