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 1o5o_1_C DATA FIRST_RESID 0 DATA SEQUENCE HMKNLVVVDH PLIKHKLTIM RDKNTGPKEF RELLREITLL LAYEATRHLK DATA SEQUENCE CEEVEVETPI TKTIGYRIND KDIVVVPILR AGLVMADGIL ELLPNASVGH DATA SEQUENCE IGIYRDPETL QAVEYYAKLP PLNDDKEVFL LDPMLATGVS SIKAIEILKE DATA SEQUENCE NGAKKITLVA LIAAPEGVEA VEKKYEDVKI YVAALDERLN DHGYIIPGLG DATA SEQUENCE DAGDRLFRTK 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.318 175.328 -0.016 0.000 0.993 0 H CA 0.000 56.040 56.048 -0.013 0.000 1.023 0 H CB 0.000 29.756 29.762 -0.009 0.000 1.292 1 M N 2.136 121.771 119.600 0.057 0.000 2.261 1 M HA 0.176 4.648 4.480 -0.012 0.000 0.349 1 M C 1.546 177.833 176.300 -0.022 0.000 1.305 1 M CA -0.067 55.241 55.300 0.014 0.000 1.240 1 M CB 0.906 33.511 32.600 0.008 0.000 1.394 1 M HN 0.144 nan 8.290 nan 0.000 0.438 2 K N 2.153 122.541 120.400 -0.020 0.000 2.127 2 K HA -0.200 4.113 4.320 -0.012 0.000 0.208 2 K C 0.464 177.031 176.600 -0.056 0.000 1.047 2 K CA 1.626 57.892 56.287 -0.036 0.000 0.927 2 K CB 0.216 32.703 32.500 -0.022 0.000 0.716 2 K HN 0.620 nan 8.250 nan 0.000 0.450 3 N N 0.443 119.109 118.700 -0.057 0.000 2.236 3 N HA 0.031 4.764 4.740 -0.012 0.000 0.196 3 N C -0.440 174.992 175.510 -0.130 0.000 1.114 3 N CA -0.071 52.930 53.050 -0.082 0.000 0.859 3 N CB 0.314 38.769 38.487 -0.054 0.000 0.982 3 N HN 0.086 nan 8.380 nan 0.000 0.493 4 L N 1.289 122.442 121.223 -0.116 0.000 2.276 4 L HA 0.377 4.710 4.340 -0.012 0.000 0.286 4 L C -0.695 176.063 176.870 -0.187 0.000 1.061 4 L CA -0.470 54.288 54.840 -0.136 0.000 0.807 4 L CB 1.327 43.345 42.059 -0.069 0.000 1.177 4 L HN -0.251 nan 8.230 nan 0.000 0.429 5 V N 6.244 125.982 119.914 -0.295 0.000 2.350 5 V HA 0.325 4.438 4.120 -0.012 0.000 0.285 5 V C -0.316 175.714 176.094 -0.108 0.000 1.014 5 V CA -0.748 61.394 62.300 -0.263 0.000 0.831 5 V CB 1.584 33.087 31.823 -0.534 0.000 1.000 5 V HN 0.485 nan 8.190 nan 0.000 0.433 6 V N 6.155 126.050 119.914 -0.032 0.000 2.372 6 V HA 0.203 4.316 4.120 -0.012 0.000 0.261 6 V C 0.363 176.494 176.094 0.062 0.000 1.055 6 V CA -0.408 61.906 62.300 0.022 0.000 0.930 6 V CB 1.330 33.165 31.823 0.019 0.000 1.031 6 V HN 0.607 nan 8.190 nan 0.000 0.479 7 V N 4.456 124.433 119.914 0.105 0.000 2.479 7 V HA 0.112 4.225 4.120 -0.012 0.000 0.281 7 V C 0.324 176.488 176.094 0.117 0.000 1.031 7 V CA 0.011 62.395 62.300 0.139 0.000 1.038 7 V CB 1.247 33.173 31.823 0.172 0.000 0.981 7 V HN 0.912 nan 8.190 nan 0.000 0.478 8 D N 4.432 124.901 120.400 0.115 0.000 2.443 8 D HA 0.271 4.904 4.640 -0.012 0.000 0.221 8 D C -0.581 175.792 176.300 0.121 0.000 1.097 8 D CA -0.018 54.036 54.000 0.091 0.000 0.865 8 D CB 0.140 40.972 40.800 0.054 0.000 1.034 8 D HN 0.623 nan 8.370 nan 0.000 0.511 9 H N 4.528 123.609 119.070 0.018 0.000 2.947 9 H HA 0.233 4.788 4.556 -0.001 0.000 0.354 9 H C -2.201 173.131 175.328 0.006 0.000 1.085 9 H CA -1.496 54.552 56.048 0.001 0.000 1.253 9 H CB 2.693 32.448 29.762 -0.011 0.000 1.757 9 H HN 0.169 nan 8.280 nan 0.000 0.523 10 P HA -0.096 nan 4.420 nan 0.000 0.218 10 P C 1.561 178.944 177.300 0.138 0.000 1.149 10 P CA 0.620 63.717 63.100 -0.005 0.000 0.817 10 P CB 0.796 32.431 31.700 -0.108 0.000 0.785 11 L N -0.982 120.435 121.223 0.324 0.000 2.109 11 L HA -0.081 4.251 4.340 -0.012 0.000 0.207 11 L C 2.772 179.751 176.870 0.181 0.000 1.086 11 L CA 1.035 56.017 54.840 0.236 0.000 0.760 11 L CB -0.593 41.574 42.059 0.179 0.000 0.910 11 L HN -0.125 nan 8.230 nan 0.000 0.437 12 I N -0.121 120.552 120.570 0.173 0.000 2.226 12 I HA -0.301 3.861 4.170 -0.012 0.000 0.245 12 I C 2.493 178.660 176.117 0.084 0.000 1.100 12 I CA 1.368 62.720 61.300 0.086 0.000 1.374 12 I CB -0.252 37.792 38.000 0.074 0.000 1.057 12 I HN 0.238 nan 8.210 nan 0.000 0.413 13 K N -0.296 120.168 120.400 0.106 0.000 2.057 13 K HA -0.252 4.061 4.320 -0.012 0.000 0.207 13 K C 2.133 178.780 176.600 0.077 0.000 1.049 13 K CA 1.696 58.029 56.287 0.077 0.000 0.931 13 K CB -0.494 32.050 32.500 0.073 0.000 0.714 13 K HN 0.343 nan 8.250 nan 0.000 0.440 14 H N 1.748 120.832 119.070 0.024 0.000 2.267 14 H HA -0.092 4.457 4.556 -0.012 0.000 0.297 14 H C 1.775 177.106 175.328 0.005 0.000 1.080 14 H CA 2.045 58.102 56.048 0.015 0.000 1.278 14 H CB 0.175 29.947 29.762 0.018 0.000 1.365 14 H HN 0.031 nan 8.280 nan 0.000 0.489 15 K N -0.507 119.911 120.400 0.029 0.000 2.057 15 K HA -0.098 4.214 4.320 -0.012 0.000 0.206 15 K C 2.201 178.745 176.600 -0.094 0.000 1.050 15 K CA 1.155 57.413 56.287 -0.049 0.000 0.935 15 K CB -0.191 32.314 32.500 0.010 0.000 0.715 15 K HN 0.183 nan 8.250 nan 0.000 0.439 16 L N 1.396 122.585 121.223 -0.056 0.000 2.046 16 L HA -0.162 4.171 4.340 -0.012 0.000 0.208 16 L C 1.968 178.804 176.870 -0.057 0.000 1.077 16 L CA 1.914 56.718 54.840 -0.059 0.000 0.747 16 L CB -0.752 41.294 42.059 -0.021 0.000 0.896 16 L HN 0.123 nan 8.230 nan 0.000 0.432 17 T N 0.007 114.524 114.554 -0.062 0.000 2.699 17 T HA -0.210 4.132 4.350 -0.012 0.000 0.268 17 T C 1.938 176.593 174.700 -0.075 0.000 1.036 17 T CA 2.145 64.208 62.100 -0.062 0.000 1.147 17 T CB -0.416 68.408 68.868 -0.075 0.000 0.862 17 T HN 0.354 nan 8.240 nan 0.000 0.446 18 I N 0.695 121.186 120.570 -0.131 0.000 2.226 18 I HA -0.164 3.998 4.170 -0.012 0.000 0.245 18 I C 2.544 178.655 176.117 -0.009 0.000 1.100 18 I CA 1.255 62.501 61.300 -0.092 0.000 1.374 18 I CB -0.446 37.474 38.000 -0.133 0.000 1.057 18 I HN 0.240 nan 8.210 nan 0.000 0.413 19 M N -0.021 119.555 119.600 -0.040 0.000 2.108 19 M HA -0.200 4.273 4.480 -0.012 0.000 0.261 19 M C 2.476 178.883 176.300 0.180 0.000 1.066 19 M CA 1.803 57.109 55.300 0.009 0.000 1.107 19 M CB -0.545 31.886 32.600 -0.282 0.000 1.356 19 M HN 0.140 nan 8.290 nan 0.000 0.406 20 R N 0.238 120.788 120.500 0.083 0.000 2.096 20 R HA -0.086 4.246 4.340 -0.012 0.000 0.235 20 R C 0.662 177.011 176.300 0.083 0.000 1.127 20 R CA 0.575 56.733 56.100 0.096 0.000 0.968 20 R CB -0.619 29.711 30.300 0.049 0.000 0.861 20 R HN 0.289 nan 8.270 nan 0.000 0.440 21 D N 2.130 122.563 120.400 0.055 0.000 2.502 21 D HA -0.102 4.530 4.640 -0.012 0.000 0.249 21 D C 0.996 177.320 176.300 0.040 0.000 1.188 21 D CA 0.396 54.416 54.000 0.034 0.000 0.890 21 D CB 0.750 41.560 40.800 0.017 0.000 1.140 21 D HN 0.197 nan 8.370 nan 0.000 0.505 22 K N 3.478 123.886 120.400 0.014 0.000 2.360 22 K HA -0.177 4.136 4.320 -0.012 0.000 0.201 22 K C 0.418 177.006 176.600 -0.021 0.000 1.046 22 K CA 0.797 57.077 56.287 -0.011 0.000 0.945 22 K CB 0.019 32.503 32.500 -0.025 0.000 0.750 22 K HN 0.210 nan 8.250 nan 0.000 0.464 23 N N 0.984 119.680 118.700 -0.006 0.000 2.467 23 N HA -0.020 4.713 4.740 -0.012 0.000 0.184 23 N C -0.283 175.227 175.510 0.001 0.000 1.106 23 N CA 0.511 53.556 53.050 -0.009 0.000 0.892 23 N CB 0.160 38.645 38.487 -0.004 0.000 0.969 23 N HN 0.142 nan 8.380 nan 0.000 0.454 24 T N 0.947 115.515 114.554 0.023 0.000 2.769 24 T HA 0.317 4.660 4.350 -0.012 0.000 0.293 24 T C 0.996 175.715 174.700 0.031 0.000 0.931 24 T CA -0.368 61.766 62.100 0.057 0.000 1.139 24 T CB 0.902 69.849 68.868 0.131 0.000 0.881 24 T HN 0.129 nan 8.240 nan 0.000 0.532 25 G N 4.017 112.830 108.800 0.022 0.000 2.616 25 G HA2 0.341 4.294 3.960 -0.012 0.000 0.268 25 G HA3 0.341 4.294 3.960 -0.012 0.000 0.268 25 G C -1.475 173.432 174.900 0.012 0.000 1.213 25 G CA -1.430 43.664 45.100 -0.010 0.000 0.926 25 G HN 0.364 nan 8.290 nan 0.000 0.523 26 P HA -0.063 nan 4.420 nan 0.000 0.216 26 P C 1.716 179.053 177.300 0.061 0.000 1.153 26 P CA 1.225 64.320 63.100 -0.009 0.000 0.848 26 P CB 0.162 31.843 31.700 -0.032 0.000 0.787 27 K N 0.578 121.008 120.400 0.050 0.000 1.991 27 K HA -0.246 4.066 4.320 -0.012 0.000 0.212 27 K C 2.255 178.894 176.600 0.065 0.000 1.049 27 K CA 1.981 58.299 56.287 0.053 0.000 0.932 27 K CB -0.437 32.086 32.500 0.039 0.000 0.717 27 K HN 0.017 nan 8.250 nan 0.000 0.441 28 E N -0.537 119.706 120.200 0.071 0.000 2.106 28 E HA -0.208 4.135 4.350 -0.012 0.000 0.192 28 E C 1.929 178.585 176.600 0.093 0.000 0.984 28 E CA 1.024 57.465 56.400 0.068 0.000 0.806 28 E CB -0.240 29.495 29.700 0.059 0.000 0.750 28 E HN 0.387 nan 8.360 nan 0.000 0.458 29 F N 1.526 121.451 119.950 -0.042 0.000 2.095 29 F HA -0.161 4.360 4.527 -0.010 0.000 0.298 29 F C 2.424 178.185 175.800 -0.065 0.000 1.104 29 F CA 1.730 59.696 58.000 -0.056 0.000 1.232 29 F CB -0.035 38.920 39.000 -0.075 0.000 0.987 29 F HN -0.081 nan 8.300 nan 0.000 0.475 30 R N 0.146 120.717 120.500 0.119 0.000 2.073 30 R HA -0.172 4.160 4.340 -0.012 0.000 0.234 30 R C 2.143 178.427 176.300 -0.026 0.000 1.134 30 R CA 1.956 58.064 56.100 0.013 0.000 0.952 30 R CB -0.458 29.862 30.300 0.033 0.000 0.850 30 R HN 0.427 nan 8.270 nan 0.000 0.433 31 E N 0.553 120.749 120.200 -0.007 0.000 2.051 31 E HA -0.196 4.146 4.350 -0.012 0.000 0.192 31 E C 2.087 178.658 176.600 -0.048 0.000 0.991 31 E CA 1.163 57.554 56.400 -0.015 0.000 0.799 31 E CB -0.163 29.538 29.700 0.002 0.000 0.748 31 E HN 0.286 nan 8.360 nan 0.000 0.449 32 L N 0.527 121.701 121.223 -0.081 0.000 2.083 32 L HA -0.169 4.164 4.340 -0.012 0.000 0.209 32 L C 2.524 179.300 176.870 -0.157 0.000 1.083 32 L CA 0.358 55.129 54.840 -0.116 0.000 0.752 32 L CB -0.338 41.630 42.059 -0.152 0.000 0.899 32 L HN 0.173 nan 8.230 nan 0.000 0.433 33 L N 0.078 121.169 121.223 -0.219 0.000 2.056 33 L HA -0.184 4.149 4.340 -0.012 0.000 0.207 33 L C 2.726 179.535 176.870 -0.102 0.000 1.078 33 L CA 1.659 56.379 54.840 -0.201 0.000 0.749 33 L CB -0.713 41.201 42.059 -0.242 0.000 0.901 33 L HN 0.142 nan 8.230 nan 0.000 0.433 34 R N -0.262 120.196 120.500 -0.070 0.000 2.073 34 R HA -0.188 4.145 4.340 -0.012 0.000 0.234 34 R C 2.116 178.390 176.300 -0.043 0.000 1.134 34 R CA 1.952 58.029 56.100 -0.039 0.000 0.952 34 R CB -0.206 30.082 30.300 -0.019 0.000 0.850 34 R HN 0.529 nan 8.270 nan 0.000 0.433 35 E N 0.142 120.313 120.200 -0.047 0.000 2.110 35 E HA -0.163 4.180 4.350 -0.012 0.000 0.193 35 E C 2.049 178.617 176.600 -0.053 0.000 0.988 35 E CA 1.445 57.819 56.400 -0.044 0.000 0.804 35 E CB -0.074 29.606 29.700 -0.033 0.000 0.745 35 E HN 0.392 nan 8.360 nan 0.000 0.458 36 I N 0.725 121.260 120.570 -0.060 0.000 2.252 36 I HA -0.227 3.936 4.170 -0.012 0.000 0.245 36 I C 2.232 178.321 176.117 -0.047 0.000 1.102 36 I CA 1.050 62.316 61.300 -0.055 0.000 1.385 36 I CB -0.235 37.728 38.000 -0.061 0.000 1.064 36 I HN 0.088 nan 8.210 nan 0.000 0.414 37 T N 1.280 115.807 114.554 -0.045 0.000 2.833 37 T HA -0.138 4.205 4.350 -0.012 0.000 0.269 37 T C 1.938 176.611 174.700 -0.045 0.000 1.054 37 T CA 1.175 63.254 62.100 -0.035 0.000 1.135 37 T CB -0.282 68.568 68.868 -0.030 0.000 0.869 37 T HN 0.246 nan 8.240 nan 0.000 0.466 38 L N 0.136 121.329 121.223 -0.050 0.000 2.083 38 L HA -0.044 4.288 4.340 -0.012 0.000 0.209 38 L C 2.364 179.204 176.870 -0.050 0.000 1.083 38 L CA 1.127 55.935 54.840 -0.053 0.000 0.752 38 L CB -0.445 41.585 42.059 -0.050 0.000 0.899 38 L HN 0.274 nan 8.230 nan 0.000 0.433 39 L N -0.997 120.183 121.223 -0.072 0.000 2.072 39 L HA -0.183 4.150 4.340 -0.012 0.000 0.205 39 L C 2.382 179.233 176.870 -0.031 0.000 1.079 39 L CA 0.885 55.661 54.840 -0.106 0.000 0.752 39 L CB -0.348 41.592 42.059 -0.198 0.000 0.906 39 L HN 0.225 nan 8.230 nan 0.000 0.436 40 L N -0.330 120.885 121.223 -0.015 0.000 2.201 40 L HA -0.166 4.167 4.340 -0.012 0.000 0.212 40 L C 2.851 179.711 176.870 -0.016 0.000 1.105 40 L CA 0.841 55.696 54.840 0.025 0.000 0.775 40 L CB -0.703 41.380 42.059 0.040 0.000 0.913 40 L HN 0.249 nan 8.230 nan 0.000 0.440 41 A N -0.406 122.384 122.820 -0.050 0.000 1.940 41 A HA -0.302 4.011 4.320 -0.012 0.000 0.219 41 A C 2.155 179.671 177.584 -0.114 0.000 1.176 41 A CA 1.580 53.543 52.037 -0.123 0.000 0.631 41 A CB -0.867 18.058 19.000 -0.124 0.000 0.814 41 A HN 0.468 nan 8.150 nan 0.000 0.446 42 Y N 0.718 120.935 120.300 -0.138 0.000 2.053 42 Y HA -0.271 4.273 4.550 -0.010 0.000 0.277 42 Y C 2.465 178.299 175.900 -0.109 0.000 1.159 42 Y CA 2.491 60.525 58.100 -0.111 0.000 1.125 42 Y CB -0.041 38.367 38.460 -0.086 0.000 0.969 42 Y HN 0.343 nan 8.280 nan 0.000 0.492 43 E N -0.147 120.082 120.200 0.048 0.000 2.072 43 E HA -0.109 4.234 4.350 -0.012 0.000 0.190 43 E C 2.371 178.717 176.600 -0.424 0.000 0.982 43 E CA 0.979 57.357 56.400 -0.036 0.000 0.803 43 E CB -0.607 29.204 29.700 0.185 0.000 0.755 43 E HN 0.555 nan 8.360 nan 0.000 0.453 44 A N 1.178 123.627 122.820 -0.618 0.000 2.070 44 A HA -0.114 4.199 4.320 -0.012 0.000 0.220 44 A C 2.220 179.718 177.584 -0.143 0.000 1.159 44 A CA 2.010 53.564 52.037 -0.805 0.000 0.656 44 A CB -0.509 18.254 19.000 -0.395 0.000 0.800 44 A HN 0.328 nan 8.150 nan 0.000 0.453 45 T N -4.555 109.889 114.554 -0.182 0.000 3.054 45 T HA 0.193 4.536 4.350 -0.012 0.000 0.255 45 T C 1.529 176.090 174.700 -0.232 0.000 1.035 45 T CA 0.234 62.237 62.100 -0.162 0.000 0.941 45 T CB -0.120 68.571 68.868 -0.296 0.000 1.026 45 T HN 0.402 nan 8.240 nan 0.000 0.533 46 R N 1.259 121.638 120.500 -0.203 0.000 2.159 46 R HA -0.156 4.177 4.340 -0.012 0.000 0.237 46 R C 2.465 178.706 176.300 -0.098 0.000 1.131 46 R CA 1.774 57.751 56.100 -0.205 0.000 0.982 46 R CB -0.337 29.862 30.300 -0.168 0.000 0.868 46 R HN 0.767 nan 8.270 nan 0.000 0.453 47 H N -0.550 118.489 119.070 -0.052 0.000 2.535 47 H HA 0.061 4.609 4.556 -0.013 0.000 0.273 47 H C 0.479 175.801 175.328 -0.008 0.000 0.983 47 H CA -0.087 55.953 56.048 -0.012 0.000 1.238 47 H CB -0.340 29.436 29.762 0.023 0.000 1.412 47 H HN 0.093 nan 8.280 nan 0.000 0.562 48 L N 1.962 122.844 121.223 -0.568 0.000 2.506 48 L HA 0.005 4.337 4.340 -0.012 0.000 0.281 48 L C 0.861 177.639 176.870 -0.155 0.000 1.228 48 L CA 0.500 55.116 54.840 -0.373 0.000 0.850 48 L CB 0.451 42.342 42.059 -0.279 0.000 1.110 48 L HN 0.133 nan 8.230 nan 0.000 0.496 49 K N 1.717 122.067 120.400 -0.083 0.000 2.183 49 K HA 0.313 4.625 4.320 -0.012 0.000 0.274 49 K C -1.147 175.443 176.600 -0.016 0.000 1.009 49 K CA -0.576 55.692 56.287 -0.032 0.000 0.888 49 K CB 1.240 33.739 32.500 -0.002 0.000 1.078 49 K HN 0.597 nan 8.250 nan 0.000 0.459 50 C N 3.164 122.465 119.300 0.001 0.000 2.350 50 C HA 0.302 4.755 4.460 -0.012 0.000 0.348 50 C C 0.138 175.184 174.990 0.094 0.000 1.260 50 C CA -0.532 58.519 59.018 0.055 0.000 1.966 50 C CB 0.624 28.397 27.740 0.054 0.000 2.380 50 C HN 0.792 nan 8.230 nan 0.000 0.535 51 E N 1.884 122.144 120.200 0.100 0.000 2.179 51 E HA 0.258 4.601 4.350 -0.012 0.000 0.275 51 E C -0.559 176.092 176.600 0.086 0.000 0.945 51 E CA -0.309 56.139 56.400 0.079 0.000 0.792 51 E CB 0.892 30.613 29.700 0.035 0.000 1.125 51 E HN 0.660 nan 8.360 nan 0.000 0.397 52 E N 1.642 121.863 120.200 0.035 0.000 2.373 52 E HA 0.224 4.566 4.350 -0.012 0.000 0.267 52 E C -0.588 175.936 176.600 -0.126 0.000 1.032 52 E CA -0.244 56.075 56.400 -0.136 0.000 0.889 52 E CB 1.270 30.900 29.700 -0.116 0.000 0.984 52 E HN 0.319 nan 8.360 nan 0.000 0.425 53 V N -0.378 119.421 119.914 -0.192 0.000 3.049 53 V HA 0.407 4.519 4.120 -0.012 0.000 0.309 53 V C -0.508 175.504 176.094 -0.138 0.000 1.148 53 V CA -1.151 61.077 62.300 -0.121 0.000 0.990 53 V CB 1.887 33.660 31.823 -0.082 0.000 1.039 53 V HN 0.685 nan 8.190 nan 0.000 0.430 54 E N 1.141 121.286 120.200 -0.091 0.000 2.354 54 E HA 0.590 4.933 4.350 -0.012 0.000 0.269 54 E C -0.655 175.904 176.600 -0.068 0.000 1.036 54 E CA -0.452 55.900 56.400 -0.080 0.000 0.876 54 E CB 1.621 31.288 29.700 -0.055 0.000 1.009 54 E HN 1.071 nan 8.360 nan 0.000 0.416 55 V N 0.872 120.747 119.914 -0.064 0.000 2.789 55 V HA 0.474 4.587 4.120 -0.012 0.000 0.311 55 V C -0.667 175.407 176.094 -0.033 0.000 1.073 55 V CA -1.004 61.270 62.300 -0.044 0.000 0.921 55 V CB 1.729 33.528 31.823 -0.041 0.000 1.009 55 V HN 0.766 nan 8.190 nan 0.000 0.426 56 E N 2.755 122.941 120.200 -0.024 0.000 2.109 56 E HA 0.505 4.848 4.350 -0.012 0.000 0.278 56 E C 0.199 176.791 176.600 -0.013 0.000 0.954 56 E CA -0.337 56.053 56.400 -0.018 0.000 0.779 56 E CB 1.339 31.029 29.700 -0.015 0.000 1.093 56 E HN 1.079 nan 8.360 nan 0.000 0.401 57 T N 1.371 115.919 114.554 -0.011 0.000 2.788 57 T HA 0.286 4.629 4.350 -0.012 0.000 0.280 57 T C -1.638 173.058 174.700 -0.006 0.000 0.984 57 T CA -1.439 60.657 62.100 -0.007 0.000 0.972 57 T CB 1.034 69.899 68.868 -0.004 0.000 1.039 57 T HN 0.250 nan 8.240 nan 0.000 0.530 58 P HA 0.104 nan 4.420 nan 0.000 0.222 58 P C 1.247 178.545 177.300 -0.003 0.000 1.147 58 P CA 0.785 63.883 63.100 -0.003 0.000 0.790 58 P CB -0.026 31.673 31.700 -0.002 0.000 0.780 59 I N -2.894 117.675 120.570 -0.003 0.000 2.556 59 I HA 0.028 4.190 4.170 -0.012 0.000 0.251 59 I C 1.081 177.196 176.117 -0.004 0.000 1.105 59 I CA 0.933 62.231 61.300 -0.002 0.000 1.436 59 I CB 0.217 38.216 38.000 -0.001 0.000 1.139 59 I HN -0.031 nan 8.210 nan 0.000 0.438 60 T N -0.771 113.780 114.554 -0.005 0.000 2.749 60 T HA 0.239 4.582 4.350 -0.012 0.000 0.310 60 T C -1.309 173.385 174.700 -0.011 0.000 1.496 60 T CA -0.767 61.328 62.100 -0.007 0.000 1.006 60 T CB 1.298 70.162 68.868 -0.006 0.000 1.457 60 T HN -0.099 nan 8.240 nan 0.000 0.497 61 K N 1.477 121.868 120.400 -0.014 0.000 2.326 61 K HA 0.577 4.890 4.320 -0.012 0.000 0.275 61 K C -0.269 176.317 176.600 -0.023 0.000 1.018 61 K CA -0.025 56.250 56.287 -0.020 0.000 0.962 61 K CB 1.128 33.616 32.500 -0.021 0.000 0.953 61 K HN 0.586 nan 8.250 nan 0.000 0.475 62 T N 1.723 116.257 114.554 -0.033 0.000 2.711 62 T HA 0.449 4.792 4.350 -0.012 0.000 0.302 62 T C -1.693 172.963 174.700 -0.073 0.000 1.373 62 T CA -0.734 61.341 62.100 -0.041 0.000 1.000 62 T CB 0.673 69.524 68.868 -0.028 0.000 1.483 62 T HN 0.219 nan 8.240 nan 0.000 0.499 63 I N 2.179 122.690 120.570 -0.099 0.000 2.336 63 I HA 0.653 4.816 4.170 -0.012 0.000 0.292 63 I C 0.854 176.792 176.117 -0.300 0.000 0.991 63 I CA 0.168 61.358 61.300 -0.182 0.000 1.227 63 I CB 1.042 38.944 38.000 -0.163 0.000 1.366 63 I HN 0.758 nan 8.210 nan 0.000 0.466 64 G N 4.844 113.412 108.800 -0.388 0.000 3.209 64 G HA2 0.656 4.608 3.960 -0.012 0.000 0.236 64 G HA3 0.656 4.608 3.960 -0.012 0.000 0.236 64 G C -1.622 172.745 174.900 -0.888 0.000 1.329 64 G CA -0.291 44.508 45.100 -0.503 0.000 1.015 64 G HN 0.309 nan 8.290 nan 0.000 0.571 65 Y N -1.338 118.955 120.300 -0.012 0.000 2.581 65 Y HA 0.784 5.328 4.550 -0.010 0.000 0.345 65 Y C 0.213 176.102 175.900 -0.018 0.000 1.036 65 Y CA -0.967 57.124 58.100 -0.016 0.000 1.042 65 Y CB 2.592 41.041 38.460 -0.019 0.000 1.289 65 Y HN 0.630 nan 8.280 nan 0.000 0.471 66 R N 1.802 122.387 120.500 0.142 0.000 2.566 66 R HA 0.660 4.992 4.340 -0.012 0.000 0.271 66 R C -2.257 174.073 176.300 0.051 0.000 1.071 66 R CA -0.464 55.675 56.100 0.065 0.000 0.915 66 R CB 1.627 31.941 30.300 0.024 0.000 1.228 66 R HN 0.834 nan 8.270 nan 0.000 0.449 67 I N 2.611 123.195 120.570 0.024 0.000 2.577 67 I HA 0.258 4.421 4.170 -0.012 0.000 0.305 67 I C -0.009 176.110 176.117 0.004 0.000 0.986 67 I CA -1.075 60.229 61.300 0.005 0.000 1.189 67 I CB 1.860 39.850 38.000 -0.017 0.000 1.355 67 I HN 0.542 nan 8.210 nan 0.000 0.476 68 N N 4.679 123.381 118.700 0.004 0.000 2.402 68 N HA 0.005 4.738 4.740 -0.012 0.000 0.259 68 N C -0.151 175.363 175.510 0.006 0.000 1.167 68 N CA -0.134 52.919 53.050 0.005 0.000 0.949 68 N CB 1.265 39.757 38.487 0.007 0.000 1.212 68 N HN 0.589 nan 8.380 nan 0.000 0.493 69 D N 2.312 122.714 120.400 0.003 0.000 2.162 69 D HA -0.081 4.552 4.640 -0.012 0.000 0.205 69 D C 1.787 178.091 176.300 0.006 0.000 0.964 69 D CA 1.044 55.045 54.000 0.001 0.000 0.847 69 D CB 0.420 41.218 40.800 -0.003 0.000 0.988 69 D HN 0.586 nan 8.370 nan 0.000 0.480 70 K N 0.212 120.616 120.400 0.007 0.000 2.217 70 K HA -0.066 4.247 4.320 -0.012 0.000 0.202 70 K C 0.892 177.500 176.600 0.014 0.000 1.051 70 K CA 0.973 57.266 56.287 0.009 0.000 0.952 70 K CB 0.035 32.539 32.500 0.007 0.000 0.736 70 K HN -0.136 nan 8.250 nan 0.000 0.453 71 D N 1.162 121.571 120.400 0.015 0.000 2.378 71 D HA 0.074 4.707 4.640 -0.012 0.000 0.227 71 D C 0.324 176.646 176.300 0.037 0.000 1.012 71 D CA 0.519 54.530 54.000 0.019 0.000 0.905 71 D CB -0.044 40.764 40.800 0.014 0.000 0.895 71 D HN 0.296 nan 8.370 nan 0.000 0.532 72 I N 0.752 121.353 120.570 0.052 0.000 2.428 72 I HA 0.111 4.273 4.170 -0.012 0.000 0.289 72 I C -0.150 176.020 176.117 0.088 0.000 1.019 72 I CA -0.508 60.853 61.300 0.103 0.000 1.351 72 I CB 1.712 39.778 38.000 0.109 0.000 1.412 72 I HN -0.373 nan 8.210 nan 0.000 0.513 73 V N 7.093 127.079 119.914 0.122 0.000 2.487 73 V HA 0.374 4.487 4.120 -0.012 0.000 0.298 73 V C -0.181 175.991 176.094 0.129 0.000 1.028 73 V CA -0.706 61.640 62.300 0.078 0.000 0.860 73 V CB 1.968 33.808 31.823 0.028 0.000 0.991 73 V HN 0.370 nan 8.190 nan 0.000 0.427 74 V N 5.415 125.368 119.914 0.066 0.000 2.417 74 V HA 0.517 4.629 4.120 -0.012 0.000 0.291 74 V C -0.347 175.736 176.094 -0.018 0.000 1.024 74 V CA -0.461 61.874 62.300 0.058 0.000 0.861 74 V CB 1.960 33.787 31.823 0.007 0.000 0.985 74 V HN 0.632 nan 8.190 nan 0.000 0.436 75 V N 7.592 127.506 119.914 -0.000 0.000 2.385 75 V HA 0.344 4.457 4.120 -0.012 0.000 0.277 75 V C -2.300 173.784 176.094 -0.016 0.000 1.012 75 V CA -1.601 60.669 62.300 -0.049 0.000 0.832 75 V CB 1.815 33.620 31.823 -0.030 0.000 1.028 75 V HN 0.713 nan 8.190 nan 0.000 0.436 76 P HA 0.259 nan 4.420 nan 0.000 0.271 76 P C -0.364 176.979 177.300 0.072 0.000 1.216 76 P CA 0.019 63.146 63.100 0.045 0.000 0.776 76 P CB 1.325 33.076 31.700 0.085 0.000 0.881 77 I N 3.327 123.950 120.570 0.088 0.000 2.352 77 I HA 0.165 4.327 4.170 -0.012 0.000 0.290 77 I C 0.982 177.189 176.117 0.151 0.000 1.036 77 I CA -0.738 60.621 61.300 0.098 0.000 1.336 77 I CB 0.315 38.363 38.000 0.081 0.000 1.407 77 I HN 0.111 nan 8.210 nan 0.000 0.497 78 L N 6.593 127.919 121.223 0.172 0.000 2.461 78 L HA 0.229 4.561 4.340 -0.012 0.000 0.272 78 L C 1.369 178.400 176.870 0.269 0.000 1.197 78 L CA -0.174 54.802 54.840 0.227 0.000 0.836 78 L CB 0.365 42.571 42.059 0.246 0.000 1.105 78 L HN 0.675 nan 8.230 nan 0.000 0.477 79 R N 1.590 122.255 120.500 0.276 0.000 2.112 79 R HA 0.046 4.378 4.340 -0.012 0.000 0.216 79 R C 2.119 178.651 176.300 0.386 0.000 1.080 79 R CA 1.024 57.286 56.100 0.271 0.000 0.996 79 R CB -0.112 30.323 30.300 0.227 0.000 0.902 79 R HN 0.850 nan 8.270 nan 0.000 0.449 80 A N 0.841 123.876 122.820 0.358 0.000 1.969 80 A HA -0.035 4.278 4.320 -0.012 0.000 0.218 80 A C 2.287 180.000 177.584 0.215 0.000 1.169 80 A CA 1.501 53.715 52.037 0.296 0.000 0.635 80 A CB -1.000 18.125 19.000 0.209 0.000 0.810 80 A HN 0.432 nan 8.150 nan 0.000 0.445 81 G N 0.130 109.043 108.800 0.189 0.000 2.485 81 G HA2 -0.217 3.736 3.960 -0.012 0.000 0.221 81 G HA3 -0.217 3.736 3.960 -0.012 0.000 0.221 81 G C 1.468 176.459 174.900 0.151 0.000 1.115 81 G CA 1.068 46.255 45.100 0.145 0.000 0.751 81 G HN 0.468 nan 8.290 nan 0.000 0.567 82 L N 0.077 121.425 121.223 0.207 0.000 2.043 82 L HA -0.150 4.183 4.340 -0.012 0.000 0.212 82 L C 2.963 179.937 176.870 0.173 0.000 1.075 82 L CA 0.806 55.770 54.840 0.208 0.000 0.752 82 L CB -0.570 41.640 42.059 0.252 0.000 0.891 82 L HN 0.120 nan 8.230 nan 0.000 0.432 83 V N -0.671 119.351 119.914 0.181 0.000 2.427 83 V HA -0.281 3.832 4.120 -0.012 0.000 0.248 83 V C 2.447 178.578 176.094 0.061 0.000 1.051 83 V CA 1.694 64.062 62.300 0.113 0.000 1.048 83 V CB -0.376 31.488 31.823 0.068 0.000 0.666 83 V HN 0.392 nan 8.190 nan 0.000 0.456 84 M N -0.165 119.469 119.600 0.058 0.000 2.117 84 M HA -0.149 4.323 4.480 -0.012 0.000 0.262 84 M C 2.393 178.709 176.300 0.026 0.000 1.065 84 M CA 2.071 57.390 55.300 0.032 0.000 1.114 84 M CB -0.551 32.074 32.600 0.041 0.000 1.361 84 M HN 0.412 nan 8.290 nan 0.000 0.408 85 A N 0.397 123.244 122.820 0.045 0.000 1.902 85 A HA -0.187 4.125 4.320 -0.012 0.000 0.217 85 A C 1.696 179.293 177.584 0.021 0.000 1.181 85 A CA 1.896 53.950 52.037 0.028 0.000 0.623 85 A CB -0.718 18.304 19.000 0.037 0.000 0.818 85 A HN 0.385 nan 8.150 nan 0.000 0.443 86 D N -0.150 120.275 120.400 0.041 0.000 2.133 86 D HA -0.126 4.506 4.640 -0.012 0.000 0.195 86 D C 2.065 178.370 176.300 0.008 0.000 0.997 86 D CA 1.615 55.635 54.000 0.034 0.000 0.840 86 D CB -0.737 40.095 40.800 0.053 0.000 0.947 86 D HN 0.440 nan 8.370 nan 0.000 0.452 87 G N 0.849 109.649 108.800 -0.000 0.000 2.433 87 G HA2 -0.239 3.714 3.960 -0.012 0.000 0.216 87 G HA3 -0.239 3.714 3.960 -0.012 0.000 0.216 87 G C 1.744 176.619 174.900 -0.042 0.000 1.186 87 G CA 0.494 45.582 45.100 -0.021 0.000 0.779 87 G HN 0.285 nan 8.290 nan 0.000 0.543 88 I N 0.452 120.990 120.570 -0.054 0.000 2.361 88 I HA -0.035 4.128 4.170 -0.012 0.000 0.251 88 I C 2.486 178.545 176.117 -0.097 0.000 1.133 88 I CA 0.789 62.028 61.300 -0.101 0.000 1.413 88 I CB 0.010 37.931 38.000 -0.132 0.000 1.073 88 I HN 0.112 nan 8.210 nan 0.000 0.424 89 L N -0.042 121.146 121.223 -0.059 0.000 2.362 89 L HA -0.179 4.154 4.340 -0.012 0.000 0.219 89 L C 2.232 179.079 176.870 -0.039 0.000 1.134 89 L CA 0.984 55.797 54.840 -0.045 0.000 0.807 89 L CB -0.541 41.508 42.059 -0.016 0.000 0.927 89 L HN 0.287 nan 8.230 nan 0.000 0.447 90 E N -0.108 120.070 120.200 -0.037 0.000 2.150 90 E HA -0.176 4.166 4.350 -0.012 0.000 0.193 90 E C 2.138 178.712 176.600 -0.043 0.000 0.985 90 E CA 0.939 57.319 56.400 -0.032 0.000 0.814 90 E CB 0.114 29.798 29.700 -0.027 0.000 0.752 90 E HN 0.508 nan 8.360 nan 0.000 0.466 91 L N -0.368 120.815 121.223 -0.066 0.000 2.357 91 L HA 0.096 4.429 4.340 -0.012 0.000 0.211 91 L C 0.893 177.707 176.870 -0.094 0.000 1.075 91 L CA 0.299 55.091 54.840 -0.080 0.000 0.830 91 L CB 0.386 42.381 42.059 -0.105 0.000 0.996 91 L HN 0.043 nan 8.230 nan 0.000 0.467 92 L N 1.364 122.525 121.223 -0.105 0.000 2.892 92 L HA 0.224 4.556 4.340 -0.012 0.000 0.251 92 L C -1.481 175.353 176.870 -0.060 0.000 1.339 92 L CA -0.931 53.849 54.840 -0.100 0.000 0.900 92 L CB 0.579 42.544 42.059 -0.158 0.000 1.246 92 L HN -0.107 nan 8.230 nan 0.000 0.524 93 P HA -0.119 nan 4.420 nan 0.000 0.222 93 P C 0.569 177.861 177.300 -0.014 0.000 1.147 93 P CA 1.140 64.226 63.100 -0.023 0.000 0.790 93 P CB 0.281 31.970 31.700 -0.018 0.000 0.780 94 N N -0.358 118.333 118.700 -0.016 0.000 2.268 94 N HA 0.154 4.887 4.740 -0.012 0.000 0.204 94 N C 0.539 176.047 175.510 -0.003 0.000 1.124 94 N CA -0.052 52.994 53.050 -0.007 0.000 0.838 94 N CB 0.388 38.871 38.487 -0.007 0.000 0.994 94 N HN 0.109 nan 8.380 nan 0.000 0.489 95 A N 0.542 123.358 122.820 -0.007 0.000 2.351 95 A HA 0.389 4.702 4.320 -0.012 0.000 0.257 95 A C 0.641 178.230 177.584 0.008 0.000 1.087 95 A CA -0.127 51.912 52.037 0.003 0.000 0.798 95 A CB 0.497 19.496 19.000 -0.002 0.000 1.033 95 A HN 0.126 nan 8.150 nan 0.000 0.488 96 S N -0.546 115.162 115.700 0.013 0.000 2.603 96 S HA 0.467 4.930 4.470 -0.012 0.000 0.268 96 S C -0.204 174.396 174.600 -0.001 0.000 1.317 96 S CA -0.425 57.782 58.200 0.011 0.000 1.012 96 S CB 0.990 64.197 63.200 0.012 0.000 0.926 96 S HN 0.618 nan 8.310 nan 0.000 0.539 97 V N 1.501 121.409 119.914 -0.010 0.000 2.531 97 V HA 0.697 4.810 4.120 -0.012 0.000 0.301 97 V C 0.558 176.591 176.094 -0.102 0.000 1.034 97 V CA -0.681 61.575 62.300 -0.074 0.000 0.865 97 V CB 1.509 33.287 31.823 -0.075 0.000 0.995 97 V HN 0.961 nan 8.190 nan 0.000 0.424 98 G N 2.041 110.743 108.800 -0.162 0.000 2.509 98 G HA2 0.740 4.692 3.960 -0.012 0.000 0.328 98 G HA3 0.740 4.692 3.960 -0.012 0.000 0.328 98 G C -1.412 173.297 174.900 -0.317 0.000 1.194 98 G CA -0.518 44.512 45.100 -0.117 0.000 0.967 98 G HN 0.750 nan 8.290 nan 0.000 0.488 99 H N -1.119 118.008 119.070 0.094 0.000 2.679 99 H HA 0.527 5.076 4.556 -0.012 0.000 0.360 99 H C -0.595 174.805 175.328 0.119 0.000 1.105 99 H CA -0.465 55.671 56.048 0.145 0.000 1.196 99 H CB 2.281 32.197 29.762 0.256 0.000 1.636 99 H HN 0.282 nan 8.280 nan 0.000 0.531 100 I N 2.155 122.827 120.570 0.170 0.000 2.439 100 I HA 0.338 4.501 4.170 -0.012 0.000 0.285 100 I C 0.239 176.347 176.117 -0.015 0.000 1.021 100 I CA -0.679 60.650 61.300 0.048 0.000 1.091 100 I CB 1.929 39.920 38.000 -0.014 0.000 1.242 100 I HN 0.766 nan 8.210 nan 0.000 0.439 101 G N 7.860 116.538 108.800 -0.204 0.000 2.393 101 G HA2 0.680 4.633 3.960 -0.012 0.000 0.311 101 G HA3 0.680 4.633 3.960 -0.012 0.000 0.311 101 G C -0.611 173.757 174.900 -0.888 0.000 1.067 101 G CA -0.139 44.472 45.100 -0.815 0.000 1.000 101 G HN 0.491 nan 8.290 nan 0.000 0.422 102 I N 2.092 122.507 120.570 -0.258 0.000 2.619 102 I HA 0.392 4.555 4.170 -0.012 0.000 0.292 102 I C -0.764 175.522 176.117 0.282 0.000 1.100 102 I CA -1.223 60.057 61.300 -0.033 0.000 1.043 102 I CB 2.395 40.368 38.000 -0.045 0.000 1.239 102 I HN 0.649 nan 8.210 nan 0.000 0.420 103 Y N 3.229 123.703 120.300 0.290 0.000 2.562 103 Y HA 0.711 5.253 4.550 -0.012 0.000 0.343 103 Y C -0.539 175.433 175.900 0.120 0.000 1.025 103 Y CA -1.387 56.832 58.100 0.198 0.000 1.082 103 Y CB 0.963 39.532 38.460 0.182 0.000 1.264 103 Y HN 0.433 nan 8.280 nan 0.000 0.478 104 R N 2.374 123.027 120.500 0.254 0.000 2.229 104 R HA 0.115 4.448 4.340 -0.012 0.000 0.328 104 R C -0.746 175.706 176.300 0.253 0.000 1.009 104 R CA -0.553 55.633 56.100 0.144 0.000 0.864 104 R CB 0.508 30.851 30.300 0.071 0.000 1.085 104 R HN 0.940 nan 8.270 nan 0.000 0.453 105 D N 6.241 126.766 120.400 0.209 0.000 2.451 105 D HA -0.010 4.623 4.640 -0.012 0.000 0.254 105 D C -1.600 174.786 176.300 0.143 0.000 1.204 105 D CA -1.393 52.741 54.000 0.224 0.000 0.896 105 D CB 1.511 42.405 40.800 0.157 0.000 1.136 105 D HN 0.365 nan 8.370 nan 0.000 0.499 106 P HA -0.137 nan 4.420 nan 0.000 0.216 106 P C 0.849 178.230 177.300 0.135 0.000 1.150 106 P CA 1.235 64.413 63.100 0.130 0.000 0.837 106 P CB 0.346 32.126 31.700 0.134 0.000 0.786 107 E N -0.761 119.509 120.200 0.117 0.000 2.021 107 E HA -0.095 4.248 4.350 -0.012 0.000 0.189 107 E C 2.020 178.667 176.600 0.077 0.000 0.980 107 E CA 1.870 58.331 56.400 0.103 0.000 0.803 107 E CB -1.010 28.742 29.700 0.085 0.000 0.766 107 E HN 0.318 nan 8.360 nan 0.000 0.449 108 T N -0.722 113.873 114.554 0.069 0.000 3.023 108 T HA 0.037 4.380 4.350 -0.012 0.000 0.266 108 T C 1.361 176.083 174.700 0.037 0.000 1.093 108 T CA 0.179 62.307 62.100 0.047 0.000 1.129 108 T CB -0.214 68.679 68.868 0.042 0.000 0.899 108 T HN 0.209 nan 8.240 nan 0.000 0.491 109 L N -0.258 120.992 121.223 0.045 0.000 4.232 109 L HA -0.167 4.165 4.340 -0.012 0.000 0.415 109 L C -0.230 176.650 176.870 0.016 0.000 1.168 109 L CA 0.230 55.086 54.840 0.027 0.000 0.966 109 L CB -1.540 40.527 42.059 0.013 0.000 2.052 109 L HN 0.486 nan 8.230 nan 0.000 0.887 110 Q N 0.242 120.053 119.800 0.018 0.000 2.214 110 Q HA 0.688 5.021 4.340 -0.012 0.000 0.251 110 Q C 0.360 176.346 176.000 -0.023 0.000 0.936 110 Q CA 0.253 56.056 55.803 -0.001 0.000 0.894 110 Q CB 1.830 30.567 28.738 -0.002 0.000 1.252 110 Q HN 0.284 nan 8.270 nan 0.000 0.448 111 A N 1.661 124.457 122.820 -0.040 0.000 2.409 111 A HA 0.427 4.740 4.320 -0.012 0.000 0.262 111 A C -0.272 177.221 177.584 -0.151 0.000 1.113 111 A CA -0.392 51.597 52.037 -0.080 0.000 0.790 111 A CB 0.334 19.306 19.000 -0.047 0.000 1.046 111 A HN 0.407 nan 8.150 nan 0.000 0.496 112 V N 3.504 123.225 119.914 -0.322 0.000 2.378 112 V HA 0.264 4.377 4.120 -0.012 0.000 0.288 112 V C 0.280 176.204 176.094 -0.283 0.000 1.016 112 V CA -0.590 61.478 62.300 -0.386 0.000 0.840 112 V CB 1.283 32.658 31.823 -0.746 0.000 0.994 112 V HN 0.992 nan 8.190 nan 0.000 0.431 113 E N 3.725 123.847 120.200 -0.130 0.000 2.223 113 E HA 0.201 4.543 4.350 -0.012 0.000 0.282 113 E C -0.288 176.318 176.600 0.010 0.000 1.046 113 E CA -0.288 56.049 56.400 -0.105 0.000 0.857 113 E CB 0.765 30.414 29.700 -0.085 0.000 1.055 113 E HN 0.802 nan 8.360 nan 0.000 0.409 114 Y N 3.330 123.674 120.300 0.073 0.000 2.453 114 Y HA 0.346 4.889 4.550 -0.012 0.000 0.247 114 Y C -0.771 175.268 175.900 0.230 0.000 1.124 114 Y CA -0.803 57.381 58.100 0.140 0.000 1.243 114 Y CB 0.418 38.989 38.460 0.186 0.000 1.213 114 Y HN 0.414 nan 8.280 nan 0.000 0.523 115 Y N 0.871 121.002 120.300 -0.282 0.000 2.521 115 Y HA 0.699 5.241 4.550 -0.012 0.000 0.328 115 Y C -1.768 174.040 175.900 -0.152 0.000 1.151 115 Y CA -1.562 56.453 58.100 -0.141 0.000 1.054 115 Y CB 1.760 40.165 38.460 -0.092 0.000 1.338 115 Y HN 0.151 nan 8.280 nan 0.000 0.453 116 A N 4.770 127.252 122.820 -0.563 0.000 2.466 116 A HA 0.683 4.996 4.320 -0.012 0.000 0.284 116 A C -2.028 175.220 177.584 -0.560 0.000 1.049 116 A CA -0.716 51.084 52.037 -0.396 0.000 0.760 116 A CB 1.307 20.178 19.000 -0.214 0.000 1.274 116 A HN 0.461 nan 8.150 nan 0.000 0.412 117 K N 2.719 122.876 120.400 -0.405 0.000 2.613 117 K HA 0.725 5.037 4.320 -0.012 0.000 0.248 117 K C -1.849 174.731 176.600 -0.034 0.000 0.959 117 K CA -0.117 56.036 56.287 -0.223 0.000 0.855 117 K CB 0.696 33.111 32.500 -0.142 0.000 1.143 117 K HN 0.624 nan 8.250 nan 0.000 0.437 118 L N 5.379 126.573 121.223 -0.047 0.000 2.342 118 L HA 0.686 5.019 4.340 -0.012 0.000 0.271 118 L C -1.819 175.044 176.870 -0.012 0.000 1.008 118 L CA -2.071 52.753 54.840 -0.026 0.000 0.818 118 L CB 1.872 43.904 42.059 -0.046 0.000 1.296 118 L HN 0.647 nan 8.230 nan 0.000 0.427 119 P HA 0.318 nan 4.420 nan 0.000 0.274 119 P C -2.692 174.602 177.300 -0.009 0.000 1.256 119 P CA -1.539 61.561 63.100 -0.000 0.000 0.795 119 P CB -0.369 31.334 31.700 0.004 0.000 1.038 120 P HA 0.146 nan 4.420 nan 0.000 0.264 120 P C -0.646 176.646 177.300 -0.013 0.000 1.183 120 P CA 0.650 63.744 63.100 -0.011 0.000 0.763 120 P CB 0.233 31.929 31.700 -0.006 0.000 0.807 121 L N 3.355 124.567 121.223 -0.019 0.000 2.362 121 L HA 0.616 4.948 4.340 -0.012 0.000 0.271 121 L C 0.282 177.139 176.870 -0.022 0.000 1.002 121 L CA -0.634 54.192 54.840 -0.023 0.000 0.818 121 L CB 2.026 44.065 42.059 -0.034 0.000 1.298 121 L HN 0.503 nan 8.230 nan 0.000 0.420 122 N N -1.150 117.537 118.700 -0.021 0.000 3.243 122 N HA 0.232 4.965 4.740 -0.012 0.000 0.280 122 N C -0.362 175.135 175.510 -0.022 0.000 1.545 122 N CA -0.807 52.231 53.050 -0.019 0.000 0.854 122 N CB 0.456 38.935 38.487 -0.013 0.000 1.612 122 N HN 0.348 nan 8.380 nan 0.000 0.577 123 D N -0.657 119.732 120.400 -0.018 0.000 2.218 123 D HA -0.083 4.549 4.640 -0.012 0.000 0.204 123 D C 0.382 176.673 176.300 -0.015 0.000 0.976 123 D CA 1.279 55.269 54.000 -0.018 0.000 0.853 123 D CB -0.143 40.650 40.800 -0.013 0.000 0.939 123 D HN 0.509 nan 8.370 nan 0.000 0.481 124 D N 0.352 120.746 120.400 -0.010 0.000 2.224 124 D HA -0.047 4.585 4.640 -0.012 0.000 0.205 124 D C 0.548 176.844 176.300 -0.006 0.000 0.965 124 D CA 0.664 54.661 54.000 -0.005 0.000 0.852 124 D CB -0.070 40.729 40.800 -0.002 0.000 0.947 124 D HN 0.081 nan 8.370 nan 0.000 0.494 125 K N 1.969 122.362 120.400 -0.012 0.000 2.416 125 K HA 0.056 4.369 4.320 -0.012 0.000 0.283 125 K C 0.284 176.867 176.600 -0.028 0.000 1.037 125 K CA 0.214 56.493 56.287 -0.012 0.000 0.995 125 K CB 0.510 33.000 32.500 -0.017 0.000 0.938 125 K HN -0.090 nan 8.250 nan 0.000 0.475 126 E N 2.586 122.778 120.200 -0.015 0.000 2.089 126 E HA 0.130 4.473 4.350 -0.012 0.000 0.284 126 E C -0.708 175.824 176.600 -0.114 0.000 1.023 126 E CA -0.424 55.935 56.400 -0.069 0.000 0.819 126 E CB 1.045 30.752 29.700 0.013 0.000 1.076 126 E HN 0.174 nan 8.360 nan 0.000 0.396 127 V N 4.597 124.372 119.914 -0.232 0.000 2.394 127 V HA 0.344 4.457 4.120 -0.012 0.000 0.282 127 V C -0.331 175.540 176.094 -0.372 0.000 1.031 127 V CA -0.636 61.557 62.300 -0.179 0.000 0.881 127 V CB 0.492 32.247 31.823 -0.113 0.000 0.982 127 V HN 0.438 nan 8.190 nan 0.000 0.451 128 F N 5.086 125.031 119.950 -0.008 0.000 2.375 128 F HA 0.562 5.081 4.527 -0.013 0.000 0.361 128 F C -0.212 175.580 175.800 -0.012 0.000 1.117 128 F CA -0.568 57.431 58.000 -0.002 0.000 1.037 128 F CB 1.591 40.587 39.000 -0.007 0.000 1.192 128 F HN 0.303 nan 8.300 nan 0.000 0.452 129 L N 5.545 126.834 121.223 0.110 0.000 2.282 129 L HA 0.655 4.987 4.340 -0.012 0.000 0.288 129 L C -1.266 175.658 176.870 0.091 0.000 1.033 129 L CA -0.506 54.372 54.840 0.063 0.000 0.807 129 L CB 0.847 42.911 42.059 0.009 0.000 1.209 129 L HN 0.450 nan 8.230 nan 0.000 0.423 130 L N 5.165 126.436 121.223 0.079 0.000 2.349 130 L HA 0.648 4.981 4.340 -0.012 0.000 0.278 130 L C -1.055 175.861 176.870 0.078 0.000 0.996 130 L CA -0.312 54.577 54.840 0.082 0.000 0.825 130 L CB 1.826 43.931 42.059 0.075 0.000 1.243 130 L HN 0.486 nan 8.230 nan 0.000 0.412 131 D N 3.125 123.572 120.400 0.078 0.000 2.891 131 D HA 0.349 4.982 4.640 -0.012 0.000 0.224 131 D C -2.219 174.127 176.300 0.077 0.000 1.321 131 D CA -1.393 52.657 54.000 0.083 0.000 0.929 131 D CB 2.998 43.846 40.800 0.079 0.000 1.551 131 D HN 0.038 nan 8.370 nan 0.000 0.574 132 P HA -0.020 nan 4.420 nan 0.000 0.215 132 P C 0.200 177.541 177.300 0.069 0.000 1.153 132 P CA 1.050 64.189 63.100 0.066 0.000 0.853 132 P CB 0.211 31.953 31.700 0.070 0.000 0.788 133 M N -0.148 119.499 119.600 0.078 0.000 2.072 133 M HA 0.258 4.731 4.480 -0.012 0.000 0.331 133 M C -0.543 175.789 176.300 0.054 0.000 1.004 133 M CA -1.262 54.080 55.300 0.070 0.000 0.952 133 M CB 1.124 33.771 32.600 0.078 0.000 1.511 133 M HN -0.198 nan 8.290 nan 0.000 0.422 134 L N 4.043 125.295 121.223 0.048 0.000 2.297 134 L HA 0.671 5.004 4.340 -0.012 0.000 0.277 134 L C 0.208 177.096 176.870 0.030 0.000 1.040 134 L CA 0.179 55.042 54.840 0.039 0.000 0.867 134 L CB 0.268 42.353 42.059 0.042 0.000 1.244 134 L HN 0.812 nan 8.230 nan 0.000 0.433 135 A N 2.967 125.797 122.820 0.017 0.000 2.265 135 A HA 0.170 4.483 4.320 -0.012 0.000 0.226 135 A C 1.671 179.258 177.584 0.005 0.000 1.937 135 A CA 0.929 52.971 52.037 0.007 0.000 0.771 135 A CB -0.573 18.413 19.000 -0.023 0.000 1.421 135 A HN 0.668 nan 8.150 nan 0.000 0.570 136 T N -3.849 110.702 114.554 -0.004 0.000 2.985 136 T HA 0.362 4.705 4.350 -0.012 0.000 0.266 136 T C 1.518 176.222 174.700 0.007 0.000 1.076 136 T CA 1.533 63.633 62.100 -0.000 0.000 1.135 136 T CB 0.098 68.962 68.868 -0.006 0.000 0.890 136 T HN 1.992 nan 8.240 nan 0.000 0.480 137 G N 0.535 109.343 108.800 0.014 0.000 2.213 137 G HA2 -0.360 3.593 3.960 -0.012 0.000 0.236 137 G HA3 -0.360 3.593 3.960 -0.012 0.000 0.236 137 G C 1.167 176.085 174.900 0.030 0.000 0.991 137 G CA 0.521 45.636 45.100 0.026 0.000 0.629 137 G HN 1.268 nan 8.290 nan 0.000 0.517 138 V N -0.928 118.996 119.914 0.018 0.000 2.332 138 V HA -0.082 4.030 4.120 -0.012 0.000 0.248 138 V C 2.516 178.624 176.094 0.022 0.000 1.055 138 V CA 2.956 65.267 62.300 0.017 0.000 1.038 138 V CB -1.178 30.647 31.823 0.004 0.000 0.651 138 V HN 0.363 nan 8.190 nan 0.000 0.450 139 S N 1.767 117.480 115.700 0.021 0.000 2.348 139 S HA -0.179 4.284 4.470 -0.012 0.000 0.221 139 S C 2.248 176.865 174.600 0.027 0.000 1.033 139 S CA 2.024 60.237 58.200 0.022 0.000 1.010 139 S CB -0.599 62.622 63.200 0.035 0.000 0.891 139 S HN 0.962 nan 8.310 nan 0.000 0.442 140 S N 1.570 117.293 115.700 0.037 0.000 2.402 140 S HA 0.042 4.504 4.470 -0.012 0.000 0.229 140 S C 1.770 176.402 174.600 0.053 0.000 1.021 140 S CA 0.757 58.979 58.200 0.038 0.000 0.974 140 S CB -0.664 62.562 63.200 0.044 0.000 0.800 140 S HN 0.446 nan 8.310 nan 0.000 0.484 141 I N 1.260 121.886 120.570 0.092 0.000 2.315 141 I HA -0.100 4.063 4.170 -0.012 0.000 0.248 141 I C 2.717 178.930 176.117 0.161 0.000 1.117 141 I CA 1.283 62.700 61.300 0.194 0.000 1.404 141 I CB -0.209 37.885 38.000 0.156 0.000 1.071 141 I HN 0.258 nan 8.210 nan 0.000 0.419 142 K N 1.818 122.261 120.400 0.072 0.000 2.057 142 K HA -0.062 4.251 4.320 -0.012 0.000 0.206 142 K C 2.010 178.609 176.600 -0.001 0.000 1.050 142 K CA 1.776 58.084 56.287 0.035 0.000 0.935 142 K CB -0.461 32.040 32.500 0.002 0.000 0.715 142 K HN 0.228 nan 8.250 nan 0.000 0.439 143 A N 0.641 123.452 122.820 -0.015 0.000 1.902 143 A HA -0.077 4.235 4.320 -0.012 0.000 0.217 143 A C 2.287 179.819 177.584 -0.087 0.000 1.181 143 A CA 1.667 53.678 52.037 -0.043 0.000 0.623 143 A CB -0.647 18.337 19.000 -0.028 0.000 0.818 143 A HN 0.339 nan 8.150 nan 0.000 0.443 144 I N -0.632 119.862 120.570 -0.126 0.000 2.226 144 I HA -0.259 3.904 4.170 -0.012 0.000 0.245 144 I C 2.535 178.458 176.117 -0.324 0.000 1.100 144 I CA 1.664 62.776 61.300 -0.314 0.000 1.374 144 I CB -0.354 37.306 38.000 -0.567 0.000 1.057 144 I HN 0.500 nan 8.210 nan 0.000 0.413 145 E N 1.487 121.603 120.200 -0.141 0.000 2.065 145 E HA -0.268 4.075 4.350 -0.012 0.000 0.201 145 E C 2.315 178.888 176.600 -0.044 0.000 1.016 145 E CA 1.831 58.232 56.400 0.001 0.000 0.818 145 E CB -0.102 29.654 29.700 0.094 0.000 0.749 145 E HN 0.482 nan 8.360 nan 0.000 0.453 146 I N 0.694 121.231 120.570 -0.055 0.000 2.226 146 I HA -0.295 3.868 4.170 -0.012 0.000 0.245 146 I C 2.472 178.545 176.117 -0.074 0.000 1.100 146 I CA 0.761 62.025 61.300 -0.059 0.000 1.374 146 I CB -0.197 37.764 38.000 -0.064 0.000 1.057 146 I HN 0.183 nan 8.210 nan 0.000 0.413 147 L N 0.180 121.344 121.223 -0.098 0.000 1.994 147 L HA -0.238 4.094 4.340 -0.012 0.000 0.208 147 L C 2.876 179.686 176.870 -0.099 0.000 1.071 147 L CA 1.385 56.164 54.840 -0.102 0.000 0.745 147 L CB -0.729 41.254 42.059 -0.126 0.000 0.892 147 L HN 0.004 nan 8.230 nan 0.000 0.431 148 K N -0.307 120.017 120.400 -0.126 0.000 2.063 148 K HA -0.234 4.079 4.320 -0.012 0.000 0.208 148 K C 1.943 178.512 176.600 -0.051 0.000 1.048 148 K CA 1.557 57.786 56.287 -0.096 0.000 0.928 148 K CB -0.482 31.952 32.500 -0.109 0.000 0.713 148 K HN 0.450 nan 8.250 nan 0.000 0.442 149 E N 0.156 120.331 120.200 -0.042 0.000 2.171 149 E HA -0.125 4.217 4.350 -0.012 0.000 0.197 149 E C 1.442 178.022 176.600 -0.032 0.000 0.997 149 E CA 1.077 57.460 56.400 -0.027 0.000 0.810 149 E CB -0.037 29.648 29.700 -0.026 0.000 0.738 149 E HN 0.321 nan 8.360 nan 0.000 0.467 150 N N -1.173 117.501 118.700 -0.043 0.000 2.268 150 N HA 0.039 4.772 4.740 -0.012 0.000 0.204 150 N C 0.566 176.054 175.510 -0.038 0.000 1.124 150 N CA 0.794 53.820 53.050 -0.041 0.000 0.838 150 N CB 1.604 40.062 38.487 -0.048 0.000 0.994 150 N HN 0.263 nan 8.380 nan 0.000 0.489 151 G N 0.102 108.879 108.800 -0.038 0.000 2.184 151 G HA2 -0.214 3.739 3.960 -0.012 0.000 0.206 151 G HA3 -0.214 3.739 3.960 -0.012 0.000 0.206 151 G C 0.252 175.127 174.900 -0.042 0.000 0.995 151 G CA -0.033 45.046 45.100 -0.034 0.000 0.651 151 G HN 0.510 nan 8.290 nan 0.000 0.511 152 A N 0.074 122.860 122.820 -0.056 0.000 2.462 152 A HA 0.682 4.995 4.320 -0.012 0.000 0.243 152 A C 1.210 178.750 177.584 -0.073 0.000 1.076 152 A CA 1.361 53.356 52.037 -0.070 0.000 0.773 152 A CB 0.756 19.701 19.000 -0.091 0.000 1.010 152 A HN 0.191 nan 8.150 nan 0.000 0.493 153 K N 0.579 120.937 120.400 -0.070 0.000 2.431 153 K HA 0.136 4.449 4.320 -0.012 0.000 0.213 153 K C 0.218 176.769 176.600 -0.081 0.000 1.258 153 K CA 0.496 56.745 56.287 -0.064 0.000 0.845 153 K CB -0.030 32.445 32.500 -0.042 0.000 1.498 153 K HN 0.608 nan 8.250 nan 0.000 0.451 154 K N 2.280 122.630 120.400 -0.083 0.000 2.284 154 K HA 0.301 4.613 4.320 -0.012 0.000 0.287 154 K C -0.807 175.695 176.600 -0.163 0.000 1.081 154 K CA 0.162 56.385 56.287 -0.107 0.000 0.910 154 K CB -0.178 32.276 32.500 -0.076 0.000 1.088 154 K HN 0.104 nan 8.250 nan 0.000 0.478 155 I N 3.670 124.133 120.570 -0.178 0.000 2.533 155 I HA 0.289 4.451 4.170 -0.012 0.000 0.290 155 I C -0.619 175.377 176.117 -0.203 0.000 1.056 155 I CA -0.824 60.353 61.300 -0.206 0.000 1.057 155 I CB 2.561 40.453 38.000 -0.181 0.000 1.240 155 I HN 0.496 nan 8.210 nan 0.000 0.423 156 T N 6.289 120.691 114.554 -0.254 0.000 2.807 156 T HA 0.468 4.811 4.350 -0.012 0.000 0.279 156 T C -0.705 173.996 174.700 0.002 0.000 0.993 156 T CA -0.440 61.584 62.100 -0.126 0.000 0.970 156 T CB 1.771 70.517 68.868 -0.202 0.000 0.950 156 T HN 0.183 nan 8.240 nan 0.000 0.441 157 L N 4.835 126.101 121.223 0.073 0.000 2.275 157 L HA 0.630 4.963 4.340 -0.012 0.000 0.288 157 L C -0.867 176.112 176.870 0.182 0.000 1.046 157 L CA -0.474 54.426 54.840 0.100 0.000 0.805 157 L CB 0.996 43.092 42.059 0.062 0.000 1.193 157 L HN 0.459 nan 8.230 nan 0.000 0.426 158 V N 5.345 125.364 119.914 0.175 0.000 2.357 158 V HA 0.896 5.009 4.120 -0.012 0.000 0.284 158 V C 0.215 176.380 176.094 0.118 0.000 1.018 158 V CA -0.289 62.116 62.300 0.176 0.000 0.841 158 V CB 0.630 32.547 31.823 0.157 0.000 0.991 158 V HN 0.985 nan 8.190 nan 0.000 0.437 159 A N 3.393 126.278 122.820 0.108 0.000 2.437 159 A HA 0.882 5.194 4.320 -0.012 0.000 0.292 159 A C 0.103 177.727 177.584 0.066 0.000 1.173 159 A CA -0.492 51.592 52.037 0.078 0.000 0.785 159 A CB 1.737 20.779 19.000 0.070 0.000 1.351 159 A HN 0.682 nan 8.150 nan 0.000 0.431 160 L N 0.040 121.291 121.223 0.048 0.000 2.185 160 L HA 0.484 4.816 4.340 -0.012 0.000 0.198 160 L C 0.084 176.977 176.870 0.037 0.000 1.079 160 L CA 1.282 56.140 54.840 0.030 0.000 0.780 160 L CB -0.029 42.031 42.059 0.002 0.000 0.955 160 L HN 0.616 nan 8.230 nan 0.000 0.462 161 I N -0.106 120.490 120.570 0.044 0.000 2.545 161 I HA 0.577 4.740 4.170 -0.012 0.000 0.292 161 I C -0.635 175.511 176.117 0.049 0.000 1.040 161 I CA -0.744 60.584 61.300 0.047 0.000 1.068 161 I CB 1.817 39.849 38.000 0.054 0.000 1.251 161 I HN 0.074 nan 8.210 nan 0.000 0.424 162 A N 3.916 126.762 122.820 0.043 0.000 2.380 162 A HA 0.947 5.259 4.320 -0.012 0.000 0.315 162 A C -0.672 176.934 177.584 0.037 0.000 1.101 162 A CA -0.616 51.444 52.037 0.038 0.000 0.771 162 A CB 1.633 20.653 19.000 0.032 0.000 1.287 162 A HN 0.796 nan 8.150 nan 0.000 0.436 163 A N 1.671 124.511 122.820 0.034 0.000 2.312 163 A HA 0.745 5.058 4.320 -0.012 0.000 0.328 163 A C -1.889 175.709 177.584 0.024 0.000 1.158 163 A CA -1.790 50.265 52.037 0.031 0.000 0.821 163 A CB 0.389 19.408 19.000 0.032 0.000 1.170 163 A HN 0.480 nan 8.150 nan 0.000 0.490 164 P HA -0.257 nan 4.420 nan 0.000 0.215 164 P C 1.291 178.600 177.300 0.014 0.000 1.157 164 P CA 2.013 65.124 63.100 0.018 0.000 0.874 164 P CB 0.081 31.791 31.700 0.018 0.000 0.790 165 E N -0.344 119.864 120.200 0.012 0.000 2.077 165 E HA -0.143 4.200 4.350 -0.012 0.000 0.193 165 E C 2.236 178.841 176.600 0.008 0.000 0.989 165 E CA 1.577 57.982 56.400 0.008 0.000 0.800 165 E CB -1.537 28.166 29.700 0.006 0.000 0.746 165 E HN 0.152 nan 8.360 nan 0.000 0.452 166 G N 1.395 110.203 108.800 0.013 0.000 2.446 166 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.217 166 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.217 166 G C 1.735 176.646 174.900 0.018 0.000 1.168 166 G CA 1.156 46.266 45.100 0.016 0.000 0.771 166 G HN 0.229 nan 8.290 nan 0.000 0.551 167 V N 0.622 120.546 119.914 0.017 0.000 2.295 167 V HA -0.187 3.926 4.120 -0.012 0.000 0.246 167 V C 2.588 178.688 176.094 0.010 0.000 1.049 167 V CA 2.350 64.658 62.300 0.014 0.000 1.024 167 V CB -0.456 31.373 31.823 0.009 0.000 0.648 167 V HN 0.539 nan 8.190 nan 0.000 0.447 168 E N 0.037 120.241 120.200 0.007 0.000 2.077 168 E HA -0.210 4.132 4.350 -0.012 0.000 0.193 168 E C 2.226 178.822 176.600 -0.006 0.000 0.989 168 E CA 1.377 57.777 56.400 0.001 0.000 0.800 168 E CB -0.301 29.399 29.700 -0.000 0.000 0.746 168 E HN 0.575 nan 8.360 nan 0.000 0.452 169 A N 0.101 122.919 122.820 -0.003 0.000 1.902 169 A HA -0.141 4.171 4.320 -0.012 0.000 0.217 169 A C 2.388 179.966 177.584 -0.010 0.000 1.181 169 A CA 1.454 53.484 52.037 -0.012 0.000 0.623 169 A CB -0.600 18.397 19.000 -0.004 0.000 0.818 169 A HN 0.215 nan 8.150 nan 0.000 0.443 170 V N 0.054 119.980 119.914 0.021 0.000 2.343 170 V HA -0.260 3.853 4.120 -0.012 0.000 0.247 170 V C 2.519 178.637 176.094 0.041 0.000 1.051 170 V CA 2.234 64.571 62.300 0.062 0.000 1.036 170 V CB -0.730 31.140 31.823 0.078 0.000 0.654 170 V HN 0.757 nan 8.190 nan 0.000 0.451 171 E N 0.844 121.053 120.200 0.015 0.000 2.077 171 E HA -0.268 4.074 4.350 -0.012 0.000 0.193 171 E C 2.427 179.011 176.600 -0.027 0.000 0.989 171 E CA 1.900 58.302 56.400 0.003 0.000 0.800 171 E CB -0.125 29.573 29.700 -0.003 0.000 0.746 171 E HN 0.622 nan 8.360 nan 0.000 0.452 172 K N 1.224 121.597 120.400 -0.045 0.000 2.063 172 K HA -0.210 4.103 4.320 -0.012 0.000 0.208 172 K C 1.913 178.432 176.600 -0.135 0.000 1.048 172 K CA 1.964 58.207 56.287 -0.072 0.000 0.928 172 K CB -0.472 31.988 32.500 -0.066 0.000 0.713 172 K HN 0.013 nan 8.250 nan 0.000 0.442 173 K N -1.545 118.726 120.400 -0.214 0.000 2.099 173 K HA 0.097 4.410 4.320 -0.012 0.000 0.203 173 K C -0.341 175.909 176.600 -0.584 0.000 1.047 173 K CA 0.748 56.745 56.287 -0.482 0.000 0.963 173 K CB 0.273 32.354 32.500 -0.698 0.000 0.759 173 K HN 0.454 nan 8.250 nan 0.000 0.451 174 Y N 1.522 121.810 120.300 -0.021 0.000 2.748 174 Y HA 0.208 4.750 4.550 -0.013 0.000 0.359 174 Y C 0.171 176.054 175.900 -0.028 0.000 1.030 174 Y CA -1.025 57.060 58.100 -0.025 0.000 1.169 174 Y CB 0.649 39.093 38.460 -0.026 0.000 1.127 174 Y HN 0.232 nan 8.280 nan 0.000 0.644 175 E N -1.016 119.227 120.200 0.071 0.000 2.401 175 E HA -0.169 4.174 4.350 -0.012 0.000 0.199 175 E C 0.054 176.671 176.600 0.028 0.000 1.023 175 E CA 1.370 57.789 56.400 0.031 0.000 0.859 175 E CB 0.211 29.914 29.700 0.005 0.000 0.780 175 E HN 0.425 nan 8.360 nan 0.000 0.523 176 D N 0.836 121.263 120.400 0.045 0.000 2.349 176 D HA 0.078 4.711 4.640 -0.012 0.000 0.214 176 D C -0.309 175.983 176.300 -0.014 0.000 1.063 176 D CA 0.076 54.081 54.000 0.008 0.000 0.847 176 D CB 0.966 41.769 40.800 0.005 0.000 0.933 176 D HN 0.021 nan 8.370 nan 0.000 0.513 177 V N 2.151 122.071 119.914 0.010 0.000 2.368 177 V HA 0.083 4.195 4.120 -0.012 0.000 0.266 177 V C 0.691 176.769 176.094 -0.026 0.000 1.045 177 V CA -0.455 61.833 62.300 -0.019 0.000 0.899 177 V CB 1.383 33.208 31.823 0.003 0.000 1.006 177 V HN -0.170 nan 8.190 nan 0.000 0.470 178 K N 5.006 125.378 120.400 -0.046 0.000 2.270 178 K HA 0.548 4.860 4.320 -0.012 0.000 0.276 178 K C -0.698 175.890 176.600 -0.021 0.000 1.023 178 K CA -0.279 55.971 56.287 -0.061 0.000 0.955 178 K CB 1.112 33.585 32.500 -0.045 0.000 0.975 178 K HN 0.541 nan 8.250 nan 0.000 0.471 179 I N 3.606 124.111 120.570 -0.108 0.000 2.418 179 I HA 0.213 4.375 4.170 -0.012 0.000 0.287 179 I C -1.045 174.967 176.117 -0.175 0.000 1.008 179 I CA -0.913 60.362 61.300 -0.042 0.000 1.104 179 I CB 0.959 38.945 38.000 -0.024 0.000 1.264 179 I HN 0.423 nan 8.210 nan 0.000 0.438 180 Y N 5.830 126.157 120.300 0.045 0.000 2.331 180 Y HA 0.617 5.158 4.550 -0.015 0.000 0.338 180 Y C 0.205 176.134 175.900 0.049 0.000 0.992 180 Y CA -0.727 57.406 58.100 0.054 0.000 1.121 180 Y CB 1.850 40.356 38.460 0.078 0.000 1.184 180 Y HN 0.357 nan 8.280 nan 0.000 0.469 181 V N -0.596 119.401 119.914 0.139 0.000 3.159 181 V HA 0.877 4.990 4.120 -0.012 0.000 0.308 181 V C 0.112 176.260 176.094 0.090 0.000 1.190 181 V CA -0.577 61.782 62.300 0.098 0.000 1.037 181 V CB 1.625 33.482 31.823 0.058 0.000 1.060 181 V HN 0.714 nan 8.190 nan 0.000 0.437 182 A N 1.132 123.992 122.820 0.067 0.000 2.030 182 A HA 0.879 5.192 4.320 -0.012 0.000 0.215 182 A C 1.107 178.720 177.584 0.049 0.000 1.164 182 A CA 0.921 52.992 52.037 0.057 0.000 0.697 182 A CB -0.272 18.749 19.000 0.036 0.000 0.827 182 A HN 2.408 nan 8.150 nan 0.000 0.457 183 A N -1.268 121.579 122.820 0.044 0.000 2.594 183 A HA 0.569 4.882 4.320 -0.012 0.000 0.296 183 A C -1.577 176.029 177.584 0.036 0.000 1.061 183 A CA -0.455 51.605 52.037 0.039 0.000 0.689 183 A CB 0.625 19.647 19.000 0.036 0.000 1.280 183 A HN 0.763 nan 8.150 nan 0.000 0.406 184 L N 1.929 123.171 121.223 0.033 0.000 2.280 184 L HA 0.641 4.974 4.340 -0.012 0.000 0.287 184 L C -0.660 176.229 176.870 0.033 0.000 1.023 184 L CA -0.052 54.806 54.840 0.031 0.000 0.819 184 L CB 0.751 42.826 42.059 0.026 0.000 1.212 184 L HN 0.725 nan 8.230 nan 0.000 0.420 185 D N 2.340 122.762 120.400 0.036 0.000 2.507 185 D HA 0.211 4.844 4.640 -0.012 0.000 0.280 185 D C 0.617 176.937 176.300 0.035 0.000 1.219 185 D CA -0.227 53.796 54.000 0.038 0.000 1.085 185 D CB 0.806 41.634 40.800 0.046 0.000 1.134 185 D HN 0.598 nan 8.370 nan 0.000 0.583 186 E N -0.896 119.325 120.200 0.036 0.000 2.099 186 E HA 0.117 4.460 4.350 -0.012 0.000 0.191 186 E C 0.197 176.815 176.600 0.029 0.000 0.962 186 E CA 0.533 56.951 56.400 0.030 0.000 0.826 186 E CB 0.521 30.238 29.700 0.029 0.000 0.788 186 E HN 0.349 nan 8.360 nan 0.000 0.461 187 R N -1.613 118.908 120.500 0.036 0.000 2.888 187 R HA 0.313 4.645 4.340 -0.012 0.000 0.277 187 R C -1.575 174.753 176.300 0.047 0.000 0.981 187 R CA -0.783 55.338 56.100 0.035 0.000 0.841 187 R CB 0.255 30.573 30.300 0.028 0.000 1.405 187 R HN -0.110 nan 8.270 nan 0.000 0.472 188 L N 1.880 123.130 121.223 0.044 0.000 2.334 188 L HA 0.469 4.802 4.340 -0.012 0.000 0.275 188 L C -0.091 176.820 176.870 0.068 0.000 1.036 188 L CA -1.243 53.633 54.840 0.059 0.000 0.807 188 L CB 1.548 43.630 42.059 0.038 0.000 1.231 188 L HN 0.803 nan 8.230 nan 0.000 0.438 189 N N -0.058 118.707 118.700 0.108 0.000 2.431 189 N HA 0.040 4.772 4.740 -0.012 0.000 0.289 189 N C 0.292 175.844 175.510 0.070 0.000 1.277 189 N CA -0.458 52.653 53.050 0.103 0.000 0.972 189 N CB 0.304 38.879 38.487 0.147 0.000 1.143 189 N HN 0.414 nan 8.380 nan 0.000 0.578 190 D N -1.440 118.971 120.400 0.019 0.000 2.263 190 D HA -0.130 4.503 4.640 -0.012 0.000 0.208 190 D C 0.471 176.637 176.300 -0.224 0.000 0.971 190 D CA 1.468 55.392 54.000 -0.128 0.000 0.867 190 D CB -0.274 40.387 40.800 -0.231 0.000 0.929 190 D HN 0.627 nan 8.370 nan 0.000 0.492 191 H N -1.344 117.807 119.070 0.134 0.000 2.520 191 H HA 0.361 4.910 4.556 -0.012 0.000 0.284 191 H C 1.341 176.745 175.328 0.128 0.000 1.037 191 H CA 0.381 56.535 56.048 0.176 0.000 1.168 191 H CB 0.668 30.594 29.762 0.273 0.000 1.497 191 H HN 0.101 nan 8.280 nan 0.000 0.547 192 G N -0.033 108.844 108.800 0.129 0.000 2.136 192 G HA2 -0.318 3.635 3.960 -0.012 0.000 0.242 192 G HA3 -0.318 3.635 3.960 -0.012 0.000 0.242 192 G C -0.458 174.383 174.900 -0.098 0.000 0.989 192 G CA -0.321 44.777 45.100 -0.004 0.000 0.682 192 G HN 0.354 nan 8.290 nan 0.000 0.522 193 Y N -0.055 120.299 120.300 0.090 0.000 2.299 193 Y HA 0.576 5.118 4.550 -0.013 0.000 0.326 193 Y C 1.533 177.470 175.900 0.062 0.000 1.164 193 Y CA -0.897 57.249 58.100 0.076 0.000 1.234 193 Y CB 0.746 39.251 38.460 0.076 0.000 1.219 193 Y HN 0.155 nan 8.280 nan 0.000 0.497 194 I N 4.856 125.536 120.570 0.183 0.000 2.618 194 I HA 0.017 4.179 4.170 -0.012 0.000 0.284 194 I C -0.241 175.956 176.117 0.133 0.000 1.146 194 I CA 0.532 61.908 61.300 0.127 0.000 1.425 194 I CB 0.168 38.229 38.000 0.102 0.000 1.383 194 I HN 0.391 nan 8.210 nan 0.000 0.562 195 I N 8.660 129.288 120.570 0.097 0.000 2.377 195 I HA 0.246 4.409 4.170 -0.012 0.000 0.293 195 I C -1.424 174.729 176.117 0.060 0.000 0.987 195 I CA -1.679 59.667 61.300 0.077 0.000 1.185 195 I CB 1.988 40.028 38.000 0.065 0.000 1.341 195 I HN 0.410 nan 8.210 nan 0.000 0.455 196 P HA 0.006 nan 4.420 nan 0.000 0.227 196 P C 0.976 178.316 177.300 0.067 0.000 1.161 196 P CA 0.906 64.038 63.100 0.053 0.000 0.788 196 P CB 0.474 32.198 31.700 0.040 0.000 0.822 197 G N 1.641 110.487 108.800 0.075 0.000 2.614 197 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.303 197 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.303 197 G C 0.144 175.103 174.900 0.100 0.000 1.270 197 G CA 1.032 46.189 45.100 0.095 0.000 0.988 197 G HN 0.480 nan 8.290 nan 0.000 0.551 198 L N -2.711 118.590 121.223 0.130 0.000 3.794 198 L HA 0.674 5.006 4.340 -0.012 0.000 0.364 198 L C 1.099 178.044 176.870 0.125 0.000 1.297 198 L CA 0.884 55.810 54.840 0.145 0.000 1.130 198 L CB 0.001 42.188 42.059 0.214 0.000 1.442 198 L HN 2.729 nan 8.230 nan 0.000 0.616 199 G N 0.074 108.936 108.800 0.104 0.000 2.498 199 G HA2 -0.219 3.734 3.960 -0.012 0.000 0.245 199 G HA3 -0.219 3.734 3.960 -0.012 0.000 0.245 199 G C -1.034 173.979 174.900 0.189 0.000 1.204 199 G CA 0.219 45.342 45.100 0.039 0.000 0.933 199 G HN 0.500 nan 8.290 nan 0.000 0.574 200 D N 1.574 122.043 120.400 0.115 0.000 2.317 200 D HA 0.576 5.208 4.640 -0.012 0.000 0.234 200 D C 1.352 177.709 176.300 0.095 0.000 1.112 200 D CA 0.560 54.695 54.000 0.226 0.000 0.840 200 D CB 1.218 42.143 40.800 0.207 0.000 1.078 200 D HN 0.752 nan 8.370 nan 0.000 0.486 201 A N 3.688 126.607 122.820 0.164 0.000 1.873 201 A HA -0.034 4.279 4.320 -0.012 0.000 0.215 201 A C 2.001 179.646 177.584 0.102 0.000 1.186 201 A CA 1.672 53.827 52.037 0.198 0.000 0.616 201 A CB -0.778 18.366 19.000 0.240 0.000 0.823 201 A HN 0.644 nan 8.150 nan 0.000 0.442 202 G N -0.079 108.799 108.800 0.130 0.000 2.446 202 G HA2 -0.282 3.670 3.960 -0.012 0.000 0.217 202 G HA3 -0.282 3.670 3.960 -0.012 0.000 0.217 202 G C 1.143 176.117 174.900 0.122 0.000 1.168 202 G CA 1.357 46.565 45.100 0.181 0.000 0.771 202 G HN 0.456 nan 8.290 nan 0.000 0.551 203 D N 0.287 120.721 120.400 0.056 0.000 2.117 203 D HA -0.029 4.604 4.640 -0.012 0.000 0.198 203 D C 2.687 178.908 176.300 -0.132 0.000 0.982 203 D CA 0.549 54.550 54.000 0.002 0.000 0.828 203 D CB -0.227 40.565 40.800 -0.013 0.000 0.967 203 D HN 0.254 nan 8.370 nan 0.000 0.464 204 R N 0.017 120.337 120.500 -0.299 0.000 2.189 204 R HA 0.048 4.381 4.340 -0.012 0.000 0.223 204 R C 2.341 178.274 176.300 -0.612 0.000 1.092 204 R CA 0.314 56.046 56.100 -0.614 0.000 0.989 204 R CB -0.098 29.495 30.300 -1.177 0.000 0.876 204 R HN 0.241 nan 8.270 nan 0.000 0.457 205 L N -0.936 120.024 121.223 -0.438 0.000 2.095 205 L HA -0.051 4.282 4.340 -0.012 0.000 0.204 205 L C 1.156 177.706 176.870 -0.533 0.000 1.080 205 L CA 1.137 55.685 54.840 -0.488 0.000 0.759 205 L CB 0.015 41.460 42.059 -1.022 0.000 0.914 205 L HN 0.092 nan 8.230 nan 0.000 0.439 206 F N -1.653 118.304 119.950 0.011 0.000 2.706 206 F HA 0.303 4.824 4.527 -0.011 0.000 0.313 206 F C 0.970 176.759 175.800 -0.018 0.000 1.096 206 F CA -0.661 57.344 58.000 0.007 0.000 1.219 206 F CB -0.023 38.985 39.000 0.014 0.000 1.051 206 F HN -0.116 nan 8.300 nan 0.000 0.568 207 R N 1.800 122.338 120.500 0.065 0.000 3.332 207 R HA -0.156 4.177 4.340 -0.012 0.000 0.263 207 R C -0.530 175.792 176.300 0.037 0.000 1.053 207 R CA 0.790 56.901 56.100 0.018 0.000 0.705 207 R CB -1.712 28.596 30.300 0.013 0.000 1.166 207 R HN 0.408 nan 8.270 nan 0.000 0.427 208 T N -2.306 112.280 114.554 0.054 0.000 2.944 208 T HA 0.634 4.976 4.350 -0.012 0.000 0.284 208 T C 0.301 175.004 174.700 0.004 0.000 1.010 208 T CA -0.936 61.184 62.100 0.034 0.000 1.025 208 T CB 2.513 71.415 68.868 0.056 0.000 1.079 208 T HN 0.205 nan 8.240 nan 0.000 0.516 209 K N 0.000 120.395 120.400 -0.008 0.000 2.780 209 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 209 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 209 K CB 0.000 32.484 32.500 -0.027 0.000 1.064 209 K HN 0.000 nan 8.250 nan 0.000 0.543