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 1kbo_1_B DATA FIRST_RESID 1 DATA SEQUENCE VGRRALIVLA HSERTSFNYA MKEAAAAALK KKGWEVVESD LYAMNFNPII DATA SEQUENCE SRKDITGKLK DPANFQYPAE SVLAYKEGHL SPDIVAEQKK LEAADLVIFQ DATA SEQUENCE FPLQWFGVPA ILKGWFERVF IGEFAYTYAA MYDKGPFRSK KAVLSITTGG DATA SEQUENCE SGSMYSLQGI HGDMNVILWP IQSGILHFCG FQVLEPQLTY SIGHTPADAR DATA SEQUENCE IQILEGWKKR LENIWDETPL YFAPSSLFDL NFQAGFLMKK EVQDEEKNKK DATA SEQUENCE FGLSVGHHLG KSIPTDNQIK ARK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.302 176.094 -1.319 0.000 1.182 1 V CA 0.000 61.868 62.300 -0.719 0.000 1.235 1 V CB 0.000 31.524 31.823 -0.499 0.000 1.184 2 G N -0.504 107.181 108.800 -1.858 0.000 2.682 2 G HA2 0.690 4.650 3.960 -0.000 0.000 0.300 2 G HA3 0.690 4.650 3.960 -0.000 0.000 0.300 2 G C -0.459 173.507 174.900 -1.556 0.000 1.391 2 G CA -0.592 43.585 45.100 -1.537 0.000 0.990 2 G HN 0.731 nan 8.290 nan 0.000 0.501 3 R N 0.077 119.950 120.500 -1.045 0.000 2.316 3 R HA 0.155 4.495 4.340 -0.000 0.000 0.201 3 R C 0.338 176.378 176.300 -0.433 0.000 0.888 3 R CA 0.152 55.661 56.100 -0.985 0.000 1.041 3 R CB 0.693 30.665 30.300 -0.546 0.000 1.115 3 R HN 0.458 nan 8.270 nan 0.000 0.559 4 R N 0.544 120.951 120.500 -0.154 0.000 2.295 4 R HA 0.524 4.864 4.340 -0.000 0.000 0.324 4 R C -0.789 175.721 176.300 0.350 0.000 0.968 4 R CA -0.163 56.021 56.100 0.140 0.000 0.837 4 R CB 1.968 32.293 30.300 0.042 0.000 1.133 4 R HN -0.006 nan 8.270 nan 0.000 0.450 5 A N 3.116 126.163 122.820 0.379 0.000 2.342 5 A HA 0.636 4.956 4.320 -0.000 0.000 0.323 5 A C -1.435 176.178 177.584 0.049 0.000 1.125 5 A CA -0.694 51.460 52.037 0.194 0.000 0.785 5 A CB 1.136 20.095 19.000 -0.068 0.000 1.221 5 A HN 0.552 nan 8.150 nan 0.000 0.463 6 L N 3.164 124.386 121.223 -0.001 0.000 2.333 6 L HA 0.701 5.040 4.340 -0.000 0.000 0.280 6 L C -1.119 175.650 176.870 -0.169 0.000 1.004 6 L CA -0.268 54.536 54.840 -0.060 0.000 0.820 6 L CB 0.977 43.020 42.059 -0.025 0.000 1.247 6 L HN 0.580 nan 8.230 nan 0.000 0.416 7 I N 5.965 126.428 120.570 -0.177 0.000 2.362 7 I HA 0.356 4.526 4.170 -0.000 0.000 0.289 7 I C -0.719 175.241 176.117 -0.261 0.000 0.994 7 I CA -0.895 60.274 61.300 -0.219 0.000 1.158 7 I CB 1.820 39.725 38.000 -0.158 0.000 1.315 7 I HN 0.280 nan 8.210 nan 0.000 0.451 8 V N 7.334 127.018 119.914 -0.383 0.000 2.294 8 V HA 0.230 4.350 4.120 -0.000 0.000 0.272 8 V C -0.151 175.826 176.094 -0.195 0.000 1.027 8 V CA -0.554 61.495 62.300 -0.418 0.000 0.823 8 V CB 1.312 32.687 31.823 -0.746 0.000 1.030 8 V HN 0.417 nan 8.190 nan 0.000 0.457 9 L N 5.280 126.436 121.223 -0.113 0.000 2.275 9 L HA 0.787 5.127 4.340 -0.000 0.000 0.288 9 L C 0.480 177.401 176.870 0.084 0.000 1.046 9 L CA 0.029 54.883 54.840 0.023 0.000 0.805 9 L CB 1.220 43.310 42.059 0.052 0.000 1.193 9 L HN 0.615 nan 8.230 nan 0.000 0.426 10 A N 5.401 128.330 122.820 0.182 0.000 3.047 10 A HA 0.521 4.841 4.320 -0.000 0.000 0.337 10 A C -0.748 177.043 177.584 0.344 0.000 1.143 10 A CA -0.352 51.850 52.037 0.275 0.000 0.905 10 A CB -0.584 18.517 19.000 0.168 0.000 1.088 10 A HN 0.828 nan 8.150 nan 0.000 0.488 11 H N 0.145 119.294 119.070 0.131 0.000 3.046 11 H HA 0.371 4.927 4.556 -0.001 0.000 0.361 11 H C 0.433 175.476 175.328 -0.476 0.000 1.235 11 H CA 0.329 56.264 56.048 -0.187 0.000 1.146 11 H CB 2.420 32.157 29.762 -0.042 0.000 1.859 11 H HN 0.398 nan 8.280 nan 0.000 0.548 12 S N 1.519 116.828 115.700 -0.652 0.000 2.502 12 S HA 0.152 4.621 4.470 -0.000 0.000 0.215 12 S C -0.077 174.480 174.600 -0.073 0.000 1.009 12 S CA -0.296 57.633 58.200 -0.452 0.000 0.908 12 S CB 0.543 63.349 63.200 -0.657 0.000 0.801 12 S HN 0.425 nan 8.310 nan 0.000 0.505 13 E N 1.558 121.875 120.200 0.194 0.000 2.216 13 E HA 0.435 4.785 4.350 -0.000 0.000 0.279 13 E C 0.067 176.555 176.600 -0.186 0.000 0.997 13 E CA -0.473 55.933 56.400 0.010 0.000 0.817 13 E CB 1.183 30.936 29.700 0.089 0.000 1.096 13 E HN 0.062 nan 8.360 nan 0.000 0.393 14 R N 0.321 120.615 120.500 -0.343 0.000 2.236 14 R HA -0.014 4.326 4.340 -0.000 0.000 0.208 14 R C 1.740 177.885 176.300 -0.258 0.000 1.036 14 R CA 0.963 56.646 56.100 -0.695 0.000 1.001 14 R CB -0.515 29.393 30.300 -0.653 0.000 0.896 14 R HN 0.588 nan 8.270 nan 0.000 0.464 15 T N -2.414 112.056 114.554 -0.139 0.000 3.100 15 T HA 0.088 4.438 4.350 -0.000 0.000 0.253 15 T C 0.953 175.632 174.700 -0.036 0.000 1.118 15 T CA 0.127 62.196 62.100 -0.051 0.000 1.058 15 T CB -0.168 68.679 68.868 -0.035 0.000 0.953 15 T HN 0.143 nan 8.240 nan 0.000 0.515 16 S N 0.426 116.056 115.700 -0.116 0.000 2.608 16 S HA 0.359 4.829 4.470 -0.000 0.000 0.261 16 S C 0.537 175.106 174.600 -0.052 0.000 1.314 16 S CA -0.812 57.276 58.200 -0.187 0.000 0.992 16 S CB 0.282 63.017 63.200 -0.775 0.000 0.935 16 S HN 0.169 nan 8.310 nan 0.000 0.564 17 F N 1.078 120.923 119.950 -0.175 0.000 2.710 17 F HA 0.200 4.727 4.527 -0.000 0.000 0.298 17 F C 1.939 177.656 175.800 -0.138 0.000 1.137 17 F CA 0.524 58.452 58.000 -0.120 0.000 1.444 17 F CB -0.335 38.599 39.000 -0.111 0.000 1.111 17 F HN 0.586 nan 8.300 nan 0.000 0.580 18 N N -0.821 117.789 118.700 -0.151 0.000 2.250 18 N HA -0.199 4.541 4.740 -0.000 0.000 0.181 18 N C 1.684 177.107 175.510 -0.145 0.000 1.017 18 N CA 1.020 53.967 53.050 -0.171 0.000 0.866 18 N CB -0.442 37.966 38.487 -0.132 0.000 0.985 18 N HN 0.373 nan 8.380 nan 0.000 0.429 19 Y N 1.824 121.966 120.300 -0.264 0.000 2.263 19 Y HA 0.024 4.573 4.550 -0.000 0.000 0.292 19 Y C 2.299 178.090 175.900 -0.183 0.000 1.130 19 Y CA 1.093 59.087 58.100 -0.177 0.000 1.179 19 Y CB -0.302 38.065 38.460 -0.156 0.000 0.998 19 Y HN 0.015 nan 8.280 nan 0.000 0.532 20 A N 0.133 122.853 122.820 -0.167 0.000 1.933 20 A HA -0.181 4.138 4.320 -0.000 0.000 0.218 20 A C 2.205 179.562 177.584 -0.379 0.000 1.175 20 A CA 1.849 53.719 52.037 -0.278 0.000 0.628 20 A CB -0.615 18.196 19.000 -0.314 0.000 0.814 20 A HN 0.465 nan 8.150 nan 0.000 0.444 21 M N -0.618 118.716 119.600 -0.443 0.000 2.175 21 M HA -0.085 4.395 4.480 -0.000 0.000 0.264 21 M C 2.167 178.422 176.300 -0.076 0.000 1.063 21 M CA 1.382 56.518 55.300 -0.273 0.000 1.119 21 M CB -0.758 31.638 32.600 -0.340 0.000 1.377 21 M HN 0.434 nan 8.290 nan 0.000 0.415 22 K N 0.815 121.106 120.400 -0.182 0.000 2.026 22 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 22 K C 1.674 178.113 176.600 -0.267 0.000 1.048 22 K CA 1.341 57.510 56.287 -0.196 0.000 0.929 22 K CB -0.045 32.299 32.500 -0.260 0.000 0.713 22 K HN 0.250 nan 8.250 nan 0.000 0.439 23 E N 0.509 120.481 120.200 -0.380 0.000 2.051 23 E HA -0.148 4.202 4.350 -0.000 0.000 0.192 23 E C 2.021 178.485 176.600 -0.227 0.000 0.991 23 E CA 1.138 57.341 56.400 -0.329 0.000 0.799 23 E CB -0.331 29.153 29.700 -0.360 0.000 0.748 23 E HN 0.393 nan 8.360 nan 0.000 0.449 24 A N 1.661 124.362 122.820 -0.199 0.000 1.917 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 24 A C 2.433 179.869 177.584 -0.245 0.000 1.182 24 A CA 2.433 54.370 52.037 -0.167 0.000 0.633 24 A CB -0.634 18.309 19.000 -0.096 0.000 0.819 24 A HN 0.286 nan 8.150 nan 0.000 0.448 25 A N -0.511 122.136 122.820 -0.289 0.000 1.930 25 A HA 0.243 4.563 4.320 -0.000 0.000 0.217 25 A C 2.485 179.853 177.584 -0.361 0.000 1.175 25 A CA 1.889 53.648 52.037 -0.463 0.000 0.627 25 A CB -0.910 17.843 19.000 -0.411 0.000 0.815 25 A HN 1.028 nan 8.150 nan 0.000 0.443 26 A N 0.064 122.727 122.820 -0.260 0.000 1.873 26 A HA 0.191 4.510 4.320 -0.000 0.000 0.215 26 A C 2.517 179.993 177.584 -0.180 0.000 1.186 26 A CA 2.070 53.981 52.037 -0.208 0.000 0.616 26 A CB -1.138 17.759 19.000 -0.171 0.000 0.823 26 A HN 0.985 nan 8.150 nan 0.000 0.442 27 A N 0.094 122.812 122.820 -0.170 0.000 1.834 27 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 27 A C 2.592 180.092 177.584 -0.141 0.000 1.203 27 A CA 2.828 54.787 52.037 -0.131 0.000 0.621 27 A CB -1.470 17.459 19.000 -0.120 0.000 0.841 27 A HN 1.275 nan 8.150 nan 0.000 0.446 28 A N -0.875 121.833 122.820 -0.186 0.000 1.881 28 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 28 A C 2.129 179.594 177.584 -0.198 0.000 1.215 28 A CA 2.210 54.128 52.037 -0.199 0.000 0.648 28 A CB -0.871 17.957 19.000 -0.287 0.000 0.832 28 A HN 0.490 nan 8.150 nan 0.000 0.455 29 L N -0.519 120.528 121.223 -0.293 0.000 2.046 29 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 29 L C 2.481 179.310 176.870 -0.068 0.000 1.077 29 L CA 2.241 56.876 54.840 -0.343 0.000 0.747 29 L CB -0.506 41.214 42.059 -0.565 0.000 0.896 29 L HN 0.376 nan 8.230 nan 0.000 0.432 30 K N -0.438 119.928 120.400 -0.057 0.000 2.057 30 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 30 K C 1.964 178.583 176.600 0.031 0.000 1.049 30 K CA 1.495 57.792 56.287 0.016 0.000 0.931 30 K CB -0.152 32.335 32.500 -0.021 0.000 0.714 30 K HN 0.281 nan 8.250 nan 0.000 0.440 31 K N 0.640 121.038 120.400 -0.003 0.000 2.280 31 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 31 K C 1.405 178.028 176.600 0.038 0.000 1.047 31 K CA 0.855 57.145 56.287 0.004 0.000 0.942 31 K CB 0.110 32.598 32.500 -0.019 0.000 0.739 31 K HN -0.044 nan 8.250 nan 0.000 0.457 32 K N -0.298 120.156 120.400 0.091 0.000 2.444 32 K HA 0.080 4.400 4.320 -0.000 0.000 0.193 32 K C 0.945 177.654 176.600 0.181 0.000 1.024 32 K CA 0.681 57.068 56.287 0.167 0.000 1.077 32 K CB 0.845 33.505 32.500 0.267 0.000 0.833 32 K HN 0.393 nan 8.250 nan 0.000 0.517 33 G N 0.760 109.639 108.800 0.131 0.000 2.157 33 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.239 33 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.239 33 G C -0.426 174.478 174.900 0.006 0.000 0.982 33 G CA -0.296 44.822 45.100 0.029 0.000 0.650 33 G HN 0.161 nan 8.290 nan 0.000 0.527 34 W N 0.754 122.006 121.300 -0.079 0.000 2.283 34 W HA 0.621 5.281 4.660 -0.000 0.000 0.341 34 W C 0.670 177.145 176.519 -0.074 0.000 1.206 34 W CA -0.528 56.766 57.345 -0.086 0.000 1.294 34 W CB 0.688 30.093 29.460 -0.091 0.000 1.154 34 W HN 0.170 nan 8.180 nan 0.000 0.613 35 E N 1.628 121.943 120.200 0.191 0.000 2.109 35 E HA 0.429 4.779 4.350 -0.000 0.000 0.278 35 E C -1.453 175.224 176.600 0.127 0.000 0.954 35 E CA -0.344 56.115 56.400 0.099 0.000 0.779 35 E CB 0.907 30.632 29.700 0.042 0.000 1.093 35 E HN 0.253 nan 8.360 nan 0.000 0.401 36 V N 4.554 124.507 119.914 0.065 0.000 2.459 36 V HA 0.443 4.562 4.120 -0.000 0.000 0.295 36 V C -0.198 175.897 176.094 0.001 0.000 1.029 36 V CA -0.822 61.490 62.300 0.020 0.000 0.874 36 V CB 1.646 33.443 31.823 -0.043 0.000 0.985 36 V HN 0.498 nan 8.190 nan 0.000 0.438 37 V N 3.824 123.734 119.914 -0.005 0.000 2.735 37 V HA 0.545 4.665 4.120 -0.000 0.000 0.310 37 V C -0.332 175.742 176.094 -0.034 0.000 1.061 37 V CA -0.693 61.604 62.300 -0.005 0.000 0.913 37 V CB 2.251 34.085 31.823 0.019 0.000 1.005 37 V HN 1.004 nan 8.190 nan 0.000 0.428 38 E N 1.213 121.394 120.200 -0.031 0.000 2.249 38 E HA 0.720 5.069 4.350 -0.000 0.000 0.263 38 E C -0.958 175.614 176.600 -0.047 0.000 0.950 38 E CA -0.731 55.636 56.400 -0.055 0.000 0.827 38 E CB 1.905 31.580 29.700 -0.041 0.000 1.220 38 E HN 0.496 nan 8.360 nan 0.000 0.411 39 S N 1.267 116.912 115.700 -0.093 0.000 2.317 39 S HA 0.047 4.516 4.470 -0.000 0.000 0.144 39 S C -1.224 173.299 174.600 -0.128 0.000 1.660 39 S CA -0.575 57.555 58.200 -0.116 0.000 1.273 39 S CB 0.210 63.281 63.200 -0.215 0.000 1.330 39 S HN 0.471 nan 8.310 nan 0.000 0.395 40 D N 3.384 123.770 120.400 -0.023 0.000 2.545 40 D HA 0.116 4.756 4.640 -0.000 0.000 0.227 40 D C 1.464 177.805 176.300 0.069 0.000 1.150 40 D CA -0.168 53.861 54.000 0.048 0.000 1.046 40 D CB -0.102 40.764 40.800 0.110 0.000 1.098 40 D HN 0.442 nan 8.370 nan 0.000 0.502 41 L N 1.961 123.178 121.223 -0.010 0.000 2.058 41 L HA -0.341 3.999 4.340 -0.000 0.000 0.226 41 L C 1.856 178.793 176.870 0.111 0.000 1.089 41 L CA 1.699 56.531 54.840 -0.013 0.000 0.799 41 L CB -0.808 41.162 42.059 -0.148 0.000 0.900 41 L HN 0.422 nan 8.230 nan 0.000 0.442 42 Y N -0.534 119.806 120.300 0.066 0.000 2.181 42 Y HA -0.241 4.309 4.550 -0.000 0.000 0.288 42 Y C 2.623 178.568 175.900 0.075 0.000 1.146 42 Y CA 1.204 59.349 58.100 0.076 0.000 1.164 42 Y CB -0.466 38.026 38.460 0.054 0.000 0.982 42 Y HN 0.182 nan 8.280 nan 0.000 0.515 43 A N -0.288 122.670 122.820 0.230 0.000 2.019 43 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 43 A C 2.025 179.685 177.584 0.127 0.000 1.164 43 A CA 1.704 53.831 52.037 0.149 0.000 0.644 43 A CB -0.692 18.383 19.000 0.126 0.000 0.805 43 A HN 0.507 nan 8.150 nan 0.000 0.449 44 M N -1.371 118.314 119.600 0.142 0.000 2.556 44 M HA 0.087 4.567 4.480 -0.000 0.000 0.245 44 M C 0.658 177.048 176.300 0.148 0.000 1.128 44 M CA 0.204 55.594 55.300 0.150 0.000 1.069 44 M CB 0.055 32.772 32.600 0.195 0.000 1.469 44 M HN 0.409 nan 8.290 nan 0.000 0.494 45 N N 1.306 120.087 118.700 0.135 0.000 2.740 45 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 45 N C -0.772 174.793 175.510 0.092 0.000 1.062 45 N CA 0.257 53.360 53.050 0.089 0.000 0.704 45 N CB -1.308 37.216 38.487 0.061 0.000 0.968 45 N HN 0.328 nan 8.380 nan 0.000 0.547 46 F N 1.753 121.696 119.950 -0.012 0.000 2.607 46 F HA 0.055 4.582 4.527 -0.000 0.000 0.374 46 F C 1.260 177.051 175.800 -0.015 0.000 1.104 46 F CA 0.144 58.150 58.000 0.010 0.000 1.296 46 F CB 0.267 39.292 39.000 0.041 0.000 1.085 46 F HN 0.264 nan 8.300 nan 0.000 0.584 47 N N 7.902 126.085 118.700 -0.861 0.000 2.401 47 N HA 0.182 4.921 4.740 -0.000 0.000 0.255 47 N C -1.991 173.084 175.510 -0.725 0.000 1.110 47 N CA -1.499 51.174 53.050 -0.628 0.000 0.949 47 N CB 0.968 39.157 38.487 -0.496 0.000 1.110 47 N HN 0.369 nan 8.380 nan 0.000 0.490 48 P HA 0.125 nan 4.420 nan 0.000 0.255 48 P C -0.037 177.234 177.300 -0.048 0.000 1.248 48 P CA 0.292 63.381 63.100 -0.019 0.000 0.807 48 P CB 0.458 32.189 31.700 0.052 0.000 1.150 49 I N 1.176 121.679 120.570 -0.112 0.000 2.321 49 I HA 0.245 4.414 4.170 -0.000 0.000 0.291 49 I C 0.845 176.892 176.117 -0.116 0.000 0.998 49 I CA -1.025 60.218 61.300 -0.096 0.000 1.227 49 I CB 1.680 39.630 38.000 -0.083 0.000 1.368 49 I HN -0.261 nan 8.210 nan 0.000 0.466 50 I N 6.971 127.445 120.570 -0.160 0.000 2.471 50 I HA 0.001 4.171 4.170 -0.000 0.000 0.294 50 I C 0.621 176.595 176.117 -0.239 0.000 1.123 50 I CA 0.655 61.770 61.300 -0.309 0.000 1.336 50 I CB -0.008 37.657 38.000 -0.558 0.000 1.430 50 I HN 0.713 nan 8.210 nan 0.000 0.533 51 S N 6.663 122.326 115.700 -0.062 0.000 2.806 51 S HA 0.467 4.936 4.470 -0.000 0.000 0.306 51 S C 0.773 175.471 174.600 0.163 0.000 1.167 51 S CA -1.031 57.191 58.200 0.036 0.000 0.847 51 S CB 1.529 64.713 63.200 -0.026 0.000 1.216 51 S HN 0.683 nan 8.310 nan 0.000 0.532 52 R N 0.291 120.753 120.500 -0.064 0.000 2.323 52 R HA 0.194 4.533 4.340 -0.000 0.000 0.198 52 R C 0.591 176.847 176.300 -0.074 0.000 0.988 52 R CA 0.307 56.258 56.100 -0.247 0.000 1.041 52 R CB -0.433 29.399 30.300 -0.780 0.000 0.926 52 R HN 0.494 nan 8.270 nan 0.000 0.476 53 K N 0.831 121.219 120.400 -0.020 0.000 2.444 53 K HA 0.015 4.335 4.320 -0.000 0.000 0.193 53 K C 0.153 176.776 176.600 0.038 0.000 1.024 53 K CA 0.356 56.638 56.287 -0.009 0.000 1.077 53 K CB 0.366 32.850 32.500 -0.028 0.000 0.833 53 K HN 0.210 nan 8.250 nan 0.000 0.517 54 D N 0.675 121.139 120.400 0.107 0.000 2.347 54 D HA 0.052 4.692 4.640 -0.000 0.000 0.213 54 D C 0.444 176.821 176.300 0.128 0.000 0.985 54 D CA 0.607 54.692 54.000 0.141 0.000 0.879 54 D CB 0.458 41.427 40.800 0.281 0.000 0.919 54 D HN 0.169 nan 8.370 nan 0.000 0.526 55 I N 0.802 121.451 120.570 0.133 0.000 2.382 55 I HA 0.073 4.243 4.170 -0.000 0.000 0.285 55 I C 1.112 177.315 176.117 0.143 0.000 1.007 55 I CA -0.179 61.217 61.300 0.160 0.000 1.142 55 I CB 2.073 40.194 38.000 0.201 0.000 1.289 55 I HN -0.310 nan 8.210 nan 0.000 0.453 56 T N 4.076 118.732 114.554 0.170 0.000 2.896 56 T HA 0.013 4.363 4.350 -0.000 0.000 0.263 56 T C 1.112 175.819 174.700 0.012 0.000 1.050 56 T CA 0.969 63.127 62.100 0.097 0.000 1.140 56 T CB 0.108 69.037 68.868 0.101 0.000 0.877 56 T HN 0.759 nan 8.240 nan 0.000 0.457 57 G N 0.717 109.463 108.800 -0.089 0.000 2.525 57 G HA2 0.417 4.377 3.960 -0.000 0.000 0.287 57 G HA3 0.417 4.377 3.960 -0.000 0.000 0.287 57 G C -0.698 173.997 174.900 -0.343 0.000 1.350 57 G CA -0.741 44.032 45.100 -0.545 0.000 1.039 57 G HN 0.242 nan 8.290 nan 0.000 0.513 58 K N 0.222 120.427 120.400 -0.324 0.000 2.383 58 K HA 0.173 4.493 4.320 -0.000 0.000 0.286 58 K C 0.199 176.760 176.600 -0.065 0.000 1.051 58 K CA 0.047 56.249 56.287 -0.142 0.000 0.974 58 K CB 0.624 33.060 32.500 -0.106 0.000 0.968 58 K HN 0.208 nan 8.250 nan 0.000 0.475 59 L N 2.862 124.095 121.223 0.017 0.000 2.473 59 L HA 0.042 4.382 4.340 -0.000 0.000 0.268 59 L C 1.758 178.673 176.870 0.075 0.000 1.215 59 L CA 0.038 54.937 54.840 0.098 0.000 0.823 59 L CB 0.271 42.422 42.059 0.154 0.000 1.099 59 L HN 0.666 nan 8.230 nan 0.000 0.483 60 K N 0.140 120.593 120.400 0.089 0.000 2.137 60 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 60 K C 0.298 176.933 176.600 0.058 0.000 1.052 60 K CA 0.950 57.273 56.287 0.060 0.000 0.961 60 K CB 0.355 32.886 32.500 0.051 0.000 0.741 60 K HN 0.587 nan 8.250 nan 0.000 0.452 61 D N -0.074 120.376 120.400 0.083 0.000 2.405 61 D HA 0.183 4.823 4.640 -0.000 0.000 0.264 61 D C -2.312 174.067 176.300 0.131 0.000 1.240 61 D CA -2.070 51.979 54.000 0.082 0.000 0.893 61 D CB 1.574 42.411 40.800 0.062 0.000 1.198 61 D HN -0.090 nan 8.370 nan 0.000 0.514 62 P HA -0.064 nan 4.420 nan 0.000 0.214 62 P C 1.100 178.458 177.300 0.096 0.000 1.163 62 P CA 1.141 64.301 63.100 0.100 0.000 0.883 62 P CB 0.324 32.052 31.700 0.047 0.000 0.788 63 A N -1.962 120.901 122.820 0.071 0.000 2.206 63 A HA -0.005 4.315 4.320 -0.000 0.000 0.211 63 A C 0.634 178.267 177.584 0.083 0.000 1.158 63 A CA 0.862 52.935 52.037 0.061 0.000 0.761 63 A CB -0.996 18.028 19.000 0.039 0.000 0.801 63 A HN 0.176 nan 8.150 nan 0.000 0.473 64 N N -0.895 117.871 118.700 0.110 0.000 2.675 64 N HA 0.343 5.083 4.740 -0.000 0.000 0.254 64 N C -1.351 174.259 175.510 0.166 0.000 1.224 64 N CA -0.340 52.778 53.050 0.113 0.000 0.777 64 N CB 0.651 39.177 38.487 0.065 0.000 1.256 64 N HN 0.203 nan 8.380 nan 0.000 0.531 65 F N 1.760 121.734 119.950 0.039 0.000 2.456 65 F HA 0.329 4.856 4.527 -0.000 0.000 0.358 65 F C -0.121 175.721 175.800 0.070 0.000 1.095 65 F CA 0.062 58.096 58.000 0.056 0.000 1.216 65 F CB 0.702 39.742 39.000 0.067 0.000 1.125 65 F HN 0.263 nan 8.300 nan 0.000 0.549 66 Q N 6.964 126.356 119.800 -0.680 0.000 2.394 66 Q HA 0.038 4.378 4.340 -0.000 0.000 0.261 66 Q C 0.138 175.648 176.000 -0.816 0.000 1.023 66 Q CA -0.444 55.055 55.803 -0.507 0.000 0.720 66 Q CB 1.227 29.827 28.738 -0.231 0.000 1.241 66 Q HN 0.923 nan 8.270 nan 0.000 0.483 67 Y N 5.693 125.507 120.300 -0.809 0.000 2.097 67 Y HA -0.161 4.389 4.550 -0.000 0.000 0.282 67 Y C -0.859 174.924 175.900 -0.194 0.000 1.152 67 Y CA 2.241 60.033 58.100 -0.513 0.000 1.136 67 Y CB -0.800 37.585 38.460 -0.125 0.000 0.975 67 Y HN 0.474 nan 8.280 nan 0.000 0.498 68 P HA -0.241 nan 4.420 nan 0.000 0.215 68 P C 1.385 178.632 177.300 -0.088 0.000 1.157 68 P CA 2.693 65.788 63.100 -0.009 0.000 0.874 68 P CB -0.313 31.459 31.700 0.121 0.000 0.790 69 A N -0.165 122.593 122.820 -0.103 0.000 1.873 69 A HA -0.184 4.136 4.320 -0.000 0.000 0.215 69 A C 2.176 179.700 177.584 -0.101 0.000 1.186 69 A CA 1.436 53.428 52.037 -0.074 0.000 0.616 69 A CB -1.062 17.904 19.000 -0.058 0.000 0.823 69 A HN 0.082 nan 8.150 nan 0.000 0.442 70 E N 0.517 120.614 120.200 -0.171 0.000 2.107 70 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 70 E C 2.454 178.988 176.600 -0.109 0.000 0.982 70 E CA 1.423 57.778 56.400 -0.076 0.000 0.809 70 E CB -0.468 29.248 29.700 0.026 0.000 0.756 70 E HN 0.761 nan 8.360 nan 0.000 0.459 71 S N 0.685 116.201 115.700 -0.307 0.000 2.368 71 S HA -0.093 4.377 4.470 -0.000 0.000 0.224 71 S C 2.293 176.807 174.600 -0.144 0.000 1.029 71 S CA 1.044 59.045 58.200 -0.331 0.000 0.988 71 S CB -0.625 62.148 63.200 -0.712 0.000 0.838 71 S HN 0.037 nan 8.310 nan 0.000 0.462 72 V N 1.468 121.314 119.914 -0.113 0.000 2.407 72 V HA -0.092 4.027 4.120 -0.000 0.000 0.248 72 V C 2.527 178.624 176.094 0.005 0.000 1.055 72 V CA 1.723 64.004 62.300 -0.032 0.000 1.049 72 V CB -0.782 31.012 31.823 -0.049 0.000 0.662 72 V HN 0.415 nan 8.190 nan 0.000 0.455 73 L N 0.319 121.522 121.223 -0.034 0.000 2.072 73 L HA 0.012 4.352 4.340 -0.000 0.000 0.205 73 L C 2.472 179.241 176.870 -0.167 0.000 1.079 73 L CA 2.151 56.969 54.840 -0.037 0.000 0.752 73 L CB -0.936 41.137 42.059 0.024 0.000 0.906 73 L HN 0.243 nan 8.230 nan 0.000 0.436 74 A N -1.528 121.152 122.820 -0.234 0.000 1.902 74 A HA -0.292 4.028 4.320 -0.000 0.000 0.217 74 A C 2.283 179.570 177.584 -0.495 0.000 1.181 74 A CA 1.835 53.455 52.037 -0.696 0.000 0.623 74 A CB -1.070 17.775 19.000 -0.258 0.000 0.818 74 A HN 0.575 nan 8.150 nan 0.000 0.443 75 Y N 0.746 120.866 120.300 -0.301 0.000 2.133 75 Y HA -0.131 4.418 4.550 -0.000 0.000 0.287 75 Y C 2.113 177.902 175.900 -0.184 0.000 1.134 75 Y CA 2.112 60.081 58.100 -0.217 0.000 1.133 75 Y CB -0.174 38.190 38.460 -0.160 0.000 0.987 75 Y HN 0.158 nan 8.280 nan 0.000 0.502 76 K N 0.307 120.528 120.400 -0.298 0.000 2.280 76 K HA -0.139 4.181 4.320 -0.000 0.000 0.202 76 K C 1.192 177.632 176.600 -0.266 0.000 1.047 76 K CA 1.598 57.697 56.287 -0.313 0.000 0.942 76 K CB -0.095 32.339 32.500 -0.109 0.000 0.739 76 K HN 0.606 nan 8.250 nan 0.000 0.457 77 E N -0.800 119.242 120.200 -0.263 0.000 2.498 77 E HA 0.089 4.438 4.350 -0.000 0.000 0.203 77 E C 0.530 177.055 176.600 -0.126 0.000 1.013 77 E CA 0.175 56.491 56.400 -0.139 0.000 0.927 77 E CB 0.874 30.593 29.700 0.031 0.000 1.012 77 E HN 0.366 nan 8.360 nan 0.000 0.482 78 G N 2.861 111.507 108.800 -0.257 0.000 2.136 78 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.242 78 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.242 78 G C 0.348 175.207 174.900 -0.068 0.000 0.989 78 G CA 0.503 45.506 45.100 -0.161 0.000 0.682 78 G HN 0.582 nan 8.290 nan 0.000 0.522 79 H N -1.224 117.823 119.070 -0.039 0.000 2.467 79 H HA 0.537 5.093 4.556 -0.000 0.000 0.275 79 H C 0.742 176.072 175.328 0.002 0.000 1.131 79 H CA -0.772 55.267 56.048 -0.015 0.000 0.989 79 H CB -0.062 29.694 29.762 -0.011 0.000 1.696 79 H HN 0.347 nan 8.280 nan 0.000 0.574 80 L N 1.324 122.518 121.223 -0.047 0.000 2.453 80 L HA 0.064 4.404 4.340 -0.000 0.000 0.261 80 L C 1.002 177.895 176.870 0.038 0.000 1.179 80 L CA -0.348 54.492 54.840 0.000 0.000 0.813 80 L CB 1.097 43.155 42.059 -0.003 0.000 1.110 80 L HN 0.224 nan 8.230 nan 0.000 0.466 81 S N 2.827 118.558 115.700 0.051 0.000 2.546 81 S HA 0.042 4.511 4.470 -0.000 0.000 0.290 81 S C -1.183 173.439 174.600 0.037 0.000 1.290 81 S CA -1.120 57.107 58.200 0.045 0.000 1.069 81 S CB 0.623 63.849 63.200 0.043 0.000 0.846 81 S HN 0.425 nan 8.310 nan 0.000 0.495 82 P HA -0.194 nan 4.420 nan 0.000 0.217 82 P C 0.960 178.293 177.300 0.054 0.000 1.151 82 P CA 1.512 64.634 63.100 0.038 0.000 0.849 82 P CB -0.126 31.594 31.700 0.033 0.000 0.787 83 D N -0.040 120.398 120.400 0.064 0.000 2.183 83 D HA -0.115 4.525 4.640 -0.000 0.000 0.203 83 D C 2.129 178.525 176.300 0.160 0.000 0.969 83 D CA 0.737 54.805 54.000 0.113 0.000 0.842 83 D CB -1.137 39.719 40.800 0.094 0.000 0.957 83 D HN 0.243 nan 8.370 nan 0.000 0.484 84 I N 0.581 121.216 120.570 0.108 0.000 2.353 84 I HA -0.189 3.981 4.170 -0.000 0.000 0.248 84 I C 2.350 178.479 176.117 0.020 0.000 1.119 84 I CA 0.489 61.842 61.300 0.088 0.000 1.417 84 I CB 0.083 38.113 38.000 0.050 0.000 1.078 84 I HN -0.115 nan 8.210 nan 0.000 0.421 85 V N 0.989 120.911 119.914 0.013 0.000 2.759 85 V HA -0.223 3.896 4.120 -0.000 0.000 0.256 85 V C 2.549 178.656 176.094 0.023 0.000 1.080 85 V CA 1.684 63.976 62.300 -0.013 0.000 1.101 85 V CB -1.010 30.813 31.823 0.001 0.000 0.698 85 V HN 0.466 nan 8.190 nan 0.000 0.477 86 A N -0.485 122.375 122.820 0.068 0.000 1.930 86 A HA -0.077 4.242 4.320 -0.000 0.000 0.215 86 A C 2.233 179.891 177.584 0.124 0.000 1.176 86 A CA 0.992 53.086 52.037 0.093 0.000 0.632 86 A CB -0.252 18.814 19.000 0.110 0.000 0.819 86 A HN 0.450 nan 8.150 nan 0.000 0.445 87 E N 0.374 120.666 120.200 0.153 0.000 2.072 87 E HA -0.167 4.182 4.350 -0.000 0.000 0.190 87 E C 2.148 178.872 176.600 0.207 0.000 0.982 87 E CA 1.177 57.708 56.400 0.219 0.000 0.803 87 E CB -0.455 29.392 29.700 0.246 0.000 0.755 87 E HN 0.760 nan 8.360 nan 0.000 0.453 88 Q N 0.541 120.389 119.800 0.081 0.000 2.170 88 Q HA -0.142 4.198 4.340 -0.000 0.000 0.203 88 Q C 2.154 178.278 176.000 0.207 0.000 0.976 88 Q CA 1.171 57.013 55.803 0.064 0.000 0.858 88 Q CB -0.140 28.251 28.738 -0.578 0.000 0.907 88 Q HN 0.105 nan 8.270 nan 0.000 0.433 89 K N 1.343 121.818 120.400 0.126 0.000 2.026 89 K HA -0.154 4.166 4.320 -0.000 0.000 0.208 89 K C 1.903 178.593 176.600 0.151 0.000 1.048 89 K CA 1.215 57.581 56.287 0.132 0.000 0.929 89 K CB 0.161 32.715 32.500 0.091 0.000 0.713 89 K HN 0.006 nan 8.250 nan 0.000 0.439 90 K N 0.388 120.882 120.400 0.157 0.000 2.063 90 K HA -0.148 4.171 4.320 -0.000 0.000 0.208 90 K C 2.144 178.842 176.600 0.162 0.000 1.048 90 K CA 1.448 57.824 56.287 0.148 0.000 0.928 90 K CB -0.155 32.440 32.500 0.159 0.000 0.713 90 K HN 0.140 nan 8.250 nan 0.000 0.442 91 L N 1.188 122.547 121.223 0.226 0.000 2.046 91 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 91 L C 2.246 179.168 176.870 0.087 0.000 1.077 91 L CA 1.340 56.284 54.840 0.173 0.000 0.747 91 L CB -0.252 41.953 42.059 0.243 0.000 0.896 91 L HN 0.230 nan 8.230 nan 0.000 0.432 92 E N -0.141 120.171 120.200 0.186 0.000 2.110 92 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 92 E C 2.052 178.709 176.600 0.095 0.000 0.988 92 E CA 1.163 57.658 56.400 0.159 0.000 0.804 92 E CB -0.164 29.676 29.700 0.233 0.000 0.745 92 E HN 0.509 nan 8.360 nan 0.000 0.458 93 A N 1.065 123.940 122.820 0.093 0.000 2.208 93 A HA 0.292 4.612 4.320 -0.000 0.000 0.209 93 A C 1.115 178.735 177.584 0.059 0.000 1.161 93 A CA 0.351 52.426 52.037 0.064 0.000 0.782 93 A CB 0.046 19.083 19.000 0.061 0.000 0.816 93 A HN 0.188 nan 8.150 nan 0.000 0.477 94 A N -0.338 122.527 122.820 0.075 0.000 2.327 94 A HA 0.493 4.813 4.320 -0.000 0.000 0.283 94 A C 0.366 178.025 177.584 0.125 0.000 1.127 94 A CA -0.238 51.860 52.037 0.102 0.000 0.810 94 A CB 0.427 19.495 19.000 0.113 0.000 1.066 94 A HN 0.269 nan 8.150 nan 0.000 0.492 95 D N 0.115 120.627 120.400 0.185 0.000 2.431 95 D HA 0.113 4.753 4.640 -0.000 0.000 0.235 95 D C -0.291 176.315 176.300 0.510 0.000 0.980 95 D CA 0.797 54.946 54.000 0.249 0.000 0.912 95 D CB 0.361 41.160 40.800 -0.001 0.000 1.056 95 D HN 0.358 nan 8.370 nan 0.000 0.494 96 L N 1.328 122.842 121.223 0.485 0.000 2.381 96 L HA 0.388 4.728 4.340 -0.000 0.000 0.274 96 L C -1.332 175.658 176.870 0.200 0.000 0.988 96 L CA -0.647 54.453 54.840 0.434 0.000 0.824 96 L CB 2.188 44.501 42.059 0.423 0.000 1.263 96 L HN -0.344 nan 8.230 nan 0.000 0.410 97 V N 6.592 126.582 119.914 0.128 0.000 2.378 97 V HA 0.481 4.601 4.120 -0.000 0.000 0.288 97 V C 0.047 175.969 176.094 -0.287 0.000 1.016 97 V CA -0.411 61.814 62.300 -0.126 0.000 0.840 97 V CB 1.422 33.173 31.823 -0.120 0.000 0.994 97 V HN 0.606 nan 8.190 nan 0.000 0.431 98 I N 4.962 125.328 120.570 -0.341 0.000 2.359 98 I HA 0.445 4.615 4.170 -0.000 0.000 0.294 98 I C -0.920 174.957 176.117 -0.400 0.000 0.987 98 I CA -0.206 60.964 61.300 -0.216 0.000 1.225 98 I CB 1.360 39.313 38.000 -0.078 0.000 1.366 98 I HN 0.431 nan 8.210 nan 0.000 0.466 99 F N 4.537 124.523 119.950 0.060 0.000 2.359 99 F HA 0.317 4.843 4.527 -0.001 0.000 0.369 99 F C 0.227 176.126 175.800 0.165 0.000 1.084 99 F CA -0.698 57.376 58.000 0.123 0.000 1.096 99 F CB 1.081 40.232 39.000 0.251 0.000 1.335 99 F HN 0.372 nan 8.300 nan 0.000 0.457 100 Q N 5.224 125.153 119.800 0.215 0.000 2.296 100 Q HA 0.627 4.966 4.340 -0.000 0.000 0.257 100 Q C -1.292 174.822 176.000 0.190 0.000 0.942 100 Q CA -0.273 55.563 55.803 0.055 0.000 0.939 100 Q CB 0.572 29.315 28.738 0.008 0.000 1.198 100 Q HN 0.478 nan 8.270 nan 0.000 0.429 101 F N 1.863 121.824 119.950 0.019 0.000 2.744 101 F HA 0.742 5.269 4.527 -0.000 0.000 0.311 101 F C -3.022 172.796 175.800 0.028 0.000 1.144 101 F CA -2.249 55.782 58.000 0.052 0.000 0.938 101 F CB 1.060 40.096 39.000 0.061 0.000 1.292 101 F HN 0.324 nan 8.300 nan 0.000 0.444 102 P HA 0.274 nan 4.420 nan 0.000 0.286 102 P C -1.036 176.396 177.300 0.221 0.000 1.261 102 P CA -0.253 62.922 63.100 0.125 0.000 0.821 102 P CB 2.252 34.056 31.700 0.172 0.000 1.013 103 L N 3.382 124.644 121.223 0.064 0.000 2.410 103 L HA 0.145 4.484 4.340 -0.000 0.000 0.273 103 L C 0.075 176.964 176.870 0.032 0.000 1.144 103 L CA 0.847 55.735 54.840 0.081 0.000 0.863 103 L CB -0.288 41.713 42.059 -0.096 0.000 1.140 103 L HN 0.323 nan 8.230 nan 0.000 0.463 104 Q N 4.869 124.722 119.800 0.088 0.000 2.290 104 Q HA 0.206 4.546 4.340 -0.000 0.000 0.269 104 Q C -1.277 174.833 176.000 0.183 0.000 1.016 104 Q CA -0.623 55.209 55.803 0.049 0.000 0.754 104 Q CB 1.062 29.879 28.738 0.131 0.000 1.247 104 Q HN 0.722 nan 8.270 nan 0.000 0.451 105 W N 3.187 124.588 121.300 0.169 0.000 6.562 105 W HA -0.273 4.387 4.660 -0.000 0.000 0.418 105 W C -0.590 176.206 176.519 0.460 0.000 1.645 105 W CA 0.084 57.620 57.345 0.318 0.000 1.086 105 W CB -1.759 27.815 29.460 0.190 0.000 2.865 105 W HN 0.857 nan 8.180 nan 0.000 1.517 106 F N -1.421 118.622 119.950 0.154 0.000 3.100 106 F HA -0.205 4.321 4.527 -0.000 0.000 0.284 106 F C 1.267 177.143 175.800 0.128 0.000 0.875 106 F CA 1.500 59.580 58.000 0.134 0.000 1.039 106 F CB -1.594 37.499 39.000 0.155 0.000 1.111 106 F HN 0.406 nan 8.300 nan 0.000 0.575 107 G N -1.710 107.245 108.800 0.258 0.000 2.634 107 G HA2 0.541 4.501 3.960 -0.000 0.000 0.309 107 G HA3 0.541 4.501 3.960 -0.000 0.000 0.309 107 G C -1.097 173.871 174.900 0.112 0.000 1.299 107 G CA -0.273 44.930 45.100 0.171 0.000 0.798 107 G HN 0.067 nan 8.290 nan 0.000 0.490 108 V N 1.943 121.825 119.914 -0.052 0.000 2.811 108 V HA 0.294 4.414 4.120 -0.000 0.000 0.302 108 V C -1.669 174.365 176.094 -0.100 0.000 1.063 108 V CA -0.623 61.493 62.300 -0.307 0.000 1.088 108 V CB 1.274 32.845 31.823 -0.420 0.000 0.982 108 V HN 0.509 nan 8.190 nan 0.000 0.485 109 P HA 0.106 nan 4.420 nan 0.000 0.268 109 P C 0.489 177.804 177.300 0.025 0.000 1.205 109 P CA 0.211 63.336 63.100 0.042 0.000 0.771 109 P CB 0.633 32.394 31.700 0.101 0.000 0.858 110 A N 3.855 126.712 122.820 0.062 0.000 1.927 110 A HA -0.249 4.071 4.320 -0.000 0.000 0.220 110 A C 2.014 179.616 177.584 0.030 0.000 1.185 110 A CA 1.915 53.979 52.037 0.044 0.000 0.639 110 A CB -1.595 17.433 19.000 0.047 0.000 0.820 110 A HN 0.700 nan 8.150 nan 0.000 0.451 111 I N -1.060 119.509 120.570 -0.002 0.000 2.226 111 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 111 I C 2.299 178.440 176.117 0.040 0.000 1.100 111 I CA 1.477 62.769 61.300 -0.013 0.000 1.374 111 I CB -0.054 37.810 38.000 -0.226 0.000 1.057 111 I HN 0.447 nan 8.210 nan 0.000 0.413 112 L N 0.580 121.775 121.223 -0.047 0.000 2.109 112 L HA -0.219 4.120 4.340 -0.000 0.000 0.207 112 L C 2.491 179.323 176.870 -0.062 0.000 1.086 112 L CA 1.370 56.110 54.840 -0.166 0.000 0.760 112 L CB -0.347 41.551 42.059 -0.268 0.000 0.910 112 L HN 0.223 nan 8.230 nan 0.000 0.437 113 K N 0.493 120.928 120.400 0.059 0.000 1.985 113 K HA -0.113 4.207 4.320 -0.000 0.000 0.210 113 K C 1.845 178.553 176.600 0.179 0.000 1.047 113 K CA 1.821 58.216 56.287 0.180 0.000 0.932 113 K CB -1.077 31.474 32.500 0.086 0.000 0.716 113 K HN 0.277 nan 8.250 nan 0.000 0.439 114 G N -0.630 108.254 108.800 0.140 0.000 2.501 114 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 114 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 114 G C 1.387 176.448 174.900 0.267 0.000 1.114 114 G CA 0.814 46.006 45.100 0.153 0.000 0.757 114 G HN 0.561 nan 8.290 nan 0.000 0.559 115 W N 0.399 121.731 121.300 0.054 0.000 2.409 115 W HA 0.148 4.808 4.660 -0.000 0.000 0.299 115 W C 1.960 178.372 176.519 -0.178 0.000 1.203 115 W CA 0.723 58.022 57.345 -0.077 0.000 1.298 115 W CB -0.145 28.996 29.460 -0.532 0.000 1.127 115 W HN 0.112 nan 8.180 nan 0.000 0.528 116 F N 1.385 121.329 119.950 -0.010 0.000 2.113 116 F HA -0.158 4.369 4.527 -0.001 0.000 0.297 116 F C 2.365 178.028 175.800 -0.229 0.000 1.103 116 F CA 2.141 59.897 58.000 -0.407 0.000 1.248 116 F CB -1.143 37.652 39.000 -0.341 0.000 0.999 116 F HN -0.052 nan 8.300 nan 0.000 0.475 117 E N -0.190 120.083 120.200 0.121 0.000 2.051 117 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 117 E C 2.354 179.037 176.600 0.138 0.000 0.991 117 E CA 1.110 57.575 56.400 0.108 0.000 0.799 117 E CB -0.246 29.480 29.700 0.044 0.000 0.748 117 E HN 0.388 nan 8.360 nan 0.000 0.449 118 R N 0.402 120.961 120.500 0.098 0.000 2.093 118 R HA -0.014 4.325 4.340 -0.000 0.000 0.224 118 R C 2.417 178.780 176.300 0.105 0.000 1.101 118 R CA 0.816 57.000 56.100 0.140 0.000 0.979 118 R CB -0.079 30.298 30.300 0.129 0.000 0.877 118 R HN 0.088 nan 8.270 nan 0.000 0.441 119 V N 0.236 120.112 119.914 -0.063 0.000 2.535 119 V HA -0.060 4.059 4.120 -0.000 0.000 0.246 119 V C 0.848 177.149 176.094 0.346 0.000 1.045 119 V CA 0.876 63.132 62.300 -0.072 0.000 1.058 119 V CB -0.287 31.176 31.823 -0.600 0.000 0.689 119 V HN 0.042 nan 8.190 nan 0.000 0.461 120 F N 1.748 121.755 119.950 0.095 0.000 2.659 120 F HA 0.377 4.904 4.527 -0.000 0.000 0.360 120 F C 0.525 176.510 175.800 0.308 0.000 1.218 120 F CA -1.196 56.986 58.000 0.302 0.000 1.317 120 F CB -1.253 37.940 39.000 0.323 0.000 1.697 120 F HN 0.030 nan 8.300 nan 0.000 0.637 121 I N 0.417 121.209 120.570 0.370 0.000 2.612 121 I HA 0.279 4.448 4.170 -0.000 0.000 0.295 121 I C 1.266 177.339 176.117 -0.073 0.000 1.011 121 I CA -0.754 60.645 61.300 0.164 0.000 1.326 121 I CB 0.750 38.727 38.000 -0.038 0.000 1.427 121 I HN 0.372 nan 8.210 nan 0.000 0.537 122 G N 2.204 110.858 108.800 -0.242 0.000 2.414 122 G HA2 0.188 4.148 3.960 -0.000 0.000 0.236 122 G HA3 0.188 4.148 3.960 -0.000 0.000 0.236 122 G C 0.408 174.936 174.900 -0.619 0.000 1.293 122 G CA 0.319 44.849 45.100 -0.949 0.000 0.869 122 G HN 0.887 nan 8.290 nan 0.000 0.556 123 E N 0.403 120.178 120.200 -0.708 0.000 4.252 123 E HA -0.279 4.071 4.350 -0.000 0.000 0.153 123 E C 1.188 177.563 176.600 -0.375 0.000 0.999 123 E CA 1.772 57.949 56.400 -0.373 0.000 2.672 123 E CB -1.701 27.972 29.700 -0.045 0.000 1.576 123 E HN 0.509 nan 8.360 nan 0.000 0.598 124 F N 0.965 120.485 119.950 -0.716 0.000 2.022 124 F HA 0.206 4.733 4.527 -0.000 0.000 0.293 124 F C 2.114 177.539 175.800 -0.626 0.000 1.142 124 F CA 2.891 60.466 58.000 -0.708 0.000 1.177 124 F CB -0.849 37.510 39.000 -1.069 0.000 0.982 124 F HN 0.177 nan 8.300 nan 0.000 0.473 125 A N -1.596 120.773 122.820 -0.751 0.000 2.021 125 A HA 0.142 4.461 4.320 -0.000 0.000 0.216 125 A C -0.372 176.762 177.584 -0.751 0.000 1.163 125 A CA 1.192 52.653 52.037 -0.960 0.000 0.676 125 A CB -0.901 17.877 19.000 -0.369 0.000 0.818 125 A HN 0.693 nan 8.150 nan 0.000 0.453 126 Y N -4.467 115.453 120.300 -0.633 0.000 2.656 126 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 126 Y C -0.990 174.574 175.900 -0.560 0.000 1.179 126 Y CA -1.191 56.529 58.100 -0.634 0.000 1.050 126 Y CB 0.511 38.680 38.460 -0.485 0.000 1.308 126 Y HN -0.209 nan 8.280 nan 0.000 0.456 127 T N 2.301 116.521 114.554 -0.555 0.000 3.071 127 T HA 0.228 4.578 4.350 -0.000 0.000 0.311 127 T C -0.430 174.082 174.700 -0.313 0.000 1.042 127 T CA -0.552 61.233 62.100 -0.525 0.000 1.028 127 T CB 0.503 69.154 68.868 -0.361 0.000 1.068 127 T HN 0.676 nan 8.240 nan 0.000 0.451 128 Y N 1.358 121.672 120.300 0.022 0.000 2.256 128 Y HA -0.057 4.492 4.550 -0.000 0.000 0.288 128 Y C 2.509 178.423 175.900 0.023 0.000 1.155 128 Y CA 1.170 59.306 58.100 0.060 0.000 1.203 128 Y CB -0.627 37.895 38.460 0.103 0.000 0.980 128 Y HN 0.792 nan 8.280 nan 0.000 0.530 129 A N -0.268 122.614 122.820 0.102 0.000 2.016 129 A HA 0.365 4.685 4.320 -0.000 0.000 0.217 129 A C 1.559 179.135 177.584 -0.013 0.000 1.162 129 A CA 0.905 52.977 52.037 0.058 0.000 0.662 129 A CB -0.536 18.482 19.000 0.030 0.000 0.812 129 A HN 0.240 nan 8.150 nan 0.000 0.450 130 A N 0.228 122.987 122.820 -0.102 0.000 3.064 130 A HA 0.662 4.982 4.320 -0.000 0.000 0.339 130 A C -0.082 177.328 177.584 -0.290 0.000 1.078 130 A CA -0.478 51.459 52.037 -0.166 0.000 0.869 130 A CB -0.318 18.562 19.000 -0.200 0.000 1.067 130 A HN 0.356 nan 8.150 nan 0.000 0.480 131 M N 0.815 120.269 119.600 -0.243 0.000 2.367 131 M HA 0.568 5.048 4.480 -0.000 0.000 0.339 131 M C 0.128 176.231 176.300 -0.329 0.000 1.177 131 M CA -0.350 54.656 55.300 -0.491 0.000 1.068 131 M CB 0.483 32.938 32.600 -0.241 0.000 1.602 131 M HN 0.616 nan 8.290 nan 0.000 0.457 132 Y N 0.062 119.986 120.300 -0.627 0.000 2.896 132 Y HA -0.445 4.104 4.550 -0.000 0.000 0.466 132 Y C 1.458 177.033 175.900 -0.542 0.000 1.197 132 Y CA 1.921 59.644 58.100 -0.629 0.000 2.513 132 Y CB -1.504 36.688 38.460 -0.446 0.000 1.232 132 Y HN 0.908 nan 8.280 nan 0.000 0.632 133 D N 0.094 120.371 120.400 -0.205 0.000 2.322 133 D HA -0.150 4.489 4.640 -0.000 0.000 0.210 133 D C 1.089 177.350 176.300 -0.065 0.000 0.983 133 D CA 2.258 56.230 54.000 -0.046 0.000 0.902 133 D CB -0.284 40.591 40.800 0.125 0.000 0.905 133 D HN 0.578 nan 8.370 nan 0.000 0.483 134 K N -0.140 120.192 120.400 -0.112 0.000 2.353 134 K HA 0.217 4.537 4.320 -0.000 0.000 0.195 134 K C 1.325 177.793 176.600 -0.221 0.000 1.031 134 K CA 0.097 56.311 56.287 -0.123 0.000 1.079 134 K CB 0.798 33.248 32.500 -0.084 0.000 0.857 134 K HN 0.187 nan 8.250 nan 0.000 0.535 135 G N 2.236 110.840 108.800 -0.327 0.000 2.771 135 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.242 135 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.242 135 G C -1.860 172.767 174.900 -0.456 0.000 1.233 135 G CA -0.872 43.948 45.100 -0.467 0.000 0.858 135 G HN -0.092 nan 8.290 nan 0.000 0.591 136 P HA -0.077 nan 4.420 nan 0.000 0.215 136 P C 0.783 177.753 177.300 -0.549 0.000 1.153 136 P CA 1.058 63.747 63.100 -0.685 0.000 0.853 136 P CB 0.036 31.099 31.700 -1.062 0.000 0.788 137 F N -0.883 118.776 119.950 -0.486 0.000 2.873 137 F HA 0.244 4.770 4.527 -0.000 0.000 0.289 137 F C 1.603 177.142 175.800 -0.435 0.000 1.206 137 F CA -0.417 57.235 58.000 -0.580 0.000 1.401 137 F CB -1.047 37.301 39.000 -1.086 0.000 0.996 137 F HN -0.182 nan 8.300 nan 0.000 0.511 138 R N -0.662 119.763 120.500 -0.125 0.000 2.120 138 R HA -0.081 4.259 4.340 -0.000 0.000 0.234 138 R C 1.615 177.931 176.300 0.027 0.000 1.123 138 R CA 1.364 57.437 56.100 -0.047 0.000 0.975 138 R CB -0.352 29.917 30.300 -0.051 0.000 0.866 138 R HN 0.138 nan 8.270 nan 0.000 0.446 139 S N 0.071 115.793 115.700 0.035 0.000 2.593 139 S HA 0.095 4.565 4.470 -0.000 0.000 0.217 139 S C 0.169 174.892 174.600 0.205 0.000 0.966 139 S CA 0.361 58.630 58.200 0.116 0.000 0.914 139 S CB 0.179 63.437 63.200 0.096 0.000 0.776 139 S HN 0.212 nan 8.310 nan 0.000 0.523 140 K N 1.078 121.556 120.400 0.131 0.000 2.258 140 K HA 0.553 4.873 4.320 -0.000 0.000 0.236 140 K C -0.692 176.146 176.600 0.396 0.000 1.008 140 K CA -0.755 55.685 56.287 0.255 0.000 0.869 140 K CB 1.402 33.914 32.500 0.019 0.000 1.171 140 K HN -0.067 nan 8.250 nan 0.000 0.447 141 K N 0.421 121.167 120.400 0.577 0.000 2.422 141 K HA 0.609 4.929 4.320 -0.000 0.000 0.251 141 K C -1.395 175.475 176.600 0.450 0.000 0.933 141 K CA -0.775 55.800 56.287 0.481 0.000 0.798 141 K CB 2.258 34.830 32.500 0.118 0.000 1.238 141 K HN 0.669 nan 8.250 nan 0.000 0.428 142 A N 1.711 124.655 122.820 0.206 0.000 2.413 142 A HA 0.839 5.159 4.320 -0.000 0.000 0.307 142 A C -1.154 176.484 177.584 0.090 0.000 1.087 142 A CA -0.695 51.305 52.037 -0.061 0.000 0.750 142 A CB 1.410 20.032 19.000 -0.630 0.000 1.296 142 A HN 0.356 nan 8.150 nan 0.000 0.423 143 V N 1.289 121.288 119.914 0.143 0.000 2.888 143 V HA 0.440 4.560 4.120 -0.000 0.000 0.309 143 V C -0.766 175.470 176.094 0.236 0.000 1.114 143 V CA -0.396 62.009 62.300 0.176 0.000 0.940 143 V CB 1.773 33.710 31.823 0.190 0.000 1.021 143 V HN 0.788 nan 8.190 nan 0.000 0.426 144 L N 2.484 123.807 121.223 0.167 0.000 2.295 144 L HA 0.655 4.994 4.340 -0.000 0.000 0.285 144 L C 0.186 176.987 176.870 -0.114 0.000 1.035 144 L CA -0.174 54.749 54.840 0.138 0.000 0.806 144 L CB 1.821 43.956 42.059 0.127 0.000 1.214 144 L HN 0.687 nan 8.230 nan 0.000 0.426 145 S N 4.780 120.326 115.700 -0.256 0.000 2.622 145 S HA 0.621 5.091 4.470 -0.000 0.000 0.283 145 S C -0.559 173.653 174.600 -0.647 0.000 1.197 145 S CA -0.518 57.379 58.200 -0.505 0.000 1.146 145 S CB -0.043 62.828 63.200 -0.548 0.000 1.007 145 S HN 0.424 nan 8.310 nan 0.000 0.478 146 I N 3.971 124.140 120.570 -0.668 0.000 2.460 146 I HA 0.456 4.625 4.170 -0.000 0.000 0.298 146 I C 0.549 176.371 176.117 -0.492 0.000 0.989 146 I CA -0.749 60.110 61.300 -0.734 0.000 1.173 146 I CB 2.210 39.790 38.000 -0.700 0.000 1.338 146 I HN 0.513 nan 8.210 nan 0.000 0.456 147 T N 0.716 115.054 114.554 -0.360 0.000 2.925 147 T HA 0.666 5.016 4.350 -0.000 0.000 0.285 147 T C -0.217 174.361 174.700 -0.203 0.000 1.021 147 T CA -0.609 61.355 62.100 -0.227 0.000 1.042 147 T CB 1.927 70.745 68.868 -0.083 0.000 1.037 147 T HN 0.550 nan 8.240 nan 0.000 0.481 148 T N 0.654 115.109 114.554 -0.165 0.000 2.901 148 T HA 0.645 4.995 4.350 -0.000 0.000 0.293 148 T C 1.268 175.961 174.700 -0.011 0.000 1.084 148 T CA -0.261 61.786 62.100 -0.088 0.000 1.008 148 T CB 1.667 70.503 68.868 -0.053 0.000 1.170 148 T HN 0.841 nan 8.240 nan 0.000 0.509 149 G N 0.386 109.198 108.800 0.020 0.000 2.486 149 G HA2 0.372 4.331 3.960 -0.000 0.000 0.210 149 G HA3 0.372 4.331 3.960 -0.000 0.000 0.210 149 G C 0.745 175.711 174.900 0.110 0.000 1.168 149 G CA 0.224 45.336 45.100 0.019 0.000 0.820 149 G HN 0.879 nan 8.290 nan 0.000 0.544 150 G N 0.613 109.535 108.800 0.203 0.000 2.448 150 G HA2 0.431 4.391 3.960 -0.000 0.000 0.285 150 G HA3 0.431 4.391 3.960 -0.000 0.000 0.285 150 G C 0.462 175.528 174.900 0.275 0.000 1.176 150 G CA 0.480 45.718 45.100 0.231 0.000 0.852 150 G HN 0.603 nan 8.290 nan 0.000 0.530 151 S N 0.416 116.178 115.700 0.104 0.000 2.572 151 S HA 0.238 4.708 4.470 -0.000 0.000 0.267 151 S C 1.741 176.202 174.600 -0.231 0.000 1.361 151 S CA 0.118 58.312 58.200 -0.010 0.000 1.009 151 S CB 1.231 64.386 63.200 -0.076 0.000 0.888 151 S HN 1.015 nan 8.310 nan 0.000 0.553 152 G N 0.668 109.072 108.800 -0.660 0.000 2.443 152 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.219 152 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.219 152 G C 1.627 176.240 174.900 -0.478 0.000 1.131 152 G CA 0.758 45.081 45.100 -1.296 0.000 0.775 152 G HN 0.996 nan 8.290 nan 0.000 0.547 153 S N 0.592 116.121 115.700 -0.285 0.000 2.382 153 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 153 S C 2.359 176.850 174.600 -0.182 0.000 1.027 153 S CA 1.389 59.481 58.200 -0.179 0.000 0.991 153 S CB -0.395 62.719 63.200 -0.144 0.000 0.823 153 S HN 0.345 nan 8.310 nan 0.000 0.469 154 M N -0.449 119.000 119.600 -0.251 0.000 2.358 154 M HA -0.001 4.479 4.480 -0.000 0.000 0.264 154 M C 0.877 176.931 176.300 -0.409 0.000 1.064 154 M CA 1.372 56.428 55.300 -0.407 0.000 1.093 154 M CB -0.400 31.844 32.600 -0.594 0.000 1.401 154 M HN 0.386 nan 8.290 nan 0.000 0.440 155 Y N -0.550 119.713 120.300 -0.060 0.000 2.507 155 Y HA 0.203 4.753 4.550 -0.000 0.000 0.254 155 Y C 1.392 177.300 175.900 0.013 0.000 1.171 155 Y CA -0.782 57.344 58.100 0.044 0.000 1.238 155 Y CB -0.041 38.477 38.460 0.098 0.000 1.148 155 Y HN 0.073 nan 8.280 nan 0.000 0.525 156 S N -0.605 115.127 115.700 0.053 0.000 2.645 156 S HA 0.159 4.629 4.470 -0.000 0.000 0.266 156 S C 1.224 175.854 174.600 0.049 0.000 1.258 156 S CA -0.619 57.604 58.200 0.039 0.000 0.990 156 S CB 0.788 63.978 63.200 -0.017 0.000 0.967 156 S HN 0.360 nan 8.310 nan 0.000 0.556 157 L N 0.564 121.817 121.223 0.050 0.000 2.270 157 L HA -0.187 4.153 4.340 -0.000 0.000 0.217 157 L C 2.136 179.020 176.870 0.024 0.000 1.107 157 L CA 1.301 56.169 54.840 0.046 0.000 0.772 157 L CB -0.824 41.260 42.059 0.042 0.000 0.902 157 L HN 0.781 nan 8.230 nan 0.000 0.439 158 Q N -0.381 119.421 119.800 0.004 0.000 2.171 158 Q HA 0.251 4.591 4.340 -0.000 0.000 0.218 158 Q C 0.651 176.628 176.000 -0.038 0.000 0.822 158 Q CA 0.195 55.989 55.803 -0.014 0.000 0.987 158 Q CB 0.556 29.283 28.738 -0.018 0.000 1.144 158 Q HN 0.256 nan 8.270 nan 0.000 0.494 159 G N 1.732 110.501 108.800 -0.051 0.000 2.476 159 G HA2 0.392 4.351 3.960 -0.000 0.000 0.286 159 G HA3 0.392 4.351 3.960 -0.000 0.000 0.286 159 G C 1.108 175.938 174.900 -0.116 0.000 1.177 159 G CA -0.662 44.370 45.100 -0.113 0.000 0.870 159 G HN 0.233 nan 8.290 nan 0.000 0.528 160 I N -0.811 119.651 120.570 -0.180 0.000 2.143 160 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 160 I C 2.027 178.127 176.117 -0.029 0.000 1.068 160 I CA 1.417 62.634 61.300 -0.139 0.000 1.326 160 I CB -0.596 37.272 38.000 -0.222 0.000 1.028 160 I HN 0.376 nan 8.210 nan 0.000 0.412 161 H N 1.848 120.859 119.070 -0.100 0.000 2.491 161 H HA 0.232 4.788 4.556 -0.000 0.000 0.290 161 H C 1.555 176.958 175.328 0.125 0.000 1.050 161 H CA 0.394 56.446 56.048 0.006 0.000 1.309 161 H CB -0.877 28.652 29.762 -0.388 0.000 1.392 161 H HN 0.630 nan 8.280 nan 0.000 0.554 162 G N 0.656 109.556 108.800 0.166 0.000 2.795 162 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.664 162 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.664 162 G C -0.780 174.261 174.900 0.234 0.000 1.381 162 G CA -0.265 44.933 45.100 0.164 0.000 0.853 162 G HN 0.378 nan 8.290 nan 0.000 0.545 163 D N -0.307 120.202 120.400 0.182 0.000 2.586 163 D HA 0.181 4.820 4.640 -0.000 0.000 0.234 163 D C 1.594 178.054 176.300 0.265 0.000 1.132 163 D CA 0.534 54.651 54.000 0.194 0.000 0.860 163 D CB 0.757 41.636 40.800 0.133 0.000 1.159 163 D HN 0.614 nan 8.370 nan 0.000 0.490 164 M N 4.112 123.880 119.600 0.280 0.000 2.319 164 M HA -0.063 4.417 4.480 -0.000 0.000 0.265 164 M C 1.215 177.626 176.300 0.186 0.000 1.068 164 M CA 1.271 56.715 55.300 0.241 0.000 1.118 164 M CB -0.186 32.530 32.600 0.193 0.000 1.395 164 M HN 0.361 nan 8.290 nan 0.000 0.435 165 N N -0.191 118.617 118.700 0.180 0.000 2.166 165 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 165 N C 1.677 177.325 175.510 0.230 0.000 1.019 165 N CA 1.769 54.930 53.050 0.185 0.000 0.856 165 N CB -0.280 38.301 38.487 0.156 0.000 0.993 165 N HN 0.322 nan 8.380 nan 0.000 0.426 166 V N 2.243 122.279 119.914 0.203 0.000 2.295 166 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 166 V C 2.356 178.611 176.094 0.269 0.000 1.049 166 V CA 1.238 63.661 62.300 0.205 0.000 1.024 166 V CB -0.390 31.525 31.823 0.152 0.000 0.648 166 V HN 0.227 nan 8.190 nan 0.000 0.447 167 I N -0.370 120.355 120.570 0.258 0.000 2.127 167 I HA -0.288 3.881 4.170 -0.000 0.000 0.241 167 I C 2.360 178.608 176.117 0.218 0.000 1.075 167 I CA 1.767 63.220 61.300 0.255 0.000 1.334 167 I CB -0.429 37.720 38.000 0.248 0.000 1.040 167 I HN 0.262 nan 8.210 nan 0.000 0.405 168 L N -0.322 121.021 121.223 0.200 0.000 2.083 168 L HA -0.239 4.101 4.340 -0.000 0.000 0.209 168 L C 2.512 179.504 176.870 0.204 0.000 1.083 168 L CA 1.241 56.185 54.840 0.173 0.000 0.752 168 L CB -0.743 41.408 42.059 0.154 0.000 0.899 168 L HN 0.538 nan 8.230 nan 0.000 0.433 169 W N 2.842 124.216 121.300 0.123 0.000 2.283 169 W HA -0.265 4.394 4.660 -0.001 0.000 0.335 169 W C -0.674 175.913 176.519 0.112 0.000 1.313 169 W CA 2.368 59.800 57.345 0.147 0.000 1.263 169 W CB -1.799 27.743 29.460 0.136 0.000 1.141 169 W HN 0.129 nan 8.180 nan 0.000 0.468 170 P HA -0.202 nan 4.420 nan 0.000 0.217 170 P C 1.629 178.784 177.300 -0.242 0.000 1.148 170 P CA 2.505 65.516 63.100 -0.149 0.000 0.828 170 P CB -0.334 31.388 31.700 0.038 0.000 0.783 171 I N -1.298 119.162 120.570 -0.183 0.000 2.385 171 I HA -0.149 4.021 4.170 -0.000 0.000 0.244 171 I C 2.431 178.396 176.117 -0.254 0.000 1.089 171 I CA 1.043 62.193 61.300 -0.251 0.000 1.410 171 I CB -0.776 37.124 38.000 -0.166 0.000 1.117 171 I HN -0.120 nan 8.210 nan 0.000 0.429 172 Q N -0.024 119.690 119.800 -0.142 0.000 2.167 172 Q HA -0.156 4.183 4.340 -0.000 0.000 0.202 172 Q C 2.256 178.145 176.000 -0.184 0.000 0.970 172 Q CA 1.737 57.511 55.803 -0.050 0.000 0.855 172 Q CB -0.071 28.755 28.738 0.147 0.000 0.911 172 Q HN 0.401 nan 8.270 nan 0.000 0.438 173 S N -0.532 114.894 115.700 -0.457 0.000 2.517 173 S HA 0.061 4.531 4.470 -0.000 0.000 0.228 173 S C 1.917 176.301 174.600 -0.360 0.000 1.060 173 S CA 0.628 58.425 58.200 -0.672 0.000 0.937 173 S CB -0.210 62.137 63.200 -1.422 0.000 0.840 173 S HN 0.436 nan 8.310 nan 0.000 0.546 174 G N 1.790 110.340 108.800 -0.418 0.000 2.440 174 G HA2 -0.083 3.876 3.960 -0.000 0.000 0.218 174 G HA3 -0.083 3.876 3.960 -0.000 0.000 0.218 174 G C 1.266 175.980 174.900 -0.310 0.000 1.154 174 G CA 1.220 46.130 45.100 -0.316 0.000 0.767 174 G HN 0.557 nan 8.290 nan 0.000 0.552 175 I N -0.504 119.894 120.570 -0.287 0.000 2.834 175 I HA 0.138 4.307 4.170 -0.000 0.000 0.239 175 I C 2.626 178.767 176.117 0.040 0.000 1.073 175 I CA 0.037 61.205 61.300 -0.220 0.000 1.459 175 I CB -0.492 37.154 38.000 -0.589 0.000 1.288 175 I HN 0.024 nan 8.210 nan 0.000 0.455 176 L N 0.484 121.695 121.223 -0.020 0.000 1.970 176 L HA -0.266 4.074 4.340 -0.000 0.000 0.212 176 L C 2.856 179.891 176.870 0.276 0.000 1.071 176 L CA 1.935 56.888 54.840 0.189 0.000 0.751 176 L CB -0.870 41.206 42.059 0.028 0.000 0.889 176 L HN 0.372 nan 8.230 nan 0.000 0.432 177 H N -0.692 118.322 119.070 -0.094 0.000 2.462 177 H HA -0.179 4.376 4.556 -0.000 0.000 0.292 177 H C 1.836 177.053 175.328 -0.185 0.000 1.049 177 H CA 0.987 56.924 56.048 -0.186 0.000 1.334 177 H CB -0.072 29.208 29.762 -0.803 0.000 1.404 177 H HN 0.246 nan 8.280 nan 0.000 0.544 178 F N 0.353 119.967 119.950 -0.560 0.000 2.126 178 F HA -0.205 4.322 4.527 -0.000 0.000 0.299 178 F C 1.966 177.360 175.800 -0.678 0.000 1.096 178 F CA 1.499 58.818 58.000 -1.135 0.000 1.255 178 F CB -0.780 37.696 39.000 -0.873 0.000 0.997 178 F HN 0.200 nan 8.300 nan 0.000 0.479 179 C N 0.949 120.055 119.300 -0.322 0.000 2.539 179 C HA 0.386 4.846 4.460 -0.000 0.000 0.271 179 C C 2.058 176.781 174.990 -0.444 0.000 1.412 179 C CA 0.779 59.563 59.018 -0.390 0.000 1.729 179 C CB -1.289 26.402 27.740 -0.083 0.000 1.739 179 C HN 0.933 nan 8.230 nan 0.000 0.570 180 G N -0.489 108.100 108.800 -0.352 0.000 2.307 180 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.210 180 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.210 180 G C 0.120 175.007 174.900 -0.022 0.000 1.005 180 G CA -0.488 44.452 45.100 -0.266 0.000 0.634 180 G HN 0.299 nan 8.290 nan 0.000 0.496 181 F N 2.252 122.271 119.950 0.115 0.000 2.637 181 F HA 0.299 4.826 4.527 -0.000 0.000 0.372 181 F C 1.323 177.288 175.800 0.274 0.000 1.107 181 F CA 1.017 59.148 58.000 0.218 0.000 1.325 181 F CB 0.453 39.609 39.000 0.261 0.000 1.016 181 F HN 0.195 nan 8.300 nan 0.000 0.593 182 Q N 2.007 122.123 119.800 0.527 0.000 2.303 182 Q HA 0.434 4.774 4.340 -0.000 0.000 0.257 182 Q C -1.162 175.054 176.000 0.360 0.000 0.941 182 Q CA -0.643 55.384 55.803 0.374 0.000 0.931 182 Q CB 1.555 30.418 28.738 0.208 0.000 1.215 182 Q HN 0.360 nan 8.270 nan 0.000 0.437 183 V N 5.383 125.520 119.914 0.370 0.000 2.350 183 V HA 0.304 4.423 4.120 -0.000 0.000 0.276 183 V C 0.121 176.327 176.094 0.187 0.000 1.028 183 V CA -0.561 61.917 62.300 0.297 0.000 0.860 183 V CB 0.491 32.562 31.823 0.414 0.000 0.990 183 V HN 0.657 nan 8.190 nan 0.000 0.453 184 L N 3.162 124.465 121.223 0.134 0.000 2.439 184 L HA 0.450 4.790 4.340 -0.000 0.000 0.259 184 L C 0.826 177.745 176.870 0.082 0.000 1.129 184 L CA -0.745 54.147 54.840 0.087 0.000 0.803 184 L CB 0.463 42.570 42.059 0.079 0.000 1.161 184 L HN 0.592 nan 8.230 nan 0.000 0.462 185 E N 2.035 122.269 120.200 0.058 0.000 2.534 185 E HA 0.008 4.358 4.350 -0.000 0.000 0.264 185 E C -2.221 174.402 176.600 0.039 0.000 0.981 185 E CA -1.260 55.166 56.400 0.043 0.000 0.948 185 E CB -0.290 29.431 29.700 0.034 0.000 0.934 185 E HN 0.324 nan 8.360 nan 0.000 0.459 186 P HA -0.013 nan 4.420 nan 0.000 0.275 186 P C -0.764 176.461 177.300 -0.125 0.000 1.227 186 P CA -0.222 62.847 63.100 -0.051 0.000 0.781 186 P CB 0.775 32.441 31.700 -0.056 0.000 0.906 187 Q N 2.861 122.515 119.800 -0.243 0.000 2.673 187 Q HA 0.280 4.620 4.340 -0.000 0.000 0.224 187 Q C -0.757 174.979 176.000 -0.439 0.000 1.226 187 Q CA -0.070 55.498 55.803 -0.391 0.000 1.019 187 Q CB -1.002 27.246 28.738 -0.817 0.000 1.312 187 Q HN 0.400 nan 8.270 nan 0.000 0.566 188 L N 2.859 123.865 121.223 -0.362 0.000 2.313 188 L HA 0.383 4.722 4.340 -0.000 0.000 0.282 188 L C 0.231 176.809 176.870 -0.486 0.000 1.092 188 L CA -0.432 54.110 54.840 -0.497 0.000 0.831 188 L CB 0.712 42.441 42.059 -0.551 0.000 1.159 188 L HN 0.509 nan 8.230 nan 0.000 0.442 189 T N -0.506 113.751 114.554 -0.495 0.000 3.060 189 T HA 0.393 4.743 4.350 -0.000 0.000 0.367 189 T C -0.303 174.224 174.700 -0.289 0.000 1.229 189 T CA -0.657 61.257 62.100 -0.311 0.000 1.104 189 T CB -0.120 68.636 68.868 -0.187 0.000 1.083 189 T HN 0.160 nan 8.240 nan 0.000 0.524 190 Y N 2.164 122.404 120.300 -0.099 0.000 2.426 190 Y HA 0.286 4.836 4.550 -0.000 0.000 0.344 190 Y C 1.597 177.463 175.900 -0.058 0.000 1.256 190 Y CA 0.064 58.127 58.100 -0.060 0.000 1.451 190 Y CB 0.447 38.903 38.460 -0.008 0.000 1.342 190 Y HN 0.931 nan 8.280 nan 0.000 0.600 191 S N 0.405 116.214 115.700 0.182 0.000 3.230 191 S HA -0.271 4.198 4.470 -0.000 0.000 0.309 191 S C 0.740 175.331 174.600 -0.016 0.000 0.859 191 S CA 0.499 58.758 58.200 0.099 0.000 1.323 191 S CB -1.637 61.677 63.200 0.190 0.000 0.875 191 S HN 0.674 nan 8.310 nan 0.000 0.469 192 I N 0.998 121.498 120.570 -0.117 0.000 3.176 192 I HA 0.180 4.349 4.170 -0.000 0.000 0.275 192 I C 1.859 177.829 176.117 -0.246 0.000 1.298 192 I CA 1.085 62.227 61.300 -0.263 0.000 1.445 192 I CB -0.675 37.099 38.000 -0.377 0.000 1.075 192 I HN 0.609 nan 8.210 nan 0.000 0.482 193 G N -1.354 107.319 108.800 -0.213 0.000 2.939 193 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.210 193 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.210 193 G C 0.953 175.641 174.900 -0.353 0.000 1.160 193 G CA 0.030 44.960 45.100 -0.283 0.000 0.770 193 G HN 0.475 nan 8.290 nan 0.000 0.543 194 H N 0.302 119.328 119.070 -0.073 0.000 2.492 194 H HA 0.263 4.819 4.556 -0.001 0.000 0.264 194 H C -0.330 174.958 175.328 -0.068 0.000 1.150 194 H CA -0.066 55.948 56.048 -0.057 0.000 0.962 194 H CB 0.488 30.226 29.762 -0.041 0.000 1.766 194 H HN 0.023 nan 8.280 nan 0.000 0.589 195 T N 2.406 116.951 114.554 -0.014 0.000 2.792 195 T HA 0.323 4.673 4.350 -0.000 0.000 0.280 195 T C -2.434 172.230 174.700 -0.059 0.000 0.990 195 T CA -1.427 60.641 62.100 -0.052 0.000 0.960 195 T CB 2.477 71.267 68.868 -0.130 0.000 0.939 195 T HN 0.003 nan 8.240 nan 0.000 0.439 196 P HA 0.179 nan 4.420 nan 0.000 0.268 196 P C 0.774 178.059 177.300 -0.025 0.000 1.208 196 P CA -0.192 62.895 63.100 -0.022 0.000 0.777 196 P CB 0.425 32.119 31.700 -0.011 0.000 0.875 197 A N 3.410 126.222 122.820 -0.012 0.000 1.881 197 A HA -0.287 4.032 4.320 -0.000 0.000 0.219 197 A C 1.821 179.412 177.584 0.011 0.000 1.215 197 A CA 2.482 54.519 52.037 0.000 0.000 0.648 197 A CB -1.507 17.497 19.000 0.007 0.000 0.832 197 A HN 0.727 nan 8.150 nan 0.000 0.455 198 D N -0.081 120.325 120.400 0.010 0.000 2.178 198 D HA 0.023 4.663 4.640 -0.000 0.000 0.202 198 D C 1.896 178.207 176.300 0.019 0.000 0.974 198 D CA 1.366 55.376 54.000 0.017 0.000 0.841 198 D CB -0.637 40.170 40.800 0.013 0.000 0.953 198 D HN 0.450 nan 8.370 nan 0.000 0.478 199 A N 1.461 124.284 122.820 0.004 0.000 1.877 199 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 199 A C 2.407 179.995 177.584 0.006 0.000 1.186 199 A CA 1.263 53.300 52.037 -0.000 0.000 0.620 199 A CB -0.547 18.442 19.000 -0.019 0.000 0.822 199 A HN 0.118 nan 8.150 nan 0.000 0.443 200 R N -0.482 120.009 120.500 -0.016 0.000 2.091 200 R HA -0.120 4.219 4.340 -0.000 0.000 0.238 200 R C 1.968 178.374 176.300 0.178 0.000 1.136 200 R CA 1.468 57.574 56.100 0.009 0.000 0.959 200 R CB -0.576 29.689 30.300 -0.058 0.000 0.856 200 R HN 0.446 nan 8.270 nan 0.000 0.437 201 I N 1.508 122.149 120.570 0.120 0.000 2.151 201 I HA -0.298 3.871 4.170 -0.000 0.000 0.243 201 I C 2.269 178.446 176.117 0.100 0.000 1.080 201 I CA 1.643 63.007 61.300 0.107 0.000 1.339 201 I CB -1.142 36.895 38.000 0.063 0.000 1.039 201 I HN 0.241 nan 8.210 nan 0.000 0.409 202 Q N -0.035 119.814 119.800 0.081 0.000 2.297 202 Q HA 0.005 4.345 4.340 -0.000 0.000 0.204 202 Q C 2.332 178.391 176.000 0.098 0.000 0.962 202 Q CA 0.902 56.748 55.803 0.072 0.000 0.879 202 Q CB -0.067 28.701 28.738 0.049 0.000 0.947 202 Q HN 0.563 nan 8.270 nan 0.000 0.462 203 I N 0.230 120.882 120.570 0.137 0.000 2.353 203 I HA -0.230 3.939 4.170 -0.000 0.000 0.248 203 I C 2.054 178.298 176.117 0.211 0.000 1.119 203 I CA 0.770 62.175 61.300 0.174 0.000 1.417 203 I CB -0.177 37.957 38.000 0.224 0.000 1.078 203 I HN 0.121 nan 8.210 nan 0.000 0.421 204 L N 0.132 121.485 121.223 0.216 0.000 2.093 204 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 204 L C 2.628 179.573 176.870 0.126 0.000 1.085 204 L CA 0.994 55.909 54.840 0.126 0.000 0.755 204 L CB -0.615 41.457 42.059 0.021 0.000 0.904 204 L HN 0.181 nan 8.230 nan 0.000 0.435 205 E N 0.519 120.776 120.200 0.095 0.000 2.058 205 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 205 E C 2.249 178.896 176.600 0.078 0.000 0.997 205 E CA 1.499 57.936 56.400 0.062 0.000 0.801 205 E CB -0.651 29.079 29.700 0.049 0.000 0.746 205 E HN 0.497 nan 8.360 nan 0.000 0.450 206 G N 0.234 109.100 108.800 0.110 0.000 2.448 206 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 206 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 206 G C 1.420 176.437 174.900 0.195 0.000 1.127 206 G CA 0.500 45.672 45.100 0.119 0.000 0.766 206 G HN 0.377 nan 8.290 nan 0.000 0.552 207 W N 1.288 122.567 121.300 -0.036 0.000 2.409 207 W HA -0.015 4.645 4.660 -0.000 0.000 0.299 207 W C 2.284 178.755 176.519 -0.079 0.000 1.203 207 W CA 0.926 58.233 57.345 -0.064 0.000 1.298 207 W CB 0.182 29.587 29.460 -0.091 0.000 1.127 207 W HN 0.177 nan 8.180 nan 0.000 0.528 208 K N 0.156 120.518 120.400 -0.063 0.000 2.097 208 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 208 K C 2.085 178.590 176.600 -0.158 0.000 1.050 208 K CA 0.882 57.033 56.287 -0.227 0.000 0.938 208 K CB -0.360 32.060 32.500 -0.134 0.000 0.718 208 K HN -0.152 nan 8.250 nan 0.000 0.442 209 K N 1.572 121.942 120.400 -0.050 0.000 2.097 209 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 209 K C 2.070 178.656 176.600 -0.023 0.000 1.049 209 K CA 1.157 57.430 56.287 -0.023 0.000 0.933 209 K CB -0.109 32.401 32.500 0.016 0.000 0.717 209 K HN 0.092 nan 8.250 nan 0.000 0.442 210 R N 0.531 121.031 120.500 0.001 0.000 2.066 210 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 210 R C 2.308 178.565 176.300 -0.071 0.000 1.131 210 R CA 1.050 57.164 56.100 0.023 0.000 0.955 210 R CB -0.280 30.113 30.300 0.155 0.000 0.851 210 R HN 0.118 nan 8.270 nan 0.000 0.432 211 L N 0.884 121.957 121.223 -0.249 0.000 2.353 211 L HA -0.117 4.222 4.340 -0.000 0.000 0.220 211 L C 2.020 178.770 176.870 -0.200 0.000 1.133 211 L CA 1.074 55.694 54.840 -0.366 0.000 0.798 211 L CB -0.319 41.327 42.059 -0.689 0.000 0.922 211 L HN 0.329 nan 8.230 nan 0.000 0.445 212 E N 0.258 120.393 120.200 -0.109 0.000 2.268 212 E HA -0.128 4.221 4.350 -0.000 0.000 0.195 212 E C 0.703 177.342 176.600 0.065 0.000 0.995 212 E CA 0.745 57.134 56.400 -0.019 0.000 0.836 212 E CB 0.109 29.802 29.700 -0.012 0.000 0.763 212 E HN 0.563 nan 8.360 nan 0.000 0.491 213 N N -0.042 118.697 118.700 0.064 0.000 2.240 213 N HA 0.035 4.775 4.740 -0.000 0.000 0.240 213 N C 1.074 176.669 175.510 0.142 0.000 1.277 213 N CA -0.006 53.117 53.050 0.122 0.000 0.873 213 N CB 0.648 39.188 38.487 0.088 0.000 1.222 213 N HN 0.048 nan 8.380 nan 0.000 0.507 214 I N 1.013 121.651 120.570 0.113 0.000 2.145 214 I HA -0.241 3.929 4.170 -0.000 0.000 0.244 214 I C 2.084 178.314 176.117 0.189 0.000 1.075 214 I CA 1.607 62.971 61.300 0.106 0.000 1.332 214 I CB -0.158 37.849 38.000 0.012 0.000 1.033 214 I HN 0.370 nan 8.210 nan 0.000 0.410 215 W N 1.364 122.775 121.300 0.184 0.000 2.341 215 W HA -0.231 4.428 4.660 -0.000 0.000 0.283 215 W C 0.961 177.567 176.519 0.145 0.000 1.215 215 W CA 1.813 59.291 57.345 0.220 0.000 1.211 215 W CB -0.176 29.462 29.460 0.297 0.000 1.131 215 W HN 0.317 nan 8.180 nan 0.000 0.552 216 D N 0.148 120.611 120.400 0.104 0.000 2.363 216 D HA 0.021 4.661 4.640 -0.000 0.000 0.214 216 D C -0.067 176.226 176.300 -0.012 0.000 1.093 216 D CA 0.232 54.246 54.000 0.023 0.000 0.837 216 D CB -0.016 40.854 40.800 0.118 0.000 0.948 216 D HN 0.285 nan 8.370 nan 0.000 0.507 217 E N 1.247 121.438 120.200 -0.016 0.000 2.373 217 E HA 0.086 4.436 4.350 -0.000 0.000 0.267 217 E C 0.457 177.040 176.600 -0.028 0.000 1.032 217 E CA 0.129 56.527 56.400 -0.003 0.000 0.889 217 E CB 0.961 30.673 29.700 0.019 0.000 0.984 217 E HN -0.148 nan 8.360 nan 0.000 0.425 218 T N 3.440 117.990 114.554 -0.007 0.000 2.901 218 T HA 0.157 4.507 4.350 -0.000 0.000 0.301 218 T C -2.076 172.625 174.700 0.001 0.000 1.012 218 T CA -1.632 60.465 62.100 -0.005 0.000 1.135 218 T CB 0.531 69.402 68.868 0.006 0.000 0.936 218 T HN 0.245 nan 8.240 nan 0.000 0.539 219 P HA 0.278 nan 4.420 nan 0.000 0.276 219 P C -0.043 177.258 177.300 0.001 0.000 1.252 219 P CA -0.643 62.470 63.100 0.022 0.000 0.802 219 P CB 0.708 32.439 31.700 0.052 0.000 1.035 220 L N 0.635 121.833 121.223 -0.042 0.000 2.482 220 L HA 0.087 4.427 4.340 -0.000 0.000 0.273 220 L C 0.824 177.514 176.870 -0.300 0.000 1.228 220 L CA -0.229 54.511 54.840 -0.167 0.000 0.827 220 L CB -0.350 41.552 42.059 -0.261 0.000 1.099 220 L HN 0.393 nan 8.230 nan 0.000 0.494 221 Y N 1.606 121.653 120.300 -0.422 0.000 2.308 221 Y HA 0.488 5.037 4.550 -0.000 0.000 0.329 221 Y C -0.906 174.659 175.900 -0.559 0.000 1.111 221 Y CA -0.506 57.387 58.100 -0.345 0.000 1.179 221 Y CB 0.679 39.055 38.460 -0.141 0.000 1.201 221 Y HN 0.185 nan 8.280 nan 0.000 0.483 222 F N 3.440 122.910 119.950 -0.799 0.000 2.578 222 F HA 0.645 5.172 4.527 -0.000 0.000 0.311 222 F C -0.059 175.254 175.800 -0.812 0.000 1.094 222 F CA -1.253 56.411 58.000 -0.560 0.000 0.923 222 F CB 1.351 40.024 39.000 -0.544 0.000 1.230 222 F HN 0.669 nan 8.300 nan 0.000 0.450 223 A N 3.748 126.451 122.820 -0.195 0.000 2.520 223 A HA 0.493 4.813 4.320 -0.000 0.000 0.245 223 A C -2.414 175.232 177.584 0.104 0.000 1.072 223 A CA -1.016 50.981 52.037 -0.068 0.000 0.761 223 A CB -0.630 18.405 19.000 0.059 0.000 1.004 223 A HN 0.449 nan 8.150 nan 0.000 0.499 224 P HA 0.057 nan 4.420 nan 0.000 0.268 224 P C 0.840 178.287 177.300 0.245 0.000 1.208 224 P CA 0.277 63.478 63.100 0.169 0.000 0.777 224 P CB 0.669 32.449 31.700 0.133 0.000 0.875 225 S N -0.705 115.130 115.700 0.225 0.000 2.607 225 S HA -0.071 4.398 4.470 -0.000 0.000 0.224 225 S C 1.344 176.108 174.600 0.274 0.000 0.969 225 S CA 0.711 59.081 58.200 0.283 0.000 0.927 225 S CB -1.000 62.285 63.200 0.142 0.000 0.772 225 S HN 0.471 nan 8.310 nan 0.000 0.533 226 S N 1.269 117.068 115.700 0.166 0.000 2.558 226 S HA 0.259 4.729 4.470 -0.000 0.000 0.217 226 S C 1.323 175.937 174.600 0.023 0.000 0.975 226 S CA -0.219 58.034 58.200 0.089 0.000 0.912 226 S CB -0.652 62.584 63.200 0.059 0.000 0.776 226 S HN 0.574 nan 8.310 nan 0.000 0.526 227 L N -0.162 121.031 121.223 -0.050 0.000 2.592 227 L HA 0.432 4.772 4.340 -0.000 0.000 0.227 227 L C -0.471 176.114 176.870 -0.476 0.000 1.127 227 L CA -0.006 54.657 54.840 -0.295 0.000 0.884 227 L CB -0.314 41.466 42.059 -0.465 0.000 1.065 227 L HN 0.227 nan 8.230 nan 0.000 0.457 228 F N -0.761 119.175 119.950 -0.023 0.000 2.522 228 F HA 0.317 4.844 4.527 -0.000 0.000 0.324 228 F C 0.376 176.155 175.800 -0.035 0.000 1.077 228 F CA -1.044 56.947 58.000 -0.016 0.000 0.944 228 F CB 1.239 40.248 39.000 0.014 0.000 1.175 228 F HN -0.175 nan 8.300 nan 0.000 0.468 229 D N 3.835 124.310 120.400 0.125 0.000 2.422 229 D HA 0.184 4.824 4.640 -0.000 0.000 0.227 229 D C 0.344 176.551 176.300 -0.155 0.000 1.190 229 D CA 0.098 54.087 54.000 -0.018 0.000 0.905 229 D CB 0.900 41.675 40.800 -0.043 0.000 1.034 229 D HN 0.439 nan 8.370 nan 0.000 0.507 230 L N 3.818 124.943 121.223 -0.164 0.000 2.858 230 L HA 0.030 4.369 4.340 -0.000 0.000 0.243 230 L C 0.787 177.150 176.870 -0.844 0.000 1.416 230 L CA -0.013 54.609 54.840 -0.364 0.000 1.182 230 L CB -1.076 40.962 42.059 -0.034 0.000 1.564 230 L HN 0.266 nan 8.230 nan 0.000 0.436 231 N N -1.887 116.087 118.700 -1.210 0.000 2.494 231 N HA 0.153 4.892 4.740 -0.000 0.000 0.270 231 N C 0.168 175.146 175.510 -0.888 0.000 1.285 231 N CA -0.747 51.714 53.050 -0.982 0.000 0.812 231 N CB 0.948 39.226 38.487 -0.350 0.000 1.557 231 N HN -0.203 nan 8.380 nan 0.000 0.487 232 F N 0.657 120.479 119.950 -0.214 0.000 2.161 232 F HA -0.111 4.416 4.527 -0.000 0.000 0.300 232 F C 2.776 178.582 175.800 0.010 0.000 1.089 232 F CA 1.346 59.389 58.000 0.073 0.000 1.282 232 F CB -0.319 38.761 39.000 0.133 0.000 1.010 232 F HN 0.575 nan 8.300 nan 0.000 0.485 233 Q N 0.333 120.219 119.800 0.145 0.000 2.170 233 Q HA -0.062 4.278 4.340 -0.000 0.000 0.203 233 Q C 1.960 177.982 176.000 0.038 0.000 0.976 233 Q CA 1.535 57.387 55.803 0.082 0.000 0.858 233 Q CB -0.328 28.438 28.738 0.047 0.000 0.907 233 Q HN 0.331 nan 8.270 nan 0.000 0.433 234 A N -1.352 121.452 122.820 -0.026 0.000 2.238 234 A HA 0.417 4.737 4.320 -0.000 0.000 0.210 234 A C 1.416 179.017 177.584 0.028 0.000 1.179 234 A CA 0.586 52.608 52.037 -0.024 0.000 0.827 234 A CB -0.412 18.538 19.000 -0.083 0.000 0.856 234 A HN 0.509 nan 8.150 nan 0.000 0.488 235 G N -1.191 107.654 108.800 0.074 0.000 2.198 235 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 235 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 235 G C 0.267 175.351 174.900 0.307 0.000 1.025 235 G CA -0.060 45.168 45.100 0.214 0.000 0.769 235 G HN 0.878 nan 8.290 nan 0.000 0.507 236 F N -2.480 117.493 119.950 0.039 0.000 2.829 236 F HA -0.201 4.326 4.527 -0.000 0.000 0.237 236 F C 1.133 177.012 175.800 0.133 0.000 1.017 236 F CA 1.217 59.241 58.000 0.041 0.000 0.882 236 F CB -1.389 37.593 39.000 -0.030 0.000 0.795 236 F HN 0.404 nan 8.300 nan 0.000 0.848 237 L N -0.096 121.293 121.223 0.277 0.000 2.304 237 L HA 0.567 4.907 4.340 -0.000 0.000 0.268 237 L C 0.549 177.618 176.870 0.332 0.000 1.010 237 L CA -1.361 53.666 54.840 0.311 0.000 0.813 237 L CB 1.456 43.623 42.059 0.179 0.000 1.315 237 L HN 0.229 nan 8.230 nan 0.000 0.445 238 M N 1.409 121.144 119.600 0.226 0.000 2.248 238 M HA 0.114 4.594 4.480 -0.000 0.000 0.345 238 M C -0.193 176.047 176.300 -0.101 0.000 1.243 238 M CA 0.157 55.360 55.300 -0.162 0.000 1.090 238 M CB 0.351 32.806 32.600 -0.243 0.000 1.683 238 M HN 0.349 nan 8.290 nan 0.000 0.450 239 K N 3.468 123.771 120.400 -0.161 0.000 2.414 239 K HA -0.040 4.280 4.320 -0.000 0.000 0.272 239 K C 0.894 177.450 176.600 -0.074 0.000 0.993 239 K CA -0.246 55.988 56.287 -0.089 0.000 0.964 239 K CB 0.503 32.947 32.500 -0.094 0.000 0.925 239 K HN 0.606 nan 8.250 nan 0.000 0.487 240 K N 3.095 123.470 120.400 -0.042 0.000 2.026 240 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 240 K C 1.147 177.727 176.600 -0.034 0.000 1.048 240 K CA 2.031 58.300 56.287 -0.030 0.000 0.929 240 K CB 0.076 32.566 32.500 -0.017 0.000 0.713 240 K HN 0.542 nan 8.250 nan 0.000 0.439 241 E N 0.587 120.766 120.200 -0.036 0.000 2.070 241 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 241 E C 2.062 178.637 176.600 -0.042 0.000 1.004 241 E CA 1.676 58.057 56.400 -0.032 0.000 0.805 241 E CB -0.365 29.317 29.700 -0.030 0.000 0.744 241 E HN 0.112 nan 8.360 nan 0.000 0.451 242 V N 1.115 120.990 119.914 -0.064 0.000 2.343 242 V HA -0.307 3.813 4.120 -0.000 0.000 0.247 242 V C 2.263 178.315 176.094 -0.070 0.000 1.051 242 V CA 2.093 64.343 62.300 -0.083 0.000 1.036 242 V CB -0.687 31.047 31.823 -0.149 0.000 0.654 242 V HN 0.268 nan 8.190 nan 0.000 0.451 243 Q N -0.388 119.373 119.800 -0.065 0.000 2.167 243 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 243 Q C 2.020 178.005 176.000 -0.024 0.000 0.970 243 Q CA 1.501 57.278 55.803 -0.043 0.000 0.855 243 Q CB -0.208 28.510 28.738 -0.033 0.000 0.911 243 Q HN 0.665 nan 8.270 nan 0.000 0.438 244 D N 0.806 121.192 120.400 -0.022 0.000 2.149 244 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 244 D C 1.533 177.826 176.300 -0.012 0.000 0.972 244 D CA 0.940 54.931 54.000 -0.014 0.000 0.835 244 D CB 0.008 40.801 40.800 -0.012 0.000 0.966 244 D HN 0.353 nan 8.370 nan 0.000 0.476 245 E N 0.691 120.881 120.200 -0.016 0.000 2.150 245 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 245 E C 1.754 178.350 176.600 -0.006 0.000 0.985 245 E CA 0.598 56.991 56.400 -0.012 0.000 0.814 245 E CB 0.100 29.791 29.700 -0.016 0.000 0.752 245 E HN 0.260 nan 8.360 nan 0.000 0.466 246 E N 0.835 121.030 120.200 -0.009 0.000 2.299 246 E HA -0.052 4.298 4.350 -0.000 0.000 0.193 246 E C 1.666 178.271 176.600 0.007 0.000 0.998 246 E CA 0.289 56.690 56.400 0.001 0.000 0.851 246 E CB 0.080 29.777 29.700 -0.005 0.000 0.795 246 E HN 0.196 nan 8.360 nan 0.000 0.492 247 K N 0.815 121.217 120.400 0.002 0.000 2.211 247 K HA -0.101 4.219 4.320 -0.000 0.000 0.204 247 K C 1.491 178.095 176.600 0.006 0.000 1.047 247 K CA 0.669 56.959 56.287 0.004 0.000 0.935 247 K CB 0.044 32.545 32.500 0.002 0.000 0.728 247 K HN -0.049 nan 8.250 nan 0.000 0.452 248 N N 1.070 119.775 118.700 0.007 0.000 2.268 248 N HA 0.021 4.761 4.740 -0.000 0.000 0.204 248 N C -0.756 174.763 175.510 0.016 0.000 1.124 248 N CA 0.285 53.340 53.050 0.008 0.000 0.838 248 N CB 0.484 38.975 38.487 0.006 0.000 0.994 248 N HN 0.114 nan 8.380 nan 0.000 0.489 249 K N 0.563 120.978 120.400 0.024 0.000 2.138 249 K HA 0.169 4.489 4.320 -0.000 0.000 0.263 249 K C 1.056 177.682 176.600 0.043 0.000 0.965 249 K CA -0.519 55.794 56.287 0.045 0.000 0.868 249 K CB 2.467 35.001 32.500 0.056 0.000 1.083 249 K HN -0.132 nan 8.250 nan 0.000 0.443 250 K N 2.150 122.586 120.400 0.059 0.000 1.984 250 K HA -0.006 4.313 4.320 -0.000 0.000 0.209 250 K C -0.068 176.492 176.600 -0.067 0.000 1.046 250 K CA 1.226 57.500 56.287 -0.022 0.000 0.934 250 K CB 0.032 32.510 32.500 -0.036 0.000 0.717 250 K HN 0.373 nan 8.250 nan 0.000 0.438 251 F N 0.816 120.771 119.950 0.007 0.000 2.410 251 F HA 0.228 4.755 4.527 -0.001 0.000 0.334 251 F C 1.391 177.208 175.800 0.028 0.000 1.134 251 F CA -0.198 57.812 58.000 0.016 0.000 1.227 251 F CB 0.833 39.836 39.000 0.004 0.000 1.194 251 F HN 0.164 nan 8.300 nan 0.000 0.571 252 G N 1.543 110.488 108.800 0.242 0.000 2.525 252 G HA2 0.251 4.211 3.960 -0.000 0.000 0.276 252 G HA3 0.251 4.211 3.960 -0.000 0.000 0.276 252 G C 0.679 175.695 174.900 0.194 0.000 1.388 252 G CA -0.506 44.702 45.100 0.181 0.000 1.050 252 G HN 0.660 nan 8.290 nan 0.000 0.520 253 L N -0.563 120.779 121.223 0.198 0.000 2.316 253 L HA 0.244 4.584 4.340 -0.000 0.000 0.207 253 L C 1.319 178.397 176.870 0.347 0.000 1.070 253 L CA 0.890 55.889 54.840 0.265 0.000 0.820 253 L CB -0.132 42.097 42.059 0.283 0.000 0.992 253 L HN 0.661 nan 8.230 nan 0.000 0.466 254 S N -3.082 112.772 115.700 0.256 0.000 2.724 254 S HA 0.268 4.738 4.470 -0.000 0.000 0.278 254 S C 0.396 174.960 174.600 -0.061 0.000 1.190 254 S CA -0.564 57.743 58.200 0.180 0.000 0.860 254 S CB 1.516 64.897 63.200 0.303 0.000 1.206 254 S HN -0.259 nan 8.310 nan 0.000 0.507 255 V N 1.291 121.029 119.914 -0.294 0.000 2.358 255 V HA 0.043 4.162 4.120 -0.000 0.000 0.246 255 V C 2.645 178.231 176.094 -0.848 0.000 1.047 255 V CA 2.556 64.571 62.300 -0.476 0.000 1.035 255 V CB -1.485 30.111 31.823 -0.379 0.000 0.658 255 V HN 1.028 nan 8.190 nan 0.000 0.452 256 G N -1.037 106.698 108.800 -1.774 0.000 2.408 256 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.215 256 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.215 256 G C 0.694 175.168 174.900 -0.710 0.000 1.156 256 G CA 0.224 44.568 45.100 -1.261 0.000 0.793 256 G HN 0.663 nan 8.290 nan 0.000 0.535 257 H N -0.403 118.524 119.070 -0.237 0.000 2.423 257 H HA 0.310 4.866 4.556 -0.000 0.000 0.227 257 H C 1.137 176.389 175.328 -0.126 0.000 1.596 257 H CA -0.319 55.651 56.048 -0.130 0.000 1.207 257 H CB 0.062 29.873 29.762 0.081 0.000 1.595 257 H HN 0.628 nan 8.280 nan 0.000 0.534 258 H N -0.355 118.708 119.070 -0.013 0.000 2.502 258 H HA 0.046 4.602 4.556 -0.000 0.000 0.283 258 H C 0.989 176.338 175.328 0.035 0.000 1.015 258 H CA 0.414 56.463 56.048 0.003 0.000 1.298 258 H CB 0.153 29.883 29.762 -0.054 0.000 1.411 258 H HN 0.349 nan 8.280 nan 0.000 0.556 259 L N -0.012 121.061 121.223 -0.250 0.000 4.040 259 L HA -0.269 4.071 4.340 -0.000 0.000 0.410 259 L C 1.420 178.334 176.870 0.073 0.000 1.187 259 L CA 0.614 55.413 54.840 -0.068 0.000 0.956 259 L CB -1.798 40.269 42.059 0.013 0.000 2.022 259 L HN 0.902 nan 8.230 nan 0.000 0.897 260 G N -1.159 107.813 108.800 0.287 0.000 2.179 260 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 260 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 260 G C 0.328 175.295 174.900 0.112 0.000 0.977 260 G CA 1.010 46.234 45.100 0.207 0.000 0.641 260 G HN 0.496 nan 8.290 nan 0.000 0.533 261 K N -0.060 120.410 120.400 0.117 0.000 2.307 261 K HA 0.694 5.013 4.320 -0.000 0.000 0.239 261 K C 0.417 177.011 176.600 -0.011 0.000 1.083 261 K CA -0.461 55.836 56.287 0.017 0.000 0.913 261 K CB 0.789 33.291 32.500 0.003 0.000 1.322 261 K HN 0.078 nan 8.250 nan 0.000 0.514 262 S N 0.901 116.516 115.700 -0.141 0.000 2.552 262 S HA 0.086 4.556 4.470 -0.000 0.000 0.289 262 S C 0.271 174.909 174.600 0.062 0.000 1.304 262 S CA -0.248 57.834 58.200 -0.197 0.000 1.063 262 S CB -0.138 62.618 63.200 -0.739 0.000 0.848 262 S HN 0.262 nan 8.310 nan 0.000 0.499 263 I N 5.524 126.173 120.570 0.131 0.000 2.416 263 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 263 I C -1.843 174.498 176.117 0.373 0.000 1.051 263 I CA -2.284 59.141 61.300 0.209 0.000 1.375 263 I CB 0.723 38.781 38.000 0.097 0.000 1.407 263 I HN 0.341 nan 8.210 nan 0.000 0.516 264 P HA -0.001 nan 4.420 nan 0.000 0.266 264 P C -0.261 177.070 177.300 0.052 0.000 1.215 264 P CA -0.138 63.022 63.100 0.100 0.000 0.763 264 P CB 0.033 31.700 31.700 -0.055 0.000 0.806 265 T N 3.574 118.138 114.554 0.018 0.000 2.781 265 T HA -0.132 4.218 4.350 -0.000 0.000 0.270 265 T C 0.627 175.340 174.700 0.021 0.000 1.022 265 T CA 0.572 62.693 62.100 0.035 0.000 1.144 265 T CB -0.626 68.241 68.868 -0.003 0.000 1.039 265 T HN 0.524 nan 8.240 nan 0.000 0.494 266 D N 1.617 122.049 120.400 0.054 0.000 2.706 266 D HA -0.198 4.441 4.640 -0.000 0.000 0.230 266 D C 1.116 177.446 176.300 0.051 0.000 1.184 266 D CA 0.658 54.693 54.000 0.057 0.000 0.628 266 D CB -0.939 39.886 40.800 0.042 0.000 1.019 266 D HN 0.767 nan 8.370 nan 0.000 0.415 267 N N 0.224 118.965 118.700 0.069 0.000 2.149 267 N HA -0.198 4.542 4.740 -0.000 0.000 0.188 267 N C 1.376 176.927 175.510 0.069 0.000 1.019 267 N CA 1.368 54.463 53.050 0.075 0.000 0.857 267 N CB 0.196 38.754 38.487 0.119 0.000 0.997 267 N HN 0.162 nan 8.380 nan 0.000 0.426 268 Q N -0.692 119.177 119.800 0.116 0.000 2.360 268 Q HA 0.215 4.554 4.340 -0.000 0.000 0.202 268 Q C 1.223 177.270 176.000 0.078 0.000 0.915 268 Q CA 0.238 56.115 55.803 0.123 0.000 0.943 268 Q CB 0.692 29.573 28.738 0.239 0.000 1.064 268 Q HN 0.584 nan 8.270 nan 0.000 0.511 269 I N -0.829 119.777 120.570 0.060 0.000 4.032 269 I HA 0.061 4.230 4.170 -0.000 0.000 0.313 269 I C 0.230 176.363 176.117 0.027 0.000 1.272 269 I CA 0.351 61.678 61.300 0.044 0.000 1.307 269 I CB 0.612 38.648 38.000 0.058 0.000 1.155 269 I HN -0.214 nan 8.210 nan 0.000 0.431 270 K N 1.550 121.962 120.400 0.019 0.000 2.422 270 K HA 0.645 4.965 4.320 -0.000 0.000 0.251 270 K C -0.752 175.845 176.600 -0.005 0.000 0.933 270 K CA -0.466 55.826 56.287 0.008 0.000 0.798 270 K CB 2.477 34.981 32.500 0.007 0.000 1.238 270 K HN -0.050 nan 8.250 nan 0.000 0.428 271 A N 1.849 124.666 122.820 -0.005 0.000 2.296 271 A HA 0.531 4.850 4.320 -0.000 0.000 0.264 271 A C -0.419 177.154 177.584 -0.018 0.000 1.097 271 A CA -0.062 51.971 52.037 -0.008 0.000 0.811 271 A CB 0.109 19.110 19.000 0.001 0.000 1.072 271 A HN 0.801 nan 8.150 nan 0.000 0.495 272 R N 0.193 120.682 120.500 -0.019 0.000 2.585 272 R HA -0.086 4.254 4.340 -0.000 0.000 0.320 272 R C -0.435 175.803 176.300 -0.104 0.000 0.994 272 R CA 0.471 56.539 56.100 -0.054 0.000 0.637 272 R CB -1.865 28.401 30.300 -0.056 0.000 1.778 272 R HN 1.013 nan 8.270 nan 0.000 0.434 273 K N 0.000 120.314 120.400 -0.143 0.000 2.780 273 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 273 K CA 0.000 56.113 56.287 -0.290 0.000 0.838 273 K CB 0.000 32.140 32.500 -0.600 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543