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 1v8z_1_B DATA FIRST_RESID 1 DATA SEQUENCE MWFGEFGGQY VPETLIEPLK ELEKAYKRFK DDEEFNRQLN YYLKTWAGRP DATA SEQUENCE TPLYYAKRLT EKIGGAKIYL KREDLVHGGA HKTNNAIGQA LLAKFMGKTR DATA SEQUENCE LIAETGAGQH GVATAMAGAL LGMKVDIYMG AEDVERQKMN VFRMKLLGAN DATA SEQUENCE VIPVNSGSRT LKDAINEALR DWVATFEYTH YLIGSVVGPH PYPTIVRDFQ DATA SEQUENCE SVIGREAKAQ ILEAEGQLPD VIVACVGGGS NAMGIFYPFV NDKKVKLVGV DATA SEQUENCE EAGGKGLESG KHSASLNAGQ VGVFHGMLSY FLQDEEGQIK PTHSIAPGLD DATA SEQUENCE YPGVGPEHAY LKKIQRAEYV TVTDEEALKA FHELSRTEGI IPALESAHAV DATA SEQUENCE AYAMKLAKEM SRDEIIIVNL SGRGDKDLDI VLKVSGN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.810 176.300 -0.816 0.000 1.140 1 M CA 0.000 54.817 55.300 -0.805 0.000 0.988 1 M CB 0.000 31.994 32.600 -1.009 0.000 1.302 2 W N 0.777 121.804 121.300 -0.454 0.000 2.785 2 W HA 0.567 5.228 4.660 0.001 0.000 0.333 2 W C -1.351 174.824 176.519 -0.573 0.000 1.062 2 W CA -0.380 56.769 57.345 -0.327 0.000 1.233 2 W CB 0.959 30.313 29.460 -0.177 0.000 1.413 2 W HN -0.036 nan 8.180 nan 0.000 0.489 3 F N 3.430 123.465 119.950 0.141 0.000 2.363 3 F HA 0.582 5.110 4.527 0.002 0.000 0.366 3 F C 1.020 176.726 175.800 -0.157 0.000 1.083 3 F CA -0.147 57.726 58.000 -0.212 0.000 1.176 3 F CB 0.563 39.526 39.000 -0.063 0.000 1.432 3 F HN 0.691 nan 8.300 nan 0.000 0.482 4 G N 2.509 111.226 108.800 -0.137 0.000 2.531 4 G HA2 -0.299 3.662 3.960 0.002 0.000 0.274 4 G HA3 -0.299 3.662 3.960 0.002 0.000 0.274 4 G C 0.996 175.945 174.900 0.082 0.000 1.159 4 G CA 0.318 45.516 45.100 0.164 0.000 0.969 4 G HN 0.577 nan 8.290 nan 0.000 0.554 5 E N 0.799 120.926 120.200 -0.123 0.000 2.479 5 E HA 0.251 4.602 4.350 0.002 0.000 0.193 5 E C 0.119 176.668 176.600 -0.085 0.000 1.049 5 E CA 0.183 56.422 56.400 -0.268 0.000 0.870 5 E CB 0.089 29.508 29.700 -0.469 0.000 0.944 5 E HN 0.358 nan 8.360 nan 0.000 0.492 6 F N 0.898 121.164 119.950 0.526 0.000 2.399 6 F HA 0.607 5.135 4.527 0.001 0.000 0.334 6 F C 1.379 177.516 175.800 0.562 0.000 1.097 6 F CA 0.389 58.706 58.000 0.528 0.000 1.076 6 F CB 1.807 41.053 39.000 0.410 0.000 1.162 6 F HN 0.141 nan 8.300 nan 0.000 0.495 7 G N 0.407 109.534 108.800 0.545 0.000 2.348 7 G HA2 0.460 4.421 3.960 0.002 0.000 0.199 7 G HA3 0.460 4.421 3.960 0.002 0.000 0.199 7 G C -0.105 174.595 174.900 -0.333 0.000 1.235 7 G CA -0.014 45.179 45.100 0.155 0.000 1.264 7 G HN 1.847 nan 8.290 nan 0.000 0.543 8 G N -1.299 106.794 108.800 -1.178 0.000 2.627 8 G HA2 0.308 4.269 3.960 0.002 0.000 0.214 8 G HA3 0.308 4.269 3.960 0.002 0.000 0.214 8 G C -0.193 174.386 174.900 -0.534 0.000 1.331 8 G CA 0.727 45.020 45.100 -1.346 0.000 0.891 8 G HN 1.461 nan 8.290 nan 0.000 0.539 9 Q N -0.350 119.132 119.800 -0.529 0.000 2.805 9 Q HA 0.293 4.634 4.340 0.002 0.000 0.360 9 Q C -1.086 174.773 176.000 -0.234 0.000 0.832 9 Q CA -0.281 55.381 55.803 -0.236 0.000 1.020 9 Q CB 0.832 29.472 28.738 -0.163 0.000 1.444 9 Q HN 0.503 nan 8.270 nan 0.000 0.391 10 Y N 1.041 121.371 120.300 0.051 0.000 2.518 10 Y HA 0.121 4.673 4.550 0.002 0.000 0.337 10 Y C 0.579 176.516 175.900 0.062 0.000 1.261 10 Y CA -0.329 57.816 58.100 0.075 0.000 1.856 10 Y CB -0.185 38.336 38.460 0.100 0.000 1.798 10 Y HN 0.099 nan 8.280 nan 0.000 0.440 11 V N -0.225 119.753 119.914 0.106 0.000 3.130 11 V HA 0.762 4.883 4.120 0.002 0.000 0.310 11 V C -2.709 173.417 176.094 0.052 0.000 1.158 11 V CA -3.172 59.181 62.300 0.088 0.000 1.029 11 V CB 1.796 33.672 31.823 0.089 0.000 1.057 11 V HN 0.118 nan 8.190 nan 0.000 0.436 12 P HA 0.253 nan 4.420 nan 0.000 0.270 12 P C 0.558 177.855 177.300 -0.004 0.000 1.223 12 P CA -0.006 63.105 63.100 0.019 0.000 0.785 12 P CB 0.632 32.339 31.700 0.013 0.000 0.923 13 E N 0.671 120.866 120.200 -0.008 0.000 2.160 13 E HA -0.204 4.147 4.350 0.002 0.000 0.195 13 E C 1.584 178.153 176.600 -0.052 0.000 0.991 13 E CA 2.185 58.570 56.400 -0.025 0.000 0.810 13 E CB -0.820 28.871 29.700 -0.015 0.000 0.742 13 E HN 0.627 nan 8.360 nan 0.000 0.466 14 T N -1.475 113.051 114.554 -0.047 0.000 2.803 14 T HA -0.173 4.178 4.350 0.002 0.000 0.269 14 T C 1.783 176.384 174.700 -0.164 0.000 1.052 14 T CA 1.416 63.475 62.100 -0.068 0.000 1.136 14 T CB -0.327 68.523 68.868 -0.030 0.000 0.864 14 T HN 0.201 nan 8.240 nan 0.000 0.467 15 L N -0.126 121.008 121.223 -0.149 0.000 2.558 15 L HA 0.230 4.571 4.340 0.002 0.000 0.225 15 L C 2.203 178.936 176.870 -0.229 0.000 1.128 15 L CA -0.155 54.549 54.840 -0.227 0.000 0.868 15 L CB -0.264 41.767 42.059 -0.045 0.000 1.006 15 L HN 0.183 nan 8.230 nan 0.000 0.454 16 I N 0.264 120.735 120.570 -0.165 0.000 2.286 16 I HA -0.266 3.905 4.170 0.002 0.000 0.248 16 I C 2.426 178.427 176.117 -0.194 0.000 1.115 16 I CA 1.428 62.649 61.300 -0.132 0.000 1.392 16 I CB -0.747 37.201 38.000 -0.087 0.000 1.065 16 I HN 0.429 nan 8.210 nan 0.000 0.418 17 E N 1.710 121.740 120.200 -0.284 0.000 2.007 17 E HA -0.182 4.169 4.350 0.002 0.000 0.194 17 E C -0.558 175.752 176.600 -0.483 0.000 0.999 17 E CA 1.727 57.929 56.400 -0.330 0.000 0.811 17 E CB -0.733 28.765 29.700 -0.336 0.000 0.762 17 E HN 0.230 nan 8.360 nan 0.000 0.450 18 P HA -0.178 nan 4.420 nan 0.000 0.218 18 P C 1.571 178.684 177.300 -0.312 0.000 1.148 18 P CA 1.286 63.820 63.100 -0.944 0.000 0.822 18 P CB -0.102 30.476 31.700 -1.870 0.000 0.784 19 L N 0.187 121.286 121.223 -0.207 0.000 2.093 19 L HA -0.132 4.209 4.340 0.002 0.000 0.208 19 L C 2.886 179.748 176.870 -0.013 0.000 1.085 19 L CA 1.747 56.607 54.840 0.033 0.000 0.755 19 L CB -0.835 41.261 42.059 0.062 0.000 0.904 19 L HN 0.070 nan 8.230 nan 0.000 0.435 20 K N -0.634 119.730 120.400 -0.060 0.000 2.103 20 K HA -0.125 4.196 4.320 0.002 0.000 0.204 20 K C 1.741 178.328 176.600 -0.020 0.000 1.052 20 K CA 0.912 57.178 56.287 -0.034 0.000 0.945 20 K CB -0.174 32.297 32.500 -0.048 0.000 0.722 20 K HN 0.109 nan 8.250 nan 0.000 0.443 21 E N 1.375 121.559 120.200 -0.027 0.000 2.051 21 E HA -0.181 4.170 4.350 0.002 0.000 0.192 21 E C 2.087 178.720 176.600 0.054 0.000 0.991 21 E CA 1.004 57.416 56.400 0.020 0.000 0.799 21 E CB -0.430 29.299 29.700 0.048 0.000 0.748 21 E HN 0.288 nan 8.360 nan 0.000 0.449 22 L N 1.764 123.037 121.223 0.084 0.000 2.012 22 L HA -0.195 4.146 4.340 0.002 0.000 0.210 22 L C 2.300 179.183 176.870 0.022 0.000 1.073 22 L CA 2.149 57.047 54.840 0.097 0.000 0.748 22 L CB -0.587 41.546 42.059 0.123 0.000 0.891 22 L HN 0.125 nan 8.230 nan 0.000 0.431 23 E N -0.588 119.601 120.200 -0.017 0.000 2.077 23 E HA -0.305 4.046 4.350 0.002 0.000 0.193 23 E C 2.284 178.893 176.600 0.016 0.000 0.989 23 E CA 1.477 57.869 56.400 -0.013 0.000 0.800 23 E CB -0.138 29.568 29.700 0.010 0.000 0.746 23 E HN 0.551 nan 8.360 nan 0.000 0.452 24 K N 0.031 120.427 120.400 -0.007 0.000 2.026 24 K HA -0.149 4.172 4.320 0.002 0.000 0.208 24 K C 2.076 178.617 176.600 -0.099 0.000 1.048 24 K CA 1.230 57.489 56.287 -0.047 0.000 0.929 24 K CB -0.214 32.260 32.500 -0.042 0.000 0.713 24 K HN 0.158 nan 8.250 nan 0.000 0.439 25 A N 0.247 123.030 122.820 -0.062 0.000 1.908 25 A HA -0.212 4.109 4.320 0.002 0.000 0.218 25 A C 2.070 179.590 177.584 -0.106 0.000 1.181 25 A CA 1.530 53.502 52.037 -0.110 0.000 0.627 25 A CB -0.894 18.157 19.000 0.084 0.000 0.818 25 A HN 0.603 nan 8.150 nan 0.000 0.445 26 Y N 0.482 120.704 120.300 -0.131 0.000 2.314 26 Y HA -0.090 4.461 4.550 0.002 0.000 0.293 26 Y C 2.136 177.938 175.900 -0.164 0.000 1.129 26 Y CA 1.645 59.655 58.100 -0.151 0.000 1.201 26 Y CB 0.029 38.383 38.460 -0.176 0.000 0.999 26 Y HN 0.125 nan 8.280 nan 0.000 0.541 27 K N 0.759 121.040 120.400 -0.197 0.000 2.026 27 K HA -0.178 4.143 4.320 0.002 0.000 0.208 27 K C 2.160 178.583 176.600 -0.295 0.000 1.048 27 K CA 2.018 58.163 56.287 -0.237 0.000 0.929 27 K CB -0.347 32.080 32.500 -0.121 0.000 0.713 27 K HN 0.554 nan 8.250 nan 0.000 0.439 28 R N -0.474 119.825 120.500 -0.335 0.000 2.057 28 R HA 0.027 4.368 4.340 0.002 0.000 0.229 28 R C 2.388 178.501 176.300 -0.312 0.000 1.136 28 R CA 1.287 57.169 56.100 -0.363 0.000 0.952 28 R CB -0.998 28.990 30.300 -0.520 0.000 0.848 28 R HN 0.061 nan 8.270 nan 0.000 0.430 29 F N 1.933 121.715 119.950 -0.280 0.000 2.407 29 F HA 0.032 4.559 4.527 0.002 0.000 0.299 29 F C 2.638 178.137 175.800 -0.503 0.000 1.097 29 F CA 0.527 58.277 58.000 -0.417 0.000 1.422 29 F CB -0.092 38.485 39.000 -0.704 0.000 1.067 29 F HN 0.062 nan 8.300 nan 0.000 0.539 30 K N 0.636 120.761 120.400 -0.458 0.000 2.107 30 K HA -0.250 4.071 4.320 0.002 0.000 0.211 30 K C 0.610 177.122 176.600 -0.146 0.000 1.049 30 K CA 2.227 58.189 56.287 -0.542 0.000 0.927 30 K CB -0.155 31.816 32.500 -0.882 0.000 0.714 30 K HN 0.234 nan 8.250 nan 0.000 0.452 31 D N 0.271 120.615 120.400 -0.093 0.000 2.479 31 D HA 0.010 4.651 4.640 0.002 0.000 0.218 31 D C -0.538 175.804 176.300 0.070 0.000 1.177 31 D CA -0.147 53.857 54.000 0.006 0.000 0.830 31 D CB 0.179 40.964 40.800 -0.026 0.000 1.014 31 D HN 0.262 nan 8.370 nan 0.000 0.503 32 D N 1.474 121.950 120.400 0.126 0.000 2.414 32 D HA -0.054 4.587 4.640 0.002 0.000 0.242 32 D C 1.191 177.610 176.300 0.198 0.000 1.129 32 D CA 0.252 54.373 54.000 0.201 0.000 0.885 32 D CB 1.271 42.297 40.800 0.378 0.000 1.198 32 D HN -0.102 nan 8.370 nan 0.000 0.437 33 E N 1.460 121.755 120.200 0.159 0.000 2.285 33 E HA -0.144 4.207 4.350 0.002 0.000 0.194 33 E C 1.009 177.687 176.600 0.130 0.000 0.997 33 E CA 0.341 56.815 56.400 0.123 0.000 0.845 33 E CB 0.302 30.054 29.700 0.088 0.000 0.782 33 E HN 0.471 nan 8.360 nan 0.000 0.491 34 E N 0.012 120.327 120.200 0.193 0.000 2.086 34 E HA -0.127 4.224 4.350 0.002 0.000 0.190 34 E C 1.538 178.274 176.600 0.226 0.000 0.975 34 E CA 0.681 57.206 56.400 0.209 0.000 0.813 34 E CB -0.428 29.431 29.700 0.266 0.000 0.768 34 E HN 0.280 nan 8.360 nan 0.000 0.457 35 F N 1.480 121.450 119.950 0.034 0.000 2.102 35 F HA -0.135 4.393 4.527 0.001 0.000 0.298 35 F C 1.811 177.481 175.800 -0.217 0.000 1.105 35 F CA 1.802 59.521 58.000 -0.469 0.000 1.239 35 F CB -0.326 38.258 39.000 -0.693 0.000 0.991 35 F HN 0.062 nan 8.300 nan 0.000 0.474 36 N N 0.363 119.032 118.700 -0.052 0.000 2.244 36 N HA -0.176 4.565 4.740 0.002 0.000 0.183 36 N C 2.110 177.567 175.510 -0.089 0.000 1.016 36 N CA 0.944 53.949 53.050 -0.076 0.000 0.866 36 N CB -0.434 38.103 38.487 0.083 0.000 0.980 36 N HN 0.385 nan 8.380 nan 0.000 0.430 37 R N 1.440 121.915 120.500 -0.042 0.000 2.073 37 R HA -0.080 4.261 4.340 0.002 0.000 0.234 37 R C 1.972 178.240 176.300 -0.053 0.000 1.134 37 R CA 1.278 57.363 56.100 -0.025 0.000 0.952 37 R CB 0.057 30.353 30.300 -0.007 0.000 0.850 37 R HN 0.311 nan 8.270 nan 0.000 0.433 38 Q N 0.198 119.937 119.800 -0.101 0.000 2.046 38 Q HA -0.173 4.168 4.340 0.002 0.000 0.200 38 Q C 2.202 178.181 176.000 -0.035 0.000 0.975 38 Q CA 1.277 57.019 55.803 -0.102 0.000 0.836 38 Q CB -0.161 28.585 28.738 0.013 0.000 0.896 38 Q HN 0.236 nan 8.270 nan 0.000 0.428 39 L N 1.779 122.862 121.223 -0.234 0.000 2.012 39 L HA -0.218 4.123 4.340 0.002 0.000 0.210 39 L C 1.625 178.477 176.870 -0.029 0.000 1.073 39 L CA 1.818 56.530 54.840 -0.213 0.000 0.748 39 L CB -0.638 41.141 42.059 -0.466 0.000 0.891 39 L HN 0.180 nan 8.230 nan 0.000 0.431 40 N N -1.585 117.097 118.700 -0.030 0.000 2.309 40 N HA -0.230 4.511 4.740 0.002 0.000 0.182 40 N C 1.809 177.335 175.510 0.027 0.000 1.018 40 N CA 1.507 54.565 53.050 0.015 0.000 0.876 40 N CB -0.457 38.040 38.487 0.017 0.000 0.972 40 N HN 0.600 nan 8.380 nan 0.000 0.434 41 Y N 0.688 120.914 120.300 -0.122 0.000 2.133 41 Y HA -0.206 4.345 4.550 0.002 0.000 0.287 41 Y C 1.950 177.760 175.900 -0.150 0.000 1.134 41 Y CA 1.513 59.497 58.100 -0.193 0.000 1.133 41 Y CB -0.611 37.632 38.460 -0.363 0.000 0.987 41 Y HN -0.039 nan 8.280 nan 0.000 0.502 42 Y N -0.935 119.370 120.300 0.009 0.000 2.242 42 Y HA -0.212 4.339 4.550 0.002 0.000 0.291 42 Y C 2.279 178.205 175.900 0.043 0.000 1.137 42 Y CA 0.580 58.656 58.100 -0.040 0.000 1.181 42 Y CB -0.340 38.113 38.460 -0.012 0.000 0.989 42 Y HN 0.184 nan 8.280 nan 0.000 0.527 43 L N 0.770 122.099 121.223 0.176 0.000 2.083 43 L HA -0.215 4.126 4.340 0.002 0.000 0.209 43 L C 2.321 179.234 176.870 0.072 0.000 1.083 43 L CA 1.749 56.670 54.840 0.135 0.000 0.752 43 L CB -0.918 41.189 42.059 0.080 0.000 0.899 43 L HN 0.197 nan 8.230 nan 0.000 0.433 44 K N -1.114 119.286 120.400 -0.000 0.000 2.005 44 K HA -0.114 4.207 4.320 0.002 0.000 0.206 44 K C 1.955 178.505 176.600 -0.083 0.000 1.044 44 K CA 1.691 57.952 56.287 -0.044 0.000 0.942 44 K CB -0.058 32.404 32.500 -0.063 0.000 0.727 44 K HN 0.421 nan 8.250 nan 0.000 0.439 45 T N -2.758 111.683 114.554 -0.188 0.000 3.043 45 T HA -0.077 4.274 4.350 0.002 0.000 0.263 45 T C 1.525 176.202 174.700 -0.039 0.000 1.094 45 T CA 0.330 62.317 62.100 -0.189 0.000 1.127 45 T CB -0.165 68.457 68.868 -0.411 0.000 0.905 45 T HN 0.545 nan 8.240 nan 0.000 0.490 46 W N 1.082 122.281 121.300 -0.169 0.000 2.777 46 W HA 0.626 5.287 4.660 0.002 0.000 0.260 46 W C 2.307 178.765 176.519 -0.103 0.000 1.194 46 W CA 0.268 57.543 57.345 -0.118 0.000 1.447 46 W CB 0.175 29.638 29.460 0.006 0.000 1.009 46 W HN 0.212 nan 8.180 nan 0.000 0.613 47 A N -0.215 122.655 122.820 0.084 0.000 2.095 47 A HA 0.414 4.735 4.320 0.002 0.000 0.212 47 A C 1.683 179.236 177.584 -0.052 0.000 1.162 47 A CA 1.083 53.104 52.037 -0.028 0.000 0.753 47 A CB -0.887 18.194 19.000 0.134 0.000 0.840 47 A HN 0.828 nan 8.150 nan 0.000 0.468 48 G N -0.405 108.368 108.800 -0.044 0.000 2.149 48 G HA2 -0.219 3.742 3.960 0.002 0.000 0.235 48 G HA3 -0.219 3.742 3.960 0.002 0.000 0.235 48 G C 0.134 175.031 174.900 -0.006 0.000 1.018 48 G CA 0.120 45.194 45.100 -0.042 0.000 0.728 48 G HN 0.562 nan 8.290 nan 0.000 0.508 49 R N 0.622 121.131 120.500 0.015 0.000 2.531 49 R HA 0.425 4.766 4.340 0.002 0.000 0.273 49 R C -1.910 174.404 176.300 0.022 0.000 1.070 49 R CA -1.095 55.023 56.100 0.031 0.000 1.112 49 R CB 0.765 31.094 30.300 0.049 0.000 1.049 49 R HN 0.254 nan 8.270 nan 0.000 0.508 50 P HA 0.066 nan 4.420 nan 0.000 0.277 50 P C -0.508 176.819 177.300 0.046 0.000 1.240 50 P CA -0.352 62.775 63.100 0.046 0.000 0.798 50 P CB 0.951 32.680 31.700 0.049 0.000 0.979 51 T N -0.987 113.602 114.554 0.058 0.000 2.918 51 T HA 0.495 4.846 4.350 0.002 0.000 0.283 51 T C -2.185 172.560 174.700 0.075 0.000 1.001 51 T CA -1.957 60.178 62.100 0.059 0.000 1.041 51 T CB 0.607 69.513 68.868 0.064 0.000 1.028 51 T HN 0.304 nan 8.240 nan 0.000 0.511 52 P HA 0.405 nan 4.420 nan 0.000 0.279 52 P C -1.146 176.245 177.300 0.151 0.000 1.276 52 P CA -0.806 62.361 63.100 0.111 0.000 0.801 52 P CB 0.702 32.469 31.700 0.111 0.000 1.127 53 L N 1.505 122.841 121.223 0.188 0.000 2.316 53 L HA 0.442 4.783 4.340 0.002 0.000 0.280 53 L C -1.193 175.881 176.870 0.341 0.000 1.006 53 L CA -0.948 54.040 54.840 0.246 0.000 0.836 53 L CB 0.510 42.690 42.059 0.201 0.000 1.221 53 L HN 0.229 nan 8.230 nan 0.000 0.418 54 Y N 4.935 125.356 120.300 0.201 0.000 2.342 54 Y HA 0.397 4.948 4.550 0.002 0.000 0.334 54 Y C -1.342 174.602 175.900 0.074 0.000 1.067 54 Y CA -0.631 57.550 58.100 0.136 0.000 1.128 54 Y CB 1.077 39.567 38.460 0.051 0.000 1.200 54 Y HN 0.621 nan 8.280 nan 0.000 0.464 55 Y N 5.884 125.567 120.300 -1.028 0.000 2.425 55 Y HA 0.568 5.118 4.550 0.001 0.000 0.347 55 Y C -0.351 174.761 175.900 -1.312 0.000 0.976 55 Y CA -1.729 55.609 58.100 -1.271 0.000 1.190 55 Y CB 0.414 38.252 38.460 -1.037 0.000 1.136 55 Y HN 0.757 nan 8.280 nan 0.000 0.517 56 A N 7.327 129.504 122.820 -1.071 0.000 2.990 56 A HA 0.183 4.504 4.320 0.002 0.000 0.282 56 A C 1.572 178.629 177.584 -0.878 0.000 1.688 56 A CA -0.298 51.330 52.037 -0.681 0.000 1.391 56 A CB -0.537 18.335 19.000 -0.213 0.000 1.112 56 A HN 0.996 nan 8.150 nan 0.000 0.588 57 K N 1.164 120.889 120.400 -1.124 0.000 2.057 57 K HA -0.134 4.187 4.320 0.002 0.000 0.207 57 K C 2.010 178.361 176.600 -0.416 0.000 1.049 57 K CA 1.493 57.201 56.287 -0.966 0.000 0.931 57 K CB -0.087 32.026 32.500 -0.645 0.000 0.714 57 K HN 0.687 nan 8.250 nan 0.000 0.440 58 R N 0.219 120.561 120.500 -0.264 0.000 2.096 58 R HA -0.138 4.203 4.340 0.002 0.000 0.235 58 R C 2.344 178.564 176.300 -0.132 0.000 1.127 58 R CA 1.116 57.130 56.100 -0.144 0.000 0.968 58 R CB -0.340 29.910 30.300 -0.083 0.000 0.861 58 R HN 0.189 nan 8.270 nan 0.000 0.440 59 L N 0.605 121.735 121.223 -0.156 0.000 2.072 59 L HA -0.085 4.256 4.340 0.002 0.000 0.205 59 L C 1.960 178.756 176.870 -0.123 0.000 1.079 59 L CA 1.889 56.660 54.840 -0.116 0.000 0.752 59 L CB -0.608 41.390 42.059 -0.102 0.000 0.906 59 L HN 0.036 nan 8.230 nan 0.000 0.436 60 T N -0.298 114.143 114.554 -0.188 0.000 2.684 60 T HA -0.206 4.145 4.350 0.002 0.000 0.267 60 T C 1.655 176.307 174.700 -0.081 0.000 1.036 60 T CA 1.969 63.989 62.100 -0.134 0.000 1.148 60 T CB -0.263 68.500 68.868 -0.174 0.000 0.863 60 T HN 0.490 nan 8.240 nan 0.000 0.436 61 E N 0.775 120.919 120.200 -0.093 0.000 2.072 61 E HA -0.078 4.273 4.350 0.002 0.000 0.190 61 E C 2.235 178.807 176.600 -0.046 0.000 0.982 61 E CA 0.746 57.114 56.400 -0.054 0.000 0.803 61 E CB -0.131 29.536 29.700 -0.055 0.000 0.755 61 E HN 0.406 nan 8.360 nan 0.000 0.453 62 K N 1.009 121.376 120.400 -0.055 0.000 2.211 62 K HA -0.134 4.187 4.320 0.002 0.000 0.204 62 K C 1.758 178.336 176.600 -0.037 0.000 1.047 62 K CA 1.035 57.297 56.287 -0.042 0.000 0.935 62 K CB 0.080 32.554 32.500 -0.043 0.000 0.728 62 K HN 0.122 nan 8.250 nan 0.000 0.452 63 I N -0.740 119.805 120.570 -0.041 0.000 3.265 63 I HA 0.076 4.247 4.170 0.002 0.000 0.282 63 I C 0.997 177.096 176.117 -0.030 0.000 1.207 63 I CA 0.453 61.731 61.300 -0.037 0.000 1.449 63 I CB 0.341 38.316 38.000 -0.042 0.000 1.121 63 I HN 0.383 nan 8.210 nan 0.000 0.442 64 G N 1.702 110.486 108.800 -0.027 0.000 2.246 64 G HA2 -0.188 3.773 3.960 0.002 0.000 0.273 64 G HA3 -0.188 3.773 3.960 0.002 0.000 0.273 64 G C 0.331 175.223 174.900 -0.014 0.000 1.055 64 G CA 0.219 45.308 45.100 -0.018 0.000 0.851 64 G HN 0.565 nan 8.290 nan 0.000 0.500 65 G N -0.760 108.032 108.800 -0.014 0.000 3.302 65 G HA2 0.898 4.859 3.960 0.002 0.000 0.170 65 G HA3 0.898 4.859 3.960 0.002 0.000 0.170 65 G C 0.649 175.552 174.900 0.006 0.000 1.119 65 G CA 0.486 45.580 45.100 -0.011 0.000 0.826 65 G HN 1.531 nan 8.290 nan 0.000 0.646 66 A N -0.453 122.370 122.820 0.006 0.000 2.409 66 A HA 0.491 4.812 4.320 0.002 0.000 0.246 66 A C 0.290 177.913 177.584 0.064 0.000 1.099 66 A CA 0.122 52.177 52.037 0.030 0.000 0.789 66 A CB -0.029 18.983 19.000 0.021 0.000 1.053 66 A HN 0.448 nan 8.150 nan 0.000 0.503 67 K N 0.149 120.619 120.400 0.118 0.000 2.322 67 K HA 0.379 4.700 4.320 0.002 0.000 0.283 67 K C -1.015 175.711 176.600 0.210 0.000 1.042 67 K CA 0.388 56.811 56.287 0.226 0.000 0.958 67 K CB 0.666 33.337 32.500 0.285 0.000 0.984 67 K HN 0.509 nan 8.250 nan 0.000 0.473 68 I N 4.218 124.861 120.570 0.122 0.000 2.328 68 I HA 0.177 4.348 4.170 0.002 0.000 0.287 68 I C -0.792 175.338 176.117 0.022 0.000 1.012 68 I CA -0.698 60.641 61.300 0.064 0.000 1.195 68 I CB 0.412 38.396 38.000 -0.027 0.000 1.350 68 I HN 0.446 nan 8.210 nan 0.000 0.464 69 Y N 6.310 126.663 120.300 0.089 0.000 2.360 69 Y HA 0.552 5.103 4.550 0.001 0.000 0.337 69 Y C -0.184 175.765 175.900 0.083 0.000 1.039 69 Y CA -0.606 57.550 58.100 0.093 0.000 1.109 69 Y CB 1.706 40.214 38.460 0.081 0.000 1.201 69 Y HN 0.320 nan 8.280 nan 0.000 0.458 70 L N 4.310 125.685 121.223 0.253 0.000 2.294 70 L HA 0.405 4.746 4.340 0.002 0.000 0.283 70 L C -0.473 176.527 176.870 0.216 0.000 1.015 70 L CA -1.185 53.782 54.840 0.212 0.000 0.831 70 L CB 1.230 43.418 42.059 0.214 0.000 1.217 70 L HN 0.380 nan 8.230 nan 0.000 0.420 71 K N 4.061 124.561 120.400 0.167 0.000 2.278 71 K HA 0.107 4.428 4.320 0.002 0.000 0.289 71 K C 0.222 176.893 176.600 0.118 0.000 1.080 71 K CA -0.104 56.271 56.287 0.147 0.000 0.934 71 K CB 0.256 32.832 32.500 0.128 0.000 1.093 71 K HN 0.263 nan 8.250 nan 0.000 0.459 72 R N 4.127 124.698 120.500 0.120 0.000 4.510 72 R HA -0.015 4.326 4.340 0.002 0.000 0.170 72 R C -0.100 176.239 176.300 0.064 0.000 1.906 72 R CA 0.034 56.182 56.100 0.080 0.000 1.492 72 R CB -0.208 30.132 30.300 0.067 0.000 1.383 72 R HN 0.609 nan 8.270 nan 0.000 0.823 73 E N 1.038 121.280 120.200 0.069 0.000 2.478 73 E HA -0.127 4.224 4.350 0.002 0.000 0.198 73 E C 1.072 177.707 176.600 0.060 0.000 1.046 73 E CA 0.564 57.010 56.400 0.076 0.000 0.870 73 E CB 0.167 29.928 29.700 0.101 0.000 0.818 73 E HN 0.531 nan 8.360 nan 0.000 0.527 74 D N -0.029 120.394 120.400 0.039 0.000 2.312 74 D HA -0.155 4.486 4.640 0.002 0.000 0.211 74 D C 1.621 177.921 176.300 0.000 0.000 0.964 74 D CA 0.386 54.397 54.000 0.018 0.000 0.877 74 D CB -0.205 40.595 40.800 -0.001 0.000 0.924 74 D HN 0.255 nan 8.370 nan 0.000 0.515 75 L N 0.897 122.122 121.223 0.003 0.000 2.592 75 L HA 0.155 4.497 4.340 0.002 0.000 0.227 75 L C 1.092 177.958 176.870 -0.007 0.000 1.127 75 L CA -0.299 54.536 54.840 -0.008 0.000 0.884 75 L CB 0.638 42.692 42.059 -0.008 0.000 1.065 75 L HN -0.059 nan 8.230 nan 0.000 0.457 76 V N -0.283 119.633 119.914 0.003 0.000 2.881 76 V HA 0.016 4.137 4.120 0.002 0.000 0.303 76 V C 0.270 176.347 176.094 -0.028 0.000 1.070 76 V CA -0.498 61.801 62.300 -0.002 0.000 1.074 76 V CB 0.830 32.664 31.823 0.018 0.000 1.012 76 V HN 0.293 nan 8.190 nan 0.000 0.482 77 H N 4.493 123.444 119.070 -0.198 0.000 3.157 77 H HA 0.348 4.905 4.556 0.002 0.000 0.299 77 H C 1.051 176.221 175.328 -0.265 0.000 0.961 77 H CA 1.244 57.101 56.048 -0.318 0.000 1.428 77 H CB 0.266 29.657 29.762 -0.618 0.000 1.459 77 H HN 1.169 nan 8.280 nan 0.000 0.566 78 G N 2.602 111.118 108.800 -0.473 0.000 2.213 78 G HA2 -0.165 3.796 3.960 0.002 0.000 0.226 78 G HA3 -0.165 3.796 3.960 0.002 0.000 0.226 78 G C 1.235 176.027 174.900 -0.180 0.000 0.992 78 G CA 0.569 45.424 45.100 -0.409 0.000 0.632 78 G HN 1.785 nan 8.290 nan 0.000 0.511 79 G N -0.932 107.801 108.800 -0.112 0.000 2.176 79 G HA2 0.341 4.302 3.960 0.002 0.000 0.253 79 G HA3 0.341 4.302 3.960 0.002 0.000 0.253 79 G C 0.598 175.491 174.900 -0.011 0.000 0.979 79 G CA 1.215 46.286 45.100 -0.048 0.000 0.641 79 G HN 2.523 nan 8.290 nan 0.000 0.530 80 A N -0.902 121.907 122.820 -0.018 0.000 2.606 80 A HA 0.725 5.046 4.320 0.002 0.000 0.293 80 A C 0.839 178.437 177.584 0.024 0.000 1.082 80 A CA 0.572 52.635 52.037 0.043 0.000 0.685 80 A CB 0.283 19.302 19.000 0.031 0.000 1.284 80 A HN 1.135 nan 8.150 nan 0.000 0.408 81 H N 0.740 119.814 119.070 0.007 0.000 2.489 81 H HA -0.066 4.491 4.556 0.002 0.000 0.293 81 H C 0.960 176.305 175.328 0.029 0.000 1.066 81 H CA 1.781 57.841 56.048 0.020 0.000 1.305 81 H CB -0.196 29.577 29.762 0.019 0.000 1.386 81 H HN 0.721 nan 8.280 nan 0.000 0.551 82 K N 0.240 120.170 120.400 -0.784 0.000 2.228 82 K HA -0.122 4.199 4.320 0.002 0.000 0.205 82 K C 1.991 178.499 176.600 -0.153 0.000 1.045 82 K CA 1.741 57.732 56.287 -0.493 0.000 0.931 82 K CB -0.050 32.279 32.500 -0.285 0.000 0.727 82 K HN 0.343 nan 8.250 nan 0.000 0.458 83 T N 1.345 115.842 114.554 -0.096 0.000 2.833 83 T HA -0.080 4.271 4.350 0.002 0.000 0.269 83 T C 1.428 176.155 174.700 0.045 0.000 1.054 83 T CA 1.060 63.162 62.100 0.002 0.000 1.135 83 T CB -0.169 68.694 68.868 -0.008 0.000 0.869 83 T HN 0.269 nan 8.240 nan 0.000 0.466 84 N N 1.806 120.527 118.700 0.034 0.000 2.104 84 N HA -0.105 4.636 4.740 0.002 0.000 0.190 84 N C 1.834 177.359 175.510 0.026 0.000 1.024 84 N CA 1.211 54.296 53.050 0.058 0.000 0.853 84 N CB -0.520 38.029 38.487 0.104 0.000 1.008 84 N HN 0.417 nan 8.380 nan 0.000 0.424 85 N N 0.803 119.533 118.700 0.050 0.000 2.300 85 N HA 0.021 4.762 4.740 0.002 0.000 0.179 85 N C 1.514 177.043 175.510 0.033 0.000 1.016 85 N CA 1.056 54.162 53.050 0.093 0.000 0.876 85 N CB -0.096 38.452 38.487 0.100 0.000 0.979 85 N HN 0.174 nan 8.380 nan 0.000 0.432 86 A N 0.660 123.503 122.820 0.038 0.000 1.873 86 A HA -0.022 4.299 4.320 0.002 0.000 0.215 86 A C 2.242 179.804 177.584 -0.037 0.000 1.186 86 A CA 1.117 53.179 52.037 0.042 0.000 0.616 86 A CB -0.753 18.276 19.000 0.049 0.000 0.823 86 A HN 0.378 nan 8.150 nan 0.000 0.442 87 I N -0.297 120.238 120.570 -0.058 0.000 2.179 87 I HA -0.190 3.981 4.170 0.002 0.000 0.242 87 I C 2.746 178.684 176.117 -0.298 0.000 1.088 87 I CA 1.110 62.320 61.300 -0.150 0.000 1.357 87 I CB -0.783 37.184 38.000 -0.056 0.000 1.051 87 I HN 0.392 nan 8.210 nan 0.000 0.409 88 G N 0.053 108.545 108.800 -0.513 0.000 2.459 88 G HA2 -0.270 3.691 3.960 0.002 0.000 0.217 88 G HA3 -0.270 3.691 3.960 0.002 0.000 0.217 88 G C 1.607 176.100 174.900 -0.677 0.000 1.183 88 G CA 0.604 44.987 45.100 -1.196 0.000 0.776 88 G HN 0.400 nan 8.290 nan 0.000 0.552 89 Q N -0.068 119.601 119.800 -0.219 0.000 2.083 89 Q HA 0.102 4.443 4.340 0.002 0.000 0.198 89 Q C 3.059 179.095 176.000 0.062 0.000 0.969 89 Q CA 0.931 56.829 55.803 0.158 0.000 0.838 89 Q CB -0.203 28.749 28.738 0.356 0.000 0.900 89 Q HN 0.472 nan 8.270 nan 0.000 0.436 90 A N 0.881 123.712 122.820 0.018 0.000 1.908 90 A HA -0.195 4.126 4.320 0.002 0.000 0.218 90 A C 2.022 179.594 177.584 -0.019 0.000 1.181 90 A CA 1.167 53.205 52.037 0.002 0.000 0.627 90 A CB -0.607 18.350 19.000 -0.072 0.000 0.818 90 A HN 0.340 nan 8.150 nan 0.000 0.445 91 L N -0.801 120.390 121.223 -0.052 0.000 2.017 91 L HA -0.105 4.236 4.340 0.002 0.000 0.208 91 L C 2.283 179.316 176.870 0.272 0.000 1.073 91 L CA 1.999 56.861 54.840 0.037 0.000 0.745 91 L CB -0.600 41.366 42.059 -0.155 0.000 0.894 91 L HN 0.387 nan 8.230 nan 0.000 0.432 92 L N -0.096 121.295 121.223 0.281 0.000 2.042 92 L HA -0.144 4.197 4.340 0.002 0.000 0.210 92 L C 2.492 179.420 176.870 0.097 0.000 1.076 92 L CA 2.160 57.104 54.840 0.173 0.000 0.749 92 L CB -1.064 41.076 42.059 0.136 0.000 0.893 92 L HN 0.274 nan 8.230 nan 0.000 0.432 93 A N -0.656 122.139 122.820 -0.042 0.000 1.940 93 A HA -0.271 4.050 4.320 0.002 0.000 0.219 93 A C 2.460 180.106 177.584 0.102 0.000 1.176 93 A CA 2.015 54.020 52.037 -0.053 0.000 0.631 93 A CB -0.648 18.302 19.000 -0.082 0.000 0.814 93 A HN 0.557 nan 8.150 nan 0.000 0.446 94 K N -1.348 119.135 120.400 0.138 0.000 2.001 94 K HA -0.129 4.192 4.320 0.002 0.000 0.208 94 K C 1.497 178.176 176.600 0.132 0.000 1.048 94 K CA 1.562 57.927 56.287 0.130 0.000 0.932 94 K CB -0.346 32.236 32.500 0.137 0.000 0.715 94 K HN 0.324 nan 8.250 nan 0.000 0.437 95 F N 0.887 120.799 119.950 -0.064 0.000 2.449 95 F HA -0.076 4.453 4.527 0.002 0.000 0.299 95 F C 1.870 177.680 175.800 0.017 0.000 1.092 95 F CA 1.020 58.893 58.000 -0.212 0.000 1.446 95 F CB -0.091 38.456 39.000 -0.756 0.000 1.084 95 F HN 0.074 nan 8.300 nan 0.000 0.567 96 M N -1.228 118.527 119.600 0.258 0.000 2.371 96 M HA 0.260 4.741 4.480 0.002 0.000 0.246 96 M C 1.475 177.891 176.300 0.193 0.000 1.103 96 M CA 0.528 55.995 55.300 0.279 0.000 1.010 96 M CB 0.145 32.894 32.600 0.248 0.000 1.457 96 M HN 0.171 nan 8.290 nan 0.000 0.486 97 G N 1.296 110.179 108.800 0.138 0.000 2.143 97 G HA2 -0.204 3.757 3.960 0.002 0.000 0.248 97 G HA3 -0.204 3.757 3.960 0.002 0.000 0.248 97 G C -0.088 174.895 174.900 0.139 0.000 0.991 97 G CA -0.028 45.138 45.100 0.110 0.000 0.689 97 G HN 0.303 nan 8.290 nan 0.000 0.522 98 K N 0.165 120.659 120.400 0.157 0.000 2.154 98 K HA 0.558 4.879 4.320 0.002 0.000 0.264 98 K C 1.506 178.202 176.600 0.161 0.000 1.008 98 K CA 0.369 56.768 56.287 0.186 0.000 0.937 98 K CB 1.284 33.911 32.500 0.212 0.000 1.002 98 K HN 0.463 nan 8.250 nan 0.000 0.469 99 T N -1.641 113.032 114.554 0.199 0.000 2.975 99 T HA 0.155 4.506 4.350 0.002 0.000 0.257 99 T C 0.584 175.377 174.700 0.155 0.000 1.003 99 T CA -0.198 62.004 62.100 0.169 0.000 0.932 99 T CB 0.469 69.458 68.868 0.202 0.000 1.087 99 T HN 0.502 nan 8.240 nan 0.000 0.512 100 R N 0.309 120.900 120.500 0.152 0.000 2.807 100 R HA 0.765 5.106 4.340 0.002 0.000 0.276 100 R C -1.871 174.490 176.300 0.101 0.000 0.979 100 R CA -0.966 55.197 56.100 0.105 0.000 0.928 100 R CB 1.482 31.828 30.300 0.076 0.000 1.191 100 R HN 0.254 nan 8.270 nan 0.000 0.471 101 L N 5.285 126.557 121.223 0.082 0.000 2.408 101 L HA 0.600 4.941 4.340 0.002 0.000 0.268 101 L C -0.431 176.474 176.870 0.058 0.000 0.986 101 L CA -0.963 53.928 54.840 0.085 0.000 0.820 101 L CB 2.042 44.143 42.059 0.071 0.000 1.303 101 L HN 0.619 nan 8.230 nan 0.000 0.411 102 I N 0.165 120.775 120.570 0.066 0.000 2.892 102 I HA 1.056 5.227 4.170 0.002 0.000 0.306 102 I C -0.633 175.570 176.117 0.143 0.000 1.078 102 I CA -0.635 60.743 61.300 0.130 0.000 1.032 102 I CB 2.295 40.420 38.000 0.207 0.000 1.229 102 I HN 0.655 nan 8.210 nan 0.000 0.435 103 A N 3.154 126.092 122.820 0.197 0.000 2.608 103 A HA 0.615 4.936 4.320 0.002 0.000 0.292 103 A C -1.407 176.327 177.584 0.251 0.000 1.066 103 A CA -0.682 51.466 52.037 0.185 0.000 0.676 103 A CB 1.649 20.651 19.000 0.003 0.000 1.277 103 A HN 0.882 nan 8.150 nan 0.000 0.413 104 E N 0.352 120.711 120.200 0.266 0.000 2.235 104 E HA 0.774 5.125 4.350 0.002 0.000 0.265 104 E C -1.010 175.722 176.600 0.220 0.000 0.940 104 E CA -0.656 55.886 56.400 0.236 0.000 0.819 104 E CB 2.163 31.982 29.700 0.198 0.000 1.206 104 E HN 0.684 nan 8.360 nan 0.000 0.409 105 T N 0.285 114.942 114.554 0.171 0.000 3.097 105 T HA 0.483 4.834 4.350 0.002 0.000 0.332 105 T C 0.120 174.893 174.700 0.122 0.000 1.269 105 T CA 0.058 62.252 62.100 0.157 0.000 1.076 105 T CB 1.297 70.229 68.868 0.107 0.000 1.209 105 T HN 0.547 nan 8.240 nan 0.000 0.474 106 G N 1.631 110.505 108.800 0.123 0.000 2.641 106 G HA2 0.367 4.328 3.960 0.002 0.000 0.211 106 G HA3 0.367 4.328 3.960 0.002 0.000 0.211 106 G C 1.549 176.492 174.900 0.071 0.000 1.190 106 G CA 0.686 45.843 45.100 0.095 0.000 0.842 106 G HN 0.948 nan 8.290 nan 0.000 0.585 107 A N -0.403 122.459 122.820 0.071 0.000 2.169 107 A HA 0.437 4.758 4.320 0.002 0.000 0.212 107 A C 2.065 179.677 177.584 0.047 0.000 1.153 107 A CA 1.502 53.570 52.037 0.052 0.000 0.756 107 A CB -0.483 18.545 19.000 0.047 0.000 0.813 107 A HN 1.718 nan 8.150 nan 0.000 0.471 108 G N -1.291 107.542 108.800 0.055 0.000 2.176 108 G HA2 -0.343 3.618 3.960 0.002 0.000 0.253 108 G HA3 -0.343 3.618 3.960 0.002 0.000 0.253 108 G C 0.838 175.752 174.900 0.023 0.000 0.979 108 G CA 0.708 45.830 45.100 0.037 0.000 0.641 108 G HN 0.537 nan 8.290 nan 0.000 0.530 109 Q N -1.186 118.638 119.800 0.041 0.000 2.123 109 Q HA 0.001 4.342 4.340 0.002 0.000 0.199 109 Q C 2.048 178.068 176.000 0.032 0.000 0.966 109 Q CA 1.509 57.328 55.803 0.028 0.000 0.845 109 Q CB -0.120 28.640 28.738 0.038 0.000 0.907 109 Q HN 0.726 nan 8.270 nan 0.000 0.439 110 H N -0.072 118.980 119.070 -0.031 0.000 2.470 110 H HA 0.049 4.606 4.556 0.002 0.000 0.289 110 H C 1.866 177.174 175.328 -0.033 0.000 1.033 110 H CA 1.428 57.447 56.048 -0.048 0.000 1.331 110 H CB -0.293 29.442 29.762 -0.045 0.000 1.414 110 H HN 0.245 nan 8.280 nan 0.000 0.545 111 G N 0.046 108.765 108.800 -0.135 0.000 2.418 111 G HA2 -0.216 3.745 3.960 0.002 0.000 0.217 111 G HA3 -0.216 3.745 3.960 0.002 0.000 0.217 111 G C 1.768 176.574 174.900 -0.157 0.000 1.158 111 G CA 1.152 46.153 45.100 -0.165 0.000 0.771 111 G HN 0.373 nan 8.290 nan 0.000 0.545 112 V N 1.435 121.287 119.914 -0.104 0.000 2.358 112 V HA -0.075 4.046 4.120 0.002 0.000 0.246 112 V C 3.311 179.343 176.094 -0.103 0.000 1.047 112 V CA 1.906 64.151 62.300 -0.092 0.000 1.035 112 V CB -0.771 31.008 31.823 -0.072 0.000 0.658 112 V HN 0.478 nan 8.190 nan 0.000 0.452 113 A N -0.137 122.616 122.820 -0.111 0.000 1.883 113 A HA -0.253 4.068 4.320 0.002 0.000 0.217 113 A C 2.412 179.944 177.584 -0.086 0.000 1.186 113 A CA 2.674 54.663 52.037 -0.080 0.000 0.624 113 A CB -1.123 17.855 19.000 -0.036 0.000 0.822 113 A HN 0.487 nan 8.150 nan 0.000 0.444 114 T N 0.337 114.757 114.554 -0.224 0.000 2.684 114 T HA -0.075 4.277 4.350 0.002 0.000 0.267 114 T C 2.196 176.833 174.700 -0.105 0.000 1.036 114 T CA 1.780 63.756 62.100 -0.207 0.000 1.148 114 T CB -0.505 68.135 68.868 -0.380 0.000 0.863 114 T HN 0.622 nan 8.240 nan 0.000 0.436 115 A N 1.097 123.857 122.820 -0.101 0.000 1.933 115 A HA -0.062 4.259 4.320 0.002 0.000 0.218 115 A C 2.315 179.892 177.584 -0.012 0.000 1.175 115 A CA 1.515 53.517 52.037 -0.059 0.000 0.628 115 A CB -0.655 18.305 19.000 -0.067 0.000 0.814 115 A HN 0.484 nan 8.150 nan 0.000 0.444 116 M N -0.642 118.976 119.600 0.031 0.000 2.099 116 M HA -0.105 4.376 4.480 0.002 0.000 0.262 116 M C 2.560 178.962 176.300 0.169 0.000 1.067 116 M CA 1.502 56.907 55.300 0.174 0.000 1.124 116 M CB -0.410 32.328 32.600 0.231 0.000 1.353 116 M HN 0.439 nan 8.290 nan 0.000 0.410 117 A N 0.494 123.359 122.820 0.075 0.000 1.933 117 A HA -0.035 4.286 4.320 0.002 0.000 0.218 117 A C 2.339 179.808 177.584 -0.192 0.000 1.175 117 A CA 1.857 53.803 52.037 -0.152 0.000 0.628 117 A CB -1.499 17.445 19.000 -0.094 0.000 0.814 117 A HN 0.564 nan 8.150 nan 0.000 0.444 118 G N -0.559 108.185 108.800 -0.094 0.000 2.402 118 G HA2 0.036 3.997 3.960 0.002 0.000 0.216 118 G HA3 0.036 3.997 3.960 0.002 0.000 0.216 118 G C 1.706 176.554 174.900 -0.086 0.000 1.162 118 G CA 1.291 46.344 45.100 -0.078 0.000 0.777 118 G HN 0.771 nan 8.290 nan 0.000 0.539 119 A N 0.339 123.122 122.820 -0.061 0.000 1.969 119 A HA 0.125 4.446 4.320 0.002 0.000 0.218 119 A C 2.321 179.847 177.584 -0.098 0.000 1.169 119 A CA 1.559 53.571 52.037 -0.041 0.000 0.635 119 A CB -0.342 18.669 19.000 0.018 0.000 0.810 119 A HN 0.457 nan 8.150 nan 0.000 0.445 120 L N -0.597 120.495 121.223 -0.217 0.000 2.056 120 L HA 0.038 4.379 4.340 0.002 0.000 0.207 120 L C 1.584 178.218 176.870 -0.393 0.000 1.078 120 L CA 1.715 56.288 54.840 -0.445 0.000 0.749 120 L CB -0.215 41.202 42.059 -1.070 0.000 0.901 120 L HN 0.345 nan 8.230 nan 0.000 0.433 121 L N -0.148 120.870 121.223 -0.342 0.000 2.741 121 L HA 0.351 4.692 4.340 0.002 0.000 0.237 121 L C 1.101 177.895 176.870 -0.126 0.000 1.178 121 L CA 0.223 54.909 54.840 -0.257 0.000 0.973 121 L CB -0.753 41.144 42.059 -0.269 0.000 1.255 121 L HN 0.457 nan 8.230 nan 0.000 0.498 122 G N 1.179 109.919 108.800 -0.100 0.000 2.323 122 G HA2 -0.291 3.670 3.960 0.002 0.000 0.292 122 G HA3 -0.291 3.670 3.960 0.002 0.000 0.292 122 G C 0.057 174.942 174.900 -0.026 0.000 1.040 122 G CA 0.355 45.425 45.100 -0.049 0.000 0.942 122 G HN 0.324 nan 8.290 nan 0.000 0.506 123 M N -0.953 118.632 119.600 -0.026 0.000 2.578 123 M HA 0.425 4.906 4.480 0.002 0.000 0.321 123 M C 0.528 176.837 176.300 0.015 0.000 1.182 123 M CA -0.862 54.443 55.300 0.008 0.000 0.965 123 M CB 1.957 34.566 32.600 0.014 0.000 1.694 123 M HN 0.140 nan 8.290 nan 0.000 0.461 124 K N 1.399 121.824 120.400 0.042 0.000 2.270 124 K HA 0.460 4.781 4.320 0.002 0.000 0.276 124 K C -1.525 175.093 176.600 0.030 0.000 1.023 124 K CA -0.229 56.083 56.287 0.040 0.000 0.955 124 K CB 0.776 33.320 32.500 0.073 0.000 0.975 124 K HN 0.512 nan 8.250 nan 0.000 0.471 125 V N 4.174 124.093 119.914 0.008 0.000 2.525 125 V HA 0.227 4.348 4.120 0.002 0.000 0.299 125 V C -1.250 174.826 176.094 -0.030 0.000 1.034 125 V CA -0.931 61.364 62.300 -0.009 0.000 0.863 125 V CB 1.860 33.666 31.823 -0.027 0.000 0.999 125 V HN 0.809 nan 8.190 nan 0.000 0.423 126 D N 4.772 125.152 120.400 -0.035 0.000 2.492 126 D HA 0.541 5.182 4.640 0.002 0.000 0.248 126 D C -0.716 175.510 176.300 -0.123 0.000 1.101 126 D CA -0.258 53.678 54.000 -0.105 0.000 0.840 126 D CB 2.289 43.022 40.800 -0.111 0.000 1.209 126 D HN 0.187 nan 8.370 nan 0.000 0.524 127 I N 2.874 123.341 120.570 -0.172 0.000 2.355 127 I HA 0.224 4.395 4.170 0.002 0.000 0.288 127 I C -0.439 175.583 176.117 -0.159 0.000 0.999 127 I CA -0.680 60.560 61.300 -0.101 0.000 1.163 127 I CB 0.456 38.417 38.000 -0.066 0.000 1.316 127 I HN 0.210 nan 8.210 nan 0.000 0.454 128 Y N 6.546 126.858 120.300 0.019 0.000 2.316 128 Y HA 0.511 5.062 4.550 0.002 0.000 0.331 128 Y C 0.493 176.410 175.900 0.029 0.000 1.083 128 Y CA -0.166 57.947 58.100 0.022 0.000 1.206 128 Y CB 1.394 39.865 38.460 0.019 0.000 1.195 128 Y HN 0.508 nan 8.280 nan 0.000 0.497 129 M N 2.396 122.082 119.600 0.143 0.000 2.277 129 M HA 0.526 5.007 4.480 0.002 0.000 0.282 129 M C -0.268 176.083 176.300 0.084 0.000 1.074 129 M CA -0.616 54.743 55.300 0.099 0.000 0.954 129 M CB 1.469 34.103 32.600 0.058 0.000 1.672 129 M HN 0.788 nan 8.290 nan 0.000 0.471 130 G N 2.401 111.246 108.800 0.075 0.000 2.265 130 G HA2 0.318 4.279 3.960 0.002 0.000 0.240 130 G HA3 0.318 4.279 3.960 0.002 0.000 0.240 130 G C 0.834 175.761 174.900 0.044 0.000 1.270 130 G CA 0.333 45.467 45.100 0.056 0.000 0.901 130 G HN 1.089 nan 8.290 nan 0.000 0.507 131 A N 2.165 125.008 122.820 0.039 0.000 1.986 131 A HA -0.161 4.160 4.320 0.002 0.000 0.220 131 A C 2.148 179.747 177.584 0.024 0.000 1.171 131 A CA 2.247 54.302 52.037 0.029 0.000 0.640 131 A CB -0.334 18.681 19.000 0.025 0.000 0.811 131 A HN 0.773 nan 8.150 nan 0.000 0.451 132 E N 0.485 120.699 120.200 0.023 0.000 2.051 132 E HA -0.195 4.156 4.350 0.002 0.000 0.192 132 E C 1.498 178.112 176.600 0.023 0.000 0.991 132 E CA 1.818 58.229 56.400 0.019 0.000 0.799 132 E CB -0.220 29.489 29.700 0.015 0.000 0.748 132 E HN 0.604 nan 8.360 nan 0.000 0.449 133 D N -0.315 120.102 120.400 0.029 0.000 2.117 133 D HA -0.120 4.521 4.640 0.002 0.000 0.198 133 D C 2.099 178.418 176.300 0.032 0.000 0.982 133 D CA 1.170 55.189 54.000 0.033 0.000 0.828 133 D CB -0.158 40.667 40.800 0.041 0.000 0.967 133 D HN 0.123 nan 8.370 nan 0.000 0.464 134 V N 1.845 121.778 119.914 0.032 0.000 2.220 134 V HA -0.274 3.847 4.120 0.002 0.000 0.250 134 V C 2.010 178.119 176.094 0.025 0.000 1.056 134 V CA 1.886 64.203 62.300 0.029 0.000 1.016 134 V CB -0.569 31.270 31.823 0.026 0.000 0.639 134 V HN 0.220 nan 8.190 nan 0.000 0.446 135 E N -0.805 119.408 120.200 0.021 0.000 2.510 135 E HA -0.195 4.157 4.350 0.002 0.000 0.202 135 E C 2.080 178.690 176.600 0.016 0.000 1.072 135 E CA 0.479 56.888 56.400 0.016 0.000 0.883 135 E CB -0.111 29.597 29.700 0.013 0.000 0.818 135 E HN 0.467 nan 8.360 nan 0.000 0.548 136 R N 0.117 120.629 120.500 0.020 0.000 2.446 136 R HA 0.056 4.397 4.340 0.002 0.000 0.254 136 R C 0.247 176.561 176.300 0.023 0.000 0.918 136 R CA 0.122 56.234 56.100 0.020 0.000 1.069 136 R CB 0.793 31.106 30.300 0.022 0.000 1.194 136 R HN -0.060 nan 8.270 nan 0.000 0.534 137 Q N 0.807 120.623 119.800 0.027 0.000 2.470 137 Q HA 0.082 4.423 4.340 0.002 0.000 0.389 137 Q C -0.060 175.964 176.000 0.041 0.000 0.888 137 Q CA -0.092 55.731 55.803 0.033 0.000 1.106 137 Q CB 1.486 30.245 28.738 0.035 0.000 1.368 137 Q HN 0.174 nan 8.270 nan 0.000 0.403 138 K N 0.806 121.226 120.400 0.034 0.000 2.059 138 K HA -0.188 4.133 4.320 0.002 0.000 0.212 138 K C 1.442 178.090 176.600 0.080 0.000 1.050 138 K CA 1.474 57.784 56.287 0.039 0.000 0.927 138 K CB 0.264 32.769 32.500 0.008 0.000 0.714 138 K HN 0.168 nan 8.250 nan 0.000 0.447 139 M N 1.135 120.782 119.600 0.078 0.000 2.117 139 M HA -0.124 4.357 4.480 0.002 0.000 0.262 139 M C 1.735 178.120 176.300 0.142 0.000 1.065 139 M CA 1.408 56.789 55.300 0.134 0.000 1.114 139 M CB -1.369 31.288 32.600 0.095 0.000 1.361 139 M HN 0.197 nan 8.290 nan 0.000 0.408 140 N N 0.278 119.027 118.700 0.081 0.000 2.188 140 N HA -0.070 4.671 4.740 0.002 0.000 0.184 140 N C 1.905 177.444 175.510 0.048 0.000 1.018 140 N CA 0.987 54.067 53.050 0.049 0.000 0.858 140 N CB -0.284 38.222 38.487 0.031 0.000 0.989 140 N HN 0.169 nan 8.380 nan 0.000 0.426 141 V N 0.974 120.931 119.914 0.072 0.000 2.407 141 V HA -0.195 3.926 4.120 0.002 0.000 0.248 141 V C 2.007 178.167 176.094 0.109 0.000 1.055 141 V CA 1.208 63.549 62.300 0.069 0.000 1.049 141 V CB -0.628 31.237 31.823 0.070 0.000 0.662 141 V HN 0.168 nan 8.190 nan 0.000 0.455 142 F N 1.084 121.029 119.950 -0.008 0.000 2.186 142 F HA -0.078 4.450 4.527 0.001 0.000 0.299 142 F C 2.490 178.285 175.800 -0.008 0.000 1.090 142 F CA 1.644 59.640 58.000 -0.007 0.000 1.307 142 F CB -0.369 38.629 39.000 -0.004 0.000 1.019 142 F HN -0.068 nan 8.300 nan 0.000 0.489 143 R N -0.261 120.175 120.500 -0.105 0.000 2.081 143 R HA -0.162 4.179 4.340 0.002 0.000 0.235 143 R C 2.353 178.540 176.300 -0.189 0.000 1.131 143 R CA 1.953 57.929 56.100 -0.208 0.000 0.960 143 R CB -0.269 29.986 30.300 -0.076 0.000 0.856 143 R HN 0.316 nan 8.270 nan 0.000 0.436 144 M N -0.025 119.510 119.600 -0.109 0.000 2.159 144 M HA -0.195 4.286 4.480 0.002 0.000 0.263 144 M C 1.981 178.219 176.300 -0.103 0.000 1.063 144 M CA 1.721 56.967 55.300 -0.090 0.000 1.110 144 M CB -0.066 32.500 32.600 -0.058 0.000 1.374 144 M HN 0.054 nan 8.290 nan 0.000 0.411 145 K N 0.342 120.672 120.400 -0.118 0.000 2.062 145 K HA -0.028 4.293 4.320 0.002 0.000 0.205 145 K C 1.865 178.367 176.600 -0.164 0.000 1.051 145 K CA 0.973 57.198 56.287 -0.104 0.000 0.941 145 K CB -0.163 32.315 32.500 -0.036 0.000 0.719 145 K HN 0.308 nan 8.250 nan 0.000 0.440 146 L N 0.934 121.965 121.223 -0.319 0.000 2.127 146 L HA -0.175 4.166 4.340 0.002 0.000 0.211 146 L C 1.897 178.674 176.870 -0.156 0.000 1.089 146 L CA 1.051 55.708 54.840 -0.306 0.000 0.757 146 L CB -0.264 41.519 42.059 -0.461 0.000 0.899 146 L HN 0.195 nan 8.230 nan 0.000 0.434 147 L N -0.495 120.650 121.223 -0.129 0.000 2.599 147 L HA 0.116 4.457 4.340 0.002 0.000 0.230 147 L C 1.298 178.141 176.870 -0.044 0.000 1.141 147 L CA 0.454 55.257 54.840 -0.062 0.000 0.877 147 L CB -0.409 41.621 42.059 -0.049 0.000 1.009 147 L HN 0.444 nan 8.230 nan 0.000 0.447 148 G N 0.167 108.934 108.800 -0.055 0.000 2.149 148 G HA2 -0.198 3.763 3.960 0.002 0.000 0.235 148 G HA3 -0.198 3.763 3.960 0.002 0.000 0.235 148 G C 0.160 175.039 174.900 -0.034 0.000 1.018 148 G CA 0.070 45.148 45.100 -0.036 0.000 0.728 148 G HN 0.507 nan 8.290 nan 0.000 0.508 149 A N -0.553 122.239 122.820 -0.046 0.000 2.311 149 A HA 0.792 5.113 4.320 0.002 0.000 0.334 149 A C 0.100 177.656 177.584 -0.048 0.000 1.139 149 A CA -0.149 51.860 52.037 -0.046 0.000 0.830 149 A CB 0.921 19.887 19.000 -0.057 0.000 1.234 149 A HN 0.627 nan 8.150 nan 0.000 0.483 150 N N 0.919 119.586 118.700 -0.056 0.000 2.419 150 N HA 0.463 5.204 4.740 0.002 0.000 0.277 150 N C -1.369 174.084 175.510 -0.095 0.000 1.006 150 N CA -0.404 52.607 53.050 -0.065 0.000 0.923 150 N CB 1.071 39.519 38.487 -0.066 0.000 1.140 150 N HN 0.306 nan 8.380 nan 0.000 0.488 151 V N 5.475 125.342 119.914 -0.077 0.000 2.383 151 V HA 0.318 4.439 4.120 0.002 0.000 0.275 151 V C 0.300 176.330 176.094 -0.108 0.000 1.036 151 V CA -0.460 61.789 62.300 -0.085 0.000 0.889 151 V CB 0.978 32.779 31.823 -0.036 0.000 0.985 151 V HN 0.604 nan 8.190 nan 0.000 0.459 152 I N 7.661 128.122 120.570 -0.182 0.000 2.337 152 I HA 0.319 4.490 4.170 0.002 0.000 0.285 152 I C -2.372 173.706 176.117 -0.064 0.000 1.041 152 I CA -1.893 59.295 61.300 -0.186 0.000 1.199 152 I CB 1.615 39.345 38.000 -0.450 0.000 1.370 152 I HN 0.392 nan 8.210 nan 0.000 0.470 153 P HA 0.056 nan 4.420 nan 0.000 0.268 153 P C -0.699 176.635 177.300 0.057 0.000 1.204 153 P CA -0.009 63.106 63.100 0.025 0.000 0.768 153 P CB 0.790 32.500 31.700 0.017 0.000 0.842 154 V N 4.669 124.629 119.914 0.076 0.000 2.350 154 V HA 0.222 4.343 4.120 0.002 0.000 0.285 154 V C 0.905 177.031 176.094 0.054 0.000 1.014 154 V CA -0.203 62.150 62.300 0.088 0.000 0.831 154 V CB 1.153 33.046 31.823 0.117 0.000 1.000 154 V HN 0.530 nan 8.190 nan 0.000 0.433 155 N N 1.695 120.421 118.700 0.044 0.000 2.325 155 N HA 0.016 4.757 4.740 0.002 0.000 0.182 155 N C 1.023 176.547 175.510 0.024 0.000 1.088 155 N CA 0.152 53.220 53.050 0.029 0.000 0.879 155 N CB 0.605 39.106 38.487 0.025 0.000 0.983 155 N HN 0.726 nan 8.380 nan 0.000 0.471 156 S N 0.010 115.726 115.700 0.027 0.000 2.587 156 S HA 0.425 4.896 4.470 0.002 0.000 0.260 156 S C 1.316 175.923 174.600 0.012 0.000 1.353 156 S CA -0.021 58.190 58.200 0.018 0.000 0.995 156 S CB 0.770 63.981 63.200 0.018 0.000 0.912 156 S HN 0.449 nan 8.310 nan 0.000 0.568 157 G N 1.408 110.211 108.800 0.005 0.000 2.602 157 G HA2 -0.337 3.624 3.960 0.002 0.000 0.306 157 G HA3 -0.337 3.624 3.960 0.002 0.000 0.306 157 G C 0.769 175.668 174.900 -0.003 0.000 1.301 157 G CA 0.837 45.936 45.100 -0.001 0.000 0.974 157 G HN 2.098 nan 8.290 nan 0.000 0.547 158 S N 0.122 115.818 115.700 -0.008 0.000 2.754 158 S HA 0.279 4.750 4.470 0.002 0.000 0.223 158 S C 1.098 175.697 174.600 -0.002 0.000 0.951 158 S CA 1.088 59.282 58.200 -0.010 0.000 0.954 158 S CB -0.096 63.091 63.200 -0.023 0.000 0.780 158 S HN 1.113 nan 8.310 nan 0.000 0.509 159 R N -0.130 120.375 120.500 0.007 0.000 3.516 159 R HA -0.145 4.196 4.340 0.002 0.000 0.271 159 R C 0.196 176.507 176.300 0.019 0.000 1.098 159 R CA 1.063 57.173 56.100 0.017 0.000 0.732 159 R CB -2.701 27.608 30.300 0.015 0.000 1.152 159 R HN 0.586 nan 8.270 nan 0.000 0.455 160 T N -1.821 112.742 114.554 0.015 0.000 2.724 160 T HA 0.426 4.777 4.350 0.002 0.000 0.274 160 T C 0.912 175.629 174.700 0.028 0.000 0.984 160 T CA -0.448 61.662 62.100 0.016 0.000 1.024 160 T CB 1.190 70.056 68.868 -0.004 0.000 1.320 160 T HN 0.076 nan 8.240 nan 0.000 0.555 161 L N 1.921 123.162 121.223 0.030 0.000 2.021 161 L HA -0.059 4.282 4.340 0.002 0.000 0.215 161 L C 2.574 179.479 176.870 0.057 0.000 1.074 161 L CA 2.697 57.568 54.840 0.052 0.000 0.760 161 L CB -0.943 41.149 42.059 0.055 0.000 0.889 161 L HN 0.844 nan 8.230 nan 0.000 0.433 162 K N -1.607 118.825 120.400 0.054 0.000 2.103 162 K HA -0.185 4.136 4.320 0.002 0.000 0.207 162 K C 1.603 178.241 176.600 0.062 0.000 1.048 162 K CA 1.746 58.114 56.287 0.136 0.000 0.930 162 K CB -0.737 31.803 32.500 0.068 0.000 0.716 162 K HN 0.398 nan 8.250 nan 0.000 0.444 163 D N 1.556 121.973 120.400 0.028 0.000 2.117 163 D HA -0.107 4.534 4.640 0.002 0.000 0.198 163 D C 2.146 178.445 176.300 -0.002 0.000 0.982 163 D CA 1.484 55.490 54.000 0.011 0.000 0.828 163 D CB -0.136 40.674 40.800 0.017 0.000 0.967 163 D HN 0.421 nan 8.370 nan 0.000 0.464 164 A N 1.462 124.299 122.820 0.028 0.000 1.883 164 A HA -0.171 4.150 4.320 0.002 0.000 0.217 164 A C 2.385 179.942 177.584 -0.046 0.000 1.186 164 A CA 0.995 53.062 52.037 0.051 0.000 0.624 164 A CB -0.835 18.229 19.000 0.107 0.000 0.822 164 A HN 0.153 nan 8.150 nan 0.000 0.444 165 I N 0.173 120.706 120.570 -0.062 0.000 2.163 165 I HA -0.317 3.854 4.170 0.002 0.000 0.243 165 I C 2.221 178.207 176.117 -0.218 0.000 1.085 165 I CA 1.417 62.615 61.300 -0.170 0.000 1.347 165 I CB -0.537 37.258 38.000 -0.341 0.000 1.044 165 I HN 0.369 nan 8.210 nan 0.000 0.408 166 N N 0.546 119.149 118.700 -0.161 0.000 2.104 166 N HA -0.183 4.558 4.740 0.002 0.000 0.190 166 N C 1.775 177.157 175.510 -0.214 0.000 1.024 166 N CA 1.257 54.217 53.050 -0.151 0.000 0.853 166 N CB -0.293 38.147 38.487 -0.079 0.000 1.008 166 N HN 0.368 nan 8.380 nan 0.000 0.424 167 E N 1.182 121.224 120.200 -0.264 0.000 2.072 167 E HA -0.038 4.313 4.350 0.002 0.000 0.191 167 E C 1.977 178.121 176.600 -0.759 0.000 0.985 167 E CA 0.628 56.771 56.400 -0.427 0.000 0.801 167 E CB -0.348 29.120 29.700 -0.386 0.000 0.750 167 E HN 0.309 nan 8.360 nan 0.000 0.452 168 A N 1.503 123.848 122.820 -0.790 0.000 1.883 168 A HA -0.179 4.142 4.320 0.002 0.000 0.217 168 A C 2.187 179.395 177.584 -0.627 0.000 1.186 168 A CA 1.162 52.748 52.037 -0.752 0.000 0.624 168 A CB -0.504 18.262 19.000 -0.390 0.000 0.822 168 A HN 0.152 nan 8.150 nan 0.000 0.444 169 L N -0.369 120.556 121.223 -0.497 0.000 2.046 169 L HA -0.135 4.206 4.340 0.002 0.000 0.208 169 L C 2.680 179.466 176.870 -0.140 0.000 1.077 169 L CA 1.603 56.257 54.840 -0.309 0.000 0.747 169 L CB -1.406 40.553 42.059 -0.167 0.000 0.896 169 L HN 0.405 nan 8.230 nan 0.000 0.432 170 R N -0.131 120.269 120.500 -0.166 0.000 2.097 170 R HA -0.215 4.126 4.340 0.002 0.000 0.236 170 R C 1.951 178.226 176.300 -0.042 0.000 1.135 170 R CA 1.751 57.797 56.100 -0.091 0.000 0.934 170 R CB -0.946 29.289 30.300 -0.108 0.000 0.846 170 R HN 0.428 nan 8.270 nan 0.000 0.431 171 D N -0.034 120.313 120.400 -0.088 0.000 2.106 171 D HA -0.224 4.417 4.640 0.002 0.000 0.191 171 D C 1.793 178.169 176.300 0.126 0.000 0.997 171 D CA 1.191 55.209 54.000 0.030 0.000 0.834 171 D CB -0.277 40.556 40.800 0.055 0.000 0.956 171 D HN 0.203 nan 8.370 nan 0.000 0.448 172 W N 1.404 122.627 121.300 -0.128 0.000 2.338 172 W HA -0.209 4.453 4.660 0.002 0.000 0.304 172 W C 2.447 179.039 176.519 0.123 0.000 1.212 172 W CA 1.516 58.839 57.345 -0.037 0.000 1.264 172 W CB -0.822 28.544 29.460 -0.158 0.000 1.142 172 W HN -0.122 nan 8.180 nan 0.000 0.512 173 V N 1.070 121.049 119.914 0.109 0.000 2.278 173 V HA -0.335 3.786 4.120 0.002 0.000 0.251 173 V C 2.368 178.555 176.094 0.155 0.000 1.062 173 V CA 2.589 64.924 62.300 0.059 0.000 1.038 173 V CB -1.828 30.012 31.823 0.027 0.000 0.646 173 V HN 0.284 nan 8.190 nan 0.000 0.447 174 A N -0.351 122.523 122.820 0.089 0.000 2.169 174 A HA 0.002 4.323 4.320 0.002 0.000 0.212 174 A C 2.052 179.642 177.584 0.011 0.000 1.153 174 A CA 1.447 53.514 52.037 0.048 0.000 0.756 174 A CB -0.314 18.720 19.000 0.056 0.000 0.813 174 A HN 0.649 nan 8.150 nan 0.000 0.471 175 T N -3.882 110.680 114.554 0.013 0.000 3.111 175 T HA 0.145 4.496 4.350 0.002 0.000 0.284 175 T C 1.160 175.741 174.700 -0.199 0.000 0.983 175 T CA 0.375 62.432 62.100 -0.072 0.000 0.900 175 T CB -0.959 67.829 68.868 -0.134 0.000 1.132 175 T HN 0.484 nan 8.240 nan 0.000 0.531 176 F N 2.048 121.916 119.950 -0.137 0.000 2.287 176 F HA 0.076 4.604 4.527 0.002 0.000 0.301 176 F C 1.894 177.706 175.800 0.020 0.000 1.069 176 F CA 1.062 58.967 58.000 -0.158 0.000 1.372 176 F CB -0.573 37.996 39.000 -0.719 0.000 1.056 176 F HN 0.303 nan 8.300 nan 0.000 0.523 177 E N 0.891 120.809 120.200 -0.470 0.000 2.070 177 E HA -0.275 4.076 4.350 0.002 0.000 0.197 177 E C 1.597 178.303 176.600 0.177 0.000 1.004 177 E CA 2.143 58.456 56.400 -0.146 0.000 0.805 177 E CB -0.412 29.207 29.700 -0.135 0.000 0.744 177 E HN 0.745 nan 8.360 nan 0.000 0.451 178 Y N -1.616 118.706 120.300 0.036 0.000 2.500 178 Y HA 0.461 5.012 4.550 0.002 0.000 0.246 178 Y C -0.064 175.944 175.900 0.181 0.000 1.146 178 Y CA -0.582 57.577 58.100 0.099 0.000 1.230 178 Y CB 0.055 38.546 38.460 0.052 0.000 1.214 178 Y HN -0.286 nan 8.280 nan 0.000 0.526 179 T N 1.463 115.848 114.554 -0.282 0.000 2.823 179 T HA 0.281 4.632 4.350 0.002 0.000 0.279 179 T C -1.640 173.276 174.700 0.361 0.000 0.998 179 T CA -0.363 61.692 62.100 -0.075 0.000 0.994 179 T CB 1.078 69.804 68.868 -0.236 0.000 0.960 179 T HN 0.381 nan 8.240 nan 0.000 0.448 180 H N 1.858 121.047 119.070 0.200 0.000 2.459 180 H HA 0.433 4.990 4.556 0.002 0.000 0.332 180 H C -1.407 173.938 175.328 0.027 0.000 1.094 180 H CA -0.906 55.274 56.048 0.219 0.000 1.224 180 H CB 0.544 30.412 29.762 0.176 0.000 1.449 180 H HN 0.541 nan 8.280 nan 0.000 0.484 181 Y N 6.864 126.516 120.300 -1.080 0.000 2.477 181 Y HA 0.268 4.819 4.550 0.002 0.000 0.349 181 Y C -1.214 174.061 175.900 -1.041 0.000 0.977 181 Y CA -1.411 56.017 58.100 -1.120 0.000 1.214 181 Y CB 0.130 37.512 38.460 -1.795 0.000 1.124 181 Y HN 0.562 nan 8.280 nan 0.000 0.521 182 L N 9.067 129.880 121.223 -0.684 0.000 2.328 182 L HA 0.378 4.719 4.340 0.002 0.000 0.280 182 L C -0.463 176.145 176.870 -0.436 0.000 1.111 182 L CA -0.448 54.133 54.840 -0.431 0.000 0.909 182 L CB -0.746 41.278 42.059 -0.058 0.000 1.277 182 L HN 0.576 nan 8.230 nan 0.000 0.433 183 I N 3.741 123.814 120.570 -0.828 0.000 2.588 183 I HA 0.079 4.250 4.170 0.002 0.000 0.283 183 I C 1.482 177.249 176.117 -0.584 0.000 1.119 183 I CA 0.330 61.139 61.300 -0.817 0.000 1.419 183 I CB 1.282 38.565 38.000 -1.195 0.000 1.394 183 I HN 0.722 nan 8.210 nan 0.000 0.562 184 G N 3.829 112.103 108.800 -0.876 0.000 2.880 184 G HA2 0.031 3.992 3.960 0.002 0.000 0.209 184 G HA3 0.031 3.992 3.960 0.002 0.000 0.209 184 G C 0.485 175.029 174.900 -0.595 0.000 1.157 184 G CA 0.192 44.512 45.100 -1.300 0.000 0.779 184 G HN 0.538 nan 8.290 nan 0.000 0.539 185 S N -1.442 113.985 115.700 -0.456 0.000 2.720 185 S HA 0.352 4.823 4.470 0.002 0.000 0.287 185 S C 0.333 174.756 174.600 -0.295 0.000 1.168 185 S CA -0.149 57.855 58.200 -0.328 0.000 0.832 185 S CB 1.365 64.333 63.200 -0.387 0.000 1.166 185 S HN 0.463 nan 8.310 nan 0.000 0.493 186 V N 1.719 121.496 119.914 -0.228 0.000 3.102 186 V HA 0.419 4.540 4.120 0.002 0.000 0.371 186 V C 0.272 176.233 176.094 -0.222 0.000 1.414 186 V CA 0.060 62.238 62.300 -0.204 0.000 1.565 186 V CB -1.730 29.987 31.823 -0.177 0.000 1.273 186 V HN 0.596 nan 8.190 nan 0.000 0.478 187 V N -2.358 117.382 119.914 -0.291 0.000 3.182 187 V HA 1.115 5.236 4.120 0.002 0.000 0.311 187 V C 0.510 176.395 176.094 -0.349 0.000 1.221 187 V CA -0.356 61.775 62.300 -0.282 0.000 1.060 187 V CB 0.830 32.407 31.823 -0.410 0.000 1.164 187 V HN 1.570 nan 8.190 nan 0.000 0.466 188 G N 0.116 108.691 108.800 -0.376 0.000 2.710 188 G HA2 -0.003 3.958 3.960 0.002 0.000 0.668 188 G HA3 -0.003 3.958 3.960 0.002 0.000 0.668 188 G C -2.971 171.902 174.900 -0.046 0.000 1.320 188 G CA -0.281 44.556 45.100 -0.438 0.000 0.860 188 G HN 1.007 nan 8.290 nan 0.000 0.538 189 P HA 0.142 nan 4.420 nan 0.000 0.272 189 P C 0.047 177.422 177.300 0.124 0.000 1.223 189 P CA -0.200 62.975 63.100 0.125 0.000 0.784 189 P CB 0.547 32.347 31.700 0.167 0.000 0.923 190 H N 4.266 123.297 119.070 -0.063 0.000 2.948 190 H HA 0.018 4.575 4.556 0.001 0.000 0.351 190 H C -1.532 173.713 175.328 -0.138 0.000 1.079 190 H CA -0.753 55.223 56.048 -0.121 0.000 1.407 190 H CB 0.614 30.245 29.762 -0.218 0.000 1.373 190 H HN 0.269 nan 8.280 nan 0.000 0.605 191 P HA -0.032 nan 4.420 nan 0.000 0.257 191 P C 0.562 177.458 177.300 -0.673 0.000 1.325 191 P CA 0.165 62.544 63.100 -1.201 0.000 0.850 191 P CB -0.151 30.895 31.700 -1.090 0.000 1.324 192 Y N 1.786 121.875 120.300 -0.352 0.000 2.097 192 Y HA -0.128 4.423 4.550 0.002 0.000 0.282 192 Y C -0.188 175.539 175.900 -0.289 0.000 1.152 192 Y CA 2.130 60.038 58.100 -0.321 0.000 1.136 192 Y CB -2.526 35.747 38.460 -0.311 0.000 0.975 192 Y HN 0.166 nan 8.280 nan 0.000 0.498 193 P HA -0.145 nan 4.420 nan 0.000 0.216 193 P C 1.546 178.786 177.300 -0.102 0.000 1.150 193 P CA 2.438 65.491 63.100 -0.079 0.000 0.837 193 P CB -0.085 31.616 31.700 0.002 0.000 0.786 194 T N -0.819 113.689 114.554 -0.078 0.000 2.770 194 T HA -0.053 4.298 4.350 0.002 0.000 0.263 194 T C 1.766 176.254 174.700 -0.354 0.000 1.039 194 T CA 0.957 62.981 62.100 -0.127 0.000 1.142 194 T CB -0.838 67.965 68.868 -0.109 0.000 0.868 194 T HN 0.045 nan 8.240 nan 0.000 0.435 195 I N 0.983 121.218 120.570 -0.558 0.000 2.163 195 I HA -0.179 3.993 4.170 0.002 0.000 0.243 195 I C 2.470 178.236 176.117 -0.585 0.000 1.085 195 I CA 1.084 61.873 61.300 -0.853 0.000 1.347 195 I CB -0.473 36.993 38.000 -0.890 0.000 1.044 195 I HN 0.085 nan 8.210 nan 0.000 0.408 196 V N 0.967 120.714 119.914 -0.279 0.000 2.407 196 V HA -0.268 3.853 4.120 0.002 0.000 0.248 196 V C 2.639 178.666 176.094 -0.112 0.000 1.055 196 V CA 1.807 64.042 62.300 -0.108 0.000 1.049 196 V CB -0.889 30.876 31.823 -0.096 0.000 0.662 196 V HN 0.456 nan 8.190 nan 0.000 0.455 197 R N 0.281 120.666 120.500 -0.192 0.000 2.092 197 R HA -0.180 4.161 4.340 0.002 0.000 0.231 197 R C 1.886 178.060 176.300 -0.210 0.000 1.119 197 R CA 2.010 57.989 56.100 -0.201 0.000 0.970 197 R CB -0.548 29.576 30.300 -0.293 0.000 0.864 197 R HN 0.483 nan 8.270 nan 0.000 0.440 198 D N 0.019 120.254 120.400 -0.275 0.000 2.144 198 D HA -0.142 4.499 4.640 0.002 0.000 0.199 198 D C 1.704 177.989 176.300 -0.025 0.000 0.984 198 D CA 1.169 55.045 54.000 -0.206 0.000 0.834 198 D CB -0.389 40.270 40.800 -0.235 0.000 0.955 198 D HN 0.312 nan 8.370 nan 0.000 0.465 199 F N 0.338 120.305 119.950 0.029 0.000 2.661 199 F HA -0.025 4.503 4.527 0.002 0.000 0.298 199 F C 2.243 178.077 175.800 0.056 0.000 1.137 199 F CA 0.144 58.182 58.000 0.063 0.000 1.454 199 F CB 0.415 39.452 39.000 0.062 0.000 1.103 199 F HN -0.140 nan 8.300 nan 0.000 0.577 200 Q N -0.481 119.434 119.800 0.192 0.000 2.317 200 Q HA 0.011 4.352 4.340 0.002 0.000 0.220 200 Q C 2.105 178.186 176.000 0.134 0.000 0.873 200 Q CA 0.719 56.617 55.803 0.158 0.000 0.936 200 Q CB 0.180 28.998 28.738 0.133 0.000 1.105 200 Q HN 0.338 nan 8.270 nan 0.000 0.520 201 S N -0.103 115.664 115.700 0.110 0.000 2.500 201 S HA -0.079 4.392 4.470 0.002 0.000 0.239 201 S C 1.835 176.524 174.600 0.148 0.000 0.989 201 S CA 0.822 59.105 58.200 0.137 0.000 0.951 201 S CB -0.410 62.864 63.200 0.123 0.000 0.759 201 S HN 0.152 nan 8.310 nan 0.000 0.523 202 V N 1.838 121.839 119.914 0.144 0.000 2.490 202 V HA -0.096 4.025 4.120 0.002 0.000 0.250 202 V C 1.968 178.137 176.094 0.125 0.000 1.061 202 V CA 1.536 63.913 62.300 0.129 0.000 1.064 202 V CB -0.579 31.322 31.823 0.130 0.000 0.670 202 V HN 0.622 nan 8.190 nan 0.000 0.461 203 I N 0.668 121.321 120.570 0.138 0.000 2.127 203 I HA -0.153 4.018 4.170 0.002 0.000 0.241 203 I C 2.665 178.885 176.117 0.171 0.000 1.075 203 I CA 1.812 63.197 61.300 0.142 0.000 1.334 203 I CB -1.186 36.895 38.000 0.136 0.000 1.040 203 I HN 0.418 nan 8.210 nan 0.000 0.405 204 G N 0.608 109.531 108.800 0.205 0.000 2.418 204 G HA2 -0.222 3.739 3.960 0.002 0.000 0.217 204 G HA3 -0.222 3.739 3.960 0.002 0.000 0.217 204 G C 1.807 176.772 174.900 0.109 0.000 1.158 204 G CA 0.519 45.784 45.100 0.275 0.000 0.771 204 G HN 0.291 nan 8.290 nan 0.000 0.545 205 R N 0.390 120.922 120.500 0.053 0.000 2.083 205 R HA -0.056 4.285 4.340 0.002 0.000 0.237 205 R C 2.582 178.898 176.300 0.027 0.000 1.137 205 R CA 1.588 57.684 56.100 -0.006 0.000 0.951 205 R CB -0.359 29.959 30.300 0.029 0.000 0.851 205 R HN 0.473 nan 8.270 nan 0.000 0.434 206 E N 0.490 120.732 120.200 0.071 0.000 2.051 206 E HA -0.193 4.158 4.350 0.002 0.000 0.192 206 E C 2.097 178.755 176.600 0.097 0.000 0.991 206 E CA 1.213 57.659 56.400 0.076 0.000 0.799 206 E CB -0.183 29.569 29.700 0.087 0.000 0.748 206 E HN 0.373 nan 8.360 nan 0.000 0.449 207 A N 1.522 124.431 122.820 0.148 0.000 1.978 207 A HA -0.256 4.065 4.320 0.002 0.000 0.220 207 A C 2.044 179.773 177.584 0.242 0.000 1.170 207 A CA 1.705 53.863 52.037 0.201 0.000 0.636 207 A CB -0.361 18.809 19.000 0.284 0.000 0.810 207 A HN 0.069 nan 8.150 nan 0.000 0.448 208 K N -0.569 119.950 120.400 0.199 0.000 2.031 208 K HA 0.024 4.345 4.320 0.002 0.000 0.205 208 K C 2.220 178.852 176.600 0.053 0.000 1.049 208 K CA 1.018 57.376 56.287 0.119 0.000 0.939 208 K CB -0.305 32.037 32.500 -0.263 0.000 0.717 208 K HN 0.350 nan 8.250 nan 0.000 0.438 209 A N 1.023 123.856 122.820 0.022 0.000 1.933 209 A HA -0.211 4.110 4.320 0.002 0.000 0.218 209 A C 1.981 179.576 177.584 0.019 0.000 1.175 209 A CA 1.472 53.517 52.037 0.013 0.000 0.628 209 A CB -0.470 18.538 19.000 0.014 0.000 0.814 209 A HN 0.450 nan 8.150 nan 0.000 0.444 210 Q N -1.315 118.505 119.800 0.034 0.000 2.083 210 Q HA -0.074 4.267 4.340 0.002 0.000 0.198 210 Q C 1.990 177.971 176.000 -0.032 0.000 0.969 210 Q CA 1.343 57.160 55.803 0.023 0.000 0.838 210 Q CB -0.261 28.511 28.738 0.055 0.000 0.900 210 Q HN 0.641 nan 8.270 nan 0.000 0.436 211 I N 0.468 121.004 120.570 -0.057 0.000 2.546 211 I HA -0.179 3.992 4.170 0.002 0.000 0.255 211 I C 1.659 177.699 176.117 -0.128 0.000 1.163 211 I CA 1.052 62.240 61.300 -0.187 0.000 1.457 211 I CB 0.057 37.949 38.000 -0.180 0.000 1.092 211 I HN 0.153 nan 8.210 nan 0.000 0.434 212 L N -0.254 120.941 121.223 -0.047 0.000 2.156 212 L HA -0.139 4.202 4.340 0.002 0.000 0.208 212 L C 2.270 179.117 176.870 -0.038 0.000 1.095 212 L CA 1.171 55.991 54.840 -0.034 0.000 0.770 212 L CB -0.509 41.544 42.059 -0.010 0.000 0.914 212 L HN 0.269 nan 8.230 nan 0.000 0.439 213 E N -0.056 120.126 120.200 -0.031 0.000 2.158 213 E HA -0.110 4.241 4.350 0.002 0.000 0.191 213 E C 2.163 178.746 176.600 -0.028 0.000 0.982 213 E CA 0.963 57.351 56.400 -0.019 0.000 0.823 213 E CB -0.005 29.695 29.700 -0.001 0.000 0.766 213 E HN 0.461 nan 8.360 nan 0.000 0.468 214 A N 0.792 123.579 122.820 -0.055 0.000 2.030 214 A HA -0.032 4.289 4.320 0.002 0.000 0.215 214 A C 1.656 179.188 177.584 -0.087 0.000 1.164 214 A CA 0.727 52.731 52.037 -0.055 0.000 0.697 214 A CB 0.320 19.291 19.000 -0.048 0.000 0.827 214 A HN -0.014 nan 8.150 nan 0.000 0.457 215 E N -2.102 118.024 120.200 -0.122 0.000 2.639 215 E HA 0.193 4.544 4.350 0.002 0.000 0.225 215 E C 1.060 177.617 176.600 -0.071 0.000 0.921 215 E CA 0.607 56.941 56.400 -0.109 0.000 1.184 215 E CB 0.465 30.065 29.700 -0.166 0.000 1.160 215 E HN 0.660 nan 8.360 nan 0.000 0.547 216 G N 2.688 111.453 108.800 -0.058 0.000 2.175 216 G HA2 -0.334 3.627 3.960 0.002 0.000 0.265 216 G HA3 -0.334 3.627 3.960 0.002 0.000 0.265 216 G C 0.281 175.162 174.900 -0.032 0.000 0.979 216 G CA 1.485 46.563 45.100 -0.037 0.000 0.663 216 G HN 0.398 nan 8.290 nan 0.000 0.533 217 Q N -1.254 118.521 119.800 -0.042 0.000 2.511 217 Q HA 0.785 5.126 4.340 0.002 0.000 0.289 217 Q C -0.278 175.709 176.000 -0.021 0.000 1.021 217 Q CA -1.364 54.423 55.803 -0.026 0.000 0.785 217 Q CB 1.267 29.988 28.738 -0.028 0.000 1.472 217 Q HN 0.205 nan 8.270 nan 0.000 0.411 218 L N 1.817 123.047 121.223 0.012 0.000 2.453 218 L HA 0.461 4.802 4.340 0.002 0.000 0.261 218 L C -1.825 175.034 176.870 -0.018 0.000 1.179 218 L CA -1.904 52.967 54.840 0.052 0.000 0.813 218 L CB 0.262 42.388 42.059 0.111 0.000 1.110 218 L HN 0.583 nan 8.230 nan 0.000 0.466 219 P HA 0.074 nan 4.420 nan 0.000 0.276 219 P C -0.657 176.584 177.300 -0.099 0.000 1.244 219 P CA -0.382 62.651 63.100 -0.111 0.000 0.801 219 P CB 1.185 32.774 31.700 -0.185 0.000 1.006 220 D N -0.311 120.045 120.400 -0.073 0.000 2.213 220 D HA 0.055 4.696 4.640 0.002 0.000 0.205 220 D C 0.332 176.582 176.300 -0.083 0.000 0.961 220 D CA 1.258 55.221 54.000 -0.062 0.000 0.853 220 D CB 0.439 41.217 40.800 -0.036 0.000 0.967 220 D HN 0.132 nan 8.370 nan 0.000 0.496 221 V N 1.194 121.053 119.914 -0.092 0.000 2.851 221 V HA 0.362 4.483 4.120 0.002 0.000 0.307 221 V C -0.572 175.455 176.094 -0.112 0.000 1.129 221 V CA -0.765 61.476 62.300 -0.098 0.000 0.932 221 V CB 3.001 34.801 31.823 -0.038 0.000 1.024 221 V HN -0.126 nan 8.190 nan 0.000 0.426 222 I N 3.560 124.045 120.570 -0.142 0.000 2.406 222 I HA 0.633 4.804 4.170 0.002 0.000 0.290 222 I C -0.926 175.237 176.117 0.076 0.000 0.999 222 I CA -0.889 60.364 61.300 -0.077 0.000 1.124 222 I CB 2.135 40.032 38.000 -0.172 0.000 1.289 222 I HN 0.314 nan 8.210 nan 0.000 0.441 223 V N 5.173 125.164 119.914 0.128 0.000 2.540 223 V HA 0.864 4.985 4.120 0.002 0.000 0.302 223 V C -0.162 176.013 176.094 0.135 0.000 1.035 223 V CA -0.477 61.921 62.300 0.163 0.000 0.873 223 V CB 1.601 33.524 31.823 0.167 0.000 0.992 223 V HN 0.845 nan 8.190 nan 0.000 0.428 224 A N 2.934 125.810 122.820 0.094 0.000 2.520 224 A HA 0.735 5.056 4.320 0.002 0.000 0.298 224 A C -0.198 177.337 177.584 -0.082 0.000 1.051 224 A CA -0.468 51.544 52.037 -0.042 0.000 0.690 224 A CB 1.240 20.119 19.000 -0.202 0.000 1.281 224 A HN 1.377 nan 8.150 nan 0.000 0.402 225 C N 0.626 119.877 119.300 -0.082 0.000 2.656 225 C HA 0.732 5.193 4.460 0.002 0.000 0.391 225 C C 0.183 175.073 174.990 -0.167 0.000 1.300 225 C CA -0.484 58.478 59.018 -0.093 0.000 2.302 225 C CB -0.298 27.397 27.740 -0.076 0.000 2.655 225 C HN 0.736 nan 8.230 nan 0.000 0.656 226 V N 3.578 123.391 119.914 -0.168 0.000 2.447 226 V HA 0.615 4.736 4.120 0.002 0.000 0.292 226 V C 0.784 176.777 176.094 -0.169 0.000 1.021 226 V CA 0.657 62.828 62.300 -0.215 0.000 0.850 226 V CB 0.763 32.430 31.823 -0.260 0.000 1.005 226 V HN 1.310 nan 8.190 nan 0.000 0.426 227 G N 3.288 112.004 108.800 -0.140 0.000 2.606 227 G HA2 0.323 4.284 3.960 0.002 0.000 0.213 227 G HA3 0.323 4.284 3.960 0.002 0.000 0.213 227 G C 1.291 176.150 174.900 -0.067 0.000 2.020 227 G CA 0.714 45.774 45.100 -0.067 0.000 0.814 227 G HN 0.816 nan 8.290 nan 0.000 0.685 228 G N -0.768 107.954 108.800 -0.131 0.000 2.464 228 G HA2 0.354 4.315 3.960 0.002 0.000 0.217 228 G HA3 0.354 4.315 3.960 0.002 0.000 0.217 228 G C 1.164 175.969 174.900 -0.159 0.000 1.138 228 G CA 1.121 46.062 45.100 -0.264 0.000 0.793 228 G HN 1.869 nan 8.290 nan 0.000 0.539 229 G N -0.462 108.260 108.800 -0.129 0.000 2.183 229 G HA2 -0.192 3.769 3.960 0.002 0.000 0.168 229 G HA3 -0.192 3.769 3.960 0.002 0.000 0.168 229 G C 1.402 176.357 174.900 0.093 0.000 1.008 229 G CA 1.010 46.093 45.100 -0.028 0.000 0.677 229 G HN 1.166 nan 8.290 nan 0.000 0.498 230 S N 1.122 116.815 115.700 -0.012 0.000 2.371 230 S HA -0.128 4.343 4.470 0.002 0.000 0.224 230 S C 2.060 176.652 174.600 -0.014 0.000 1.029 230 S CA 1.886 60.093 58.200 0.013 0.000 0.978 230 S CB -0.518 62.717 63.200 0.058 0.000 0.833 230 S HN 1.128 nan 8.310 nan 0.000 0.466 231 N N 2.564 121.149 118.700 -0.191 0.000 2.331 231 N HA 0.101 4.842 4.740 0.002 0.000 0.180 231 N C 1.687 177.022 175.510 -0.292 0.000 1.019 231 N CA 1.159 53.948 53.050 -0.436 0.000 0.881 231 N CB -0.542 37.294 38.487 -1.086 0.000 0.972 231 N HN 0.506 nan 8.380 nan 0.000 0.435 232 A N 0.474 123.100 122.820 -0.323 0.000 1.872 232 A HA 0.067 4.388 4.320 0.002 0.000 0.214 232 A C 2.228 179.458 177.584 -0.589 0.000 1.187 232 A CA 1.137 52.798 52.037 -0.626 0.000 0.614 232 A CB -0.424 18.186 19.000 -0.649 0.000 0.826 232 A HN 0.253 nan 8.150 nan 0.000 0.442 233 M N -0.065 119.421 119.600 -0.191 0.000 2.159 233 M HA -0.087 4.394 4.480 0.002 0.000 0.263 233 M C 2.265 178.593 176.300 0.048 0.000 1.063 233 M CA 1.276 56.531 55.300 -0.075 0.000 1.110 233 M CB -1.903 30.615 32.600 -0.137 0.000 1.374 233 M HN 0.475 nan 8.290 nan 0.000 0.411 234 G N -0.207 108.596 108.800 0.006 0.000 2.440 234 G HA2 -0.233 3.728 3.960 0.002 0.000 0.218 234 G HA3 -0.233 3.728 3.960 0.002 0.000 0.218 234 G C 1.641 176.640 174.900 0.165 0.000 1.154 234 G CA 0.825 45.974 45.100 0.081 0.000 0.767 234 G HN 0.496 nan 8.290 nan 0.000 0.552 235 I N -1.427 119.230 120.570 0.147 0.000 3.228 235 I HA 0.199 4.370 4.170 0.002 0.000 0.279 235 I C 1.862 178.308 176.117 0.548 0.000 1.221 235 I CA 0.092 61.569 61.300 0.294 0.000 1.458 235 I CB 0.174 38.287 38.000 0.189 0.000 1.105 235 I HN 0.016 nan 8.210 nan 0.000 0.445 236 F N 0.262 120.364 119.950 0.253 0.000 2.118 236 F HA -0.129 4.400 4.527 0.002 0.000 0.293 236 F C 2.292 178.285 175.800 0.321 0.000 1.102 236 F CA 0.866 59.020 58.000 0.258 0.000 1.247 236 F CB -1.628 37.477 39.000 0.174 0.000 1.017 236 F HN 0.067 nan 8.300 nan 0.000 0.475 237 Y N 1.463 121.975 120.300 0.353 0.000 2.003 237 Y HA -0.264 4.287 4.550 0.002 0.000 0.261 237 Y C -0.709 175.276 175.900 0.142 0.000 1.211 237 Y CA 2.595 60.819 58.100 0.206 0.000 1.098 237 Y CB -2.052 36.486 38.460 0.131 0.000 0.925 237 Y HN -0.029 nan 8.280 nan 0.000 0.498 238 P HA -0.144 nan 4.420 nan 0.000 0.229 238 P C 0.492 177.561 177.300 -0.385 0.000 1.150 238 P CA 1.675 64.666 63.100 -0.180 0.000 0.765 238 P CB -0.320 31.234 31.700 -0.242 0.000 0.783 239 F N -3.329 116.620 119.950 -0.003 0.000 2.706 239 F HA 0.077 4.606 4.527 0.003 0.000 0.308 239 F C 1.974 177.731 175.800 -0.072 0.000 1.095 239 F CA 0.014 57.996 58.000 -0.029 0.000 1.244 239 F CB -0.572 38.423 39.000 -0.008 0.000 1.063 239 F HN -0.343 nan 8.300 nan 0.000 0.582 240 V N 0.613 120.555 119.914 0.047 0.000 2.380 240 V HA -0.347 3.774 4.120 0.002 0.000 0.251 240 V C 1.487 177.567 176.094 -0.025 0.000 1.063 240 V CA 2.324 64.616 62.300 -0.014 0.000 1.055 240 V CB -0.720 31.056 31.823 -0.080 0.000 0.657 240 V HN 0.444 nan 8.190 nan 0.000 0.455 241 N N -0.560 118.109 118.700 -0.052 0.000 2.398 241 N HA -0.020 4.721 4.740 0.002 0.000 0.188 241 N C -0.088 175.416 175.510 -0.010 0.000 1.122 241 N CA 0.027 53.056 53.050 -0.035 0.000 0.866 241 N CB 0.176 38.629 38.487 -0.056 0.000 0.970 241 N HN 0.446 nan 8.380 nan 0.000 0.462 242 D N 1.321 121.731 120.400 0.017 0.000 2.563 242 D HA 0.058 4.699 4.640 0.002 0.000 0.222 242 D C 0.763 177.079 176.300 0.026 0.000 1.145 242 D CA -0.068 53.956 54.000 0.039 0.000 1.001 242 D CB 0.803 41.668 40.800 0.109 0.000 1.049 242 D HN -0.041 nan 8.370 nan 0.000 0.515 243 K N 0.820 121.223 120.400 0.005 0.000 2.189 243 K HA -0.189 4.132 4.320 0.002 0.000 0.207 243 K C 1.497 178.088 176.600 -0.015 0.000 1.046 243 K CA 0.978 57.261 56.287 -0.008 0.000 0.928 243 K CB 0.172 32.668 32.500 -0.007 0.000 0.720 243 K HN 0.199 nan 8.250 nan 0.000 0.458 244 K N 0.521 120.916 120.400 -0.007 0.000 2.366 244 K HA 0.033 4.355 4.320 0.002 0.000 0.198 244 K C 0.439 177.021 176.600 -0.031 0.000 1.044 244 K CA 0.144 56.421 56.287 -0.016 0.000 0.973 244 K CB 0.045 32.541 32.500 -0.008 0.000 0.767 244 K HN -0.073 nan 8.250 nan 0.000 0.475 245 V N 2.971 122.868 119.914 -0.028 0.000 2.405 245 V HA 0.082 4.203 4.120 0.002 0.000 0.264 245 V C 0.516 176.533 176.094 -0.128 0.000 1.048 245 V CA -0.557 61.698 62.300 -0.075 0.000 0.966 245 V CB 0.659 32.455 31.823 -0.046 0.000 1.015 245 V HN 0.057 nan 8.190 nan 0.000 0.477 246 K N 5.573 125.886 120.400 -0.144 0.000 2.322 246 K HA 0.479 4.800 4.320 0.002 0.000 0.283 246 K C -0.940 175.496 176.600 -0.272 0.000 1.042 246 K CA -0.426 55.759 56.287 -0.170 0.000 0.958 246 K CB 0.518 32.949 32.500 -0.115 0.000 0.984 246 K HN 0.601 nan 8.250 nan 0.000 0.473 247 L N 4.577 125.564 121.223 -0.393 0.000 2.313 247 L HA 0.471 4.812 4.340 0.002 0.000 0.283 247 L C -0.896 175.635 176.870 -0.565 0.000 1.013 247 L CA -1.179 53.225 54.840 -0.726 0.000 0.816 247 L CB 1.821 43.153 42.059 -1.212 0.000 1.236 247 L HN 0.296 nan 8.230 nan 0.000 0.419 248 V N 1.907 121.618 119.914 -0.338 0.000 2.483 248 V HA 0.592 4.713 4.120 0.002 0.000 0.297 248 V C 0.371 176.447 176.094 -0.029 0.000 1.027 248 V CA -0.495 61.670 62.300 -0.226 0.000 0.855 248 V CB 1.837 33.590 31.823 -0.117 0.000 0.995 248 V HN 0.867 nan 8.190 nan 0.000 0.424 249 G N 3.346 111.981 108.800 -0.274 0.000 2.356 249 G HA2 0.593 4.554 3.960 0.002 0.000 0.322 249 G HA3 0.593 4.554 3.960 0.002 0.000 0.322 249 G C -0.909 173.911 174.900 -0.132 0.000 1.125 249 G CA -0.426 44.608 45.100 -0.111 0.000 0.885 249 G HN 0.549 nan 8.290 nan 0.000 0.467 250 V N 2.746 122.604 119.914 -0.093 0.000 2.357 250 V HA 0.324 4.445 4.120 0.002 0.000 0.284 250 V C 0.071 176.135 176.094 -0.049 0.000 1.018 250 V CA -0.683 61.559 62.300 -0.095 0.000 0.841 250 V CB 1.074 32.873 31.823 -0.041 0.000 0.991 250 V HN 0.807 nan 8.190 nan 0.000 0.437 251 E N 2.436 122.615 120.200 -0.034 0.000 2.250 251 E HA 0.697 5.048 4.350 0.002 0.000 0.265 251 E C -0.057 176.549 176.600 0.010 0.000 1.033 251 E CA -0.856 55.520 56.400 -0.039 0.000 0.888 251 E CB 1.586 31.269 29.700 -0.027 0.000 1.151 251 E HN 0.769 nan 8.360 nan 0.000 0.412 252 A N 0.952 123.755 122.820 -0.027 0.000 2.438 252 A HA 0.295 4.616 4.320 0.002 0.000 0.280 252 A C 0.996 178.661 177.584 0.134 0.000 1.160 252 A CA 0.198 52.261 52.037 0.043 0.000 0.821 252 A CB -0.204 18.756 19.000 -0.067 0.000 1.101 252 A HN 0.759 nan 8.150 nan 0.000 0.515 253 G N 1.995 110.892 108.800 0.161 0.000 2.880 253 G HA2 0.387 4.348 3.960 0.002 0.000 0.209 253 G HA3 0.387 4.348 3.960 0.002 0.000 0.209 253 G C 1.168 176.172 174.900 0.173 0.000 1.157 253 G CA 0.791 45.957 45.100 0.110 0.000 0.779 253 G HN 1.845 nan 8.290 nan 0.000 0.539 254 G N 0.981 109.898 108.800 0.194 0.000 2.672 254 G HA2 -0.407 3.554 3.960 0.002 0.000 0.324 254 G HA3 -0.407 3.554 3.960 0.002 0.000 0.324 254 G C 1.014 176.050 174.900 0.227 0.000 1.286 254 G CA 0.997 46.233 45.100 0.226 0.000 1.004 254 G HN 0.381 nan 8.290 nan 0.000 0.548 255 K N 2.165 122.723 120.400 0.262 0.000 2.551 255 K HA 0.466 4.787 4.320 0.002 0.000 0.192 255 K C 0.885 177.550 176.600 0.107 0.000 1.027 255 K CA 1.436 57.813 56.287 0.150 0.000 1.059 255 K CB -0.294 32.261 32.500 0.092 0.000 0.831 255 K HN 1.976 nan 8.250 nan 0.000 0.508 256 G N -0.510 108.359 108.800 0.115 0.000 2.697 256 G HA2 -0.156 3.805 3.960 0.002 0.000 0.684 256 G HA3 -0.156 3.805 3.960 0.002 0.000 0.684 256 G C 0.200 175.127 174.900 0.046 0.000 1.274 256 G CA -0.694 44.443 45.100 0.061 0.000 0.806 256 G HN 0.069 nan 8.290 nan 0.000 0.644 257 L N 0.753 121.939 121.223 -0.061 0.000 2.012 257 L HA -0.112 4.229 4.340 0.002 0.000 0.210 257 L C 2.927 179.761 176.870 -0.060 0.000 1.073 257 L CA 2.171 56.879 54.840 -0.220 0.000 0.748 257 L CB -0.227 41.686 42.059 -0.243 0.000 0.891 257 L HN 0.874 nan 8.230 nan 0.000 0.431 258 E N -0.148 120.047 120.200 -0.008 0.000 2.516 258 E HA -0.138 4.213 4.350 0.002 0.000 0.199 258 E C 1.676 178.309 176.600 0.055 0.000 1.069 258 E CA 1.144 57.558 56.400 0.025 0.000 0.876 258 E CB -0.349 29.360 29.700 0.015 0.000 0.843 258 E HN 0.523 nan 8.360 nan 0.000 0.530 259 S N -0.688 115.061 115.700 0.082 0.000 2.575 259 S HA 0.318 4.789 4.470 0.002 0.000 0.215 259 S C 1.698 176.364 174.600 0.110 0.000 0.966 259 S CA 0.403 58.652 58.200 0.082 0.000 0.911 259 S CB -0.052 63.191 63.200 0.073 0.000 0.780 259 S HN 0.437 nan 8.310 nan 0.000 0.514 260 G N 1.648 110.564 108.800 0.194 0.000 2.257 260 G HA2 -0.265 3.696 3.960 0.002 0.000 0.267 260 G HA3 -0.265 3.696 3.960 0.002 0.000 0.267 260 G C 0.175 175.119 174.900 0.074 0.000 0.984 260 G CA 0.518 45.719 45.100 0.169 0.000 0.626 260 G HN 0.490 nan 8.290 nan 0.000 0.540 261 K N 2.002 122.488 120.400 0.144 0.000 2.229 261 K HA 0.355 4.676 4.320 0.002 0.000 0.247 261 K C 0.586 177.345 176.600 0.265 0.000 1.117 261 K CA 0.139 56.493 56.287 0.112 0.000 1.036 261 K CB 0.006 32.528 32.500 0.036 0.000 1.654 261 K HN 0.899 nan 8.250 nan 0.000 0.405 262 H N -2.402 116.748 119.070 0.134 0.000 3.234 262 H HA 0.325 4.883 4.556 0.003 0.000 0.280 262 H C -0.939 174.415 175.328 0.043 0.000 1.601 262 H CA -0.758 55.345 56.048 0.092 0.000 1.198 262 H CB 1.295 31.097 29.762 0.066 0.000 1.840 262 H HN 0.050 nan 8.280 nan 0.000 0.681 263 S N -0.509 115.285 115.700 0.158 0.000 2.646 263 S HA 0.461 4.932 4.470 0.002 0.000 0.217 263 S C -0.845 173.848 174.600 0.154 0.000 0.836 263 S CA 0.212 58.446 58.200 0.057 0.000 1.094 263 S CB -0.762 62.432 63.200 -0.010 0.000 1.557 263 S HN 0.878 nan 8.310 nan 0.000 0.449 264 A N 1.013 124.068 122.820 0.393 0.000 3.016 264 A HA 0.578 4.899 4.320 0.002 0.000 0.303 264 A C 1.256 178.911 177.584 0.119 0.000 1.507 264 A CA -0.249 51.889 52.037 0.168 0.000 1.196 264 A CB -0.211 18.817 19.000 0.047 0.000 1.169 264 A HN 0.453 nan 8.150 nan 0.000 0.544 265 S N 1.203 116.933 115.700 0.050 0.000 2.359 265 S HA -0.161 4.310 4.470 0.002 0.000 0.224 265 S C 1.846 176.427 174.600 -0.031 0.000 1.035 265 S CA 1.648 59.868 58.200 0.032 0.000 1.018 265 S CB -0.330 62.862 63.200 -0.013 0.000 0.876 265 S HN 0.711 nan 8.310 nan 0.000 0.448 266 L N 1.568 122.669 121.223 -0.203 0.000 2.056 266 L HA -0.077 4.264 4.340 0.002 0.000 0.207 266 L C 2.103 178.802 176.870 -0.285 0.000 1.078 266 L CA 0.937 55.509 54.840 -0.447 0.000 0.749 266 L CB -0.450 41.261 42.059 -0.579 0.000 0.901 266 L HN 0.302 nan 8.230 nan 0.000 0.433 267 N N -0.613 118.007 118.700 -0.135 0.000 2.416 267 N HA 0.023 4.764 4.740 0.002 0.000 0.177 267 N C 1.188 176.681 175.510 -0.028 0.000 1.036 267 N CA 1.177 54.180 53.050 -0.078 0.000 0.901 267 N CB 0.606 39.050 38.487 -0.072 0.000 0.976 267 N HN 0.293 nan 8.380 nan 0.000 0.444 268 A N -0.442 122.394 122.820 0.027 0.000 2.701 268 A HA 0.431 4.752 4.320 0.002 0.000 0.241 268 A C 0.939 178.619 177.584 0.160 0.000 1.231 268 A CA -0.055 52.037 52.037 0.091 0.000 1.003 268 A CB 0.120 19.175 19.000 0.092 0.000 1.281 268 A HN 0.186 nan 8.150 nan 0.000 0.600 269 G N -0.026 108.881 108.800 0.178 0.000 2.532 269 G HA2 0.521 4.482 3.960 0.002 0.000 0.291 269 G HA3 0.521 4.482 3.960 0.002 0.000 0.291 269 G C -0.269 174.781 174.900 0.251 0.000 1.349 269 G CA -0.051 45.170 45.100 0.202 0.000 1.038 269 G HN 0.620 nan 8.290 nan 0.000 0.518 270 Q N -2.029 117.869 119.800 0.162 0.000 2.544 270 Q HA 0.628 4.969 4.340 0.002 0.000 0.291 270 Q C -1.256 174.633 176.000 -0.186 0.000 1.068 270 Q CA -0.969 54.847 55.803 0.022 0.000 0.785 270 Q CB 1.807 30.566 28.738 0.036 0.000 1.481 270 Q HN 0.313 nan 8.270 nan 0.000 0.430 271 V N 0.784 120.482 119.914 -0.359 0.000 2.655 271 V HA 0.583 4.704 4.120 0.002 0.000 0.300 271 V C 0.548 176.649 176.094 0.011 0.000 1.044 271 V CA 1.084 63.214 62.300 -0.284 0.000 1.095 271 V CB 0.380 32.097 31.823 -0.177 0.000 0.952 271 V HN 0.890 nan 8.190 nan 0.000 0.485 272 G N 3.177 112.092 108.800 0.191 0.000 2.619 272 G HA2 0.592 4.553 3.960 0.002 0.000 0.305 272 G HA3 0.592 4.553 3.960 0.002 0.000 0.305 272 G C -1.836 173.216 174.900 0.253 0.000 1.330 272 G CA -0.493 44.725 45.100 0.196 0.000 0.789 272 G HN 0.525 nan 8.290 nan 0.000 0.487 273 V N 0.449 120.374 119.914 0.019 0.000 2.487 273 V HA 0.819 4.940 4.120 0.002 0.000 0.298 273 V C -1.206 174.796 176.094 -0.154 0.000 1.028 273 V CA -0.444 61.836 62.300 -0.034 0.000 0.860 273 V CB 1.221 32.921 31.823 -0.206 0.000 0.991 273 V HN 0.853 nan 8.190 nan 0.000 0.427 274 F N 3.049 122.774 119.950 -0.374 0.000 2.688 274 F HA 0.460 4.988 4.527 0.002 0.000 0.308 274 F C 0.141 175.980 175.800 0.065 0.000 1.117 274 F CA -0.458 57.275 58.000 -0.446 0.000 0.976 274 F CB 1.150 39.411 39.000 -1.231 0.000 1.291 274 F HN 0.776 nan 8.300 nan 0.000 0.439 275 H N 3.087 121.542 119.070 -1.026 0.000 2.861 275 H HA -0.153 4.404 4.556 0.001 0.000 0.289 275 H C 1.123 176.386 175.328 -0.107 0.000 1.176 275 H CA 1.050 56.746 56.048 -0.587 0.000 1.146 275 H CB -0.840 28.701 29.762 -0.369 0.000 1.330 275 H HN 1.816 nan 8.280 nan 0.000 0.379 276 G N 0.118 108.985 108.800 0.111 0.000 2.176 276 G HA2 -0.328 3.633 3.960 0.002 0.000 0.252 276 G HA3 -0.328 3.633 3.960 0.002 0.000 0.252 276 G C 0.191 175.271 174.900 0.301 0.000 1.024 276 G CA 0.721 45.948 45.100 0.212 0.000 0.755 276 G HN 0.781 nan 8.290 nan 0.000 0.507 277 M N -1.660 118.152 119.600 0.353 0.000 2.484 277 M HA 0.804 5.285 4.480 0.002 0.000 0.289 277 M C -1.132 175.441 176.300 0.455 0.000 1.206 277 M CA -1.274 54.276 55.300 0.416 0.000 0.892 277 M CB 2.254 35.045 32.600 0.318 0.000 1.712 277 M HN 0.188 nan 8.290 nan 0.000 0.462 278 L N 2.619 124.111 121.223 0.448 0.000 2.257 278 L HA 0.711 5.052 4.340 0.002 0.000 0.290 278 L C -0.704 176.474 176.870 0.513 0.000 1.044 278 L CA 0.278 55.355 54.840 0.396 0.000 0.810 278 L CB 1.270 43.557 42.059 0.379 0.000 1.193 278 L HN 1.054 nan 8.230 nan 0.000 0.425 279 S N 2.878 118.838 115.700 0.435 0.000 2.815 279 S HA 0.459 4.930 4.470 0.002 0.000 0.296 279 S C -1.667 172.854 174.600 -0.131 0.000 1.224 279 S CA -0.463 57.820 58.200 0.138 0.000 0.938 279 S CB 0.569 63.708 63.200 -0.102 0.000 1.285 279 S HN 0.407 nan 8.310 nan 0.000 0.549 280 Y N 0.946 120.994 120.300 -0.420 0.000 2.320 280 Y HA 0.668 5.219 4.550 0.002 0.000 0.334 280 Y C -0.327 175.214 175.900 -0.600 0.000 1.055 280 Y CA 0.010 57.918 58.100 -0.321 0.000 1.143 280 Y CB 0.821 39.117 38.460 -0.273 0.000 1.193 280 Y HN 0.437 nan 8.280 nan 0.000 0.477 281 F N 1.630 121.649 119.950 0.114 0.000 2.650 281 F HA 0.541 5.070 4.527 0.002 0.000 0.320 281 F C -0.921 174.886 175.800 0.012 0.000 1.091 281 F CA -1.178 56.851 58.000 0.048 0.000 0.962 281 F CB 1.349 40.341 39.000 -0.013 0.000 1.363 281 F HN 0.059 nan 8.300 nan 0.000 0.482 282 L N 2.515 123.839 121.223 0.168 0.000 2.287 282 L HA 0.422 4.763 4.340 0.002 0.000 0.280 282 L C -0.768 176.098 176.870 -0.006 0.000 1.055 282 L CA -0.211 54.664 54.840 0.057 0.000 0.863 282 L CB 0.505 42.556 42.059 -0.012 0.000 1.245 282 L HN 0.565 nan 8.230 nan 0.000 0.432 283 Q N 1.158 120.962 119.800 0.007 0.000 2.297 283 Q HA 0.352 4.693 4.340 0.002 0.000 0.268 283 Q C -0.904 175.076 176.000 -0.033 0.000 1.045 283 Q CA -1.072 54.703 55.803 -0.046 0.000 0.861 283 Q CB 2.467 31.181 28.738 -0.040 0.000 1.344 283 Q HN 0.546 nan 8.270 nan 0.000 0.452 284 D N -0.943 119.426 120.400 -0.051 0.000 2.433 284 D HA -0.055 4.586 4.640 0.002 0.000 0.255 284 D C 0.664 176.950 176.300 -0.022 0.000 1.226 284 D CA -0.445 53.535 54.000 -0.034 0.000 1.015 284 D CB 0.414 41.188 40.800 -0.043 0.000 1.091 284 D HN 0.658 nan 8.370 nan 0.000 0.527 285 E N -0.821 119.370 120.200 -0.014 0.000 2.331 285 E HA -0.256 4.095 4.350 0.002 0.000 0.199 285 E C 0.409 177.001 176.600 -0.013 0.000 1.008 285 E CA 1.112 57.507 56.400 -0.008 0.000 0.843 285 E CB -0.475 29.222 29.700 -0.005 0.000 0.761 285 E HN 0.614 nan 8.360 nan 0.000 0.507 286 E N 0.107 120.294 120.200 -0.022 0.000 2.496 286 E HA 0.192 4.543 4.350 0.002 0.000 0.200 286 E C 0.567 177.146 176.600 -0.034 0.000 1.016 286 E CA 0.090 56.475 56.400 -0.025 0.000 0.962 286 E CB 0.846 30.530 29.700 -0.026 0.000 1.071 286 E HN 0.423 nan 8.360 nan 0.000 0.457 287 G N 1.639 110.416 108.800 -0.038 0.000 2.168 287 G HA2 -0.280 3.681 3.960 0.002 0.000 0.257 287 G HA3 -0.280 3.681 3.960 0.002 0.000 0.257 287 G C 0.177 175.024 174.900 -0.088 0.000 0.997 287 G CA 0.184 45.253 45.100 -0.053 0.000 0.708 287 G HN 0.167 nan 8.290 nan 0.000 0.520 288 Q N -0.127 119.618 119.800 -0.093 0.000 2.230 288 Q HA 0.462 4.803 4.340 0.002 0.000 0.253 288 Q C 0.941 176.834 176.000 -0.179 0.000 0.919 288 Q CA -0.956 54.769 55.803 -0.129 0.000 0.908 288 Q CB 1.294 29.975 28.738 -0.095 0.000 1.245 288 Q HN 0.268 nan 8.270 nan 0.000 0.437 289 I N 2.065 122.464 120.570 -0.285 0.000 2.741 289 I HA -0.096 4.075 4.170 0.002 0.000 0.288 289 I C 0.935 176.917 176.117 -0.224 0.000 1.192 289 I CA 0.628 61.713 61.300 -0.358 0.000 1.426 289 I CB -0.266 37.366 38.000 -0.614 0.000 1.367 289 I HN 0.357 nan 8.210 nan 0.000 0.563 290 K N 8.171 128.466 120.400 -0.175 0.000 2.144 290 K HA 0.400 4.721 4.320 0.002 0.000 0.270 290 K C -2.365 174.159 176.600 -0.126 0.000 1.005 290 K CA -1.451 54.761 56.287 -0.125 0.000 0.932 290 K CB 0.976 33.418 32.500 -0.098 0.000 1.021 290 K HN 0.232 nan 8.250 nan 0.000 0.462 291 P HA 0.024 nan 4.420 nan 0.000 0.271 291 P C -0.918 176.334 177.300 -0.080 0.000 1.216 291 P CA -0.193 62.861 63.100 -0.078 0.000 0.776 291 P CB 0.928 32.597 31.700 -0.052 0.000 0.881 292 T N -0.222 114.295 114.554 -0.062 0.000 2.952 292 T HA 0.607 4.958 4.350 0.002 0.000 0.286 292 T C -0.970 173.743 174.700 0.022 0.000 1.024 292 T CA -0.536 61.527 62.100 -0.061 0.000 1.029 292 T CB 1.171 70.001 68.868 -0.065 0.000 1.094 292 T HN 0.518 nan 8.240 nan 0.000 0.515 293 H N -0.335 118.696 119.070 -0.065 0.000 2.954 293 H HA 0.679 5.235 4.556 0.001 0.000 0.361 293 H C -1.270 174.069 175.328 0.019 0.000 1.122 293 H CA -0.220 55.816 56.048 -0.020 0.000 1.217 293 H CB 1.905 31.658 29.762 -0.015 0.000 1.776 293 H HN 0.909 nan 8.280 nan 0.000 0.533 294 S N 4.073 119.162 115.700 -1.018 0.000 2.558 294 S HA 0.177 4.648 4.470 0.002 0.000 0.277 294 S C 0.315 174.618 174.600 -0.494 0.000 1.143 294 S CA -0.589 57.223 58.200 -0.647 0.000 0.865 294 S CB 0.786 63.843 63.200 -0.238 0.000 1.102 294 S HN 0.804 nan 8.310 nan 0.000 0.454 295 I N 2.857 123.297 120.570 -0.216 0.000 2.756 295 I HA 0.209 4.380 4.170 0.002 0.000 0.262 295 I C 0.819 176.918 176.117 -0.030 0.000 1.225 295 I CA 0.912 62.177 61.300 -0.059 0.000 1.472 295 I CB -0.283 37.719 38.000 0.003 0.000 1.094 295 I HN 0.689 nan 8.210 nan 0.000 0.454 296 A N 1.293 124.109 122.820 -0.007 0.000 2.260 296 A HA 0.417 4.738 4.320 0.002 0.000 0.312 296 A C -1.696 175.861 177.584 -0.045 0.000 1.321 296 A CA -1.408 50.628 52.037 -0.002 0.000 0.928 296 A CB 0.080 19.078 19.000 -0.002 0.000 1.158 296 A HN 0.103 nan 8.150 nan 0.000 0.542 297 P HA -0.209 nan 4.420 nan 0.000 0.215 297 P C 1.704 179.004 177.300 0.001 0.000 1.163 297 P CA 2.192 65.289 63.100 -0.006 0.000 0.894 297 P CB 0.206 31.912 31.700 0.010 0.000 0.791 298 G N -0.900 107.904 108.800 0.006 0.000 2.535 298 G HA2 -0.143 3.818 3.960 0.002 0.000 0.218 298 G HA3 -0.143 3.818 3.960 0.002 0.000 0.218 298 G C 0.884 175.782 174.900 -0.003 0.000 1.122 298 G CA 0.171 45.281 45.100 0.018 0.000 0.769 298 G HN 0.261 nan 8.290 nan 0.000 0.549 299 L N 1.623 122.814 121.223 -0.053 0.000 2.851 299 L HA 0.178 4.519 4.340 0.002 0.000 0.237 299 L C 1.376 178.227 176.870 -0.032 0.000 1.257 299 L CA -0.114 54.679 54.840 -0.079 0.000 1.061 299 L CB 0.139 42.074 42.059 -0.206 0.000 1.372 299 L HN 0.266 nan 8.230 nan 0.000 0.493 300 D N -0.851 119.560 120.400 0.018 0.000 2.271 300 D HA -0.180 4.461 4.640 0.002 0.000 0.206 300 D C 0.892 177.233 176.300 0.069 0.000 0.967 300 D CA -0.197 53.819 54.000 0.027 0.000 0.867 300 D CB -0.114 40.704 40.800 0.030 0.000 0.960 300 D HN 0.171 nan 8.370 nan 0.000 0.509 301 Y N 3.878 124.191 120.300 0.023 0.000 2.944 301 Y HA -0.040 4.511 4.550 0.001 0.000 0.340 301 Y C -1.478 174.468 175.900 0.077 0.000 1.275 301 Y CA -1.016 57.129 58.100 0.075 0.000 1.590 301 Y CB 0.617 39.124 38.460 0.077 0.000 1.218 301 Y HN -0.040 nan 8.280 nan 0.000 0.576 302 P HA 0.160 nan 4.420 nan 0.000 0.259 302 P C 0.051 177.373 177.300 0.036 0.000 1.480 302 P CA 0.976 63.971 63.100 -0.175 0.000 0.842 302 P CB -0.080 31.448 31.700 -0.286 0.000 1.513 303 G N -1.646 107.230 108.800 0.126 0.000 2.578 303 G HA2 0.457 4.418 3.960 0.002 0.000 0.302 303 G HA3 0.457 4.418 3.960 0.002 0.000 0.302 303 G C -2.018 172.987 174.900 0.174 0.000 1.243 303 G CA -0.246 44.904 45.100 0.084 0.000 0.843 303 G HN 0.054 nan 8.290 nan 0.000 0.486 304 V N -0.731 119.142 119.914 -0.068 0.000 3.120 304 V HA 0.748 4.869 4.120 0.002 0.000 0.303 304 V C 0.624 176.651 176.094 -0.112 0.000 1.238 304 V CA 0.267 62.518 62.300 -0.081 0.000 1.008 304 V CB 1.777 33.486 31.823 -0.190 0.000 1.064 304 V HN 1.809 nan 8.190 nan 0.000 0.434 305 G N 4.680 113.434 108.800 -0.076 0.000 2.474 305 G HA2 0.294 4.255 3.960 0.002 0.000 0.233 305 G HA3 0.294 4.255 3.960 0.002 0.000 0.233 305 G C -1.279 173.548 174.900 -0.122 0.000 1.278 305 G CA -0.027 45.016 45.100 -0.094 0.000 0.861 305 G HN 0.689 nan 8.290 nan 0.000 0.567 306 P HA -0.095 nan 4.420 nan 0.000 0.223 306 P C 1.129 178.314 177.300 -0.191 0.000 1.151 306 P CA 1.041 64.121 63.100 -0.033 0.000 0.787 306 P CB 0.372 32.217 31.700 0.241 0.000 0.788 307 E N -0.950 118.880 120.200 -0.616 0.000 2.204 307 E HA -0.186 4.165 4.350 0.002 0.000 0.194 307 E C 1.978 178.465 176.600 -0.188 0.000 0.989 307 E CA 0.702 56.723 56.400 -0.631 0.000 0.824 307 E CB -0.203 28.956 29.700 -0.901 0.000 0.756 307 E HN 0.306 nan 8.360 nan 0.000 0.477 308 H N -0.582 118.406 119.070 -0.136 0.000 2.372 308 H HA 0.052 4.609 4.556 0.002 0.000 0.301 308 H C 2.036 177.188 175.328 -0.293 0.000 1.065 308 H CA 1.248 57.224 56.048 -0.119 0.000 1.364 308 H CB -0.152 29.463 29.762 -0.244 0.000 1.406 308 H HN 0.294 nan 8.280 nan 0.000 0.521 309 A N 0.939 123.592 122.820 -0.279 0.000 1.908 309 A HA -0.254 4.067 4.320 0.002 0.000 0.218 309 A C 2.286 179.719 177.584 -0.253 0.000 1.181 309 A CA 1.722 53.412 52.037 -0.579 0.000 0.627 309 A CB -1.022 17.299 19.000 -1.132 0.000 0.818 309 A HN 0.464 nan 8.150 nan 0.000 0.445 310 Y N 0.446 120.740 120.300 -0.010 0.000 2.114 310 Y HA -0.140 4.412 4.550 0.003 0.000 0.284 310 Y C 1.981 178.010 175.900 0.214 0.000 1.143 310 Y CA 1.798 60.094 58.100 0.327 0.000 1.135 310 Y CB -0.476 38.235 38.460 0.417 0.000 0.980 310 Y HN 0.204 nan 8.280 nan 0.000 0.499 311 L N 0.500 121.794 121.223 0.119 0.000 2.127 311 L HA -0.256 4.085 4.340 0.002 0.000 0.211 311 L C 2.610 179.535 176.870 0.091 0.000 1.089 311 L CA 1.905 56.789 54.840 0.074 0.000 0.757 311 L CB -0.548 41.669 42.059 0.263 0.000 0.899 311 L HN 0.236 nan 8.230 nan 0.000 0.434 312 K N 0.744 121.203 120.400 0.097 0.000 2.062 312 K HA -0.224 4.097 4.320 0.002 0.000 0.205 312 K C 2.213 178.823 176.600 0.016 0.000 1.051 312 K CA 1.295 57.631 56.287 0.082 0.000 0.941 312 K CB 0.125 32.514 32.500 -0.185 0.000 0.719 312 K HN -0.008 nan 8.250 nan 0.000 0.440 313 K N 1.528 121.939 120.400 0.018 0.000 2.009 313 K HA -0.126 4.195 4.320 0.002 0.000 0.210 313 K C 1.916 178.507 176.600 -0.016 0.000 1.049 313 K CA 1.911 58.243 56.287 0.075 0.000 0.929 313 K CB -0.289 32.364 32.500 0.256 0.000 0.714 313 K HN 0.432 nan 8.250 nan 0.000 0.440 314 I N -1.319 119.155 120.570 -0.160 0.000 3.550 314 I HA 0.022 4.193 4.170 0.002 0.000 0.295 314 I C -0.373 175.693 176.117 -0.085 0.000 1.291 314 I CA 0.339 61.544 61.300 -0.158 0.000 1.298 314 I CB -0.422 37.389 38.000 -0.315 0.000 1.026 314 I HN 0.281 nan 8.210 nan 0.000 0.491 315 Q N 0.533 120.304 119.800 -0.048 0.000 2.481 315 Q HA -0.279 4.062 4.340 0.002 0.000 0.272 315 Q C 1.239 177.217 176.000 -0.037 0.000 1.157 315 Q CA 0.845 56.636 55.803 -0.020 0.000 0.935 315 Q CB -1.108 27.622 28.738 -0.014 0.000 1.338 315 Q HN 0.620 nan 8.270 nan 0.000 0.494 316 R N 0.543 121.015 120.500 -0.046 0.000 2.093 316 R HA 0.193 4.534 4.340 0.002 0.000 0.224 316 R C 0.266 176.505 176.300 -0.102 0.000 1.101 316 R CA 1.709 57.773 56.100 -0.059 0.000 0.979 316 R CB 0.378 30.655 30.300 -0.037 0.000 0.877 316 R HN 0.334 nan 8.270 nan 0.000 0.441 317 A N -0.107 122.671 122.820 -0.069 0.000 2.380 317 A HA 0.526 4.847 4.320 0.002 0.000 0.315 317 A C -1.287 176.169 177.584 -0.214 0.000 1.101 317 A CA -0.681 51.224 52.037 -0.220 0.000 0.771 317 A CB 1.127 19.997 19.000 -0.217 0.000 1.287 317 A HN 0.322 nan 8.150 nan 0.000 0.436 318 E N 0.565 120.524 120.200 -0.400 0.000 2.195 318 E HA 0.583 4.934 4.350 0.002 0.000 0.271 318 E C -1.941 174.317 176.600 -0.570 0.000 0.923 318 E CA -0.380 55.847 56.400 -0.287 0.000 0.790 318 E CB 1.017 30.609 29.700 -0.179 0.000 1.155 318 E HN 0.558 nan 8.360 nan 0.000 0.402 319 Y N 2.664 122.900 120.300 -0.106 0.000 2.350 319 Y HA 0.370 4.921 4.550 0.001 0.000 0.338 319 Y C 0.106 175.899 175.900 -0.178 0.000 0.961 319 Y CA -0.717 57.299 58.100 -0.139 0.000 1.100 319 Y CB 1.780 40.155 38.460 -0.141 0.000 1.179 319 Y HN 0.390 nan 8.280 nan 0.000 0.454 320 V N -0.833 118.984 119.914 -0.162 0.000 3.182 320 V HA 0.963 5.084 4.120 0.002 0.000 0.311 320 V C -0.339 175.674 176.094 -0.136 0.000 1.221 320 V CA -0.889 61.289 62.300 -0.202 0.000 1.060 320 V CB 1.792 33.333 31.823 -0.469 0.000 1.164 320 V HN 0.744 nan 8.190 nan 0.000 0.466 321 T N -1.689 112.814 114.554 -0.084 0.000 2.906 321 T HA 0.835 5.186 4.350 0.002 0.000 0.295 321 T C -1.064 173.664 174.700 0.045 0.000 1.061 321 T CA -0.696 61.397 62.100 -0.012 0.000 1.000 321 T CB 1.665 70.523 68.868 -0.017 0.000 1.103 321 T HN 1.037 nan 8.240 nan 0.000 0.486 322 V N 2.403 122.383 119.914 0.110 0.000 2.686 322 V HA 0.622 4.743 4.120 0.002 0.000 0.306 322 V C 0.697 176.844 176.094 0.087 0.000 1.065 322 V CA -0.702 61.661 62.300 0.105 0.000 0.894 322 V CB 2.298 34.185 31.823 0.107 0.000 1.004 322 V HN 1.344 nan 8.190 nan 0.000 0.424 323 T N -0.036 114.539 114.554 0.036 0.000 2.788 323 T HA 0.163 4.514 4.350 0.002 0.000 0.287 323 T C 0.806 175.492 174.700 -0.024 0.000 1.007 323 T CA -0.341 61.783 62.100 0.040 0.000 1.005 323 T CB 0.747 69.639 68.868 0.039 0.000 1.012 323 T HN 0.581 nan 8.240 nan 0.000 0.530 324 D N 0.011 120.432 120.400 0.035 0.000 2.104 324 D HA -0.131 4.510 4.640 0.002 0.000 0.194 324 D C 1.861 178.143 176.300 -0.030 0.000 0.994 324 D CA 1.563 55.569 54.000 0.010 0.000 0.830 324 D CB -0.298 40.554 40.800 0.087 0.000 0.959 324 D HN 0.877 nan 8.370 nan 0.000 0.452 325 E N 0.697 120.899 120.200 0.003 0.000 2.058 325 E HA -0.215 4.136 4.350 0.002 0.000 0.194 325 E C 1.756 178.352 176.600 -0.007 0.000 0.997 325 E CA 1.129 57.533 56.400 0.008 0.000 0.801 325 E CB 0.096 29.807 29.700 0.018 0.000 0.746 325 E HN 0.345 nan 8.360 nan 0.000 0.450 326 E N 0.135 120.319 120.200 -0.027 0.000 2.106 326 E HA -0.169 4.182 4.350 0.002 0.000 0.192 326 E C 2.046 178.606 176.600 -0.068 0.000 0.984 326 E CA 0.831 57.213 56.400 -0.029 0.000 0.806 326 E CB -0.131 29.557 29.700 -0.019 0.000 0.750 326 E HN 0.340 nan 8.360 nan 0.000 0.458 327 A N 1.353 124.059 122.820 -0.190 0.000 1.877 327 A HA -0.171 4.150 4.320 0.002 0.000 0.216 327 A C 2.180 179.726 177.584 -0.063 0.000 1.186 327 A CA 1.018 52.889 52.037 -0.277 0.000 0.620 327 A CB -0.597 17.956 19.000 -0.745 0.000 0.822 327 A HN 0.188 nan 8.150 nan 0.000 0.443 328 L N 0.036 121.234 121.223 -0.043 0.000 2.012 328 L HA -0.178 4.163 4.340 0.002 0.000 0.210 328 L C 2.318 179.299 176.870 0.186 0.000 1.073 328 L CA 2.224 57.081 54.840 0.029 0.000 0.748 328 L CB -0.525 41.547 42.059 0.021 0.000 0.891 328 L HN 0.370 nan 8.230 nan 0.000 0.431 329 K N -0.966 119.521 120.400 0.144 0.000 2.057 329 K HA -0.137 4.184 4.320 0.002 0.000 0.207 329 K C 2.045 178.743 176.600 0.164 0.000 1.049 329 K CA 1.359 57.747 56.287 0.170 0.000 0.931 329 K CB -0.405 32.142 32.500 0.079 0.000 0.714 329 K HN 0.443 nan 8.250 nan 0.000 0.440 330 A N 1.053 123.938 122.820 0.107 0.000 1.933 330 A HA -0.168 4.153 4.320 0.002 0.000 0.218 330 A C 1.970 179.622 177.584 0.113 0.000 1.175 330 A CA 1.043 53.130 52.037 0.084 0.000 0.628 330 A CB -0.664 18.368 19.000 0.053 0.000 0.814 330 A HN 0.361 nan 8.150 nan 0.000 0.444 331 F N 0.287 120.215 119.950 -0.036 0.000 2.095 331 F HA -0.250 4.278 4.527 0.001 0.000 0.298 331 F C 2.540 178.266 175.800 -0.122 0.000 1.104 331 F CA 2.325 60.264 58.000 -0.100 0.000 1.232 331 F CB -0.253 38.642 39.000 -0.175 0.000 0.987 331 F HN 0.368 nan 8.300 nan 0.000 0.475 332 H N -0.254 118.969 119.070 0.255 0.000 2.389 332 H HA -0.106 4.451 4.556 0.001 0.000 0.299 332 H C 2.255 177.587 175.328 0.006 0.000 1.081 332 H CA 1.475 57.596 56.048 0.120 0.000 1.345 332 H CB -0.279 29.562 29.762 0.130 0.000 1.393 332 H HN 0.346 nan 8.280 nan 0.000 0.520 333 E N 0.993 121.269 120.200 0.127 0.000 2.031 333 E HA -0.122 4.229 4.350 0.002 0.000 0.193 333 E C 2.532 179.125 176.600 -0.011 0.000 0.994 333 E CA 0.247 56.675 56.400 0.048 0.000 0.800 333 E CB -0.334 29.389 29.700 0.038 0.000 0.752 333 E HN 0.356 nan 8.360 nan 0.000 0.447 334 L N 0.824 122.018 121.223 -0.047 0.000 2.046 334 L HA -0.191 4.151 4.340 0.002 0.000 0.208 334 L C 2.406 179.205 176.870 -0.118 0.000 1.077 334 L CA 1.202 55.993 54.840 -0.082 0.000 0.747 334 L CB -0.330 41.666 42.059 -0.106 0.000 0.896 334 L HN 0.102 nan 8.230 nan 0.000 0.432 335 S N 0.116 115.707 115.700 -0.183 0.000 2.359 335 S HA -0.236 4.235 4.470 0.002 0.000 0.224 335 S C 1.766 176.308 174.600 -0.096 0.000 1.035 335 S CA 1.921 60.006 58.200 -0.192 0.000 1.018 335 S CB -0.317 62.720 63.200 -0.272 0.000 0.876 335 S HN 0.548 nan 8.310 nan 0.000 0.448 336 R N 0.628 121.099 120.500 -0.047 0.000 2.200 336 R HA 0.128 4.469 4.340 0.002 0.000 0.208 336 R C 1.644 177.928 176.300 -0.028 0.000 1.033 336 R CA 1.366 57.453 56.100 -0.022 0.000 1.000 336 R CB -0.752 29.554 30.300 0.009 0.000 0.906 336 R HN 0.202 nan 8.270 nan 0.000 0.462 337 T N 0.560 115.094 114.554 -0.033 0.000 3.010 337 T HA 0.095 4.446 4.350 0.002 0.000 0.252 337 T C 1.039 175.720 174.700 -0.031 0.000 1.047 337 T CA 0.661 62.742 62.100 -0.032 0.000 1.140 337 T CB 0.240 69.089 68.868 -0.032 0.000 0.885 337 T HN 0.214 nan 8.240 nan 0.000 0.464 338 E N -0.077 120.099 120.200 -0.039 0.000 2.601 338 E HA 0.284 4.635 4.350 0.002 0.000 0.219 338 E C 1.236 177.781 176.600 -0.092 0.000 0.964 338 E CA 0.256 56.640 56.400 -0.027 0.000 1.050 338 E CB 0.844 30.561 29.700 0.029 0.000 1.068 338 E HN 0.455 nan 8.360 nan 0.000 0.496 339 G N 2.141 110.885 108.800 -0.094 0.000 2.160 339 G HA2 -0.284 3.677 3.960 0.002 0.000 0.251 339 G HA3 -0.284 3.677 3.960 0.002 0.000 0.251 339 G C 0.220 175.033 174.900 -0.146 0.000 1.008 339 G CA 0.443 45.477 45.100 -0.110 0.000 0.724 339 G HN 0.254 nan 8.290 nan 0.000 0.514 340 I N 0.768 121.240 120.570 -0.162 0.000 2.389 340 I HA 0.415 4.586 4.170 0.002 0.000 0.288 340 I C 0.440 176.428 176.117 -0.216 0.000 0.999 340 I CA -1.020 60.173 61.300 -0.178 0.000 1.129 340 I CB 1.601 39.496 38.000 -0.176 0.000 1.288 340 I HN -0.053 nan 8.210 nan 0.000 0.444 341 I N 8.802 129.233 120.570 -0.233 0.000 2.291 341 I HA 0.263 4.434 4.170 0.002 0.000 0.292 341 I C -2.053 173.889 176.117 -0.291 0.000 1.064 341 I CA -1.632 59.443 61.300 -0.375 0.000 1.269 341 I CB 0.585 38.406 38.000 -0.299 0.000 1.418 341 I HN 0.261 nan 8.210 nan 0.000 0.485 342 P HA 0.259 nan 4.420 nan 0.000 0.279 342 P C -0.561 176.784 177.300 0.076 0.000 1.252 342 P CA -0.429 62.611 63.100 -0.100 0.000 0.811 342 P CB 1.413 33.074 31.700 -0.064 0.000 1.035 343 A N 2.014 124.907 122.820 0.123 0.000 2.407 343 A HA 0.158 4.479 4.320 0.002 0.000 0.248 343 A C 1.710 179.439 177.584 0.242 0.000 1.082 343 A CA -0.399 51.746 52.037 0.181 0.000 0.785 343 A CB -0.635 18.433 19.000 0.113 0.000 1.020 343 A HN 0.623 nan 8.150 nan 0.000 0.489 344 L N 0.542 121.899 121.223 0.224 0.000 2.187 344 L HA -0.201 4.140 4.340 0.002 0.000 0.213 344 L C 2.252 179.278 176.870 0.260 0.000 1.100 344 L CA 1.461 56.421 54.840 0.200 0.000 0.765 344 L CB -0.434 41.658 42.059 0.054 0.000 0.904 344 L HN 0.842 nan 8.230 nan 0.000 0.437 345 E N -0.100 120.191 120.200 0.152 0.000 2.017 345 E HA -0.168 4.183 4.350 0.002 0.000 0.193 345 E C 2.310 178.989 176.600 0.131 0.000 0.997 345 E CA 1.651 58.090 56.400 0.065 0.000 0.804 345 E CB -0.248 29.459 29.700 0.011 0.000 0.757 345 E HN 0.272 nan 8.360 nan 0.000 0.448 346 S N 0.656 116.426 115.700 0.115 0.000 2.419 346 S HA -0.165 4.306 4.470 0.002 0.000 0.233 346 S C 2.058 176.744 174.600 0.143 0.000 1.016 346 S CA 0.854 59.113 58.200 0.098 0.000 0.974 346 S CB -0.361 62.882 63.200 0.071 0.000 0.786 346 S HN 0.395 nan 8.310 nan 0.000 0.492 347 A N 1.515 124.451 122.820 0.193 0.000 1.978 347 A HA -0.180 4.141 4.320 0.002 0.000 0.220 347 A C 1.761 179.422 177.584 0.129 0.000 1.170 347 A CA 1.715 53.849 52.037 0.161 0.000 0.636 347 A CB -0.811 18.309 19.000 0.201 0.000 0.810 347 A HN 0.528 nan 8.150 nan 0.000 0.448 348 H N -0.256 118.853 119.070 0.065 0.000 2.353 348 H HA 0.030 4.587 4.556 0.001 0.000 0.300 348 H C 2.447 177.824 175.328 0.081 0.000 1.090 348 H CA 1.697 57.781 56.048 0.061 0.000 1.327 348 H CB -0.283 29.497 29.762 0.030 0.000 1.383 348 H HN 0.514 nan 8.280 nan 0.000 0.508 349 A N 0.217 123.154 122.820 0.195 0.000 1.898 349 A HA -0.105 4.216 4.320 0.002 0.000 0.216 349 A C 2.594 180.267 177.584 0.148 0.000 1.181 349 A CA 1.495 53.623 52.037 0.151 0.000 0.620 349 A CB -0.761 18.296 19.000 0.094 0.000 0.819 349 A HN 0.241 nan 8.150 nan 0.000 0.442 350 V N 0.035 120.016 119.914 0.112 0.000 2.295 350 V HA -0.273 3.848 4.120 0.002 0.000 0.246 350 V C 3.065 179.200 176.094 0.068 0.000 1.049 350 V CA 1.981 64.328 62.300 0.078 0.000 1.024 350 V CB -1.324 30.534 31.823 0.058 0.000 0.648 350 V HN 0.612 nan 8.190 nan 0.000 0.447 351 A N -0.996 121.869 122.820 0.075 0.000 1.883 351 A HA -0.296 4.025 4.320 0.002 0.000 0.217 351 A C 2.184 179.807 177.584 0.065 0.000 1.186 351 A CA 2.262 54.330 52.037 0.053 0.000 0.624 351 A CB -0.847 18.171 19.000 0.031 0.000 0.822 351 A HN 0.641 nan 8.150 nan 0.000 0.444 352 Y N 0.299 120.608 120.300 0.015 0.000 2.242 352 Y HA -0.031 4.518 4.550 -0.000 0.000 0.291 352 Y C 2.634 178.539 175.900 0.009 0.000 1.137 352 Y CA 1.213 59.321 58.100 0.013 0.000 1.181 352 Y CB -0.262 38.210 38.460 0.021 0.000 0.989 352 Y HN 0.322 nan 8.280 nan 0.000 0.527 353 A N 0.076 122.919 122.820 0.039 0.000 1.972 353 A HA -0.205 4.116 4.320 0.002 0.000 0.219 353 A C 2.214 179.740 177.584 -0.098 0.000 1.169 353 A CA 1.827 53.850 52.037 -0.024 0.000 0.635 353 A CB -0.712 18.319 19.000 0.051 0.000 0.810 353 A HN 0.595 nan 8.150 nan 0.000 0.446 354 M N -0.747 118.806 119.600 -0.079 0.000 2.175 354 M HA -0.145 4.336 4.480 0.002 0.000 0.264 354 M C 2.070 178.295 176.300 -0.125 0.000 1.063 354 M CA 1.555 56.807 55.300 -0.079 0.000 1.119 354 M CB -0.246 32.327 32.600 -0.045 0.000 1.377 354 M HN 0.330 nan 8.290 nan 0.000 0.415 355 K N -0.039 120.240 120.400 -0.201 0.000 2.062 355 K HA -0.107 4.214 4.320 0.002 0.000 0.205 355 K C 1.899 178.338 176.600 -0.269 0.000 1.051 355 K CA 0.957 57.108 56.287 -0.227 0.000 0.941 355 K CB -0.285 32.047 32.500 -0.280 0.000 0.719 355 K HN 0.155 nan 8.250 nan 0.000 0.440 356 L N 1.375 122.356 121.223 -0.403 0.000 2.056 356 L HA -0.097 4.244 4.340 0.002 0.000 0.207 356 L C 2.232 179.012 176.870 -0.151 0.000 1.078 356 L CA 1.593 56.247 54.840 -0.310 0.000 0.749 356 L CB -0.662 41.187 42.059 -0.350 0.000 0.901 356 L HN 0.113 nan 8.230 nan 0.000 0.433 357 A N -0.577 122.171 122.820 -0.120 0.000 1.883 357 A HA -0.298 4.023 4.320 0.002 0.000 0.217 357 A C 2.436 179.985 177.584 -0.057 0.000 1.186 357 A CA 2.022 54.020 52.037 -0.064 0.000 0.624 357 A CB -0.689 18.283 19.000 -0.048 0.000 0.822 357 A HN 0.475 nan 8.150 nan 0.000 0.444 358 K N 0.053 120.411 120.400 -0.069 0.000 2.218 358 K HA -0.177 4.144 4.320 0.002 0.000 0.205 358 K C 0.735 177.306 176.600 -0.048 0.000 1.046 358 K CA 1.721 57.975 56.287 -0.054 0.000 0.933 358 K CB -0.132 32.333 32.500 -0.059 0.000 0.728 358 K HN 0.646 nan 8.250 nan 0.000 0.454 359 E N 0.081 120.246 120.200 -0.058 0.000 2.423 359 E HA 0.146 4.497 4.350 0.002 0.000 0.198 359 E C -0.357 176.221 176.600 -0.036 0.000 1.038 359 E CA -0.214 56.158 56.400 -0.046 0.000 1.011 359 E CB 0.442 30.111 29.700 -0.053 0.000 1.118 359 E HN 0.247 nan 8.360 nan 0.000 0.451 360 M N 0.203 119.784 119.600 -0.032 0.000 2.727 360 M HA 0.294 4.775 4.480 0.002 0.000 0.300 360 M C -0.110 176.182 176.300 -0.013 0.000 1.246 360 M CA -0.993 54.294 55.300 -0.022 0.000 0.835 360 M CB 2.191 34.778 32.600 -0.021 0.000 1.755 360 M HN -0.093 nan 8.290 nan 0.000 0.473 361 S N -0.100 115.595 115.700 -0.008 0.000 2.586 361 S HA 0.380 4.851 4.470 0.002 0.000 0.274 361 S C 0.588 175.190 174.600 0.004 0.000 1.281 361 S CA -0.784 57.414 58.200 -0.004 0.000 1.035 361 S CB 1.122 64.319 63.200 -0.004 0.000 0.962 361 S HN 0.746 nan 8.310 nan 0.000 0.512 362 R N 1.152 121.656 120.500 0.007 0.000 2.371 362 R HA -0.099 4.242 4.340 0.002 0.000 0.226 362 R C 0.614 176.926 176.300 0.021 0.000 1.132 362 R CA 1.473 57.584 56.100 0.017 0.000 1.027 362 R CB -0.467 29.841 30.300 0.015 0.000 0.848 362 R HN 0.853 nan 8.270 nan 0.000 0.479 363 D N -0.473 119.934 120.400 0.011 0.000 2.369 363 D HA 0.008 4.649 4.640 0.002 0.000 0.211 363 D C 0.036 176.340 176.300 0.007 0.000 1.077 363 D CA -0.049 53.955 54.000 0.007 0.000 0.842 363 D CB 0.189 40.988 40.800 -0.001 0.000 0.947 363 D HN 0.129 nan 8.370 nan 0.000 0.509 364 E N 0.465 120.672 120.200 0.012 0.000 2.319 364 E HA 0.504 4.855 4.350 0.002 0.000 0.268 364 E C -0.267 176.352 176.600 0.032 0.000 1.050 364 E CA -0.448 55.957 56.400 0.009 0.000 0.878 364 E CB 2.042 31.743 29.700 0.001 0.000 1.066 364 E HN 0.131 nan 8.360 nan 0.000 0.406 365 I N 3.170 123.753 120.570 0.022 0.000 2.433 365 I HA 0.371 4.542 4.170 0.002 0.000 0.292 365 I C -0.464 175.675 176.117 0.036 0.000 1.001 365 I CA -0.553 60.780 61.300 0.055 0.000 1.119 365 I CB 1.254 39.255 38.000 0.002 0.000 1.289 365 I HN 0.284 nan 8.210 nan 0.000 0.438 366 I N 6.655 127.279 120.570 0.090 0.000 2.433 366 I HA 0.455 4.626 4.170 0.002 0.000 0.292 366 I C -0.538 175.640 176.117 0.102 0.000 1.001 366 I CA -0.552 60.783 61.300 0.059 0.000 1.119 366 I CB 2.091 40.124 38.000 0.056 0.000 1.289 366 I HN 0.369 nan 8.210 nan 0.000 0.438 367 I N 6.572 127.166 120.570 0.039 0.000 2.362 367 I HA 0.361 4.532 4.170 0.002 0.000 0.289 367 I C -0.523 175.637 176.117 0.073 0.000 0.994 367 I CA -0.774 60.567 61.300 0.068 0.000 1.158 367 I CB 1.837 39.823 38.000 -0.023 0.000 1.315 367 I HN 0.193 nan 8.210 nan 0.000 0.451 368 V N 5.408 125.386 119.914 0.106 0.000 2.483 368 V HA 0.277 4.398 4.120 0.002 0.000 0.295 368 V C 0.052 176.198 176.094 0.088 0.000 1.035 368 V CA -0.798 61.559 62.300 0.094 0.000 0.896 368 V CB 1.773 33.651 31.823 0.092 0.000 0.986 368 V HN 0.625 nan 8.190 nan 0.000 0.447 369 N N 3.520 122.257 118.700 0.063 0.000 2.469 369 N HA 0.210 4.951 4.740 0.002 0.000 0.239 369 N C -0.589 174.935 175.510 0.024 0.000 1.053 369 N CA -0.378 52.695 53.050 0.039 0.000 0.937 369 N CB 0.797 39.279 38.487 -0.009 0.000 1.163 369 N HN 0.601 nan 8.380 nan 0.000 0.509 370 L N 3.827 125.078 121.223 0.047 0.000 2.384 370 L HA 0.133 4.474 4.340 0.002 0.000 0.258 370 L C 1.417 178.305 176.870 0.030 0.000 1.266 370 L CA 0.233 55.097 54.840 0.041 0.000 1.162 370 L CB -0.781 41.308 42.059 0.050 0.000 1.375 370 L HN 0.653 nan 8.230 nan 0.000 0.420 371 S N 0.742 116.440 115.700 -0.003 0.000 2.423 371 S HA 0.023 4.494 4.470 0.002 0.000 0.238 371 S C 0.948 175.608 174.600 0.099 0.000 1.028 371 S CA 0.651 58.846 58.200 -0.008 0.000 1.000 371 S CB -0.453 62.663 63.200 -0.141 0.000 0.797 371 S HN 0.685 nan 8.310 nan 0.000 0.487 372 G N 0.545 109.388 108.800 0.073 0.000 2.623 372 G HA2 0.562 4.523 3.960 0.002 0.000 0.290 372 G HA3 0.562 4.523 3.960 0.002 0.000 0.290 372 G C -1.309 173.618 174.900 0.045 0.000 1.437 372 G CA -1.245 43.898 45.100 0.071 0.000 0.798 372 G HN 0.488 nan 8.290 nan 0.000 0.488 373 R N -1.154 119.364 120.500 0.030 0.000 2.549 373 R HA 0.672 5.013 4.340 0.002 0.000 0.267 373 R C 0.697 177.025 176.300 0.047 0.000 1.045 373 R CA -0.130 55.977 56.100 0.011 0.000 1.115 373 R CB 1.491 31.784 30.300 -0.011 0.000 1.121 373 R HN 0.690 nan 8.270 nan 0.000 0.543 374 G N 0.318 109.147 108.800 0.050 0.000 3.434 374 G HA2 -0.013 3.948 3.960 0.002 0.000 0.258 374 G HA3 -0.013 3.948 3.960 0.002 0.000 0.258 374 G C -0.162 174.830 174.900 0.153 0.000 1.128 374 G CA -0.296 44.906 45.100 0.171 0.000 0.792 374 G HN 0.677 nan 8.290 nan 0.000 0.539 375 D N 1.513 121.956 120.400 0.072 0.000 2.149 375 D HA -0.134 4.508 4.640 0.002 0.000 0.198 375 D C 2.501 178.841 176.300 0.066 0.000 0.990 375 D CA 1.145 55.180 54.000 0.059 0.000 0.839 375 D CB 0.081 40.897 40.800 0.027 0.000 0.948 375 D HN 0.576 nan 8.370 nan 0.000 0.460 376 K N 0.330 120.766 120.400 0.061 0.000 2.283 376 K HA -0.090 4.231 4.320 0.002 0.000 0.202 376 K C 0.385 177.013 176.600 0.048 0.000 1.048 376 K CA 1.176 57.492 56.287 0.049 0.000 0.948 376 K CB 0.145 32.669 32.500 0.040 0.000 0.742 376 K HN 0.017 nan 8.250 nan 0.000 0.458 377 D N 1.038 121.479 120.400 0.070 0.000 2.340 377 D HA 0.099 4.740 4.640 0.002 0.000 0.217 377 D C 1.707 177.997 176.300 -0.016 0.000 1.081 377 D CA 0.051 54.059 54.000 0.013 0.000 0.842 377 D CB 0.274 41.067 40.800 -0.013 0.000 0.934 377 D HN 0.193 nan 8.370 nan 0.000 0.511 378 L N 0.639 121.897 121.223 0.060 0.000 2.046 378 L HA -0.164 4.177 4.340 0.002 0.000 0.208 378 L C 2.004 178.881 176.870 0.012 0.000 1.077 378 L CA 1.076 55.953 54.840 0.062 0.000 0.747 378 L CB -0.221 41.889 42.059 0.085 0.000 0.896 378 L HN -0.087 nan 8.230 nan 0.000 0.432 379 D N 0.532 120.937 120.400 0.008 0.000 2.092 379 D HA -0.191 4.450 4.640 0.002 0.000 0.193 379 D C 2.098 178.387 176.300 -0.019 0.000 0.994 379 D CA 1.881 55.881 54.000 0.000 0.000 0.828 379 D CB -0.157 40.646 40.800 0.004 0.000 0.963 379 D HN 0.464 nan 8.370 nan 0.000 0.450 380 I N -0.803 119.743 120.570 -0.039 0.000 2.226 380 I HA -0.182 3.989 4.170 0.002 0.000 0.245 380 I C 2.162 178.227 176.117 -0.087 0.000 1.100 380 I CA 1.065 62.333 61.300 -0.054 0.000 1.374 380 I CB -0.697 37.267 38.000 -0.060 0.000 1.057 380 I HN -0.198 nan 8.210 nan 0.000 0.413 381 V N 0.774 120.595 119.914 -0.154 0.000 2.427 381 V HA -0.199 3.922 4.120 0.002 0.000 0.248 381 V C 2.553 178.619 176.094 -0.046 0.000 1.051 381 V CA 1.898 64.081 62.300 -0.195 0.000 1.048 381 V CB -0.746 30.814 31.823 -0.439 0.000 0.666 381 V HN 0.594 nan 8.190 nan 0.000 0.456 382 L N 0.103 121.318 121.223 -0.013 0.000 2.046 382 L HA -0.146 4.195 4.340 0.002 0.000 0.208 382 L C 2.319 179.199 176.870 0.015 0.000 1.077 382 L CA 1.998 56.852 54.840 0.024 0.000 0.747 382 L CB -0.636 41.438 42.059 0.024 0.000 0.896 382 L HN 0.180 nan 8.230 nan 0.000 0.432 383 K N -1.264 119.136 120.400 0.001 0.000 2.031 383 K HA -0.054 4.267 4.320 0.002 0.000 0.205 383 K C 1.940 178.542 176.600 0.004 0.000 1.049 383 K CA 1.434 57.722 56.287 0.002 0.000 0.939 383 K CB -0.179 32.320 32.500 -0.002 0.000 0.717 383 K HN 0.230 nan 8.250 nan 0.000 0.438 384 V N 0.641 120.554 119.914 -0.002 0.000 2.453 384 V HA -0.165 3.956 4.120 0.002 0.000 0.247 384 V C 1.853 177.959 176.094 0.021 0.000 1.048 384 V CA 1.764 64.066 62.300 0.004 0.000 1.049 384 V CB 0.028 31.846 31.823 -0.009 0.000 0.672 384 V HN 0.219 nan 8.190 nan 0.000 0.457 385 S N -1.400 114.324 115.700 0.040 0.000 2.486 385 S HA 0.406 4.877 4.470 0.002 0.000 0.220 385 S C 1.013 175.637 174.600 0.039 0.000 1.011 385 S CA 0.629 58.868 58.200 0.064 0.000 0.921 385 S CB 0.373 63.681 63.200 0.179 0.000 0.785 385 S HN 0.930 nan 8.310 nan 0.000 0.517 386 G N 2.035 110.855 108.800 0.035 0.000 2.782 386 G HA2 -0.098 3.863 3.960 0.002 0.000 0.228 386 G HA3 -0.098 3.863 3.960 0.002 0.000 0.228 386 G C -0.235 174.685 174.900 0.033 0.000 1.372 386 G CA -0.200 44.915 45.100 0.025 0.000 0.862 386 G HN 0.856 nan 8.290 nan 0.000 0.547 387 N N 0.000 118.714 118.700 0.023 0.000 1.763 387 N HA 0.000 4.741 4.740 0.002 0.000 0.220 387 N CA 0.000 53.065 53.050 0.025 0.000 0.885 387 N CB 0.000 38.501 38.487 0.024 0.000 1.341 387 N HN 0.000 nan 8.380 nan 0.000 0.667