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 2f1o_1_A 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 0.000 175.651 176.094 -0.738 0.000 1.182 1 V CA 0.000 62.212 62.300 -0.146 0.000 1.235 1 V CB 0.000 31.697 31.823 -0.210 0.000 1.184 2 G N -0.016 107.784 108.800 -1.667 0.000 2.415 2 G HA2 0.640 4.290 3.960 -0.516 0.000 0.327 2 G HA3 0.640 4.290 3.960 -0.516 0.000 0.327 2 G C -0.257 173.675 174.900 -1.615 0.000 1.182 2 G CA -0.375 43.718 45.100 -1.678 0.000 0.924 2 G HN 0.706 nan 8.290 nan 0.000 0.470 3 R N 0.239 120.114 120.500 -1.041 0.000 2.394 3 R HA 0.218 4.249 4.340 -0.516 0.000 0.220 3 R C 0.671 176.702 176.300 -0.448 0.000 0.887 3 R CA 0.244 55.830 56.100 -0.857 0.000 1.034 3 R CB 0.430 30.446 30.300 -0.472 0.000 1.179 3 R HN 0.425 nan 8.270 nan 0.000 0.561 4 R N 0.208 120.591 120.500 -0.195 0.000 2.439 4 R HA 0.638 4.669 4.340 -0.516 0.000 0.310 4 R C -1.280 175.235 176.300 0.358 0.000 0.955 4 R CA -0.603 55.568 56.100 0.119 0.000 0.853 4 R CB 2.088 32.413 30.300 0.041 0.000 1.171 4 R HN 0.078 nan 8.270 nan 0.000 0.449 5 A N 3.113 126.150 122.820 0.362 0.000 2.374 5 A HA 0.640 4.651 4.320 -0.516 0.000 0.317 5 A C -1.344 176.264 177.584 0.041 0.000 1.094 5 A CA -0.695 51.440 52.037 0.163 0.000 0.765 5 A CB 1.510 20.447 19.000 -0.106 0.000 1.268 5 A HN 0.525 nan 8.150 nan 0.000 0.438 6 L N 2.814 124.028 121.223 -0.014 0.000 2.343 6 L HA 0.647 4.677 4.340 -0.516 0.000 0.278 6 L C -1.255 175.512 176.870 -0.172 0.000 0.996 6 L CA -0.200 54.602 54.840 -0.063 0.000 0.831 6 L CB 0.842 42.888 42.059 -0.021 0.000 1.232 6 L HN 0.578 nan 8.230 nan 0.000 0.413 7 I N 6.129 126.594 120.570 -0.174 0.000 2.312 7 I HA 0.322 4.183 4.170 -0.516 0.000 0.290 7 I C -0.603 175.357 176.117 -0.262 0.000 1.008 7 I CA -0.767 60.405 61.300 -0.212 0.000 1.226 7 I CB 1.574 39.482 38.000 -0.154 0.000 1.371 7 I HN 0.309 nan 8.210 nan 0.000 0.468 8 V N 7.560 127.239 119.914 -0.392 0.000 2.333 8 V HA 0.262 4.073 4.120 -0.516 0.000 0.274 8 V C -0.131 175.812 176.094 -0.253 0.000 1.028 8 V CA -0.580 61.440 62.300 -0.467 0.000 0.851 8 V CB 1.416 32.732 31.823 -0.844 0.000 1.000 8 V HN 0.398 nan 8.190 nan 0.000 0.456 9 L N 5.199 126.324 121.223 -0.163 0.000 2.295 9 L HA 0.854 4.885 4.340 -0.516 0.000 0.285 9 L C 0.313 177.205 176.870 0.038 0.000 1.035 9 L CA -0.305 54.529 54.840 -0.011 0.000 0.806 9 L CB 1.447 43.536 42.059 0.049 0.000 1.214 9 L HN 0.663 nan 8.230 nan 0.000 0.426 10 A N 4.974 127.882 122.820 0.148 0.000 2.978 10 A HA 0.566 4.576 4.320 -0.516 0.000 0.341 10 A C -0.966 176.820 177.584 0.337 0.000 1.105 10 A CA -0.338 51.826 52.037 0.213 0.000 0.819 10 A CB -0.486 18.575 19.000 0.102 0.000 1.080 10 A HN 0.790 nan 8.150 nan 0.000 0.476 11 H N 0.387 119.580 119.070 0.205 0.000 3.085 11 H HA 0.292 4.536 4.556 -0.519 0.000 0.356 11 H C 0.609 175.724 175.328 -0.354 0.000 1.178 11 H CA 0.316 56.338 56.048 -0.044 0.000 1.214 11 H CB 2.392 32.153 29.762 -0.002 0.000 1.881 11 H HN 0.439 nan 8.280 nan 0.000 0.538 12 S N 2.387 117.662 115.700 -0.707 0.000 2.501 12 S HA 0.075 4.235 4.470 -0.516 0.000 0.220 12 S C 0.038 174.522 174.600 -0.194 0.000 0.997 12 S CA 0.048 57.802 58.200 -0.743 0.000 0.919 12 S CB 0.283 62.830 63.200 -1.089 0.000 0.778 12 S HN 0.443 nan 8.310 nan 0.000 0.523 13 E N 1.573 121.830 120.200 0.094 0.000 2.191 13 E HA 0.379 4.420 4.350 -0.516 0.000 0.278 13 E C 0.452 176.878 176.600 -0.289 0.000 0.972 13 E CA -0.646 55.702 56.400 -0.087 0.000 0.804 13 E CB 1.040 30.740 29.700 0.000 0.000 1.110 13 E HN 0.257 nan 8.360 nan 0.000 0.394 14 R N 0.625 120.877 120.500 -0.414 0.000 2.240 14 R HA -0.011 4.020 4.340 -0.516 0.000 0.203 14 R C 1.458 177.611 176.300 -0.244 0.000 1.011 14 R CA 0.707 56.342 56.100 -0.775 0.000 1.007 14 R CB -0.650 29.225 30.300 -0.707 0.000 0.911 14 R HN 0.523 nan 8.270 nan 0.000 0.468 15 T N -1.157 113.311 114.554 -0.144 0.000 3.129 15 T HA 0.043 4.083 4.350 -0.516 0.000 0.251 15 T C 0.865 175.542 174.700 -0.039 0.000 1.117 15 T CA -0.142 61.931 62.100 -0.046 0.000 1.034 15 T CB -0.113 68.732 68.868 -0.039 0.000 0.968 15 T HN 0.162 nan 8.240 nan 0.000 0.526 16 S N 0.191 115.818 115.700 -0.121 0.000 2.601 16 S HA 0.429 4.590 4.470 -0.516 0.000 0.271 16 S C 0.625 175.187 174.600 -0.063 0.000 1.305 16 S CA -0.891 57.194 58.200 -0.192 0.000 1.022 16 S CB 0.594 63.343 63.200 -0.751 0.000 0.940 16 S HN 0.128 nan 8.310 nan 0.000 0.525 17 F N 2.223 122.078 119.950 -0.159 0.000 2.171 17 F HA -0.094 4.123 4.527 -0.517 0.000 0.300 17 F C 2.138 177.865 175.800 -0.121 0.000 1.090 17 F CA 1.624 59.558 58.000 -0.111 0.000 1.293 17 F CB -0.636 38.303 39.000 -0.102 0.000 1.013 17 F HN 0.677 nan 8.300 nan 0.000 0.486 18 N N -0.685 117.923 118.700 -0.153 0.000 2.104 18 N HA -0.274 4.157 4.740 -0.516 0.000 0.190 18 N C 1.914 177.324 175.510 -0.166 0.000 1.024 18 N CA 1.620 54.561 53.050 -0.182 0.000 0.853 18 N CB -0.747 37.700 38.487 -0.067 0.000 1.008 18 N HN 0.374 nan 8.380 nan 0.000 0.424 19 Y N 1.723 121.854 120.300 -0.281 0.000 2.224 19 Y HA -0.121 4.118 4.550 -0.518 0.000 0.289 19 Y C 2.328 178.111 175.900 -0.194 0.000 1.146 19 Y CA 1.303 59.286 58.100 -0.196 0.000 1.182 19 Y CB -0.495 37.859 38.460 -0.177 0.000 0.983 19 Y HN 0.060 nan 8.280 nan 0.000 0.524 20 A N -0.300 122.384 122.820 -0.227 0.000 1.930 20 A HA -0.168 3.843 4.320 -0.516 0.000 0.217 20 A C 2.195 179.553 177.584 -0.376 0.000 1.175 20 A CA 1.713 53.564 52.037 -0.310 0.000 0.627 20 A CB -0.599 18.229 19.000 -0.287 0.000 0.815 20 A HN 0.436 nan 8.150 nan 0.000 0.443 21 M N -0.492 118.828 119.600 -0.466 0.000 2.229 21 M HA -0.085 4.086 4.480 -0.516 0.000 0.264 21 M C 2.068 178.306 176.300 -0.104 0.000 1.063 21 M CA 1.316 56.430 55.300 -0.309 0.000 1.114 21 M CB -0.807 31.542 32.600 -0.418 0.000 1.387 21 M HN 0.380 nan 8.290 nan 0.000 0.420 22 K N 0.558 120.836 120.400 -0.204 0.000 2.057 22 K HA -0.136 3.874 4.320 -0.516 0.000 0.206 22 K C 1.698 178.148 176.600 -0.250 0.000 1.050 22 K CA 1.147 57.316 56.287 -0.196 0.000 0.935 22 K CB 0.102 32.453 32.500 -0.249 0.000 0.715 22 K HN 0.236 nan 8.250 nan 0.000 0.439 23 E N 0.553 120.543 120.200 -0.350 0.000 2.047 23 E HA -0.113 3.928 4.350 -0.516 0.000 0.191 23 E C 2.007 178.488 176.600 -0.198 0.000 0.987 23 E CA 1.046 57.269 56.400 -0.296 0.000 0.799 23 E CB -0.386 29.121 29.700 -0.321 0.000 0.752 23 E HN 0.321 nan 8.360 nan 0.000 0.449 24 A N 1.926 124.644 122.820 -0.169 0.000 1.859 24 A HA -0.211 3.800 4.320 -0.516 0.000 0.217 24 A C 2.486 179.952 177.584 -0.196 0.000 1.198 24 A CA 2.757 54.715 52.037 -0.133 0.000 0.629 24 A CB -0.938 18.028 19.000 -0.056 0.000 0.830 24 A HN 0.287 nan 8.150 nan 0.000 0.446 25 A N -0.657 122.040 122.820 -0.205 0.000 1.986 25 A HA 0.096 4.107 4.320 -0.516 0.000 0.220 25 A C 2.437 179.834 177.584 -0.311 0.000 1.171 25 A CA 2.426 54.247 52.037 -0.359 0.000 0.640 25 A CB -0.870 18.010 19.000 -0.199 0.000 0.811 25 A HN 1.110 nan 8.150 nan 0.000 0.451 26 A N -0.451 122.236 122.820 -0.220 0.000 1.861 26 A HA 0.340 4.351 4.320 -0.516 0.000 0.212 26 A C 2.518 180.011 177.584 -0.152 0.000 1.199 26 A CA 1.601 53.530 52.037 -0.181 0.000 0.613 26 A CB -1.150 17.763 19.000 -0.145 0.000 0.846 26 A HN 1.094 nan 8.150 nan 0.000 0.446 27 A N 0.005 122.741 122.820 -0.140 0.000 1.948 27 A HA 0.056 4.067 4.320 -0.516 0.000 0.220 27 A C 2.420 179.938 177.584 -0.111 0.000 1.177 27 A CA 2.414 54.386 52.037 -0.108 0.000 0.636 27 A CB -0.889 18.050 19.000 -0.101 0.000 0.815 27 A HN 1.011 nan 8.150 nan 0.000 0.449 28 A N -1.050 121.673 122.820 -0.162 0.000 1.855 28 A HA 0.155 4.166 4.320 -0.516 0.000 0.213 28 A C 1.996 179.482 177.584 -0.164 0.000 1.195 28 A CA 1.437 53.370 52.037 -0.173 0.000 0.610 28 A CB -0.549 18.296 19.000 -0.258 0.000 0.837 28 A HN 0.378 nan 8.150 nan 0.000 0.444 29 L N 0.237 121.311 121.223 -0.249 0.000 2.046 29 L HA -0.136 3.895 4.340 -0.516 0.000 0.208 29 L C 2.333 179.215 176.870 0.019 0.000 1.077 29 L CA 1.922 56.590 54.840 -0.285 0.000 0.747 29 L CB -0.797 40.944 42.059 -0.530 0.000 0.896 29 L HN 0.368 nan 8.230 nan 0.000 0.432 30 K N -0.640 119.758 120.400 -0.004 0.000 2.026 30 K HA -0.227 3.783 4.320 -0.516 0.000 0.208 30 K C 2.080 178.710 176.600 0.050 0.000 1.048 30 K CA 1.365 57.683 56.287 0.052 0.000 0.929 30 K CB -0.187 32.314 32.500 0.001 0.000 0.713 30 K HN 0.179 nan 8.250 nan 0.000 0.439 31 K N 1.164 121.571 120.400 0.012 0.000 2.211 31 K HA -0.141 3.870 4.320 -0.516 0.000 0.204 31 K C 1.274 177.893 176.600 0.033 0.000 1.047 31 K CA 1.222 57.514 56.287 0.007 0.000 0.935 31 K CB 0.233 32.723 32.500 -0.017 0.000 0.728 31 K HN -0.123 nan 8.250 nan 0.000 0.452 32 K N -0.492 119.960 120.400 0.086 0.000 2.410 32 K HA 0.065 4.076 4.320 -0.516 0.000 0.200 32 K C 0.515 177.178 176.600 0.104 0.000 1.023 32 K CA 0.707 57.065 56.287 0.118 0.000 1.149 32 K CB 0.926 33.539 32.500 0.189 0.000 0.859 32 K HN 0.464 nan 8.250 nan 0.000 0.514 33 G N 0.737 109.584 108.800 0.078 0.000 2.159 33 G HA2 -0.202 3.448 3.960 -0.516 0.000 0.227 33 G HA3 -0.202 3.448 3.960 -0.516 0.000 0.227 33 G C -0.334 174.537 174.900 -0.049 0.000 0.986 33 G CA -0.306 44.782 45.100 -0.020 0.000 0.651 33 G HN 0.170 nan 8.290 nan 0.000 0.523 34 W N 0.827 122.071 121.300 -0.094 0.000 2.183 34 W HA 0.624 4.976 4.660 -0.512 0.000 0.348 34 W C 0.754 177.222 176.519 -0.085 0.000 1.257 34 W CA -0.468 56.815 57.345 -0.104 0.000 1.324 34 W CB 0.576 29.968 29.460 -0.113 0.000 1.144 34 W HN 0.069 nan 8.180 nan 0.000 0.622 35 E N 1.488 121.794 120.200 0.177 0.000 2.070 35 E HA 0.263 4.303 4.350 -0.516 0.000 0.261 35 E C -0.959 175.705 176.600 0.107 0.000 0.926 35 E CA -0.502 55.951 56.400 0.089 0.000 0.760 35 E CB 0.957 30.678 29.700 0.035 0.000 1.133 35 E HN 0.059 nan 8.360 nan 0.000 0.420 36 V N 3.223 123.177 119.914 0.067 0.000 2.546 36 V HA 0.213 4.024 4.120 -0.516 0.000 0.284 36 V C 0.196 176.293 176.094 0.006 0.000 1.050 36 V CA -0.530 61.782 62.300 0.021 0.000 0.981 36 V CB 1.469 33.272 31.823 -0.033 0.000 0.990 36 V HN 0.338 nan 8.190 nan 0.000 0.474 37 V N 4.732 124.645 119.914 -0.002 0.000 2.577 37 V HA 0.442 4.253 4.120 -0.516 0.000 0.303 37 V C -0.164 175.910 176.094 -0.033 0.000 1.042 37 V CA -0.688 61.611 62.300 -0.002 0.000 0.872 37 V CB 1.807 33.644 31.823 0.023 0.000 0.998 37 V HN 0.984 nan 8.190 nan 0.000 0.423 38 E N 2.106 122.284 120.200 -0.036 0.000 2.243 38 E HA 0.731 4.771 4.350 -0.516 0.000 0.260 38 E C -0.833 175.729 176.600 -0.063 0.000 0.985 38 E CA -0.802 55.559 56.400 -0.066 0.000 0.858 38 E CB 1.918 31.585 29.700 -0.054 0.000 1.210 38 E HN 0.501 nan 8.360 nan 0.000 0.411 39 S N 1.309 116.937 115.700 -0.121 0.000 2.356 39 S HA 0.042 4.203 4.470 -0.516 0.000 0.171 39 S C -1.314 173.183 174.600 -0.172 0.000 1.399 39 S CA -0.622 57.489 58.200 -0.148 0.000 1.225 39 S CB 0.356 63.403 63.200 -0.254 0.000 1.271 39 S HN 0.446 nan 8.310 nan 0.000 0.427 40 D N 3.816 124.185 120.400 -0.052 0.000 2.508 40 D HA 0.151 4.481 4.640 -0.516 0.000 0.224 40 D C 1.500 177.816 176.300 0.026 0.000 1.171 40 D CA -0.247 53.763 54.000 0.018 0.000 1.006 40 D CB -0.026 40.835 40.800 0.102 0.000 1.073 40 D HN 0.422 nan 8.370 nan 0.000 0.513 41 L N 2.439 123.621 121.223 -0.069 0.000 2.040 41 L HA -0.350 3.681 4.340 -0.516 0.000 0.228 41 L C 1.757 178.679 176.870 0.088 0.000 1.092 41 L CA 1.736 56.539 54.840 -0.063 0.000 0.805 41 L CB -0.865 41.092 42.059 -0.169 0.000 0.905 41 L HN 0.442 nan 8.230 nan 0.000 0.443 42 Y N -0.329 120.003 120.300 0.054 0.000 2.114 42 Y HA -0.250 3.989 4.550 -0.519 0.000 0.284 42 Y C 2.679 178.615 175.900 0.060 0.000 1.143 42 Y CA 1.557 59.697 58.100 0.065 0.000 1.135 42 Y CB -0.624 37.863 38.460 0.045 0.000 0.980 42 Y HN 0.178 nan 8.280 nan 0.000 0.499 43 A N -0.443 122.510 122.820 0.222 0.000 2.076 43 A HA -0.235 3.776 4.320 -0.516 0.000 0.220 43 A C 2.069 179.723 177.584 0.117 0.000 1.160 43 A CA 1.908 54.023 52.037 0.131 0.000 0.653 43 A CB -0.783 18.275 19.000 0.097 0.000 0.801 43 A HN 0.549 nan 8.150 nan 0.000 0.455 44 M N -1.688 117.992 119.600 0.133 0.000 2.541 44 M HA 0.072 4.242 4.480 -0.516 0.000 0.252 44 M C 0.735 177.124 176.300 0.149 0.000 1.125 44 M CA 0.470 55.854 55.300 0.140 0.000 1.091 44 M CB -0.119 32.581 32.600 0.167 0.000 1.420 44 M HN 0.639 nan 8.290 nan 0.000 0.486 45 N N 0.935 119.716 118.700 0.134 0.000 2.735 45 N HA -0.219 4.212 4.740 -0.516 0.000 0.248 45 N C -0.566 175.001 175.510 0.094 0.000 1.083 45 N CA -0.335 52.769 53.050 0.090 0.000 0.703 45 N CB -0.714 37.812 38.487 0.065 0.000 1.005 45 N HN 0.261 nan 8.380 nan 0.000 0.550 46 F N 2.369 122.313 119.950 -0.011 0.000 2.578 46 F HA 0.105 4.329 4.527 -0.506 0.000 0.376 46 F C 0.833 176.623 175.800 -0.016 0.000 1.085 46 F CA 0.089 58.096 58.000 0.012 0.000 1.260 46 F CB 0.296 39.320 39.000 0.040 0.000 1.095 46 F HN 0.167 nan 8.300 nan 0.000 0.573 47 N N 7.850 126.073 118.700 -0.796 0.000 2.408 47 N HA 0.248 4.679 4.740 -0.516 0.000 0.257 47 N C -2.054 172.997 175.510 -0.765 0.000 1.064 47 N CA -1.621 51.083 53.050 -0.576 0.000 0.952 47 N CB 1.202 39.448 38.487 -0.402 0.000 1.093 47 N HN 0.374 nan 8.380 nan 0.000 0.490 48 P HA 0.122 nan 4.420 nan 0.000 0.257 48 P C -0.142 177.113 177.300 -0.075 0.000 1.241 48 P CA 0.163 63.218 63.100 -0.074 0.000 0.816 48 P CB 0.484 32.205 31.700 0.035 0.000 1.150 49 I N 3.145 123.643 120.570 -0.121 0.000 2.312 49 I HA 0.172 4.032 4.170 -0.516 0.000 0.291 49 I C 1.210 177.268 176.117 -0.100 0.000 1.031 49 I CA -1.582 59.662 61.300 -0.093 0.000 1.293 49 I CB 0.421 38.376 38.000 -0.075 0.000 1.403 49 I HN -0.079 nan 8.210 nan 0.000 0.484 50 I N 4.736 125.221 120.570 -0.142 0.000 2.496 50 I HA 0.497 4.357 4.170 -0.516 0.000 0.285 50 I C 0.443 176.518 176.117 -0.070 0.000 1.080 50 I CA 0.282 61.454 61.300 -0.213 0.000 1.404 50 I CB 0.925 38.495 38.000 -0.717 0.000 1.403 50 I HN 0.693 nan 8.210 nan 0.000 0.539 51 S N 4.888 120.671 115.700 0.138 0.000 2.752 51 S HA 0.474 4.635 4.470 -0.516 0.000 0.284 51 S C 0.663 175.453 174.600 0.316 0.000 1.189 51 S CA -0.963 57.352 58.200 0.191 0.000 0.835 51 S CB 1.566 64.797 63.200 0.052 0.000 1.192 51 S HN 0.854 nan 8.310 nan 0.000 0.506 52 R N 1.029 121.563 120.500 0.055 0.000 2.189 52 R HA 0.040 4.071 4.340 -0.516 0.000 0.218 52 R C 1.547 177.835 176.300 -0.019 0.000 1.074 52 R CA 1.181 57.206 56.100 -0.125 0.000 0.991 52 R CB -0.774 29.052 30.300 -0.790 0.000 0.883 52 R HN 0.822 nan 8.270 nan 0.000 0.457 53 K N 0.932 121.325 120.400 -0.012 0.000 2.585 53 K HA -0.063 3.948 4.320 -0.516 0.000 0.194 53 K C 0.196 176.822 176.600 0.042 0.000 1.037 53 K CA 1.256 57.543 56.287 -0.000 0.000 0.964 53 K CB 0.129 32.620 32.500 -0.015 0.000 0.787 53 K HN 0.042 nan 8.250 nan 0.000 0.488 54 D N 1.093 121.553 120.400 0.101 0.000 2.323 54 D HA 0.078 4.408 4.640 -0.516 0.000 0.209 54 D C 0.346 176.690 176.300 0.073 0.000 0.973 54 D CA 0.615 54.683 54.000 0.114 0.000 0.874 54 D CB 0.209 41.154 40.800 0.241 0.000 0.930 54 D HN 0.322 nan 8.370 nan 0.000 0.521 55 I N 1.292 121.910 120.570 0.081 0.000 2.390 55 I HA 0.100 3.961 4.170 -0.516 0.000 0.283 55 I C -0.027 176.165 176.117 0.125 0.000 1.016 55 I CA -0.430 60.929 61.300 0.099 0.000 1.151 55 I CB 1.563 39.641 38.000 0.131 0.000 1.293 55 I HN -0.256 nan 8.210 nan 0.000 0.458 56 T N 2.034 116.679 114.554 0.150 0.000 3.281 56 T HA 0.740 4.781 4.350 -0.516 0.000 0.359 56 T C 0.147 174.906 174.700 0.099 0.000 1.459 56 T CA -0.591 61.567 62.100 0.097 0.000 1.114 56 T CB 0.495 69.402 68.868 0.065 0.000 1.162 56 T HN 0.868 nan 8.240 nan 0.000 0.665 57 G N 1.464 110.289 108.800 0.042 0.000 2.428 57 G HA2 0.390 4.041 3.960 -0.516 0.000 0.304 57 G HA3 0.390 4.041 3.960 -0.516 0.000 0.304 57 G C -1.644 173.185 174.900 -0.120 0.000 1.303 57 G CA -1.118 43.863 45.100 -0.197 0.000 0.825 57 G HN 0.371 nan 8.290 nan 0.000 0.484 58 K N 1.247 121.536 120.400 -0.185 0.000 2.273 58 K HA 0.326 4.337 4.320 -0.516 0.000 0.287 58 K C 0.254 176.858 176.600 0.006 0.000 1.089 58 K CA -0.201 56.044 56.287 -0.070 0.000 0.909 58 K CB 0.588 33.043 32.500 -0.074 0.000 1.123 58 K HN 0.306 nan 8.250 nan 0.000 0.473 59 L N 2.969 124.228 121.223 0.060 0.000 2.506 59 L HA -0.056 3.975 4.340 -0.516 0.000 0.281 59 L C 1.835 178.755 176.870 0.084 0.000 1.228 59 L CA 0.224 55.137 54.840 0.122 0.000 0.850 59 L CB 0.162 42.323 42.059 0.170 0.000 1.110 59 L HN 0.597 nan 8.230 nan 0.000 0.496 60 K N 0.989 121.439 120.400 0.084 0.000 2.097 60 K HA -0.128 3.883 4.320 -0.516 0.000 0.205 60 K C 0.494 177.125 176.600 0.052 0.000 1.050 60 K CA 1.438 57.756 56.287 0.052 0.000 0.938 60 K CB 0.249 32.771 32.500 0.037 0.000 0.718 60 K HN 0.638 nan 8.250 nan 0.000 0.442 61 D N -0.176 120.270 120.400 0.077 0.000 2.552 61 D HA 0.129 4.460 4.640 -0.516 0.000 0.285 61 D C -2.059 174.317 176.300 0.127 0.000 1.206 61 D CA -1.703 52.343 54.000 0.077 0.000 0.826 61 D CB 1.369 42.202 40.800 0.055 0.000 1.179 61 D HN 0.042 nan 8.370 nan 0.000 0.508 62 P HA -0.142 nan 4.420 nan 0.000 0.221 62 P C 1.198 178.556 177.300 0.097 0.000 1.145 62 P CA 0.653 63.818 63.100 0.110 0.000 0.795 62 P CB 0.484 32.211 31.700 0.044 0.000 0.775 63 A N 0.290 123.157 122.820 0.078 0.000 1.855 63 A HA -0.111 3.900 4.320 -0.516 0.000 0.215 63 A C 1.728 179.365 177.584 0.089 0.000 1.191 63 A CA 1.180 53.256 52.037 0.064 0.000 0.613 63 A CB -0.970 18.056 19.000 0.044 0.000 0.829 63 A HN 0.185 nan 8.150 nan 0.000 0.442 64 N N -0.014 118.745 118.700 0.098 0.000 2.955 64 N HA 0.196 4.627 4.740 -0.516 0.000 0.242 64 N C -1.374 174.222 175.510 0.144 0.000 1.123 64 N CA -0.541 52.569 53.050 0.099 0.000 0.949 64 N CB -0.036 38.484 38.487 0.056 0.000 1.214 64 N HN 0.154 nan 8.380 nan 0.000 0.504 65 F N 2.152 122.119 119.950 0.027 0.000 2.538 65 F HA 0.180 4.397 4.527 -0.516 0.000 0.371 65 F C 0.032 175.863 175.800 0.051 0.000 1.087 65 F CA 0.254 58.276 58.000 0.037 0.000 1.250 65 F CB 0.597 39.623 39.000 0.044 0.000 1.110 65 F HN 0.328 nan 8.300 nan 0.000 0.570 66 Q N 6.355 125.728 119.800 -0.712 0.000 2.337 66 Q HA 0.050 4.081 4.340 -0.516 0.000 0.260 66 Q C -0.101 175.459 176.000 -0.733 0.000 0.982 66 Q CA -0.598 54.874 55.803 -0.552 0.000 0.734 66 Q CB 1.475 30.081 28.738 -0.219 0.000 1.272 66 Q HN 0.898 nan 8.270 nan 0.000 0.461 67 Y N 4.737 124.591 120.300 -0.744 0.000 2.102 67 Y HA -0.243 3.996 4.550 -0.517 0.000 0.280 67 Y C -1.035 174.742 175.900 -0.205 0.000 1.178 67 Y CA 2.475 60.318 58.100 -0.428 0.000 1.146 67 Y CB -0.582 37.792 38.460 -0.142 0.000 0.968 67 Y HN 0.580 nan 8.280 nan 0.000 0.504 68 P HA -0.275 nan 4.420 nan 0.000 0.210 68 P C 1.522 178.759 177.300 -0.105 0.000 1.185 68 P CA 2.773 65.881 63.100 0.014 0.000 0.924 68 P CB -0.390 31.357 31.700 0.078 0.000 0.786 69 A N -0.287 122.469 122.820 -0.107 0.000 1.908 69 A HA -0.242 3.769 4.320 -0.516 0.000 0.218 69 A C 2.205 179.707 177.584 -0.136 0.000 1.181 69 A CA 1.761 53.737 52.037 -0.101 0.000 0.627 69 A CB -1.215 17.739 19.000 -0.076 0.000 0.818 69 A HN 0.118 nan 8.150 nan 0.000 0.445 70 E N 0.273 120.344 120.200 -0.216 0.000 2.072 70 E HA -0.129 3.912 4.350 -0.516 0.000 0.190 70 E C 2.546 179.021 176.600 -0.208 0.000 0.982 70 E CA 1.477 57.777 56.400 -0.166 0.000 0.803 70 E CB -0.562 29.039 29.700 -0.165 0.000 0.755 70 E HN 0.781 nan 8.360 nan 0.000 0.453 71 S N 0.633 116.096 115.700 -0.395 0.000 2.368 71 S HA -0.115 4.046 4.470 -0.516 0.000 0.225 71 S C 2.296 176.768 174.600 -0.213 0.000 1.030 71 S CA 1.345 59.288 58.200 -0.428 0.000 0.999 71 S CB -0.701 62.071 63.200 -0.714 0.000 0.844 71 S HN 0.041 nan 8.310 nan 0.000 0.459 72 V N 1.633 121.448 119.914 -0.165 0.000 2.295 72 V HA -0.091 3.720 4.120 -0.516 0.000 0.246 72 V C 2.555 178.624 176.094 -0.043 0.000 1.049 72 V CA 1.684 63.930 62.300 -0.091 0.000 1.024 72 V CB -0.932 30.824 31.823 -0.111 0.000 0.648 72 V HN 0.376 nan 8.190 nan 0.000 0.447 73 L N 0.546 121.726 121.223 -0.071 0.000 2.042 73 L HA -0.157 3.874 4.340 -0.516 0.000 0.210 73 L C 2.547 179.333 176.870 -0.139 0.000 1.076 73 L CA 2.282 57.093 54.840 -0.048 0.000 0.749 73 L CB -0.883 41.175 42.059 -0.001 0.000 0.893 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 A N -1.715 120.933 122.820 -0.286 0.000 1.940 74 A HA -0.313 3.698 4.320 -0.516 0.000 0.219 74 A C 2.273 179.606 177.584 -0.419 0.000 1.176 74 A CA 1.981 53.584 52.037 -0.723 0.000 0.631 74 A CB -1.075 17.617 19.000 -0.513 0.000 0.814 74 A HN 0.585 nan 8.150 nan 0.000 0.446 75 Y N 0.630 120.756 120.300 -0.290 0.000 2.163 75 Y HA -0.129 4.116 4.550 -0.508 0.000 0.288 75 Y C 2.229 178.042 175.900 -0.145 0.000 1.136 75 Y CA 2.028 60.007 58.100 -0.203 0.000 1.147 75 Y CB -0.246 38.116 38.460 -0.164 0.000 0.987 75 Y HN 0.258 nan 8.280 nan 0.000 0.509 76 K N 0.176 120.477 120.400 -0.166 0.000 1.978 76 K HA -0.222 3.788 4.320 -0.516 0.000 0.214 76 K C 2.011 178.500 176.600 -0.186 0.000 1.049 76 K CA 2.232 58.408 56.287 -0.184 0.000 0.939 76 K CB -0.290 32.177 32.500 -0.055 0.000 0.721 76 K HN 0.386 nan 8.250 nan 0.000 0.441 77 E N -0.911 119.229 120.200 -0.100 0.000 2.072 77 E HA -0.089 3.952 4.350 -0.516 0.000 0.191 77 E C 0.842 177.428 176.600 -0.024 0.000 0.985 77 E CA 0.979 57.377 56.400 -0.004 0.000 0.801 77 E CB 0.133 29.946 29.700 0.188 0.000 0.750 77 E HN 0.572 nan 8.360 nan 0.000 0.452 78 G N 0.949 109.679 108.800 -0.117 0.000 2.155 78 G HA2 -0.158 3.493 3.960 -0.516 0.000 0.135 78 G HA3 -0.158 3.493 3.960 -0.516 0.000 0.135 78 G C 0.070 174.967 174.900 -0.005 0.000 1.023 78 G CA 0.086 45.123 45.100 -0.105 0.000 0.688 78 G HN 0.455 nan 8.290 nan 0.000 0.499 79 H N -0.811 118.231 119.070 -0.047 0.000 2.467 79 H HA 0.485 4.733 4.556 -0.513 0.000 0.275 79 H C 0.761 176.081 175.328 -0.014 0.000 1.131 79 H CA -0.794 55.238 56.048 -0.027 0.000 0.989 79 H CB -0.071 29.678 29.762 -0.022 0.000 1.696 79 H HN 0.357 nan 8.280 nan 0.000 0.574 80 L N 1.291 122.454 121.223 -0.101 0.000 2.464 80 L HA 0.039 4.070 4.340 -0.516 0.000 0.264 80 L C 0.960 177.832 176.870 0.003 0.000 1.199 80 L CA -0.243 54.559 54.840 -0.063 0.000 0.818 80 L CB 0.934 42.960 42.059 -0.056 0.000 1.102 80 L HN 0.232 nan 8.230 nan 0.000 0.473 81 S N 2.288 118.000 115.700 0.019 0.000 2.544 81 S HA 0.046 4.207 4.470 -0.516 0.000 0.290 81 S C -1.463 173.155 174.600 0.031 0.000 1.276 81 S CA -1.083 57.135 58.200 0.031 0.000 1.075 81 S CB 0.794 64.015 63.200 0.035 0.000 0.849 81 S HN 0.356 nan 8.310 nan 0.000 0.494 82 P HA -0.219 nan 4.420 nan 0.000 0.217 82 P C 1.119 178.453 177.300 0.056 0.000 1.158 82 P CA 1.703 64.825 63.100 0.037 0.000 0.887 82 P CB -0.030 31.691 31.700 0.034 0.000 0.792 83 D N -0.702 119.740 120.400 0.071 0.000 2.117 83 D HA -0.166 4.165 4.640 -0.516 0.000 0.197 83 D C 1.947 178.346 176.300 0.165 0.000 0.987 83 D CA 1.340 55.415 54.000 0.124 0.000 0.829 83 D CB -1.283 39.591 40.800 0.123 0.000 0.961 83 D HN 0.218 nan 8.370 nan 0.000 0.460 84 I N 0.455 121.098 120.570 0.122 0.000 2.163 84 I HA -0.223 3.637 4.170 -0.516 0.000 0.240 84 I C 2.597 178.732 176.117 0.030 0.000 1.081 84 I CA 0.685 62.046 61.300 0.101 0.000 1.353 84 I CB -0.185 37.850 38.000 0.059 0.000 1.054 84 I HN -0.086 nan 8.210 nan 0.000 0.407 85 V N 1.287 121.206 119.914 0.008 0.000 2.453 85 V HA -0.342 3.469 4.120 -0.516 0.000 0.252 85 V C 2.674 178.774 176.094 0.011 0.000 1.068 85 V CA 2.015 64.302 62.300 -0.022 0.000 1.070 85 V CB -1.101 30.716 31.823 -0.010 0.000 0.664 85 V HN 0.516 nan 8.190 nan 0.000 0.461 86 A N -0.727 122.127 122.820 0.057 0.000 1.898 86 A HA -0.163 3.848 4.320 -0.516 0.000 0.216 86 A C 2.239 179.890 177.584 0.112 0.000 1.181 86 A CA 1.489 53.576 52.037 0.083 0.000 0.620 86 A CB -0.356 18.706 19.000 0.103 0.000 0.819 86 A HN 0.501 nan 8.150 nan 0.000 0.442 87 E N 0.251 120.537 120.200 0.143 0.000 2.007 87 E HA -0.211 3.829 4.350 -0.516 0.000 0.194 87 E C 2.227 178.930 176.600 0.172 0.000 0.999 87 E CA 1.484 58.010 56.400 0.210 0.000 0.811 87 E CB -0.752 29.090 29.700 0.237 0.000 0.762 87 E HN 0.749 nan 8.360 nan 0.000 0.450 88 Q N 0.568 120.385 119.800 0.027 0.000 2.197 88 Q HA -0.245 3.786 4.340 -0.516 0.000 0.211 88 Q C 2.195 178.289 176.000 0.158 0.000 0.993 88 Q CA 1.713 57.482 55.803 -0.057 0.000 0.883 88 Q CB -0.352 27.930 28.738 -0.759 0.000 0.916 88 Q HN 0.160 nan 8.270 nan 0.000 0.418 89 K N 1.145 121.603 120.400 0.095 0.000 2.209 89 K HA -0.142 3.869 4.320 -0.516 0.000 0.204 89 K C 1.713 178.403 176.600 0.150 0.000 1.048 89 K CA 1.040 57.403 56.287 0.125 0.000 0.940 89 K CB 0.142 32.691 32.500 0.082 0.000 0.729 89 K HN 0.074 nan 8.250 nan 0.000 0.451 90 K N 0.170 120.669 120.400 0.166 0.000 2.228 90 K HA -0.007 4.003 4.320 -0.516 0.000 0.202 90 K C 1.881 178.586 176.600 0.176 0.000 1.051 90 K CA 0.597 56.978 56.287 0.158 0.000 0.960 90 K CB 0.150 32.752 32.500 0.169 0.000 0.743 90 K HN 0.164 nan 8.250 nan 0.000 0.458 91 L N 0.621 121.986 121.223 0.235 0.000 2.270 91 L HA -0.080 3.951 4.340 -0.516 0.000 0.210 91 L C 1.707 178.638 176.870 0.102 0.000 1.104 91 L CA 0.888 55.829 54.840 0.169 0.000 0.804 91 L CB -0.012 42.172 42.059 0.208 0.000 0.937 91 L HN 0.178 nan 8.230 nan 0.000 0.450 92 E N 0.179 120.510 120.200 0.218 0.000 2.152 92 E HA -0.130 3.911 4.350 -0.516 0.000 0.192 92 E C 2.166 178.836 176.600 0.117 0.000 0.983 92 E CA 0.995 57.508 56.400 0.188 0.000 0.818 92 E CB -0.041 29.803 29.700 0.240 0.000 0.758 92 E HN 0.454 nan 8.360 nan 0.000 0.467 93 A N 1.360 124.246 122.820 0.111 0.000 2.021 93 A HA 0.266 4.277 4.320 -0.516 0.000 0.216 93 A C 1.367 179.000 177.584 0.082 0.000 1.163 93 A CA 0.508 52.595 52.037 0.084 0.000 0.676 93 A CB 0.001 19.047 19.000 0.077 0.000 0.818 93 A HN 0.213 nan 8.150 nan 0.000 0.453 94 A N 0.029 122.908 122.820 0.098 0.000 2.354 94 A HA 0.461 4.471 4.320 -0.516 0.000 0.269 94 A C 0.259 177.948 177.584 0.175 0.000 1.109 94 A CA -0.110 52.005 52.037 0.130 0.000 0.800 94 A CB 0.331 19.410 19.000 0.131 0.000 1.045 94 A HN 0.312 nan 8.150 nan 0.000 0.489 95 D N 0.218 120.760 120.400 0.237 0.000 2.380 95 D HA 0.117 4.447 4.640 -0.516 0.000 0.212 95 D C -0.293 176.400 176.300 0.655 0.000 1.021 95 D CA 0.678 54.893 54.000 0.357 0.000 0.884 95 D CB 0.437 41.242 40.800 0.007 0.000 1.001 95 D HN 0.347 nan 8.370 nan 0.000 0.506 96 L N 1.251 122.774 121.223 0.501 0.000 2.409 96 L HA 0.378 4.408 4.340 -0.516 0.000 0.272 96 L C -1.448 175.519 176.870 0.162 0.000 0.980 96 L CA -0.686 54.400 54.840 0.409 0.000 0.826 96 L CB 2.296 44.531 42.059 0.293 0.000 1.268 96 L HN -0.356 nan 8.230 nan 0.000 0.407 97 V N 6.634 126.603 119.914 0.092 0.000 2.378 97 V HA 0.490 4.301 4.120 -0.516 0.000 0.288 97 V C 0.007 175.956 176.094 -0.243 0.000 1.016 97 V CA -0.370 61.853 62.300 -0.128 0.000 0.840 97 V CB 1.450 33.207 31.823 -0.110 0.000 0.994 97 V HN 0.609 nan 8.190 nan 0.000 0.431 98 I N 5.117 125.504 120.570 -0.305 0.000 2.354 98 I HA 0.433 4.294 4.170 -0.516 0.000 0.292 98 I C -0.887 175.033 176.117 -0.328 0.000 0.989 98 I CA -0.209 60.996 61.300 -0.158 0.000 1.188 98 I CB 1.342 39.320 38.000 -0.038 0.000 1.342 98 I HN 0.444 nan 8.210 nan 0.000 0.457 99 F N 4.852 124.826 119.950 0.039 0.000 2.293 99 F HA 0.326 4.912 4.527 0.098 0.000 0.370 99 F C 0.419 176.312 175.800 0.155 0.000 1.090 99 F CA -0.646 57.402 58.000 0.080 0.000 1.133 99 F CB 0.929 40.038 39.000 0.182 0.000 1.360 99 F HN 0.414 nan 8.300 nan 0.000 0.489 100 Q N 5.014 124.930 119.800 0.192 0.000 2.274 100 Q HA 0.636 4.666 4.340 -0.516 0.000 0.256 100 Q C -1.115 175.036 176.000 0.251 0.000 0.927 100 Q CA -0.266 55.586 55.803 0.082 0.000 0.939 100 Q CB 0.711 29.450 28.738 0.001 0.000 1.201 100 Q HN 0.501 nan 8.270 nan 0.000 0.426 101 F N 1.441 121.383 119.950 -0.014 0.000 2.765 101 F HA 0.582 4.776 4.527 -0.555 0.000 0.313 101 F C -3.065 172.741 175.800 0.009 0.000 1.136 101 F CA -2.020 55.996 58.000 0.026 0.000 0.952 101 F CB 0.957 39.975 39.000 0.030 0.000 1.268 101 F HN 0.363 nan 8.300 nan 0.000 0.441 102 P HA 0.265 nan 4.420 nan 0.000 0.287 102 P C -0.717 176.702 177.300 0.198 0.000 1.281 102 P CA -0.065 63.101 63.100 0.111 0.000 0.781 102 P CB 1.940 33.728 31.700 0.147 0.000 0.903 103 L N 4.193 125.432 121.223 0.027 0.000 2.499 103 L HA 0.074 4.105 4.340 -0.516 0.000 0.273 103 L C -0.058 176.818 176.870 0.010 0.000 1.195 103 L CA 1.187 56.075 54.840 0.079 0.000 0.882 103 L CB -0.164 41.814 42.059 -0.135 0.000 1.133 103 L HN 0.378 nan 8.230 nan 0.000 0.483 104 Q N 4.380 124.218 119.800 0.063 0.000 2.305 104 Q HA 0.209 4.239 4.340 -0.516 0.000 0.271 104 Q C -1.174 174.899 176.000 0.122 0.000 1.046 104 Q CA -0.657 55.150 55.803 0.006 0.000 0.798 104 Q CB 1.332 30.128 28.738 0.098 0.000 1.286 104 Q HN 0.769 nan 8.270 nan 0.000 0.435 105 W N 2.914 124.245 121.300 0.052 0.000 6.170 105 W HA -0.285 4.062 4.660 -0.522 0.000 0.394 105 W C -0.622 176.131 176.519 0.390 0.000 1.480 105 W CA 0.378 57.855 57.345 0.219 0.000 1.027 105 W CB -1.615 27.949 29.460 0.174 0.000 2.638 105 W HN 0.856 nan 8.180 nan 0.000 1.547 106 F N -1.514 118.513 119.950 0.128 0.000 3.074 106 F HA -0.174 4.040 4.527 -0.521 0.000 0.289 106 F C 1.149 177.027 175.800 0.130 0.000 0.863 106 F CA 1.266 59.335 58.000 0.116 0.000 1.121 106 F CB -1.587 37.497 39.000 0.140 0.000 1.169 106 F HN 0.312 nan 8.300 nan 0.000 0.570 107 G N -1.271 107.672 108.800 0.238 0.000 2.634 107 G HA2 0.588 4.239 3.960 -0.516 0.000 0.309 107 G HA3 0.588 4.239 3.960 -0.516 0.000 0.309 107 G C -0.750 174.233 174.900 0.139 0.000 1.299 107 G CA -0.194 45.018 45.100 0.187 0.000 0.798 107 G HN 0.776 nan 8.290 nan 0.000 0.490 108 V N -1.057 118.831 119.914 -0.044 0.000 2.881 108 V HA 0.639 4.449 4.120 -0.516 0.000 0.303 108 V C -2.324 173.686 176.094 -0.140 0.000 1.070 108 V CA -1.489 60.581 62.300 -0.383 0.000 1.074 108 V CB 0.847 32.338 31.823 -0.553 0.000 1.012 108 V HN 0.478 nan 8.190 nan 0.000 0.482 109 P HA 0.239 nan 4.420 nan 0.000 0.268 109 P C 0.728 178.023 177.300 -0.008 0.000 1.205 109 P CA 0.616 63.721 63.100 0.009 0.000 0.771 109 P CB 0.870 32.602 31.700 0.053 0.000 0.858 110 A N 4.040 126.883 122.820 0.038 0.000 1.903 110 A HA -0.254 3.757 4.320 -0.516 0.000 0.219 110 A C 2.029 179.620 177.584 0.012 0.000 1.191 110 A CA 1.966 54.018 52.037 0.025 0.000 0.638 110 A CB -1.665 17.354 19.000 0.032 0.000 0.823 110 A HN 0.703 nan 8.150 nan 0.000 0.451 111 I N -0.945 119.618 120.570 -0.012 0.000 2.208 111 I HA -0.216 3.645 4.170 -0.516 0.000 0.245 111 I C 2.236 178.377 176.117 0.041 0.000 1.097 111 I CA 1.447 62.741 61.300 -0.010 0.000 1.363 111 I CB -0.048 37.843 38.000 -0.182 0.000 1.051 111 I HN 0.383 nan 8.210 nan 0.000 0.413 112 L N 1.066 122.255 121.223 -0.058 0.000 2.056 112 L HA -0.216 3.814 4.340 -0.516 0.000 0.207 112 L C 2.411 179.222 176.870 -0.098 0.000 1.078 112 L CA 1.970 56.711 54.840 -0.165 0.000 0.749 112 L CB -1.004 40.865 42.059 -0.316 0.000 0.901 112 L HN 0.279 nan 8.230 nan 0.000 0.433 113 K N 0.088 120.482 120.400 -0.009 0.000 2.209 113 K HA -0.079 3.932 4.320 -0.516 0.000 0.204 113 K C 1.917 178.594 176.600 0.127 0.000 1.048 113 K CA 1.371 57.718 56.287 0.101 0.000 0.940 113 K CB -0.574 31.960 32.500 0.055 0.000 0.729 113 K HN 0.363 nan 8.250 nan 0.000 0.451 114 G N -0.361 108.517 108.800 0.130 0.000 2.402 114 G HA2 -0.261 3.389 3.960 -0.516 0.000 0.216 114 G HA3 -0.261 3.389 3.960 -0.516 0.000 0.216 114 G C 1.389 176.475 174.900 0.309 0.000 1.162 114 G CA 0.629 45.832 45.100 0.173 0.000 0.777 114 G HN 0.507 nan 8.290 nan 0.000 0.539 115 W N 1.095 122.496 121.300 0.168 0.000 2.317 115 W HA -0.124 4.190 4.660 -0.577 0.000 0.318 115 W C 2.233 178.758 176.519 0.009 0.000 1.227 115 W CA 1.729 59.110 57.345 0.059 0.000 1.269 115 W CB -0.496 28.708 29.460 -0.426 0.000 1.155 115 W HN 0.140 nan 8.180 nan 0.000 0.484 116 F N 0.971 120.961 119.950 0.066 0.000 2.095 116 F HA -0.225 3.929 4.527 -0.622 0.000 0.298 116 F C 2.388 178.085 175.800 -0.172 0.000 1.104 116 F CA 2.272 60.052 58.000 -0.366 0.000 1.232 116 F CB -1.339 37.413 39.000 -0.414 0.000 0.987 116 F HN 0.011 nan 8.300 nan 0.000 0.475 117 E N -0.493 119.791 120.200 0.141 0.000 2.153 117 E HA -0.184 3.856 4.350 -0.516 0.000 0.194 117 E C 2.347 179.007 176.600 0.100 0.000 0.988 117 E CA 0.913 57.362 56.400 0.081 0.000 0.811 117 E CB -0.146 29.552 29.700 -0.004 0.000 0.746 117 E HN 0.389 nan 8.360 nan 0.000 0.466 118 R N 0.236 120.801 120.500 0.108 0.000 2.090 118 R HA 0.019 4.050 4.340 -0.516 0.000 0.219 118 R C 2.422 178.811 176.300 0.148 0.000 1.100 118 R CA 0.679 56.873 56.100 0.155 0.000 0.991 118 R CB -0.137 30.252 30.300 0.148 0.000 0.893 118 R HN 0.069 nan 8.270 nan 0.000 0.443 119 V N 0.616 120.544 119.914 0.023 0.000 2.407 119 V HA -0.091 3.720 4.120 -0.516 0.000 0.245 119 V C 0.810 177.089 176.094 0.308 0.000 1.041 119 V CA 0.981 63.268 62.300 -0.021 0.000 1.040 119 V CB -0.309 31.207 31.823 -0.512 0.000 0.671 119 V HN 0.046 nan 8.190 nan 0.000 0.455 120 F N 2.017 122.029 119.950 0.105 0.000 2.679 120 F HA 0.265 4.464 4.527 -0.547 0.000 0.351 120 F C 0.333 176.300 175.800 0.278 0.000 1.279 120 F CA -0.944 57.234 58.000 0.296 0.000 1.227 120 F CB -0.945 38.248 39.000 0.322 0.000 1.623 120 F HN -0.037 nan 8.300 nan 0.000 0.666 121 I N 1.077 121.836 120.570 0.315 0.000 2.396 121 I HA 0.239 4.099 4.170 -0.516 0.000 0.292 121 I C 1.191 177.221 176.117 -0.145 0.000 0.999 121 I CA -0.728 60.639 61.300 0.112 0.000 1.310 121 I CB 0.724 38.696 38.000 -0.046 0.000 1.404 121 I HN 0.389 nan 8.210 nan 0.000 0.496 122 G N 3.591 112.208 108.800 -0.306 0.000 2.349 122 G HA2 0.073 3.724 3.960 -0.516 0.000 0.232 122 G HA3 0.073 3.724 3.960 -0.516 0.000 0.232 122 G C 0.726 175.251 174.900 -0.626 0.000 1.240 122 G CA 0.539 45.098 45.100 -0.902 0.000 0.870 122 G HN 0.872 nan 8.290 nan 0.000 0.528 123 E N 0.485 120.267 120.200 -0.697 0.000 4.706 123 E HA -0.282 3.759 4.350 -0.516 0.000 0.192 123 E C 1.082 177.428 176.600 -0.423 0.000 0.898 123 E CA 2.089 58.238 56.400 -0.419 0.000 2.363 123 E CB -1.761 27.832 29.700 -0.178 0.000 1.684 123 E HN 0.569 nan 8.360 nan 0.000 0.549 124 F N 0.735 120.213 119.950 -0.788 0.000 2.059 124 F HA 0.379 4.596 4.527 -0.518 0.000 0.289 124 F C 2.090 177.481 175.800 -0.682 0.000 1.128 124 F CA 2.522 60.037 58.000 -0.809 0.000 1.181 124 F CB -0.788 37.584 39.000 -1.046 0.000 1.012 124 F HN 0.135 nan 8.300 nan 0.000 0.473 125 A N -1.662 120.644 122.820 -0.857 0.000 2.178 125 A HA 0.235 4.246 4.320 -0.516 0.000 0.211 125 A C -0.705 176.438 177.584 -0.736 0.000 1.157 125 A CA 0.825 52.158 52.037 -1.174 0.000 0.780 125 A CB -0.947 17.679 19.000 -0.624 0.000 0.828 125 A HN 0.704 nan 8.150 nan 0.000 0.476 126 Y N -3.436 116.489 120.300 -0.625 0.000 2.687 126 Y HA 0.520 4.762 4.550 -0.513 0.000 0.338 126 Y C -1.004 174.610 175.900 -0.476 0.000 1.189 126 Y CA -0.857 56.910 58.100 -0.555 0.000 1.097 126 Y CB 0.270 38.486 38.460 -0.406 0.000 1.342 126 Y HN 0.144 nan 8.280 nan 0.000 0.461 127 T N -0.920 113.361 114.554 -0.454 0.000 3.041 127 T HA 0.316 4.357 4.350 -0.516 0.000 0.321 127 T C -0.508 174.043 174.700 -0.249 0.000 1.184 127 T CA -0.720 61.093 62.100 -0.479 0.000 1.050 127 T CB 0.920 69.574 68.868 -0.356 0.000 1.159 127 T HN 0.676 nan 8.240 nan 0.000 0.469 128 Y N 1.559 121.865 120.300 0.011 0.000 2.193 128 Y HA 0.001 4.241 4.550 -0.517 0.000 0.285 128 Y C 2.865 178.785 175.900 0.033 0.000 1.166 128 Y CA 1.476 59.604 58.100 0.046 0.000 1.181 128 Y CB -1.191 37.321 38.460 0.087 0.000 0.976 128 Y HN 0.913 nan 8.280 nan 0.000 0.520 129 A N -0.243 122.659 122.820 0.136 0.000 2.015 129 A HA 0.224 4.235 4.320 -0.516 0.000 0.219 129 A C 1.738 179.334 177.584 0.020 0.000 1.163 129 A CA 1.188 53.280 52.037 0.091 0.000 0.646 129 A CB -0.705 18.321 19.000 0.042 0.000 0.806 129 A HN 0.281 nan 8.150 nan 0.000 0.448 130 A N -0.281 122.495 122.820 -0.072 0.000 3.201 130 A HA 0.629 4.640 4.320 -0.516 0.000 0.312 130 A C 0.122 177.543 177.584 -0.271 0.000 1.011 130 A CA -0.499 51.454 52.037 -0.141 0.000 0.987 130 A CB -0.427 18.466 19.000 -0.179 0.000 1.060 130 A HN 0.381 nan 8.150 nan 0.000 0.505 131 M N 0.987 120.441 119.600 -0.243 0.000 2.217 131 M HA 0.352 4.523 4.480 -0.516 0.000 0.354 131 M C 0.320 176.374 176.300 -0.411 0.000 1.225 131 M CA 0.463 55.435 55.300 -0.548 0.000 1.137 131 M CB -0.001 32.404 32.600 -0.324 0.000 1.576 131 M HN 0.657 nan 8.290 nan 0.000 0.461 132 Y N 0.231 120.159 120.300 -0.619 0.000 2.887 132 Y HA -0.450 3.781 4.550 -0.531 0.000 0.467 132 Y C 1.538 177.141 175.900 -0.494 0.000 1.192 132 Y CA 1.840 59.576 58.100 -0.606 0.000 2.535 132 Y CB -1.643 36.562 38.460 -0.424 0.000 1.225 132 Y HN 0.848 nan 8.280 nan 0.000 0.630 133 D N 0.353 120.691 120.400 -0.103 0.000 2.354 133 D HA -0.105 4.226 4.640 -0.516 0.000 0.216 133 D C 1.137 177.415 176.300 -0.037 0.000 0.970 133 D CA 1.796 55.789 54.000 -0.012 0.000 0.905 133 D CB -0.222 40.659 40.800 0.134 0.000 0.903 133 D HN 0.345 nan 8.370 nan 0.000 0.508 134 K N 0.296 120.648 120.400 -0.079 0.000 2.374 134 K HA 0.255 4.266 4.320 -0.516 0.000 0.196 134 K C 1.070 177.560 176.600 -0.184 0.000 1.023 134 K CA 0.109 56.341 56.287 -0.093 0.000 1.103 134 K CB 0.483 32.947 32.500 -0.059 0.000 0.848 134 K HN 0.236 nan 8.250 nan 0.000 0.528 135 G N 1.915 110.552 108.800 -0.272 0.000 2.636 135 G HA2 0.065 3.716 3.960 -0.516 0.000 0.246 135 G HA3 0.065 3.716 3.960 -0.516 0.000 0.246 135 G C -1.820 172.861 174.900 -0.365 0.000 1.216 135 G CA -0.873 43.994 45.100 -0.388 0.000 0.854 135 G HN -0.075 nan 8.290 nan 0.000 0.572 136 P HA -0.024 nan 4.420 nan 0.000 0.225 136 P C 0.575 177.624 177.300 -0.419 0.000 1.148 136 P CA 0.887 63.660 63.100 -0.546 0.000 0.779 136 P CB 0.101 31.304 31.700 -0.828 0.000 0.780 137 F N -0.966 118.714 119.950 -0.449 0.000 2.684 137 F HA 0.254 4.460 4.527 -0.535 0.000 0.298 137 F C 1.645 177.257 175.800 -0.312 0.000 1.120 137 F CA -0.867 56.813 58.000 -0.534 0.000 1.332 137 F CB -0.875 37.442 39.000 -1.139 0.000 0.986 137 F HN -0.074 nan 8.300 nan 0.000 0.524 138 R N -1.197 119.280 120.500 -0.039 0.000 2.328 138 R HA 0.000 4.031 4.340 -0.516 0.000 0.207 138 R C 0.712 177.062 176.300 0.083 0.000 1.056 138 R CA 1.292 57.408 56.100 0.027 0.000 1.016 138 R CB -0.654 29.642 30.300 -0.007 0.000 0.872 138 R HN 0.025 nan 8.270 nan 0.000 0.471 139 S N -0.272 115.486 115.700 0.095 0.000 2.568 139 S HA 0.199 4.360 4.470 -0.516 0.000 0.232 139 S C -0.424 174.319 174.600 0.237 0.000 0.975 139 S CA -0.414 57.875 58.200 0.148 0.000 0.949 139 S CB 0.304 63.584 63.200 0.132 0.000 0.829 139 S HN 0.265 nan 8.310 nan 0.000 0.479 140 K N 1.390 121.931 120.400 0.236 0.000 2.267 140 K HA 0.517 4.527 4.320 -0.516 0.000 0.246 140 K C -0.864 176.020 176.600 0.473 0.000 0.954 140 K CA -0.713 55.803 56.287 0.382 0.000 0.824 140 K CB 1.784 34.438 32.500 0.257 0.000 1.167 140 K HN -0.056 nan 8.250 nan 0.000 0.431 141 K N 1.142 121.814 120.400 0.453 0.000 2.376 141 K HA 0.510 4.521 4.320 -0.516 0.000 0.257 141 K C -1.107 175.636 176.600 0.239 0.000 0.939 141 K CA -0.558 55.892 56.287 0.271 0.000 0.809 141 K CB 2.052 34.517 32.500 -0.058 0.000 1.121 141 K HN 0.678 nan 8.250 nan 0.000 0.425 142 A N 2.029 124.884 122.820 0.058 0.000 2.299 142 A HA 0.830 4.841 4.320 -0.516 0.000 0.332 142 A C -1.210 176.416 177.584 0.071 0.000 1.131 142 A CA -0.755 51.209 52.037 -0.121 0.000 0.844 142 A CB 1.723 20.321 19.000 -0.670 0.000 1.251 142 A HN 0.466 nan 8.150 nan 0.000 0.486 143 V N 1.752 121.772 119.914 0.176 0.000 2.852 143 V HA 0.458 4.269 4.120 -0.516 0.000 0.300 143 V C -1.578 174.678 176.094 0.269 0.000 1.205 143 V CA -0.572 61.844 62.300 0.194 0.000 0.940 143 V CB 1.751 33.692 31.823 0.197 0.000 1.047 143 V HN 0.818 nan 8.190 nan 0.000 0.429 144 L N 4.829 126.155 121.223 0.172 0.000 2.275 144 L HA 0.599 4.630 4.340 -0.516 0.000 0.288 144 L C 0.277 177.091 176.870 -0.094 0.000 1.046 144 L CA -0.142 54.784 54.840 0.144 0.000 0.805 144 L CB 1.725 43.853 42.059 0.116 0.000 1.193 144 L HN 0.675 nan 8.230 nan 0.000 0.426 145 S N 5.076 120.650 115.700 -0.211 0.000 2.601 145 S HA 0.606 4.766 4.470 -0.516 0.000 0.312 145 S C -0.464 173.746 174.600 -0.651 0.000 1.107 145 S CA -0.545 57.361 58.200 -0.490 0.000 1.129 145 S CB -0.022 62.859 63.200 -0.533 0.000 0.982 145 S HN 0.415 nan 8.310 nan 0.000 0.469 146 I N 3.923 124.083 120.570 -0.684 0.000 2.562 146 I HA 0.491 4.352 4.170 -0.516 0.000 0.301 146 I C 0.381 176.177 176.117 -0.534 0.000 1.003 146 I CA -0.788 60.038 61.300 -0.789 0.000 1.127 146 I CB 2.345 39.902 38.000 -0.738 0.000 1.304 146 I HN 0.543 nan 8.210 nan 0.000 0.446 147 T N 0.704 115.014 114.554 -0.408 0.000 2.908 147 T HA 0.780 4.821 4.350 -0.516 0.000 0.290 147 T C -0.329 174.244 174.700 -0.212 0.000 1.034 147 T CA -0.621 61.331 62.100 -0.247 0.000 1.010 147 T CB 2.069 70.890 68.868 -0.077 0.000 1.068 147 T HN 0.783 nan 8.240 nan 0.000 0.481 148 T N -1.631 112.835 114.554 -0.147 0.000 2.865 148 T HA 0.694 4.735 4.350 -0.516 0.000 0.294 148 T C 1.192 175.899 174.700 0.011 0.000 1.119 148 T CA -0.286 61.767 62.100 -0.078 0.000 1.007 148 T CB 1.375 70.221 68.868 -0.036 0.000 1.225 148 T HN 0.813 nan 8.240 nan 0.000 0.515 149 G N -0.084 108.732 108.800 0.026 0.000 2.441 149 G HA2 0.411 4.062 3.960 -0.516 0.000 0.212 149 G HA3 0.411 4.062 3.960 -0.516 0.000 0.212 149 G C 0.805 175.797 174.900 0.153 0.000 1.164 149 G CA 0.092 45.227 45.100 0.057 0.000 0.811 149 G HN 1.117 nan 8.290 nan 0.000 0.535 150 G N 0.743 109.668 108.800 0.208 0.000 2.432 150 G HA2 0.397 4.047 3.960 -0.516 0.000 0.257 150 G HA3 0.397 4.047 3.960 -0.516 0.000 0.257 150 G C 0.513 175.578 174.900 0.275 0.000 1.238 150 G CA 0.502 45.750 45.100 0.247 0.000 0.838 150 G HN 0.655 nan 8.290 nan 0.000 0.547 151 S N 1.246 117.003 115.700 0.095 0.000 2.552 151 S HA 0.194 4.355 4.470 -0.516 0.000 0.289 151 S C 1.789 176.315 174.600 -0.124 0.000 1.304 151 S CA 0.109 58.315 58.200 0.009 0.000 1.063 151 S CB 1.331 64.484 63.200 -0.078 0.000 0.848 151 S HN 1.087 nan 8.310 nan 0.000 0.499 152 G N 1.883 110.460 108.800 -0.372 0.000 2.499 152 G HA2 -0.252 3.398 3.960 -0.516 0.000 0.221 152 G HA3 -0.252 3.398 3.960 -0.516 0.000 0.221 152 G C 1.558 176.157 174.900 -0.503 0.000 1.109 152 G CA 0.930 45.382 45.100 -1.079 0.000 0.749 152 G HN 1.171 nan 8.290 nan 0.000 0.568 153 S N -0.456 115.078 115.700 -0.276 0.000 2.515 153 S HA 0.122 4.283 4.470 -0.516 0.000 0.231 153 S C 2.185 176.664 174.600 -0.201 0.000 0.987 153 S CA 0.756 58.843 58.200 -0.190 0.000 0.936 153 S CB -0.196 62.919 63.200 -0.142 0.000 0.766 153 S HN 0.358 nan 8.310 nan 0.000 0.528 154 M N -0.426 119.012 119.600 -0.270 0.000 2.447 154 M HA 0.176 4.347 4.480 -0.516 0.000 0.264 154 M C 0.530 176.556 176.300 -0.457 0.000 1.095 154 M CA 0.888 55.943 55.300 -0.408 0.000 1.125 154 M CB -0.050 32.231 32.600 -0.532 0.000 1.389 154 M HN 0.352 nan 8.290 nan 0.000 0.459 155 Y N -0.216 120.052 120.300 -0.053 0.000 2.524 155 Y HA 0.177 4.423 4.550 -0.506 0.000 0.266 155 Y C 1.376 177.282 175.900 0.009 0.000 1.180 155 Y CA -0.771 57.359 58.100 0.051 0.000 1.244 155 Y CB -0.225 38.293 38.460 0.098 0.000 1.125 155 Y HN 0.060 nan 8.280 nan 0.000 0.524 156 S N -0.858 114.852 115.700 0.015 0.000 2.632 156 S HA 0.186 4.347 4.470 -0.516 0.000 0.267 156 S C 1.321 175.935 174.600 0.024 0.000 1.276 156 S CA -0.664 57.541 58.200 0.009 0.000 0.998 156 S CB 0.847 64.021 63.200 -0.044 0.000 0.953 156 S HN 0.340 nan 8.310 nan 0.000 0.547 157 L N 0.096 121.335 121.223 0.026 0.000 2.043 157 L HA -0.201 3.830 4.340 -0.516 0.000 0.212 157 L C 2.435 179.307 176.870 0.004 0.000 1.075 157 L CA 1.581 56.436 54.840 0.025 0.000 0.752 157 L CB -0.800 41.271 42.059 0.020 0.000 0.891 157 L HN 0.678 nan 8.230 nan 0.000 0.432 158 Q N -0.050 119.741 119.800 -0.015 0.000 2.451 158 Q HA 0.135 4.165 4.340 -0.516 0.000 0.206 158 Q C 0.996 176.963 176.000 -0.056 0.000 0.947 158 Q CA 0.256 56.040 55.803 -0.032 0.000 0.937 158 Q CB -0.064 28.653 28.738 -0.035 0.000 1.025 158 Q HN 0.427 nan 8.270 nan 0.000 0.511 159 G N 0.117 108.876 108.800 -0.068 0.000 2.594 159 G HA2 0.072 3.723 3.960 -0.516 0.000 0.243 159 G HA3 0.072 3.723 3.960 -0.516 0.000 0.243 159 G C 0.380 175.202 174.900 -0.131 0.000 1.229 159 G CA -0.518 44.504 45.100 -0.129 0.000 0.843 159 G HN 0.390 nan 8.290 nan 0.000 0.578 160 I N -0.023 120.416 120.570 -0.218 0.000 3.176 160 I HA -0.045 3.815 4.170 -0.516 0.000 0.275 160 I C 1.336 177.385 176.117 -0.114 0.000 1.298 160 I CA 0.456 61.646 61.300 -0.183 0.000 1.445 160 I CB 0.099 37.965 38.000 -0.223 0.000 1.075 160 I HN 0.487 nan 8.210 nan 0.000 0.482 161 H N 0.775 119.791 119.070 -0.089 0.000 2.595 161 H HA 0.366 4.614 4.556 -0.513 0.000 0.265 161 H C 1.084 176.465 175.328 0.088 0.000 0.953 161 H CA 0.683 56.742 56.048 0.019 0.000 1.197 161 H CB 0.117 29.824 29.762 -0.092 0.000 1.438 161 H HN 0.380 nan 8.280 nan 0.000 0.531 162 G N 1.168 110.053 108.800 0.141 0.000 2.707 162 G HA2 -0.231 3.420 3.960 -0.516 0.000 0.686 162 G HA3 -0.231 3.420 3.960 -0.516 0.000 0.686 162 G C -0.789 174.232 174.900 0.201 0.000 1.315 162 G CA -0.348 44.834 45.100 0.138 0.000 0.832 162 G HN 0.327 nan 8.290 nan 0.000 0.573 163 D N 0.309 120.799 120.400 0.150 0.000 2.570 163 D HA 0.174 4.504 4.640 -0.516 0.000 0.243 163 D C 1.703 178.146 176.300 0.239 0.000 1.171 163 D CA 0.513 54.611 54.000 0.164 0.000 0.879 163 D CB 0.678 41.544 40.800 0.110 0.000 1.143 163 D HN 0.685 nan 8.370 nan 0.000 0.511 164 M N 4.435 124.209 119.600 0.291 0.000 2.267 164 M HA -0.171 4.000 4.480 -0.516 0.000 0.263 164 M C 1.232 177.661 176.300 0.216 0.000 1.063 164 M CA 1.504 56.983 55.300 0.299 0.000 1.090 164 M CB -0.399 32.373 32.600 0.286 0.000 1.392 164 M HN 0.423 nan 8.290 nan 0.000 0.422 165 N N -0.247 118.566 118.700 0.188 0.000 2.149 165 N HA -0.146 4.285 4.740 -0.516 0.000 0.188 165 N C 1.634 177.277 175.510 0.222 0.000 1.019 165 N CA 1.929 55.086 53.050 0.179 0.000 0.857 165 N CB -0.201 38.369 38.487 0.138 0.000 0.997 165 N HN 0.350 nan 8.380 nan 0.000 0.426 166 V N 1.635 121.668 119.914 0.198 0.000 2.427 166 V HA -0.168 3.643 4.120 -0.516 0.000 0.248 166 V C 2.256 178.508 176.094 0.262 0.000 1.051 166 V CA 1.120 63.541 62.300 0.203 0.000 1.048 166 V CB -0.269 31.637 31.823 0.139 0.000 0.666 166 V HN 0.240 nan 8.190 nan 0.000 0.456 167 I N -0.580 120.141 120.570 0.253 0.000 2.315 167 I HA -0.208 3.652 4.170 -0.516 0.000 0.248 167 I C 2.134 178.386 176.117 0.226 0.000 1.117 167 I CA 1.464 62.919 61.300 0.258 0.000 1.404 167 I CB -0.100 38.081 38.000 0.301 0.000 1.071 167 I HN 0.255 nan 8.210 nan 0.000 0.419 168 L N -0.618 120.732 121.223 0.213 0.000 2.313 168 L HA -0.171 3.859 4.340 -0.516 0.000 0.214 168 L C 2.339 179.322 176.870 0.189 0.000 1.119 168 L CA 0.581 55.524 54.840 0.171 0.000 0.809 168 L CB -0.578 41.567 42.059 0.144 0.000 0.933 168 L HN 0.515 nan 8.230 nan 0.000 0.449 169 W N 2.967 124.327 121.300 0.101 0.000 2.301 169 W HA -0.211 4.172 4.660 -0.461 0.000 0.325 169 W C -0.742 175.825 176.519 0.079 0.000 1.250 169 W CA 2.011 59.421 57.345 0.108 0.000 1.261 169 W CB -1.581 27.936 29.460 0.095 0.000 1.157 169 W HN 0.119 nan 8.180 nan 0.000 0.473 170 P HA -0.243 nan 4.420 nan 0.000 0.216 170 P C 1.727 178.882 177.300 -0.243 0.000 1.154 170 P CA 2.625 65.654 63.100 -0.119 0.000 0.865 170 P CB -0.360 31.363 31.700 0.039 0.000 0.789 171 I N -1.149 119.320 120.570 -0.168 0.000 2.162 171 I HA -0.237 3.624 4.170 -0.516 0.000 0.238 171 I C 2.555 178.515 176.117 -0.261 0.000 1.076 171 I CA 1.489 62.658 61.300 -0.218 0.000 1.353 171 I CB -0.822 37.113 38.000 -0.108 0.000 1.063 171 I HN -0.068 nan 8.210 nan 0.000 0.408 172 Q N -0.142 119.552 119.800 -0.176 0.000 2.119 172 Q HA -0.168 3.863 4.340 -0.516 0.000 0.201 172 Q C 2.339 178.153 176.000 -0.310 0.000 0.972 172 Q CA 1.843 57.579 55.803 -0.112 0.000 0.847 172 Q CB -0.150 28.651 28.738 0.104 0.000 0.903 172 Q HN 0.422 nan 8.270 nan 0.000 0.433 173 S N -0.137 115.195 115.700 -0.613 0.000 2.339 173 S HA -0.007 4.154 4.470 -0.516 0.000 0.213 173 S C 1.998 176.364 174.600 -0.390 0.000 1.033 173 S CA 0.870 58.542 58.200 -0.879 0.000 0.950 173 S CB -0.630 61.506 63.200 -1.773 0.000 0.893 173 S HN 0.455 nan 8.310 nan 0.000 0.492 174 G N 1.787 110.314 108.800 -0.455 0.000 2.529 174 G HA2 -0.184 3.467 3.960 -0.516 0.000 0.219 174 G HA3 -0.184 3.467 3.960 -0.516 0.000 0.219 174 G C 1.373 176.103 174.900 -0.284 0.000 1.177 174 G CA 1.418 46.343 45.100 -0.292 0.000 0.773 174 G HN 0.564 nan 8.290 nan 0.000 0.573 175 I N -0.328 120.043 120.570 -0.332 0.000 2.499 175 I HA 0.113 3.974 4.170 -0.516 0.000 0.243 175 I C 2.675 178.722 176.117 -0.117 0.000 1.085 175 I CA 0.249 61.312 61.300 -0.395 0.000 1.422 175 I CB -0.231 37.248 38.000 -0.868 0.000 1.165 175 I HN 0.077 nan 8.210 nan 0.000 0.440 176 L N -0.048 121.117 121.223 -0.096 0.000 2.044 176 L HA -0.177 3.854 4.340 -0.516 0.000 0.205 176 L C 2.722 179.798 176.870 0.344 0.000 1.075 176 L CA 1.399 56.391 54.840 0.253 0.000 0.747 176 L CB -0.810 41.284 42.059 0.058 0.000 0.903 176 L HN 0.305 nan 8.230 nan 0.000 0.435 177 H N -0.370 118.674 119.070 -0.043 0.000 2.462 177 H HA -0.170 4.064 4.556 -0.537 0.000 0.292 177 H C 1.884 177.260 175.328 0.081 0.000 1.049 177 H CA 0.990 56.964 56.048 -0.124 0.000 1.334 177 H CB -0.034 29.231 29.762 -0.828 0.000 1.404 177 H HN 0.213 nan 8.280 nan 0.000 0.544 178 F N 0.197 120.037 119.950 -0.183 0.000 2.126 178 F HA -0.203 4.001 4.527 -0.538 0.000 0.299 178 F C 2.079 177.597 175.800 -0.471 0.000 1.096 178 F CA 1.439 59.076 58.000 -0.604 0.000 1.255 178 F CB -0.695 37.960 39.000 -0.574 0.000 0.997 178 F HN 0.206 nan 8.300 nan 0.000 0.479 179 C N 0.653 119.869 119.300 -0.139 0.000 2.511 179 C HA 0.320 4.470 4.460 -0.516 0.000 0.277 179 C C 2.133 176.886 174.990 -0.394 0.000 1.451 179 C CA 0.869 59.721 59.018 -0.277 0.000 1.735 179 C CB -1.283 26.435 27.740 -0.036 0.000 1.704 179 C HN 0.912 nan 8.230 nan 0.000 0.571 180 G N -0.727 107.907 108.800 -0.277 0.000 2.278 180 G HA2 -0.206 3.445 3.960 -0.516 0.000 0.210 180 G HA3 -0.206 3.445 3.960 -0.516 0.000 0.210 180 G C 0.100 175.023 174.900 0.038 0.000 1.000 180 G CA -0.464 44.512 45.100 -0.207 0.000 0.635 180 G HN 0.284 nan 8.290 nan 0.000 0.495 181 F N 2.484 122.529 119.950 0.158 0.000 2.623 181 F HA 0.268 4.579 4.527 -0.361 0.000 0.381 181 F C 1.379 177.333 175.800 0.256 0.000 1.081 181 F CA 0.810 58.949 58.000 0.232 0.000 1.293 181 F CB 0.420 39.589 39.000 0.281 0.000 1.006 181 F HN 0.223 nan 8.300 nan 0.000 0.578 182 Q N 2.560 122.639 119.800 0.466 0.000 2.331 182 Q HA 0.395 4.425 4.340 -0.516 0.000 0.257 182 Q C -0.894 175.282 176.000 0.293 0.000 0.957 182 Q CA -0.717 55.287 55.803 0.335 0.000 0.923 182 Q CB 1.586 30.439 28.738 0.191 0.000 1.212 182 Q HN 0.332 nan 8.270 nan 0.000 0.443 183 V N 5.055 125.158 119.914 0.315 0.000 2.432 183 V HA 0.187 3.998 4.120 -0.516 0.000 0.271 183 V C 0.389 176.584 176.094 0.168 0.000 1.046 183 V CA -0.263 62.183 62.300 0.244 0.000 0.945 183 V CB 0.241 32.260 31.823 0.326 0.000 0.992 183 V HN 0.651 nan 8.190 nan 0.000 0.471 184 L N 3.293 124.588 121.223 0.121 0.000 2.454 184 L HA 0.420 4.451 4.340 -0.516 0.000 0.256 184 L C 0.757 177.680 176.870 0.088 0.000 1.136 184 L CA -0.687 54.208 54.840 0.091 0.000 0.804 184 L CB 0.558 42.670 42.059 0.088 0.000 1.181 184 L HN 0.579 nan 8.230 nan 0.000 0.469 185 E N 2.378 122.622 120.200 0.073 0.000 2.415 185 E HA 0.040 4.080 4.350 -0.516 0.000 0.263 185 E C -2.164 174.466 176.600 0.050 0.000 0.995 185 E CA -1.428 55.006 56.400 0.057 0.000 0.915 185 E CB 0.242 29.972 29.700 0.050 0.000 0.951 185 E HN 0.257 nan 8.360 nan 0.000 0.449 186 P HA -0.044 nan 4.420 nan 0.000 0.271 186 P C -0.862 176.368 177.300 -0.117 0.000 1.226 186 P CA -0.180 62.893 63.100 -0.044 0.000 0.765 186 P CB 0.816 32.486 31.700 -0.050 0.000 0.835 187 Q N 3.642 123.310 119.800 -0.220 0.000 2.369 187 Q HA 0.228 4.259 4.340 -0.516 0.000 0.247 187 Q C -0.726 175.027 176.000 -0.411 0.000 1.083 187 Q CA 0.134 55.732 55.803 -0.342 0.000 0.905 187 Q CB -0.671 27.621 28.738 -0.743 0.000 1.305 187 Q HN 0.402 nan 8.270 nan 0.000 0.465 188 L N 3.421 124.435 121.223 -0.350 0.000 2.257 188 L HA 0.454 4.485 4.340 -0.516 0.000 0.290 188 L C 0.247 176.815 176.870 -0.504 0.000 1.044 188 L CA -0.743 53.786 54.840 -0.518 0.000 0.810 188 L CB 1.112 42.801 42.059 -0.616 0.000 1.193 188 L HN 0.539 nan 8.230 nan 0.000 0.425 189 T N 0.143 114.408 114.554 -0.481 0.000 3.053 189 T HA 0.393 4.434 4.350 -0.516 0.000 0.363 189 T C -0.289 174.262 174.700 -0.249 0.000 1.239 189 T CA -0.485 61.449 62.100 -0.277 0.000 1.071 189 T CB -0.156 68.628 68.868 -0.139 0.000 1.089 189 T HN 0.224 nan 8.240 nan 0.000 0.527 190 Y N 2.651 122.914 120.300 -0.061 0.000 2.457 190 Y HA 0.271 4.515 4.550 -0.510 0.000 0.341 190 Y C 1.699 177.590 175.900 -0.015 0.000 1.240 190 Y CA 0.441 58.527 58.100 -0.023 0.000 1.437 190 Y CB 0.567 39.044 38.460 0.028 0.000 1.328 190 Y HN 0.963 nan 8.280 nan 0.000 0.588 191 S N 0.259 116.085 115.700 0.209 0.000 3.367 191 S HA -0.290 3.871 4.470 -0.516 0.000 0.375 191 S C 0.920 175.548 174.600 0.046 0.000 0.962 191 S CA 0.592 58.885 58.200 0.156 0.000 1.229 191 S CB -1.849 61.468 63.200 0.196 0.000 0.905 191 S HN 0.696 nan 8.310 nan 0.000 0.482 192 I N 1.396 121.929 120.570 -0.061 0.000 2.657 192 I HA 0.064 3.925 4.170 -0.516 0.000 0.261 192 I C 2.063 178.037 176.117 -0.239 0.000 1.212 192 I CA 1.477 62.642 61.300 -0.224 0.000 1.453 192 I CB -0.837 36.984 38.000 -0.299 0.000 1.092 192 I HN 0.641 nan 8.210 nan 0.000 0.452 193 G N -1.413 107.274 108.800 -0.188 0.000 3.026 193 G HA2 -0.091 3.560 3.960 -0.516 0.000 0.208 193 G HA3 -0.091 3.560 3.960 -0.516 0.000 0.208 193 G C 1.152 175.715 174.900 -0.562 0.000 1.169 193 G CA 0.213 45.118 45.100 -0.325 0.000 0.788 193 G HN 0.518 nan 8.290 nan 0.000 0.533 194 H N -0.853 118.166 119.070 -0.084 0.000 3.622 194 H HA 0.098 4.345 4.556 -0.516 0.000 0.259 194 H C 0.343 175.626 175.328 -0.076 0.000 1.145 194 H CA 0.001 56.011 56.048 -0.065 0.000 1.178 194 H CB 0.567 30.304 29.762 -0.042 0.000 1.542 194 H HN 0.100 nan 8.280 nan 0.000 0.586 195 T N 4.727 119.260 114.554 -0.036 0.000 2.928 195 T HA 0.116 4.156 4.350 -0.516 0.000 0.305 195 T C -2.180 172.474 174.700 -0.076 0.000 1.035 195 T CA -0.732 61.325 62.100 -0.071 0.000 1.145 195 T CB 1.198 69.968 68.868 -0.164 0.000 0.963 195 T HN 0.090 nan 8.240 nan 0.000 0.545 196 P HA 0.254 nan 4.420 nan 0.000 0.272 196 P C 0.576 177.849 177.300 -0.045 0.000 1.230 196 P CA -0.401 62.678 63.100 -0.034 0.000 0.788 196 P CB 0.405 32.096 31.700 -0.016 0.000 0.949 197 A N 2.541 125.341 122.820 -0.033 0.000 1.917 197 A HA -0.255 3.756 4.320 -0.516 0.000 0.219 197 A C 1.793 179.373 177.584 -0.007 0.000 1.182 197 A CA 2.315 54.338 52.037 -0.023 0.000 0.633 197 A CB -1.444 17.549 19.000 -0.011 0.000 0.819 197 A HN 0.714 nan 8.150 nan 0.000 0.448 198 D N 0.305 120.703 120.400 -0.003 0.000 2.117 198 D HA -0.051 4.279 4.640 -0.516 0.000 0.197 198 D C 1.913 178.220 176.300 0.012 0.000 0.987 198 D CA 1.567 55.572 54.000 0.008 0.000 0.829 198 D CB -0.812 39.992 40.800 0.007 0.000 0.961 198 D HN 0.412 nan 8.370 nan 0.000 0.460 199 A N 1.000 123.819 122.820 -0.001 0.000 1.898 199 A HA -0.136 3.875 4.320 -0.516 0.000 0.216 199 A C 2.409 179.996 177.584 0.005 0.000 1.181 199 A CA 1.377 53.414 52.037 0.001 0.000 0.620 199 A CB -0.638 18.354 19.000 -0.014 0.000 0.819 199 A HN 0.138 nan 8.150 nan 0.000 0.442 200 R N -0.593 119.888 120.500 -0.032 0.000 2.103 200 R HA -0.113 3.918 4.340 -0.516 0.000 0.242 200 R C 1.962 178.354 176.300 0.154 0.000 1.142 200 R CA 1.752 57.831 56.100 -0.034 0.000 0.960 200 R CB -0.471 29.755 30.300 -0.124 0.000 0.858 200 R HN 0.587 nan 8.270 nan 0.000 0.439 201 I N 0.556 121.186 120.570 0.100 0.000 2.315 201 I HA -0.269 3.592 4.170 -0.516 0.000 0.248 201 I C 2.190 178.364 176.117 0.094 0.000 1.117 201 I CA 1.037 62.399 61.300 0.102 0.000 1.404 201 I CB -0.182 37.854 38.000 0.060 0.000 1.071 201 I HN 0.193 nan 8.210 nan 0.000 0.419 202 Q N 0.511 120.356 119.800 0.075 0.000 2.079 202 Q HA -0.111 3.920 4.340 -0.516 0.000 0.200 202 Q C 2.244 178.302 176.000 0.096 0.000 0.974 202 Q CA 1.540 57.385 55.803 0.069 0.000 0.840 202 Q CB -0.413 28.354 28.738 0.048 0.000 0.898 202 Q HN 0.551 nan 8.270 nan 0.000 0.430 203 I N 0.333 120.976 120.570 0.122 0.000 2.208 203 I HA -0.287 3.574 4.170 -0.516 0.000 0.245 203 I C 2.254 178.489 176.117 0.196 0.000 1.097 203 I CA 0.941 62.336 61.300 0.157 0.000 1.363 203 I CB -0.337 37.779 38.000 0.195 0.000 1.051 203 I HN 0.135 nan 8.210 nan 0.000 0.413 204 L N 0.205 121.552 121.223 0.207 0.000 2.017 204 L HA -0.233 3.798 4.340 -0.516 0.000 0.208 204 L C 2.656 179.603 176.870 0.128 0.000 1.073 204 L CA 1.343 56.267 54.840 0.140 0.000 0.745 204 L CB -0.482 41.626 42.059 0.082 0.000 0.894 204 L HN 0.190 nan 8.230 nan 0.000 0.432 205 E N 0.385 120.642 120.200 0.095 0.000 2.038 205 E HA -0.189 3.852 4.350 -0.516 0.000 0.195 205 E C 2.056 178.700 176.600 0.073 0.000 1.000 205 E CA 1.590 58.026 56.400 0.061 0.000 0.803 205 E CB -0.599 29.131 29.700 0.050 0.000 0.750 205 E HN 0.391 nan 8.360 nan 0.000 0.448 206 G N 0.251 109.115 108.800 0.106 0.000 2.446 206 G HA2 -0.300 3.351 3.960 -0.516 0.000 0.217 206 G HA3 -0.300 3.351 3.960 -0.516 0.000 0.217 206 G C 1.530 176.541 174.900 0.185 0.000 1.168 206 G CA 0.774 45.946 45.100 0.119 0.000 0.771 206 G HN 0.485 nan 8.290 nan 0.000 0.551 207 W N 1.489 122.770 121.300 -0.032 0.000 2.318 207 W HA -0.151 4.193 4.660 -0.528 0.000 0.313 207 W C 2.494 178.972 176.519 -0.069 0.000 1.221 207 W CA 1.389 58.698 57.345 -0.060 0.000 1.266 207 W CB 0.067 29.473 29.460 -0.090 0.000 1.150 207 W HN 0.202 nan 8.180 nan 0.000 0.496 208 K N 0.001 120.344 120.400 -0.095 0.000 2.147 208 K HA -0.199 3.812 4.320 -0.516 0.000 0.205 208 K C 2.037 178.525 176.600 -0.187 0.000 1.049 208 K CA 1.087 57.231 56.287 -0.238 0.000 0.936 208 K CB -0.277 32.145 32.500 -0.130 0.000 0.722 208 K HN -0.046 nan 8.250 nan 0.000 0.446 209 K N 1.172 121.525 120.400 -0.079 0.000 1.965 209 K HA -0.149 3.862 4.320 -0.516 0.000 0.214 209 K C 2.105 178.666 176.600 -0.065 0.000 1.046 209 K CA 1.226 57.486 56.287 -0.046 0.000 0.944 209 K CB -0.495 32.008 32.500 0.006 0.000 0.726 209 K HN 0.100 nan 8.250 nan 0.000 0.441 210 R N 1.015 121.494 120.500 -0.036 0.000 2.134 210 R HA -0.164 3.866 4.340 -0.516 0.000 0.248 210 R C 2.439 178.659 176.300 -0.133 0.000 1.143 210 R CA 1.715 57.798 56.100 -0.027 0.000 0.957 210 R CB -0.515 29.830 30.300 0.075 0.000 0.867 210 R HN 0.149 nan 8.270 nan 0.000 0.441 211 L N 0.550 121.570 121.223 -0.337 0.000 2.129 211 L HA -0.220 3.810 4.340 -0.516 0.000 0.212 211 L C 2.377 179.113 176.870 -0.223 0.000 1.087 211 L CA 1.660 56.235 54.840 -0.441 0.000 0.757 211 L CB -0.520 41.117 42.059 -0.703 0.000 0.896 211 L HN 0.395 nan 8.230 nan 0.000 0.434 212 E N 0.184 120.304 120.200 -0.133 0.000 2.097 212 E HA -0.204 3.836 4.350 -0.516 0.000 0.196 212 E C 0.783 177.419 176.600 0.060 0.000 1.000 212 E CA 1.268 57.652 56.400 -0.026 0.000 0.804 212 E CB 0.018 29.708 29.700 -0.016 0.000 0.740 212 E HN 0.533 nan 8.360 nan 0.000 0.454 213 N N -0.074 118.660 118.700 0.056 0.000 2.365 213 N HA 0.058 4.489 4.740 -0.516 0.000 0.257 213 N C 0.757 176.351 175.510 0.141 0.000 1.287 213 N CA 0.003 53.126 53.050 0.122 0.000 0.882 213 N CB 0.742 39.286 38.487 0.093 0.000 1.250 213 N HN 0.065 nan 8.380 nan 0.000 0.507 214 I N 0.127 120.762 120.570 0.107 0.000 2.423 214 I HA -0.160 3.701 4.170 -0.516 0.000 0.254 214 I C 1.840 178.090 176.117 0.220 0.000 1.151 214 I CA 1.338 62.699 61.300 0.101 0.000 1.421 214 I CB 0.029 38.017 38.000 -0.019 0.000 1.079 214 I HN 0.372 nan 8.210 nan 0.000 0.431 215 W N 0.641 122.024 121.300 0.138 0.000 2.678 215 W HA -0.078 4.270 4.660 -0.520 0.000 0.256 215 W C 1.062 177.661 176.519 0.133 0.000 1.280 215 W CA 0.686 58.142 57.345 0.186 0.000 1.345 215 W CB 0.078 29.718 29.460 0.301 0.000 1.118 215 W HN 0.198 nan 8.180 nan 0.000 0.629 216 D N 0.423 120.947 120.400 0.207 0.000 2.360 216 D HA 0.005 4.336 4.640 -0.516 0.000 0.210 216 D C 0.207 176.529 176.300 0.037 0.000 1.047 216 D CA 0.439 54.502 54.000 0.105 0.000 0.854 216 D CB 0.052 40.935 40.800 0.138 0.000 0.936 216 D HN 0.229 nan 8.370 nan 0.000 0.514 217 E N 0.644 120.865 120.200 0.035 0.000 2.425 217 E HA 0.062 4.102 4.350 -0.516 0.000 0.258 217 E C 0.500 177.098 176.600 -0.002 0.000 1.151 217 E CA 0.327 56.742 56.400 0.025 0.000 0.958 217 E CB 0.616 30.339 29.700 0.039 0.000 0.968 217 E HN -0.119 nan 8.360 nan 0.000 0.451 218 T N 2.295 116.857 114.554 0.013 0.000 2.771 218 T HA 0.264 4.305 4.350 -0.516 0.000 0.291 218 T C -2.267 172.448 174.700 0.024 0.000 0.954 218 T CA -2.136 59.972 62.100 0.014 0.000 1.045 218 T CB 0.804 69.685 68.868 0.022 0.000 0.917 218 T HN 0.190 nan 8.240 nan 0.000 0.484 219 P HA 0.193 nan 4.420 nan 0.000 0.272 219 P C 0.186 177.514 177.300 0.047 0.000 1.230 219 P CA -0.535 62.597 63.100 0.052 0.000 0.788 219 P CB 0.755 32.499 31.700 0.073 0.000 0.949 220 L N 1.043 122.284 121.223 0.029 0.000 2.482 220 L HA 0.038 4.069 4.340 -0.516 0.000 0.273 220 L C 0.841 177.603 176.870 -0.181 0.000 1.228 220 L CA -0.132 54.659 54.840 -0.082 0.000 0.827 220 L CB -0.381 41.590 42.059 -0.146 0.000 1.099 220 L HN 0.421 nan 8.230 nan 0.000 0.494 221 Y N 1.504 121.573 120.300 -0.384 0.000 2.326 221 Y HA 0.451 4.694 4.550 -0.511 0.000 0.337 221 Y C -0.847 174.692 175.900 -0.601 0.000 1.023 221 Y CA -0.479 57.421 58.100 -0.334 0.000 1.143 221 Y CB 0.585 38.949 38.460 -0.160 0.000 1.183 221 Y HN 0.168 nan 8.280 nan 0.000 0.485 222 F N 3.550 122.981 119.950 -0.864 0.000 2.563 222 F HA 0.675 4.893 4.527 -0.516 0.000 0.316 222 F C 0.041 175.403 175.800 -0.730 0.000 1.076 222 F CA -1.215 56.384 58.000 -0.668 0.000 0.921 222 F CB 1.530 40.088 39.000 -0.736 0.000 1.209 222 F HN 0.644 nan 8.300 nan 0.000 0.462 223 A N 3.769 126.581 122.820 -0.013 0.000 2.515 223 A HA 0.436 4.447 4.320 -0.516 0.000 0.263 223 A C -2.401 175.348 177.584 0.275 0.000 1.096 223 A CA -1.078 51.076 52.037 0.195 0.000 0.769 223 A CB -0.875 18.483 19.000 0.597 0.000 1.040 223 A HN 0.423 nan 8.150 nan 0.000 0.505 224 P HA 0.012 nan 4.420 nan 0.000 0.268 224 P C 1.150 178.659 177.300 0.348 0.000 1.208 224 P CA 0.467 63.712 63.100 0.241 0.000 0.777 224 P CB 0.682 32.493 31.700 0.186 0.000 0.875 225 S N 0.314 116.196 115.700 0.303 0.000 2.419 225 S HA -0.149 4.011 4.470 -0.516 0.000 0.233 225 S C 1.591 176.408 174.600 0.360 0.000 1.016 225 S CA 1.366 59.780 58.200 0.357 0.000 0.974 225 S CB -1.389 61.952 63.200 0.235 0.000 0.786 225 S HN 0.496 nan 8.310 nan 0.000 0.492 226 S N 1.509 117.344 115.700 0.224 0.000 2.595 226 S HA 0.182 4.342 4.470 -0.516 0.000 0.235 226 S C 1.437 176.081 174.600 0.074 0.000 0.974 226 S CA 0.434 58.717 58.200 0.139 0.000 0.942 226 S CB -0.727 62.530 63.200 0.095 0.000 0.766 226 S HN 0.573 nan 8.310 nan 0.000 0.536 227 L N -0.376 120.865 121.223 0.030 0.000 2.592 227 L HA 0.374 4.405 4.340 -0.516 0.000 0.227 227 L C -0.467 176.092 176.870 -0.519 0.000 1.127 227 L CA 0.132 54.788 54.840 -0.306 0.000 0.884 227 L CB -0.093 41.630 42.059 -0.559 0.000 1.065 227 L HN 0.278 nan 8.230 nan 0.000 0.457 228 F N -1.273 118.696 119.950 0.032 0.000 2.546 228 F HA 0.343 4.562 4.527 -0.513 0.000 0.320 228 F C 0.292 176.091 175.800 -0.002 0.000 1.076 228 F CA -1.333 56.682 58.000 0.025 0.000 0.928 228 F CB 0.953 40.001 39.000 0.080 0.000 1.189 228 F HN -0.209 nan 8.300 nan 0.000 0.465 229 D N 2.787 123.270 120.400 0.138 0.000 2.312 229 D HA 0.253 4.584 4.640 -0.516 0.000 0.252 229 D C 0.028 176.258 176.300 -0.117 0.000 1.150 229 D CA 0.193 54.190 54.000 -0.004 0.000 0.870 229 D CB 1.457 42.231 40.800 -0.043 0.000 1.153 229 D HN 0.467 nan 8.370 nan 0.000 0.457 230 L N 3.278 124.374 121.223 -0.212 0.000 3.084 230 L HA 0.185 4.216 4.340 -0.516 0.000 0.238 230 L C -0.194 176.094 176.870 -0.970 0.000 1.327 230 L CA -0.573 53.960 54.840 -0.512 0.000 1.094 230 L CB -0.609 41.446 42.059 -0.007 0.000 1.477 230 L HN 0.249 nan 8.230 nan 0.000 0.514 231 N N -1.903 116.149 118.700 -1.079 0.000 2.295 231 N HA 0.167 4.597 4.740 -0.516 0.000 0.293 231 N C 0.296 175.552 175.510 -0.423 0.000 1.040 231 N CA -0.866 51.829 53.050 -0.593 0.000 0.840 231 N CB 0.861 39.224 38.487 -0.206 0.000 1.468 231 N HN 0.001 nan 8.380 nan 0.000 0.478 232 F N 1.170 121.132 119.950 0.021 0.000 2.257 232 F HA -0.277 3.940 4.527 -0.517 0.000 0.302 232 F C 1.876 177.739 175.800 0.105 0.000 1.056 232 F CA 1.686 59.862 58.000 0.295 0.000 1.353 232 F CB 0.131 39.273 39.000 0.237 0.000 1.064 232 F HN 0.563 nan 8.300 nan 0.000 0.520 233 Q N 0.352 120.231 119.800 0.132 0.000 1.941 233 Q HA -0.105 3.926 4.340 -0.516 0.000 0.201 233 Q C 2.553 178.527 176.000 -0.042 0.000 0.982 233 Q CA 1.668 57.506 55.803 0.058 0.000 0.839 233 Q CB -1.304 27.463 28.738 0.048 0.000 0.904 233 Q HN 0.437 nan 8.270 nan 0.000 0.427 234 A N -0.189 122.588 122.820 -0.073 0.000 2.225 234 A HA 0.116 4.126 4.320 -0.516 0.000 0.215 234 A C 1.442 178.988 177.584 -0.062 0.000 1.164 234 A CA 1.398 53.393 52.037 -0.070 0.000 0.710 234 A CB -0.681 18.268 19.000 -0.085 0.000 0.780 234 A HN 0.575 nan 8.150 nan 0.000 0.473 235 G N -2.604 106.146 108.800 -0.084 0.000 2.143 235 G HA2 -0.242 3.409 3.960 -0.516 0.000 0.248 235 G HA3 -0.242 3.409 3.960 -0.516 0.000 0.248 235 G C 0.358 175.386 174.900 0.214 0.000 0.991 235 G CA -0.044 45.052 45.100 -0.008 0.000 0.689 235 G HN 0.969 nan 8.290 nan 0.000 0.522 236 F N -2.191 117.757 119.950 -0.003 0.000 3.067 236 F HA -0.194 4.025 4.527 -0.514 0.000 0.279 236 F C 1.118 176.992 175.800 0.123 0.000 0.945 236 F CA 1.065 59.100 58.000 0.060 0.000 0.948 236 F CB -1.607 37.409 39.000 0.026 0.000 0.898 236 F HN 0.418 nan 8.300 nan 0.000 0.746 237 L N 0.002 121.357 121.223 0.221 0.000 2.375 237 L HA 0.444 4.475 4.340 -0.516 0.000 0.268 237 L C 0.804 177.846 176.870 0.286 0.000 1.058 237 L CA -1.033 53.956 54.840 0.247 0.000 0.803 237 L CB 1.324 43.449 42.059 0.111 0.000 1.212 237 L HN 0.192 nan 8.230 nan 0.000 0.451 238 M N 2.602 122.328 119.600 0.210 0.000 2.356 238 M HA 0.058 4.229 4.480 -0.516 0.000 0.348 238 M C -0.017 176.200 176.300 -0.137 0.000 1.595 238 M CA 0.065 55.239 55.300 -0.209 0.000 1.095 238 M CB 0.016 32.404 32.600 -0.354 0.000 1.963 238 M HN 0.370 nan 8.290 nan 0.000 0.459 239 K N 3.727 124.039 120.400 -0.148 0.000 2.606 239 K HA -0.186 3.825 4.320 -0.516 0.000 0.279 239 K C 0.915 177.468 176.600 -0.080 0.000 0.961 239 K CA 0.366 56.601 56.287 -0.086 0.000 1.002 239 K CB 0.311 32.760 32.500 -0.085 0.000 0.871 239 K HN 0.665 nan 8.250 nan 0.000 0.508 240 K N 2.593 122.963 120.400 -0.050 0.000 1.985 240 K HA -0.226 3.784 4.320 -0.516 0.000 0.210 240 K C 1.451 178.024 176.600 -0.045 0.000 1.047 240 K CA 2.184 58.446 56.287 -0.042 0.000 0.932 240 K CB 0.013 32.496 32.500 -0.028 0.000 0.716 240 K HN 0.512 nan 8.250 nan 0.000 0.439 241 E N 0.636 120.811 120.200 -0.041 0.000 2.086 241 E HA -0.207 3.834 4.350 -0.516 0.000 0.200 241 E C 2.028 178.599 176.600 -0.048 0.000 1.012 241 E CA 1.622 58.000 56.400 -0.037 0.000 0.812 241 E CB -0.553 29.129 29.700 -0.030 0.000 0.743 241 E HN 0.097 nan 8.360 nan 0.000 0.453 242 V N 1.228 121.100 119.914 -0.070 0.000 2.287 242 V HA -0.340 3.471 4.120 -0.516 0.000 0.248 242 V C 2.354 178.395 176.094 -0.089 0.000 1.053 242 V CA 2.193 64.438 62.300 -0.092 0.000 1.027 242 V CB -0.670 31.059 31.823 -0.157 0.000 0.646 242 V HN 0.311 nan 8.190 nan 0.000 0.447 243 Q N -0.394 119.352 119.800 -0.090 0.000 2.014 243 Q HA -0.269 3.761 4.340 -0.516 0.000 0.207 243 Q C 2.125 178.096 176.000 -0.048 0.000 0.993 243 Q CA 1.946 57.706 55.803 -0.072 0.000 0.850 243 Q CB -0.461 28.242 28.738 -0.058 0.000 0.916 243 Q HN 0.633 nan 8.270 nan 0.000 0.417 244 D N 0.673 121.050 120.400 -0.040 0.000 2.158 244 D HA -0.168 4.162 4.640 -0.516 0.000 0.197 244 D C 1.678 177.961 176.300 -0.027 0.000 0.995 244 D CA 1.194 55.177 54.000 -0.029 0.000 0.846 244 D CB -0.141 40.644 40.800 -0.025 0.000 0.941 244 D HN 0.373 nan 8.370 nan 0.000 0.456 245 E N 0.334 120.516 120.200 -0.031 0.000 2.106 245 E HA -0.116 3.925 4.350 -0.516 0.000 0.192 245 E C 1.821 178.408 176.600 -0.022 0.000 0.984 245 E CA 0.550 56.935 56.400 -0.024 0.000 0.806 245 E CB 0.117 29.802 29.700 -0.025 0.000 0.750 245 E HN 0.245 nan 8.360 nan 0.000 0.458 246 E N 0.846 121.029 120.200 -0.028 0.000 2.347 246 E HA -0.099 3.942 4.350 -0.516 0.000 0.196 246 E C 1.548 178.137 176.600 -0.017 0.000 1.008 246 E CA 0.462 56.851 56.400 -0.019 0.000 0.852 246 E CB 0.012 29.696 29.700 -0.027 0.000 0.783 246 E HN 0.221 nan 8.360 nan 0.000 0.505 247 K N 0.842 121.229 120.400 -0.022 0.000 2.286 247 K HA -0.095 3.916 4.320 -0.516 0.000 0.203 247 K C 1.358 177.943 176.600 -0.024 0.000 1.045 247 K CA 0.849 57.123 56.287 -0.022 0.000 0.935 247 K CB 0.033 32.520 32.500 -0.021 0.000 0.737 247 K HN 0.059 nan 8.250 nan 0.000 0.460 248 N N 0.597 119.284 118.700 -0.021 0.000 2.353 248 N HA -0.016 4.415 4.740 -0.516 0.000 0.185 248 N C -0.149 175.347 175.510 -0.023 0.000 1.098 248 N CA 0.412 53.449 53.050 -0.022 0.000 0.872 248 N CB 0.451 38.929 38.487 -0.016 0.000 0.970 248 N HN 0.092 nan 8.380 nan 0.000 0.467 249 K N 1.531 121.922 120.400 -0.015 0.000 2.227 249 K HA 0.121 4.131 4.320 -0.516 0.000 0.280 249 K C 1.047 177.617 176.600 -0.050 0.000 1.041 249 K CA -0.203 56.083 56.287 -0.001 0.000 0.905 249 K CB 1.987 34.510 32.500 0.038 0.000 1.068 249 K HN -0.068 nan 8.250 nan 0.000 0.470 250 K N 2.616 122.942 120.400 -0.124 0.000 2.113 250 K HA -0.103 3.907 4.320 -0.516 0.000 0.208 250 K C -0.246 176.028 176.600 -0.544 0.000 1.047 250 K CA 1.459 57.506 56.287 -0.400 0.000 0.928 250 K CB 0.125 32.239 32.500 -0.642 0.000 0.716 250 K HN 0.330 nan 8.250 nan 0.000 0.446 251 F N -0.071 119.879 119.950 -0.000 0.000 2.470 251 F HA 0.418 4.636 4.527 -0.514 0.000 0.329 251 F C 1.065 176.881 175.800 0.027 0.000 1.072 251 F CA -0.909 57.098 58.000 0.011 0.000 0.989 251 F CB 1.166 40.166 39.000 0.000 0.000 1.193 251 F HN -0.061 nan 8.300 nan 0.000 0.481 252 G N 0.932 109.879 108.800 0.245 0.000 2.634 252 G HA2 0.294 3.945 3.960 -0.516 0.000 0.255 252 G HA3 0.294 3.945 3.960 -0.516 0.000 0.255 252 G C 0.690 175.708 174.900 0.197 0.000 1.205 252 G CA -0.528 44.683 45.100 0.185 0.000 0.884 252 G HN 0.743 nan 8.290 nan 0.000 0.549 253 L N -0.002 121.343 121.223 0.204 0.000 2.131 253 L HA 0.136 4.167 4.340 -0.516 0.000 0.206 253 L C 1.530 178.608 176.870 0.347 0.000 1.087 253 L CA 1.314 56.336 54.840 0.303 0.000 0.767 253 L CB -0.416 41.855 42.059 0.354 0.000 0.917 253 L HN 0.684 nan 8.230 nan 0.000 0.441 254 S N -3.628 112.204 115.700 0.220 0.000 2.727 254 S HA 0.286 4.447 4.470 -0.516 0.000 0.278 254 S C 0.517 175.041 174.600 -0.127 0.000 1.186 254 S CA -0.536 57.717 58.200 0.087 0.000 0.836 254 S CB 1.318 64.591 63.200 0.121 0.000 1.186 254 S HN -0.240 nan 8.310 nan 0.000 0.499 255 V N 1.101 120.815 119.914 -0.333 0.000 2.261 255 V HA 0.032 3.843 4.120 -0.516 0.000 0.246 255 V C 2.549 178.200 176.094 -0.738 0.000 1.047 255 V CA 2.376 64.413 62.300 -0.439 0.000 1.015 255 V CB -1.492 30.111 31.823 -0.366 0.000 0.642 255 V HN 1.076 nan 8.190 nan 0.000 0.446 256 G N -2.043 105.716 108.800 -1.734 0.000 2.920 256 G HA2 -0.077 3.573 3.960 -0.516 0.000 0.208 256 G HA3 -0.077 3.573 3.960 -0.516 0.000 0.208 256 G C 0.790 175.351 174.900 -0.565 0.000 1.159 256 G CA 0.119 44.485 45.100 -1.223 0.000 0.784 256 G HN 0.705 nan 8.290 nan 0.000 0.535 257 H N -1.084 117.729 119.070 -0.428 0.000 2.562 257 H HA 0.116 4.367 4.556 -0.509 0.000 0.249 257 H C 1.394 176.627 175.328 -0.159 0.000 1.195 257 H CA -0.379 55.548 56.048 -0.202 0.000 0.938 257 H CB 0.390 30.172 29.762 0.034 0.000 1.891 257 H HN 0.575 nan 8.280 nan 0.000 0.595 258 H N -0.436 118.654 119.070 0.035 0.000 2.543 258 H HA -0.041 4.205 4.556 -0.517 0.000 0.286 258 H C 1.155 176.508 175.328 0.042 0.000 1.037 258 H CA 0.573 56.639 56.048 0.029 0.000 1.250 258 H CB -0.408 29.344 29.762 -0.016 0.000 1.373 258 H HN 0.280 nan 8.280 nan 0.000 0.580 259 L N -0.142 121.057 121.223 -0.040 0.000 3.858 259 L HA -0.314 3.717 4.340 -0.516 0.000 0.425 259 L C 1.644 178.617 176.870 0.171 0.000 1.177 259 L CA 0.748 55.614 54.840 0.044 0.000 0.943 259 L CB -1.820 40.258 42.059 0.031 0.000 1.861 259 L HN 0.871 nan 8.230 nan 0.000 0.985 260 G N -1.741 107.333 108.800 0.458 0.000 2.205 260 G HA2 -0.316 3.335 3.960 -0.516 0.000 0.261 260 G HA3 -0.316 3.335 3.960 -0.516 0.000 0.261 260 G C 0.600 175.563 174.900 0.105 0.000 0.980 260 G CA 0.903 46.149 45.100 0.244 0.000 0.632 260 G HN 0.500 nan 8.290 nan 0.000 0.533 261 K N 0.354 120.828 120.400 0.124 0.000 2.761 261 K HA 0.625 4.635 4.320 -0.516 0.000 0.286 261 K C 0.649 177.274 176.600 0.042 0.000 1.019 261 K CA -0.194 56.117 56.287 0.041 0.000 1.070 261 K CB 0.243 32.760 32.500 0.029 0.000 1.387 261 K HN 0.105 nan 8.250 nan 0.000 0.509 262 S N 0.576 116.298 115.700 0.036 0.000 2.565 262 S HA 0.250 4.411 4.470 -0.516 0.000 0.274 262 S C 0.194 174.935 174.600 0.235 0.000 1.309 262 S CA -0.606 57.662 58.200 0.114 0.000 1.043 262 S CB 0.188 63.473 63.200 0.143 0.000 0.939 262 S HN 0.251 nan 8.310 nan 0.000 0.504 263 I N 3.931 124.603 120.570 0.170 0.000 2.416 263 I HA 0.219 4.079 4.170 -0.516 0.000 0.288 263 I C -2.161 174.032 176.117 0.126 0.000 1.051 263 I CA -2.198 59.190 61.300 0.147 0.000 1.375 263 I CB 0.379 38.422 38.000 0.071 0.000 1.407 263 I HN 0.301 nan 8.210 nan 0.000 0.516 264 P HA -0.028 nan 4.420 nan 0.000 0.262 264 P C -0.313 176.921 177.300 -0.110 0.000 1.182 264 P CA 0.191 63.201 63.100 -0.149 0.000 0.761 264 P CB 0.192 31.818 31.700 -0.123 0.000 0.795 265 T N 3.647 118.097 114.554 -0.173 0.000 2.923 265 T HA -0.078 3.963 4.350 -0.516 0.000 0.304 265 T C 0.408 175.078 174.700 -0.050 0.000 1.044 265 T CA 0.361 62.410 62.100 -0.085 0.000 1.141 265 T CB -0.433 68.376 68.868 -0.098 0.000 1.023 265 T HN 0.535 nan 8.240 nan 0.000 0.533 266 D N 1.854 122.252 120.400 -0.003 0.000 2.720 266 D HA -0.193 4.137 4.640 -0.516 0.000 0.229 266 D C 1.104 177.411 176.300 0.011 0.000 1.198 266 D CA 0.576 54.587 54.000 0.019 0.000 0.639 266 D CB -0.990 39.822 40.800 0.019 0.000 1.003 266 D HN 0.734 nan 8.370 nan 0.000 0.411 267 N N 0.234 118.943 118.700 0.016 0.000 2.223 267 N HA -0.199 4.231 4.740 -0.516 0.000 0.185 267 N C 1.277 176.789 175.510 0.003 0.000 1.016 267 N CA 1.369 54.427 53.050 0.014 0.000 0.863 267 N CB 0.209 38.722 38.487 0.042 0.000 0.983 267 N HN 0.160 nan 8.380 nan 0.000 0.429 268 Q N -0.802 119.035 119.800 0.062 0.000 2.282 268 Q HA 0.267 4.298 4.340 -0.516 0.000 0.206 268 Q C 1.147 177.186 176.000 0.065 0.000 0.878 268 Q CA 0.102 55.955 55.803 0.083 0.000 0.944 268 Q CB 0.823 29.688 28.738 0.211 0.000 1.100 268 Q HN 0.552 nan 8.270 nan 0.000 0.509 269 I N -0.856 119.744 120.570 0.049 0.000 3.565 269 I HA 0.063 3.923 4.170 -0.516 0.000 0.287 269 I C 0.286 176.420 176.117 0.029 0.000 1.193 269 I CA 0.282 61.608 61.300 0.044 0.000 1.402 269 I CB 0.591 38.627 38.000 0.061 0.000 1.284 269 I HN -0.208 nan 8.210 nan 0.000 0.454 270 K N 1.880 122.292 120.400 0.019 0.000 2.207 270 K HA 0.629 4.639 4.320 -0.516 0.000 0.255 270 K C -0.438 176.162 176.600 -0.000 0.000 0.941 270 K CA -0.417 55.876 56.287 0.011 0.000 0.825 270 K CB 2.100 34.603 32.500 0.005 0.000 1.119 270 K HN 0.014 nan 8.250 nan 0.000 0.430 271 A N 2.817 125.640 122.820 0.006 0.000 2.262 271 A HA 0.318 4.329 4.320 -0.516 0.000 0.273 271 A C 0.086 177.664 177.584 -0.010 0.000 1.202 271 A CA -0.108 51.932 52.037 0.005 0.000 0.811 271 A CB 0.262 19.273 19.000 0.017 0.000 1.159 271 A HN 0.645 nan 8.150 nan 0.000 0.505 272 R N 0.076 120.568 120.500 -0.013 0.000 2.441 272 R HA 0.243 4.274 4.340 -0.516 0.000 0.284 272 R C 0.463 176.744 176.300 -0.032 0.000 1.070 272 R CA -0.380 55.693 56.100 -0.044 0.000 1.047 272 R CB 0.904 31.161 30.300 -0.071 0.000 1.016 272 R HN 0.785 nan 8.270 nan 0.000 0.477 273 K N 0.000 120.374 120.400 -0.043 0.000 2.780 273 K HA 0.000 4.011 4.320 -0.516 0.000 0.191 273 K CA 0.000 56.270 56.287 -0.029 0.000 0.838 273 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 273 K HN 0.000 nan 8.250 nan 0.000 0.543