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 1l6w_1_G DATA FIRST_RESID 1 DATA SEQUENCE MELYLDTSDV VAVKALSRIF PLAGVTTNPS IIAAGKKPLD VVLPQLHEAM DATA SEQUENCE GGQGRLFAQV MATTAEGMVN DALKLRSIIA DIVVKVPVTA EGLAAIKMLK DATA SEQUENCE AEGIPTLGTA VYGAAQGLLS ALAGAEYVAP YVNRIDAQGG SGIQTVTDLH DATA SEQUENCE QLLKMHAPQA KVLAASFKTP RQALDCLLAG CESITLPLDV AQQMISYPAV DATA SEQUENCE DAAVAKFEQD WQGAFGRTSI 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 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 E N 3.227 123.451 120.200 0.040 0.000 2.113 2 E HA 0.516 4.865 4.350 -0.001 0.000 0.273 2 E C -1.070 175.396 176.600 -0.223 0.000 0.924 2 E CA -0.772 55.576 56.400 -0.087 0.000 0.764 2 E CB 2.275 32.039 29.700 0.106 0.000 1.104 2 E HN 0.409 nan 8.360 nan 0.000 0.406 3 L N 4.647 125.669 121.223 -0.334 0.000 2.265 3 L HA 0.381 4.721 4.340 -0.001 0.000 0.289 3 L C -1.670 174.941 176.870 -0.432 0.000 1.033 3 L CA -0.228 54.457 54.840 -0.257 0.000 0.814 3 L CB -0.023 41.965 42.059 -0.118 0.000 1.203 3 L HN 0.408 nan 8.230 nan 0.000 0.423 4 Y N 4.296 124.565 120.300 -0.053 0.000 2.587 4 Y HA 0.626 5.175 4.550 -0.001 0.000 0.337 4 Y C -0.414 175.419 175.900 -0.112 0.000 1.065 4 Y CA -0.916 57.143 58.100 -0.068 0.000 1.126 4 Y CB 1.707 40.104 38.460 -0.105 0.000 1.279 4 Y HN 0.356 nan 8.280 nan 0.000 0.489 5 L N 1.565 122.835 121.223 0.077 0.000 2.317 5 L HA 0.351 4.690 4.340 -0.001 0.000 0.281 5 L C -0.954 175.918 176.870 0.004 0.000 1.024 5 L CA -0.714 54.111 54.840 -0.025 0.000 0.810 5 L CB 1.405 43.428 42.059 -0.060 0.000 1.240 5 L HN 0.591 nan 8.230 nan 0.000 0.427 6 D N 1.887 122.272 120.400 -0.024 0.000 2.485 6 D HA 0.375 5.014 4.640 -0.001 0.000 0.221 6 D C -0.479 175.800 176.300 -0.035 0.000 1.112 6 D CA 0.349 54.326 54.000 -0.039 0.000 0.911 6 D CB 0.711 41.485 40.800 -0.043 0.000 1.019 6 D HN 0.505 nan 8.370 nan 0.000 0.516 7 T N -0.156 114.385 114.554 -0.022 0.000 2.733 7 T HA 0.372 4.721 4.350 -0.001 0.000 0.312 7 T C -0.264 174.434 174.700 -0.003 0.000 1.590 7 T CA -0.324 61.766 62.100 -0.017 0.000 1.005 7 T CB 0.684 69.542 68.868 -0.016 0.000 1.528 7 T HN 0.017 nan 8.240 nan 0.000 0.496 8 S N 0.500 116.198 115.700 -0.002 0.000 2.819 8 S HA 0.275 4.744 4.470 -0.001 0.000 0.249 8 S C -0.205 174.400 174.600 0.009 0.000 1.030 8 S CA -0.326 57.878 58.200 0.006 0.000 1.052 8 S CB 0.233 63.435 63.200 0.002 0.000 1.017 8 S HN 0.641 nan 8.310 nan 0.000 0.576 9 D N 2.440 122.844 120.400 0.006 0.000 2.435 9 D HA 0.231 4.870 4.640 -0.001 0.000 0.230 9 D C 1.367 177.677 176.300 0.016 0.000 1.215 9 D CA -0.041 53.964 54.000 0.008 0.000 0.947 9 D CB 0.967 41.769 40.800 0.004 0.000 1.048 9 D HN 0.055 nan 8.370 nan 0.000 0.512 10 V N 3.720 123.645 119.914 0.019 0.000 2.282 10 V HA -0.271 3.848 4.120 -0.001 0.000 0.249 10 V C 2.556 178.665 176.094 0.025 0.000 1.057 10 V CA 1.243 63.558 62.300 0.025 0.000 1.032 10 V CB -0.403 31.435 31.823 0.025 0.000 0.645 10 V HN 0.454 nan 8.190 nan 0.000 0.447 11 V N 0.280 120.207 119.914 0.020 0.000 2.343 11 V HA -0.272 3.847 4.120 -0.001 0.000 0.247 11 V C 2.706 178.815 176.094 0.024 0.000 1.051 11 V CA 2.090 64.402 62.300 0.020 0.000 1.036 11 V CB -1.190 30.643 31.823 0.016 0.000 0.654 11 V HN 0.572 nan 8.190 nan 0.000 0.451 12 A N -0.333 122.500 122.820 0.022 0.000 1.902 12 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 12 A C 2.396 180.000 177.584 0.035 0.000 1.181 12 A CA 1.967 54.020 52.037 0.026 0.000 0.623 12 A CB -0.654 18.356 19.000 0.016 0.000 0.818 12 A HN 0.333 nan 8.150 nan 0.000 0.443 13 V N 0.297 120.229 119.914 0.031 0.000 2.343 13 V HA -0.283 3.836 4.120 -0.001 0.000 0.247 13 V C 2.550 178.675 176.094 0.051 0.000 1.051 13 V CA 2.424 64.748 62.300 0.039 0.000 1.036 13 V CB -0.639 31.209 31.823 0.042 0.000 0.654 13 V HN 0.698 nan 8.190 nan 0.000 0.451 14 K N 0.146 120.572 120.400 0.044 0.000 2.026 14 K HA -0.186 4.134 4.320 -0.001 0.000 0.208 14 K C 2.191 178.819 176.600 0.046 0.000 1.048 14 K CA 1.626 57.938 56.287 0.042 0.000 0.929 14 K CB -0.325 32.194 32.500 0.031 0.000 0.713 14 K HN 0.425 nan 8.250 nan 0.000 0.439 15 A N 1.189 124.037 122.820 0.046 0.000 1.873 15 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 15 A C 2.077 179.708 177.584 0.078 0.000 1.186 15 A CA 1.253 53.320 52.037 0.050 0.000 0.616 15 A CB -0.556 18.471 19.000 0.044 0.000 0.823 15 A HN 0.326 nan 8.150 nan 0.000 0.442 16 L N 0.695 121.984 121.223 0.110 0.000 2.291 16 L HA -0.104 4.235 4.340 -0.001 0.000 0.214 16 L C 2.762 179.765 176.870 0.223 0.000 1.120 16 L CA 1.150 56.117 54.840 0.210 0.000 0.799 16 L CB -0.422 41.763 42.059 0.210 0.000 0.925 16 L HN 0.593 nan 8.230 nan 0.000 0.446 17 S N 0.142 115.920 115.700 0.130 0.000 2.442 17 S HA -0.234 4.235 4.470 -0.001 0.000 0.236 17 S C 2.026 176.678 174.600 0.087 0.000 1.007 17 S CA 0.901 59.166 58.200 0.109 0.000 0.965 17 S CB -0.385 62.859 63.200 0.074 0.000 0.773 17 S HN 0.496 nan 8.310 nan 0.000 0.504 18 R N 0.541 121.082 120.500 0.069 0.000 2.240 18 R HA 0.267 4.606 4.340 -0.001 0.000 0.203 18 R C 1.710 178.013 176.300 0.005 0.000 1.011 18 R CA 0.789 56.908 56.100 0.031 0.000 1.007 18 R CB -0.131 30.181 30.300 0.020 0.000 0.911 18 R HN 0.520 nan 8.270 nan 0.000 0.468 19 I N -0.544 120.033 120.570 0.011 0.000 2.900 19 I HA 0.119 4.288 4.170 -0.001 0.000 0.251 19 I C 0.112 176.112 176.117 -0.194 0.000 1.102 19 I CA -0.067 61.157 61.300 -0.127 0.000 1.457 19 I CB 0.061 37.934 38.000 -0.212 0.000 1.285 19 I HN -0.100 nan 8.210 nan 0.000 0.459 20 F N 2.601 122.545 119.950 -0.010 0.000 2.371 20 F HA 0.281 4.808 4.527 -0.001 0.000 0.329 20 F C -1.888 173.899 175.800 -0.022 0.000 1.107 20 F CA -2.356 55.633 58.000 -0.017 0.000 1.137 20 F CB -0.126 38.862 39.000 -0.021 0.000 1.214 20 F HN -0.111 nan 8.300 nan 0.000 0.536 21 P HA 0.209 nan 4.420 nan 0.000 0.232 21 P C -0.872 176.454 177.300 0.044 0.000 1.814 21 P CA 0.132 63.274 63.100 0.070 0.000 1.085 21 P CB 0.014 31.738 31.700 0.039 0.000 1.901 22 L N 1.742 122.991 121.223 0.044 0.000 2.397 22 L HA 0.351 4.690 4.340 -0.001 0.000 0.271 22 L C 1.647 178.464 176.870 -0.088 0.000 1.148 22 L CA -0.439 54.381 54.840 -0.033 0.000 0.825 22 L CB 0.818 42.883 42.059 0.009 0.000 1.117 22 L HN 0.180 nan 8.230 nan 0.000 0.456 23 A N 2.009 124.671 122.820 -0.263 0.000 2.169 23 A HA 0.569 4.889 4.320 -0.001 0.000 0.210 23 A C 0.851 178.394 177.584 -0.069 0.000 1.168 23 A CA 0.714 52.583 52.037 -0.279 0.000 0.813 23 A CB 0.127 18.756 19.000 -0.619 0.000 0.861 23 A HN 0.948 nan 8.150 nan 0.000 0.481 24 G N -2.185 106.625 108.800 0.017 0.000 2.368 24 G HA2 0.395 4.355 3.960 -0.001 0.000 0.269 24 G HA3 0.395 4.355 3.960 -0.001 0.000 0.269 24 G C -1.657 173.499 174.900 0.428 0.000 1.291 24 G CA 0.082 45.385 45.100 0.338 0.000 0.903 24 G HN 0.633 nan 8.290 nan 0.000 0.483 25 V N 0.671 120.817 119.914 0.386 0.000 2.841 25 V HA 0.785 4.904 4.120 -0.001 0.000 0.310 25 V C 0.208 176.396 176.094 0.157 0.000 1.090 25 V CA 0.028 62.464 62.300 0.226 0.000 0.930 25 V CB 1.870 33.767 31.823 0.124 0.000 1.014 25 V HN 1.482 nan 8.190 nan 0.000 0.425 26 T N -0.003 114.559 114.554 0.013 0.000 2.918 26 T HA 0.885 5.234 4.350 -0.001 0.000 0.286 26 T C -0.273 174.404 174.700 -0.038 0.000 1.026 26 T CA -0.400 61.645 62.100 -0.091 0.000 1.031 26 T CB 1.936 70.575 68.868 -0.381 0.000 1.046 26 T HN 0.981 nan 8.240 nan 0.000 0.479 27 T N -0.461 114.084 114.554 -0.014 0.000 2.864 27 T HA 0.776 5.125 4.350 -0.001 0.000 0.299 27 T C -1.125 173.566 174.700 -0.015 0.000 1.166 27 T CA -0.986 61.105 62.100 -0.013 0.000 1.007 27 T CB 1.745 70.618 68.868 0.008 0.000 1.219 27 T HN 1.044 nan 8.240 nan 0.000 0.506 28 N N -0.775 117.913 118.700 -0.018 0.000 2.732 28 N HA 0.571 5.310 4.740 -0.001 0.000 0.259 28 N C -2.733 172.775 175.510 -0.003 0.000 1.402 28 N CA -2.017 51.030 53.050 -0.006 0.000 0.829 28 N CB 0.832 39.305 38.487 -0.023 0.000 1.495 28 N HN 0.252 nan 8.380 nan 0.000 0.511 29 P HA -0.147 nan 4.420 nan 0.000 0.216 29 P C 0.779 178.078 177.300 -0.001 0.000 1.154 29 P CA 1.776 64.881 63.100 0.008 0.000 0.865 29 P CB 0.145 31.856 31.700 0.018 0.000 0.789 30 S N -1.124 114.570 115.700 -0.010 0.000 2.368 30 S HA -0.070 4.399 4.470 -0.001 0.000 0.224 30 S C 1.889 176.476 174.600 -0.023 0.000 1.029 30 S CA 0.911 59.100 58.200 -0.018 0.000 0.988 30 S CB -0.959 62.223 63.200 -0.031 0.000 0.838 30 S HN 0.117 nan 8.310 nan 0.000 0.462 31 I N 1.397 121.949 120.570 -0.030 0.000 2.226 31 I HA -0.159 4.010 4.170 -0.001 0.000 0.245 31 I C 1.930 178.038 176.117 -0.015 0.000 1.100 31 I CA 0.870 62.153 61.300 -0.028 0.000 1.374 31 I CB -0.308 37.671 38.000 -0.035 0.000 1.057 31 I HN 0.258 nan 8.210 nan 0.000 0.413 32 I N 1.071 121.636 120.570 -0.009 0.000 2.202 32 I HA -0.244 3.925 4.170 -0.001 0.000 0.242 32 I C 2.903 179.018 176.117 -0.002 0.000 1.091 32 I CA 1.695 62.993 61.300 -0.002 0.000 1.368 32 I CB -1.553 36.448 38.000 0.001 0.000 1.058 32 I HN 0.163 nan 8.210 nan 0.000 0.410 33 A N 0.990 123.808 122.820 -0.003 0.000 1.908 33 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 33 A C 2.523 180.105 177.584 -0.004 0.000 1.181 33 A CA 2.167 54.203 52.037 -0.003 0.000 0.627 33 A CB -0.834 18.164 19.000 -0.003 0.000 0.818 33 A HN 0.434 nan 8.150 nan 0.000 0.445 34 A N -0.805 122.010 122.820 -0.008 0.000 2.019 34 A HA 0.167 4.486 4.320 -0.001 0.000 0.219 34 A C 2.231 179.812 177.584 -0.005 0.000 1.164 34 A CA 1.707 53.739 52.037 -0.008 0.000 0.644 34 A CB -1.025 17.967 19.000 -0.013 0.000 0.805 34 A HN 0.749 nan 8.150 nan 0.000 0.449 35 G N -1.603 107.195 108.800 -0.004 0.000 2.623 35 G HA2 0.102 4.062 3.960 -0.001 0.000 0.214 35 G HA3 0.102 4.062 3.960 -0.001 0.000 0.214 35 G C 0.958 175.858 174.900 0.001 0.000 1.138 35 G CA 0.808 45.908 45.100 -0.001 0.000 0.794 35 G HN 0.541 nan 8.290 nan 0.000 0.535 36 K N -1.535 118.865 120.400 0.001 0.000 3.571 36 K HA -0.206 4.114 4.320 -0.001 0.000 0.275 36 K C 0.382 176.984 176.600 0.003 0.000 1.034 36 K CA 1.553 57.841 56.287 0.002 0.000 1.116 36 K CB -0.914 31.587 32.500 0.001 0.000 1.386 36 K HN 0.395 nan 8.250 nan 0.000 0.466 37 K N 2.279 122.682 120.400 0.004 0.000 2.218 37 K HA 0.226 4.546 4.320 -0.001 0.000 0.276 37 K C -2.288 174.316 176.600 0.006 0.000 1.022 37 K CA -1.680 54.610 56.287 0.006 0.000 0.946 37 K CB 0.600 33.105 32.500 0.008 0.000 1.000 37 K HN -0.029 nan 8.250 nan 0.000 0.468 38 P HA 0.023 nan 4.420 nan 0.000 0.274 38 P C 0.577 177.882 177.300 0.008 0.000 1.237 38 P CA -0.236 62.868 63.100 0.006 0.000 0.793 38 P CB 0.737 32.440 31.700 0.006 0.000 0.977 39 L N 0.955 122.182 121.223 0.007 0.000 2.013 39 L HA -0.238 4.101 4.340 -0.001 0.000 0.212 39 L C 2.073 178.949 176.870 0.009 0.000 1.073 39 L CA 2.323 57.167 54.840 0.007 0.000 0.753 39 L CB -1.100 40.962 42.059 0.005 0.000 0.890 39 L HN 0.459 nan 8.230 nan 0.000 0.432 40 D N -0.923 119.482 120.400 0.009 0.000 2.351 40 D HA -0.120 4.519 4.640 -0.001 0.000 0.216 40 D C 1.695 178.004 176.300 0.015 0.000 0.968 40 D CA 0.846 54.852 54.000 0.011 0.000 0.899 40 D CB -0.250 40.555 40.800 0.009 0.000 0.907 40 D HN 0.218 nan 8.370 nan 0.000 0.514 41 V N -0.143 119.780 119.914 0.014 0.000 2.743 41 V HA -0.072 4.048 4.120 -0.001 0.000 0.237 41 V C 2.614 178.721 176.094 0.021 0.000 1.113 41 V CA 0.713 63.022 62.300 0.016 0.000 1.141 41 V CB 0.188 32.018 31.823 0.013 0.000 0.873 41 V HN 0.109 nan 8.190 nan 0.000 0.486 42 V N 0.421 120.346 119.914 0.019 0.000 2.358 42 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 42 V C 2.371 178.483 176.094 0.030 0.000 1.047 42 V CA 1.799 64.112 62.300 0.022 0.000 1.035 42 V CB -0.843 30.990 31.823 0.017 0.000 0.658 42 V HN 0.398 nan 8.190 nan 0.000 0.452 43 L N -0.084 121.155 121.223 0.026 0.000 2.012 43 L HA -0.141 4.199 4.340 -0.001 0.000 0.210 43 L C 0.213 177.118 176.870 0.058 0.000 1.073 43 L CA 2.013 56.869 54.840 0.027 0.000 0.748 43 L CB -1.902 40.161 42.059 0.007 0.000 0.891 43 L HN 0.363 nan 8.230 nan 0.000 0.431 44 P HA -0.166 nan 4.420 nan 0.000 0.217 44 P C 1.488 178.843 177.300 0.092 0.000 1.150 44 P CA 1.209 64.365 63.100 0.094 0.000 0.832 44 P CB 0.020 31.757 31.700 0.060 0.000 0.787 45 Q N -0.795 119.042 119.800 0.062 0.000 2.119 45 Q HA -0.090 4.250 4.340 -0.001 0.000 0.201 45 Q C 2.163 178.202 176.000 0.066 0.000 0.972 45 Q CA 1.113 56.947 55.803 0.051 0.000 0.847 45 Q CB -0.680 28.079 28.738 0.035 0.000 0.903 45 Q HN 0.296 nan 8.270 nan 0.000 0.433 46 L N -0.433 120.836 121.223 0.077 0.000 2.046 46 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 46 L C 2.479 179.434 176.870 0.140 0.000 1.077 46 L CA 1.328 56.220 54.840 0.086 0.000 0.747 46 L CB -0.579 41.522 42.059 0.069 0.000 0.896 46 L HN 0.383 nan 8.230 nan 0.000 0.432 47 H N -0.179 118.906 119.070 0.025 0.000 2.353 47 H HA -0.232 4.324 4.556 -0.001 0.000 0.300 47 H C 2.335 177.677 175.328 0.023 0.000 1.090 47 H CA 1.664 57.728 56.048 0.025 0.000 1.327 47 H CB 0.381 30.153 29.762 0.017 0.000 1.383 47 H HN 0.369 nan 8.280 nan 0.000 0.508 48 E N 0.288 120.529 120.200 0.069 0.000 2.047 48 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 48 E C 2.295 178.904 176.600 0.014 0.000 0.987 48 E CA 0.820 57.211 56.400 -0.016 0.000 0.799 48 E CB -0.145 29.552 29.700 -0.005 0.000 0.752 48 E HN 0.527 nan 8.360 nan 0.000 0.449 49 A N 0.803 123.649 122.820 0.044 0.000 2.076 49 A HA -0.120 4.200 4.320 -0.001 0.000 0.220 49 A C 1.950 179.566 177.584 0.053 0.000 1.160 49 A CA 1.087 53.150 52.037 0.043 0.000 0.653 49 A CB -0.261 18.768 19.000 0.048 0.000 0.801 49 A HN 0.308 nan 8.150 nan 0.000 0.455 50 M N -0.991 118.655 119.600 0.076 0.000 2.568 50 M HA 0.136 4.615 4.480 -0.001 0.000 0.226 50 M C 1.326 177.662 176.300 0.061 0.000 1.148 50 M CA 0.812 56.166 55.300 0.090 0.000 1.007 50 M CB -0.753 31.938 32.600 0.152 0.000 1.651 50 M HN 0.694 nan 8.290 nan 0.000 0.488 51 G N 0.653 109.466 108.800 0.023 0.000 2.160 51 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 51 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 51 G C 0.930 175.803 174.900 -0.046 0.000 1.008 51 G CA 0.393 45.490 45.100 -0.005 0.000 0.724 51 G HN 0.787 nan 8.290 nan 0.000 0.514 52 G N -1.983 106.749 108.800 -0.114 0.000 2.184 52 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.264 52 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.264 52 G C 0.331 175.139 174.900 -0.155 0.000 0.975 52 G CA 1.550 46.452 45.100 -0.330 0.000 0.642 52 G HN 1.152 nan 8.290 nan 0.000 0.536 53 Q N -0.949 118.894 119.800 0.072 0.000 2.814 53 Q HA 0.642 4.981 4.340 -0.001 0.000 0.283 53 Q C 0.483 176.610 176.000 0.212 0.000 1.071 53 Q CA -0.406 55.496 55.803 0.165 0.000 0.849 53 Q CB 2.077 30.866 28.738 0.085 0.000 1.437 53 Q HN 1.620 nan 8.270 nan 0.000 0.492 54 G N 0.780 109.672 108.800 0.152 0.000 2.707 54 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.686 54 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.686 54 G C -1.297 173.667 174.900 0.106 0.000 1.315 54 G CA -0.504 44.677 45.100 0.135 0.000 0.832 54 G HN 0.579 nan 8.290 nan 0.000 0.573 55 R N -0.512 120.085 120.500 0.162 0.000 2.532 55 R HA 0.793 5.133 4.340 -0.001 0.000 0.295 55 R C -0.262 176.067 176.300 0.047 0.000 0.968 55 R CA -0.885 55.253 56.100 0.065 0.000 0.916 55 R CB 0.796 31.177 30.300 0.135 0.000 1.124 55 R HN 0.566 nan 8.270 nan 0.000 0.463 56 L N 3.910 125.017 121.223 -0.192 0.000 2.333 56 L HA 0.593 4.932 4.340 -0.001 0.000 0.269 56 L C -1.183 175.487 176.870 -0.334 0.000 1.010 56 L CA -0.908 53.860 54.840 -0.120 0.000 0.818 56 L CB 1.696 43.671 42.059 -0.139 0.000 1.306 56 L HN 0.588 nan 8.230 nan 0.000 0.430 57 F N 1.110 120.955 119.950 -0.174 0.000 2.547 57 F HA 0.769 5.295 4.527 -0.001 0.000 0.316 57 F C 0.097 175.827 175.800 -0.117 0.000 1.121 57 F CA -0.605 57.287 58.000 -0.180 0.000 0.911 57 F CB 2.104 40.938 39.000 -0.276 0.000 1.179 57 F HN 0.388 nan 8.300 nan 0.000 0.443 58 A N 2.654 125.514 122.820 0.067 0.000 2.515 58 A HA 0.714 5.033 4.320 -0.001 0.000 0.298 58 A C -1.438 176.169 177.584 0.038 0.000 1.059 58 A CA -0.750 51.308 52.037 0.036 0.000 0.698 58 A CB 1.957 20.960 19.000 0.004 0.000 1.289 58 A HN 0.720 nan 8.150 nan 0.000 0.404 59 Q N 0.782 120.602 119.800 0.034 0.000 2.245 59 Q HA 0.584 4.923 4.340 -0.001 0.000 0.256 59 Q C -0.107 175.908 176.000 0.025 0.000 0.942 59 Q CA -0.769 55.056 55.803 0.036 0.000 0.896 59 Q CB 1.604 30.368 28.738 0.044 0.000 1.272 59 Q HN 1.014 nan 8.270 nan 0.000 0.442 60 V N 1.592 121.521 119.914 0.024 0.000 3.051 60 V HA 0.171 4.290 4.120 -0.001 0.000 0.306 60 V C 0.403 176.508 176.094 0.019 0.000 1.083 60 V CA -0.338 61.972 62.300 0.018 0.000 1.104 60 V CB 0.957 32.789 31.823 0.016 0.000 1.027 60 V HN 0.963 nan 8.190 nan 0.000 0.483 61 M N 1.276 120.884 119.600 0.014 0.000 2.393 61 M HA 0.425 4.904 4.480 -0.001 0.000 0.270 61 M C 1.042 177.348 176.300 0.011 0.000 1.127 61 M CA 0.375 55.684 55.300 0.014 0.000 1.104 61 M CB -0.289 32.318 32.600 0.011 0.000 1.523 61 M HN 0.938 nan 8.290 nan 0.000 0.546 62 A N 0.673 123.498 122.820 0.009 0.000 2.492 62 A HA 0.259 4.578 4.320 -0.001 0.000 0.236 62 A C 1.180 178.768 177.584 0.006 0.000 1.078 62 A CA 0.612 52.653 52.037 0.006 0.000 0.773 62 A CB 0.062 19.065 19.000 0.005 0.000 1.023 62 A HN 0.398 nan 8.150 nan 0.000 0.504 63 T N 0.160 114.716 114.554 0.003 0.000 3.014 63 T HA 0.136 4.486 4.350 -0.001 0.000 0.250 63 T C 0.837 175.537 174.700 0.000 0.000 1.060 63 T CA 1.050 63.151 62.100 0.002 0.000 1.040 63 T CB -0.220 68.648 68.868 0.000 0.000 0.971 63 T HN 1.008 nan 8.240 nan 0.000 0.497 64 T N -0.834 113.721 114.554 0.001 0.000 2.925 64 T HA 0.764 5.113 4.350 -0.001 0.000 0.285 64 T C 1.598 176.299 174.700 0.001 0.000 1.021 64 T CA -0.281 61.819 62.100 -0.000 0.000 1.042 64 T CB 1.788 70.656 68.868 -0.001 0.000 1.037 64 T HN -0.056 nan 8.240 nan 0.000 0.481 65 A N 0.830 123.650 122.820 0.000 0.000 1.908 65 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 65 A C 2.221 179.806 177.584 0.002 0.000 1.181 65 A CA 2.047 54.085 52.037 0.001 0.000 0.627 65 A CB -1.146 17.854 19.000 0.000 0.000 0.818 65 A HN 1.043 nan 8.150 nan 0.000 0.445 66 E N -0.667 119.534 120.200 0.001 0.000 2.077 66 E HA -0.135 4.214 4.350 -0.001 0.000 0.193 66 E C 2.083 178.684 176.600 0.001 0.000 0.989 66 E CA 1.119 57.520 56.400 0.001 0.000 0.800 66 E CB -0.445 29.256 29.700 0.000 0.000 0.746 66 E HN 0.519 nan 8.360 nan 0.000 0.452 67 G N 0.730 109.531 108.800 0.002 0.000 2.422 67 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.218 67 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.218 67 G C 1.560 176.462 174.900 0.003 0.000 1.146 67 G CA 0.861 45.962 45.100 0.002 0.000 0.769 67 G HN 0.198 nan 8.290 nan 0.000 0.547 68 M N 0.054 119.657 119.600 0.004 0.000 2.175 68 M HA -0.033 4.446 4.480 -0.001 0.000 0.264 68 M C 2.640 178.943 176.300 0.005 0.000 1.063 68 M CA 0.798 56.101 55.300 0.006 0.000 1.119 68 M CB -0.249 32.356 32.600 0.007 0.000 1.377 68 M HN 0.096 nan 8.290 nan 0.000 0.415 69 V N 0.959 120.876 119.914 0.004 0.000 2.343 69 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 69 V C 2.007 178.102 176.094 0.001 0.000 1.051 69 V CA 1.643 63.945 62.300 0.003 0.000 1.036 69 V CB -0.851 30.973 31.823 0.002 0.000 0.654 69 V HN 0.479 nan 8.190 nan 0.000 0.451 70 N N 0.268 118.969 118.700 0.001 0.000 2.166 70 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 70 N C 1.542 177.053 175.510 0.001 0.000 1.019 70 N CA 1.540 54.590 53.050 0.001 0.000 0.856 70 N CB -0.391 38.096 38.487 0.001 0.000 0.993 70 N HN 0.463 nan 8.380 nan 0.000 0.426 71 D N 0.894 121.296 120.400 0.002 0.000 2.117 71 D HA -0.035 4.604 4.640 -0.001 0.000 0.197 71 D C 1.856 178.156 176.300 -0.000 0.000 0.987 71 D CA 1.044 55.045 54.000 0.002 0.000 0.829 71 D CB -0.306 40.496 40.800 0.005 0.000 0.961 71 D HN 0.215 nan 8.370 nan 0.000 0.460 72 A N 0.562 123.382 122.820 -0.000 0.000 1.908 72 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 72 A C 2.353 179.932 177.584 -0.008 0.000 1.181 72 A CA 1.015 53.049 52.037 -0.004 0.000 0.627 72 A CB -0.811 18.188 19.000 -0.001 0.000 0.818 72 A HN 0.230 nan 8.150 nan 0.000 0.445 73 L N -0.796 120.424 121.223 -0.005 0.000 2.046 73 L HA -0.225 4.115 4.340 -0.001 0.000 0.208 73 L C 2.591 179.457 176.870 -0.006 0.000 1.077 73 L CA 1.824 56.661 54.840 -0.006 0.000 0.747 73 L CB -0.502 41.555 42.059 -0.003 0.000 0.896 73 L HN 0.382 nan 8.230 nan 0.000 0.432 74 K N 0.178 120.575 120.400 -0.004 0.000 2.057 74 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 74 K C 2.116 178.712 176.600 -0.007 0.000 1.049 74 K CA 1.125 57.410 56.287 -0.004 0.000 0.931 74 K CB -0.224 32.275 32.500 -0.001 0.000 0.714 74 K HN 0.228 nan 8.250 nan 0.000 0.440 75 L N 0.792 122.009 121.223 -0.010 0.000 2.046 75 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 75 L C 2.476 179.331 176.870 -0.025 0.000 1.077 75 L CA 1.041 55.870 54.840 -0.017 0.000 0.747 75 L CB -0.357 41.690 42.059 -0.020 0.000 0.896 75 L HN 0.133 nan 8.230 nan 0.000 0.432 76 R N 0.038 120.523 120.500 -0.025 0.000 2.152 76 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 76 R C 2.458 178.747 176.300 -0.018 0.000 1.117 76 R CA 1.498 57.581 56.100 -0.028 0.000 0.981 76 R CB -0.725 29.560 30.300 -0.024 0.000 0.870 76 R HN 0.519 nan 8.270 nan 0.000 0.451 77 S N -0.064 115.630 115.700 -0.011 0.000 2.461 77 S HA 0.024 4.493 4.470 -0.001 0.000 0.228 77 S C 2.009 176.609 174.600 -0.001 0.000 1.005 77 S CA 0.418 58.615 58.200 -0.004 0.000 0.942 77 S CB -0.174 63.025 63.200 -0.002 0.000 0.776 77 S HN 0.202 nan 8.310 nan 0.000 0.514 78 I N 0.621 121.188 120.570 -0.005 0.000 2.429 78 I HA 0.195 4.365 4.170 -0.001 0.000 0.247 78 I C 0.113 176.231 176.117 0.002 0.000 1.099 78 I CA 0.616 61.916 61.300 0.001 0.000 1.422 78 I CB 0.137 38.136 38.000 -0.002 0.000 1.112 78 I HN 0.260 nan 8.210 nan 0.000 0.430 79 I N 1.278 121.834 120.570 -0.022 0.000 2.448 79 I HA 0.248 4.417 4.170 -0.001 0.000 0.281 79 I C 1.102 177.187 176.117 -0.053 0.000 1.027 79 I CA -0.388 60.884 61.300 -0.047 0.000 1.111 79 I CB 1.024 38.957 38.000 -0.112 0.000 1.236 79 I HN 0.001 nan 8.210 nan 0.000 0.452 80 A N 5.376 128.181 122.820 -0.025 0.000 1.927 80 A HA -0.205 4.115 4.320 -0.001 0.000 0.220 80 A C 1.282 178.840 177.584 -0.043 0.000 1.185 80 A CA 2.324 54.348 52.037 -0.022 0.000 0.639 80 A CB -0.383 18.618 19.000 0.001 0.000 0.820 80 A HN 0.773 nan 8.150 nan 0.000 0.451 81 D N -1.498 118.862 120.400 -0.067 0.000 2.463 81 D HA 0.216 4.855 4.640 -0.001 0.000 0.224 81 D C 0.320 176.533 176.300 -0.146 0.000 1.174 81 D CA -0.508 53.442 54.000 -0.083 0.000 0.829 81 D CB -0.738 40.026 40.800 -0.060 0.000 0.993 81 D HN 0.482 nan 8.370 nan 0.000 0.497 82 I N 0.672 121.145 120.570 -0.161 0.000 2.754 82 I HA 0.024 4.194 4.170 -0.001 0.000 0.285 82 I C -0.380 175.589 176.117 -0.247 0.000 1.166 82 I CA -0.328 60.837 61.300 -0.225 0.000 1.417 82 I CB 1.022 38.923 38.000 -0.165 0.000 1.382 82 I HN -0.238 nan 8.210 nan 0.000 0.588 83 V N 7.779 127.440 119.914 -0.422 0.000 2.407 83 V HA 0.195 4.314 4.120 -0.001 0.000 0.278 83 V C -0.065 175.919 176.094 -0.184 0.000 1.037 83 V CA -0.614 61.460 62.300 -0.376 0.000 0.900 83 V CB 1.343 32.689 31.823 -0.796 0.000 0.983 83 V HN 0.425 nan 8.190 nan 0.000 0.459 84 V N 6.102 125.981 119.914 -0.058 0.000 2.432 84 V HA 0.265 4.384 4.120 -0.001 0.000 0.271 84 V C 0.372 176.500 176.094 0.056 0.000 1.046 84 V CA -0.747 61.553 62.300 -0.000 0.000 0.945 84 V CB 0.856 32.678 31.823 -0.001 0.000 0.992 84 V HN 0.805 nan 8.190 nan 0.000 0.471 85 K N 4.048 124.491 120.400 0.072 0.000 2.258 85 K HA 0.612 4.931 4.320 -0.001 0.000 0.284 85 K C -0.957 175.676 176.600 0.055 0.000 1.051 85 K CA -0.421 55.916 56.287 0.084 0.000 0.923 85 K CB 1.596 34.147 32.500 0.085 0.000 1.046 85 K HN 0.450 nan 8.250 nan 0.000 0.474 86 V N 5.212 125.155 119.914 0.049 0.000 2.483 86 V HA 0.259 4.379 4.120 -0.001 0.000 0.297 86 V C -2.186 173.921 176.094 0.022 0.000 1.027 86 V CA -2.265 60.054 62.300 0.033 0.000 0.855 86 V CB 1.581 33.421 31.823 0.028 0.000 0.995 86 V HN 0.741 nan 8.190 nan 0.000 0.424 87 P HA 0.055 nan 4.420 nan 0.000 0.267 87 P C -0.167 177.129 177.300 -0.008 0.000 1.205 87 P CA 0.166 63.267 63.100 0.002 0.000 0.765 87 P CB 1.045 32.753 31.700 0.013 0.000 0.828 88 V N 4.518 124.418 119.914 -0.023 0.000 2.229 88 V HA 0.091 4.210 4.120 -0.001 0.000 0.245 88 V C 1.277 177.361 176.094 -0.018 0.000 1.243 88 V CA 0.437 62.726 62.300 -0.017 0.000 1.176 88 V CB -1.195 30.615 31.823 -0.022 0.000 1.323 88 V HN 0.733 nan 8.190 nan 0.000 0.499 89 T N 0.520 115.066 114.554 -0.013 0.000 2.807 89 T HA 0.733 5.083 4.350 -0.001 0.000 0.277 89 T C 1.329 176.022 174.700 -0.012 0.000 1.006 89 T CA -0.031 62.059 62.100 -0.016 0.000 1.006 89 T CB 1.971 70.830 68.868 -0.015 0.000 1.274 89 T HN 0.287 nan 8.240 nan 0.000 0.569 90 A N 0.476 123.289 122.820 -0.013 0.000 1.865 90 A HA -0.084 4.235 4.320 -0.001 0.000 0.217 90 A C 2.218 179.798 177.584 -0.007 0.000 1.191 90 A CA 1.471 53.502 52.037 -0.010 0.000 0.623 90 A CB -1.046 17.948 19.000 -0.011 0.000 0.826 90 A HN 0.846 nan 8.150 nan 0.000 0.444 91 E N -0.465 119.731 120.200 -0.006 0.000 2.150 91 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 91 E C 2.162 178.761 176.600 -0.001 0.000 0.985 91 E CA 1.044 57.442 56.400 -0.004 0.000 0.814 91 E CB -0.754 28.945 29.700 -0.003 0.000 0.752 91 E HN 0.591 nan 8.360 nan 0.000 0.466 92 G N 1.111 109.910 108.800 -0.001 0.000 2.418 92 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.217 92 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.217 92 G C 1.588 176.490 174.900 0.003 0.000 1.158 92 G CA 0.392 45.494 45.100 0.002 0.000 0.771 92 G HN 0.168 nan 8.290 nan 0.000 0.545 93 L N 1.327 122.550 121.223 0.000 0.000 2.046 93 L HA 0.098 4.438 4.340 -0.001 0.000 0.208 93 L C 3.223 180.093 176.870 0.001 0.000 1.077 93 L CA 1.765 56.605 54.840 0.001 0.000 0.747 93 L CB -0.890 41.167 42.059 -0.003 0.000 0.896 93 L HN 0.280 nan 8.230 nan 0.000 0.432 94 A N -1.013 121.807 122.820 -0.000 0.000 1.902 94 A HA -0.152 4.168 4.320 -0.001 0.000 0.217 94 A C 2.451 180.036 177.584 0.002 0.000 1.181 94 A CA 1.825 53.862 52.037 0.000 0.000 0.623 94 A CB -0.942 18.057 19.000 -0.001 0.000 0.818 94 A HN 0.447 nan 8.150 nan 0.000 0.443 95 A N -0.107 122.715 122.820 0.004 0.000 1.902 95 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 95 A C 2.114 179.703 177.584 0.008 0.000 1.181 95 A CA 1.470 53.510 52.037 0.006 0.000 0.623 95 A CB -0.598 18.407 19.000 0.007 0.000 0.818 95 A HN 0.495 nan 8.150 nan 0.000 0.443 96 I N -0.314 120.262 120.570 0.011 0.000 2.226 96 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 96 I C 2.426 178.549 176.117 0.011 0.000 1.100 96 I CA 1.550 62.859 61.300 0.015 0.000 1.374 96 I CB -0.260 37.751 38.000 0.017 0.000 1.057 96 I HN 0.307 nan 8.210 nan 0.000 0.413 97 K N 0.324 120.728 120.400 0.007 0.000 2.057 97 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 97 K C 2.143 178.745 176.600 0.004 0.000 1.049 97 K CA 1.428 57.718 56.287 0.005 0.000 0.931 97 K CB -0.190 32.311 32.500 0.002 0.000 0.714 97 K HN 0.322 nan 8.250 nan 0.000 0.440 98 M N 0.737 120.340 119.600 0.004 0.000 2.132 98 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 98 M C 2.149 178.451 176.300 0.004 0.000 1.065 98 M CA 1.477 56.779 55.300 0.003 0.000 1.122 98 M CB -0.266 32.335 32.600 0.003 0.000 1.365 98 M HN 0.078 nan 8.290 nan 0.000 0.411 99 L N -0.253 120.974 121.223 0.006 0.000 2.141 99 L HA -0.183 4.156 4.340 -0.001 0.000 0.209 99 L C 2.496 179.370 176.870 0.007 0.000 1.094 99 L CA 0.815 55.659 54.840 0.007 0.000 0.763 99 L CB -0.595 41.470 42.059 0.010 0.000 0.908 99 L HN 0.207 nan 8.230 nan 0.000 0.437 100 K N 1.008 121.413 120.400 0.008 0.000 2.057 100 K HA -0.114 4.205 4.320 -0.001 0.000 0.207 100 K C 2.009 178.612 176.600 0.004 0.000 1.049 100 K CA 1.616 57.907 56.287 0.007 0.000 0.931 100 K CB -0.316 32.189 32.500 0.007 0.000 0.714 100 K HN 0.188 nan 8.250 nan 0.000 0.440 101 A N 0.677 123.499 122.820 0.003 0.000 1.969 101 A HA -0.101 4.218 4.320 -0.001 0.000 0.218 101 A C 1.708 179.293 177.584 0.002 0.000 1.169 101 A CA 1.601 53.639 52.037 0.002 0.000 0.635 101 A CB -0.388 18.613 19.000 0.001 0.000 0.810 101 A HN 0.504 nan 8.150 nan 0.000 0.445 102 E N -1.482 118.719 120.200 0.002 0.000 2.489 102 E HA 0.228 4.578 4.350 -0.001 0.000 0.193 102 E C 1.031 177.631 176.600 0.001 0.000 1.057 102 E CA 0.239 56.639 56.400 0.001 0.000 0.866 102 E CB -0.081 29.619 29.700 0.001 0.000 0.916 102 E HN 0.721 nan 8.360 nan 0.000 0.500 103 G N 1.930 110.731 108.800 0.002 0.000 2.147 103 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.244 103 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.244 103 G C 0.155 175.055 174.900 -0.000 0.000 1.005 103 G CA -0.012 45.088 45.100 0.001 0.000 0.713 103 G HN 0.232 nan 8.290 nan 0.000 0.515 104 I N 2.668 123.238 120.570 0.000 0.000 2.304 104 I HA 0.267 4.437 4.170 -0.001 0.000 0.291 104 I C -1.497 174.622 176.117 0.004 0.000 1.018 104 I CA -2.336 58.962 61.300 -0.003 0.000 1.260 104 I CB 1.430 39.427 38.000 -0.005 0.000 1.390 104 I HN -0.059 nan 8.210 nan 0.000 0.475 105 P HA 0.065 nan 4.420 nan 0.000 0.268 105 P C -0.459 176.864 177.300 0.040 0.000 1.204 105 P CA 0.095 63.211 63.100 0.027 0.000 0.768 105 P CB 0.766 32.480 31.700 0.024 0.000 0.842 106 T N 0.635 115.239 114.554 0.083 0.000 2.901 106 T HA 0.693 5.043 4.350 -0.001 0.000 0.293 106 T C -0.739 174.075 174.700 0.190 0.000 1.084 106 T CA -0.987 61.173 62.100 0.101 0.000 1.008 106 T CB 1.629 70.537 68.868 0.067 0.000 1.170 106 T HN 0.409 nan 8.240 nan 0.000 0.509 107 L N 0.920 122.253 121.223 0.184 0.000 2.409 107 L HA 0.774 5.113 4.340 -0.001 0.000 0.272 107 L C 0.104 177.045 176.870 0.118 0.000 0.980 107 L CA -0.706 54.266 54.840 0.221 0.000 0.826 107 L CB 1.470 43.677 42.059 0.247 0.000 1.268 107 L HN 1.047 nan 8.230 nan 0.000 0.407 108 G N 2.528 111.384 108.800 0.094 0.000 2.365 108 G HA2 0.415 4.374 3.960 -0.001 0.000 0.293 108 G HA3 0.415 4.374 3.960 -0.001 0.000 0.293 108 G C -0.317 174.586 174.900 0.006 0.000 1.128 108 G CA -0.043 45.081 45.100 0.040 0.000 0.971 108 G HN 0.590 nan 8.290 nan 0.000 0.422 109 T N 0.873 115.417 114.554 -0.016 0.000 2.870 109 T HA 0.533 4.883 4.350 -0.001 0.000 0.277 109 T C 0.983 175.550 174.700 -0.220 0.000 1.000 109 T CA 0.844 62.900 62.100 -0.073 0.000 0.982 109 T CB 0.793 69.681 68.868 0.034 0.000 1.249 109 T HN 1.951 nan 8.240 nan 0.000 0.589 110 A N 0.541 122.998 122.820 -0.605 0.000 2.791 110 A HA -0.093 4.226 4.320 -0.001 0.000 0.292 110 A C 0.214 177.528 177.584 -0.451 0.000 1.487 110 A CA 0.632 52.163 52.037 -0.844 0.000 0.760 110 A CB -2.459 16.437 19.000 -0.173 0.000 1.031 110 A HN 0.744 nan 8.150 nan 0.000 0.503 111 V N 0.105 119.690 119.914 -0.549 0.000 2.385 111 V HA 0.363 4.482 4.120 -0.001 0.000 0.269 111 V C 0.863 176.808 176.094 -0.247 0.000 1.043 111 V CA 0.380 62.543 62.300 -0.228 0.000 0.906 111 V CB 0.695 32.420 31.823 -0.162 0.000 0.995 111 V HN 0.497 nan 8.190 nan 0.000 0.467 112 Y N 2.939 123.144 120.300 -0.159 0.000 2.481 112 Y HA 0.540 5.089 4.550 -0.001 0.000 0.247 112 Y C 1.188 177.058 175.900 -0.049 0.000 1.151 112 Y CA -0.001 58.046 58.100 -0.088 0.000 1.238 112 Y CB 1.084 39.504 38.460 -0.067 0.000 1.179 112 Y HN 0.670 nan 8.280 nan 0.000 0.524 113 G N -1.283 107.563 108.800 0.076 0.000 2.667 113 G HA2 0.518 4.478 3.960 -0.001 0.000 0.298 113 G HA3 0.518 4.478 3.960 -0.001 0.000 0.298 113 G C 0.309 175.223 174.900 0.023 0.000 1.377 113 G CA -0.149 44.979 45.100 0.047 0.000 0.964 113 G HN 0.072 nan 8.290 nan 0.000 0.493 114 A N 0.945 123.780 122.820 0.025 0.000 1.877 114 A HA 0.250 4.569 4.320 -0.001 0.000 0.216 114 A C 2.725 180.323 177.584 0.024 0.000 1.186 114 A CA 2.707 54.760 52.037 0.026 0.000 0.620 114 A CB -0.768 18.253 19.000 0.035 0.000 0.822 114 A HN 1.591 nan 8.150 nan 0.000 0.443 115 A N -0.687 122.144 122.820 0.019 0.000 1.902 115 A HA -0.239 4.081 4.320 -0.001 0.000 0.217 115 A C 2.235 179.822 177.584 0.005 0.000 1.181 115 A CA 1.865 53.908 52.037 0.010 0.000 0.623 115 A CB -0.655 18.347 19.000 0.003 0.000 0.818 115 A HN 0.685 nan 8.150 nan 0.000 0.443 116 Q N -0.443 119.361 119.800 0.006 0.000 2.061 116 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 116 Q C 2.057 178.057 176.000 0.000 0.000 0.984 116 Q CA 1.999 57.803 55.803 0.001 0.000 0.846 116 Q CB -0.603 28.138 28.738 0.005 0.000 0.902 116 Q HN 0.553 nan 8.270 nan 0.000 0.421 117 G N 1.440 110.242 108.800 0.003 0.000 2.421 117 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.216 117 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.216 117 G C 1.378 176.286 174.900 0.014 0.000 1.171 117 G CA 0.899 46.002 45.100 0.004 0.000 0.775 117 G HN 0.412 nan 8.290 nan 0.000 0.543 118 L N 0.600 121.834 121.223 0.018 0.000 2.042 118 L HA 0.038 4.377 4.340 -0.001 0.000 0.210 118 L C 2.676 179.553 176.870 0.010 0.000 1.076 118 L CA 1.419 56.272 54.840 0.022 0.000 0.749 118 L CB -0.487 41.590 42.059 0.030 0.000 0.893 118 L HN 0.223 nan 8.230 nan 0.000 0.432 119 L N -0.524 120.700 121.223 0.002 0.000 2.042 119 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 119 L C 2.736 179.607 176.870 0.002 0.000 1.076 119 L CA 1.592 56.430 54.840 -0.004 0.000 0.749 119 L CB -0.896 41.158 42.059 -0.008 0.000 0.893 119 L HN 0.571 nan 8.230 nan 0.000 0.432 120 S N -0.107 115.597 115.700 0.006 0.000 2.383 120 S HA -0.142 4.328 4.470 -0.001 0.000 0.227 120 S C 2.129 176.740 174.600 0.017 0.000 1.026 120 S CA 0.812 59.019 58.200 0.012 0.000 0.981 120 S CB -0.353 62.856 63.200 0.015 0.000 0.818 120 S HN 0.353 nan 8.310 nan 0.000 0.472 121 A N 2.002 124.833 122.820 0.018 0.000 1.897 121 A HA 0.252 4.571 4.320 -0.001 0.000 0.215 121 A C 2.309 179.899 177.584 0.010 0.000 1.181 121 A CA 1.175 53.221 52.037 0.016 0.000 0.620 121 A CB -0.811 18.198 19.000 0.015 0.000 0.821 121 A HN 0.539 nan 8.150 nan 0.000 0.443 122 L N -0.792 120.436 121.223 0.009 0.000 2.191 122 L HA -0.155 4.185 4.340 -0.001 0.000 0.212 122 L C 2.839 179.710 176.870 0.002 0.000 1.103 122 L CA 0.887 55.729 54.840 0.004 0.000 0.769 122 L CB -0.410 41.646 42.059 -0.004 0.000 0.908 122 L HN 0.441 nan 8.230 nan 0.000 0.438 123 A N -0.747 122.076 122.820 0.004 0.000 2.119 123 A HA 0.246 4.565 4.320 -0.001 0.000 0.216 123 A C 1.806 179.395 177.584 0.007 0.000 1.152 123 A CA 1.142 53.181 52.037 0.004 0.000 0.708 123 A CB -0.143 18.860 19.000 0.005 0.000 0.805 123 A HN 0.509 nan 8.150 nan 0.000 0.460 124 G N -2.610 106.196 108.800 0.010 0.000 2.425 124 G HA2 0.243 4.202 3.960 -0.001 0.000 0.177 124 G HA3 0.243 4.202 3.960 -0.001 0.000 0.177 124 G C 0.389 175.300 174.900 0.019 0.000 0.999 124 G CA -0.031 45.075 45.100 0.011 0.000 0.723 124 G HN 1.349 nan 8.290 nan 0.000 0.491 125 A N 0.700 123.538 122.820 0.029 0.000 2.520 125 A HA 0.560 4.879 4.320 -0.001 0.000 0.245 125 A C 1.092 178.699 177.584 0.039 0.000 1.072 125 A CA 1.329 53.398 52.037 0.054 0.000 0.761 125 A CB 0.414 19.453 19.000 0.067 0.000 1.004 125 A HN 0.517 nan 8.150 nan 0.000 0.499 126 E N 1.145 121.378 120.200 0.056 0.000 2.230 126 E HA -0.012 4.337 4.350 -0.001 0.000 0.192 126 E C -0.764 175.715 176.600 -0.201 0.000 0.987 126 E CA 0.717 57.073 56.400 -0.073 0.000 0.841 126 E CB 0.081 29.741 29.700 -0.066 0.000 0.783 126 E HN 0.751 nan 8.360 nan 0.000 0.481 127 Y N -0.973 119.380 120.300 0.090 0.000 2.536 127 Y HA 0.465 5.014 4.550 -0.001 0.000 0.347 127 Y C -0.706 175.225 175.900 0.051 0.000 1.000 127 Y CA -1.105 57.048 58.100 0.088 0.000 1.051 127 Y CB 2.233 40.769 38.460 0.127 0.000 1.259 127 Y HN -0.342 nan 8.280 nan 0.000 0.468 128 V N 1.944 121.976 119.914 0.197 0.000 2.525 128 V HA 0.738 4.857 4.120 -0.001 0.000 0.299 128 V C -0.734 175.405 176.094 0.074 0.000 1.034 128 V CA -0.968 61.392 62.300 0.100 0.000 0.863 128 V CB 1.543 33.404 31.823 0.063 0.000 0.999 128 V HN 0.852 nan 8.190 nan 0.000 0.423 129 A N 7.472 130.305 122.820 0.021 0.000 2.394 129 A HA 0.801 5.120 4.320 -0.001 0.000 0.333 129 A C -2.551 174.997 177.584 -0.059 0.000 1.397 129 A CA -1.588 50.447 52.037 -0.003 0.000 0.884 129 A CB 0.599 19.597 19.000 -0.004 0.000 1.147 129 A HN 0.550 nan 8.150 nan 0.000 0.505 130 P HA 0.137 nan 4.420 nan 0.000 0.279 130 P C -1.121 176.137 177.300 -0.070 0.000 1.239 130 P CA -0.093 62.929 63.100 -0.129 0.000 0.789 130 P CB 0.708 32.361 31.700 -0.077 0.000 0.933 131 Y N 1.994 122.051 120.300 -0.404 0.000 2.714 131 Y HA 0.028 4.577 4.550 -0.001 0.000 0.333 131 Y C 1.915 177.551 175.900 -0.439 0.000 1.220 131 Y CA -0.987 56.831 58.100 -0.471 0.000 1.513 131 Y CB -0.930 37.155 38.460 -0.624 0.000 1.435 131 Y HN 0.083 nan 8.280 nan 0.000 0.489 132 V N 1.557 121.309 119.914 -0.270 0.000 2.231 132 V HA -0.418 3.702 4.120 -0.001 0.000 0.250 132 V C 2.408 178.387 176.094 -0.191 0.000 1.058 132 V CA 2.467 64.621 62.300 -0.244 0.000 1.022 132 V CB -0.298 31.329 31.823 -0.327 0.000 0.640 132 V HN 0.714 nan 8.190 nan 0.000 0.445 133 N N -0.205 118.346 118.700 -0.249 0.000 2.223 133 N HA -0.177 4.562 4.740 -0.001 0.000 0.185 133 N C 2.077 177.535 175.510 -0.086 0.000 1.016 133 N CA 1.258 54.228 53.050 -0.134 0.000 0.863 133 N CB 0.003 38.411 38.487 -0.131 0.000 0.983 133 N HN 0.489 nan 8.380 nan 0.000 0.429 134 R N 0.332 120.766 120.500 -0.109 0.000 2.092 134 R HA -0.008 4.331 4.340 -0.001 0.000 0.231 134 R C 2.332 178.657 176.300 0.043 0.000 1.119 134 R CA 0.854 56.947 56.100 -0.011 0.000 0.970 134 R CB -0.196 30.116 30.300 0.021 0.000 0.864 134 R HN 0.316 nan 8.270 nan 0.000 0.440 135 I N 0.916 121.461 120.570 -0.043 0.000 2.252 135 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 135 I C 1.696 177.834 176.117 0.034 0.000 1.102 135 I CA 1.209 62.523 61.300 0.023 0.000 1.385 135 I CB -0.281 37.698 38.000 -0.036 0.000 1.064 135 I HN 0.061 nan 8.210 nan 0.000 0.414 136 D N 1.057 121.460 120.400 0.004 0.000 2.117 136 D HA -0.139 4.501 4.640 -0.001 0.000 0.197 136 D C 2.262 178.577 176.300 0.024 0.000 0.987 136 D CA 1.603 55.611 54.000 0.014 0.000 0.829 136 D CB -0.138 40.665 40.800 0.006 0.000 0.961 136 D HN 0.321 nan 8.370 nan 0.000 0.460 137 A N 0.424 123.258 122.820 0.023 0.000 1.972 137 A HA -0.163 4.157 4.320 -0.001 0.000 0.219 137 A C 1.778 179.387 177.584 0.042 0.000 1.169 137 A CA 1.118 53.172 52.037 0.029 0.000 0.635 137 A CB -0.430 18.585 19.000 0.026 0.000 0.810 137 A HN 0.240 nan 8.150 nan 0.000 0.446 138 Q N -1.324 118.513 119.800 0.063 0.000 2.228 138 Q HA 0.323 4.663 4.340 -0.001 0.000 0.211 138 Q C 0.861 176.892 176.000 0.051 0.000 0.890 138 Q CA 0.244 56.086 55.803 0.066 0.000 0.953 138 Q CB 0.044 28.845 28.738 0.105 0.000 1.053 138 Q HN 0.829 nan 8.270 nan 0.000 0.471 139 G N -0.340 108.484 108.800 0.040 0.000 2.157 139 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.248 139 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.248 139 G C 0.355 175.275 174.900 0.033 0.000 0.979 139 G CA -0.183 44.937 45.100 0.032 0.000 0.650 139 G HN 0.561 nan 8.290 nan 0.000 0.529 140 G N -0.883 107.941 108.800 0.041 0.000 2.782 140 G HA2 0.658 4.617 3.960 -0.001 0.000 0.201 140 G HA3 0.658 4.617 3.960 -0.001 0.000 0.201 140 G C 0.015 174.933 174.900 0.030 0.000 1.374 140 G CA 0.630 45.753 45.100 0.038 0.000 1.039 140 G HN 1.317 nan 8.290 nan 0.000 0.576 141 S N -1.130 114.587 115.700 0.028 0.000 2.745 141 S HA 0.475 4.944 4.470 -0.001 0.000 0.283 141 S C 1.192 175.803 174.600 0.019 0.000 1.170 141 S CA 0.293 58.508 58.200 0.024 0.000 1.119 141 S CB 0.672 63.886 63.200 0.025 0.000 1.035 141 S HN 0.967 nan 8.310 nan 0.000 0.483 142 G N 4.517 113.323 108.800 0.010 0.000 2.440 142 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.218 142 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.218 142 G C 1.273 176.181 174.900 0.013 0.000 1.154 142 G CA 0.866 45.962 45.100 -0.007 0.000 0.767 142 G HN 0.680 nan 8.290 nan 0.000 0.552 143 I N 0.687 121.275 120.570 0.031 0.000 2.252 143 I HA -0.128 4.041 4.170 -0.001 0.000 0.245 143 I C 2.639 178.778 176.117 0.036 0.000 1.102 143 I CA 1.195 62.520 61.300 0.042 0.000 1.385 143 I CB -1.123 36.903 38.000 0.044 0.000 1.064 143 I HN 0.228 nan 8.210 nan 0.000 0.414 144 Q N 0.978 120.797 119.800 0.032 0.000 2.119 144 Q HA -0.137 4.203 4.340 -0.001 0.000 0.201 144 Q C 2.155 178.176 176.000 0.035 0.000 0.972 144 Q CA 2.136 57.959 55.803 0.033 0.000 0.847 144 Q CB -0.360 28.396 28.738 0.029 0.000 0.903 144 Q HN 0.434 nan 8.270 nan 0.000 0.433 145 T N -0.469 114.102 114.554 0.029 0.000 2.746 145 T HA -0.103 4.247 4.350 -0.001 0.000 0.267 145 T C 1.753 176.474 174.700 0.035 0.000 1.039 145 T CA 1.397 63.512 62.100 0.026 0.000 1.142 145 T CB -0.353 68.520 68.868 0.010 0.000 0.866 145 T HN 0.096 nan 8.240 nan 0.000 0.444 146 V N 1.543 121.479 119.914 0.037 0.000 2.343 146 V HA -0.186 3.934 4.120 -0.001 0.000 0.247 146 V C 2.786 178.931 176.094 0.085 0.000 1.051 146 V CA 1.991 64.326 62.300 0.058 0.000 1.036 146 V CB -1.086 30.772 31.823 0.059 0.000 0.654 146 V HN 0.534 nan 8.190 nan 0.000 0.451 147 T N -0.358 114.238 114.554 0.070 0.000 2.708 147 T HA -0.193 4.157 4.350 -0.001 0.000 0.266 147 T C 1.660 176.418 174.700 0.097 0.000 1.037 147 T CA 1.748 63.897 62.100 0.082 0.000 1.146 147 T CB -0.377 68.524 68.868 0.055 0.000 0.865 147 T HN 0.468 nan 8.240 nan 0.000 0.435 148 D N 0.909 121.350 120.400 0.070 0.000 2.097 148 D HA -0.041 4.598 4.640 -0.001 0.000 0.195 148 D C 2.048 178.387 176.300 0.065 0.000 0.989 148 D CA 0.560 54.596 54.000 0.060 0.000 0.827 148 D CB -0.546 40.282 40.800 0.047 0.000 0.966 148 D HN 0.170 nan 8.370 nan 0.000 0.456 149 L N 0.599 121.864 121.223 0.070 0.000 2.017 149 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 149 L C 2.215 179.129 176.870 0.074 0.000 1.073 149 L CA 1.859 56.739 54.840 0.066 0.000 0.745 149 L CB -0.775 41.322 42.059 0.063 0.000 0.894 149 L HN 0.188 nan 8.230 nan 0.000 0.432 150 H N -0.690 118.395 119.070 0.025 0.000 2.353 150 H HA -0.169 4.386 4.556 -0.001 0.000 0.300 150 H C 2.038 177.370 175.328 0.007 0.000 1.090 150 H CA 2.126 58.186 56.048 0.020 0.000 1.327 150 H CB 0.243 30.020 29.762 0.024 0.000 1.383 150 H HN 0.564 nan 8.280 nan 0.000 0.508 151 Q N 0.175 119.972 119.800 -0.006 0.000 2.084 151 Q HA -0.121 4.218 4.340 -0.001 0.000 0.202 151 Q C 2.814 178.745 176.000 -0.116 0.000 0.978 151 Q CA 1.252 57.015 55.803 -0.066 0.000 0.844 151 Q CB 0.095 28.838 28.738 0.008 0.000 0.898 151 Q HN 0.479 nan 8.270 nan 0.000 0.426 152 L N 0.352 121.555 121.223 -0.034 0.000 2.046 152 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 152 L C 2.346 179.205 176.870 -0.019 0.000 1.077 152 L CA 1.001 55.865 54.840 0.040 0.000 0.747 152 L CB -0.462 41.664 42.059 0.112 0.000 0.896 152 L HN 0.269 nan 8.230 nan 0.000 0.432 153 L N -0.242 120.939 121.223 -0.070 0.000 2.056 153 L HA -0.215 4.125 4.340 -0.001 0.000 0.207 153 L C 2.703 179.475 176.870 -0.162 0.000 1.078 153 L CA 1.243 56.031 54.840 -0.086 0.000 0.749 153 L CB -0.599 41.409 42.059 -0.086 0.000 0.901 153 L HN 0.290 nan 8.230 nan 0.000 0.433 154 K N 1.132 121.365 120.400 -0.279 0.000 2.063 154 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 154 K C 2.124 178.596 176.600 -0.213 0.000 1.048 154 K CA 2.063 58.188 56.287 -0.269 0.000 0.928 154 K CB -0.031 32.272 32.500 -0.328 0.000 0.713 154 K HN 0.388 nan 8.250 nan 0.000 0.442 155 M N -2.854 116.567 119.600 -0.299 0.000 2.492 155 M HA 0.085 4.564 4.480 -0.001 0.000 0.255 155 M C 0.549 176.596 176.300 -0.423 0.000 1.139 155 M CA 1.029 56.095 55.300 -0.390 0.000 1.096 155 M CB 0.064 32.361 32.600 -0.504 0.000 1.360 155 M HN 0.094 nan 8.290 nan 0.000 0.480 156 H N 0.416 119.459 119.070 -0.045 0.000 3.046 156 H HA 0.569 5.125 4.556 -0.001 0.000 0.262 156 H C 0.203 175.511 175.328 -0.033 0.000 1.044 156 H CA 0.210 56.238 56.048 -0.033 0.000 1.209 156 H CB 1.026 30.772 29.762 -0.027 0.000 1.507 156 H HN 0.484 nan 8.280 nan 0.000 0.507 157 A N 0.674 123.517 122.820 0.038 0.000 3.464 157 A HA 0.269 4.589 4.320 -0.001 0.000 0.243 157 A C -2.200 175.366 177.584 -0.030 0.000 1.100 157 A CA -0.847 51.196 52.037 0.010 0.000 0.957 157 A CB 0.213 19.224 19.000 0.018 0.000 1.340 157 A HN -0.036 nan 8.150 nan 0.000 0.645 158 P HA -0.248 nan 4.420 nan 0.000 0.218 158 P C 1.324 178.597 177.300 -0.046 0.000 1.152 158 P CA 1.558 64.626 63.100 -0.054 0.000 0.857 158 P CB 0.243 31.918 31.700 -0.043 0.000 0.787 159 Q N -1.603 118.173 119.800 -0.039 0.000 2.425 159 Q HA 0.192 4.531 4.340 -0.001 0.000 0.204 159 Q C 0.726 176.684 176.000 -0.071 0.000 0.933 159 Q CA -0.153 55.622 55.803 -0.046 0.000 0.939 159 Q CB 0.034 28.749 28.738 -0.038 0.000 1.044 159 Q HN 0.177 nan 8.270 nan 0.000 0.513 160 A N 1.419 124.201 122.820 -0.063 0.000 2.340 160 A HA 0.375 4.694 4.320 -0.001 0.000 0.268 160 A C -0.353 177.187 177.584 -0.073 0.000 1.100 160 A CA -0.149 51.842 52.037 -0.077 0.000 0.803 160 A CB 0.522 19.500 19.000 -0.035 0.000 1.043 160 A HN 0.035 nan 8.150 nan 0.000 0.488 161 K N 0.717 121.055 120.400 -0.104 0.000 2.318 161 K HA 0.553 4.872 4.320 -0.001 0.000 0.249 161 K C -1.269 175.395 176.600 0.107 0.000 0.942 161 K CA -0.740 55.539 56.287 -0.014 0.000 0.808 161 K CB 2.342 34.788 32.500 -0.090 0.000 1.189 161 K HN 0.395 nan 8.250 nan 0.000 0.428 162 V N 3.511 123.526 119.914 0.168 0.000 2.498 162 V HA 0.209 4.329 4.120 -0.001 0.000 0.279 162 V C -0.219 176.000 176.094 0.209 0.000 1.048 162 V CA -0.563 61.844 62.300 0.178 0.000 0.967 162 V CB 0.977 32.913 31.823 0.189 0.000 0.988 162 V HN 0.596 nan 8.190 nan 0.000 0.473 163 L N 5.545 126.878 121.223 0.184 0.000 2.356 163 L HA 0.693 5.032 4.340 -0.001 0.000 0.264 163 L C 0.580 177.497 176.870 0.078 0.000 1.029 163 L CA -0.508 54.412 54.840 0.133 0.000 0.897 163 L CB 0.637 42.697 42.059 0.001 0.000 1.256 163 L HN 0.748 nan 8.230 nan 0.000 0.444 164 A N 3.825 126.728 122.820 0.139 0.000 2.520 164 A HA 0.640 4.960 4.320 -0.001 0.000 0.245 164 A C 0.201 177.879 177.584 0.156 0.000 1.072 164 A CA 0.582 52.718 52.037 0.165 0.000 0.761 164 A CB 0.332 19.527 19.000 0.326 0.000 1.004 164 A HN 0.901 nan 8.150 nan 0.000 0.499 165 A N 1.692 124.420 122.820 -0.154 0.000 2.564 165 A HA 0.842 5.162 4.320 -0.001 0.000 0.288 165 A C 0.223 177.301 177.584 -0.843 0.000 1.164 165 A CA 0.116 51.953 52.037 -0.333 0.000 0.712 165 A CB 0.686 19.590 19.000 -0.159 0.000 1.303 165 A HN 2.559 nan 8.150 nan 0.000 0.418 166 S N -1.182 114.088 115.700 -0.717 0.000 3.667 166 S HA -0.081 4.388 4.470 -0.001 0.000 0.640 166 S C -0.947 173.156 174.600 -0.828 0.000 0.574 166 S CA 0.595 58.411 58.200 -0.640 0.000 1.432 166 S CB -1.682 61.188 63.200 -0.549 0.000 0.904 166 S HN 1.273 nan 8.310 nan 0.000 0.972 167 F N 3.939 123.834 119.950 -0.092 0.000 2.565 167 F HA 0.630 5.156 4.527 -0.001 0.000 0.313 167 F C 0.977 176.742 175.800 -0.058 0.000 1.091 167 F CA -0.929 57.033 58.000 -0.064 0.000 0.915 167 F CB 1.658 40.625 39.000 -0.056 0.000 1.208 167 F HN 0.185 nan 8.300 nan 0.000 0.453 168 K N 0.146 120.636 120.400 0.150 0.000 2.435 168 K HA 0.199 4.518 4.320 -0.001 0.000 0.199 168 K C 0.030 176.670 176.600 0.067 0.000 1.153 168 K CA 0.421 56.751 56.287 0.071 0.000 0.974 168 K CB 1.325 33.845 32.500 0.034 0.000 0.997 168 K HN 0.653 nan 8.250 nan 0.000 0.547 169 T N 0.145 114.756 114.554 0.094 0.000 2.923 169 T HA 0.324 4.674 4.350 -0.001 0.000 0.311 169 T C -2.510 172.205 174.700 0.024 0.000 1.183 169 T CA -1.745 60.383 62.100 0.048 0.000 1.020 169 T CB 1.850 70.743 68.868 0.041 0.000 1.165 169 T HN -0.288 nan 8.240 nan 0.000 0.482 170 P HA -0.062 nan 4.420 nan 0.000 0.217 170 P C 1.458 178.735 177.300 -0.038 0.000 1.148 170 P CA 0.676 63.744 63.100 -0.052 0.000 0.828 170 P CB 0.194 31.883 31.700 -0.019 0.000 0.783 171 R N 0.319 120.823 120.500 0.007 0.000 2.091 171 R HA -0.171 4.168 4.340 -0.001 0.000 0.238 171 R C 2.193 178.511 176.300 0.029 0.000 1.136 171 R CA 1.800 57.911 56.100 0.020 0.000 0.959 171 R CB -1.143 29.177 30.300 0.032 0.000 0.856 171 R HN 0.236 nan 8.270 nan 0.000 0.437 172 Q N -0.859 118.983 119.800 0.071 0.000 2.084 172 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 172 Q C 2.117 178.185 176.000 0.114 0.000 0.978 172 Q CA 1.725 57.629 55.803 0.167 0.000 0.844 172 Q CB -0.211 28.738 28.738 0.351 0.000 0.898 172 Q HN 0.474 nan 8.270 nan 0.000 0.426 173 A N 0.887 123.591 122.820 -0.192 0.000 1.877 173 A HA -0.178 4.141 4.320 -0.001 0.000 0.216 173 A C 2.060 179.532 177.584 -0.187 0.000 1.186 173 A CA 1.224 52.956 52.037 -0.509 0.000 0.620 173 A CB -0.680 17.888 19.000 -0.720 0.000 0.822 173 A HN 0.364 nan 8.150 nan 0.000 0.443 174 L N 0.261 121.422 121.223 -0.104 0.000 2.012 174 L HA -0.199 4.141 4.340 -0.001 0.000 0.210 174 L C 1.628 178.485 176.870 -0.022 0.000 1.073 174 L CA 2.679 57.491 54.840 -0.048 0.000 0.748 174 L CB -0.745 41.303 42.059 -0.018 0.000 0.891 174 L HN 0.352 nan 8.230 nan 0.000 0.431 175 D N -0.916 119.486 120.400 0.003 0.000 2.178 175 D HA -0.180 4.460 4.640 -0.001 0.000 0.201 175 D C 2.298 178.611 176.300 0.022 0.000 0.980 175 D CA 1.621 55.633 54.000 0.019 0.000 0.842 175 D CB -0.410 40.413 40.800 0.039 0.000 0.948 175 D HN 0.475 nan 8.370 nan 0.000 0.472 176 C N 0.352 119.680 119.300 0.047 0.000 2.440 176 C HA -0.019 4.440 4.460 -0.001 0.000 0.278 176 C C 2.894 177.882 174.990 -0.005 0.000 1.295 176 C CA 0.100 59.153 59.018 0.059 0.000 1.738 176 C CB -0.978 26.861 27.740 0.165 0.000 1.987 176 C HN 0.350 nan 8.230 nan 0.000 0.492 177 L N 0.142 121.351 121.223 -0.024 0.000 2.093 177 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 177 L C 2.427 179.264 176.870 -0.054 0.000 1.085 177 L CA 1.253 56.068 54.840 -0.042 0.000 0.755 177 L CB -0.520 41.514 42.059 -0.042 0.000 0.904 177 L HN 0.367 nan 8.230 nan 0.000 0.435 178 L N -0.401 120.798 121.223 -0.040 0.000 2.201 178 L HA -0.118 4.221 4.340 -0.001 0.000 0.212 178 L C 2.606 179.441 176.870 -0.059 0.000 1.105 178 L CA 0.737 55.554 54.840 -0.038 0.000 0.775 178 L CB -0.527 41.521 42.059 -0.019 0.000 0.913 178 L HN 0.223 nan 8.230 nan 0.000 0.440 179 A N -0.545 122.230 122.820 -0.074 0.000 2.206 179 A HA 0.219 4.539 4.320 -0.001 0.000 0.211 179 A C 1.771 179.168 177.584 -0.312 0.000 1.158 179 A CA 0.919 52.891 52.037 -0.109 0.000 0.761 179 A CB -0.347 18.619 19.000 -0.057 0.000 0.801 179 A HN 0.517 nan 8.150 nan 0.000 0.473 180 G N -2.248 106.362 108.800 -0.317 0.000 2.159 180 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.227 180 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.227 180 G C 0.218 174.814 174.900 -0.506 0.000 0.986 180 G CA -0.196 44.609 45.100 -0.492 0.000 0.651 180 G HN 0.589 nan 8.290 nan 0.000 0.523 181 C N 1.285 120.415 119.300 -0.284 0.000 2.538 181 C HA 0.294 4.754 4.460 -0.001 0.000 0.408 181 C C 1.907 176.914 174.990 0.029 0.000 1.421 181 C CA 0.716 59.703 59.018 -0.052 0.000 1.642 181 C CB 0.384 28.143 27.740 0.033 0.000 2.553 181 C HN 0.617 nan 8.230 nan 0.000 0.604 182 E N 1.103 121.373 120.200 0.116 0.000 2.274 182 E HA -0.023 4.327 4.350 -0.001 0.000 0.194 182 E C 0.925 177.622 176.600 0.161 0.000 0.996 182 E CA 0.814 57.292 56.400 0.130 0.000 0.840 182 E CB 0.055 29.842 29.700 0.144 0.000 0.772 182 E HN 0.849 nan 8.360 nan 0.000 0.491 183 S N -0.920 114.898 115.700 0.197 0.000 2.607 183 S HA 0.693 5.162 4.470 -0.001 0.000 0.273 183 S C -0.820 173.897 174.600 0.195 0.000 1.148 183 S CA -1.046 57.300 58.200 0.244 0.000 0.833 183 S CB 1.758 65.223 63.200 0.442 0.000 1.130 183 S HN 0.087 nan 8.310 nan 0.000 0.470 184 I N 0.486 121.175 120.570 0.199 0.000 2.842 184 I HA 0.591 4.760 4.170 -0.001 0.000 0.297 184 I C -1.673 174.551 176.117 0.179 0.000 1.380 184 I CA -0.034 61.367 61.300 0.169 0.000 1.018 184 I CB 2.311 40.354 38.000 0.072 0.000 1.311 184 I HN 0.878 nan 8.210 nan 0.000 0.439 185 T N 7.233 121.897 114.554 0.183 0.000 2.812 185 T HA 0.660 5.010 4.350 -0.001 0.000 0.282 185 T C -1.160 173.634 174.700 0.156 0.000 0.990 185 T CA -0.422 61.752 62.100 0.122 0.000 0.960 185 T CB 0.663 69.523 68.868 -0.013 0.000 0.948 185 T HN 0.404 nan 8.240 nan 0.000 0.438 186 L N 7.497 128.738 121.223 0.028 0.000 2.334 186 L HA 0.604 4.943 4.340 -0.001 0.000 0.276 186 L C -2.021 174.836 176.870 -0.022 0.000 1.014 186 L CA -2.475 52.364 54.840 -0.001 0.000 0.815 186 L CB 2.108 44.067 42.059 -0.168 0.000 1.268 186 L HN 0.465 nan 8.230 nan 0.000 0.428 187 P HA 0.140 nan 4.420 nan 0.000 0.274 187 P C 0.720 177.987 177.300 -0.054 0.000 1.237 187 P CA -0.474 62.617 63.100 -0.016 0.000 0.793 187 P CB 1.266 32.971 31.700 0.007 0.000 0.977 188 L N 0.694 121.884 121.223 -0.053 0.000 2.079 188 L HA -0.209 4.131 4.340 -0.001 0.000 0.210 188 L C 2.216 179.060 176.870 -0.044 0.000 1.081 188 L CA 2.129 56.933 54.840 -0.060 0.000 0.752 188 L CB -1.127 40.911 42.059 -0.035 0.000 0.896 188 L HN 0.432 nan 8.230 nan 0.000 0.433 189 D N 0.007 120.390 120.400 -0.029 0.000 2.117 189 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 189 D C 2.074 178.355 176.300 -0.031 0.000 0.982 189 D CA 1.138 55.124 54.000 -0.023 0.000 0.828 189 D CB -0.810 39.980 40.800 -0.017 0.000 0.967 189 D HN 0.163 nan 8.370 nan 0.000 0.464 190 V N 1.210 121.105 119.914 -0.033 0.000 2.427 190 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 190 V C 2.825 178.878 176.094 -0.068 0.000 1.051 190 V CA 1.700 63.972 62.300 -0.047 0.000 1.048 190 V CB -0.966 30.834 31.823 -0.037 0.000 0.666 190 V HN 0.398 nan 8.190 nan 0.000 0.456 191 A N -0.785 121.975 122.820 -0.099 0.000 1.902 191 A HA -0.247 4.072 4.320 -0.001 0.000 0.217 191 A C 2.199 179.828 177.584 0.076 0.000 1.181 191 A CA 1.623 53.579 52.037 -0.136 0.000 0.623 191 A CB -0.450 18.311 19.000 -0.397 0.000 0.818 191 A HN 0.509 nan 8.150 nan 0.000 0.443 192 Q N -0.355 119.477 119.800 0.053 0.000 2.124 192 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 192 Q C 2.145 178.141 176.000 -0.007 0.000 0.977 192 Q CA 1.795 57.649 55.803 0.085 0.000 0.850 192 Q CB -0.442 28.318 28.738 0.037 0.000 0.901 192 Q HN 0.839 nan 8.270 nan 0.000 0.429 193 Q N -0.146 119.617 119.800 -0.061 0.000 2.170 193 Q HA -0.046 4.293 4.340 -0.001 0.000 0.203 193 Q C 1.925 177.767 176.000 -0.264 0.000 0.976 193 Q CA 0.904 56.610 55.803 -0.162 0.000 0.858 193 Q CB -0.127 28.540 28.738 -0.119 0.000 0.907 193 Q HN 0.301 nan 8.270 nan 0.000 0.433 194 M N 0.632 120.177 119.600 -0.092 0.000 2.460 194 M HA -0.057 4.422 4.480 -0.001 0.000 0.263 194 M C 1.310 177.665 176.300 0.093 0.000 1.071 194 M CA 1.130 56.438 55.300 0.013 0.000 1.096 194 M CB 0.297 32.955 32.600 0.096 0.000 1.408 194 M HN 0.306 nan 8.290 nan 0.000 0.463 195 I N -4.143 116.429 120.570 0.004 0.000 4.147 195 I HA 0.329 4.498 4.170 -0.001 0.000 0.329 195 I C 0.191 176.294 176.117 -0.023 0.000 1.424 195 I CA -0.530 60.814 61.300 0.073 0.000 1.127 195 I CB 0.592 38.577 38.000 -0.025 0.000 1.128 195 I HN -0.066 nan 8.210 nan 0.000 0.417 196 S N 1.049 116.557 115.700 -0.319 0.000 2.659 196 S HA 0.655 5.125 4.470 -0.001 0.000 0.312 196 S C -1.437 172.860 174.600 -0.506 0.000 1.114 196 S CA -0.201 57.851 58.200 -0.247 0.000 1.063 196 S CB 0.622 63.725 63.200 -0.162 0.000 0.996 196 S HN 0.286 nan 8.310 nan 0.000 0.478 197 Y N 4.117 124.414 120.300 -0.006 0.000 2.386 197 Y HA 0.391 4.940 4.550 -0.001 0.000 0.334 197 Y C -2.064 173.830 175.900 -0.010 0.000 1.002 197 Y CA -1.891 56.205 58.100 -0.007 0.000 1.068 197 Y CB 1.651 40.106 38.460 -0.009 0.000 1.203 197 Y HN 0.388 nan 8.280 nan 0.000 0.443 198 P HA -0.223 nan 4.420 nan 0.000 0.216 198 P C 1.280 178.615 177.300 0.060 0.000 1.150 198 P CA 2.419 65.557 63.100 0.063 0.000 0.837 198 P CB 0.317 32.041 31.700 0.041 0.000 0.786 199 A N -0.781 122.086 122.820 0.077 0.000 1.933 199 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 199 A C 2.305 179.895 177.584 0.010 0.000 1.175 199 A CA 1.688 53.742 52.037 0.027 0.000 0.628 199 A CB -1.615 17.393 19.000 0.013 0.000 0.814 199 A HN 0.031 nan 8.150 nan 0.000 0.444 200 V N 0.634 120.579 119.914 0.052 0.000 2.307 200 V HA -0.214 3.906 4.120 -0.001 0.000 0.245 200 V C 2.112 178.224 176.094 0.031 0.000 1.045 200 V CA 2.197 64.517 62.300 0.034 0.000 1.024 200 V CB -0.797 31.076 31.823 0.083 0.000 0.651 200 V HN 0.488 nan 8.190 nan 0.000 0.449 201 D N 0.600 121.029 120.400 0.047 0.000 2.144 201 D HA -0.125 4.515 4.640 -0.001 0.000 0.199 201 D C 2.192 178.493 176.300 0.001 0.000 0.984 201 D CA 1.617 55.634 54.000 0.028 0.000 0.834 201 D CB -0.287 40.529 40.800 0.028 0.000 0.955 201 D HN 0.453 nan 8.370 nan 0.000 0.465 202 A N 0.972 123.784 122.820 -0.013 0.000 1.930 202 A HA 0.018 4.338 4.320 -0.001 0.000 0.217 202 A C 2.314 179.840 177.584 -0.097 0.000 1.175 202 A CA 1.923 53.935 52.037 -0.042 0.000 0.627 202 A CB -0.579 18.397 19.000 -0.039 0.000 0.815 202 A HN 0.229 nan 8.150 nan 0.000 0.443 203 A N -0.458 122.286 122.820 -0.126 0.000 1.902 203 A HA 0.003 4.323 4.320 -0.001 0.000 0.217 203 A C 2.208 179.626 177.584 -0.277 0.000 1.181 203 A CA 1.747 53.614 52.037 -0.283 0.000 0.623 203 A CB -0.929 17.941 19.000 -0.218 0.000 0.818 203 A HN 0.379 nan 8.150 nan 0.000 0.443 204 V N -0.044 119.851 119.914 -0.032 0.000 2.343 204 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 204 V C 3.053 179.188 176.094 0.069 0.000 1.051 204 V CA 1.953 64.317 62.300 0.106 0.000 1.036 204 V CB -1.288 30.583 31.823 0.079 0.000 0.654 204 V HN 0.620 nan 8.190 nan 0.000 0.451 205 A N 0.074 122.897 122.820 0.005 0.000 1.877 205 A HA -0.276 4.043 4.320 -0.001 0.000 0.216 205 A C 2.237 179.827 177.584 0.010 0.000 1.186 205 A CA 2.350 54.395 52.037 0.013 0.000 0.620 205 A CB -0.518 18.480 19.000 -0.004 0.000 0.822 205 A HN 0.461 nan 8.150 nan 0.000 0.443 206 K N -0.438 119.918 120.400 -0.073 0.000 2.057 206 K HA -0.044 4.275 4.320 -0.001 0.000 0.207 206 K C 1.548 178.163 176.600 0.025 0.000 1.049 206 K CA 1.590 57.826 56.287 -0.085 0.000 0.931 206 K CB -0.687 31.682 32.500 -0.217 0.000 0.714 206 K HN 0.524 nan 8.250 nan 0.000 0.440 207 F N 0.961 120.941 119.950 0.050 0.000 2.095 207 F HA -0.195 4.332 4.527 -0.001 0.000 0.298 207 F C 2.138 178.012 175.800 0.122 0.000 1.104 207 F CA 1.275 59.320 58.000 0.075 0.000 1.232 207 F CB -0.070 38.941 39.000 0.018 0.000 0.987 207 F HN 0.175 nan 8.300 nan 0.000 0.475 208 E N -0.007 120.356 120.200 0.272 0.000 2.077 208 E HA -0.260 4.090 4.350 -0.001 0.000 0.193 208 E C 2.080 178.824 176.600 0.240 0.000 0.989 208 E CA 1.241 57.770 56.400 0.215 0.000 0.800 208 E CB -0.256 29.519 29.700 0.124 0.000 0.746 208 E HN 0.542 nan 8.360 nan 0.000 0.452 209 Q N 0.538 120.440 119.800 0.171 0.000 2.050 209 Q HA -0.184 4.156 4.340 -0.001 0.000 0.202 209 Q C 1.743 177.830 176.000 0.145 0.000 0.980 209 Q CA 1.431 57.311 55.803 0.128 0.000 0.840 209 Q CB 0.053 28.835 28.738 0.072 0.000 0.898 209 Q HN 0.231 nan 8.270 nan 0.000 0.424 210 D N -0.451 120.060 120.400 0.185 0.000 2.144 210 D HA -0.166 4.473 4.640 -0.001 0.000 0.200 210 D C 1.299 177.716 176.300 0.195 0.000 0.978 210 D CA 0.618 54.717 54.000 0.164 0.000 0.833 210 D CB -0.322 40.602 40.800 0.206 0.000 0.961 210 D HN 0.379 nan 8.370 nan 0.000 0.470 211 W N 1.566 122.938 121.300 0.121 0.000 2.354 211 W HA -0.169 4.491 4.660 -0.001 0.000 0.315 211 W C 2.104 178.717 176.519 0.156 0.000 1.206 211 W CA 0.944 58.407 57.345 0.198 0.000 1.290 211 W CB -0.129 29.465 29.460 0.223 0.000 1.152 211 W HN -0.024 nan 8.180 nan 0.000 0.489 212 Q N 0.512 120.513 119.800 0.335 0.000 2.135 212 Q HA -0.137 4.203 4.340 -0.001 0.000 0.204 212 Q C 2.254 178.278 176.000 0.039 0.000 0.981 212 Q CA 2.227 58.143 55.803 0.188 0.000 0.856 212 Q CB -1.028 27.810 28.738 0.167 0.000 0.902 212 Q HN 0.352 nan 8.270 nan 0.000 0.425 213 G N -0.143 108.657 108.800 0.001 0.000 2.408 213 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 213 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 213 G C 1.381 176.164 174.900 -0.195 0.000 1.150 213 G CA 0.978 46.037 45.100 -0.070 0.000 0.776 213 G HN 0.487 nan 8.290 nan 0.000 0.542 214 A N -0.464 122.125 122.820 -0.384 0.000 2.044 214 A HA 0.506 4.826 4.320 -0.001 0.000 0.213 214 A C 1.584 178.611 177.584 -0.927 0.000 1.169 214 A CA 0.412 52.003 52.037 -0.743 0.000 0.724 214 A CB 0.022 18.351 19.000 -1.117 0.000 0.840 214 A HN 0.318 nan 8.150 nan 0.000 0.463 215 F N -1.121 118.671 119.950 -0.264 0.000 2.746 215 F HA 0.377 4.903 4.527 -0.001 0.000 0.320 215 F C 1.570 177.303 175.800 -0.112 0.000 1.097 215 F CA 0.262 58.112 58.000 -0.250 0.000 1.195 215 F CB 0.573 39.295 39.000 -0.462 0.000 1.056 215 F HN 0.257 nan 8.300 nan 0.000 0.562 216 G N 2.097 110.920 108.800 0.038 0.000 2.305 216 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.287 216 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.287 216 G C 0.070 175.035 174.900 0.108 0.000 1.036 216 G CA 0.728 45.862 45.100 0.058 0.000 0.887 216 G HN 0.504 nan 8.290 nan 0.000 0.505 217 R N -1.906 118.699 120.500 0.174 0.000 2.753 217 R HA 0.440 4.780 4.340 -0.001 0.000 0.272 217 R C 0.890 177.418 176.300 0.379 0.000 1.034 217 R CA 0.104 56.335 56.100 0.218 0.000 0.869 217 R CB -0.141 30.278 30.300 0.198 0.000 1.264 217 R HN 0.409 nan 8.270 nan 0.000 0.481 218 T N -1.760 112.977 114.554 0.305 0.000 3.092 218 T HA 0.198 4.547 4.350 -0.001 0.000 0.258 218 T C 0.325 175.111 174.700 0.143 0.000 1.031 218 T CA 0.262 62.544 62.100 0.303 0.000 0.925 218 T CB -0.065 68.894 68.868 0.152 0.000 1.036 218 T HN 0.459 nan 8.240 nan 0.000 0.544 219 S N 0.390 116.208 115.700 0.197 0.000 2.648 219 S HA 0.764 5.234 4.470 -0.001 0.000 0.305 219 S C 0.038 174.747 174.600 0.181 0.000 1.094 219 S CA -1.072 57.163 58.200 0.059 0.000 0.983 219 S CB 1.131 64.361 63.200 0.051 0.000 1.101 219 S HN 0.290 nan 8.310 nan 0.000 0.514 220 I N 0.000 120.582 120.570 0.020 0.000 2.984 220 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 220 I CA 0.000 61.357 61.300 0.095 0.000 1.566 220 I CB 0.000 37.975 38.000 -0.042 0.000 1.214 220 I HN 0.000 nan 8.210 nan 0.000 0.494