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 2i22_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AISDXXXXXX XXXXXXXNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK 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 0.000 176.211 176.300 -0.149 0.000 1.140 1 M CA 0.000 55.268 55.300 -0.053 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 Y N -0.547 119.758 120.300 0.007 0.000 2.830 2 Y HA 0.175 4.721 4.550 -0.007 0.000 0.255 2 Y C 1.743 177.648 175.900 0.009 0.000 1.130 2 Y CA -0.240 57.865 58.100 0.009 0.000 1.217 2 Y CB 0.908 39.374 38.460 0.009 0.000 1.296 2 Y HN 0.481 nan 8.280 nan 0.000 0.571 3 Q N 0.274 120.147 119.800 0.122 0.000 2.368 3 Q HA -0.177 4.156 4.340 -0.012 0.000 0.210 3 Q C 0.275 176.316 176.000 0.068 0.000 0.982 3 Q CA 1.904 57.756 55.803 0.081 0.000 0.884 3 Q CB -0.007 28.760 28.738 0.048 0.000 0.933 3 Q HN 0.667 nan 8.270 nan 0.000 0.460 4 D N 0.732 121.174 120.400 0.070 0.000 2.144 4 D HA -0.027 4.606 4.640 -0.012 0.000 0.207 4 D C 1.939 178.276 176.300 0.061 0.000 0.970 4 D CA 0.191 54.222 54.000 0.052 0.000 0.853 4 D CB -0.124 40.700 40.800 0.039 0.000 1.007 4 D HN 0.008 nan 8.370 nan 0.000 0.469 5 L N 0.929 122.206 121.223 0.090 0.000 1.978 5 L HA -0.249 4.084 4.340 -0.012 0.000 0.218 5 L C 2.166 179.077 176.870 0.068 0.000 1.075 5 L CA 1.438 56.334 54.840 0.094 0.000 0.767 5 L CB -0.279 41.873 42.059 0.155 0.000 0.890 5 L HN 0.140 nan 8.230 nan 0.000 0.434 6 I N -0.778 119.833 120.570 0.069 0.000 2.069 6 I HA -0.413 3.750 4.170 -0.012 0.000 0.237 6 I C 2.758 178.895 176.117 0.033 0.000 1.053 6 I CA 1.673 62.997 61.300 0.041 0.000 1.311 6 I CB -0.507 37.517 38.000 0.041 0.000 1.030 6 I HN 0.283 nan 8.210 nan 0.000 0.398 7 R N 0.631 121.152 120.500 0.036 0.000 2.117 7 R HA -0.247 4.086 4.340 -0.012 0.000 0.243 7 R C 2.163 178.479 176.300 0.028 0.000 1.143 7 R CA 2.084 58.201 56.100 0.029 0.000 0.968 7 R CB -0.356 29.961 30.300 0.029 0.000 0.863 7 R HN 0.360 nan 8.270 nan 0.000 0.444 8 N N 0.713 119.433 118.700 0.033 0.000 2.000 8 N HA -0.229 4.504 4.740 -0.012 0.000 0.198 8 N C 1.385 176.914 175.510 0.032 0.000 1.057 8 N CA 2.094 55.164 53.050 0.033 0.000 0.858 8 N CB -0.233 38.278 38.487 0.039 0.000 1.057 8 N HN 0.143 nan 8.380 nan 0.000 0.423 9 E N 0.427 120.648 120.200 0.034 0.000 2.086 9 E HA -0.231 4.112 4.350 -0.012 0.000 0.205 9 E C 2.242 178.852 176.600 0.017 0.000 1.027 9 E CA 1.326 57.744 56.400 0.029 0.000 0.830 9 E CB -0.798 28.918 29.700 0.027 0.000 0.751 9 E HN 0.505 nan 8.360 nan 0.000 0.456 10 L N 0.630 121.862 121.223 0.015 0.000 2.079 10 L HA -0.202 4.131 4.340 -0.012 0.000 0.210 10 L C 2.331 179.209 176.870 0.013 0.000 1.081 10 L CA 1.151 55.996 54.840 0.009 0.000 0.752 10 L CB -0.606 41.459 42.059 0.010 0.000 0.896 10 L HN 0.179 nan 8.230 nan 0.000 0.433 11 N N -0.048 118.664 118.700 0.019 0.000 2.036 11 N HA -0.281 4.452 4.740 -0.012 0.000 0.195 11 N C 1.852 177.379 175.510 0.028 0.000 1.037 11 N CA 1.552 54.616 53.050 0.023 0.000 0.855 11 N CB -0.037 38.466 38.487 0.025 0.000 1.033 11 N HN 0.298 nan 8.380 nan 0.000 0.423 12 E N 0.286 120.505 120.200 0.033 0.000 2.108 12 E HA -0.314 4.029 4.350 -0.012 0.000 0.203 12 E C 1.846 178.458 176.600 0.021 0.000 1.022 12 E CA 1.408 57.835 56.400 0.044 0.000 0.823 12 E CB -0.130 29.603 29.700 0.054 0.000 0.744 12 E HN 0.452 nan 8.360 nan 0.000 0.456 13 A N 1.111 123.929 122.820 -0.003 0.000 1.849 13 A HA -0.226 4.087 4.320 -0.012 0.000 0.217 13 A C 2.477 180.062 177.584 0.001 0.000 1.202 13 A CA 2.537 54.560 52.037 -0.023 0.000 0.629 13 A CB -1.296 17.689 19.000 -0.025 0.000 0.834 13 A HN 0.456 nan 8.150 nan 0.000 0.447 14 A N -0.713 122.116 122.820 0.015 0.000 1.948 14 A HA -0.226 4.087 4.320 -0.012 0.000 0.220 14 A C 1.897 179.505 177.584 0.040 0.000 1.177 14 A CA 1.997 54.051 52.037 0.027 0.000 0.636 14 A CB -0.654 18.361 19.000 0.025 0.000 0.815 14 A HN 0.692 nan 8.150 nan 0.000 0.449 15 E N -0.886 119.339 120.200 0.042 0.000 2.013 15 E HA -0.174 4.169 4.350 -0.012 0.000 0.202 15 E C 2.177 178.821 176.600 0.074 0.000 1.018 15 E CA 2.021 58.455 56.400 0.057 0.000 0.834 15 E CB -0.401 29.337 29.700 0.064 0.000 0.770 15 E HN 0.620 nan 8.360 nan 0.000 0.459 16 T N 1.690 116.288 114.554 0.074 0.000 2.737 16 T HA -0.189 4.154 4.350 -0.012 0.000 0.269 16 T C 1.777 176.544 174.700 0.112 0.000 1.040 16 T CA 1.119 63.273 62.100 0.090 0.000 1.142 16 T CB -0.270 68.604 68.868 0.011 0.000 0.861 16 T HN 0.036 nan 8.240 nan 0.000 0.456 17 L N 1.697 122.970 121.223 0.083 0.000 2.017 17 L HA 0.131 4.464 4.340 -0.012 0.000 0.208 17 L C 2.607 179.568 176.870 0.153 0.000 1.073 17 L CA 1.932 56.848 54.840 0.126 0.000 0.745 17 L CB -1.489 40.615 42.059 0.075 0.000 0.894 17 L HN 0.219 nan 8.230 nan 0.000 0.432 18 A N 0.076 122.953 122.820 0.094 0.000 1.849 18 A HA -0.289 4.024 4.320 -0.012 0.000 0.217 18 A C 2.122 179.744 177.584 0.063 0.000 1.202 18 A CA 2.098 54.175 52.037 0.067 0.000 0.629 18 A CB -1.086 17.944 19.000 0.050 0.000 0.834 18 A HN 0.648 nan 8.150 nan 0.000 0.447 19 N N -0.973 117.775 118.700 0.080 0.000 2.069 19 N HA -0.226 4.508 4.740 -0.012 0.000 0.196 19 N C 1.504 177.068 175.510 0.089 0.000 1.024 19 N CA 1.960 55.059 53.050 0.083 0.000 0.869 19 N CB -0.685 37.869 38.487 0.112 0.000 1.035 19 N HN 0.556 nan 8.380 nan 0.000 0.434 20 F N 1.702 121.661 119.950 0.014 0.000 2.134 20 F HA -0.134 4.388 4.527 -0.008 0.000 0.299 20 F C 2.154 177.952 175.800 -0.004 0.000 1.097 20 F CA 0.857 58.860 58.000 0.004 0.000 1.264 20 F CB -0.409 38.590 39.000 -0.002 0.000 1.001 20 F HN 0.003 nan 8.300 nan 0.000 0.479 21 L N 1.522 122.672 121.223 -0.122 0.000 2.156 21 L HA -0.084 4.249 4.340 -0.012 0.000 0.208 21 L C 2.416 179.177 176.870 -0.181 0.000 1.095 21 L CA 2.099 56.834 54.840 -0.175 0.000 0.770 21 L CB -1.229 40.830 42.059 0.000 0.000 0.914 21 L HN 0.310 nan 8.230 nan 0.000 0.439 22 K N -0.484 119.845 120.400 -0.119 0.000 2.025 22 K HA -0.177 4.136 4.320 -0.012 0.000 0.207 22 K C 0.498 177.015 176.600 -0.139 0.000 1.049 22 K CA 1.060 57.290 56.287 -0.094 0.000 0.933 22 K CB -0.933 31.538 32.500 -0.050 0.000 0.714 22 K HN 0.338 nan 8.250 nan 0.000 0.438 23 D N 2.210 122.506 120.400 -0.174 0.000 2.389 23 D HA -0.034 4.599 4.640 -0.012 0.000 0.263 23 D C -0.379 175.755 176.300 -0.277 0.000 1.255 23 D CA 0.258 54.146 54.000 -0.186 0.000 0.914 23 D CB 0.887 41.592 40.800 -0.158 0.000 1.116 23 D HN 0.160 nan 8.370 nan 0.000 0.502 24 D N 2.821 123.064 120.400 -0.262 0.000 2.218 24 D HA -0.134 4.499 4.640 -0.012 0.000 0.204 24 D C 1.831 177.701 176.300 -0.717 0.000 0.976 24 D CA 1.409 55.148 54.000 -0.434 0.000 0.853 24 D CB 0.207 40.803 40.800 -0.339 0.000 0.939 24 D HN 0.522 nan 8.370 nan 0.000 0.481 25 A N 0.722 123.284 122.820 -0.430 0.000 1.898 25 A HA -0.232 4.082 4.320 -0.012 0.000 0.216 25 A C 1.837 179.276 177.584 -0.242 0.000 1.181 25 A CA 1.506 53.365 52.037 -0.296 0.000 0.620 25 A CB -0.740 18.195 19.000 -0.109 0.000 0.819 25 A HN 0.216 nan 8.150 nan 0.000 0.442 26 N N -0.126 118.414 118.700 -0.267 0.000 2.005 26 N HA -0.211 4.522 4.740 -0.012 0.000 0.199 26 N C 1.584 176.939 175.510 -0.259 0.000 1.054 26 N CA 1.807 54.680 53.050 -0.295 0.000 0.864 26 N CB -0.446 37.603 38.487 -0.730 0.000 1.063 26 N HN 0.448 nan 8.380 nan 0.000 0.428 27 I N 0.620 120.976 120.570 -0.356 0.000 2.381 27 I HA -0.307 3.856 4.170 -0.012 0.000 0.255 27 I C 1.803 177.893 176.117 -0.045 0.000 1.140 27 I CA 1.429 62.618 61.300 -0.184 0.000 1.404 27 I CB -0.379 37.514 38.000 -0.179 0.000 1.075 27 I HN 0.304 nan 8.210 nan 0.000 0.433 28 H N -0.183 118.862 119.070 -0.042 0.000 2.307 28 H HA -0.012 4.538 4.556 -0.011 0.000 0.303 28 H C 2.423 177.751 175.328 0.000 0.000 1.073 28 H CA 0.706 56.744 56.048 -0.016 0.000 1.338 28 H CB -0.226 29.526 29.762 -0.017 0.000 1.389 28 H HN 0.338 nan 8.280 nan 0.000 0.503 29 A N 2.078 124.965 122.820 0.110 0.000 1.894 29 A HA -0.266 4.047 4.320 -0.012 0.000 0.220 29 A C 2.354 179.981 177.584 0.072 0.000 1.237 29 A CA 2.222 54.307 52.037 0.079 0.000 0.660 29 A CB -1.065 17.979 19.000 0.073 0.000 0.835 29 A HN 0.378 nan 8.150 nan 0.000 0.461 30 I N -0.746 119.878 120.570 0.091 0.000 2.113 30 I HA -0.399 3.764 4.170 -0.012 0.000 0.242 30 I C 2.869 179.026 176.117 0.067 0.000 1.057 30 I CA 2.464 63.819 61.300 0.091 0.000 1.314 30 I CB -0.981 37.095 38.000 0.126 0.000 1.022 30 I HN 0.657 nan 8.210 nan 0.000 0.408 31 Q N 1.120 120.964 119.800 0.073 0.000 2.050 31 Q HA -0.197 4.136 4.340 -0.012 0.000 0.202 31 Q C 2.462 178.479 176.000 0.028 0.000 0.980 31 Q CA 1.563 57.398 55.803 0.053 0.000 0.840 31 Q CB 0.021 28.794 28.738 0.059 0.000 0.898 31 Q HN 0.410 nan 8.270 nan 0.000 0.424 32 R N 0.078 120.595 120.500 0.028 0.000 2.070 32 R HA -0.116 4.217 4.340 -0.012 0.000 0.233 32 R C 2.433 178.725 176.300 -0.013 0.000 1.137 32 R CA 0.989 57.091 56.100 0.004 0.000 0.945 32 R CB -0.708 29.597 30.300 0.009 0.000 0.845 32 R HN 0.347 nan 8.270 nan 0.000 0.430 33 A N 1.935 124.751 122.820 -0.008 0.000 1.882 33 A HA -0.311 4.002 4.320 -0.012 0.000 0.220 33 A C 2.486 180.049 177.584 -0.036 0.000 1.253 33 A CA 2.559 54.580 52.037 -0.026 0.000 0.664 33 A CB -1.185 17.802 19.000 -0.023 0.000 0.838 33 A HN 0.459 nan 8.150 nan 0.000 0.460 34 A N -1.231 121.585 122.820 -0.007 0.000 1.940 34 A HA -0.124 4.189 4.320 -0.012 0.000 0.221 34 A C 2.281 179.833 177.584 -0.054 0.000 1.190 34 A CA 2.398 54.432 52.037 -0.005 0.000 0.647 34 A CB -1.142 17.874 19.000 0.027 0.000 0.821 34 A HN 0.617 nan 8.150 nan 0.000 0.457 35 V N -0.387 119.498 119.914 -0.048 0.000 2.307 35 V HA -0.202 3.911 4.120 -0.012 0.000 0.245 35 V C 2.491 178.520 176.094 -0.107 0.000 1.045 35 V CA 1.891 64.152 62.300 -0.066 0.000 1.024 35 V CB -0.763 31.035 31.823 -0.041 0.000 0.651 35 V HN 0.671 nan 8.190 nan 0.000 0.449 36 L N -0.409 120.753 121.223 -0.102 0.000 2.093 36 L HA -0.064 4.269 4.340 -0.012 0.000 0.208 36 L C 2.114 178.858 176.870 -0.210 0.000 1.085 36 L CA 1.738 56.507 54.840 -0.118 0.000 0.755 36 L CB -0.616 41.395 42.059 -0.080 0.000 0.904 36 L HN 0.177 nan 8.230 nan 0.000 0.435 37 L N -0.148 120.914 121.223 -0.268 0.000 1.976 37 L HA -0.168 4.165 4.340 -0.012 0.000 0.209 37 L C 2.802 179.134 176.870 -0.896 0.000 1.071 37 L CA 1.364 55.905 54.840 -0.497 0.000 0.746 37 L CB -1.080 40.761 42.059 -0.363 0.000 0.890 37 L HN 0.399 nan 8.230 nan 0.000 0.432 38 A N 0.112 122.534 122.820 -0.662 0.000 1.884 38 A HA -0.320 3.993 4.320 -0.012 0.000 0.219 38 A C 1.920 179.308 177.584 -0.327 0.000 1.197 38 A CA 2.472 54.205 52.037 -0.508 0.000 0.637 38 A CB -0.825 18.034 19.000 -0.234 0.000 0.827 38 A HN 0.418 nan 8.150 nan 0.000 0.450 39 D N -0.450 119.813 120.400 -0.228 0.000 2.149 39 D HA -0.074 4.559 4.640 -0.012 0.000 0.198 39 D C 2.322 178.551 176.300 -0.118 0.000 0.990 39 D CA 1.452 55.374 54.000 -0.131 0.000 0.839 39 D CB -0.334 40.410 40.800 -0.093 0.000 0.948 39 D HN 0.408 nan 8.370 nan 0.000 0.460 40 S N 0.101 115.684 115.700 -0.196 0.000 2.356 40 S HA -0.125 4.338 4.470 -0.012 0.000 0.223 40 S C 1.724 176.352 174.600 0.048 0.000 1.032 40 S CA 0.651 58.793 58.200 -0.097 0.000 1.005 40 S CB -0.291 62.828 63.200 -0.135 0.000 0.867 40 S HN 0.165 nan 8.310 nan 0.000 0.449 41 F N 1.988 121.900 119.950 -0.064 0.000 2.046 41 F HA -0.089 4.430 4.527 -0.013 0.000 0.297 41 F C 2.186 177.942 175.800 -0.073 0.000 1.123 41 F CA 0.766 58.713 58.000 -0.090 0.000 1.199 41 F CB -1.313 37.574 39.000 -0.188 0.000 0.972 41 F HN 0.152 nan 8.300 nan 0.000 0.474 42 K N 0.179 120.663 120.400 0.139 0.000 2.127 42 K HA -0.167 4.146 4.320 -0.012 0.000 0.208 42 K C 1.870 178.498 176.600 0.047 0.000 1.047 42 K CA 1.571 57.894 56.287 0.059 0.000 0.927 42 K CB -0.600 31.911 32.500 0.019 0.000 0.716 42 K HN 0.242 nan 8.250 nan 0.000 0.450 43 A N 0.624 123.470 122.820 0.043 0.000 2.276 43 A HA 0.234 4.547 4.320 -0.012 0.000 0.212 43 A C 1.130 178.743 177.584 0.047 0.000 1.230 43 A CA 0.520 52.577 52.037 0.033 0.000 0.844 43 A CB -0.577 18.433 19.000 0.018 0.000 0.860 43 A HN 0.415 nan 8.150 nan 0.000 0.486 44 G N -1.082 107.759 108.800 0.068 0.000 2.273 44 G HA2 -0.020 3.933 3.960 -0.012 0.000 0.280 44 G HA3 -0.020 3.933 3.960 -0.012 0.000 0.280 44 G C 0.552 175.503 174.900 0.084 0.000 1.047 44 G CA 0.430 45.571 45.100 0.068 0.000 0.869 44 G HN 1.326 nan 8.290 nan 0.000 0.502 45 G N -0.805 108.077 108.800 0.136 0.000 2.461 45 G HA2 0.799 4.752 3.960 -0.012 0.000 0.329 45 G HA3 0.799 4.752 3.960 -0.012 0.000 0.329 45 G C 0.051 175.083 174.900 0.220 0.000 1.170 45 G CA -0.305 44.880 45.100 0.142 0.000 0.935 45 G HN 0.820 nan 8.290 nan 0.000 0.492 46 K N -1.585 118.926 120.400 0.184 0.000 2.313 46 K HA 0.771 5.084 4.320 -0.012 0.000 0.235 46 K C -1.311 175.446 176.600 0.261 0.000 1.035 46 K CA -0.971 55.445 56.287 0.215 0.000 0.868 46 K CB 2.317 34.900 32.500 0.137 0.000 1.232 46 K HN 0.388 nan 8.250 nan 0.000 0.459 47 V N 2.234 122.329 119.914 0.301 0.000 2.495 47 V HA 0.410 4.523 4.120 -0.012 0.000 0.298 47 V C -1.265 174.953 176.094 0.206 0.000 1.031 47 V CA -0.977 61.486 62.300 0.271 0.000 0.871 47 V CB 1.151 33.214 31.823 0.400 0.000 0.988 47 V HN 0.639 nan 8.190 nan 0.000 0.432 48 L N 6.760 128.074 121.223 0.153 0.000 2.264 48 L HA 0.603 4.936 4.340 -0.012 0.000 0.289 48 L C 0.392 177.294 176.870 0.053 0.000 1.044 48 L CA -0.003 54.901 54.840 0.107 0.000 0.807 48 L CB 1.584 43.711 42.059 0.113 0.000 1.192 48 L HN 0.781 nan 8.230 nan 0.000 0.425 49 S N 3.055 118.772 115.700 0.027 0.000 2.578 49 S HA 0.859 5.322 4.470 -0.012 0.000 0.301 49 S C -0.424 174.054 174.600 -0.203 0.000 1.091 49 S CA -0.593 57.580 58.200 -0.044 0.000 1.032 49 S CB 1.870 65.132 63.200 0.104 0.000 1.064 49 S HN 0.863 nan 8.310 nan 0.000 0.508 50 C N -0.230 118.877 119.300 -0.321 0.000 3.307 50 C HA 1.017 5.470 4.460 -0.012 0.000 0.333 50 C C -0.045 174.680 174.990 -0.442 0.000 1.291 50 C CA -0.063 58.615 59.018 -0.566 0.000 1.273 50 C CB 0.689 27.610 27.740 -1.365 0.000 1.580 50 C HN 1.577 nan 8.230 nan 0.000 0.481 51 G N 1.282 109.889 108.800 -0.322 0.000 2.547 51 G HA2 0.545 4.498 3.960 -0.012 0.000 0.291 51 G HA3 0.545 4.498 3.960 -0.012 0.000 0.291 51 G C -2.065 172.934 174.900 0.166 0.000 1.471 51 G CA -0.520 44.543 45.100 -0.062 0.000 0.798 51 G HN 0.916 nan 8.290 nan 0.000 0.504 52 N N -0.464 118.348 118.700 0.187 0.000 2.476 52 N HA 0.638 5.371 4.740 -0.012 0.000 0.276 52 N C 1.183 176.766 175.510 0.122 0.000 1.204 52 N CA 0.801 53.960 53.050 0.182 0.000 0.974 52 N CB 1.529 40.101 38.487 0.141 0.000 1.204 52 N HN 1.437 nan 8.380 nan 0.000 0.543 53 G N 0.668 109.522 108.800 0.089 0.000 2.602 53 G HA2 -0.362 3.591 3.960 -0.012 0.000 0.306 53 G HA3 -0.362 3.591 3.960 -0.012 0.000 0.306 53 G C 1.081 176.028 174.900 0.078 0.000 1.301 53 G CA 0.609 45.744 45.100 0.058 0.000 0.974 53 G HN 0.722 nan 8.290 nan 0.000 0.547 54 G N -0.929 107.894 108.800 0.040 0.000 2.549 54 G HA2 -0.021 3.932 3.960 -0.012 0.000 0.222 54 G HA3 -0.021 3.932 3.960 -0.012 0.000 0.222 54 G C 1.903 176.823 174.900 0.033 0.000 1.100 54 G CA 2.001 47.115 45.100 0.025 0.000 0.739 54 G HN 1.142 nan 8.290 nan 0.000 0.577 55 S N -1.017 114.717 115.700 0.056 0.000 2.558 55 S HA 0.082 4.545 4.470 -0.012 0.000 0.217 55 S C 1.737 176.357 174.600 0.033 0.000 0.975 55 S CA 0.453 58.678 58.200 0.041 0.000 0.912 55 S CB -0.053 63.179 63.200 0.054 0.000 0.776 55 S HN 0.730 nan 8.310 nan 0.000 0.526 56 H N -0.086 118.979 119.070 -0.007 0.000 2.329 56 H HA 0.093 4.642 4.556 -0.011 0.000 0.306 56 H C 2.217 177.539 175.328 -0.011 0.000 1.062 56 H CA 1.680 57.721 56.048 -0.013 0.000 1.364 56 H CB -0.824 28.953 29.762 0.024 0.000 1.409 56 H HN 0.294 nan 8.280 nan 0.000 0.519 57 C N 1.079 120.316 119.300 -0.105 0.000 2.328 57 C HA -0.242 4.211 4.460 -0.012 0.000 0.276 57 C C 2.458 177.381 174.990 -0.112 0.000 1.173 57 C CA 1.773 60.708 59.018 -0.138 0.000 1.774 57 C CB -0.794 26.924 27.740 -0.037 0.000 2.009 57 C HN 0.732 nan 8.230 nan 0.000 0.436 58 D N 0.372 120.734 120.400 -0.064 0.000 2.242 58 D HA -0.212 4.421 4.640 -0.012 0.000 0.190 58 D C 2.121 178.395 176.300 -0.043 0.000 1.012 58 D CA 2.121 56.096 54.000 -0.043 0.000 0.875 58 D CB -0.668 40.086 40.800 -0.077 0.000 0.922 58 D HN 0.615 nan 8.370 nan 0.000 0.448 59 A N -0.003 122.739 122.820 -0.131 0.000 2.015 59 A HA -0.101 4.212 4.320 -0.012 0.000 0.219 59 A C 2.256 179.794 177.584 -0.078 0.000 1.163 59 A CA 1.103 53.069 52.037 -0.118 0.000 0.646 59 A CB -0.361 18.531 19.000 -0.179 0.000 0.806 59 A HN 0.190 nan 8.150 nan 0.000 0.448 60 M N -2.180 117.304 119.600 -0.193 0.000 2.115 60 M HA -0.055 4.418 4.480 -0.012 0.000 0.261 60 M C 2.249 178.539 176.300 -0.016 0.000 1.079 60 M CA 1.753 56.966 55.300 -0.145 0.000 1.143 60 M CB -0.749 31.730 32.600 -0.201 0.000 1.332 60 M HN 0.587 nan 8.290 nan 0.000 0.421 61 H N 0.558 119.596 119.070 -0.053 0.000 2.400 61 H HA -0.266 4.292 4.556 0.004 0.000 0.295 61 H C 1.720 177.077 175.328 0.048 0.000 1.118 61 H CA 2.363 58.413 56.048 0.003 0.000 1.256 61 H CB -0.340 29.441 29.762 0.030 0.000 1.365 61 H HN 0.377 nan 8.280 nan 0.000 0.502 62 F N 0.239 120.126 119.950 -0.104 0.000 2.113 62 F HA -0.036 4.482 4.527 -0.015 0.000 0.297 62 F C 2.426 178.150 175.800 -0.126 0.000 1.103 62 F CA 1.729 59.653 58.000 -0.126 0.000 1.248 62 F CB -0.825 38.129 39.000 -0.075 0.000 0.999 62 F HN 0.223 nan 8.300 nan 0.000 0.475 63 A N -0.185 122.520 122.820 -0.191 0.000 1.935 63 A HA -0.019 4.295 4.320 -0.012 0.000 0.214 63 A C 2.092 179.512 177.584 -0.273 0.000 1.178 63 A CA 1.072 52.926 52.037 -0.305 0.000 0.640 63 A CB -0.754 18.163 19.000 -0.139 0.000 0.825 63 A HN 0.489 nan 8.150 nan 0.000 0.447 64 E N -0.146 119.930 120.200 -0.207 0.000 2.085 64 E HA -0.207 4.136 4.350 -0.012 0.000 0.194 64 E C 1.928 178.404 176.600 -0.208 0.000 0.994 64 E CA 1.240 57.533 56.400 -0.177 0.000 0.801 64 E CB -0.069 29.569 29.700 -0.104 0.000 0.743 64 E HN 0.436 nan 8.360 nan 0.000 0.453 65 E N 0.468 120.491 120.200 -0.296 0.000 2.077 65 E HA -0.148 4.195 4.350 -0.012 0.000 0.193 65 E C 2.138 178.598 176.600 -0.234 0.000 0.989 65 E CA 0.837 57.064 56.400 -0.287 0.000 0.800 65 E CB -0.098 29.367 29.700 -0.392 0.000 0.746 65 E HN 0.296 nan 8.360 nan 0.000 0.452 66 L N 0.055 121.113 121.223 -0.276 0.000 2.209 66 L HA -0.066 4.267 4.340 -0.012 0.000 0.207 66 L C 2.307 179.117 176.870 -0.100 0.000 1.094 66 L CA 0.980 55.732 54.840 -0.147 0.000 0.790 66 L CB -0.121 41.776 42.059 -0.272 0.000 0.932 66 L HN 0.069 nan 8.230 nan 0.000 0.447 67 T N -0.691 113.761 114.554 -0.169 0.000 2.904 67 T HA -0.068 4.276 4.350 -0.012 0.000 0.267 67 T C 1.833 176.473 174.700 -0.100 0.000 1.059 67 T CA 1.057 63.093 62.100 -0.108 0.000 1.137 67 T CB -0.314 68.481 68.868 -0.123 0.000 0.879 67 T HN 0.514 nan 8.240 nan 0.000 0.467 68 G N 1.516 110.232 108.800 -0.140 0.000 2.475 68 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.220 68 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.220 68 G C 1.712 176.486 174.900 -0.209 0.000 1.125 68 G CA 0.594 45.608 45.100 -0.144 0.000 0.755 68 G HN 0.439 nan 8.290 nan 0.000 0.565 69 R N -1.698 118.595 120.500 -0.345 0.000 2.167 69 R HA 0.208 4.541 4.340 -0.012 0.000 0.201 69 R C 1.174 177.071 176.300 -0.671 0.000 1.024 69 R CA 0.219 55.962 56.100 -0.595 0.000 1.053 69 R CB 0.105 29.853 30.300 -0.920 0.000 0.987 69 R HN 0.457 nan 8.270 nan 0.000 0.493 70 Y N 1.104 121.328 120.300 -0.126 0.000 2.571 70 Y HA 0.201 4.744 4.550 -0.012 0.000 0.275 70 Y C 1.773 177.599 175.900 -0.123 0.000 1.179 70 Y CA -0.508 57.509 58.100 -0.138 0.000 1.242 70 Y CB 0.096 38.415 38.460 -0.234 0.000 1.126 70 Y HN 0.018 nan 8.280 nan 0.000 0.524 71 R N 0.219 120.713 120.500 -0.011 0.000 2.075 71 R HA -0.027 4.307 4.340 -0.012 0.000 0.226 71 R C 0.496 176.785 176.300 -0.017 0.000 1.114 71 R CA 0.471 56.570 56.100 -0.002 0.000 0.972 71 R CB -0.451 29.860 30.300 0.019 0.000 0.869 71 R HN 0.158 nan 8.270 nan 0.000 0.437 72 E N 2.372 122.558 120.200 -0.025 0.000 2.829 72 E HA -0.167 4.176 4.350 -0.012 0.000 0.264 72 E C -0.419 176.176 176.600 -0.008 0.000 0.922 72 E CA 0.571 56.958 56.400 -0.022 0.000 0.960 72 E CB 0.084 29.765 29.700 -0.031 0.000 0.918 72 E HN 0.379 nan 8.360 nan 0.000 0.497 73 N N 2.474 121.166 118.700 -0.014 0.000 2.696 73 N HA -0.281 4.452 4.740 -0.012 0.000 0.254 73 N C -0.305 175.202 175.510 -0.006 0.000 0.988 73 N CA 0.837 53.881 53.050 -0.010 0.000 0.775 73 N CB -0.431 38.054 38.487 -0.003 0.000 0.933 73 N HN 0.395 nan 8.380 nan 0.000 0.539 74 R N 0.460 120.950 120.500 -0.017 0.000 2.522 74 R HA 0.324 4.657 4.340 -0.012 0.000 0.283 74 R C -2.561 173.708 176.300 -0.051 0.000 1.074 74 R CA -1.299 54.787 56.100 -0.023 0.000 0.925 74 R CB 1.704 31.995 30.300 -0.015 0.000 1.205 74 R HN -0.150 nan 8.270 nan 0.000 0.436 75 P HA 0.172 nan 4.420 nan 0.000 0.271 75 P C 0.406 177.639 177.300 -0.112 0.000 1.244 75 P CA 0.500 63.551 63.100 -0.082 0.000 0.793 75 P CB 0.488 32.154 31.700 -0.057 0.000 0.984 76 G N 0.067 108.766 108.800 -0.169 0.000 2.574 76 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.282 76 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.282 76 G C -1.100 173.617 174.900 -0.305 0.000 1.257 76 G CA -0.068 44.903 45.100 -0.215 0.000 0.956 76 G HN 0.555 nan 8.290 nan 0.000 0.560 77 Y N 0.188 120.466 120.300 -0.036 0.000 2.442 77 Y HA 0.474 5.019 4.550 -0.010 0.000 0.344 77 Y C -1.383 174.453 175.900 -0.105 0.000 0.976 77 Y CA -1.492 56.571 58.100 -0.063 0.000 1.040 77 Y CB 2.533 40.971 38.460 -0.036 0.000 1.228 77 Y HN 0.312 nan 8.280 nan 0.000 0.451 78 P HA -0.002 nan 4.420 nan 0.000 0.217 78 P C -0.486 176.699 177.300 -0.192 0.000 1.154 78 P CA 0.897 63.806 63.100 -0.318 0.000 0.841 78 P CB 0.546 31.872 31.700 -0.623 0.000 0.788 79 A N -0.508 122.240 122.820 -0.120 0.000 2.393 79 A HA 0.711 5.024 4.320 -0.012 0.000 0.306 79 A C -0.970 176.575 177.584 -0.064 0.000 1.050 79 A CA -0.539 51.458 52.037 -0.066 0.000 0.724 79 A CB 0.871 19.747 19.000 -0.205 0.000 1.248 79 A HN -0.056 nan 8.150 nan 0.000 0.424 80 I N 1.488 122.057 120.570 -0.002 0.000 2.533 80 I HA 0.530 4.693 4.170 -0.012 0.000 0.290 80 I C 0.260 176.341 176.117 -0.060 0.000 1.056 80 I CA -0.605 60.664 61.300 -0.051 0.000 1.057 80 I CB 2.310 40.333 38.000 0.040 0.000 1.240 80 I HN 0.722 nan 8.210 nan 0.000 0.423 81 A N 7.872 130.627 122.820 -0.109 0.000 2.444 81 A HA 0.543 4.856 4.320 -0.012 0.000 0.332 81 A C 0.369 177.855 177.584 -0.164 0.000 1.430 81 A CA -0.603 51.364 52.037 -0.117 0.000 0.975 81 A CB -0.274 18.653 19.000 -0.121 0.000 1.147 81 A HN 0.721 nan 8.150 nan 0.000 0.524 82 I N 2.370 122.767 120.570 -0.288 0.000 3.549 82 I HA -0.190 3.973 4.170 -0.012 0.000 0.333 82 I C 0.253 176.329 176.117 -0.068 0.000 1.232 82 I CA 0.622 61.699 61.300 -0.372 0.000 1.557 82 I CB -1.086 36.731 38.000 -0.304 0.000 1.338 82 I HN 0.580 nan 8.210 nan 0.000 0.456 83 S N 5.388 120.998 115.700 -0.149 0.000 2.503 83 S HA 0.250 4.713 4.470 -0.012 0.000 0.317 83 S C 0.001 174.605 174.600 0.005 0.000 1.162 83 S CA -0.634 57.563 58.200 -0.004 0.000 1.124 83 S CB 0.643 63.833 63.200 -0.018 0.000 1.207 83 S HN 0.725 nan 8.310 nan 0.000 0.538 99 D N 0.790 121.138 120.400 -0.087 0.000 2.342 99 D HA 0.146 4.779 4.640 -0.012 0.000 0.221 99 D C 1.476 177.749 176.300 -0.046 0.000 1.101 99 D CA -0.207 53.766 54.000 -0.045 0.000 0.837 99 D CB -0.094 40.698 40.800 -0.013 0.000 0.938 99 D HN 0.469 nan 8.370 nan 0.000 0.508 100 I N -0.737 119.739 120.570 -0.156 0.000 2.315 100 I HA -0.162 4.001 4.170 -0.012 0.000 0.248 100 I C 1.227 177.345 176.117 0.003 0.000 1.117 100 I CA 1.094 62.307 61.300 -0.145 0.000 1.404 100 I CB 0.044 37.860 38.000 -0.307 0.000 1.071 100 I HN -0.107 nan 8.210 nan 0.000 0.419 101 F N 0.021 119.998 119.950 0.045 0.000 2.387 101 F HA -0.094 4.426 4.527 -0.012 0.000 0.294 101 F C 2.791 178.652 175.800 0.101 0.000 1.093 101 F CA 0.557 58.593 58.000 0.060 0.000 1.420 101 F CB -0.292 38.727 39.000 0.032 0.000 1.086 101 F HN 0.136 nan 8.300 nan 0.000 0.531 102 S N 0.770 116.608 115.700 0.230 0.000 2.357 102 S HA -0.127 4.336 4.470 -0.012 0.000 0.221 102 S C 1.926 176.612 174.600 0.144 0.000 1.031 102 S CA 0.440 58.740 58.200 0.167 0.000 0.982 102 S CB -0.592 62.670 63.200 0.103 0.000 0.853 102 S HN 0.270 nan 8.310 nan 0.000 0.458 103 R N -0.205 120.366 120.500 0.120 0.000 2.119 103 R HA -0.141 4.192 4.340 -0.012 0.000 0.246 103 R C 2.246 178.619 176.300 0.121 0.000 1.146 103 R CA 1.962 58.119 56.100 0.095 0.000 0.962 103 R CB -0.664 29.683 30.300 0.078 0.000 0.863 103 R HN 0.527 nan 8.270 nan 0.000 0.442 104 Y N 0.916 121.265 120.300 0.082 0.000 2.070 104 Y HA -0.309 4.235 4.550 -0.009 0.000 0.280 104 Y C 2.371 178.318 175.900 0.079 0.000 1.148 104 Y CA 1.796 59.948 58.100 0.087 0.000 1.125 104 Y CB -0.421 38.111 38.460 0.119 0.000 0.975 104 Y HN -0.204 nan 8.280 nan 0.000 0.492 105 V N 0.578 120.678 119.914 0.309 0.000 2.250 105 V HA -0.424 3.689 4.120 -0.012 0.000 0.253 105 V C 2.011 178.152 176.094 0.079 0.000 1.065 105 V CA 2.511 64.919 62.300 0.181 0.000 1.039 105 V CB -0.892 31.021 31.823 0.150 0.000 0.647 105 V HN 0.498 nan 8.190 nan 0.000 0.446 106 E N 0.524 120.759 120.200 0.057 0.000 2.153 106 E HA -0.166 4.178 4.350 -0.012 0.000 0.194 106 E C 2.266 178.850 176.600 -0.026 0.000 0.988 106 E CA 1.242 57.654 56.400 0.018 0.000 0.811 106 E CB -0.443 29.269 29.700 0.020 0.000 0.746 106 E HN 0.642 nan 8.360 nan 0.000 0.466 107 A N 1.021 123.792 122.820 -0.081 0.000 1.933 107 A HA -0.128 4.185 4.320 -0.012 0.000 0.218 107 A C 2.325 179.811 177.584 -0.164 0.000 1.175 107 A CA 1.964 53.899 52.037 -0.170 0.000 0.628 107 A CB -0.201 18.590 19.000 -0.348 0.000 0.814 107 A HN 0.289 nan 8.150 nan 0.000 0.444 108 V N -4.893 114.939 119.914 -0.136 0.000 3.392 108 V HA 0.476 4.589 4.120 -0.012 0.000 0.285 108 V C 0.911 177.009 176.094 0.006 0.000 1.582 108 V CA 0.305 62.556 62.300 -0.082 0.000 1.034 108 V CB -0.633 31.110 31.823 -0.133 0.000 0.846 108 V HN 0.515 nan 8.190 nan 0.000 0.431 109 G N 0.773 109.590 108.800 0.028 0.000 2.527 109 G HA2 0.614 4.567 3.960 -0.012 0.000 0.248 109 G HA3 0.614 4.567 3.960 -0.012 0.000 0.248 109 G C -0.456 174.467 174.900 0.039 0.000 1.231 109 G CA -0.418 44.716 45.100 0.057 0.000 0.838 109 G HN 0.477 nan 8.290 nan 0.000 0.570 110 R N -0.079 120.449 120.500 0.046 0.000 2.626 110 R HA 0.170 4.503 4.340 -0.012 0.000 0.274 110 R C -0.623 175.700 176.300 0.038 0.000 1.031 110 R CA -0.807 55.315 56.100 0.037 0.000 0.898 110 R CB 2.345 32.668 30.300 0.039 0.000 1.222 110 R HN 0.764 nan 8.270 nan 0.000 0.455 111 E N 0.672 120.889 120.200 0.029 0.000 2.652 111 E HA -0.019 4.324 4.350 -0.012 0.000 0.255 111 E C 0.683 177.300 176.600 0.028 0.000 0.952 111 E CA 1.826 58.242 56.400 0.026 0.000 0.947 111 E CB 0.202 29.913 29.700 0.019 0.000 0.912 111 E HN 0.783 nan 8.360 nan 0.000 0.489 112 G N 3.713 112.529 108.800 0.027 0.000 2.194 112 G HA2 -0.213 3.740 3.960 -0.012 0.000 0.236 112 G HA3 -0.213 3.740 3.960 -0.012 0.000 0.236 112 G C 0.009 174.934 174.900 0.041 0.000 0.987 112 G CA 0.120 45.236 45.100 0.027 0.000 0.635 112 G HN 0.628 nan 8.290 nan 0.000 0.520 113 D N -0.402 120.030 120.400 0.053 0.000 2.451 113 D HA 0.686 5.319 4.640 -0.012 0.000 0.259 113 D C 0.728 177.067 176.300 0.065 0.000 1.201 113 D CA 0.055 54.103 54.000 0.079 0.000 1.028 113 D CB 1.729 42.582 40.800 0.089 0.000 1.095 113 D HN 0.225 nan 8.370 nan 0.000 0.539 114 V N 0.039 120.003 119.914 0.082 0.000 3.156 114 V HA 0.540 4.653 4.120 -0.012 0.000 0.311 114 V C -0.982 175.149 176.094 0.062 0.000 1.208 114 V CA -0.920 61.412 62.300 0.053 0.000 1.063 114 V CB 2.360 34.208 31.823 0.041 0.000 1.098 114 V HN 0.332 nan 8.190 nan 0.000 0.452 115 L N 2.412 123.654 121.223 0.030 0.000 2.504 115 L HA 0.620 4.953 4.340 -0.012 0.000 0.265 115 L C -1.248 175.600 176.870 -0.036 0.000 0.975 115 L CA -0.193 54.656 54.840 0.014 0.000 0.864 115 L CB 1.391 43.461 42.059 0.019 0.000 1.212 115 L HN 0.623 nan 8.230 nan 0.000 0.416 116 L N 5.150 126.333 121.223 -0.067 0.000 2.288 116 L HA 0.818 5.151 4.340 -0.012 0.000 0.283 116 L C 0.279 177.032 176.870 -0.194 0.000 1.072 116 L CA 0.240 54.976 54.840 -0.173 0.000 0.862 116 L CB 0.559 42.425 42.059 -0.322 0.000 1.245 116 L HN 0.725 nan 8.230 nan 0.000 0.432 117 G N 5.813 114.517 108.800 -0.159 0.000 2.348 117 G HA2 0.588 4.542 3.960 -0.012 0.000 0.312 117 G HA3 0.588 4.542 3.960 -0.012 0.000 0.312 117 G C -0.741 174.063 174.900 -0.160 0.000 1.126 117 G CA -0.544 44.464 45.100 -0.154 0.000 0.865 117 G HN 0.564 nan 8.290 nan 0.000 0.474 118 I N 1.306 121.781 120.570 -0.158 0.000 2.406 118 I HA 0.412 4.575 4.170 -0.012 0.000 0.290 118 I C -0.176 175.923 176.117 -0.030 0.000 0.999 118 I CA -0.555 60.653 61.300 -0.153 0.000 1.124 118 I CB 2.233 40.113 38.000 -0.199 0.000 1.289 118 I HN 0.432 nan 8.210 nan 0.000 0.441 119 S N 2.963 118.685 115.700 0.038 0.000 2.737 119 S HA 0.164 4.627 4.470 -0.012 0.000 0.269 119 S C 0.857 175.517 174.600 0.101 0.000 1.150 119 S CA -0.428 57.815 58.200 0.073 0.000 1.077 119 S CB 0.960 64.191 63.200 0.052 0.000 1.075 119 S HN 0.847 nan 8.310 nan 0.000 0.476 120 T N 1.343 115.948 114.554 0.085 0.000 2.803 120 T HA -0.139 4.204 4.350 -0.012 0.000 0.269 120 T C 1.782 176.465 174.700 -0.028 0.000 1.052 120 T CA 1.930 64.028 62.100 -0.003 0.000 1.136 120 T CB -0.482 68.353 68.868 -0.055 0.000 0.864 120 T HN 0.667 nan 8.240 nan 0.000 0.467 121 S N 0.159 115.861 115.700 0.002 0.000 2.501 121 S HA 0.440 4.903 4.470 -0.012 0.000 0.220 121 S C 2.075 176.671 174.600 -0.007 0.000 0.997 121 S CA 0.533 58.730 58.200 -0.006 0.000 0.919 121 S CB -0.496 62.714 63.200 0.018 0.000 0.778 121 S HN 1.315 nan 8.310 nan 0.000 0.523 122 G N 1.849 110.654 108.800 0.009 0.000 2.176 122 G HA2 -0.247 3.706 3.960 -0.012 0.000 0.253 122 G HA3 -0.247 3.706 3.960 -0.012 0.000 0.253 122 G C 0.584 175.498 174.900 0.024 0.000 0.979 122 G CA 0.328 45.435 45.100 0.012 0.000 0.641 122 G HN 0.531 nan 8.290 nan 0.000 0.530 123 N N 0.280 118.996 118.700 0.028 0.000 2.184 123 N HA 0.178 4.911 4.740 -0.012 0.000 0.206 123 N C 0.415 175.946 175.510 0.036 0.000 1.151 123 N CA 0.323 53.392 53.050 0.031 0.000 0.878 123 N CB 0.674 39.178 38.487 0.029 0.000 1.014 123 N HN 0.260 nan 8.380 nan 0.000 0.512 124 S N 1.223 116.950 115.700 0.046 0.000 2.506 124 S HA 0.153 4.616 4.470 -0.012 0.000 0.291 124 S C 1.489 176.124 174.600 0.059 0.000 1.230 124 S CA -0.199 58.037 58.200 0.059 0.000 1.107 124 S CB 0.895 64.149 63.200 0.089 0.000 0.942 124 S HN 0.374 nan 8.310 nan 0.000 0.502 125 A N 5.314 128.156 122.820 0.036 0.000 1.892 125 A HA -0.251 4.062 4.320 -0.012 0.000 0.218 125 A C 1.821 179.427 177.584 0.037 0.000 1.188 125 A CA 2.182 54.234 52.037 0.025 0.000 0.631 125 A CB -0.943 18.058 19.000 0.002 0.000 0.822 125 A HN 0.915 nan 8.150 nan 0.000 0.447 126 N N 0.141 118.857 118.700 0.027 0.000 2.043 126 N HA -0.139 4.594 4.740 -0.012 0.000 0.193 126 N C 1.299 176.946 175.510 0.228 0.000 1.037 126 N CA 1.615 54.686 53.050 0.036 0.000 0.851 126 N CB -0.691 37.636 38.487 -0.267 0.000 1.027 126 N HN 0.183 nan 8.380 nan 0.000 0.422 127 V N 0.869 120.952 119.914 0.282 0.000 2.568 127 V HA -0.184 3.929 4.120 -0.012 0.000 0.253 127 V C 2.070 178.237 176.094 0.121 0.000 1.072 127 V CA 1.399 63.828 62.300 0.214 0.000 1.084 127 V CB -0.643 31.259 31.823 0.131 0.000 0.676 127 V HN 0.339 nan 8.190 nan 0.000 0.469 128 I N -0.977 119.649 120.570 0.094 0.000 2.406 128 I HA -0.141 4.022 4.170 -0.012 0.000 0.249 128 I C 2.480 178.635 176.117 0.064 0.000 1.122 128 I CA 1.264 62.602 61.300 0.063 0.000 1.431 128 I CB -0.254 37.773 38.000 0.046 0.000 1.087 128 I HN 0.174 nan 8.210 nan 0.000 0.424 129 K N 0.734 121.177 120.400 0.072 0.000 2.057 129 K HA -0.086 4.227 4.320 -0.012 0.000 0.206 129 K C 2.280 178.933 176.600 0.088 0.000 1.050 129 K CA 1.286 57.612 56.287 0.065 0.000 0.935 129 K CB -0.200 32.329 32.500 0.048 0.000 0.715 129 K HN 0.276 nan 8.250 nan 0.000 0.439 130 A N 2.131 125.030 122.820 0.132 0.000 1.873 130 A HA -0.201 4.112 4.320 -0.012 0.000 0.218 130 A C 2.075 179.712 177.584 0.089 0.000 1.193 130 A CA 1.558 53.680 52.037 0.141 0.000 0.629 130 A CB -0.744 18.363 19.000 0.178 0.000 0.826 130 A HN 0.197 nan 8.150 nan 0.000 0.447 131 I N -0.266 120.345 120.570 0.069 0.000 2.194 131 I HA -0.310 3.853 4.170 -0.012 0.000 0.246 131 I C 2.902 179.044 176.117 0.042 0.000 1.093 131 I CA 1.513 62.840 61.300 0.045 0.000 1.355 131 I CB -1.239 36.782 38.000 0.035 0.000 1.046 131 I HN 0.383 nan 8.210 nan 0.000 0.413 132 A N 1.289 124.136 122.820 0.045 0.000 1.855 132 A HA -0.063 4.250 4.320 -0.012 0.000 0.215 132 A C 2.629 180.237 177.584 0.041 0.000 1.191 132 A CA 1.971 54.031 52.037 0.038 0.000 0.613 132 A CB -0.835 18.187 19.000 0.036 0.000 0.829 132 A HN 0.437 nan 8.150 nan 0.000 0.442 133 A N -0.243 122.608 122.820 0.052 0.000 1.930 133 A HA 0.197 4.510 4.320 -0.012 0.000 0.217 133 A C 2.485 180.100 177.584 0.051 0.000 1.175 133 A CA 1.985 54.054 52.037 0.053 0.000 0.627 133 A CB -0.990 18.051 19.000 0.068 0.000 0.815 133 A HN 1.046 nan 8.150 nan 0.000 0.443 134 A N 0.043 122.896 122.820 0.055 0.000 1.883 134 A HA -0.205 4.108 4.320 -0.012 0.000 0.217 134 A C 2.189 179.794 177.584 0.035 0.000 1.186 134 A CA 1.666 53.732 52.037 0.047 0.000 0.624 134 A CB -0.502 18.525 19.000 0.046 0.000 0.822 134 A HN 0.408 nan 8.150 nan 0.000 0.444 135 R N 0.076 120.594 120.500 0.029 0.000 2.103 135 R HA -0.138 4.195 4.340 -0.012 0.000 0.242 135 R C 1.836 178.150 176.300 0.023 0.000 1.142 135 R CA 1.443 57.557 56.100 0.023 0.000 0.960 135 R CB -0.980 29.332 30.300 0.020 0.000 0.858 135 R HN 0.681 nan 8.270 nan 0.000 0.439 136 E N 0.568 120.783 120.200 0.025 0.000 2.209 136 E HA -0.145 4.198 4.350 -0.012 0.000 0.196 136 E C 1.305 177.919 176.600 0.022 0.000 0.993 136 E CA 0.829 57.242 56.400 0.022 0.000 0.819 136 E CB 0.120 29.834 29.700 0.024 0.000 0.745 136 E HN 0.153 nan 8.360 nan 0.000 0.477 137 K N -0.613 119.803 120.400 0.027 0.000 2.404 137 K HA 0.067 4.380 4.320 -0.012 0.000 0.194 137 K C 0.789 177.404 176.600 0.024 0.000 1.023 137 K CA 0.525 56.828 56.287 0.026 0.000 1.094 137 K CB 0.864 33.385 32.500 0.034 0.000 0.841 137 K HN 0.215 nan 8.250 nan 0.000 0.523 138 G N 2.181 110.994 108.800 0.022 0.000 2.225 138 G HA2 -0.271 3.682 3.960 -0.012 0.000 0.264 138 G HA3 -0.271 3.682 3.960 -0.012 0.000 0.264 138 G C -0.074 174.838 174.900 0.020 0.000 1.060 138 G CA 0.194 45.304 45.100 0.018 0.000 0.833 138 G HN 0.209 nan 8.290 nan 0.000 0.498 139 M N -0.238 119.376 119.600 0.024 0.000 2.436 139 M HA 0.494 4.967 4.480 -0.012 0.000 0.331 139 M C 0.309 176.620 176.300 0.018 0.000 1.135 139 M CA -1.040 54.276 55.300 0.026 0.000 0.987 139 M CB 1.525 34.147 32.600 0.038 0.000 1.687 139 M HN -0.113 nan 8.290 nan 0.000 0.445 140 K N 1.611 122.018 120.400 0.011 0.000 2.168 140 K HA 0.555 4.868 4.320 -0.012 0.000 0.258 140 K C -0.917 175.683 176.600 -0.001 0.000 1.010 140 K CA -0.331 55.956 56.287 0.001 0.000 0.929 140 K CB 0.878 33.371 32.500 -0.011 0.000 0.998 140 K HN 0.464 nan 8.250 nan 0.000 0.479 141 V N 3.517 123.426 119.914 -0.008 0.000 2.577 141 V HA 0.471 4.584 4.120 -0.012 0.000 0.303 141 V C -0.329 175.747 176.094 -0.029 0.000 1.042 141 V CA -0.763 61.528 62.300 -0.014 0.000 0.872 141 V CB 1.734 33.554 31.823 -0.005 0.000 0.998 141 V HN 0.545 nan 8.190 nan 0.000 0.423 142 I N 4.263 124.801 120.570 -0.053 0.000 2.466 142 I HA 0.577 4.740 4.170 -0.012 0.000 0.289 142 I C -0.017 176.038 176.117 -0.103 0.000 1.026 142 I CA -0.297 60.958 61.300 -0.074 0.000 1.078 142 I CB 2.536 40.478 38.000 -0.098 0.000 1.249 142 I HN 0.735 nan 8.210 nan 0.000 0.429 143 T N 4.549 119.051 114.554 -0.088 0.000 2.912 143 T HA 0.709 5.052 4.350 -0.012 0.000 0.288 143 T C -0.631 173.993 174.700 -0.127 0.000 1.030 143 T CA -0.873 61.166 62.100 -0.102 0.000 1.020 143 T CB 1.944 70.781 68.868 -0.051 0.000 1.056 143 T HN 0.307 nan 8.240 nan 0.000 0.480 144 L N 3.184 124.288 121.223 -0.198 0.000 2.316 144 L HA 0.600 4.933 4.340 -0.012 0.000 0.280 144 L C 0.425 177.292 176.870 -0.006 0.000 1.006 144 L CA -0.723 53.945 54.840 -0.287 0.000 0.836 144 L CB 1.480 43.040 42.059 -0.833 0.000 1.221 144 L HN 1.106 nan 8.230 nan 0.000 0.418 145 T N -0.478 114.216 114.554 0.234 0.000 2.693 145 T HA 0.926 5.270 4.350 -0.012 0.000 0.278 145 T C -0.133 174.606 174.700 0.065 0.000 0.994 145 T CA -0.663 61.533 62.100 0.159 0.000 1.033 145 T CB 2.575 71.473 68.868 0.051 0.000 1.342 145 T HN 0.630 nan 8.240 nan 0.000 0.538 146 G N -1.193 107.569 108.800 -0.062 0.000 2.649 146 G HA2 0.612 4.565 3.960 -0.012 0.000 0.290 146 G HA3 0.612 4.565 3.960 -0.012 0.000 0.290 146 G C -0.970 173.769 174.900 -0.267 0.000 1.426 146 G CA -0.654 44.337 45.100 -0.182 0.000 0.794 146 G HN 0.922 nan 8.290 nan 0.000 0.483 147 K N -1.458 118.632 120.400 -0.517 0.000 1.939 147 K HA -0.264 4.049 4.320 -0.012 0.000 0.165 147 K C 1.120 177.259 176.600 -0.769 0.000 1.508 147 K CA 1.883 57.532 56.287 -1.063 0.000 0.525 147 K CB -0.744 31.419 32.500 -0.561 0.000 0.615 147 K HN 0.728 nan 8.250 nan 0.000 0.888 148 D N 0.560 120.771 120.400 -0.314 0.000 2.363 148 D HA 0.097 4.731 4.640 -0.012 0.000 0.220 148 D C 1.051 177.357 176.300 0.011 0.000 0.994 148 D CA 1.046 55.085 54.000 0.065 0.000 0.890 148 D CB -0.011 40.933 40.800 0.239 0.000 0.906 148 D HN 0.914 nan 8.370 nan 0.000 0.530 149 G N -0.209 108.561 108.800 -0.051 0.000 2.149 149 G HA2 -0.081 3.872 3.960 -0.012 0.000 0.235 149 G HA3 -0.081 3.872 3.960 -0.012 0.000 0.235 149 G C 0.942 175.848 174.900 0.010 0.000 1.018 149 G CA 0.388 45.479 45.100 -0.015 0.000 0.728 149 G HN 0.849 nan 8.290 nan 0.000 0.508 150 G N 0.231 109.040 108.800 0.014 0.000 2.503 150 G HA2 -0.354 3.599 3.960 -0.012 0.000 0.672 150 G HA3 -0.354 3.599 3.960 -0.012 0.000 0.672 150 G C 1.136 176.054 174.900 0.030 0.000 1.398 150 G CA 1.397 46.514 45.100 0.027 0.000 0.914 150 G HN 1.045 nan 8.290 nan 0.000 0.509 151 K N -0.561 119.857 120.400 0.029 0.000 2.360 151 K HA 0.119 4.432 4.320 -0.012 0.000 0.201 151 K C 2.702 179.318 176.600 0.026 0.000 1.046 151 K CA 1.602 57.905 56.287 0.028 0.000 0.945 151 K CB -0.118 32.398 32.500 0.027 0.000 0.750 151 K HN 0.454 nan 8.250 nan 0.000 0.464 152 M N 0.196 119.811 119.600 0.025 0.000 2.447 152 M HA 0.075 4.548 4.480 -0.012 0.000 0.264 152 M C 0.416 176.729 176.300 0.021 0.000 1.095 152 M CA 0.006 55.320 55.300 0.023 0.000 1.125 152 M CB 0.145 32.758 32.600 0.022 0.000 1.389 152 M HN -0.018 nan 8.290 nan 0.000 0.459 153 A N 1.587 124.421 122.820 0.023 0.000 2.568 153 A HA 0.191 4.504 4.320 -0.012 0.000 0.273 153 A C 1.453 179.051 177.584 0.024 0.000 0.978 153 A CA 0.933 52.985 52.037 0.025 0.000 0.946 153 A CB -1.284 17.735 19.000 0.032 0.000 0.842 153 A HN 0.923 nan 8.150 nan 0.000 0.484 154 G N 2.156 110.970 108.800 0.022 0.000 2.160 154 G HA2 -0.261 3.692 3.960 -0.012 0.000 0.251 154 G HA3 -0.261 3.692 3.960 -0.012 0.000 0.251 154 G C 0.779 175.689 174.900 0.016 0.000 1.008 154 G CA 1.299 46.411 45.100 0.019 0.000 0.724 154 G HN 2.116 nan 8.290 nan 0.000 0.514 155 T N -3.085 111.478 114.554 0.015 0.000 3.065 155 T HA 0.654 4.997 4.350 -0.012 0.000 0.252 155 T C 1.209 175.915 174.700 0.010 0.000 1.099 155 T CA 1.294 63.403 62.100 0.014 0.000 1.063 155 T CB 0.651 69.529 68.868 0.017 0.000 0.948 155 T HN 1.566 nan 8.240 nan 0.000 0.506 156 A N 1.197 124.021 122.820 0.007 0.000 2.293 156 A HA 0.472 4.786 4.320 -0.012 0.000 0.302 156 A C 0.877 178.461 177.584 -0.000 0.000 1.119 156 A CA -0.617 51.420 52.037 -0.001 0.000 0.823 156 A CB 0.540 19.536 19.000 -0.007 0.000 1.097 156 A HN 0.194 nan 8.150 nan 0.000 0.491 157 D N 0.032 120.429 120.400 -0.005 0.000 2.310 157 D HA 0.038 4.671 4.640 -0.012 0.000 0.212 157 D C -0.178 176.120 176.300 -0.004 0.000 0.965 157 D CA 1.602 55.599 54.000 -0.004 0.000 0.879 157 D CB 0.122 40.917 40.800 -0.009 0.000 0.921 157 D HN 0.463 nan 8.370 nan 0.000 0.510 158 I N 0.923 121.489 120.570 -0.008 0.000 2.622 158 I HA 0.067 4.230 4.170 -0.012 0.000 0.283 158 I C -0.591 175.524 176.117 -0.005 0.000 1.202 158 I CA -0.442 60.856 61.300 -0.003 0.000 1.075 158 I CB 2.580 40.574 38.000 -0.009 0.000 1.274 158 I HN -0.260 nan 8.210 nan 0.000 0.450 159 E N 7.050 127.256 120.200 0.011 0.000 2.216 159 E HA 0.594 4.937 4.350 -0.012 0.000 0.279 159 E C -1.203 175.420 176.600 0.039 0.000 0.997 159 E CA -0.598 55.810 56.400 0.014 0.000 0.817 159 E CB 1.741 31.453 29.700 0.020 0.000 1.096 159 E HN 0.522 nan 8.360 nan 0.000 0.393 160 I N 4.947 125.546 120.570 0.048 0.000 2.437 160 I HA 0.309 4.472 4.170 -0.012 0.000 0.279 160 I C -0.080 176.120 176.117 0.137 0.000 1.028 160 I CA -0.466 60.900 61.300 0.111 0.000 1.142 160 I CB 1.161 39.211 38.000 0.082 0.000 1.266 160 I HN 0.380 nan 8.210 nan 0.000 0.461 161 R N 5.056 125.654 120.500 0.163 0.000 2.407 161 R HA 0.658 4.991 4.340 -0.012 0.000 0.303 161 R C -1.297 175.092 176.300 0.149 0.000 0.981 161 R CA -0.549 55.619 56.100 0.114 0.000 0.905 161 R CB 1.955 32.294 30.300 0.065 0.000 1.099 161 R HN 0.311 nan 8.270 nan 0.000 0.459 162 V N 6.803 126.728 119.914 0.019 0.000 2.328 162 V HA 0.279 4.392 4.120 -0.012 0.000 0.278 162 V C -1.828 174.253 176.094 -0.022 0.000 1.021 162 V CA -1.796 60.499 62.300 -0.009 0.000 0.838 162 V CB 1.769 33.456 31.823 -0.227 0.000 0.999 162 V HN 0.790 nan 8.190 nan 0.000 0.447 163 P HA 0.053 nan 4.420 nan 0.000 0.237 163 P C -0.508 176.848 177.300 0.093 0.000 1.701 163 P CA 0.317 63.469 63.100 0.087 0.000 0.955 163 P CB -0.392 31.419 31.700 0.187 0.000 1.937 164 H N -0.276 118.658 119.070 -0.227 0.000 2.572 164 H HA 0.456 5.008 4.556 -0.007 0.000 0.359 164 H C -0.443 174.677 175.328 -0.348 0.000 1.134 164 H CA -0.682 55.281 56.048 -0.142 0.000 1.187 164 H CB 1.062 30.754 29.762 -0.117 0.000 1.597 164 H HN -0.097 nan 8.280 nan 0.000 0.524 165 F N 2.276 121.860 119.950 -0.610 0.000 2.729 165 F HA 0.356 4.877 4.527 -0.011 0.000 0.315 165 F C 1.274 176.857 175.800 -0.363 0.000 1.102 165 F CA 0.302 58.099 58.000 -0.338 0.000 1.204 165 F CB 0.989 39.866 39.000 -0.205 0.000 1.052 165 F HN 0.614 nan 8.300 nan 0.000 0.551 166 G N -1.019 107.477 108.800 -0.508 0.000 2.945 166 G HA2 0.208 4.161 3.960 -0.012 0.000 0.156 166 G HA3 0.208 4.161 3.960 -0.012 0.000 0.156 166 G C -0.495 174.487 174.900 0.136 0.000 1.375 166 G CA -0.512 44.495 45.100 -0.156 0.000 1.039 166 G HN 0.066 nan 8.290 nan 0.000 0.586 167 Y N 0.156 120.556 120.300 0.167 0.000 2.607 167 Y HA 0.165 4.707 4.550 -0.013 0.000 0.348 167 Y C 2.076 178.025 175.900 0.081 0.000 1.261 167 Y CA -0.285 57.875 58.100 0.101 0.000 1.480 167 Y CB 0.791 39.290 38.460 0.065 0.000 1.358 167 Y HN 0.440 nan 8.280 nan 0.000 0.630 168 A N 1.446 124.380 122.820 0.190 0.000 1.902 168 A HA -0.241 4.072 4.320 -0.012 0.000 0.217 168 A C 1.608 179.163 177.584 -0.049 0.000 1.181 168 A CA 1.831 53.890 52.037 0.036 0.000 0.623 168 A CB -0.684 18.315 19.000 -0.000 0.000 0.818 168 A HN 0.966 nan 8.150 nan 0.000 0.443 169 D N -0.173 120.215 120.400 -0.020 0.000 3.146 169 D HA -0.283 4.350 4.640 -0.012 0.000 0.362 169 D C 1.872 178.075 176.300 -0.161 0.000 1.082 169 D CA 2.194 56.155 54.000 -0.065 0.000 1.135 169 D CB -0.484 40.316 40.800 -0.001 0.000 1.068 169 D HN 0.380 nan 8.370 nan 0.000 0.500 170 R N 0.038 120.370 120.500 -0.280 0.000 2.120 170 R HA -0.032 4.301 4.340 -0.012 0.000 0.234 170 R C 2.621 178.663 176.300 -0.431 0.000 1.123 170 R CA 0.704 56.536 56.100 -0.446 0.000 0.975 170 R CB -0.627 29.171 30.300 -0.837 0.000 0.866 170 R HN 0.460 nan 8.270 nan 0.000 0.446 171 I N 0.594 120.922 120.570 -0.403 0.000 2.333 171 I HA -0.193 3.970 4.170 -0.012 0.000 0.246 171 I C 2.834 178.657 176.117 -0.490 0.000 1.106 171 I CA 0.724 61.755 61.300 -0.448 0.000 1.411 171 I CB -0.508 37.228 38.000 -0.439 0.000 1.082 171 I HN 0.069 nan 8.210 nan 0.000 0.420 172 Q N 2.084 121.700 119.800 -0.307 0.000 2.029 172 Q HA -0.295 4.038 4.340 -0.012 0.000 0.209 172 Q C 1.928 177.845 176.000 -0.137 0.000 0.999 172 Q CA 2.261 57.963 55.803 -0.169 0.000 0.857 172 Q CB -0.297 28.388 28.738 -0.089 0.000 0.926 172 Q HN 0.548 nan 8.270 nan 0.000 0.415 173 E N -0.218 119.890 120.200 -0.154 0.000 2.253 173 E HA -0.208 4.135 4.350 -0.012 0.000 0.202 173 E C 1.927 178.439 176.600 -0.147 0.000 1.014 173 E CA 1.295 57.616 56.400 -0.132 0.000 0.823 173 E CB -0.066 29.561 29.700 -0.122 0.000 0.736 173 E HN 0.405 nan 8.360 nan 0.000 0.478 174 I N -0.369 120.072 120.570 -0.214 0.000 2.731 174 I HA -0.106 4.057 4.170 -0.012 0.000 0.260 174 I C 2.061 178.055 176.117 -0.205 0.000 1.138 174 I CA 1.028 62.166 61.300 -0.270 0.000 1.461 174 I CB -1.294 36.421 38.000 -0.476 0.000 1.128 174 I HN 0.205 nan 8.210 nan 0.000 0.438 175 H N 0.343 119.243 119.070 -0.284 0.000 2.325 175 H HA -0.253 4.294 4.556 -0.014 0.000 0.293 175 H C 2.218 177.418 175.328 -0.214 0.000 1.106 175 H CA 1.625 57.529 56.048 -0.239 0.000 1.247 175 H CB 0.220 29.864 29.762 -0.196 0.000 1.359 175 H HN 0.139 nan 8.280 nan 0.000 0.488 176 I N 1.563 122.069 120.570 -0.107 0.000 2.202 176 I HA -0.215 3.948 4.170 -0.012 0.000 0.242 176 I C 1.862 177.788 176.117 -0.318 0.000 1.091 176 I CA 1.522 62.670 61.300 -0.252 0.000 1.368 176 I CB -0.326 37.511 38.000 -0.272 0.000 1.058 176 I HN 0.093 nan 8.210 nan 0.000 0.410 177 K N -0.426 119.882 120.400 -0.155 0.000 2.063 177 K HA -0.132 4.181 4.320 -0.012 0.000 0.208 177 K C 2.031 178.645 176.600 0.024 0.000 1.048 177 K CA 1.692 57.972 56.287 -0.011 0.000 0.928 177 K CB -0.482 32.027 32.500 0.016 0.000 0.713 177 K HN 0.240 nan 8.250 nan 0.000 0.442 178 V N 2.025 121.914 119.914 -0.042 0.000 2.287 178 V HA -0.265 3.848 4.120 -0.012 0.000 0.248 178 V C 2.220 178.337 176.094 0.037 0.000 1.053 178 V CA 1.721 64.023 62.300 0.004 0.000 1.027 178 V CB -0.441 31.346 31.823 -0.060 0.000 0.646 178 V HN 0.287 nan 8.190 nan 0.000 0.447 179 I N -0.891 119.666 120.570 -0.021 0.000 2.179 179 I HA -0.266 3.897 4.170 -0.012 0.000 0.242 179 I C 2.390 178.646 176.117 0.231 0.000 1.088 179 I CA 1.833 63.166 61.300 0.055 0.000 1.357 179 I CB -0.726 37.287 38.000 0.021 0.000 1.051 179 I HN 0.429 nan 8.210 nan 0.000 0.409 180 H N 0.910 120.064 119.070 0.139 0.000 2.306 180 H HA -0.264 4.278 4.556 -0.024 0.000 0.289 180 H C 2.396 177.790 175.328 0.111 0.000 1.081 180 H CA 2.007 58.134 56.048 0.133 0.000 1.163 180 H CB -0.255 29.572 29.762 0.108 0.000 1.357 180 H HN 0.238 nan 8.280 nan 0.000 0.524 181 I N 0.675 121.385 120.570 0.233 0.000 2.264 181 I HA -0.287 3.876 4.170 -0.012 0.000 0.248 181 I C 2.370 178.575 176.117 0.147 0.000 1.111 181 I CA 0.909 62.304 61.300 0.158 0.000 1.382 181 I CB -0.278 37.804 38.000 0.138 0.000 1.060 181 I HN 0.243 nan 8.210 nan 0.000 0.418 182 L N 0.262 121.580 121.223 0.157 0.000 2.079 182 L HA -0.240 4.093 4.340 -0.012 0.000 0.210 182 L C 2.501 179.481 176.870 0.184 0.000 1.081 182 L CA 1.508 56.443 54.840 0.159 0.000 0.752 182 L CB -0.409 41.755 42.059 0.175 0.000 0.896 182 L HN 0.253 nan 8.230 nan 0.000 0.433 183 I N -0.880 119.811 120.570 0.201 0.000 2.252 183 I HA -0.290 3.873 4.170 -0.012 0.000 0.245 183 I C 2.588 178.788 176.117 0.139 0.000 1.102 183 I CA 1.132 62.535 61.300 0.172 0.000 1.385 183 I CB -0.148 37.931 38.000 0.130 0.000 1.064 183 I HN 0.308 nan 8.210 nan 0.000 0.414 184 Q N 0.490 120.359 119.800 0.116 0.000 2.020 184 Q HA -0.189 4.144 4.340 -0.012 0.000 0.202 184 Q C 2.383 178.440 176.000 0.094 0.000 0.982 184 Q CA 1.573 57.431 55.803 0.091 0.000 0.838 184 Q CB -0.181 28.603 28.738 0.076 0.000 0.899 184 Q HN 0.479 nan 8.270 nan 0.000 0.423 185 L N 0.357 121.635 121.223 0.093 0.000 2.042 185 L HA -0.231 4.102 4.340 -0.012 0.000 0.210 185 L C 2.371 179.286 176.870 0.075 0.000 1.076 185 L CA 1.051 55.936 54.840 0.075 0.000 0.749 185 L CB -0.626 41.473 42.059 0.066 0.000 0.893 185 L HN 0.311 nan 8.230 nan 0.000 0.432 186 I N 0.024 120.650 120.570 0.094 0.000 2.194 186 I HA -0.330 3.833 4.170 -0.012 0.000 0.246 186 I C 2.631 178.828 176.117 0.134 0.000 1.093 186 I CA 1.541 62.894 61.300 0.088 0.000 1.355 186 I CB -0.315 37.768 38.000 0.139 0.000 1.046 186 I HN 0.350 nan 8.210 nan 0.000 0.413 187 E N 2.008 122.318 120.200 0.183 0.000 2.012 187 E HA -0.260 4.083 4.350 -0.012 0.000 0.197 187 E C 2.050 178.732 176.600 0.136 0.000 1.007 187 E CA 1.841 58.366 56.400 0.209 0.000 0.816 187 E CB -0.178 29.611 29.700 0.149 0.000 0.762 187 E HN 0.277 nan 8.360 nan 0.000 0.451 188 K N 0.112 120.565 120.400 0.090 0.000 2.218 188 K HA -0.175 4.138 4.320 -0.012 0.000 0.205 188 K C 2.116 178.746 176.600 0.051 0.000 1.046 188 K CA 1.341 57.666 56.287 0.062 0.000 0.933 188 K CB -0.097 32.433 32.500 0.049 0.000 0.728 188 K HN 0.250 nan 8.250 nan 0.000 0.454 189 E N -0.086 120.142 120.200 0.048 0.000 2.208 189 E HA -0.077 4.266 4.350 -0.012 0.000 0.193 189 E C 1.832 178.449 176.600 0.028 0.000 0.988 189 E CA 0.784 57.198 56.400 0.023 0.000 0.828 189 E CB 0.156 29.853 29.700 -0.004 0.000 0.763 189 E HN 0.258 nan 8.360 nan 0.000 0.478 190 M N 0.019 119.657 119.600 0.064 0.000 2.325 190 M HA -0.055 4.418 4.480 -0.012 0.000 0.265 190 M C 2.275 178.629 176.300 0.090 0.000 1.094 190 M CA 0.594 55.938 55.300 0.072 0.000 1.161 190 M CB -0.843 31.833 32.600 0.127 0.000 1.358 190 M HN -0.003 nan 8.290 nan 0.000 0.446 191 V N -0.737 119.238 119.914 0.102 0.000 3.546 191 V HA -0.018 4.095 4.120 -0.012 0.000 0.272 191 V C 0.848 176.971 176.094 0.049 0.000 1.228 191 V CA 0.613 62.958 62.300 0.075 0.000 1.184 191 V CB -1.346 30.517 31.823 0.066 0.000 0.886 191 V HN 0.316 nan 8.190 nan 0.000 0.508 192 K N 0.000 120.425 120.400 0.042 0.000 2.780 192 K HA 0.000 4.313 4.320 -0.012 0.000 0.191 192 K CA 0.000 56.303 56.287 0.027 0.000 0.838 192 K CB 0.000 32.514 32.500 0.022 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543