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 2xcy_1_B DATA FIRST_RESID 3 DATA SEQUENCE DPAKSAAPYH DEFPLFRSAN XASPDKLSTG IGFHSFRIPA VVRTTTGRIL DATA SEQUENCE AFAEGRRHTN QDFGDINLVY KRTKTTANNG ASPSDWEPLR EVVGSGAGTW DATA SEQUENCE GNPTPVVDDD NTIYLFLSWN GATYSQNGKD VLPDGTVTKK IDSTWEGRRH DATA SEQUENCE LYLTESRDDG NTWSKPVDLT KELTPDGWAW DAVGPGNGIR LTTGELVIPA DATA SEQUENCE XGRNIIGRGA PGNRTWSVQR LSGAGAEGTI VQTPDGKLYR NDRPSQKGYR DATA SEQUENCE XVARGTLEGF GAFAPDAGLP DPACQGSVLR YNSDAPARTI FLNSASGTSR DATA SEQUENCE RAXRVRISYD ADAKKFNYGR KLEDAKVSGA GHEGGYSSXT KTGDYKIGAL DATA SEQUENCE VESDFFNDGT GKNSYRAIIW RRFNLSWILN GPNN 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.318 176.300 0.029 0.000 2.045 3 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 3 D CB 0.000 40.853 40.800 0.089 0.000 0.688 4 P HA -0.017 nan 4.420 nan 0.000 0.222 4 P C 1.032 178.365 177.300 0.055 0.000 1.147 4 P CA 0.536 63.659 63.100 0.037 0.000 0.790 4 P CB 0.224 31.945 31.700 0.036 0.000 0.780 5 A N 0.335 123.202 122.820 0.078 0.000 2.168 5 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 5 A C 2.305 179.943 177.584 0.090 0.000 1.152 5 A CA 1.007 53.098 52.037 0.091 0.000 0.716 5 A CB -0.927 18.139 19.000 0.111 0.000 0.794 5 A HN 0.150 nan 8.150 nan 0.000 0.465 6 K N 0.661 121.107 120.400 0.077 0.000 2.209 6 K HA -0.129 4.191 4.320 -0.000 0.000 0.204 6 K C 2.015 178.653 176.600 0.063 0.000 1.048 6 K CA 1.540 57.868 56.287 0.069 0.000 0.940 6 K CB -0.116 32.413 32.500 0.050 0.000 0.729 6 K HN 0.598 nan 8.250 nan 0.000 0.451 7 S N -0.166 115.567 115.700 0.055 0.000 2.522 7 S HA 0.129 4.599 4.470 -0.000 0.000 0.227 7 S C 0.729 175.366 174.600 0.061 0.000 0.986 7 S CA 0.033 58.262 58.200 0.049 0.000 0.929 7 S CB -0.076 63.145 63.200 0.036 0.000 0.769 7 S HN 0.302 nan 8.310 nan 0.000 0.529 8 A N 1.650 124.516 122.820 0.077 0.000 2.445 8 A HA 0.657 4.977 4.320 -0.000 0.000 0.242 8 A C 0.733 178.386 177.584 0.115 0.000 1.075 8 A CA -0.034 52.058 52.037 0.092 0.000 0.777 8 A CB -0.420 18.642 19.000 0.103 0.000 1.013 8 A HN 0.983 nan 8.150 nan 0.000 0.493 9 A N 3.468 126.361 122.820 0.121 0.000 2.546 9 A HA 0.474 4.794 4.320 -0.000 0.000 0.243 9 A C -2.205 175.505 177.584 0.210 0.000 1.063 9 A CA -0.815 51.309 52.037 0.145 0.000 0.757 9 A CB -0.774 18.307 19.000 0.136 0.000 0.991 9 A HN 0.617 nan 8.150 nan 0.000 0.503 10 P HA 0.143 nan 4.420 nan 0.000 0.265 10 P C -0.981 176.558 177.300 0.398 0.000 1.193 10 P CA 0.635 63.943 63.100 0.347 0.000 0.765 10 P CB 0.140 32.049 31.700 0.349 0.000 0.823 11 Y N 3.885 124.363 120.300 0.297 0.000 2.391 11 Y HA 0.543 5.093 4.550 -0.000 0.000 0.341 11 Y C -0.537 175.446 175.900 0.139 0.000 0.965 11 Y CA -0.672 57.532 58.100 0.172 0.000 1.067 11 Y CB 1.347 39.882 38.460 0.126 0.000 1.199 11 Y HN 0.615 nan 8.280 nan 0.000 0.450 12 H N 2.605 121.390 119.070 -0.474 0.000 3.029 12 H HA 0.645 5.201 4.556 -0.000 0.000 0.358 12 H C -2.235 172.779 175.328 -0.523 0.000 1.129 12 H CA -0.909 54.837 56.048 -0.504 0.000 1.230 12 H CB 2.043 31.289 29.762 -0.859 0.000 1.827 12 H HN 0.509 nan 8.280 nan 0.000 0.530 13 D N 1.423 121.622 120.400 -0.334 0.000 2.596 13 D HA 0.297 4.937 4.640 -0.000 0.000 0.234 13 D C -1.124 175.108 176.300 -0.112 0.000 1.181 13 D CA -0.382 53.499 54.000 -0.197 0.000 0.856 13 D CB 2.575 43.325 40.800 -0.083 0.000 1.498 13 D HN 0.779 nan 8.370 nan 0.000 0.446 14 E N 0.849 121.041 120.200 -0.012 0.000 2.363 14 E HA 0.548 4.898 4.350 -0.000 0.000 0.281 14 E C -1.355 175.297 176.600 0.087 0.000 0.953 14 E CA -0.807 55.521 56.400 -0.121 0.000 0.778 14 E CB 1.448 31.095 29.700 -0.089 0.000 1.220 14 E HN 0.357 nan 8.360 nan 0.000 0.431 15 F N -2.452 117.530 119.950 0.053 0.000 2.744 15 F HA 0.586 5.113 4.527 -0.000 0.000 0.311 15 F C -3.106 172.722 175.800 0.048 0.000 1.144 15 F CA -2.402 55.629 58.000 0.051 0.000 0.938 15 F CB 0.700 39.736 39.000 0.060 0.000 1.292 15 F HN 0.054 nan 8.300 nan 0.000 0.444 16 P HA 0.145 nan 4.420 nan 0.000 0.264 16 P C 0.061 177.432 177.300 0.118 0.000 1.193 16 P CA 0.091 63.275 63.100 0.140 0.000 0.763 16 P CB 1.018 32.798 31.700 0.133 0.000 0.810 17 L N 3.393 124.580 121.223 -0.061 0.000 2.609 17 L HA 0.417 4.757 4.340 -0.000 0.000 0.230 17 L C -0.201 176.243 176.870 -0.711 0.000 1.064 17 L CA 0.922 55.518 54.840 -0.407 0.000 0.873 17 L CB 0.088 41.759 42.059 -0.646 0.000 1.139 17 L HN 0.126 nan 8.230 nan 0.000 0.490 18 F N 1.052 120.820 119.950 -0.304 0.000 2.434 18 F HA 0.499 5.026 4.527 -0.000 0.000 0.355 18 F C 0.098 175.761 175.800 -0.229 0.000 1.115 18 F CA -0.613 57.061 58.000 -0.543 0.000 1.010 18 F CB 0.942 39.483 39.000 -0.765 0.000 1.234 18 F HN -0.287 nan 8.300 nan 0.000 0.439 19 R N 2.014 122.497 120.500 -0.029 0.000 2.198 19 R HA 0.413 4.753 4.340 -0.000 0.000 0.339 19 R C 0.105 176.645 176.300 0.400 0.000 1.020 19 R CA -0.508 55.697 56.100 0.175 0.000 0.864 19 R CB 1.189 31.533 30.300 0.073 0.000 1.105 19 R HN 0.694 nan 8.270 nan 0.000 0.463 20 S N 1.618 117.561 115.700 0.405 0.000 2.589 20 S HA 0.105 4.575 4.470 -0.000 0.000 0.265 20 S C 1.452 176.092 174.600 0.066 0.000 1.342 20 S CA -0.306 58.084 58.200 0.318 0.000 1.005 20 S CB 1.336 64.683 63.200 0.246 0.000 0.909 20 S HN 0.689 nan 8.310 nan 0.000 0.555 21 A N 1.226 124.053 122.820 0.011 0.000 2.070 21 A HA -0.066 4.254 4.320 -0.000 0.000 0.220 21 A C 1.261 178.667 177.584 -0.297 0.000 1.159 21 A CA 1.075 53.075 52.037 -0.061 0.000 0.656 21 A CB -1.163 17.868 19.000 0.051 0.000 0.800 21 A HN 0.943 nan 8.150 nan 0.000 0.453 25 S N 0.906 116.593 115.700 -0.021 0.000 3.447 25 S HA -0.110 4.360 4.470 -0.000 0.000 0.371 25 S C -1.831 172.771 174.600 0.002 0.000 0.951 25 S CA 0.989 59.181 58.200 -0.013 0.000 1.269 25 S CB -1.614 61.574 63.200 -0.019 0.000 0.919 25 S HN 0.832 nan 8.310 nan 0.000 0.516 26 P HA 0.210 nan 4.420 nan 0.000 0.272 26 P C -0.290 177.073 177.300 0.105 0.000 1.223 26 P CA -0.197 62.943 63.100 0.067 0.000 0.784 26 P CB 0.561 32.294 31.700 0.056 0.000 0.923 27 D N 2.375 122.884 120.400 0.182 0.000 2.371 27 D HA 0.142 4.782 4.640 -0.000 0.000 0.256 27 D C 0.189 176.695 176.300 0.343 0.000 1.193 27 D CA 0.610 54.712 54.000 0.170 0.000 0.881 27 D CB 0.797 41.585 40.800 -0.020 0.000 1.143 27 D HN 0.256 nan 8.370 nan 0.000 0.473 28 K N 1.888 122.416 120.400 0.214 0.000 2.435 28 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 28 K C -0.052 176.660 176.600 0.187 0.000 0.954 28 K CA -0.851 55.567 56.287 0.218 0.000 0.820 28 K CB 2.129 34.684 32.500 0.091 0.000 1.292 28 K HN 0.178 nan 8.250 nan 0.000 0.436 29 L N 1.068 122.422 121.223 0.219 0.000 2.472 29 L HA 0.011 4.351 4.340 -0.000 0.000 0.260 29 L C 1.816 178.731 176.870 0.076 0.000 1.209 29 L CA 0.093 55.026 54.840 0.155 0.000 0.817 29 L CB 0.688 42.863 42.059 0.193 0.000 1.106 29 L HN 0.887 nan 8.230 nan 0.000 0.479 30 S N -1.735 113.997 115.700 0.052 0.000 2.442 30 S HA -0.170 4.300 4.470 -0.000 0.000 0.236 30 S C 1.556 176.173 174.600 0.029 0.000 1.007 30 S CA 1.224 59.442 58.200 0.030 0.000 0.965 30 S CB -0.844 62.370 63.200 0.023 0.000 0.773 30 S HN 0.888 nan 8.310 nan 0.000 0.504 31 T N -2.371 112.205 114.554 0.037 0.000 3.113 31 T HA 0.401 4.751 4.350 -0.000 0.000 0.263 31 T C 1.698 176.404 174.700 0.011 0.000 1.143 31 T CA 0.758 62.874 62.100 0.026 0.000 1.090 31 T CB -0.631 68.257 68.868 0.034 0.000 0.922 31 T HN 1.190 nan 8.240 nan 0.000 0.521 32 G N 1.261 110.068 108.800 0.011 0.000 2.176 32 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 32 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 32 G C 0.065 174.943 174.900 -0.037 0.000 0.979 32 G CA -0.053 45.044 45.100 -0.004 0.000 0.641 32 G HN 0.650 nan 8.290 nan 0.000 0.530 33 I N 2.096 122.631 120.570 -0.059 0.000 2.452 33 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 33 I C 1.340 177.269 176.117 -0.314 0.000 1.079 33 I CA 0.573 61.760 61.300 -0.187 0.000 1.387 33 I CB 0.856 38.740 38.000 -0.193 0.000 1.404 33 I HN 0.189 nan 8.210 nan 0.000 0.522 34 G N 5.748 114.303 108.800 -0.409 0.000 2.601 34 G HA2 0.752 4.712 3.960 -0.000 0.000 0.317 34 G HA3 0.752 4.712 3.960 -0.000 0.000 0.317 34 G C -1.239 173.163 174.900 -0.831 0.000 1.246 34 G CA -0.434 44.452 45.100 -0.357 0.000 1.012 34 G HN 0.393 nan 8.290 nan 0.000 0.494 35 F N -1.164 118.736 119.950 -0.083 0.000 2.561 35 F HA 0.335 4.862 4.527 -0.000 0.000 0.313 35 F C 1.111 176.781 175.800 -0.216 0.000 1.126 35 F CA -0.824 57.005 58.000 -0.284 0.000 0.918 35 F CB 1.990 40.576 39.000 -0.690 0.000 1.199 35 F HN 0.654 nan 8.300 nan 0.000 0.444 36 H N 1.195 120.228 119.070 -0.063 0.000 2.353 36 H HA -0.036 4.520 4.556 -0.000 0.000 0.298 36 H C -0.248 175.100 175.328 0.034 0.000 1.103 36 H CA 1.812 57.874 56.048 0.023 0.000 1.293 36 H CB 0.510 30.216 29.762 -0.093 0.000 1.372 36 H HN 0.443 nan 8.280 nan 0.000 0.501 37 S N -1.064 114.623 115.700 -0.022 0.000 2.536 37 S HA 0.430 4.900 4.470 -0.000 0.000 0.271 37 S C -1.534 172.846 174.600 -0.367 0.000 1.134 37 S CA -0.665 57.508 58.200 -0.045 0.000 0.897 37 S CB 1.774 65.052 63.200 0.130 0.000 1.094 37 S HN 0.187 nan 8.310 nan 0.000 0.473 38 F N 1.899 121.888 119.950 0.065 0.000 2.482 38 F HA 0.651 5.177 4.527 -0.000 0.000 0.331 38 F C 0.773 176.517 175.800 -0.094 0.000 1.115 38 F CA -0.632 57.326 58.000 -0.071 0.000 0.955 38 F CB 1.430 40.377 39.000 -0.089 0.000 1.136 38 F HN 0.209 nan 8.300 nan 0.000 0.452 39 R N 2.408 122.903 120.500 -0.009 0.000 2.855 39 R HA 0.621 4.961 4.340 -0.000 0.000 0.266 39 R C -1.185 175.043 176.300 -0.121 0.000 1.034 39 R CA -1.117 54.933 56.100 -0.084 0.000 0.944 39 R CB 2.169 32.385 30.300 -0.141 0.000 1.219 39 R HN 0.573 nan 8.270 nan 0.000 0.474 40 I N -0.284 120.197 120.570 -0.148 0.000 6.738 40 I HA -0.136 4.034 4.170 -0.000 0.000 0.126 40 I C -2.383 173.744 176.117 0.017 0.000 1.829 40 I CA -0.321 60.953 61.300 -0.043 0.000 2.040 40 I CB -2.302 35.675 38.000 -0.037 0.000 3.535 40 I HN 0.497 nan 8.210 nan 0.000 0.170 41 P HA 0.542 nan 4.420 nan 0.000 0.274 41 P C -0.292 177.079 177.300 0.117 0.000 1.231 41 P CA -0.040 63.080 63.100 0.033 0.000 0.790 41 P CB 2.100 33.840 31.700 0.066 0.000 0.951 42 A N 1.467 124.388 122.820 0.168 0.000 2.520 42 A HA 0.635 4.955 4.320 -0.000 0.000 0.298 42 A C -1.560 176.238 177.584 0.357 0.000 1.051 42 A CA -0.718 51.459 52.037 0.234 0.000 0.690 42 A CB 1.857 20.963 19.000 0.177 0.000 1.281 42 A HN 0.403 nan 8.150 nan 0.000 0.402 43 V N 2.621 122.730 119.914 0.325 0.000 2.808 43 V HA 0.787 4.907 4.120 -0.000 0.000 0.308 43 V C -1.207 175.076 176.094 0.314 0.000 1.099 43 V CA -0.163 62.342 62.300 0.342 0.000 0.920 43 V CB 2.060 34.090 31.823 0.345 0.000 1.014 43 V HN 1.819 nan 8.190 nan 0.000 0.425 44 V N 3.776 123.881 119.914 0.319 0.000 2.841 44 V HA 0.702 4.822 4.120 -0.000 0.000 0.310 44 V C -0.531 175.681 176.094 0.197 0.000 1.090 44 V CA -1.028 61.425 62.300 0.254 0.000 0.930 44 V CB 1.819 33.807 31.823 0.275 0.000 1.014 44 V HN 1.029 nan 8.190 nan 0.000 0.425 45 R N 2.353 122.938 120.500 0.141 0.000 2.308 45 R HA 0.570 4.910 4.340 -0.000 0.000 0.305 45 R C 0.428 176.769 176.300 0.068 0.000 1.053 45 R CA 0.336 56.485 56.100 0.081 0.000 0.957 45 R CB 1.387 31.710 30.300 0.038 0.000 1.022 45 R HN 1.132 nan 8.270 nan 0.000 0.461 46 T N -0.060 114.523 114.554 0.048 0.000 2.770 46 T HA 0.018 4.368 4.350 -0.000 0.000 0.281 46 T C 1.558 176.263 174.700 0.009 0.000 0.981 46 T CA -0.001 62.122 62.100 0.038 0.000 0.955 46 T CB 1.252 70.134 68.868 0.023 0.000 1.060 46 T HN 0.700 nan 8.240 nan 0.000 0.531 47 T N -2.190 112.366 114.554 0.003 0.000 3.007 47 T HA -0.102 4.248 4.350 -0.000 0.000 0.270 47 T C 1.856 176.545 174.700 -0.019 0.000 1.107 47 T CA 1.455 63.550 62.100 -0.007 0.000 1.118 47 T CB -1.305 67.560 68.868 -0.005 0.000 0.889 47 T HN 0.881 nan 8.240 nan 0.000 0.506 48 T N -2.599 111.941 114.554 -0.024 0.000 3.067 48 T HA 0.442 4.791 4.350 -0.000 0.000 0.257 48 T C 1.985 176.662 174.700 -0.037 0.000 1.105 48 T CA 0.771 62.852 62.100 -0.031 0.000 1.104 48 T CB -0.401 68.444 68.868 -0.038 0.000 0.925 48 T HN 0.939 nan 8.240 nan 0.000 0.498 49 G N 1.316 110.093 108.800 -0.039 0.000 2.195 49 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.224 49 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.224 49 G C 0.188 175.049 174.900 -0.065 0.000 0.990 49 G CA -0.049 45.021 45.100 -0.050 0.000 0.639 49 G HN 0.777 nan 8.290 nan 0.000 0.514 50 R N 0.450 120.910 120.500 -0.068 0.000 2.679 50 R HA 0.506 4.846 4.340 -0.000 0.000 0.268 50 R C 0.159 176.409 176.300 -0.083 0.000 1.044 50 R CA 0.123 56.163 56.100 -0.100 0.000 1.105 50 R CB 0.082 30.335 30.300 -0.079 0.000 0.989 50 R HN 0.317 nan 8.270 nan 0.000 0.447 51 I N 5.246 125.718 120.570 -0.164 0.000 2.441 51 I HA 0.267 4.437 4.170 -0.000 0.000 0.295 51 I C -0.528 175.567 176.117 -0.036 0.000 0.994 51 I CA -0.744 60.501 61.300 -0.091 0.000 1.144 51 I CB 1.659 39.571 38.000 -0.146 0.000 1.314 51 I HN 0.386 nan 8.210 nan 0.000 0.445 52 L N 5.825 127.098 121.223 0.082 0.000 2.333 52 L HA 0.764 5.104 4.340 -0.000 0.000 0.280 52 L C -0.146 176.710 176.870 -0.023 0.000 1.004 52 L CA -0.609 54.251 54.840 0.033 0.000 0.820 52 L CB 1.710 43.805 42.059 0.059 0.000 1.247 52 L HN 0.648 nan 8.230 nan 0.000 0.416 53 A N 3.571 126.345 122.820 -0.077 0.000 2.331 53 A HA 0.873 5.193 4.320 -0.000 0.000 0.320 53 A C -1.137 176.373 177.584 -0.122 0.000 1.138 53 A CA -0.294 51.737 52.037 -0.009 0.000 0.790 53 A CB 0.623 19.611 19.000 -0.020 0.000 1.206 53 A HN 0.511 nan 8.150 nan 0.000 0.470 54 F N 1.016 121.045 119.950 0.133 0.000 2.538 54 F HA 0.820 5.347 4.527 -0.000 0.000 0.325 54 F C 0.556 176.198 175.800 -0.263 0.000 1.066 54 F CA -0.135 57.861 58.000 -0.006 0.000 0.946 54 F CB 2.509 41.468 39.000 -0.068 0.000 1.199 54 F HN 0.818 nan 8.300 nan 0.000 0.473 55 A N 0.738 123.453 122.820 -0.174 0.000 2.609 55 A HA 0.613 4.933 4.320 -0.000 0.000 0.291 55 A C -1.491 176.004 177.584 -0.148 0.000 1.096 55 A CA -0.927 50.916 52.037 -0.324 0.000 0.684 55 A CB 1.208 19.693 19.000 -0.857 0.000 1.282 55 A HN 0.713 nan 8.150 nan 0.000 0.412 56 E N 0.432 120.564 120.200 -0.115 0.000 2.259 56 E HA 0.416 4.765 4.350 -0.000 0.000 0.281 56 E C 0.252 176.760 176.600 -0.154 0.000 1.037 56 E CA -0.138 56.207 56.400 -0.091 0.000 0.854 56 E CB 1.235 30.896 29.700 -0.064 0.000 1.051 56 E HN 0.717 nan 8.360 nan 0.000 0.409 57 G N 3.888 112.520 108.800 -0.280 0.000 2.448 57 G HA2 0.123 4.083 3.960 -0.000 0.000 0.309 57 G HA3 0.123 4.083 3.960 -0.000 0.000 0.309 57 G C -0.104 174.636 174.900 -0.267 0.000 1.027 57 G CA -0.552 44.129 45.100 -0.699 0.000 1.104 57 G HN 0.400 nan 8.290 nan 0.000 0.428 58 R N 2.315 122.684 120.500 -0.218 0.000 2.235 58 R HA 0.190 4.530 4.340 -0.000 0.000 0.338 58 R C 1.244 177.531 176.300 -0.022 0.000 1.087 58 R CA -0.665 55.380 56.100 -0.093 0.000 0.948 58 R CB 1.310 31.534 30.300 -0.126 0.000 1.099 58 R HN 0.582 nan 8.270 nan 0.000 0.483 59 R N 1.197 121.685 120.500 -0.021 0.000 2.080 59 R HA -0.153 4.187 4.340 -0.000 0.000 0.236 59 R C 1.117 177.172 176.300 -0.408 0.000 1.137 59 R CA 1.875 57.821 56.100 -0.257 0.000 0.943 59 R CB 0.108 30.079 30.300 -0.548 0.000 0.846 59 R HN 0.634 nan 8.270 nan 0.000 0.431 60 H N -2.243 116.783 119.070 -0.074 0.000 2.788 60 H HA 0.255 4.811 4.556 -0.000 0.000 0.262 60 H C 0.361 175.463 175.328 -0.377 0.000 0.968 60 H CA 1.104 57.068 56.048 -0.140 0.000 1.218 60 H CB 0.648 30.328 29.762 -0.136 0.000 1.443 60 H HN 0.372 nan 8.280 nan 0.000 0.478 61 T N -0.710 113.615 114.554 -0.382 0.000 2.778 61 T HA 0.136 4.486 4.350 -0.000 0.000 0.293 61 T C 0.474 174.896 174.700 -0.464 0.000 1.144 61 T CA -0.694 60.961 62.100 -0.742 0.000 1.010 61 T CB 1.631 70.208 68.868 -0.485 0.000 1.325 61 T HN 0.145 nan 8.240 nan 0.000 0.515 62 N N -0.568 117.915 118.700 -0.362 0.000 2.383 62 N HA 0.094 4.834 4.740 -0.000 0.000 0.192 62 N C 0.247 175.629 175.510 -0.212 0.000 1.141 62 N CA -0.240 52.720 53.050 -0.149 0.000 0.851 62 N CB -0.380 38.087 38.487 -0.032 0.000 0.976 62 N HN 0.661 nan 8.380 nan 0.000 0.465 63 Q N 0.010 119.598 119.800 -0.352 0.000 2.417 63 Q HA 0.101 4.441 4.340 -0.000 0.000 0.241 63 Q C -0.087 175.663 176.000 -0.417 0.000 1.008 63 Q CA -0.190 55.325 55.803 -0.480 0.000 0.901 63 Q CB 0.651 28.797 28.738 -0.985 0.000 1.259 63 Q HN 0.210 nan 8.270 nan 0.000 0.489 64 D N 0.295 120.538 120.400 -0.261 0.000 2.363 64 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 64 D C -0.254 176.073 176.300 0.044 0.000 1.020 64 D CA 0.617 54.597 54.000 -0.033 0.000 0.892 64 D CB -0.047 40.830 40.800 0.129 0.000 0.900 64 D HN 0.296 nan 8.370 nan 0.000 0.531 65 F N -1.868 118.070 119.950 -0.020 0.000 2.611 65 F HA 0.736 5.263 4.527 -0.000 0.000 0.324 65 F C 0.896 176.669 175.800 -0.045 0.000 1.061 65 F CA -0.744 57.237 58.000 -0.032 0.000 0.954 65 F CB 1.087 40.068 39.000 -0.030 0.000 1.301 65 F HN -0.007 nan 8.300 nan 0.000 0.482 66 G N 0.900 109.797 108.800 0.162 0.000 2.481 66 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.230 66 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.230 66 G C -1.402 173.505 174.900 0.012 0.000 1.210 66 G CA -0.125 45.023 45.100 0.081 0.000 0.936 66 G HN 1.047 nan 8.290 nan 0.000 0.583 67 D N 1.563 121.988 120.400 0.042 0.000 2.402 67 D HA 0.523 5.163 4.640 -0.000 0.000 0.235 67 D C 0.173 176.491 176.300 0.029 0.000 1.226 67 D CA 0.091 54.122 54.000 0.052 0.000 0.918 67 D CB -0.477 40.388 40.800 0.108 0.000 1.043 67 D HN 0.520 nan 8.370 nan 0.000 0.506 68 I N 3.700 124.296 120.570 0.043 0.000 2.478 68 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 68 I C 0.136 176.355 176.117 0.169 0.000 1.042 68 I CA -1.055 60.281 61.300 0.059 0.000 1.067 68 I CB 1.776 39.776 38.000 0.001 0.000 1.233 68 I HN 0.251 nan 8.210 nan 0.000 0.431 69 N N 6.870 125.670 118.700 0.166 0.000 2.741 69 N HA 0.470 5.210 4.740 -0.000 0.000 0.310 69 N C -1.383 174.164 175.510 0.062 0.000 1.295 69 N CA -0.690 52.483 53.050 0.206 0.000 0.893 69 N CB 1.434 40.041 38.487 0.200 0.000 1.247 69 N HN 0.383 nan 8.380 nan 0.000 0.596 70 L N 1.598 122.797 121.223 -0.040 0.000 2.316 70 L HA 0.466 4.806 4.340 -0.000 0.000 0.280 70 L C -0.574 176.268 176.870 -0.046 0.000 1.006 70 L CA -0.757 54.030 54.840 -0.089 0.000 0.836 70 L CB 0.572 42.498 42.059 -0.222 0.000 1.221 70 L HN 0.626 nan 8.230 nan 0.000 0.418 71 V N 3.591 123.504 119.914 -0.002 0.000 3.093 71 V HA 0.775 4.895 4.120 -0.000 0.000 0.320 71 V C -0.872 175.373 176.094 0.252 0.000 1.093 71 V CA -0.573 61.786 62.300 0.099 0.000 1.016 71 V CB 1.794 33.624 31.823 0.011 0.000 1.096 71 V HN 0.776 nan 8.190 nan 0.000 0.452 72 Y N -1.051 119.279 120.300 0.049 0.000 2.713 72 Y HA 0.847 5.397 4.550 -0.000 0.000 0.335 72 Y C -1.206 174.698 175.900 0.007 0.000 1.222 72 Y CA -1.592 56.500 58.100 -0.012 0.000 1.061 72 Y CB 1.376 39.657 38.460 -0.297 0.000 1.314 72 Y HN 0.734 nan 8.280 nan 0.000 0.453 73 K N 1.523 121.887 120.400 -0.061 0.000 2.477 73 K HA 0.702 5.022 4.320 -0.000 0.000 0.255 73 K C -1.436 175.239 176.600 0.125 0.000 0.952 73 K CA -1.184 55.014 56.287 -0.148 0.000 0.826 73 K CB 3.124 35.483 32.500 -0.236 0.000 1.331 73 K HN 0.816 nan 8.250 nan 0.000 0.437 74 R N -0.113 120.448 120.500 0.101 0.000 2.832 74 R HA 0.363 4.703 4.340 -0.000 0.000 0.271 74 R C -0.474 175.734 176.300 -0.155 0.000 0.996 74 R CA -1.000 55.134 56.100 0.057 0.000 0.977 74 R CB 1.066 31.393 30.300 0.046 0.000 1.168 74 R HN 0.671 nan 8.270 nan 0.000 0.482 75 T N -0.963 113.251 114.554 -0.568 0.000 2.940 75 T HA 0.062 4.412 4.350 -0.000 0.000 0.309 75 T C 0.804 175.299 174.700 -0.342 0.000 1.056 75 T CA -0.507 61.150 62.100 -0.738 0.000 1.137 75 T CB 0.758 69.137 68.868 -0.815 0.000 0.976 75 T HN 0.525 nan 8.240 nan 0.000 0.547 76 K N 1.092 121.325 120.400 -0.279 0.000 2.103 76 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 76 K C 1.393 177.911 176.600 -0.137 0.000 1.048 76 K CA 1.545 57.736 56.287 -0.159 0.000 0.930 76 K CB -0.202 32.222 32.500 -0.125 0.000 0.716 76 K HN 0.921 nan 8.250 nan 0.000 0.444 77 T N -3.605 110.852 114.554 -0.162 0.000 2.907 77 T HA 0.157 4.507 4.350 -0.000 0.000 0.290 77 T C 1.024 175.642 174.700 -0.136 0.000 1.066 77 T CA -0.530 61.496 62.100 -0.122 0.000 1.012 77 T CB 1.733 70.543 68.868 -0.097 0.000 1.184 77 T HN 0.101 nan 8.240 nan 0.000 0.522 78 T N -2.140 112.355 114.554 -0.099 0.000 3.085 78 T HA 0.259 4.609 4.350 -0.000 0.000 0.263 78 T C 1.651 176.301 174.700 -0.083 0.000 1.127 78 T CA 0.527 62.573 62.100 -0.089 0.000 1.103 78 T CB -0.367 68.463 68.868 -0.063 0.000 0.921 78 T HN 0.868 nan 8.240 nan 0.000 0.510 79 A N 2.085 124.857 122.820 -0.080 0.000 2.259 79 A HA 0.251 4.571 4.320 -0.000 0.000 0.213 79 A C 1.954 179.502 177.584 -0.059 0.000 1.209 79 A CA 0.392 52.395 52.037 -0.058 0.000 0.910 79 A CB -0.231 18.745 19.000 -0.040 0.000 0.946 79 A HN 0.603 nan 8.150 nan 0.000 0.497 80 N N 0.109 118.753 118.700 -0.093 0.000 2.494 80 N HA -0.095 4.645 4.740 -0.000 0.000 0.182 80 N C 0.183 175.654 175.510 -0.064 0.000 1.076 80 N CA 1.043 54.044 53.050 -0.082 0.000 0.908 80 N CB -0.958 37.461 38.487 -0.112 0.000 0.967 80 N HN 0.508 nan 8.380 nan 0.000 0.449 81 N N -1.416 117.229 118.700 -0.091 0.000 2.713 81 N HA -0.181 4.559 4.740 -0.000 0.000 0.251 81 N C 0.468 176.013 175.510 0.058 0.000 1.117 81 N CA 0.510 53.549 53.050 -0.018 0.000 0.770 81 N CB -1.573 36.940 38.487 0.044 0.000 1.137 81 N HN 0.585 nan 8.380 nan 0.000 0.566 82 G N -0.778 107.915 108.800 -0.177 0.000 2.283 82 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.280 82 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.280 82 G C 1.039 176.286 174.900 0.578 0.000 1.029 82 G CA 0.703 45.705 45.100 -0.162 0.000 0.840 82 G HN 0.924 nan 8.290 nan 0.000 0.505 83 A N -1.082 121.963 122.820 0.375 0.000 1.969 83 A HA 0.499 4.819 4.320 -0.000 0.000 0.218 83 A C 1.644 179.546 177.584 0.530 0.000 1.169 83 A CA 2.038 54.351 52.037 0.460 0.000 0.635 83 A CB 0.106 19.279 19.000 0.290 0.000 0.810 83 A HN 1.024 nan 8.150 nan 0.000 0.445 84 S N -1.660 114.250 115.700 0.351 0.000 2.599 84 S HA 0.496 4.966 4.470 -0.000 0.000 0.294 84 S C -2.252 172.250 174.600 -0.164 0.000 1.094 84 S CA -1.038 57.185 58.200 0.038 0.000 0.931 84 S CB 1.818 65.002 63.200 -0.026 0.000 1.093 84 S HN -0.043 nan 8.310 nan 0.000 0.488 85 P HA -0.129 nan 4.420 nan 0.000 0.216 85 P C 1.432 178.682 177.300 -0.084 0.000 1.150 85 P CA 1.295 64.067 63.100 -0.547 0.000 0.837 85 P CB -0.059 31.272 31.700 -0.614 0.000 0.786 86 S N -1.722 113.916 115.700 -0.104 0.000 2.507 86 S HA -0.106 4.364 4.470 -0.000 0.000 0.235 86 S C 1.444 176.028 174.600 -0.027 0.000 0.988 86 S CA 0.942 59.112 58.200 -0.051 0.000 0.944 86 S CB -1.008 62.154 63.200 -0.063 0.000 0.762 86 S HN 0.076 nan 8.310 nan 0.000 0.526 87 D N 0.336 120.730 120.400 -0.010 0.000 2.347 87 D HA 0.102 4.742 4.640 -0.000 0.000 0.215 87 D C -0.514 175.637 176.300 -0.248 0.000 0.976 87 D CA 0.369 54.296 54.000 -0.121 0.000 0.884 87 D CB 0.024 40.736 40.800 -0.147 0.000 0.915 87 D HN 0.556 nan 8.370 nan 0.000 0.526 88 W N 1.755 122.987 121.300 -0.113 0.000 2.469 88 W HA 0.298 4.958 4.660 -0.000 0.000 0.320 88 W C 0.755 177.174 176.519 -0.166 0.000 1.086 88 W CA -0.842 56.405 57.345 -0.162 0.000 1.211 88 W CB 0.898 30.233 29.460 -0.208 0.000 1.298 88 W HN -0.296 nan 8.180 nan 0.000 0.525 89 E N 3.052 123.280 120.200 0.047 0.000 2.408 89 E HA 0.066 4.416 4.350 -0.000 0.000 0.259 89 E C -1.911 174.655 176.600 -0.057 0.000 1.110 89 E CA -1.398 54.985 56.400 -0.028 0.000 0.929 89 E CB -0.017 29.646 29.700 -0.063 0.000 0.971 89 E HN -0.011 nan 8.360 nan 0.000 0.438 90 P HA -0.041 nan 4.420 nan 0.000 0.270 90 P C -0.613 176.593 177.300 -0.156 0.000 1.223 90 P CA -0.371 62.667 63.100 -0.103 0.000 0.785 90 P CB 0.386 32.046 31.700 -0.066 0.000 0.923 91 L N 2.493 123.622 121.223 -0.156 0.000 2.578 91 L HA 0.000 4.340 4.340 -0.000 0.000 0.279 91 L C 0.574 177.360 176.870 -0.140 0.000 1.227 91 L CA 1.309 56.056 54.840 -0.156 0.000 0.900 91 L CB -0.338 41.700 42.059 -0.034 0.000 1.144 91 L HN 0.339 nan 8.230 nan 0.000 0.496 92 R N 3.069 123.399 120.500 -0.283 0.000 2.930 92 R HA 0.538 4.878 4.340 -0.000 0.000 0.257 92 R C -1.161 175.102 176.300 -0.061 0.000 1.107 92 R CA -0.967 54.977 56.100 -0.260 0.000 0.999 92 R CB 1.474 31.418 30.300 -0.594 0.000 1.209 92 R HN 0.626 nan 8.270 nan 0.000 0.486 93 E N 0.494 120.782 120.200 0.146 0.000 2.199 93 E HA 0.186 4.535 4.350 -0.000 0.000 0.265 93 E C -0.053 176.721 176.600 0.289 0.000 0.882 93 E CA -0.413 56.115 56.400 0.215 0.000 0.759 93 E CB 1.843 31.637 29.700 0.157 0.000 1.148 93 E HN 0.324 nan 8.360 nan 0.000 0.412 94 V N 3.949 123.933 119.914 0.116 0.000 2.283 94 V HA -0.001 4.119 4.120 -0.000 0.000 0.243 94 V C 0.550 176.517 176.094 -0.212 0.000 1.039 94 V CA 0.934 63.088 62.300 -0.242 0.000 1.016 94 V CB 0.509 31.941 31.823 -0.652 0.000 0.650 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 V N -0.809 118.921 119.914 -0.307 0.000 2.891 95 V HA 0.788 4.908 4.120 -0.000 0.000 0.304 95 V C -0.147 175.790 176.094 -0.261 0.000 1.171 95 V CA -0.083 61.973 62.300 -0.407 0.000 0.943 95 V CB 1.511 32.770 31.823 -0.939 0.000 1.037 95 V HN 0.324 nan 8.190 nan 0.000 0.427 96 G N 2.983 111.766 108.800 -0.028 0.000 2.476 96 G HA2 0.449 4.409 3.960 -0.000 0.000 0.286 96 G HA3 0.449 4.409 3.960 -0.000 0.000 0.286 96 G C 0.985 176.096 174.900 0.353 0.000 1.177 96 G CA 0.232 45.420 45.100 0.148 0.000 0.870 96 G HN 1.327 nan 8.290 nan 0.000 0.528 97 S N 0.615 116.533 115.700 0.362 0.000 2.357 97 S HA 0.223 4.693 4.470 -0.000 0.000 0.221 97 S C 1.993 176.774 174.600 0.302 0.000 1.031 97 S CA 1.108 59.554 58.200 0.409 0.000 0.982 97 S CB -0.924 62.423 63.200 0.246 0.000 0.853 97 S HN 2.232 nan 8.310 nan 0.000 0.458 98 G N 2.119 111.052 108.800 0.222 0.000 2.583 98 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.292 98 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.292 98 G C 0.645 175.622 174.900 0.128 0.000 1.203 98 G CA 0.515 45.717 45.100 0.170 0.000 0.987 98 G HN 1.596 nan 8.290 nan 0.000 0.554 99 A N 0.890 123.785 122.820 0.126 0.000 2.579 99 A HA 0.687 5.007 4.320 -0.000 0.000 0.273 99 A C 1.023 178.642 177.584 0.058 0.000 1.363 99 A CA 1.431 53.522 52.037 0.090 0.000 0.953 99 A CB -0.881 18.178 19.000 0.099 0.000 1.034 99 A HN 2.159 nan 8.150 nan 0.000 0.536 100 G N -1.753 107.054 108.800 0.012 0.000 3.015 100 G HA2 0.567 4.527 3.960 -0.000 0.000 0.281 100 G HA3 0.567 4.527 3.960 -0.000 0.000 0.281 100 G C -1.007 173.634 174.900 -0.433 0.000 1.386 100 G CA -0.412 44.513 45.100 -0.292 0.000 0.959 100 G HN 0.056 nan 8.290 nan 0.000 0.522 101 T N 0.795 114.826 114.554 -0.872 0.000 2.985 101 T HA 0.347 4.697 4.350 -0.000 0.000 0.315 101 T C -1.060 173.280 174.700 -0.600 0.000 1.001 101 T CA -0.183 61.601 62.100 -0.527 0.000 1.016 101 T CB 0.505 69.140 68.868 -0.389 0.000 0.993 101 T HN 0.423 nan 8.240 nan 0.000 0.454 102 W N 1.807 123.036 121.300 -0.118 0.000 2.253 102 W HA 0.705 5.365 4.660 -0.000 0.000 0.348 102 W C 0.968 177.454 176.519 -0.055 0.000 1.229 102 W CA 0.150 57.471 57.345 -0.040 0.000 1.335 102 W CB 1.191 30.644 29.460 -0.011 0.000 1.165 102 W HN 0.976 nan 8.180 nan 0.000 0.631 103 G N 0.022 108.981 108.800 0.265 0.000 2.342 103 G HA2 0.263 4.223 3.960 -0.000 0.000 0.297 103 G HA3 0.263 4.223 3.960 -0.000 0.000 0.297 103 G C -0.977 173.986 174.900 0.106 0.000 1.313 103 G CA -0.959 44.217 45.100 0.127 0.000 0.830 103 G HN 0.491 nan 8.290 nan 0.000 0.506 104 N N -0.013 118.733 118.700 0.076 0.000 2.727 104 N HA -0.114 4.626 4.740 -0.000 0.000 0.251 104 N C -2.583 172.953 175.510 0.042 0.000 1.040 104 N CA 1.015 54.112 53.050 0.077 0.000 0.712 104 N CB -0.803 37.728 38.487 0.073 0.000 0.912 104 N HN 0.539 nan 8.380 nan 0.000 0.545 105 P HA 0.052 nan 4.420 nan 0.000 0.263 105 P C -0.568 176.691 177.300 -0.068 0.000 1.195 105 P CA 0.555 63.591 63.100 -0.108 0.000 0.762 105 P CB 0.766 32.376 31.700 -0.149 0.000 0.799 106 T N 5.468 119.980 114.554 -0.070 0.000 3.209 106 T HA 0.329 4.679 4.350 -0.000 0.000 0.366 106 T C -2.510 172.212 174.700 0.037 0.000 1.293 106 T CA -1.381 60.727 62.100 0.014 0.000 1.417 106 T CB 1.061 69.961 68.868 0.053 0.000 1.013 106 T HN 0.341 nan 8.240 nan 0.000 0.572 107 P HA 0.641 nan 4.420 nan 0.000 0.282 107 P C -0.907 176.500 177.300 0.179 0.000 1.259 107 P CA -0.762 62.358 63.100 0.033 0.000 0.826 107 P CB 1.973 33.637 31.700 -0.060 0.000 1.064 108 V N 1.803 121.875 119.914 0.263 0.000 2.891 108 V HA 0.250 4.370 4.120 -0.000 0.000 0.304 108 V C -1.084 175.190 176.094 0.300 0.000 1.171 108 V CA -0.850 61.618 62.300 0.279 0.000 0.943 108 V CB 2.427 34.434 31.823 0.306 0.000 1.037 108 V HN 0.193 nan 8.190 nan 0.000 0.427 109 V N 6.010 126.061 119.914 0.228 0.000 2.406 109 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 109 V C 0.179 176.374 176.094 0.169 0.000 1.043 109 V CA -0.205 62.200 62.300 0.176 0.000 0.915 109 V CB 1.294 33.195 31.823 0.131 0.000 0.988 109 V HN 0.919 nan 8.190 nan 0.000 0.466 110 D N 2.685 123.178 120.400 0.155 0.000 2.423 110 D HA 0.173 4.813 4.640 -0.000 0.000 0.255 110 D C 0.773 177.118 176.300 0.075 0.000 1.174 110 D CA -0.533 53.559 54.000 0.152 0.000 1.008 110 D CB 1.556 42.477 40.800 0.201 0.000 1.101 110 D HN 0.513 nan 8.370 nan 0.000 0.516 111 D N -0.463 119.976 120.400 0.065 0.000 2.218 111 D HA -0.145 4.495 4.640 -0.000 0.000 0.204 111 D C 1.060 177.368 176.300 0.014 0.000 0.976 111 D CA 0.862 54.884 54.000 0.037 0.000 0.853 111 D CB -0.065 40.755 40.800 0.033 0.000 0.939 111 D HN 0.505 nan 8.370 nan 0.000 0.481 112 D N -0.572 119.830 120.400 0.004 0.000 2.340 112 D HA -0.065 4.575 4.640 -0.000 0.000 0.220 112 D C 0.399 176.677 176.300 -0.037 0.000 1.039 112 D CA -0.003 53.986 54.000 -0.019 0.000 0.866 112 D CB -0.317 40.466 40.800 -0.027 0.000 0.913 112 D HN -0.054 nan 8.370 nan 0.000 0.523 113 N N -0.750 117.933 118.700 -0.028 0.000 2.828 113 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 113 N C -0.976 174.480 175.510 -0.091 0.000 1.044 113 N CA 1.099 54.124 53.050 -0.042 0.000 0.851 113 N CB -1.993 36.468 38.487 -0.044 0.000 1.136 113 N HN 0.189 nan 8.380 nan 0.000 0.572 114 T N 1.140 115.617 114.554 -0.130 0.000 2.867 114 T HA 0.254 4.604 4.350 -0.000 0.000 0.297 114 T C 0.639 175.210 174.700 -0.215 0.000 0.989 114 T CA 0.239 62.190 62.100 -0.247 0.000 1.159 114 T CB 0.234 68.872 68.868 -0.383 0.000 0.928 114 T HN 0.168 nan 8.240 nan 0.000 0.538 115 I N 4.490 124.944 120.570 -0.193 0.000 2.307 115 I HA 0.283 4.453 4.170 -0.000 0.000 0.289 115 I C -0.321 175.829 176.117 0.054 0.000 1.021 115 I CA -0.616 60.688 61.300 0.007 0.000 1.224 115 I CB 0.483 38.569 38.000 0.143 0.000 1.376 115 I HN 0.517 nan 8.210 nan 0.000 0.470 116 Y N 6.251 126.662 120.300 0.184 0.000 2.299 116 Y HA 0.523 5.073 4.550 -0.000 0.000 0.326 116 Y C -0.138 175.799 175.900 0.061 0.000 1.164 116 Y CA -0.530 57.646 58.100 0.126 0.000 1.234 116 Y CB 1.229 39.793 38.460 0.174 0.000 1.219 116 Y HN 0.392 nan 8.280 nan 0.000 0.497 117 L N 4.672 125.941 121.223 0.078 0.000 2.415 117 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 117 L C -1.709 175.015 176.870 -0.243 0.000 0.984 117 L CA -0.526 54.219 54.840 -0.158 0.000 0.853 117 L CB 0.042 41.824 42.059 -0.462 0.000 1.215 117 L HN 0.373 nan 8.230 nan 0.000 0.419 118 F N 5.082 124.958 119.950 -0.122 0.000 2.399 118 F HA 0.607 5.134 4.527 -0.000 0.000 0.342 118 F C 0.109 175.863 175.800 -0.077 0.000 1.106 118 F CA 0.070 58.002 58.000 -0.114 0.000 1.196 118 F CB 0.949 39.852 39.000 -0.162 0.000 1.163 118 F HN 0.275 nan 8.300 nan 0.000 0.547 119 L N 1.362 122.699 121.223 0.189 0.000 2.424 119 L HA 0.464 4.804 4.340 -0.000 0.000 0.258 119 L C -0.593 176.451 176.870 0.291 0.000 0.995 119 L CA -0.816 54.147 54.840 0.204 0.000 0.821 119 L CB 2.338 44.535 42.059 0.230 0.000 1.383 119 L HN 0.441 nan 8.230 nan 0.000 0.410 120 S N -0.115 115.722 115.700 0.228 0.000 2.654 120 S HA 0.597 5.067 4.470 -0.000 0.000 0.283 120 S C -1.481 173.269 174.600 0.251 0.000 1.180 120 S CA -0.412 57.895 58.200 0.178 0.000 1.021 120 S CB 1.473 64.663 63.200 -0.016 0.000 1.018 120 S HN 0.551 nan 8.310 nan 0.000 0.532 121 W N 3.020 124.279 121.300 -0.068 0.000 3.256 121 W HA 0.542 5.202 4.660 -0.000 0.000 0.324 121 W C -1.415 174.934 176.519 -0.283 0.000 1.196 121 W CA -0.435 56.709 57.345 -0.335 0.000 1.206 121 W CB 1.072 30.171 29.460 -0.602 0.000 1.385 121 W HN 0.819 nan 8.180 nan 0.000 0.522 122 N N 2.949 120.939 118.700 -1.184 0.000 2.525 122 N HA 0.570 5.310 4.740 -0.000 0.000 0.270 122 N C -0.490 173.893 175.510 -1.878 0.000 1.321 122 N CA -0.894 51.404 53.050 -1.254 0.000 0.797 122 N CB 1.380 39.587 38.487 -0.466 0.000 1.529 122 N HN 0.640 nan 8.380 nan 0.000 0.491 123 G N -0.996 107.080 108.800 -1.207 0.000 2.491 123 G HA2 0.379 4.338 3.960 -0.000 0.000 0.242 123 G HA3 0.379 4.338 3.960 -0.000 0.000 0.242 123 G C 0.923 175.655 174.900 -0.280 0.000 1.266 123 G CA 0.009 44.750 45.100 -0.598 0.000 0.844 123 G HN 0.759 nan 8.290 nan 0.000 0.571 124 A N 0.894 123.603 122.820 -0.186 0.000 2.209 124 A HA 0.100 4.420 4.320 -0.000 0.000 0.212 124 A C 2.194 179.756 177.584 -0.037 0.000 1.158 124 A CA 1.725 53.703 52.037 -0.098 0.000 0.742 124 A CB -0.286 18.681 19.000 -0.055 0.000 0.790 124 A HN 0.950 nan 8.150 nan 0.000 0.472 125 T N -4.290 110.237 114.554 -0.046 0.000 3.105 125 T HA 0.357 4.707 4.350 -0.000 0.000 0.253 125 T C -0.005 174.493 174.700 -0.337 0.000 1.047 125 T CA -0.234 61.763 62.100 -0.171 0.000 0.944 125 T CB -0.461 68.274 68.868 -0.222 0.000 1.016 125 T HN 0.254 nan 8.240 nan 0.000 0.544 126 Y N 1.971 122.204 120.300 -0.112 0.000 2.487 126 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 126 Y C 0.512 176.355 175.900 -0.095 0.000 1.076 126 Y CA -0.827 57.211 58.100 -0.104 0.000 1.115 126 Y CB 2.200 40.605 38.460 -0.090 0.000 1.235 126 Y HN 0.299 nan 8.280 nan 0.000 0.468 127 S N 0.205 115.927 115.700 0.037 0.000 2.607 127 S HA 0.236 4.706 4.470 -0.000 0.000 0.273 127 S C 0.224 174.813 174.600 -0.019 0.000 1.148 127 S CA -0.966 57.216 58.200 -0.031 0.000 0.833 127 S CB 1.971 64.906 63.200 -0.441 0.000 1.130 127 S HN 0.802 nan 8.310 nan 0.000 0.470 128 Q N 0.689 120.431 119.800 -0.097 0.000 2.096 128 Q HA -0.160 4.179 4.340 -0.000 0.000 0.204 128 Q C 0.932 176.783 176.000 -0.249 0.000 0.982 128 Q CA 2.075 57.679 55.803 -0.331 0.000 0.850 128 Q CB -0.211 27.964 28.738 -0.937 0.000 0.901 128 Q HN 0.750 nan 8.270 nan 0.000 0.422 129 N N -0.729 117.831 118.700 -0.233 0.000 2.405 129 N HA 0.109 4.849 4.740 -0.000 0.000 0.175 129 N C 0.412 175.825 175.510 -0.162 0.000 1.051 129 N CA 1.003 53.938 53.050 -0.191 0.000 0.899 129 N CB 0.664 39.042 38.487 -0.182 0.000 1.000 129 N HN 0.343 nan 8.380 nan 0.000 0.451 130 G N 1.759 110.445 108.800 -0.191 0.000 2.819 130 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.682 130 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.682 130 G C -0.226 174.543 174.900 -0.217 0.000 1.481 130 G CA -0.127 44.862 45.100 -0.185 0.000 0.904 130 G HN 0.099 nan 8.290 nan 0.000 0.563 131 K N -1.040 119.234 120.400 -0.211 0.000 3.209 131 K HA -0.152 4.168 4.320 -0.000 0.000 0.289 131 K C 0.098 176.567 176.600 -0.218 0.000 1.191 131 K CA 1.762 57.938 56.287 -0.183 0.000 0.851 131 K CB -1.456 30.965 32.500 -0.131 0.000 1.242 131 K HN 0.798 nan 8.250 nan 0.000 0.480 132 D N 0.624 120.814 120.400 -0.350 0.000 2.255 132 D HA 0.247 4.887 4.640 -0.000 0.000 0.249 132 D C 0.295 176.435 176.300 -0.266 0.000 1.078 132 D CA -0.376 53.373 54.000 -0.418 0.000 0.896 132 D CB 1.496 41.650 40.800 -1.076 0.000 1.194 132 D HN -0.226 nan 8.370 nan 0.000 0.429 133 V N 3.291 123.156 119.914 -0.082 0.000 2.461 133 V HA 0.183 4.303 4.120 -0.000 0.000 0.275 133 V C 0.813 176.969 176.094 0.102 0.000 1.047 133 V CA -0.563 61.728 62.300 -0.015 0.000 0.955 133 V CB 0.816 32.629 31.823 -0.016 0.000 0.988 133 V HN 0.313 nan 8.190 nan 0.000 0.471 134 L N 6.459 127.723 121.223 0.068 0.000 2.468 134 L HA 0.287 4.627 4.340 -0.000 0.000 0.254 134 L C -1.119 175.754 176.870 0.005 0.000 1.171 134 L CA -1.400 53.496 54.840 0.094 0.000 0.809 134 L CB 0.604 42.694 42.059 0.052 0.000 1.155 134 L HN 0.410 nan 8.230 nan 0.000 0.473 135 P HA -0.161 nan 4.420 nan 0.000 0.218 135 P C 0.420 177.655 177.300 -0.109 0.000 1.148 135 P CA 1.047 64.077 63.100 -0.117 0.000 0.822 135 P CB 0.000 31.551 31.700 -0.248 0.000 0.784 136 D N -2.115 118.230 120.400 -0.091 0.000 2.328 136 D HA 0.099 4.739 4.640 -0.000 0.000 0.226 136 D C 1.401 177.668 176.300 -0.055 0.000 1.066 136 D CA 0.548 54.503 54.000 -0.075 0.000 0.861 136 D CB -0.864 39.897 40.800 -0.066 0.000 0.912 136 D HN 0.224 nan 8.370 nan 0.000 0.521 137 G N -0.029 108.742 108.800 -0.049 0.000 2.195 137 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.246 137 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.246 137 G C 0.562 175.435 174.900 -0.045 0.000 0.984 137 G CA 0.473 45.547 45.100 -0.043 0.000 0.633 137 G HN 0.813 nan 8.290 nan 0.000 0.525 138 T N -1.433 113.093 114.554 -0.046 0.000 2.828 138 T HA 0.625 4.975 4.350 -0.000 0.000 0.290 138 T C 0.157 174.814 174.700 -0.071 0.000 1.019 138 T CA -0.016 62.050 62.100 -0.057 0.000 1.031 138 T CB 2.390 71.224 68.868 -0.058 0.000 1.001 138 T HN 0.856 nan 8.240 nan 0.000 0.531 139 V N 2.635 122.492 119.914 -0.095 0.000 2.495 139 V HA 0.490 4.610 4.120 -0.000 0.000 0.298 139 V C 0.986 176.976 176.094 -0.173 0.000 1.031 139 V CA -0.843 61.381 62.300 -0.127 0.000 0.871 139 V CB 1.588 33.343 31.823 -0.113 0.000 0.988 139 V HN 1.290 nan 8.190 nan 0.000 0.432 140 T N 2.582 116.998 114.554 -0.230 0.000 2.898 140 T HA 0.407 4.757 4.350 -0.000 0.000 0.301 140 T C -0.139 174.391 174.700 -0.284 0.000 1.049 140 T CA -0.564 61.366 62.100 -0.284 0.000 1.095 140 T CB 0.633 69.288 68.868 -0.355 0.000 0.976 140 T HN 0.580 nan 8.240 nan 0.000 0.539 141 K N 0.919 121.089 120.400 -0.383 0.000 2.098 141 K HA 0.324 4.644 4.320 -0.000 0.000 0.257 141 K C 0.165 176.690 176.600 -0.125 0.000 0.999 141 K CA -0.890 55.212 56.287 -0.309 0.000 0.924 141 K CB 0.880 33.081 32.500 -0.500 0.000 1.028 141 K HN 0.579 nan 8.250 nan 0.000 0.466 142 K N 2.174 122.569 120.400 -0.009 0.000 2.368 142 K HA 0.109 4.429 4.320 -0.000 0.000 0.282 142 K C -0.281 176.461 176.600 0.237 0.000 1.035 142 K CA -0.301 56.021 56.287 0.059 0.000 0.973 142 K CB 0.364 32.870 32.500 0.010 0.000 0.957 142 K HN 0.426 nan 8.250 nan 0.000 0.474 143 I N 4.880 125.589 120.570 0.231 0.000 2.826 143 I HA -0.211 3.958 4.170 -0.000 0.000 0.295 143 I C 0.375 176.569 176.117 0.129 0.000 1.213 143 I CA 0.863 62.282 61.300 0.199 0.000 1.436 143 I CB 0.185 38.344 38.000 0.266 0.000 1.348 143 I HN 0.768 nan 8.210 nan 0.000 0.570 144 D N 2.443 122.886 120.400 0.071 0.000 2.758 144 D HA 0.273 4.913 4.640 -0.000 0.000 0.279 144 D C 0.327 176.659 176.300 0.054 0.000 1.111 144 D CA -0.431 53.611 54.000 0.071 0.000 1.109 144 D CB 0.594 41.450 40.800 0.094 0.000 1.428 144 D HN 0.309 nan 8.370 nan 0.000 0.586 145 S N -1.919 113.823 115.700 0.071 0.000 2.593 145 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 145 S C 0.855 175.514 174.600 0.099 0.000 0.966 145 S CA 0.133 58.386 58.200 0.089 0.000 0.914 145 S CB -1.273 61.984 63.200 0.095 0.000 0.776 145 S HN 0.757 nan 8.310 nan 0.000 0.523 146 T N -1.983 112.625 114.554 0.090 0.000 2.860 146 T HA 0.082 4.432 4.350 -0.000 0.000 0.299 146 T C 0.750 175.554 174.700 0.173 0.000 1.045 146 T CA -0.708 61.471 62.100 0.131 0.000 1.071 146 T CB 0.379 69.321 68.868 0.123 0.000 0.985 146 T HN 0.516 nan 8.240 nan 0.000 0.537 147 W N 2.282 123.607 121.300 0.042 0.000 2.338 147 W HA -0.192 4.468 4.660 -0.000 0.000 0.304 147 W C 1.930 178.565 176.519 0.193 0.000 1.212 147 W CA 1.956 59.350 57.345 0.082 0.000 1.264 147 W CB 0.020 29.523 29.460 0.072 0.000 1.142 147 W HN 1.035 nan 8.180 nan 0.000 0.512 148 E N -0.672 119.598 120.200 0.117 0.000 2.285 148 E HA -0.009 4.341 4.350 -0.000 0.000 0.194 148 E C 2.026 178.454 176.600 -0.287 0.000 0.997 148 E CA 1.288 57.678 56.400 -0.018 0.000 0.845 148 E CB -0.749 29.027 29.700 0.128 0.000 0.782 148 E HN 0.184 nan 8.360 nan 0.000 0.491 149 G N 1.845 110.417 108.800 -0.379 0.000 3.020 149 G HA2 0.007 3.967 3.960 -0.000 0.000 0.217 149 G HA3 0.007 3.967 3.960 -0.000 0.000 0.217 149 G C 0.660 175.266 174.900 -0.490 0.000 1.144 149 G CA -0.376 44.159 45.100 -0.942 0.000 0.760 149 G HN 0.205 nan 8.290 nan 0.000 0.548 150 R N -0.136 120.253 120.500 -0.185 0.000 2.546 150 R HA 0.541 4.881 4.340 -0.000 0.000 0.266 150 R C -0.524 175.776 176.300 -0.000 0.000 1.086 150 R CA -0.793 55.269 56.100 -0.064 0.000 1.160 150 R CB 0.855 31.128 30.300 -0.045 0.000 1.138 150 R HN -0.209 nan 8.270 nan 0.000 0.567 151 R N 1.424 121.910 120.500 -0.023 0.000 2.265 151 R HA 0.201 4.541 4.340 -0.000 0.000 0.314 151 R C -0.202 176.109 176.300 0.019 0.000 1.053 151 R CA -0.250 55.814 56.100 -0.060 0.000 0.931 151 R CB 0.647 30.739 30.300 -0.348 0.000 1.024 151 R HN 0.676 nan 8.270 nan 0.000 0.457 152 H N 1.702 120.778 119.070 0.011 0.000 2.508 152 H HA 0.308 4.864 4.556 -0.000 0.000 0.344 152 H C -0.481 174.893 175.328 0.078 0.000 1.192 152 H CA -0.867 55.188 56.048 0.011 0.000 1.290 152 H CB 2.159 31.944 29.762 0.037 0.000 1.571 152 H HN 0.158 nan 8.280 nan 0.000 0.555 153 L N 2.371 123.650 121.223 0.093 0.000 2.349 153 L HA 0.296 4.636 4.340 -0.000 0.000 0.278 153 L C -1.710 175.188 176.870 0.047 0.000 0.996 153 L CA -0.347 54.560 54.840 0.111 0.000 0.825 153 L CB 0.512 42.581 42.059 0.016 0.000 1.243 153 L HN 0.433 nan 8.230 nan 0.000 0.412 154 Y N 4.305 124.691 120.300 0.143 0.000 2.549 154 Y HA 0.737 5.287 4.550 -0.000 0.000 0.339 154 Y C -0.832 175.039 175.900 -0.049 0.000 1.053 154 Y CA -0.620 57.542 58.100 0.103 0.000 1.105 154 Y CB 2.204 40.831 38.460 0.277 0.000 1.258 154 Y HN 0.547 nan 8.280 nan 0.000 0.478 155 L N 1.618 122.843 121.223 0.004 0.000 2.409 155 L HA 0.665 5.005 4.340 -0.000 0.000 0.272 155 L C -0.679 176.142 176.870 -0.082 0.000 0.980 155 L CA -0.087 54.579 54.840 -0.290 0.000 0.826 155 L CB 2.019 43.721 42.059 -0.596 0.000 1.268 155 L HN 0.653 nan 8.230 nan 0.000 0.407 156 T N 3.434 117.936 114.554 -0.086 0.000 2.924 156 T HA 0.845 5.195 4.350 -0.000 0.000 0.291 156 T C -1.376 173.429 174.700 0.176 0.000 1.045 156 T CA -0.366 61.762 62.100 0.047 0.000 1.015 156 T CB 1.216 70.089 68.868 0.009 0.000 1.103 156 T HN 0.811 nan 8.240 nan 0.000 0.496 157 E N 0.953 121.292 120.200 0.232 0.000 2.433 157 E HA 0.532 4.882 4.350 -0.000 0.000 0.278 157 E C -1.580 174.941 176.600 -0.131 0.000 0.976 157 E CA -0.835 55.647 56.400 0.137 0.000 0.793 157 E CB 1.554 31.194 29.700 -0.100 0.000 1.311 157 E HN 0.443 nan 8.360 nan 0.000 0.460 158 S N 0.002 115.377 115.700 -0.542 0.000 2.502 158 S HA 0.487 4.957 4.470 -0.000 0.000 0.304 158 S C 0.019 174.337 174.600 -0.471 0.000 1.097 158 S CA -0.671 57.033 58.200 -0.826 0.000 1.045 158 S CB 0.767 63.015 63.200 -1.587 0.000 1.019 158 S HN 0.457 nan 8.310 nan 0.000 0.481 159 R N 2.295 122.583 120.500 -0.353 0.000 2.397 159 R HA 0.192 4.532 4.340 -0.000 0.000 0.241 159 R C -0.543 175.633 176.300 -0.206 0.000 0.914 159 R CA 0.172 56.129 56.100 -0.238 0.000 1.071 159 R CB -0.205 29.993 30.300 -0.170 0.000 1.116 159 R HN 0.736 nan 8.270 nan 0.000 0.524 160 D N -0.493 119.756 120.400 -0.251 0.000 2.891 160 D HA 0.104 4.744 4.640 -0.000 0.000 0.312 160 D C -0.340 175.854 176.300 -0.177 0.000 1.354 160 D CA -0.643 53.247 54.000 -0.183 0.000 0.838 160 D CB 0.168 40.876 40.800 -0.153 0.000 1.117 160 D HN -0.194 nan 8.370 nan 0.000 0.473 161 D N 0.094 120.386 120.400 -0.180 0.000 2.870 161 D HA -0.146 4.494 4.640 -0.000 0.000 0.228 161 D C 1.336 177.565 176.300 -0.118 0.000 1.147 161 D CA 1.816 55.743 54.000 -0.123 0.000 0.757 161 D CB -1.253 39.500 40.800 -0.079 0.000 1.091 161 D HN 0.751 nan 8.370 nan 0.000 0.429 162 G N -0.691 107.944 108.800 -0.275 0.000 2.176 162 G HA2 -0.440 3.519 3.960 -0.000 0.000 0.253 162 G HA3 -0.440 3.519 3.960 -0.000 0.000 0.253 162 G C 0.982 175.798 174.900 -0.141 0.000 0.979 162 G CA 0.845 45.786 45.100 -0.265 0.000 0.641 162 G HN 0.567 nan 8.290 nan 0.000 0.530 163 N N 0.847 119.463 118.700 -0.141 0.000 2.084 163 N HA 0.028 4.768 4.740 -0.000 0.000 0.190 163 N C 1.371 176.883 175.510 0.004 0.000 1.030 163 N CA 2.447 55.495 53.050 -0.003 0.000 0.849 163 N CB -0.040 38.424 38.487 -0.039 0.000 1.012 163 N HN 0.940 nan 8.380 nan 0.000 0.423 164 T N -3.923 110.490 114.554 -0.235 0.000 2.906 164 T HA 0.589 4.939 4.350 -0.000 0.000 0.295 164 T C -1.281 173.113 174.700 -0.509 0.000 1.075 164 T CA -0.853 61.146 62.100 -0.168 0.000 1.005 164 T CB 1.203 70.029 68.868 -0.071 0.000 1.136 164 T HN 0.145 nan 8.240 nan 0.000 0.498 165 W N 1.256 122.533 121.300 -0.039 0.000 2.785 165 W HA 0.590 5.250 4.660 -0.000 0.000 0.333 165 W C 0.433 176.915 176.519 -0.062 0.000 1.062 165 W CA -0.746 56.551 57.345 -0.080 0.000 1.233 165 W CB 1.998 31.380 29.460 -0.131 0.000 1.413 165 W HN 0.993 nan 8.180 nan 0.000 0.489 166 S N 1.550 117.335 115.700 0.141 0.000 2.593 166 S HA 0.237 4.707 4.470 -0.000 0.000 0.269 166 S C 0.107 174.754 174.600 0.078 0.000 1.334 166 S CA -0.771 57.478 58.200 0.081 0.000 1.015 166 S CB 0.961 64.195 63.200 0.057 0.000 0.912 166 S HN 0.484 nan 8.310 nan 0.000 0.541 167 K N 1.698 122.132 120.400 0.056 0.000 2.472 167 K HA 0.145 4.465 4.320 -0.000 0.000 0.280 167 K C -2.477 174.158 176.600 0.058 0.000 1.028 167 K CA -1.322 54.990 56.287 0.042 0.000 1.045 167 K CB -0.238 32.297 32.500 0.058 0.000 0.902 167 K HN 0.382 nan 8.250 nan 0.000 0.478 168 P HA -0.033 nan 4.420 nan 0.000 0.268 168 P C -1.149 176.354 177.300 0.337 0.000 1.204 168 P CA -0.284 62.887 63.100 0.119 0.000 0.768 168 P CB 0.771 32.434 31.700 -0.061 0.000 0.842 169 V N 3.338 123.418 119.914 0.277 0.000 2.427 169 V HA 0.183 4.303 4.120 -0.000 0.000 0.286 169 V C 0.350 176.418 176.094 -0.043 0.000 1.034 169 V CA -0.476 61.918 62.300 0.156 0.000 0.893 169 V CB 1.528 33.398 31.823 0.077 0.000 0.982 169 V HN 0.484 nan 8.190 nan 0.000 0.452 170 D N 4.126 124.352 120.400 -0.291 0.000 2.339 170 D HA 0.227 4.867 4.640 -0.000 0.000 0.256 170 D C 0.315 176.458 176.300 -0.261 0.000 1.214 170 D CA 0.153 53.726 54.000 -0.712 0.000 0.877 170 D CB 1.145 41.604 40.800 -0.568 0.000 1.111 170 D HN 0.477 nan 8.370 nan 0.000 0.478 171 L N 3.264 124.346 121.223 -0.234 0.000 2.910 171 L HA 0.070 4.410 4.340 -0.000 0.000 0.252 171 L C 1.938 178.762 176.870 -0.075 0.000 1.195 171 L CA -0.178 54.605 54.840 -0.095 0.000 1.003 171 L CB 0.259 42.272 42.059 -0.075 0.000 1.328 171 L HN 0.299 nan 8.230 nan 0.000 0.540 172 T N -0.262 114.240 114.554 -0.086 0.000 2.635 172 T HA -0.173 4.177 4.350 -0.000 0.000 0.267 172 T C 1.922 176.602 174.700 -0.032 0.000 1.040 172 T CA 1.270 63.323 62.100 -0.078 0.000 1.156 172 T CB -0.013 68.752 68.868 -0.171 0.000 0.863 172 T HN 0.155 nan 8.240 nan 0.000 0.430 173 K N 1.024 121.444 120.400 0.034 0.000 2.147 173 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 173 K C 2.202 178.770 176.600 -0.053 0.000 1.049 173 K CA 1.027 57.301 56.287 -0.022 0.000 0.936 173 K CB -0.302 32.155 32.500 -0.071 0.000 0.722 173 K HN 0.547 nan 8.250 nan 0.000 0.446 174 E N 0.097 120.273 120.200 -0.040 0.000 2.086 174 E HA 0.014 4.364 4.350 -0.000 0.000 0.190 174 E C 1.249 177.817 176.600 -0.053 0.000 0.975 174 E CA 0.472 56.855 56.400 -0.029 0.000 0.813 174 E CB 0.340 30.049 29.700 0.014 0.000 0.768 174 E HN 0.143 nan 8.360 nan 0.000 0.457 175 L N 0.228 121.402 121.223 -0.082 0.000 2.858 175 L HA 0.244 4.584 4.340 -0.000 0.000 0.251 175 L C -0.251 176.491 176.870 -0.213 0.000 1.149 175 L CA -0.092 54.675 54.840 -0.120 0.000 0.955 175 L CB 1.390 43.389 42.059 -0.100 0.000 1.289 175 L HN -0.099 nan 8.230 nan 0.000 0.542 176 T N 0.392 114.799 114.554 -0.246 0.000 2.824 176 T HA 0.416 4.766 4.350 -0.000 0.000 0.282 176 T C -2.553 171.850 174.700 -0.494 0.000 0.993 176 T CA -1.405 60.449 62.100 -0.411 0.000 0.967 176 T CB 2.148 70.849 68.868 -0.279 0.000 0.960 176 T HN -0.249 nan 8.240 nan 0.000 0.441 177 P HA 0.146 nan 4.420 nan 0.000 0.266 177 P C -0.370 176.680 177.300 -0.418 0.000 1.195 177 P CA -0.324 62.355 63.100 -0.701 0.000 0.768 177 P CB 0.390 31.453 31.700 -1.061 0.000 0.838 178 D N 1.380 121.680 120.400 -0.168 0.000 2.423 178 D HA 0.244 4.884 4.640 -0.000 0.000 0.238 178 D C 1.636 177.996 176.300 0.100 0.000 1.142 178 D CA 1.503 55.488 54.000 -0.025 0.000 0.884 178 D CB 0.133 40.926 40.800 -0.012 0.000 1.199 178 D HN 0.663 nan 8.370 nan 0.000 0.438 179 G N 0.784 109.672 108.800 0.146 0.000 2.199 179 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 179 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 179 G C -0.138 174.942 174.900 0.301 0.000 0.982 179 G CA -0.218 45.001 45.100 0.197 0.000 0.632 179 G HN 0.378 nan 8.290 nan 0.000 0.529 180 W N 0.698 122.003 121.300 0.007 0.000 2.218 180 W HA 0.719 5.379 4.660 -0.000 0.000 0.326 180 W C 0.963 177.489 176.519 0.010 0.000 1.276 180 W CA 0.290 57.640 57.345 0.007 0.000 1.210 180 W CB 1.096 30.547 29.460 -0.014 0.000 1.143 180 W HN 0.340 nan 8.180 nan 0.000 0.563 181 A N 4.307 127.225 122.820 0.163 0.000 2.283 181 A HA 0.137 4.457 4.320 -0.000 0.000 0.225 181 A C 0.264 177.949 177.584 0.167 0.000 2.109 181 A CA -0.209 51.907 52.037 0.131 0.000 0.889 181 A CB -0.878 18.182 19.000 0.099 0.000 1.437 181 A HN 0.684 nan 8.150 nan 0.000 0.595 182 W N 1.190 122.469 121.300 -0.035 0.000 2.150 182 W HA 0.452 5.112 4.660 -0.000 0.000 0.341 182 W C -1.123 175.415 176.519 0.030 0.000 1.276 182 W CA 1.143 58.474 57.345 -0.022 0.000 1.238 182 W CB 0.843 30.263 29.460 -0.066 0.000 1.128 182 W HN 0.515 nan 8.180 nan 0.000 0.581 183 D N 1.795 121.795 120.400 -0.666 0.000 2.639 183 D HA 0.653 5.293 4.640 -0.000 0.000 0.271 183 D C -1.881 174.077 176.300 -0.570 0.000 1.254 183 D CA -0.432 53.381 54.000 -0.311 0.000 0.810 183 D CB 1.724 42.516 40.800 -0.014 0.000 1.351 183 D HN 0.451 nan 8.370 nan 0.000 0.427 184 A N 0.560 123.279 122.820 -0.169 0.000 2.547 184 A HA 0.622 4.942 4.320 -0.000 0.000 0.297 184 A C -1.714 175.858 177.584 -0.020 0.000 1.056 184 A CA -0.616 51.361 52.037 -0.100 0.000 0.688 184 A CB 1.592 20.607 19.000 0.026 0.000 1.282 184 A HN 0.500 nan 8.150 nan 0.000 0.400 185 V N 2.652 122.558 119.914 -0.012 0.000 2.513 185 V HA 0.723 4.843 4.120 -0.000 0.000 0.299 185 V C 1.123 177.223 176.094 0.010 0.000 1.035 185 V CA 1.312 63.600 62.300 -0.019 0.000 0.889 185 V CB 1.092 32.902 31.823 -0.021 0.000 0.988 185 V HN 2.744 nan 8.190 nan 0.000 0.440 186 G N 7.708 116.504 108.800 -0.006 0.000 2.685 186 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.329 186 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.329 186 G C -2.297 172.630 174.900 0.045 0.000 1.271 186 G CA 0.376 45.490 45.100 0.022 0.000 1.003 186 G HN 0.844 nan 8.290 nan 0.000 0.549 187 P HA 0.524 nan 4.420 nan 0.000 0.282 187 P C 0.643 177.992 177.300 0.082 0.000 1.259 187 P CA 1.290 64.447 63.100 0.095 0.000 0.826 187 P CB 1.478 33.280 31.700 0.171 0.000 1.064 188 G N 1.155 110.005 108.800 0.082 0.000 2.340 188 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.106 188 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.106 188 G C -0.708 174.253 174.900 0.101 0.000 2.445 188 G CA 0.064 45.220 45.100 0.094 0.000 1.363 188 G HN 0.915 nan 8.290 nan 0.000 0.412 189 N N 0.536 119.295 118.700 0.097 0.000 2.745 189 N HA 0.525 5.265 4.740 -0.000 0.000 0.256 189 N C -0.092 175.482 175.510 0.106 0.000 1.268 189 N CA 0.158 53.276 53.050 0.114 0.000 0.887 189 N CB 1.211 39.782 38.487 0.140 0.000 1.575 189 N HN 1.046 nan 8.380 nan 0.000 0.496 190 G N -0.116 108.758 108.800 0.123 0.000 2.531 190 G HA2 0.726 4.686 3.960 -0.000 0.000 0.313 190 G HA3 0.726 4.686 3.960 -0.000 0.000 0.313 190 G C -0.009 174.979 174.900 0.146 0.000 1.238 190 G CA -0.973 44.200 45.100 0.121 0.000 0.994 190 G HN 0.810 nan 8.290 nan 0.000 0.493 191 I N -3.022 117.636 120.570 0.146 0.000 3.042 191 I HA 0.753 4.923 4.170 -0.000 0.000 0.310 191 I C -0.817 175.387 176.117 0.145 0.000 1.117 191 I CA -1.414 59.973 61.300 0.144 0.000 1.003 191 I CB 2.615 40.698 38.000 0.138 0.000 1.228 191 I HN 0.329 nan 8.210 nan 0.000 0.443 192 R N 4.121 124.697 120.500 0.128 0.000 2.393 192 R HA 0.582 4.921 4.340 -0.000 0.000 0.315 192 R C -1.388 174.967 176.300 0.091 0.000 0.952 192 R CA -0.721 55.447 56.100 0.114 0.000 0.842 192 R CB 1.306 31.671 30.300 0.109 0.000 1.163 192 R HN 0.804 nan 8.270 nan 0.000 0.450 193 L N 3.097 124.369 121.223 0.083 0.000 2.436 193 L HA 0.166 4.505 4.340 -0.000 0.000 0.265 193 L C 2.117 179.019 176.870 0.053 0.000 1.168 193 L CA -0.269 54.612 54.840 0.068 0.000 0.815 193 L CB 1.001 43.098 42.059 0.065 0.000 1.109 193 L HN 0.770 nan 8.230 nan 0.000 0.462 194 T N -3.057 111.524 114.554 0.045 0.000 2.714 194 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 194 T C 1.443 176.161 174.700 0.030 0.000 1.036 194 T CA 2.010 64.131 62.100 0.035 0.000 1.148 194 T CB -0.812 68.073 68.868 0.030 0.000 0.856 194 T HN 0.848 nan 8.240 nan 0.000 0.462 195 T N -2.120 112.451 114.554 0.029 0.000 3.148 195 T HA 0.490 4.840 4.350 -0.000 0.000 0.253 195 T C 1.866 176.580 174.700 0.023 0.000 1.134 195 T CA 0.579 62.693 62.100 0.023 0.000 1.051 195 T CB -0.215 68.665 68.868 0.019 0.000 0.959 195 T HN 1.015 nan 8.240 nan 0.000 0.525 196 G N 0.726 109.545 108.800 0.031 0.000 2.238 196 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.217 196 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.217 196 G C -0.202 174.719 174.900 0.034 0.000 0.996 196 G CA -0.278 44.840 45.100 0.030 0.000 0.632 196 G HN 0.588 nan 8.290 nan 0.000 0.503 197 E N 0.468 120.690 120.200 0.037 0.000 2.373 197 E HA 0.651 5.001 4.350 -0.000 0.000 0.263 197 E C 0.705 177.350 176.600 0.074 0.000 1.073 197 E CA -0.225 56.198 56.400 0.039 0.000 0.894 197 E CB 0.929 30.653 29.700 0.041 0.000 1.008 197 E HN 0.399 nan 8.360 nan 0.000 0.420 198 L N 1.477 122.754 121.223 0.089 0.000 2.325 198 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 198 L C -0.718 176.247 176.870 0.159 0.000 1.054 198 L CA -1.033 53.901 54.840 0.156 0.000 0.804 198 L CB 1.001 43.204 42.059 0.240 0.000 1.200 198 L HN 0.215 nan 8.230 nan 0.000 0.436 199 V N 3.933 123.935 119.914 0.146 0.000 2.525 199 V HA 0.444 4.564 4.120 -0.000 0.000 0.299 199 V C -0.479 175.656 176.094 0.068 0.000 1.034 199 V CA -0.364 62.003 62.300 0.111 0.000 0.863 199 V CB 2.082 33.981 31.823 0.126 0.000 0.999 199 V HN 0.457 nan 8.190 nan 0.000 0.423 200 I N 7.528 128.079 120.570 -0.032 0.000 2.389 200 I HA 0.487 4.657 4.170 -0.000 0.000 0.288 200 I C -2.374 173.658 176.117 -0.142 0.000 0.999 200 I CA -1.958 59.257 61.300 -0.141 0.000 1.129 200 I CB 2.381 40.107 38.000 -0.457 0.000 1.288 200 I HN 0.422 nan 8.210 nan 0.000 0.444 201 P HA 0.480 nan 4.420 nan 0.000 0.280 201 P C -0.965 176.284 177.300 -0.084 0.000 1.244 201 P CA -0.169 62.899 63.100 -0.053 0.000 0.784 201 P CB 1.801 33.505 31.700 0.006 0.000 0.913 205 R N -0.665 119.843 120.500 0.013 0.000 2.753 205 R HA 0.388 4.728 4.340 -0.000 0.000 0.272 205 R C -2.168 174.085 176.300 -0.078 0.000 1.034 205 R CA -0.941 55.135 56.100 -0.040 0.000 0.869 205 R CB 0.215 30.475 30.300 -0.067 0.000 1.264 205 R HN -0.045 nan 8.270 nan 0.000 0.481 206 N N 1.155 119.805 118.700 -0.083 0.000 2.466 206 N HA 0.485 5.225 4.740 -0.000 0.000 0.294 206 N C -0.602 174.859 175.510 -0.083 0.000 1.129 206 N CA -0.555 52.449 53.050 -0.077 0.000 0.931 206 N CB 1.579 40.051 38.487 -0.026 0.000 1.193 206 N HN 0.446 nan 8.380 nan 0.000 0.500 207 I N 2.304 122.794 120.570 -0.133 0.000 2.321 207 I HA 0.293 4.463 4.170 -0.000 0.000 0.291 207 I C -0.214 175.910 176.117 0.012 0.000 0.998 207 I CA -0.635 60.585 61.300 -0.134 0.000 1.227 207 I CB 0.956 38.708 38.000 -0.413 0.000 1.368 207 I HN 0.165 nan 8.210 nan 0.000 0.466 208 I N 5.359 126.000 120.570 0.118 0.000 2.377 208 I HA 0.431 4.601 4.170 -0.000 0.000 0.293 208 I C 0.638 176.901 176.117 0.242 0.000 0.987 208 I CA -0.462 60.932 61.300 0.158 0.000 1.185 208 I CB 1.155 39.212 38.000 0.095 0.000 1.341 208 I HN 0.565 nan 8.210 nan 0.000 0.455 209 G N 6.486 115.389 108.800 0.171 0.000 2.368 209 G HA2 0.680 4.640 3.960 -0.000 0.000 0.320 209 G HA3 0.680 4.640 3.960 -0.000 0.000 0.320 209 G C -0.288 174.502 174.900 -0.184 0.000 1.158 209 G CA -0.583 44.391 45.100 -0.209 0.000 0.912 209 G HN 0.550 nan 8.290 nan 0.000 0.456 210 R N 0.932 121.283 120.500 -0.249 0.000 2.854 210 R HA 0.812 5.152 4.340 -0.000 0.000 0.271 210 R C 0.419 176.614 176.300 -0.174 0.000 0.994 210 R CA 0.221 56.233 56.100 -0.147 0.000 0.945 210 R CB 2.268 32.515 30.300 -0.088 0.000 1.194 210 R HN 1.144 nan 8.270 nan 0.000 0.476 211 G N 0.450 109.187 108.800 -0.104 0.000 2.512 211 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.210 211 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.210 211 G C -0.971 173.890 174.900 -0.064 0.000 1.295 211 G CA -0.482 44.566 45.100 -0.086 0.000 0.934 211 G HN 0.778 nan 8.290 nan 0.000 0.554 212 A N 1.235 124.024 122.820 -0.052 0.000 2.477 212 A HA 0.654 4.974 4.320 -0.000 0.000 0.246 212 A C -1.798 175.783 177.584 -0.005 0.000 1.078 212 A CA -0.244 51.778 52.037 -0.024 0.000 0.770 212 A CB -0.159 18.830 19.000 -0.019 0.000 1.011 212 A HN 0.568 nan 8.150 nan 0.000 0.494 213 P HA 0.194 nan 4.420 nan 0.000 0.261 213 P C 1.058 178.388 177.300 0.051 0.000 1.183 213 P CA 1.977 65.106 63.100 0.049 0.000 0.761 213 P CB 0.571 32.291 31.700 0.033 0.000 0.785 214 G N 2.910 111.781 108.800 0.117 0.000 2.162 214 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 214 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 214 G C 0.554 175.529 174.900 0.124 0.000 0.976 214 G CA 0.395 45.511 45.100 0.027 0.000 0.655 214 G HN 0.653 nan 8.290 nan 0.000 0.533 215 N N -0.486 118.289 118.700 0.126 0.000 2.598 215 N HA 0.200 4.940 4.740 -0.000 0.000 0.295 215 N C 0.492 175.970 175.510 -0.053 0.000 1.729 215 N CA -0.491 52.595 53.050 0.061 0.000 0.877 215 N CB 0.267 38.763 38.487 0.015 0.000 1.405 215 N HN 0.203 nan 8.380 nan 0.000 0.491 216 R N 0.167 120.577 120.500 -0.149 0.000 2.594 216 R HA 0.249 4.589 4.340 -0.000 0.000 0.272 216 R C 0.154 176.022 176.300 -0.719 0.000 1.074 216 R CA 0.062 55.834 56.100 -0.546 0.000 1.105 216 R CB -0.007 29.652 30.300 -1.068 0.000 1.008 216 R HN 0.365 nan 8.270 nan 0.000 0.472 217 T N -1.162 113.043 114.554 -0.582 0.000 2.875 217 T HA 0.530 4.880 4.350 -0.000 0.000 0.284 217 T C -0.308 174.068 174.700 -0.540 0.000 0.995 217 T CA -0.791 61.030 62.100 -0.465 0.000 1.060 217 T CB 0.845 69.599 68.868 -0.191 0.000 0.967 217 T HN 0.470 nan 8.240 nan 0.000 0.476 218 W N 1.510 122.809 121.300 -0.002 0.000 2.570 218 W HA 0.623 5.283 4.660 -0.000 0.000 0.337 218 W C 0.403 176.911 176.519 -0.017 0.000 1.067 218 W CA -0.654 56.687 57.345 -0.005 0.000 1.229 218 W CB 1.741 31.216 29.460 0.025 0.000 1.355 218 W HN 1.024 nan 8.180 nan 0.000 0.555 219 S N -0.231 115.602 115.700 0.222 0.000 2.671 219 S HA 0.805 5.275 4.470 -0.000 0.000 0.277 219 S C -1.555 173.084 174.600 0.065 0.000 1.165 219 S CA -1.043 57.220 58.200 0.105 0.000 0.822 219 S CB 1.477 64.712 63.200 0.058 0.000 1.150 219 S HN 0.238 nan 8.310 nan 0.000 0.479 220 V N 1.658 121.580 119.914 0.013 0.000 2.417 220 V HA 0.534 4.654 4.120 -0.000 0.000 0.291 220 V C -0.326 175.763 176.094 -0.009 0.000 1.024 220 V CA -0.474 61.809 62.300 -0.028 0.000 0.861 220 V CB 1.329 33.102 31.823 -0.083 0.000 0.985 220 V HN 0.939 nan 8.190 nan 0.000 0.436 221 Q N 5.010 124.809 119.800 -0.002 0.000 2.431 221 Q HA 0.359 4.699 4.340 -0.000 0.000 0.249 221 Q C -0.425 175.577 176.000 0.004 0.000 1.025 221 Q CA -0.827 54.991 55.803 0.025 0.000 0.835 221 Q CB 0.649 29.428 28.738 0.068 0.000 1.207 221 Q HN 0.575 nan 8.270 nan 0.000 0.490 222 R N 3.265 123.771 120.500 0.010 0.000 2.543 222 R HA 0.307 4.646 4.340 -0.000 0.000 0.277 222 R C -0.502 175.821 176.300 0.039 0.000 1.074 222 R CA 0.037 56.147 56.100 0.017 0.000 1.076 222 R CB 0.200 30.515 30.300 0.026 0.000 0.993 222 R HN 0.628 nan 8.270 nan 0.000 0.459 223 L N 0.948 122.194 121.223 0.038 0.000 2.356 223 L HA 0.263 4.603 4.340 -0.000 0.000 0.277 223 L C 0.389 177.316 176.870 0.095 0.000 0.996 223 L CA -0.616 54.259 54.840 0.057 0.000 0.822 223 L CB 2.054 44.112 42.059 -0.000 0.000 1.256 223 L HN 0.500 nan 8.230 nan 0.000 0.413 224 S N 1.844 117.625 115.700 0.135 0.000 2.474 224 S HA 0.468 4.938 4.470 -0.000 0.000 0.276 224 S C 1.011 175.705 174.600 0.157 0.000 1.227 224 S CA 0.597 58.870 58.200 0.121 0.000 1.050 224 S CB 0.387 63.657 63.200 0.116 0.000 0.939 224 S HN 0.998 nan 8.310 nan 0.000 0.490 225 G N 3.093 111.910 108.800 0.030 0.000 2.157 225 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.248 225 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.248 225 G C 0.305 174.896 174.900 -0.514 0.000 0.979 225 G CA 0.035 45.091 45.100 -0.073 0.000 0.650 225 G HN 1.328 nan 8.290 nan 0.000 0.529 226 A N 0.098 122.557 122.820 -0.600 0.000 2.366 226 A HA 0.747 5.067 4.320 -0.000 0.000 0.249 226 A C 1.301 178.548 177.584 -0.562 0.000 1.084 226 A CA 0.970 52.393 52.037 -1.023 0.000 0.794 226 A CB 0.349 19.092 19.000 -0.429 0.000 1.034 226 A HN 1.721 nan 8.150 nan 0.000 0.491 227 G N -1.182 107.316 108.800 -0.504 0.000 2.563 227 G HA2 0.477 4.437 3.960 -0.000 0.000 0.283 227 G HA3 0.477 4.437 3.960 -0.000 0.000 0.283 227 G C 1.026 175.851 174.900 -0.125 0.000 1.309 227 G CA 0.207 45.157 45.100 -0.249 0.000 1.022 227 G HN 1.288 nan 8.290 nan 0.000 0.501 228 A N -1.067 121.720 122.820 -0.055 0.000 1.898 228 A HA 0.198 4.518 4.320 -0.000 0.000 0.214 228 A C 1.129 178.732 177.584 0.032 0.000 1.183 228 A CA 0.878 52.929 52.037 0.024 0.000 0.622 228 A CB -0.077 18.980 19.000 0.095 0.000 0.824 228 A HN 0.588 nan 8.150 nan 0.000 0.444 229 E N 0.006 120.209 120.200 0.005 0.000 2.101 229 E HA 0.473 4.823 4.350 -0.000 0.000 0.260 229 E C -0.256 176.331 176.600 -0.023 0.000 0.897 229 E CA -0.456 55.942 56.400 -0.003 0.000 0.744 229 E CB 1.271 30.954 29.700 -0.029 0.000 1.140 229 E HN 0.411 nan 8.360 nan 0.000 0.419 230 G N 1.496 110.292 108.800 -0.007 0.000 2.441 230 G HA2 0.545 4.505 3.960 -0.000 0.000 0.334 230 G HA3 0.545 4.505 3.960 -0.000 0.000 0.334 230 G C -0.274 174.653 174.900 0.045 0.000 1.161 230 G CA -0.423 44.685 45.100 0.013 0.000 0.935 230 G HN 0.342 nan 8.290 nan 0.000 0.488 231 T N -1.994 112.615 114.554 0.091 0.000 2.924 231 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 231 T C -0.908 173.893 174.700 0.168 0.000 1.045 231 T CA -0.708 61.473 62.100 0.135 0.000 1.015 231 T CB 1.950 70.934 68.868 0.193 0.000 1.103 231 T HN 0.574 nan 8.240 nan 0.000 0.496 232 I N 1.409 122.095 120.570 0.193 0.000 2.686 232 I HA 0.810 4.980 4.170 -0.000 0.000 0.295 232 I C -1.418 174.862 176.117 0.272 0.000 1.114 232 I CA -0.815 60.625 61.300 0.233 0.000 1.038 232 I CB 2.005 40.110 38.000 0.175 0.000 1.238 232 I HN 0.751 nan 8.210 nan 0.000 0.420 233 V N 6.494 126.611 119.914 0.338 0.000 3.049 233 V HA 0.465 4.585 4.120 -0.000 0.000 0.309 233 V C -1.029 175.197 176.094 0.220 0.000 1.148 233 V CA -0.495 61.961 62.300 0.260 0.000 0.990 233 V CB 2.261 34.229 31.823 0.241 0.000 1.039 233 V HN 0.800 nan 8.190 nan 0.000 0.430 234 Q N 2.461 122.348 119.800 0.145 0.000 2.322 234 Q HA 0.455 4.795 4.340 -0.000 0.000 0.256 234 Q C 0.001 176.035 176.000 0.056 0.000 0.960 234 Q CA -0.446 55.418 55.803 0.102 0.000 0.934 234 Q CB 1.226 30.014 28.738 0.083 0.000 1.200 234 Q HN 0.955 nan 8.270 nan 0.000 0.435 235 T N 1.357 115.927 114.554 0.027 0.000 2.788 235 T HA 0.217 4.567 4.350 -0.000 0.000 0.287 235 T C -1.917 172.775 174.700 -0.015 0.000 1.007 235 T CA -1.496 60.582 62.100 -0.037 0.000 1.005 235 T CB 0.519 69.340 68.868 -0.078 0.000 1.012 235 T HN 0.420 nan 8.240 nan 0.000 0.530 236 P HA -0.083 nan 4.420 nan 0.000 0.219 236 P C 1.026 178.325 177.300 -0.001 0.000 1.146 236 P CA 1.037 64.135 63.100 -0.004 0.000 0.808 236 P CB -0.175 31.522 31.700 -0.005 0.000 0.779 237 D N -1.656 118.737 120.400 -0.010 0.000 2.378 237 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 237 D C 1.504 177.800 176.300 -0.006 0.000 1.012 237 D CA 0.987 54.982 54.000 -0.009 0.000 0.905 237 D CB -1.104 39.687 40.800 -0.015 0.000 0.895 237 D HN 0.247 nan 8.370 nan 0.000 0.532 238 G N -0.311 108.489 108.800 0.000 0.000 2.199 238 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 238 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 238 G C 0.335 175.234 174.900 -0.001 0.000 0.982 238 G CA 0.271 45.374 45.100 0.005 0.000 0.632 238 G HN 0.498 nan 8.290 nan 0.000 0.529 239 K N -0.165 120.227 120.400 -0.012 0.000 2.102 239 K HA 0.693 5.013 4.320 -0.000 0.000 0.244 239 K C 0.754 177.351 176.600 -0.004 0.000 1.021 239 K CA -0.546 55.718 56.287 -0.039 0.000 0.913 239 K CB 0.722 33.183 32.500 -0.064 0.000 1.062 239 K HN 0.195 nan 8.250 nan 0.000 0.485 240 L N 1.063 122.249 121.223 -0.062 0.000 2.375 240 L HA 0.401 4.741 4.340 -0.000 0.000 0.268 240 L C -0.760 176.214 176.870 0.174 0.000 1.058 240 L CA -0.834 54.045 54.840 0.065 0.000 0.803 240 L CB 0.507 42.614 42.059 0.081 0.000 1.212 240 L HN 0.577 nan 8.230 nan 0.000 0.451 241 Y N 1.843 122.267 120.300 0.206 0.000 2.307 241 Y HA 0.387 4.937 4.550 -0.000 0.000 0.323 241 Y C -0.942 175.115 175.900 0.261 0.000 1.100 241 Y CA -0.878 57.346 58.100 0.206 0.000 1.140 241 Y CB 0.879 39.417 38.460 0.130 0.000 1.159 241 Y HN 0.424 nan 8.280 nan 0.000 0.436 242 R N 4.705 125.215 120.500 0.016 0.000 2.229 242 R HA 0.294 4.634 4.340 -0.000 0.000 0.328 242 R C -1.023 175.143 176.300 -0.224 0.000 1.009 242 R CA -0.432 55.651 56.100 -0.029 0.000 0.864 242 R CB 1.135 31.441 30.300 0.010 0.000 1.085 242 R HN 0.745 nan 8.270 nan 0.000 0.453 243 N N 2.850 121.496 118.700 -0.090 0.000 2.524 243 N HA 0.160 4.900 4.740 -0.000 0.000 0.261 243 N C -1.449 174.124 175.510 0.105 0.000 0.998 243 N CA -0.309 52.701 53.050 -0.067 0.000 0.915 243 N CB 0.996 39.477 38.487 -0.009 0.000 1.187 243 N HN 0.320 nan 8.380 nan 0.000 0.507 244 D N 0.924 121.392 120.400 0.114 0.000 2.269 244 D HA 0.248 4.888 4.640 -0.000 0.000 0.244 244 D C 0.197 176.515 176.300 0.029 0.000 0.992 244 D CA -0.402 53.629 54.000 0.052 0.000 0.894 244 D CB 1.838 42.610 40.800 -0.048 0.000 1.248 244 D HN 0.385 nan 8.370 nan 0.000 0.468 245 R N 2.167 122.663 120.500 -0.007 0.000 2.484 245 R HA 0.157 4.497 4.340 -0.000 0.000 0.293 245 R C -2.185 174.096 176.300 -0.031 0.000 1.023 245 R CA -0.867 55.220 56.100 -0.022 0.000 1.037 245 R CB 0.271 30.535 30.300 -0.060 0.000 0.951 245 R HN 0.220 nan 8.270 nan 0.000 0.418 246 P HA 0.015 nan 4.420 nan 0.000 0.277 246 P C 0.038 177.321 177.300 -0.029 0.000 1.240 246 P CA -0.310 62.780 63.100 -0.016 0.000 0.798 246 P CB 1.508 33.217 31.700 0.016 0.000 0.979 247 S N 0.810 116.487 115.700 -0.038 0.000 2.402 247 S HA -0.094 4.376 4.470 -0.000 0.000 0.229 247 S C 0.789 175.371 174.600 -0.029 0.000 1.021 247 S CA 0.724 58.900 58.200 -0.040 0.000 0.974 247 S CB -0.350 62.820 63.200 -0.051 0.000 0.800 247 S HN 0.487 nan 8.310 nan 0.000 0.484 248 Q N 1.501 121.290 119.800 -0.019 0.000 2.387 248 Q HA 0.381 4.721 4.340 -0.000 0.000 0.273 248 Q C -0.846 175.144 176.000 -0.017 0.000 1.089 248 Q CA -0.765 55.028 55.803 -0.016 0.000 0.824 248 Q CB 1.915 30.647 28.738 -0.010 0.000 1.367 248 Q HN 0.628 nan 8.270 nan 0.000 0.443 249 K N -0.528 119.855 120.400 -0.029 0.000 2.469 249 K HA 0.427 4.747 4.320 -0.000 0.000 0.274 249 K C 0.383 176.934 176.600 -0.081 0.000 0.983 249 K CA 0.582 56.837 56.287 -0.053 0.000 0.974 249 K CB 0.322 32.788 32.500 -0.056 0.000 0.913 249 K HN 0.759 nan 8.250 nan 0.000 0.493 250 G N 1.449 110.148 108.800 -0.168 0.000 2.725 250 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.100 250 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.100 250 G C -1.308 173.190 174.900 -0.669 0.000 2.315 250 G CA -0.527 44.354 45.100 -0.365 0.000 1.153 250 G HN 0.587 nan 8.290 nan 0.000 0.325 251 Y N 1.266 121.571 120.300 0.009 0.000 2.562 251 Y HA 0.779 5.329 4.550 -0.000 0.000 0.345 251 Y C 0.534 176.441 175.900 0.012 0.000 1.045 251 Y CA -1.258 56.849 58.100 0.011 0.000 1.028 251 Y CB 1.265 39.731 38.460 0.010 0.000 1.297 251 Y HN 0.287 nan 8.280 nan 0.000 0.463 255 A N 4.239 126.655 122.820 -0.674 0.000 2.498 255 A HA 1.005 5.325 4.320 -0.000 0.000 0.298 255 A C -0.898 176.560 177.584 -0.209 0.000 1.075 255 A CA -0.809 50.827 52.037 -0.667 0.000 0.714 255 A CB 2.220 20.312 19.000 -1.513 0.000 1.299 255 A HN 0.812 nan 8.150 nan 0.000 0.407 256 R N -0.201 120.248 120.500 -0.085 0.000 2.803 256 R HA 0.807 5.147 4.340 -0.000 0.000 0.276 256 R C 0.208 176.258 176.300 -0.417 0.000 0.978 256 R CA -0.035 56.002 56.100 -0.105 0.000 0.939 256 R CB 2.470 32.744 30.300 -0.043 0.000 1.179 256 R HN 1.298 nan 8.270 nan 0.000 0.472 257 G N -0.293 108.017 108.800 -0.817 0.000 2.364 257 G HA2 0.372 4.332 3.960 -0.000 0.000 0.286 257 G HA3 0.372 4.332 3.960 -0.000 0.000 0.286 257 G C -1.120 173.316 174.900 -0.774 0.000 1.241 257 G CA -0.062 44.424 45.100 -1.023 0.000 0.887 257 G HN 0.657 nan 8.290 nan 0.000 0.484 258 T N -2.525 111.669 114.554 -0.600 0.000 2.696 258 T HA 0.539 4.889 4.350 -0.000 0.000 0.291 258 T C 1.079 175.715 174.700 -0.107 0.000 1.095 258 T CA -0.461 61.481 62.100 -0.263 0.000 1.026 258 T CB 1.018 69.803 68.868 -0.139 0.000 1.390 258 T HN 0.507 nan 8.240 nan 0.000 0.513 259 L N 0.649 121.871 121.223 -0.002 0.000 2.456 259 L HA 0.026 4.366 4.340 -0.000 0.000 0.224 259 L C 2.044 178.950 176.870 0.061 0.000 1.148 259 L CA 0.955 55.835 54.840 0.067 0.000 0.825 259 L CB -0.405 41.686 42.059 0.053 0.000 0.937 259 L HN 0.641 nan 8.230 nan 0.000 0.450 260 E N 0.036 120.249 120.200 0.022 0.000 2.447 260 E HA 0.258 4.608 4.350 -0.000 0.000 0.195 260 E C 0.959 177.587 176.600 0.047 0.000 1.028 260 E CA 0.557 56.973 56.400 0.027 0.000 0.876 260 E CB 0.725 30.427 29.700 0.003 0.000 0.885 260 E HN 0.369 nan 8.360 nan 0.000 0.500 261 G N 0.258 109.094 108.800 0.059 0.000 2.345 261 G HA2 0.249 4.208 3.960 -0.000 0.000 0.310 261 G HA3 0.249 4.208 3.960 -0.000 0.000 0.310 261 G C -1.624 173.320 174.900 0.072 0.000 1.476 261 G CA -1.079 44.103 45.100 0.136 0.000 0.978 261 G HN -0.038 nan 8.290 nan 0.000 0.656 262 F N 0.329 120.278 119.950 -0.003 0.000 2.538 262 F HA 0.758 5.285 4.527 -0.000 0.000 0.325 262 F C 1.194 176.966 175.800 -0.047 0.000 1.066 262 F CA 0.433 58.408 58.000 -0.042 0.000 0.946 262 F CB 2.163 41.123 39.000 -0.066 0.000 1.199 262 F HN 0.780 nan 8.300 nan 0.000 0.473 263 G N 0.249 109.089 108.800 0.067 0.000 2.535 263 G HA2 0.514 4.474 3.960 -0.000 0.000 0.282 263 G HA3 0.514 4.474 3.960 -0.000 0.000 0.282 263 G C -0.759 174.155 174.900 0.024 0.000 1.350 263 G CA -0.380 44.736 45.100 0.027 0.000 1.039 263 G HN 0.856 nan 8.290 nan 0.000 0.509 264 A N -1.146 121.686 122.820 0.020 0.000 2.386 264 A HA 0.570 4.890 4.320 -0.000 0.000 0.248 264 A C -0.568 177.007 177.584 -0.015 0.000 1.082 264 A CA -0.323 51.750 52.037 0.060 0.000 0.789 264 A CB 0.049 19.094 19.000 0.075 0.000 1.025 264 A HN 0.380 nan 8.150 nan 0.000 0.490 265 F N 0.486 120.450 119.950 0.024 0.000 2.443 265 F HA 0.480 5.007 4.527 -0.000 0.000 0.353 265 F C 0.872 176.671 175.800 -0.001 0.000 1.101 265 F CA 1.077 59.078 58.000 0.002 0.000 1.226 265 F CB 1.202 40.193 39.000 -0.016 0.000 1.140 265 F HN 0.709 nan 8.300 nan 0.000 0.557 266 A N 4.117 127.022 122.820 0.141 0.000 2.539 266 A HA 0.780 5.100 4.320 -0.000 0.000 0.296 266 A C -2.845 174.779 177.584 0.067 0.000 1.073 266 A CA -1.902 50.184 52.037 0.081 0.000 0.700 266 A CB 1.156 20.172 19.000 0.028 0.000 1.296 266 A HN 0.430 nan 8.150 nan 0.000 0.405 267 P HA 0.166 nan 4.420 nan 0.000 0.268 267 P C -1.054 176.226 177.300 -0.033 0.000 1.204 267 P CA 0.172 63.290 63.100 0.029 0.000 0.768 267 P CB 0.498 32.193 31.700 -0.009 0.000 0.842 268 D N 2.422 122.824 120.400 0.002 0.000 2.396 268 D HA 0.229 4.869 4.640 -0.000 0.000 0.225 268 D C 1.017 177.277 176.300 -0.067 0.000 1.121 268 D CA -0.404 53.584 54.000 -0.020 0.000 0.853 268 D CB 1.027 41.835 40.800 0.013 0.000 1.043 268 D HN 0.274 nan 8.370 nan 0.000 0.500 269 A N 3.097 125.796 122.820 -0.202 0.000 2.070 269 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 269 A C 1.912 179.482 177.584 -0.024 0.000 1.159 269 A CA 1.422 53.245 52.037 -0.358 0.000 0.656 269 A CB -0.221 18.597 19.000 -0.303 0.000 0.800 269 A HN 0.600 nan 8.150 nan 0.000 0.453 270 G N -1.165 107.660 108.800 0.042 0.000 2.712 270 G HA2 0.285 4.245 3.960 -0.000 0.000 0.212 270 G HA3 0.285 4.245 3.960 -0.000 0.000 0.212 270 G C 0.535 175.506 174.900 0.119 0.000 1.142 270 G CA 0.143 45.302 45.100 0.098 0.000 0.789 270 G HN 0.394 nan 8.290 nan 0.000 0.535 271 L N 2.371 123.676 121.223 0.137 0.000 2.502 271 L HA 0.304 4.644 4.340 -0.000 0.000 0.247 271 L C -2.370 174.613 176.870 0.188 0.000 1.180 271 L CA -1.888 53.007 54.840 0.092 0.000 0.956 271 L CB 1.724 43.721 42.059 -0.103 0.000 1.282 271 L HN -0.098 nan 8.230 nan 0.000 0.470 272 P HA 0.057 nan 4.420 nan 0.000 0.269 272 P C -0.973 176.292 177.300 -0.058 0.000 1.215 272 P CA 0.147 63.200 63.100 -0.079 0.000 0.780 272 P CB 1.526 33.151 31.700 -0.125 0.000 0.898 273 D N 2.045 122.365 120.400 -0.133 0.000 2.837 273 D HA 0.166 4.806 4.640 -0.000 0.000 0.220 273 D C -2.477 173.768 176.300 -0.092 0.000 1.236 273 D CA -1.884 52.081 54.000 -0.057 0.000 0.838 273 D CB 2.890 43.697 40.800 0.011 0.000 1.647 273 D HN 0.098 nan 8.370 nan 0.000 0.486 274 P HA 0.236 nan 4.420 nan 0.000 0.249 274 P C -0.175 177.104 177.300 -0.033 0.000 1.583 274 P CA 0.245 63.311 63.100 -0.056 0.000 0.988 274 P CB -0.045 31.630 31.700 -0.041 0.000 1.530 275 A N -1.619 121.182 122.820 -0.032 0.000 2.632 275 A HA -0.135 4.185 4.320 -0.000 0.000 0.294 275 A C 0.038 177.617 177.584 -0.008 0.000 1.447 275 A CA 0.417 52.443 52.037 -0.019 0.000 0.728 275 A CB -2.496 16.495 19.000 -0.015 0.000 1.102 275 A HN 0.514 nan 8.150 nan 0.000 0.422 276 C N 1.494 120.775 119.300 -0.031 0.000 3.171 276 C HA 0.715 5.175 4.460 -0.000 0.000 0.308 276 C C 0.408 175.277 174.990 -0.201 0.000 1.334 276 C CA -0.206 58.775 59.018 -0.062 0.000 1.473 276 C CB 1.761 29.497 27.740 -0.007 0.000 1.866 276 C HN 1.105 nan 8.230 nan 0.000 0.465 277 Q N 1.563 121.044 119.800 -0.532 0.000 2.432 277 Q HA 0.474 4.814 4.340 -0.000 0.000 0.264 277 Q C 0.034 175.839 176.000 -0.325 0.000 1.035 277 Q CA 0.787 56.228 55.803 -0.603 0.000 0.908 277 Q CB 1.183 29.110 28.738 -1.351 0.000 1.280 277 Q HN 1.031 nan 8.270 nan 0.000 0.455 278 G N 0.770 109.448 108.800 -0.203 0.000 2.818 278 G HA2 0.617 4.577 3.960 -0.000 0.000 0.286 278 G HA3 0.617 4.577 3.960 -0.000 0.000 0.286 278 G C -1.457 173.335 174.900 -0.179 0.000 1.364 278 G CA -0.211 44.760 45.100 -0.216 0.000 0.938 278 G HN 0.732 nan 8.290 nan 0.000 0.490 279 S N -2.121 113.394 115.700 -0.308 0.000 2.569 279 S HA 0.797 5.267 4.470 -0.000 0.000 0.280 279 S C -1.388 173.145 174.600 -0.112 0.000 1.111 279 S CA -0.844 57.280 58.200 -0.127 0.000 0.887 279 S CB 1.928 65.093 63.200 -0.060 0.000 1.095 279 S HN 1.472 nan 8.310 nan 0.000 0.476 280 V N 1.839 121.825 119.914 0.119 0.000 2.971 280 V HA 0.879 4.999 4.120 -0.000 0.000 0.309 280 V C -2.012 174.210 176.094 0.214 0.000 1.130 280 V CA -0.820 61.637 62.300 0.262 0.000 0.964 280 V CB 1.951 34.053 31.823 0.465 0.000 1.029 280 V HN 1.098 nan 8.190 nan 0.000 0.427 281 L N 5.284 126.643 121.223 0.226 0.000 2.464 281 L HA 0.644 4.984 4.340 -0.000 0.000 0.266 281 L C -0.486 176.505 176.870 0.201 0.000 0.965 281 L CA -0.403 54.556 54.840 0.199 0.000 0.833 281 L CB 1.891 44.067 42.059 0.195 0.000 1.296 281 L HN 0.794 nan 8.230 nan 0.000 0.405 282 R N 3.296 123.893 120.500 0.161 0.000 2.248 282 R HA 0.109 4.449 4.340 -0.000 0.000 0.337 282 R C -0.305 176.083 176.300 0.147 0.000 1.085 282 R CA 0.084 56.266 56.100 0.137 0.000 0.934 282 R CB 0.293 30.652 30.300 0.098 0.000 1.034 282 R HN 0.850 nan 8.270 nan 0.000 0.465 283 Y N 4.818 125.155 120.300 0.062 0.000 2.231 283 Y HA 0.016 4.566 4.550 -0.000 0.000 0.294 283 Y C 0.127 176.068 175.900 0.069 0.000 1.120 283 Y CA 1.296 59.434 58.100 0.064 0.000 1.141 283 Y CB 0.497 39.000 38.460 0.072 0.000 1.022 283 Y HN 0.710 nan 8.280 nan 0.000 0.523 284 N N -1.597 117.210 118.700 0.178 0.000 2.859 284 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 284 N C -0.641 174.938 175.510 0.115 0.000 1.341 284 N CA 0.247 53.369 53.050 0.120 0.000 0.881 284 N CB 1.100 39.717 38.487 0.217 0.000 1.516 284 N HN 0.068 nan 8.380 nan 0.000 0.503 285 S N -1.803 113.947 115.700 0.084 0.000 2.559 285 S HA 0.093 4.563 4.470 -0.000 0.000 0.226 285 S C 0.010 174.652 174.600 0.069 0.000 1.030 285 S CA -0.114 58.128 58.200 0.069 0.000 0.956 285 S CB -0.316 62.913 63.200 0.049 0.000 0.900 285 S HN 0.716 nan 8.310 nan 0.000 0.510 286 D N 2.592 123.039 120.400 0.079 0.000 2.377 286 D HA 0.506 5.146 4.640 -0.000 0.000 0.245 286 D C 0.155 176.506 176.300 0.085 0.000 1.196 286 D CA -0.480 53.562 54.000 0.071 0.000 0.962 286 D CB 0.487 41.326 40.800 0.065 0.000 1.127 286 D HN 0.252 nan 8.370 nan 0.000 0.471 287 A N 1.061 123.921 122.820 0.068 0.000 2.492 287 A HA 0.419 4.739 4.320 -0.000 0.000 0.254 287 A C -1.908 175.729 177.584 0.087 0.000 1.091 287 A CA -0.814 51.265 52.037 0.070 0.000 0.768 287 A CB -0.654 18.372 19.000 0.042 0.000 1.028 287 A HN 0.572 nan 8.150 nan 0.000 0.498 288 P HA 0.494 nan 4.420 nan 0.000 0.294 288 P C -0.398 177.020 177.300 0.196 0.000 1.294 288 P CA -0.276 62.914 63.100 0.150 0.000 0.827 288 P CB 1.512 33.312 31.700 0.166 0.000 0.992 289 A N 4.726 127.637 122.820 0.152 0.000 2.477 289 A HA 0.334 4.654 4.320 -0.000 0.000 0.246 289 A C 0.255 177.897 177.584 0.097 0.000 1.078 289 A CA -0.138 51.972 52.037 0.120 0.000 0.770 289 A CB -0.074 18.969 19.000 0.073 0.000 1.011 289 A HN 0.540 nan 8.150 nan 0.000 0.494 290 R N 1.244 121.788 120.500 0.074 0.000 2.561 290 R HA 0.537 4.877 4.340 -0.000 0.000 0.297 290 R C -1.166 175.143 176.300 0.014 0.000 0.969 290 R CA -0.483 55.588 56.100 -0.047 0.000 0.879 290 R CB 2.295 32.565 30.300 -0.051 0.000 1.178 290 R HN 0.675 nan 8.270 nan 0.000 0.445 291 T N 3.799 118.309 114.554 -0.073 0.000 2.794 291 T HA 0.463 4.813 4.350 -0.000 0.000 0.280 291 T C 0.069 174.898 174.700 0.214 0.000 0.987 291 T CA -0.639 61.496 62.100 0.058 0.000 0.993 291 T CB 0.941 69.788 68.868 -0.034 0.000 0.939 291 T HN 0.229 nan 8.240 nan 0.000 0.449 292 I N 3.090 123.838 120.570 0.296 0.000 2.460 292 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 292 I C -0.477 175.867 176.117 0.378 0.000 0.989 292 I CA -1.128 60.369 61.300 0.328 0.000 1.173 292 I CB 1.164 39.298 38.000 0.222 0.000 1.338 292 I HN 0.583 nan 8.210 nan 0.000 0.456 293 F N 6.676 126.667 119.950 0.067 0.000 2.576 293 F HA 0.723 5.250 4.527 -0.000 0.000 0.313 293 F C -1.585 174.153 175.800 -0.103 0.000 1.078 293 F CA -1.003 56.891 58.000 -0.177 0.000 0.921 293 F CB 1.873 40.385 39.000 -0.813 0.000 1.232 293 F HN 0.276 nan 8.300 nan 0.000 0.459 294 L N 6.928 127.573 121.223 -0.964 0.000 2.470 294 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 294 L C -1.562 174.815 176.870 -0.821 0.000 0.964 294 L CA -0.177 54.303 54.840 -0.599 0.000 0.839 294 L CB 1.464 43.380 42.059 -0.239 0.000 1.276 294 L HN 0.846 nan 8.230 nan 0.000 0.403 295 N N 1.724 120.142 118.700 -0.470 0.000 3.308 295 N HA 0.290 5.030 4.740 -0.000 0.000 0.276 295 N C -1.754 173.687 175.510 -0.116 0.000 1.533 295 N CA -0.560 52.326 53.050 -0.274 0.000 0.878 295 N CB 1.379 39.751 38.487 -0.193 0.000 1.566 295 N HN 0.353 nan 8.380 nan 0.000 0.546 296 S N -0.631 115.031 115.700 -0.064 0.000 2.416 296 S HA 0.578 5.048 4.470 -0.000 0.000 0.287 296 S C -0.035 174.543 174.600 -0.035 0.000 1.139 296 S CA -0.363 57.810 58.200 -0.046 0.000 1.058 296 S CB -0.819 62.361 63.200 -0.033 0.000 0.967 296 S HN 0.758 nan 8.310 nan 0.000 0.495 297 A N 4.651 127.443 122.820 -0.046 0.000 3.048 297 A HA 0.517 4.837 4.320 -0.000 0.000 0.264 297 A C 0.441 177.994 177.584 -0.050 0.000 1.796 297 A CA -0.273 51.739 52.037 -0.042 0.000 1.445 297 A CB -0.670 18.281 19.000 -0.082 0.000 1.074 297 A HN 0.731 nan 8.150 nan 0.000 0.621 298 S N -0.216 115.449 115.700 -0.058 0.000 2.535 298 S HA 0.531 5.001 4.470 -0.000 0.000 0.272 298 S C 0.835 175.369 174.600 -0.109 0.000 1.149 298 S CA 0.192 58.349 58.200 -0.072 0.000 0.888 298 S CB 1.107 64.272 63.200 -0.058 0.000 1.110 298 S HN 0.838 nan 8.310 nan 0.000 0.463 299 G N 1.139 109.855 108.800 -0.140 0.000 2.813 299 G HA2 0.146 4.106 3.960 -0.000 0.000 0.209 299 G HA3 0.146 4.106 3.960 -0.000 0.000 0.209 299 G C 1.001 175.833 174.900 -0.113 0.000 1.150 299 G CA 1.122 46.113 45.100 -0.182 0.000 0.785 299 G HN 1.053 nan 8.290 nan 0.000 0.535 300 T N -4.585 109.921 114.554 -0.081 0.000 3.048 300 T HA 0.336 4.686 4.350 -0.000 0.000 0.254 300 T C 0.848 175.518 174.700 -0.051 0.000 0.942 300 T CA 0.561 62.626 62.100 -0.058 0.000 0.931 300 T CB 0.614 69.452 68.868 -0.049 0.000 1.220 300 T HN 0.098 nan 8.240 nan 0.000 0.503 301 S N 0.097 115.763 115.700 -0.055 0.000 2.532 301 S HA 0.541 5.011 4.470 -0.000 0.000 0.301 301 S C 0.490 175.061 174.600 -0.048 0.000 1.083 301 S CA -0.845 57.319 58.200 -0.059 0.000 1.025 301 S CB 1.541 64.699 63.200 -0.070 0.000 1.056 301 S HN 0.338 nan 8.310 nan 0.000 0.494 302 R N 1.806 122.280 120.500 -0.043 0.000 2.310 302 R HA 0.193 4.532 4.340 -0.000 0.000 0.202 302 R C 0.718 177.000 176.300 -0.029 0.000 0.933 302 R CA 0.336 56.425 56.100 -0.020 0.000 1.054 302 R CB 0.101 30.409 30.300 0.013 0.000 0.985 302 R HN 0.496 nan 8.270 nan 0.000 0.489 303 R N 0.421 120.890 120.500 -0.052 0.000 2.721 303 R HA 0.282 4.622 4.340 -0.000 0.000 0.296 303 R C -0.245 176.033 176.300 -0.037 0.000 1.174 303 R CA -0.195 55.877 56.100 -0.047 0.000 1.129 303 R CB 0.982 31.237 30.300 -0.076 0.000 1.316 303 R HN 0.027 nan 8.270 nan 0.000 0.571 307 V N 5.063 124.941 119.914 -0.061 0.000 2.481 307 V HA 0.732 4.852 4.120 -0.000 0.000 0.286 307 V C -0.538 175.575 176.094 0.032 0.000 1.042 307 V CA -0.103 62.200 62.300 0.006 0.000 0.928 307 V CB 1.237 33.107 31.823 0.078 0.000 0.986 307 V HN 0.807 nan 8.190 nan 0.000 0.462 308 R N 5.217 125.782 120.500 0.109 0.000 2.808 308 R HA 0.674 5.014 4.340 -0.000 0.000 0.272 308 R C -1.532 174.961 176.300 0.322 0.000 0.995 308 R CA -0.816 55.401 56.100 0.194 0.000 0.917 308 R CB 2.398 32.834 30.300 0.227 0.000 1.217 308 R HN 0.611 nan 8.270 nan 0.000 0.471 309 I N 0.259 120.986 120.570 0.262 0.000 2.474 309 I HA 0.331 4.500 4.170 -0.000 0.000 0.294 309 I C -0.364 175.650 176.117 -0.172 0.000 1.005 309 I CA -0.559 60.765 61.300 0.040 0.000 1.113 309 I CB 2.248 40.115 38.000 -0.222 0.000 1.289 309 I HN 0.409 nan 8.210 nan 0.000 0.436 310 S N 3.857 119.216 115.700 -0.569 0.000 2.473 310 S HA 0.479 4.949 4.470 -0.000 0.000 0.307 310 S C -0.235 173.979 174.600 -0.643 0.000 1.094 310 S CA -0.385 57.320 58.200 -0.825 0.000 1.070 310 S CB 0.673 62.946 63.200 -1.545 0.000 1.019 310 S HN 0.479 nan 8.310 nan 0.000 0.480 311 Y N 1.266 121.443 120.300 -0.204 0.000 2.458 311 Y HA 0.308 4.858 4.550 -0.000 0.000 0.256 311 Y C 0.470 176.295 175.900 -0.125 0.000 1.159 311 Y CA -0.659 57.369 58.100 -0.120 0.000 1.261 311 Y CB 0.177 38.596 38.460 -0.068 0.000 1.119 311 Y HN 0.477 nan 8.280 nan 0.000 0.524 312 D N 0.402 120.756 120.400 -0.075 0.000 2.389 312 D HA 0.145 4.785 4.640 -0.000 0.000 0.247 312 D C 1.219 177.465 176.300 -0.090 0.000 1.128 312 D CA 0.345 54.298 54.000 -0.078 0.000 0.884 312 D CB 1.692 42.421 40.800 -0.119 0.000 1.194 312 D HN 0.256 nan 8.370 nan 0.000 0.441 313 A N 2.765 125.557 122.820 -0.047 0.000 2.024 313 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 313 A C 1.204 178.754 177.584 -0.056 0.000 1.164 313 A CA 1.551 53.564 52.037 -0.040 0.000 0.643 313 A CB -0.119 18.869 19.000 -0.020 0.000 0.806 313 A HN 0.602 nan 8.150 nan 0.000 0.451 314 D N -2.481 117.881 120.400 -0.063 0.000 2.440 314 D HA 0.413 5.053 4.640 -0.000 0.000 0.216 314 D C 0.585 176.828 176.300 -0.096 0.000 1.150 314 D CA 0.397 54.369 54.000 -0.047 0.000 0.832 314 D CB -0.550 40.247 40.800 -0.005 0.000 0.992 314 D HN 0.871 nan 8.370 nan 0.000 0.502 315 A N 0.813 123.506 122.820 -0.213 0.000 2.748 315 A HA -0.360 3.960 4.320 -0.000 0.000 0.297 315 A C 1.509 178.990 177.584 -0.171 0.000 1.508 315 A CA 1.512 53.325 52.037 -0.374 0.000 0.799 315 A CB -2.526 16.112 19.000 -0.603 0.000 1.011 315 A HN 0.391 nan 8.150 nan 0.000 0.500 316 K N -0.120 120.229 120.400 -0.085 0.000 2.026 316 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 316 K C 0.551 177.159 176.600 0.013 0.000 1.048 316 K CA 1.792 58.083 56.287 0.007 0.000 0.929 316 K CB -0.021 32.479 32.500 0.000 0.000 0.713 316 K HN 0.562 nan 8.250 nan 0.000 0.439 317 K N 0.424 120.778 120.400 -0.078 0.000 2.397 317 K HA 0.225 4.545 4.320 -0.000 0.000 0.253 317 K C -1.121 175.390 176.600 -0.149 0.000 0.932 317 K CA -0.624 55.652 56.287 -0.018 0.000 0.795 317 K CB 1.579 34.085 32.500 0.010 0.000 1.159 317 K HN -0.077 nan 8.250 nan 0.000 0.424 318 F N 1.902 121.858 119.950 0.010 0.000 2.425 318 F HA 0.190 4.717 4.527 -0.000 0.000 0.331 318 F C 1.230 177.060 175.800 0.051 0.000 1.085 318 F CA -0.622 57.386 58.000 0.014 0.000 1.028 318 F CB 1.024 40.031 39.000 0.012 0.000 1.177 318 F HN 0.549 nan 8.300 nan 0.000 0.487 319 N N 1.203 120.041 118.700 0.230 0.000 2.294 319 N HA -0.087 4.653 4.740 -0.000 0.000 0.248 319 N C 0.794 176.431 175.510 0.212 0.000 1.300 319 N CA -0.264 52.910 53.050 0.207 0.000 0.925 319 N CB -0.202 38.404 38.487 0.198 0.000 1.188 319 N HN 0.728 nan 8.380 nan 0.000 0.512 320 Y N -0.152 120.198 120.300 0.083 0.000 2.165 320 Y HA -0.084 4.466 4.550 -0.000 0.000 0.286 320 Y C 1.623 177.546 175.900 0.038 0.000 1.155 320 Y CA 2.438 60.569 58.100 0.052 0.000 1.164 320 Y CB -0.720 37.749 38.460 0.016 0.000 0.978 320 Y HN 0.932 nan 8.280 nan 0.000 0.513 321 G N 0.318 109.219 108.800 0.167 0.000 2.498 321 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.251 321 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.251 321 G C -0.469 174.443 174.900 0.020 0.000 1.170 321 G CA 0.237 45.368 45.100 0.051 0.000 0.944 321 G HN 0.651 nan 8.290 nan 0.000 0.567 322 R N 0.063 120.489 120.500 -0.123 0.000 2.584 322 R HA 0.497 4.837 4.340 -0.000 0.000 0.276 322 R C -0.512 175.681 176.300 -0.178 0.000 1.046 322 R CA -0.820 55.150 56.100 -0.216 0.000 0.906 322 R CB 1.110 31.043 30.300 -0.613 0.000 1.215 322 R HN 0.548 nan 8.270 nan 0.000 0.449 323 K N 4.218 124.549 120.400 -0.114 0.000 2.379 323 K HA 0.108 4.428 4.320 -0.000 0.000 0.284 323 K C 0.989 177.602 176.600 0.022 0.000 1.044 323 K CA -0.078 56.176 56.287 -0.054 0.000 0.974 323 K CB 0.822 33.314 32.500 -0.014 0.000 0.962 323 K HN 0.545 nan 8.250 nan 0.000 0.474 324 L N 2.128 123.377 121.223 0.043 0.000 2.191 324 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 324 L C 2.096 179.006 176.870 0.067 0.000 1.103 324 L CA 1.068 55.960 54.840 0.087 0.000 0.769 324 L CB -0.321 41.741 42.059 0.004 0.000 0.908 324 L HN 0.686 nan 8.230 nan 0.000 0.438 325 E N 0.624 120.844 120.200 0.033 0.000 2.333 325 E HA -0.224 4.126 4.350 -0.000 0.000 0.198 325 E C 1.433 178.054 176.600 0.035 0.000 1.007 325 E CA 0.920 57.333 56.400 0.022 0.000 0.845 325 E CB -0.016 29.689 29.700 0.009 0.000 0.766 325 E HN 0.348 nan 8.360 nan 0.000 0.507 326 D N -0.323 120.111 120.400 0.058 0.000 2.263 326 D HA -0.095 4.544 4.640 -0.000 0.000 0.208 326 D C 0.170 176.523 176.300 0.088 0.000 0.971 326 D CA 1.344 55.378 54.000 0.057 0.000 0.867 326 D CB 0.051 40.841 40.800 -0.016 0.000 0.929 326 D HN 0.230 nan 8.370 nan 0.000 0.492 327 A N 0.358 123.229 122.820 0.086 0.000 3.214 327 A HA 0.182 4.502 4.320 -0.000 0.000 0.304 327 A C 0.220 177.794 177.584 -0.016 0.000 0.969 327 A CA -0.606 51.395 52.037 -0.058 0.000 0.986 327 A CB -0.022 18.734 19.000 -0.407 0.000 1.073 327 A HN -0.086 nan 8.150 nan 0.000 0.487 328 K N 0.718 121.125 120.400 0.012 0.000 2.489 328 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 328 K C -0.442 176.163 176.600 0.008 0.000 1.000 328 K CA 0.256 56.545 56.287 0.003 0.000 1.012 328 K CB 0.446 32.949 32.500 0.003 0.000 0.903 328 K HN 0.238 nan 8.250 nan 0.000 0.485 329 V N 3.979 123.889 119.914 -0.007 0.000 2.481 329 V HA 0.158 4.278 4.120 -0.000 0.000 0.286 329 V C -0.002 176.080 176.094 -0.020 0.000 1.042 329 V CA -0.521 61.780 62.300 0.002 0.000 0.928 329 V CB 1.331 33.154 31.823 0.001 0.000 0.986 329 V HN 0.950 nan 8.190 nan 0.000 0.462 330 S N 2.578 118.276 115.700 -0.004 0.000 2.549 330 S HA 0.743 5.213 4.470 -0.000 0.000 0.297 330 S C 0.791 175.389 174.600 -0.004 0.000 1.115 330 S CA 0.104 58.292 58.200 -0.020 0.000 1.059 330 S CB 1.595 64.793 63.200 -0.004 0.000 1.046 330 S HN 2.084 nan 8.310 nan 0.000 0.506 331 G N 0.663 109.454 108.800 -0.015 0.000 2.157 331 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.248 331 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.248 331 G C 0.431 175.392 174.900 0.102 0.000 0.979 331 G CA -0.083 45.051 45.100 0.057 0.000 0.650 331 G HN 1.794 nan 8.290 nan 0.000 0.529 332 A N -0.403 122.365 122.820 -0.086 0.000 2.610 332 A HA 0.771 5.091 4.320 -0.000 0.000 0.291 332 A C 1.764 178.864 177.584 -0.806 0.000 1.116 332 A CA 1.293 53.227 52.037 -0.171 0.000 0.963 332 A CB -0.118 18.868 19.000 -0.024 0.000 1.220 332 A HN 2.492 nan 8.150 nan 0.000 0.530 333 G N -0.175 107.947 108.800 -1.130 0.000 2.741 333 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.222 333 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.222 333 G C -0.557 173.993 174.900 -0.583 0.000 1.364 333 G CA -0.440 43.969 45.100 -1.151 0.000 0.866 333 G HN 0.639 nan 8.290 nan 0.000 0.555 334 H N 1.333 120.245 119.070 -0.264 0.000 2.782 334 H HA 0.321 4.877 4.556 -0.000 0.000 0.285 334 H C 0.825 176.078 175.328 -0.124 0.000 1.093 334 H CA 0.226 56.180 56.048 -0.157 0.000 1.410 334 H CB 0.821 30.495 29.762 -0.146 0.000 1.439 334 H HN 0.624 nan 8.280 nan 0.000 0.469 335 E N 2.421 122.608 120.200 -0.021 0.000 2.384 335 E HA 0.340 4.690 4.350 -0.000 0.000 0.266 335 E C -0.077 176.528 176.600 0.009 0.000 1.012 335 E CA -0.259 56.134 56.400 -0.012 0.000 0.901 335 E CB 0.559 30.245 29.700 -0.022 0.000 0.967 335 E HN 0.957 nan 8.360 nan 0.000 0.435 336 G N 1.608 110.420 108.800 0.020 0.000 2.326 336 G HA2 0.428 4.388 3.960 -0.000 0.000 0.299 336 G HA3 0.428 4.388 3.960 -0.000 0.000 0.299 336 G C -0.286 174.646 174.900 0.053 0.000 1.643 336 G CA -0.288 44.825 45.100 0.023 0.000 0.916 336 G HN 0.954 nan 8.290 nan 0.000 0.700 337 G N 0.297 109.144 108.800 0.078 0.000 2.366 337 G HA2 0.480 4.440 3.960 -0.000 0.000 0.190 337 G HA3 0.480 4.440 3.960 -0.000 0.000 0.190 337 G C -0.825 174.211 174.900 0.227 0.000 1.299 337 G CA -0.260 44.940 45.100 0.165 0.000 1.056 337 G HN 1.261 nan 8.290 nan 0.000 0.468 338 Y N 1.563 121.869 120.300 0.011 0.000 2.457 338 Y HA 0.529 5.079 4.550 -0.000 0.000 0.341 338 Y C 1.312 177.215 175.900 0.005 0.000 1.240 338 Y CA -0.098 58.007 58.100 0.008 0.000 1.437 338 Y CB 1.143 39.615 38.460 0.021 0.000 1.328 338 Y HN 0.949 nan 8.280 nan 0.000 0.588 339 S N -0.227 115.548 115.700 0.124 0.000 2.638 339 S HA 0.848 5.318 4.470 -0.000 0.000 0.274 339 S C -0.754 173.888 174.600 0.071 0.000 1.157 339 S CA -0.666 57.579 58.200 0.075 0.000 0.826 339 S CB 2.353 65.556 63.200 0.005 0.000 1.139 339 S HN 0.626 nan 8.310 nan 0.000 0.474 343 K N 2.269 122.693 120.400 0.041 0.000 2.227 343 K HA 0.576 4.896 4.320 -0.000 0.000 0.280 343 K C 0.472 177.034 176.600 -0.063 0.000 1.041 343 K CA -0.431 55.828 56.287 -0.047 0.000 0.905 343 K CB 0.886 33.239 32.500 -0.244 0.000 1.068 343 K HN 0.782 nan 8.250 nan 0.000 0.470 344 T N 0.706 115.233 114.554 -0.046 0.000 2.849 344 T HA 0.210 4.560 4.350 -0.000 0.000 0.284 344 T C 1.399 176.001 174.700 -0.163 0.000 1.004 344 T CA -0.385 61.698 62.100 -0.028 0.000 1.021 344 T CB 1.422 70.319 68.868 0.049 0.000 1.013 344 T HN 0.637 nan 8.240 nan 0.000 0.527 345 G N 0.596 109.327 108.800 -0.115 0.000 2.448 345 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 345 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 345 G C 0.917 175.756 174.900 -0.103 0.000 1.127 345 G CA 0.722 45.733 45.100 -0.149 0.000 0.766 345 G HN 0.955 nan 8.290 nan 0.000 0.552 346 D N -1.227 119.161 120.400 -0.020 0.000 2.561 346 D HA 0.031 4.671 4.640 -0.000 0.000 0.232 346 D C -0.270 176.140 176.300 0.183 0.000 1.198 346 D CA -1.192 52.869 54.000 0.101 0.000 0.826 346 D CB -0.928 39.887 40.800 0.025 0.000 0.992 346 D HN 0.427 nan 8.370 nan 0.000 0.490 347 Y N -0.318 119.977 120.300 -0.008 0.000 3.234 347 Y HA -0.289 4.261 4.550 -0.000 0.000 0.207 347 Y C 0.288 176.254 175.900 0.110 0.000 1.316 347 Y CA 0.454 58.583 58.100 0.049 0.000 1.309 347 Y CB -1.440 37.058 38.460 0.062 0.000 1.408 347 Y HN 0.100 nan 8.280 nan 0.000 0.544 348 K N 0.230 120.699 120.400 0.114 0.000 2.295 348 K HA 0.680 5.000 4.320 -0.000 0.000 0.239 348 K C -0.061 176.571 176.600 0.053 0.000 0.991 348 K CA -1.184 55.143 56.287 0.067 0.000 0.845 348 K CB 1.917 34.382 32.500 -0.059 0.000 1.197 348 K HN 0.092 nan 8.250 nan 0.000 0.441 349 I N 1.048 121.545 120.570 -0.122 0.000 2.371 349 I HA 0.179 4.349 4.170 -0.000 0.000 0.290 349 I C 0.774 176.517 176.117 -0.623 0.000 1.028 349 I CA 0.099 61.218 61.300 -0.302 0.000 1.345 349 I CB 1.154 38.894 38.000 -0.433 0.000 1.407 349 I HN 0.554 nan 8.210 nan 0.000 0.501 350 G N 5.010 113.591 108.800 -0.365 0.000 2.335 350 G HA2 0.725 4.685 3.960 -0.000 0.000 0.316 350 G HA3 0.725 4.685 3.960 -0.000 0.000 0.316 350 G C -0.968 173.705 174.900 -0.378 0.000 1.129 350 G CA -0.424 44.323 45.100 -0.589 0.000 0.899 350 G HN 0.761 nan 8.290 nan 0.000 0.448 351 A N 2.879 125.357 122.820 -0.570 0.000 2.374 351 A HA 0.751 5.071 4.320 -0.000 0.000 0.305 351 A C -0.508 177.092 177.584 0.027 0.000 1.053 351 A CA -0.576 51.384 52.037 -0.129 0.000 0.726 351 A CB 1.212 20.181 19.000 -0.051 0.000 1.229 351 A HN 0.670 nan 8.150 nan 0.000 0.431 352 L N 2.329 123.677 121.223 0.208 0.000 2.307 352 L HA 0.665 5.005 4.340 -0.000 0.000 0.282 352 L C -0.809 176.137 176.870 0.125 0.000 1.051 352 L CA -0.780 54.192 54.840 0.219 0.000 0.804 352 L CB 1.666 43.874 42.059 0.249 0.000 1.197 352 L HN 0.445 nan 8.230 nan 0.000 0.431 353 V N 2.329 122.303 119.914 0.100 0.000 2.623 353 V HA 0.247 4.367 4.120 -0.000 0.000 0.304 353 V C -0.177 175.965 176.094 0.080 0.000 1.054 353 V CA -0.934 61.413 62.300 0.077 0.000 0.882 353 V CB 1.928 33.778 31.823 0.045 0.000 1.002 353 V HN 0.697 nan 8.190 nan 0.000 0.424 354 E N 1.522 121.776 120.200 0.090 0.000 2.418 354 E HA 0.408 4.758 4.350 -0.000 0.000 0.261 354 E C -0.190 176.450 176.600 0.067 0.000 1.070 354 E CA 0.155 56.605 56.400 0.083 0.000 0.931 354 E CB 1.080 30.828 29.700 0.080 0.000 0.954 354 E HN 0.623 nan 8.360 nan 0.000 0.439 355 S N 0.881 116.624 115.700 0.071 0.000 2.569 355 S HA 0.295 4.765 4.470 -0.000 0.000 0.280 355 S C -1.844 172.799 174.600 0.073 0.000 1.111 355 S CA -0.822 57.397 58.200 0.031 0.000 0.887 355 S CB 1.617 64.795 63.200 -0.037 0.000 1.095 355 S HN 0.473 nan 8.310 nan 0.000 0.476 356 D N 1.842 122.277 120.400 0.059 0.000 2.686 356 D HA 0.366 5.006 4.640 -0.000 0.000 0.249 356 D C 0.056 176.485 176.300 0.214 0.000 1.260 356 D CA -0.548 53.569 54.000 0.194 0.000 0.910 356 D CB 0.635 41.568 40.800 0.222 0.000 1.323 356 D HN 0.397 nan 8.370 nan 0.000 0.561 357 F N 2.464 122.583 119.950 0.280 0.000 2.293 357 F HA 0.059 4.586 4.527 -0.000 0.000 0.300 357 F C 1.479 177.539 175.800 0.434 0.000 1.086 357 F CA 0.427 58.603 58.000 0.294 0.000 1.375 357 F CB -0.199 38.941 39.000 0.233 0.000 1.045 357 F HN 0.469 nan 8.300 nan 0.000 0.516 358 F N 1.295 121.445 119.950 0.334 0.000 3.057 358 F HA -0.348 4.179 4.527 -0.000 0.000 0.287 358 F C 1.391 177.308 175.800 0.194 0.000 0.834 358 F CA 0.454 58.577 58.000 0.205 0.000 1.147 358 F CB -1.652 37.428 39.000 0.133 0.000 1.245 358 F HN 0.272 nan 8.300 nan 0.000 0.509 359 N N 0.204 119.048 118.700 0.240 0.000 2.512 359 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 359 N C 1.111 176.629 175.510 0.014 0.000 1.073 359 N CA 1.357 54.505 53.050 0.164 0.000 0.911 359 N CB -0.072 38.560 38.487 0.241 0.000 0.964 359 N HN 0.603 nan 8.380 nan 0.000 0.447 360 D N -0.382 119.960 120.400 -0.096 0.000 2.571 360 D HA 0.247 4.887 4.640 -0.000 0.000 0.239 360 D C 1.017 177.108 176.300 -0.348 0.000 1.267 360 D CA 0.253 54.157 54.000 -0.160 0.000 0.823 360 D CB 0.203 40.936 40.800 -0.111 0.000 1.056 360 D HN 0.327 nan 8.370 nan 0.000 0.494 361 G N 0.667 109.043 108.800 -0.707 0.000 2.611 361 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.301 361 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.301 361 G C 1.220 175.532 174.900 -0.979 0.000 1.233 361 G CA 1.147 45.413 45.100 -1.390 0.000 0.993 361 G HN 0.557 nan 8.290 nan 0.000 0.553 362 T N 0.107 114.401 114.554 -0.432 0.000 3.160 362 T HA 0.449 4.799 4.350 -0.000 0.000 0.257 362 T C 1.475 176.115 174.700 -0.100 0.000 1.147 362 T CA 1.271 63.307 62.100 -0.106 0.000 1.064 362 T CB -0.278 68.595 68.868 0.008 0.000 0.949 362 T HN 1.776 nan 8.240 nan 0.000 0.526 363 G N 1.693 110.401 108.800 -0.153 0.000 2.606 363 G HA2 0.307 4.267 3.960 -0.000 0.000 0.252 363 G HA3 0.307 4.267 3.960 -0.000 0.000 0.252 363 G C 0.845 175.675 174.900 -0.117 0.000 1.206 363 G CA -0.449 44.581 45.100 -0.116 0.000 0.861 363 G HN 0.487 nan 8.290 nan 0.000 0.561 364 K N -0.479 119.844 120.400 -0.127 0.000 2.281 364 K HA -0.140 4.180 4.320 -0.000 0.000 0.203 364 K C 1.381 177.819 176.600 -0.270 0.000 1.046 364 K CA 1.632 57.805 56.287 -0.190 0.000 0.938 364 K CB -0.018 32.363 32.500 -0.198 0.000 0.737 364 K HN 0.353 nan 8.250 nan 0.000 0.458 365 N N 0.773 119.350 118.700 -0.206 0.000 2.336 365 N HA 0.032 4.772 4.740 -0.000 0.000 0.189 365 N C -0.820 174.626 175.510 -0.107 0.000 1.113 365 N CA -0.124 52.803 53.050 -0.205 0.000 0.858 365 N CB 0.443 38.846 38.487 -0.140 0.000 0.970 365 N HN 0.070 nan 8.380 nan 0.000 0.471 366 S N 1.094 116.772 115.700 -0.038 0.000 2.443 366 S HA 0.095 4.565 4.470 -0.000 0.000 0.284 366 S C -0.628 174.059 174.600 0.144 0.000 1.206 366 S CA -0.290 57.947 58.200 0.061 0.000 1.074 366 S CB -0.275 62.963 63.200 0.064 0.000 0.963 366 S HN 0.193 nan 8.310 nan 0.000 0.501 367 Y N 3.064 123.447 120.300 0.138 0.000 2.526 367 Y HA 0.186 4.736 4.550 -0.000 0.000 0.330 367 Y C 1.205 177.260 175.900 0.260 0.000 1.156 367 Y CA 0.025 58.104 58.100 -0.035 0.000 1.419 367 Y CB 0.502 38.782 38.460 -0.299 0.000 1.250 367 Y HN 0.325 nan 8.280 nan 0.000 0.540 368 R N 2.418 123.118 120.500 0.333 0.000 2.494 368 R HA 0.802 5.142 4.340 -0.000 0.000 0.305 368 R C -0.681 175.832 176.300 0.355 0.000 0.959 368 R CA -0.991 55.297 56.100 0.313 0.000 0.864 368 R CB 1.612 32.020 30.300 0.181 0.000 1.159 368 R HN 0.735 nan 8.270 nan 0.000 0.446 369 A N 3.025 126.057 122.820 0.354 0.000 2.387 369 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 369 A C -0.724 177.005 177.584 0.241 0.000 1.165 369 A CA -0.761 51.495 52.037 0.364 0.000 0.814 369 A CB 1.371 20.613 19.000 0.403 0.000 1.357 369 A HN 0.616 nan 8.150 nan 0.000 0.443 370 I N 1.204 121.915 120.570 0.235 0.000 2.499 370 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 370 I C -1.033 175.176 176.117 0.153 0.000 1.048 370 I CA -0.505 60.902 61.300 0.180 0.000 1.062 370 I CB 1.716 39.819 38.000 0.171 0.000 1.238 370 I HN 0.365 nan 8.210 nan 0.000 0.426 371 I N 5.221 125.850 120.570 0.099 0.000 2.440 371 I HA 0.193 4.363 4.170 -0.000 0.000 0.294 371 I C -0.373 175.779 176.117 0.058 0.000 0.995 371 I CA -0.491 60.837 61.300 0.047 0.000 1.306 371 I CB 1.415 39.420 38.000 0.009 0.000 1.407 371 I HN 0.675 nan 8.210 nan 0.000 0.501 372 W N 7.358 128.474 121.300 -0.307 0.000 2.478 372 W HA 0.495 5.155 4.660 -0.000 0.000 0.318 372 W C -1.131 175.146 176.519 -0.405 0.000 1.062 372 W CA -0.688 56.422 57.345 -0.393 0.000 1.210 372 W CB 1.497 30.572 29.460 -0.641 0.000 1.325 372 W HN 0.540 nan 8.180 nan 0.000 0.496 373 R N 4.512 124.487 120.500 -0.874 0.000 2.686 373 R HA 0.536 4.876 4.340 -0.000 0.000 0.286 373 R C -0.896 174.742 176.300 -1.104 0.000 0.969 373 R CA -1.084 54.564 56.100 -0.753 0.000 0.898 373 R CB 2.889 33.047 30.300 -0.237 0.000 1.183 373 R HN 0.488 nan 8.270 nan 0.000 0.456 374 R N 2.276 122.355 120.500 -0.702 0.000 2.561 374 R HA 0.515 4.855 4.340 -0.000 0.000 0.297 374 R C -1.336 174.856 176.300 -0.181 0.000 0.969 374 R CA -0.599 55.187 56.100 -0.523 0.000 0.879 374 R CB 1.395 31.595 30.300 -0.166 0.000 1.178 374 R HN 0.504 nan 8.270 nan 0.000 0.445 375 F N -0.163 119.741 119.950 -0.076 0.000 2.641 375 F HA 0.475 5.001 4.527 -0.000 0.000 0.308 375 F C -0.690 175.205 175.800 0.158 0.000 1.105 375 F CA -1.530 56.483 58.000 0.022 0.000 0.964 375 F CB 0.886 39.731 39.000 -0.258 0.000 1.294 375 F HN 0.363 nan 8.300 nan 0.000 0.442 376 N N 1.920 120.894 118.700 0.456 0.000 2.413 376 N HA 0.295 5.035 4.740 -0.000 0.000 0.266 376 N C 0.413 176.149 175.510 0.377 0.000 1.238 376 N CA -0.780 52.467 53.050 0.329 0.000 0.972 376 N CB 0.746 39.388 38.487 0.257 0.000 1.210 376 N HN 0.905 nan 8.380 nan 0.000 0.547 377 L N -0.656 120.693 121.223 0.211 0.000 2.083 377 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 377 L C 2.530 179.517 176.870 0.195 0.000 1.083 377 L CA 1.451 56.377 54.840 0.143 0.000 0.752 377 L CB -0.599 41.472 42.059 0.020 0.000 0.899 377 L HN 0.743 nan 8.230 nan 0.000 0.433 378 S N -0.501 115.325 115.700 0.210 0.000 2.374 378 S HA -0.294 4.176 4.470 -0.000 0.000 0.227 378 S C 1.772 176.499 174.600 0.212 0.000 1.037 378 S CA 1.670 59.984 58.200 0.189 0.000 1.024 378 S CB -0.491 62.825 63.200 0.195 0.000 0.861 378 S HN 0.559 nan 8.310 nan 0.000 0.456 379 W N 1.727 123.111 121.300 0.139 0.000 2.338 379 W HA -0.072 4.588 4.660 -0.000 0.000 0.304 379 W C 1.788 178.316 176.519 0.014 0.000 1.212 379 W CA 1.696 59.100 57.345 0.098 0.000 1.264 379 W CB -0.403 29.153 29.460 0.160 0.000 1.142 379 W HN 0.338 nan 8.180 nan 0.000 0.512 380 I N 0.040 120.677 120.570 0.112 0.000 2.202 380 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 380 I C 2.348 178.386 176.117 -0.132 0.000 1.091 380 I CA 1.353 62.585 61.300 -0.112 0.000 1.368 380 I CB -0.876 37.175 38.000 0.085 0.000 1.058 380 I HN -0.032 nan 8.210 nan 0.000 0.410 381 L N 0.440 121.656 121.223 -0.012 0.000 2.141 381 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 381 L C 1.773 178.620 176.870 -0.039 0.000 1.094 381 L CA 1.028 55.875 54.840 0.012 0.000 0.763 381 L CB -0.523 41.577 42.059 0.068 0.000 0.908 381 L HN 0.319 nan 8.230 nan 0.000 0.437 382 N N 0.325 118.980 118.700 -0.076 0.000 2.398 382 N HA 0.034 4.774 4.740 -0.000 0.000 0.188 382 N C 0.809 176.210 175.510 -0.181 0.000 1.122 382 N CA 0.272 53.266 53.050 -0.094 0.000 0.866 382 N CB 0.235 38.696 38.487 -0.043 0.000 0.970 382 N HN 0.221 nan 8.380 nan 0.000 0.462 383 G N 2.169 110.803 108.800 -0.276 0.000 2.606 383 G HA2 0.197 4.157 3.960 -0.000 0.000 0.252 383 G HA3 0.197 4.157 3.960 -0.000 0.000 0.252 383 G C -2.250 172.540 174.900 -0.184 0.000 1.206 383 G CA -0.614 44.301 45.100 -0.308 0.000 0.861 383 G HN 0.023 nan 8.290 nan 0.000 0.561 384 P HA 0.089 nan 4.420 nan 0.000 0.272 384 P C -0.267 176.860 177.300 -0.288 0.000 1.230 384 P CA -0.216 62.770 63.100 -0.191 0.000 0.788 384 P CB 0.658 32.248 31.700 -0.182 0.000 0.949 385 N N -2.013 116.509 118.700 -0.297 0.000 2.850 385 N HA -0.114 4.626 4.740 -0.000 0.000 0.249 385 N C -0.091 175.299 175.510 -0.199 0.000 1.060 385 N CA 0.833 53.650 53.050 -0.387 0.000 0.825 385 N CB -1.811 36.105 38.487 -0.951 0.000 1.132 385 N HN 0.518 nan 8.380 nan 0.000 0.564 386 N N 0.000 118.643 118.700 -0.095 0.000 1.763 386 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 386 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 386 N CB 0.000 38.504 38.487 0.028 0.000 1.341 386 N HN 0.000 nan 8.380 nan 0.000 0.667