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 1u6h_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPVFHTRTIE SILEPVAQQI SHLVIMHEEG EVDGKAIPDL TAPVSAVQAA DATA SEQUENCE VSNLVRVGKE TVQTTEDQIL KRDMPPAFIK VENACTKLVR AAQMLQADPY DATA SEQUENCE SVPARDYLID GSRGILSGTS DLLLTFDEAE VRKIIRVCKG ILEYLTVAEV DATA SEQUENCE VETMEDLVTY TKNLGPGMTK MAKMIDERQQ ELTHQEHRVM LVNSMNTVKE DATA SEQUENCE LLPVLISAMK IFVTTKNTKS QGIEEALKNR NFTVEKMSAE INEIIRVLQL DATA SEQUENCE TS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.205 176.300 -0.159 0.000 1.140 0 M CA 0.000 55.224 55.300 -0.127 0.000 0.988 0 M CB 0.000 32.571 32.600 -0.049 0.000 1.302 1 P HA 0.508 nan 4.420 nan 0.000 0.282 1 P C -0.770 176.367 177.300 -0.273 0.000 1.259 1 P CA -0.363 62.650 63.100 -0.145 0.000 0.826 1 P CB 1.146 32.808 31.700 -0.064 0.000 1.064 2 V N 1.175 120.996 119.914 -0.155 0.000 2.720 2 V HA -0.099 4.019 4.120 -0.004 0.000 0.307 2 V C 0.576 176.595 176.094 -0.125 0.000 1.071 2 V CA 0.294 62.490 62.300 -0.173 0.000 1.199 2 V CB -0.934 30.820 31.823 -0.113 0.000 0.900 2 V HN 0.380 nan 8.190 nan 0.000 0.494 3 F N 5.836 125.854 119.950 0.114 0.000 2.556 3 F HA 0.204 4.732 4.527 0.001 0.000 0.344 3 F C 1.394 177.320 175.800 0.209 0.000 1.255 3 F CA 0.446 58.544 58.000 0.162 0.000 1.091 3 F CB -0.801 38.267 39.000 0.113 0.000 1.325 3 F HN 0.791 nan 8.300 nan 0.000 0.627 4 H N 0.721 119.974 119.070 0.304 0.000 1.457 4 H HA -0.374 4.178 4.556 -0.005 0.000 0.090 4 H C 0.828 176.286 175.328 0.216 0.000 0.979 4 H CA 1.961 58.169 56.048 0.268 0.000 1.900 4 H CB -0.886 29.012 29.762 0.226 0.000 2.256 4 H HN 0.558 nan 8.280 nan 0.000 0.961 5 T N -2.874 111.697 114.554 0.029 0.000 2.916 5 T HA 0.601 4.949 4.350 -0.004 0.000 0.292 5 T C 1.025 175.756 174.700 0.053 0.000 1.064 5 T CA -0.278 61.794 62.100 -0.047 0.000 1.011 5 T CB 2.192 70.995 68.868 -0.109 0.000 1.152 5 T HN 0.412 nan 8.240 nan 0.000 0.510 6 R N -0.068 120.449 120.500 0.028 0.000 2.115 6 R HA -0.003 4.335 4.340 -0.004 0.000 0.230 6 R C 2.337 178.659 176.300 0.036 0.000 1.111 6 R CA 1.786 57.908 56.100 0.037 0.000 0.976 6 R CB -0.724 29.589 30.300 0.022 0.000 0.870 6 R HN 0.731 nan 8.270 nan 0.000 0.445 7 T N 1.118 115.693 114.554 0.034 0.000 2.737 7 T HA -0.048 4.299 4.350 -0.004 0.000 0.265 7 T C 1.865 176.573 174.700 0.013 0.000 1.038 7 T CA 1.036 63.155 62.100 0.031 0.000 1.144 7 T CB -0.094 68.805 68.868 0.052 0.000 0.866 7 T HN 0.118 nan 8.240 nan 0.000 0.434 8 I N 0.993 121.585 120.570 0.037 0.000 2.163 8 I HA -0.181 3.987 4.170 -0.004 0.000 0.243 8 I C 2.762 178.788 176.117 -0.151 0.000 1.085 8 I CA 1.475 62.764 61.300 -0.020 0.000 1.347 8 I CB -0.342 37.733 38.000 0.125 0.000 1.044 8 I HN 0.344 nan 8.210 nan 0.000 0.408 9 E N 0.629 120.842 120.200 0.021 0.000 2.204 9 E HA -0.200 4.148 4.350 -0.004 0.000 0.194 9 E C 2.093 178.702 176.600 0.014 0.000 0.989 9 E CA 1.412 57.872 56.400 0.100 0.000 0.824 9 E CB 0.129 29.968 29.700 0.232 0.000 0.756 9 E HN 0.504 nan 8.360 nan 0.000 0.477 10 S N -0.794 114.899 115.700 -0.012 0.000 2.524 10 S HA 0.081 4.548 4.470 -0.004 0.000 0.216 10 S C 1.781 176.354 174.600 -0.045 0.000 0.987 10 S CA -0.178 58.017 58.200 -0.008 0.000 0.909 10 S CB -0.014 63.188 63.200 0.004 0.000 0.781 10 S HN 0.226 nan 8.310 nan 0.000 0.521 11 I N 0.367 120.882 120.570 -0.093 0.000 2.339 11 I HA 0.068 4.236 4.170 -0.004 0.000 0.245 11 I C 1.656 177.683 176.117 -0.149 0.000 1.096 11 I CA 0.718 61.953 61.300 -0.107 0.000 1.408 11 I CB 0.046 37.981 38.000 -0.108 0.000 1.092 11 I HN 0.275 nan 8.210 nan 0.000 0.423 12 L N -0.140 120.906 121.223 -0.295 0.000 2.513 12 L HA 0.048 4.386 4.340 -0.004 0.000 0.222 12 L C 2.103 178.881 176.870 -0.153 0.000 1.096 12 L CA 1.103 55.724 54.840 -0.364 0.000 0.857 12 L CB -0.642 40.850 42.059 -0.946 0.000 1.026 12 L HN 0.093 nan 8.230 nan 0.000 0.469 13 E N 0.404 120.573 120.200 -0.051 0.000 2.047 13 E HA -0.125 4.223 4.350 -0.004 0.000 0.191 13 E C -0.605 176.056 176.600 0.102 0.000 0.987 13 E CA 1.343 57.836 56.400 0.155 0.000 0.799 13 E CB -0.918 28.885 29.700 0.172 0.000 0.752 13 E HN 0.214 nan 8.360 nan 0.000 0.449 14 P HA -0.188 nan 4.420 nan 0.000 0.214 14 P C 1.434 178.764 177.300 0.050 0.000 1.163 14 P CA 1.733 64.858 63.100 0.040 0.000 0.889 14 P CB -0.076 31.636 31.700 0.019 0.000 0.790 15 V N 0.270 120.207 119.914 0.037 0.000 2.255 15 V HA -0.295 3.822 4.120 -0.004 0.000 0.247 15 V C 2.507 178.651 176.094 0.083 0.000 1.051 15 V CA 2.408 64.737 62.300 0.048 0.000 1.018 15 V CB -2.059 29.779 31.823 0.026 0.000 0.641 15 V HN 0.114 nan 8.190 nan 0.000 0.445 16 A N -0.032 122.864 122.820 0.127 0.000 1.933 16 A HA -0.294 4.023 4.320 -0.004 0.000 0.218 16 A C 2.219 179.878 177.584 0.126 0.000 1.175 16 A CA 2.277 54.415 52.037 0.168 0.000 0.628 16 A CB -0.555 18.636 19.000 0.317 0.000 0.814 16 A HN 0.612 nan 8.150 nan 0.000 0.444 17 Q N -0.034 119.833 119.800 0.113 0.000 1.967 17 Q HA -0.230 4.108 4.340 -0.004 0.000 0.202 17 Q C 2.086 178.144 176.000 0.097 0.000 0.985 17 Q CA 2.582 58.436 55.803 0.086 0.000 0.839 17 Q CB -0.756 28.020 28.738 0.063 0.000 0.906 17 Q HN 0.662 nan 8.270 nan 0.000 0.423 18 Q N -0.184 119.674 119.800 0.097 0.000 2.077 18 Q HA -0.160 4.177 4.340 -0.004 0.000 0.206 18 Q C 2.184 178.257 176.000 0.121 0.000 0.989 18 Q CA 2.182 58.058 55.803 0.121 0.000 0.853 18 Q CB -0.304 28.488 28.738 0.090 0.000 0.907 18 Q HN 0.528 nan 8.270 nan 0.000 0.418 19 I N -0.169 120.457 120.570 0.094 0.000 2.151 19 I HA -0.346 3.821 4.170 -0.004 0.000 0.243 19 I C 2.152 178.323 176.117 0.089 0.000 1.080 19 I CA 1.267 62.616 61.300 0.081 0.000 1.339 19 I CB -0.284 37.761 38.000 0.076 0.000 1.039 19 I HN 0.145 nan 8.210 nan 0.000 0.409 20 S N -1.053 114.707 115.700 0.101 0.000 2.399 20 S HA -0.240 4.228 4.470 -0.004 0.000 0.231 20 S C 1.846 176.523 174.600 0.129 0.000 1.022 20 S CA 1.096 59.352 58.200 0.094 0.000 0.983 20 S CB -0.559 62.688 63.200 0.080 0.000 0.803 20 S HN 0.552 nan 8.310 nan 0.000 0.480 21 H N 0.838 119.923 119.070 0.025 0.000 2.261 21 H HA -0.011 4.543 4.556 -0.004 0.000 0.301 21 H C 2.364 177.703 175.328 0.019 0.000 1.067 21 H CA 1.479 57.536 56.048 0.016 0.000 1.297 21 H CB -0.319 29.451 29.762 0.013 0.000 1.377 21 H HN 0.278 nan 8.280 nan 0.000 0.492 22 L N 1.161 122.361 121.223 -0.038 0.000 2.089 22 L HA -0.191 4.147 4.340 -0.004 0.000 0.213 22 L C 2.100 178.961 176.870 -0.015 0.000 1.079 22 L CA 1.184 55.968 54.840 -0.094 0.000 0.758 22 L CB -0.394 41.664 42.059 -0.001 0.000 0.891 22 L HN 0.150 nan 8.230 nan 0.000 0.433 23 V N -0.190 119.740 119.914 0.027 0.000 2.271 23 V HA -0.343 3.775 4.120 -0.004 0.000 0.221 23 V C 2.198 178.307 176.094 0.026 0.000 0.991 23 V CA 1.933 64.257 62.300 0.041 0.000 1.008 23 V CB -0.547 31.304 31.823 0.047 0.000 0.653 23 V HN 0.453 nan 8.190 nan 0.000 0.473 24 I N -1.439 119.151 120.570 0.033 0.000 3.363 24 I HA -0.516 3.651 4.170 -0.004 0.000 0.192 24 I C 2.262 178.377 176.117 -0.004 0.000 0.778 24 I CA 2.622 63.940 61.300 0.030 0.000 1.105 24 I CB -0.376 37.666 38.000 0.070 0.000 0.877 24 I HN 0.392 nan 8.210 nan 0.000 0.324 25 M N -1.401 118.161 119.600 -0.064 0.000 4.105 25 M HA -0.269 4.208 4.480 -0.004 0.000 0.314 25 M C 2.092 178.313 176.300 -0.132 0.000 1.079 25 M CA 2.284 57.483 55.300 -0.168 0.000 1.058 25 M CB -0.948 31.437 32.600 -0.359 0.000 1.101 25 M HN 0.295 nan 8.290 nan 0.000 0.698 26 H N -0.200 118.838 119.070 -0.052 0.000 2.280 26 H HA -0.085 4.468 4.556 -0.003 0.000 0.294 26 H C 1.450 176.770 175.328 -0.014 0.000 1.064 26 H CA 1.490 57.520 56.048 -0.031 0.000 1.208 26 H CB -0.823 28.917 29.762 -0.037 0.000 1.365 26 H HN 0.560 nan 8.280 nan 0.000 0.511 27 E N 1.543 121.826 120.200 0.137 0.000 2.563 27 E HA -0.080 4.268 4.350 -0.004 0.000 0.260 27 E C 0.412 177.040 176.600 0.045 0.000 1.391 27 E CA 0.363 56.805 56.400 0.070 0.000 1.079 27 E CB -0.311 29.423 29.700 0.056 0.000 0.984 27 E HN 0.621 nan 8.360 nan 0.000 0.563 28 E N -0.902 119.318 120.200 0.034 0.000 2.360 28 E HA -0.273 4.074 4.350 -0.004 0.000 0.238 28 E C 1.083 177.696 176.600 0.022 0.000 1.186 28 E CA 0.886 57.301 56.400 0.025 0.000 0.719 28 E CB -2.505 27.209 29.700 0.024 0.000 1.236 28 E HN 1.808 nan 8.360 nan 0.000 0.386 29 G N 0.664 109.480 108.800 0.026 0.000 2.591 29 G HA2 -0.488 3.470 3.960 -0.004 0.000 0.298 29 G HA3 -0.488 3.470 3.960 -0.004 0.000 0.298 29 G C 0.458 175.370 174.900 0.020 0.000 1.195 29 G CA 1.968 47.082 45.100 0.024 0.000 0.989 29 G HN 0.790 nan 8.290 nan 0.000 0.551 30 E N -2.535 117.672 120.200 0.010 0.000 3.213 30 E HA -0.286 4.061 4.350 -0.004 0.000 0.374 30 E C 0.947 177.544 176.600 -0.005 0.000 1.500 30 E CA 2.645 59.043 56.400 -0.004 0.000 1.497 30 E CB -1.373 28.316 29.700 -0.019 0.000 1.692 30 E HN 1.958 nan 8.360 nan 0.000 0.494 31 V N 2.556 122.445 119.914 -0.043 0.000 1.929 31 V HA 0.052 4.169 4.120 -0.004 0.000 0.238 31 V C -0.284 175.850 176.094 0.068 0.000 1.719 31 V CA 1.326 63.599 62.300 -0.045 0.000 1.654 31 V CB -1.595 30.115 31.823 -0.189 0.000 1.574 31 V HN 0.416 nan 8.190 nan 0.000 0.497 32 D N 2.896 123.339 120.400 0.072 0.000 2.344 32 D HA 0.511 5.149 4.640 -0.004 0.000 0.244 32 D C 1.121 177.490 176.300 0.114 0.000 1.134 32 D CA 1.116 55.173 54.000 0.095 0.000 0.930 32 D CB 0.958 41.794 40.800 0.060 0.000 1.175 32 D HN 0.602 nan 8.370 nan 0.000 0.437 33 G N 0.346 109.229 108.800 0.139 0.000 2.356 33 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.296 33 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.296 33 G C 0.977 176.059 174.900 0.304 0.000 1.022 33 G CA 1.160 46.376 45.100 0.194 0.000 0.961 33 G HN 0.642 nan 8.290 nan 0.000 0.510 34 K N -0.846 119.712 120.400 0.263 0.000 2.056 34 K HA 0.889 5.207 4.320 -0.004 0.000 0.205 34 K C 1.597 178.224 176.600 0.044 0.000 1.035 34 K CA 2.103 58.503 56.287 0.189 0.000 0.955 34 K CB -0.378 32.307 32.500 0.308 0.000 0.769 34 K HN 2.508 nan 8.250 nan 0.000 0.447 35 A N -0.517 122.179 122.820 -0.207 0.000 2.433 35 A HA 0.127 4.445 4.320 -0.004 0.000 0.685 35 A C -0.389 177.056 177.584 -0.231 0.000 0.144 35 A CA 0.089 51.787 52.037 -0.565 0.000 0.043 35 A CB -2.099 16.461 19.000 -0.734 0.000 3.967 35 A HN 0.599 nan 8.150 nan 0.000 0.547 36 I N 4.614 125.035 120.570 -0.247 0.000 2.359 36 I HA 0.453 4.621 4.170 -0.004 0.000 0.294 36 I C -1.143 174.898 176.117 -0.126 0.000 0.987 36 I CA -2.134 59.082 61.300 -0.141 0.000 1.225 36 I CB 1.322 39.213 38.000 -0.182 0.000 1.366 36 I HN 0.579 nan 8.210 nan 0.000 0.466 37 P HA 0.028 nan 4.420 nan 0.000 0.288 37 P C -0.921 176.350 177.300 -0.047 0.000 1.291 37 P CA -0.228 62.839 63.100 -0.056 0.000 0.766 37 P CB 0.443 32.124 31.700 -0.031 0.000 1.242 38 D N -0.745 119.637 120.400 -0.031 0.000 2.280 38 D HA 0.161 4.798 4.640 -0.004 0.000 0.243 38 D C 0.474 176.765 176.300 -0.016 0.000 1.129 38 D CA -0.119 53.867 54.000 -0.023 0.000 0.848 38 D CB -0.067 40.724 40.800 -0.016 0.000 1.107 38 D HN 0.150 nan 8.370 nan 0.000 0.471 39 L N 2.977 124.191 121.223 -0.015 0.000 2.640 39 L HA 0.070 4.408 4.340 -0.004 0.000 0.230 39 L C 1.940 178.805 176.870 -0.008 0.000 1.123 39 L CA -0.083 54.750 54.840 -0.011 0.000 0.900 39 L CB -0.097 41.955 42.059 -0.012 0.000 1.146 39 L HN 0.420 nan 8.230 nan 0.000 0.484 40 T N 0.960 115.510 114.554 -0.007 0.000 2.649 40 T HA -0.323 4.024 4.350 -0.004 0.000 0.268 40 T C 2.037 176.733 174.700 -0.007 0.000 1.036 40 T CA 2.070 64.166 62.100 -0.006 0.000 1.157 40 T CB -0.072 68.793 68.868 -0.005 0.000 0.861 40 T HN 0.530 nan 8.240 nan 0.000 0.445 41 A N 1.887 124.703 122.820 -0.007 0.000 1.843 41 A HA 0.076 4.394 4.320 -0.004 0.000 0.213 41 A C 0.361 177.941 177.584 -0.007 0.000 1.202 41 A CA 0.808 52.841 52.037 -0.007 0.000 0.607 41 A CB -1.470 17.527 19.000 -0.006 0.000 0.847 41 A HN 0.406 nan 8.150 nan 0.000 0.445 42 P HA -0.135 nan 4.420 nan 0.000 0.216 42 P C 1.520 178.815 177.300 -0.008 0.000 1.150 42 P CA 1.561 64.658 63.100 -0.006 0.000 0.843 42 P CB -0.235 31.463 31.700 -0.003 0.000 0.787 43 V N -0.014 119.895 119.914 -0.009 0.000 2.548 43 V HA -0.138 3.980 4.120 -0.004 0.000 0.249 43 V C 2.640 178.725 176.094 -0.014 0.000 1.055 43 V CA 2.032 64.326 62.300 -0.011 0.000 1.065 43 V CB -1.253 30.564 31.823 -0.010 0.000 0.681 43 V HN 0.159 nan 8.190 nan 0.000 0.462 44 S N 0.632 116.324 115.700 -0.013 0.000 2.355 44 S HA -0.141 4.327 4.470 -0.004 0.000 0.222 44 S C 2.310 176.900 174.600 -0.017 0.000 1.031 44 S CA 1.324 59.515 58.200 -0.015 0.000 0.993 44 S CB -0.557 62.635 63.200 -0.013 0.000 0.859 44 S HN 0.627 nan 8.310 nan 0.000 0.453 45 A N 1.618 124.429 122.820 -0.015 0.000 1.884 45 A HA -0.153 4.165 4.320 -0.004 0.000 0.219 45 A C 2.366 179.939 177.584 -0.019 0.000 1.197 45 A CA 2.056 54.083 52.037 -0.016 0.000 0.637 45 A CB -1.311 17.681 19.000 -0.013 0.000 0.827 45 A HN 0.330 nan 8.150 nan 0.000 0.450 46 V N 0.053 119.957 119.914 -0.017 0.000 2.324 46 V HA -0.360 3.758 4.120 -0.004 0.000 0.250 46 V C 2.767 178.847 176.094 -0.024 0.000 1.060 46 V CA 2.539 64.828 62.300 -0.018 0.000 1.042 46 V CB -0.785 31.029 31.823 -0.015 0.000 0.650 46 V HN 0.800 nan 8.190 nan 0.000 0.450 47 Q N -0.711 119.075 119.800 -0.024 0.000 2.167 47 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 47 Q C 2.214 178.194 176.000 -0.033 0.000 0.970 47 Q CA 1.616 57.402 55.803 -0.029 0.000 0.855 47 Q CB -0.159 28.563 28.738 -0.027 0.000 0.911 47 Q HN 0.667 nan 8.270 nan 0.000 0.438 48 A N 0.854 123.655 122.820 -0.031 0.000 1.855 48 A HA -0.041 4.277 4.320 -0.004 0.000 0.215 48 A C 2.310 179.869 177.584 -0.040 0.000 1.191 48 A CA 1.461 53.478 52.037 -0.035 0.000 0.613 48 A CB -1.064 17.918 19.000 -0.029 0.000 0.829 48 A HN 0.515 nan 8.150 nan 0.000 0.442 49 A N -0.647 122.152 122.820 -0.036 0.000 2.032 49 A HA -0.027 4.291 4.320 -0.004 0.000 0.221 49 A C 2.130 179.686 177.584 -0.046 0.000 1.165 49 A CA 1.910 53.923 52.037 -0.039 0.000 0.645 49 A CB -0.740 18.241 19.000 -0.032 0.000 0.807 49 A HN 0.409 nan 8.150 nan 0.000 0.453 50 V N -1.224 118.663 119.914 -0.044 0.000 2.591 50 V HA -0.122 3.995 4.120 -0.004 0.000 0.249 50 V C 2.679 178.728 176.094 -0.075 0.000 1.053 50 V CA 1.835 64.105 62.300 -0.051 0.000 1.068 50 V CB -0.416 31.385 31.823 -0.037 0.000 0.689 50 V HN 0.556 nan 8.190 nan 0.000 0.462 51 S N 0.230 115.888 115.700 -0.070 0.000 2.351 51 S HA -0.240 4.227 4.470 -0.004 0.000 0.220 51 S C 2.057 176.594 174.600 -0.104 0.000 1.035 51 S CA 1.873 60.022 58.200 -0.086 0.000 1.031 51 S CB -0.528 62.633 63.200 -0.066 0.000 0.928 51 S HN 0.644 nan 8.310 nan 0.000 0.433 52 N N 0.804 119.453 118.700 -0.084 0.000 2.149 52 N HA -0.137 4.601 4.740 -0.004 0.000 0.188 52 N C 1.844 177.288 175.510 -0.110 0.000 1.019 52 N CA 1.167 54.164 53.050 -0.087 0.000 0.857 52 N CB -0.252 38.196 38.487 -0.066 0.000 0.997 52 N HN 0.250 nan 8.380 nan 0.000 0.426 53 L N 1.048 122.207 121.223 -0.107 0.000 2.046 53 L HA -0.080 4.257 4.340 -0.004 0.000 0.208 53 L C 2.195 178.939 176.870 -0.210 0.000 1.077 53 L CA 1.241 56.012 54.840 -0.115 0.000 0.747 53 L CB -0.543 41.475 42.059 -0.068 0.000 0.896 53 L HN -0.066 nan 8.230 nan 0.000 0.432 54 V N -0.446 119.295 119.914 -0.288 0.000 2.453 54 V HA -0.188 3.930 4.120 -0.004 0.000 0.247 54 V C 2.674 178.464 176.094 -0.508 0.000 1.048 54 V CA 1.579 63.526 62.300 -0.587 0.000 1.049 54 V CB -0.608 30.937 31.823 -0.463 0.000 0.672 54 V HN 0.470 nan 8.190 nan 0.000 0.457 55 R N 0.232 120.563 120.500 -0.281 0.000 2.171 55 R HA -0.204 4.134 4.340 -0.004 0.000 0.226 55 R C 2.275 178.466 176.300 -0.182 0.000 1.113 55 R CA 2.641 58.624 56.100 -0.195 0.000 0.887 55 R CB -0.690 29.533 30.300 -0.128 0.000 0.830 55 R HN 0.337 nan 8.270 nan 0.000 0.432 56 V N 0.391 120.218 119.914 -0.144 0.000 2.250 56 V HA -0.291 3.826 4.120 -0.004 0.000 0.253 56 V C 2.423 178.465 176.094 -0.086 0.000 1.065 56 V CA 2.265 64.503 62.300 -0.104 0.000 1.039 56 V CB -1.373 30.392 31.823 -0.096 0.000 0.647 56 V HN 0.785 nan 8.190 nan 0.000 0.446 57 G N -0.334 108.395 108.800 -0.119 0.000 2.442 57 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.219 57 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.219 57 G C 1.591 176.601 174.900 0.183 0.000 1.141 57 G CA 0.833 45.982 45.100 0.081 0.000 0.763 57 G HN 0.508 nan 8.290 nan 0.000 0.554 58 K N 0.385 120.686 120.400 -0.165 0.000 2.211 58 K HA -0.031 4.286 4.320 -0.004 0.000 0.203 58 K C 2.278 178.908 176.600 0.051 0.000 1.050 58 K CA 0.922 57.216 56.287 0.012 0.000 0.945 58 K CB -0.068 32.356 32.500 -0.126 0.000 0.732 58 K HN 0.468 nan 8.250 nan 0.000 0.451 59 E N 0.415 120.620 120.200 0.008 0.000 2.015 59 E HA -0.111 4.237 4.350 -0.004 0.000 0.191 59 E C 1.978 178.611 176.600 0.055 0.000 0.991 59 E CA 1.337 57.749 56.400 0.020 0.000 0.802 59 E CB -0.147 29.550 29.700 -0.004 0.000 0.759 59 E HN 0.177 nan 8.360 nan 0.000 0.447 60 T N 1.098 115.693 114.554 0.068 0.000 2.714 60 T HA -0.181 4.166 4.350 -0.004 0.000 0.268 60 T C 1.968 176.740 174.700 0.120 0.000 1.036 60 T CA 1.186 63.347 62.100 0.102 0.000 1.148 60 T CB -0.221 68.713 68.868 0.110 0.000 0.856 60 T HN -0.028 nan 8.240 nan 0.000 0.462 61 V N 1.793 121.792 119.914 0.143 0.000 2.488 61 V HA -0.112 4.005 4.120 -0.004 0.000 0.246 61 V C 2.610 178.755 176.094 0.085 0.000 1.046 61 V CA 1.822 64.198 62.300 0.127 0.000 1.053 61 V CB -0.469 31.463 31.823 0.181 0.000 0.679 61 V HN 0.668 nan 8.190 nan 0.000 0.458 62 Q N -1.110 118.735 119.800 0.075 0.000 2.424 62 Q HA -0.024 4.314 4.340 -0.004 0.000 0.204 62 Q C 1.085 177.109 176.000 0.041 0.000 0.933 62 Q CA 1.155 56.988 55.803 0.051 0.000 0.929 62 Q CB 0.107 28.870 28.738 0.043 0.000 1.037 62 Q HN 0.453 nan 8.270 nan 0.000 0.511 63 T N 0.956 115.538 114.554 0.046 0.000 3.266 63 T HA 0.157 4.504 4.350 -0.004 0.000 0.278 63 T C -0.717 174.010 174.700 0.046 0.000 1.010 63 T CA 0.038 62.162 62.100 0.039 0.000 0.909 63 T CB 0.845 69.735 68.868 0.037 0.000 1.122 63 T HN 0.209 nan 8.240 nan 0.000 0.536 64 T N 0.298 114.881 114.554 0.047 0.000 2.856 64 T HA 0.359 4.707 4.350 -0.004 0.000 0.283 64 T C 0.986 175.703 174.700 0.030 0.000 1.008 64 T CA -0.511 61.617 62.100 0.047 0.000 0.997 64 T CB 1.946 70.853 68.868 0.065 0.000 0.992 64 T HN 0.105 nan 8.240 nan 0.000 0.454 65 E N 2.480 122.693 120.200 0.022 0.000 2.150 65 E HA -0.029 4.319 4.350 -0.004 0.000 0.193 65 E C 0.492 177.095 176.600 0.006 0.000 0.985 65 E CA 0.723 57.129 56.400 0.010 0.000 0.814 65 E CB 0.162 29.865 29.700 0.004 0.000 0.752 65 E HN 0.644 nan 8.360 nan 0.000 0.466 66 D N -0.264 120.141 120.400 0.008 0.000 2.351 66 D HA -0.031 4.607 4.640 -0.004 0.000 0.251 66 D C 0.374 176.676 176.300 0.003 0.000 1.137 66 D CA 0.024 54.024 54.000 0.000 0.000 0.879 66 D CB 1.388 42.185 40.800 -0.005 0.000 1.181 66 D HN 0.029 nan 8.370 nan 0.000 0.448 67 Q N 2.769 122.566 119.800 -0.004 0.000 2.297 67 Q HA 0.112 4.450 4.340 -0.004 0.000 0.203 67 Q C 1.796 177.790 176.000 -0.009 0.000 0.931 67 Q CA 0.708 56.508 55.803 -0.004 0.000 0.885 67 Q CB 0.123 28.857 28.738 -0.006 0.000 0.991 67 Q HN 0.627 nan 8.270 nan 0.000 0.498 68 I N -0.265 120.297 120.570 -0.013 0.000 2.315 68 I HA -0.216 3.952 4.170 -0.004 0.000 0.248 68 I C 1.854 177.961 176.117 -0.016 0.000 1.117 68 I CA 0.429 61.718 61.300 -0.017 0.000 1.404 68 I CB -0.256 37.732 38.000 -0.020 0.000 1.071 68 I HN 0.178 nan 8.210 nan 0.000 0.419 69 L N 0.988 122.208 121.223 -0.005 0.000 1.971 69 L HA -0.286 4.051 4.340 -0.004 0.000 0.215 69 L C 2.518 179.387 176.870 -0.002 0.000 1.072 69 L CA 1.989 56.835 54.840 0.010 0.000 0.758 69 L CB -0.626 41.458 42.059 0.041 0.000 0.889 69 L HN 0.102 nan 8.230 nan 0.000 0.433 70 K N -1.059 119.344 120.400 0.005 0.000 2.077 70 K HA -0.302 4.015 4.320 -0.004 0.000 0.213 70 K C 2.368 178.952 176.600 -0.026 0.000 1.051 70 K CA 2.318 58.605 56.287 0.001 0.000 0.929 70 K CB -0.312 32.193 32.500 0.008 0.000 0.715 70 K HN 0.340 nan 8.250 nan 0.000 0.451 71 R N 0.270 120.751 120.500 -0.031 0.000 2.127 71 R HA -0.087 4.251 4.340 -0.004 0.000 0.217 71 R C 1.173 177.432 176.300 -0.068 0.000 1.074 71 R CA 1.360 57.436 56.100 -0.041 0.000 0.991 71 R CB 0.163 30.447 30.300 -0.028 0.000 0.895 71 R HN 0.087 nan 8.270 nan 0.000 0.450 72 D N 0.234 120.590 120.400 -0.073 0.000 2.240 72 D HA -0.058 4.579 4.640 -0.004 0.000 0.206 72 D C 1.715 177.925 176.300 -0.150 0.000 0.963 72 D CA 0.688 54.636 54.000 -0.087 0.000 0.863 72 D CB 0.080 40.847 40.800 -0.056 0.000 0.973 72 D HN 0.152 nan 8.370 nan 0.000 0.501 73 M N 0.580 120.061 119.600 -0.200 0.000 2.066 73 M HA -0.075 4.403 4.480 -0.004 0.000 0.259 73 M C -1.120 174.748 176.300 -0.720 0.000 1.074 73 M CA 1.769 56.836 55.300 -0.389 0.000 1.114 73 M CB -0.851 31.547 32.600 -0.337 0.000 1.306 73 M HN -0.141 nan 8.290 nan 0.000 0.411 74 P HA -0.208 nan 4.420 nan 0.000 0.222 74 P C -1.439 175.651 177.300 -0.349 0.000 1.159 74 P CA 2.421 65.163 63.100 -0.598 0.000 0.920 74 P CB -1.634 29.961 31.700 -0.175 0.000 0.793 75 P HA -0.224 nan 4.420 nan 0.000 0.216 75 P C 1.450 178.698 177.300 -0.087 0.000 1.154 75 P CA 2.480 65.515 63.100 -0.109 0.000 0.865 75 P CB -0.755 30.890 31.700 -0.092 0.000 0.789 76 A N -1.717 121.008 122.820 -0.159 0.000 1.972 76 A HA -0.158 4.160 4.320 -0.004 0.000 0.219 76 A C 2.063 179.690 177.584 0.072 0.000 1.169 76 A CA 1.235 53.227 52.037 -0.075 0.000 0.635 76 A CB -1.714 17.217 19.000 -0.115 0.000 0.810 76 A HN 0.185 nan 8.150 nan 0.000 0.446 77 F N -0.485 119.461 119.950 -0.007 0.000 2.234 77 F HA -0.070 4.454 4.527 -0.004 0.000 0.299 77 F C 2.076 177.867 175.800 -0.014 0.000 1.087 77 F CA 0.563 58.555 58.000 -0.013 0.000 1.340 77 F CB -0.225 38.768 39.000 -0.012 0.000 1.031 77 F HN 0.135 nan 8.300 nan 0.000 0.500 78 I N 0.125 120.796 120.570 0.167 0.000 2.439 78 I HA -0.227 3.941 4.170 -0.004 0.000 0.251 78 I C 2.380 178.529 176.117 0.053 0.000 1.139 78 I CA 1.136 62.488 61.300 0.085 0.000 1.438 78 I CB -0.302 37.727 38.000 0.049 0.000 1.085 78 I HN 0.055 nan 8.210 nan 0.000 0.427 79 K N 0.581 121.010 120.400 0.049 0.000 2.167 79 K HA -0.058 4.259 4.320 -0.004 0.000 0.203 79 K C 2.006 178.626 176.600 0.032 0.000 1.052 79 K CA 0.839 57.144 56.287 0.030 0.000 0.956 79 K CB 0.345 32.857 32.500 0.021 0.000 0.735 79 K HN 0.089 nan 8.250 nan 0.000 0.451 80 V N 1.089 121.035 119.914 0.054 0.000 2.599 80 V HA -0.110 4.007 4.120 -0.004 0.000 0.245 80 V C 1.664 177.769 176.094 0.017 0.000 1.046 80 V CA 1.368 63.692 62.300 0.040 0.000 1.065 80 V CB -0.033 31.827 31.823 0.061 0.000 0.703 80 V HN 0.313 nan 8.190 nan 0.000 0.464 81 E N 0.365 120.580 120.200 0.025 0.000 2.058 81 E HA -0.272 4.076 4.350 -0.004 0.000 0.194 81 E C 2.080 178.671 176.600 -0.016 0.000 0.997 81 E CA 1.674 58.074 56.400 0.001 0.000 0.801 81 E CB -0.230 29.478 29.700 0.012 0.000 0.746 81 E HN 0.540 nan 8.360 nan 0.000 0.450 82 N N 0.775 119.468 118.700 -0.011 0.000 2.018 82 N HA -0.208 4.529 4.740 -0.004 0.000 0.196 82 N C 1.691 177.168 175.510 -0.056 0.000 1.043 82 N CA 1.988 55.019 53.050 -0.032 0.000 0.856 82 N CB -0.404 38.071 38.487 -0.020 0.000 1.042 82 N HN 0.157 nan 8.380 nan 0.000 0.423 83 A N 0.098 122.895 122.820 -0.038 0.000 1.917 83 A HA -0.227 4.090 4.320 -0.004 0.000 0.219 83 A C 2.878 180.424 177.584 -0.062 0.000 1.182 83 A CA 1.909 53.917 52.037 -0.048 0.000 0.633 83 A CB -1.599 17.389 19.000 -0.019 0.000 0.819 83 A HN 0.651 nan 8.150 nan 0.000 0.448 84 C N -1.632 117.639 119.300 -0.047 0.000 2.413 84 C HA -0.103 4.354 4.460 -0.004 0.000 0.276 84 C C 2.910 177.857 174.990 -0.072 0.000 1.248 84 C CA 1.973 60.961 59.018 -0.049 0.000 1.742 84 C CB -1.555 26.163 27.740 -0.037 0.000 2.017 84 C HN 0.631 nan 8.230 nan 0.000 0.481 85 T N 0.172 114.676 114.554 -0.084 0.000 2.635 85 T HA -0.199 4.148 4.350 -0.004 0.000 0.267 85 T C 1.857 176.445 174.700 -0.186 0.000 1.040 85 T CA 1.977 64.011 62.100 -0.109 0.000 1.156 85 T CB -0.256 68.556 68.868 -0.094 0.000 0.863 85 T HN 0.660 nan 8.240 nan 0.000 0.430 86 K N 0.272 120.511 120.400 -0.268 0.000 2.063 86 K HA -0.077 4.240 4.320 -0.004 0.000 0.208 86 K C 2.202 178.644 176.600 -0.265 0.000 1.048 86 K CA 1.018 57.013 56.287 -0.486 0.000 0.928 86 K CB -0.311 31.920 32.500 -0.449 0.000 0.713 86 K HN 0.207 nan 8.250 nan 0.000 0.442 87 L N 0.796 121.942 121.223 -0.129 0.000 2.012 87 L HA -0.172 4.166 4.340 -0.004 0.000 0.210 87 L C 2.375 179.224 176.870 -0.036 0.000 1.073 87 L CA 1.433 56.242 54.840 -0.053 0.000 0.748 87 L CB -1.071 40.967 42.059 -0.036 0.000 0.891 87 L HN -0.021 nan 8.230 nan 0.000 0.431 88 V N -0.712 119.172 119.914 -0.050 0.000 2.295 88 V HA -0.278 3.840 4.120 -0.004 0.000 0.246 88 V C 2.764 178.854 176.094 -0.006 0.000 1.049 88 V CA 1.516 63.798 62.300 -0.029 0.000 1.024 88 V CB -0.516 31.288 31.823 -0.033 0.000 0.648 88 V HN 0.332 nan 8.190 nan 0.000 0.447 89 R N 0.667 121.157 120.500 -0.017 0.000 2.083 89 R HA -0.118 4.219 4.340 -0.004 0.000 0.237 89 R C 2.271 178.667 176.300 0.161 0.000 1.137 89 R CA 1.833 57.982 56.100 0.082 0.000 0.951 89 R CB -1.284 29.107 30.300 0.151 0.000 0.851 89 R HN 0.491 nan 8.270 nan 0.000 0.434 90 A N -0.014 122.914 122.820 0.180 0.000 1.903 90 A HA -0.225 4.092 4.320 -0.004 0.000 0.219 90 A C 2.305 179.930 177.584 0.067 0.000 1.191 90 A CA 2.424 54.560 52.037 0.165 0.000 0.638 90 A CB -1.123 17.946 19.000 0.115 0.000 0.823 90 A HN 0.455 nan 8.150 nan 0.000 0.451 91 A N -1.733 121.109 122.820 0.037 0.000 2.067 91 A HA -0.031 4.286 4.320 -0.004 0.000 0.217 91 A C 2.070 179.663 177.584 0.015 0.000 1.156 91 A CA 1.291 53.337 52.037 0.014 0.000 0.683 91 A CB -0.337 18.665 19.000 0.004 0.000 0.808 91 A HN 0.672 nan 8.150 nan 0.000 0.455 92 Q N -0.929 118.887 119.800 0.027 0.000 2.049 92 Q HA -0.070 4.267 4.340 -0.004 0.000 0.198 92 Q C 2.143 178.158 176.000 0.024 0.000 0.971 92 Q CA 1.520 57.337 55.803 0.024 0.000 0.833 92 Q CB -0.206 28.552 28.738 0.033 0.000 0.896 92 Q HN 0.704 nan 8.270 nan 0.000 0.434 93 M N 0.081 119.702 119.600 0.036 0.000 2.065 93 M HA -0.209 4.268 4.480 -0.004 0.000 0.259 93 M C 1.937 178.240 176.300 0.005 0.000 1.071 93 M CA 1.171 56.483 55.300 0.021 0.000 1.109 93 M CB -0.350 32.263 32.600 0.021 0.000 1.313 93 M HN 0.184 nan 8.290 nan 0.000 0.408 94 L N 0.529 121.749 121.223 -0.005 0.000 2.211 94 L HA -0.270 4.068 4.340 -0.004 0.000 0.216 94 L C 2.398 179.257 176.870 -0.018 0.000 1.092 94 L CA 1.834 56.659 54.840 -0.026 0.000 0.767 94 L CB -1.246 40.789 42.059 -0.040 0.000 0.894 94 L HN 0.462 nan 8.230 nan 0.000 0.437 95 Q N -1.808 117.989 119.800 -0.005 0.000 2.230 95 Q HA -0.083 4.255 4.340 -0.004 0.000 0.202 95 Q C 1.992 177.996 176.000 0.007 0.000 0.963 95 Q CA 1.290 57.093 55.803 -0.001 0.000 0.866 95 Q CB 0.173 28.913 28.738 0.003 0.000 0.931 95 Q HN 0.562 nan 8.270 nan 0.000 0.452 96 A N -0.349 122.478 122.820 0.011 0.000 2.115 96 A HA 0.027 4.344 4.320 -0.004 0.000 0.211 96 A C 0.075 177.676 177.584 0.030 0.000 1.169 96 A CA 0.471 52.518 52.037 0.018 0.000 0.787 96 A CB 0.616 19.625 19.000 0.015 0.000 0.858 96 A HN 0.249 nan 8.150 nan 0.000 0.474 97 D N -1.911 118.507 120.400 0.030 0.000 2.337 97 D HA 0.325 4.962 4.640 -0.004 0.000 0.238 97 D C -2.491 173.828 176.300 0.032 0.000 1.331 97 D CA -1.373 52.664 54.000 0.062 0.000 0.967 97 D CB 1.252 42.089 40.800 0.061 0.000 1.382 97 D HN -0.162 nan 8.370 nan 0.000 0.549 98 P HA -0.144 nan 4.420 nan 0.000 0.219 98 P C 0.390 177.506 177.300 -0.307 0.000 1.144 98 P CA 1.185 64.174 63.100 -0.184 0.000 0.806 98 P CB 0.011 31.547 31.700 -0.273 0.000 0.771 99 Y N -2.162 118.123 120.300 -0.025 0.000 2.468 99 Y HA 0.224 4.772 4.550 -0.004 0.000 0.268 99 Y C 1.196 177.070 175.900 -0.043 0.000 1.177 99 Y CA -0.279 57.805 58.100 -0.027 0.000 1.265 99 Y CB -0.423 38.030 38.460 -0.012 0.000 1.103 99 Y HN -0.194 nan 8.280 nan 0.000 0.522 100 S N 0.684 116.408 115.700 0.040 0.000 2.555 100 S HA 0.006 4.474 4.470 -0.004 0.000 0.293 100 S C 1.372 175.945 174.600 -0.045 0.000 1.248 100 S CA -0.056 58.142 58.200 -0.004 0.000 1.096 100 S CB 0.692 63.876 63.200 -0.027 0.000 0.881 100 S HN 0.364 nan 8.310 nan 0.000 0.498 101 V N 7.156 127.046 119.914 -0.039 0.000 2.878 101 V HA 0.194 4.311 4.120 -0.004 0.000 0.250 101 V C -1.260 174.777 176.094 -0.095 0.000 1.075 101 V CA 0.500 62.767 62.300 -0.056 0.000 1.096 101 V CB -0.863 30.946 31.823 -0.023 0.000 0.724 101 V HN 0.705 nan 8.190 nan 0.000 0.467 102 P HA -0.058 nan 4.420 nan 0.000 0.216 102 P C 1.867 179.002 177.300 -0.274 0.000 1.153 102 P CA 2.119 65.075 63.100 -0.240 0.000 0.848 102 P CB -0.226 31.311 31.700 -0.271 0.000 0.787 103 A N 0.717 123.436 122.820 -0.169 0.000 1.902 103 A HA -0.230 4.087 4.320 -0.004 0.000 0.217 103 A C 2.348 179.908 177.584 -0.039 0.000 1.181 103 A CA 2.005 53.996 52.037 -0.075 0.000 0.623 103 A CB -1.161 17.813 19.000 -0.043 0.000 0.818 103 A HN 0.202 nan 8.150 nan 0.000 0.443 104 R N -0.215 120.228 120.500 -0.095 0.000 2.081 104 R HA -0.150 4.188 4.340 -0.004 0.000 0.235 104 R C 1.261 177.538 176.300 -0.039 0.000 1.131 104 R CA 1.960 57.988 56.100 -0.119 0.000 0.960 104 R CB -0.797 29.371 30.300 -0.219 0.000 0.856 104 R HN 0.268 nan 8.270 nan 0.000 0.436 105 D N -0.360 120.022 120.400 -0.031 0.000 2.182 105 D HA -0.152 4.486 4.640 -0.004 0.000 0.201 105 D C 1.433 177.807 176.300 0.122 0.000 0.986 105 D CA 1.007 55.017 54.000 0.016 0.000 0.847 105 D CB -0.141 40.642 40.800 -0.030 0.000 0.942 105 D HN 0.261 nan 8.370 nan 0.000 0.467 106 Y N 0.174 120.461 120.300 -0.022 0.000 2.286 106 Y HA 0.045 4.593 4.550 -0.005 0.000 0.293 106 Y C 2.088 177.979 175.900 -0.015 0.000 1.124 106 Y CA 0.222 58.313 58.100 -0.015 0.000 1.178 106 Y CB -0.760 37.689 38.460 -0.018 0.000 1.010 106 Y HN -0.001 nan 8.280 nan 0.000 0.536 107 L N -0.569 120.745 121.223 0.150 0.000 2.141 107 L HA -0.089 4.248 4.340 -0.004 0.000 0.209 107 L C 1.887 178.785 176.870 0.047 0.000 1.094 107 L CA 1.390 56.268 54.840 0.063 0.000 0.763 107 L CB -0.563 41.511 42.059 0.024 0.000 0.908 107 L HN 0.056 nan 8.230 nan 0.000 0.437 108 I N -0.036 120.567 120.570 0.054 0.000 2.141 108 I HA -0.243 3.925 4.170 -0.004 0.000 0.236 108 I C 1.999 178.147 176.117 0.051 0.000 1.071 108 I CA 1.715 63.045 61.300 0.049 0.000 1.345 108 I CB -0.417 37.611 38.000 0.047 0.000 1.066 108 I HN 0.219 nan 8.210 nan 0.000 0.406 109 D N 0.911 121.349 120.400 0.064 0.000 2.126 109 D HA -0.214 4.424 4.640 -0.004 0.000 0.190 109 D C 2.150 178.467 176.300 0.029 0.000 1.001 109 D CA 1.771 55.804 54.000 0.055 0.000 0.841 109 D CB -0.575 40.272 40.800 0.080 0.000 0.949 109 D HN 0.452 nan 8.370 nan 0.000 0.446 110 G N -0.012 108.799 108.800 0.018 0.000 2.553 110 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.218 110 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.218 110 G C 1.790 176.692 174.900 0.002 0.000 1.195 110 G CA 1.432 46.523 45.100 -0.015 0.000 0.779 110 G HN 0.266 nan 8.290 nan 0.000 0.577 111 S N 0.092 115.803 115.700 0.017 0.000 2.368 111 S HA -0.080 4.388 4.470 -0.004 0.000 0.225 111 S C 2.371 176.990 174.600 0.032 0.000 1.030 111 S CA 1.160 59.374 58.200 0.024 0.000 0.999 111 S CB -0.213 63.006 63.200 0.032 0.000 0.844 111 S HN 0.394 nan 8.310 nan 0.000 0.459 112 R N 0.515 121.037 120.500 0.037 0.000 2.070 112 R HA -0.066 4.271 4.340 -0.004 0.000 0.233 112 R C 2.716 179.039 176.300 0.038 0.000 1.137 112 R CA 1.349 57.475 56.100 0.044 0.000 0.945 112 R CB -0.918 29.408 30.300 0.044 0.000 0.845 112 R HN 0.491 nan 8.270 nan 0.000 0.430 113 G N 1.150 109.966 108.800 0.027 0.000 2.448 113 G HA2 -0.189 3.769 3.960 -0.004 0.000 0.219 113 G HA3 -0.189 3.769 3.960 -0.004 0.000 0.219 113 G C 1.411 176.324 174.900 0.021 0.000 1.127 113 G CA 0.347 45.460 45.100 0.021 0.000 0.766 113 G HN 0.110 nan 8.290 nan 0.000 0.552 114 I N 0.051 120.632 120.570 0.018 0.000 2.193 114 I HA -0.054 4.114 4.170 -0.004 0.000 0.240 114 I C 2.618 178.749 176.117 0.023 0.000 1.084 114 I CA 0.668 61.977 61.300 0.016 0.000 1.365 114 I CB -0.819 37.185 38.000 0.008 0.000 1.064 114 I HN 0.173 nan 8.210 nan 0.000 0.410 115 L N 1.065 122.307 121.223 0.032 0.000 2.021 115 L HA -0.287 4.051 4.340 -0.004 0.000 0.215 115 L C 2.800 179.703 176.870 0.055 0.000 1.074 115 L CA 2.559 57.425 54.840 0.044 0.000 0.760 115 L CB -0.712 41.393 42.059 0.077 0.000 0.889 115 L HN 0.292 nan 8.230 nan 0.000 0.433 116 S N -1.028 114.707 115.700 0.058 0.000 2.395 116 S HA -0.020 4.447 4.470 -0.004 0.000 0.225 116 S C 2.100 176.727 174.600 0.045 0.000 1.027 116 S CA 0.680 58.917 58.200 0.063 0.000 0.965 116 S CB -0.868 62.366 63.200 0.055 0.000 0.812 116 S HN 0.558 nan 8.310 nan 0.000 0.482 117 G N 0.363 109.184 108.800 0.036 0.000 2.448 117 G HA2 -0.093 3.865 3.960 -0.004 0.000 0.219 117 G HA3 -0.093 3.865 3.960 -0.004 0.000 0.219 117 G C 1.393 176.314 174.900 0.036 0.000 1.127 117 G CA 1.413 46.533 45.100 0.033 0.000 0.766 117 G HN 0.589 nan 8.290 nan 0.000 0.552 118 T N -0.096 114.475 114.554 0.030 0.000 3.010 118 T HA 0.033 4.381 4.350 -0.004 0.000 0.252 118 T C 2.584 177.290 174.700 0.011 0.000 1.047 118 T CA 0.939 63.050 62.100 0.018 0.000 1.140 118 T CB -0.097 68.769 68.868 -0.004 0.000 0.885 118 T HN 0.253 nan 8.240 nan 0.000 0.464 119 S N 1.422 117.133 115.700 0.020 0.000 2.372 119 S HA -0.231 4.237 4.470 -0.004 0.000 0.227 119 S C 1.729 176.360 174.600 0.052 0.000 1.044 119 S CA 1.775 60.004 58.200 0.049 0.000 1.050 119 S CB -0.581 62.689 63.200 0.118 0.000 0.901 119 S HN 0.409 nan 8.310 nan 0.000 0.447 120 D N 0.790 121.213 120.400 0.039 0.000 2.117 120 D HA -0.061 4.577 4.640 -0.004 0.000 0.197 120 D C 1.905 178.216 176.300 0.018 0.000 0.987 120 D CA 0.821 54.833 54.000 0.021 0.000 0.829 120 D CB -0.505 40.296 40.800 0.003 0.000 0.961 120 D HN 0.397 nan 8.370 nan 0.000 0.460 121 L N 0.027 121.264 121.223 0.023 0.000 2.083 121 L HA -0.098 4.240 4.340 -0.004 0.000 0.209 121 L C 2.020 178.937 176.870 0.078 0.000 1.083 121 L CA 0.946 55.806 54.840 0.033 0.000 0.752 121 L CB 0.015 42.109 42.059 0.058 0.000 0.899 121 L HN 0.025 nan 8.230 nan 0.000 0.433 122 L N -1.113 120.157 121.223 0.078 0.000 2.209 122 L HA -0.136 4.202 4.340 -0.004 0.000 0.207 122 L C 2.360 179.334 176.870 0.173 0.000 1.094 122 L CA 0.562 55.482 54.840 0.132 0.000 0.790 122 L CB -0.293 41.811 42.059 0.076 0.000 0.932 122 L HN 0.268 nan 8.230 nan 0.000 0.447 123 L N -0.773 120.512 121.223 0.103 0.000 2.027 123 L HA -0.189 4.149 4.340 -0.004 0.000 0.206 123 L C 2.643 179.551 176.870 0.063 0.000 1.074 123 L CA 1.461 56.337 54.840 0.060 0.000 0.745 123 L CB -0.782 41.272 42.059 -0.008 0.000 0.898 123 L HN 0.206 nan 8.230 nan 0.000 0.433 124 T N -0.247 114.344 114.554 0.061 0.000 2.684 124 T HA -0.256 4.091 4.350 -0.004 0.000 0.267 124 T C 1.617 176.387 174.700 0.116 0.000 1.036 124 T CA 1.714 63.847 62.100 0.055 0.000 1.148 124 T CB -0.365 68.515 68.868 0.020 0.000 0.863 124 T HN 0.220 nan 8.240 nan 0.000 0.436 125 F N 1.874 121.828 119.950 0.006 0.000 2.126 125 F HA -0.112 4.412 4.527 -0.005 0.000 0.299 125 F C 2.053 177.872 175.800 0.031 0.000 1.096 125 F CA 1.677 59.689 58.000 0.020 0.000 1.255 125 F CB -0.491 38.526 39.000 0.029 0.000 0.997 125 F HN 0.180 nan 8.300 nan 0.000 0.479 126 D N -0.497 119.929 120.400 0.044 0.000 2.123 126 D HA -0.164 4.474 4.640 -0.004 0.000 0.200 126 D C 2.092 178.366 176.300 -0.043 0.000 0.976 126 D CA 1.427 55.415 54.000 -0.020 0.000 0.831 126 D CB -0.130 40.776 40.800 0.177 0.000 0.974 126 D HN 0.427 nan 8.370 nan 0.000 0.469 127 E N 0.079 120.273 120.200 -0.010 0.000 2.065 127 E HA -0.289 4.058 4.350 -0.004 0.000 0.201 127 E C 2.135 178.693 176.600 -0.069 0.000 1.016 127 E CA 1.095 57.479 56.400 -0.027 0.000 0.818 127 E CB -0.251 29.437 29.700 -0.021 0.000 0.749 127 E HN 0.380 nan 8.360 nan 0.000 0.453 128 A N 1.775 124.535 122.820 -0.100 0.000 1.859 128 A HA -0.296 4.021 4.320 -0.004 0.000 0.218 128 A C 2.016 179.492 177.584 -0.180 0.000 1.209 128 A CA 1.913 53.869 52.037 -0.135 0.000 0.639 128 A CB -0.658 18.249 19.000 -0.155 0.000 0.835 128 A HN 0.172 nan 8.150 nan 0.000 0.450 129 E N -0.370 119.653 120.200 -0.295 0.000 2.130 129 E HA -0.153 4.195 4.350 -0.004 0.000 0.196 129 E C 2.194 178.712 176.600 -0.137 0.000 0.998 129 E CA 1.377 57.623 56.400 -0.256 0.000 0.806 129 E CB -0.745 28.753 29.700 -0.337 0.000 0.738 129 E HN 0.416 nan 8.360 nan 0.000 0.459 130 V N 1.398 121.252 119.914 -0.099 0.000 2.343 130 V HA -0.246 3.872 4.120 -0.004 0.000 0.247 130 V C 2.426 178.487 176.094 -0.055 0.000 1.051 130 V CA 1.690 63.956 62.300 -0.057 0.000 1.036 130 V CB -0.438 31.369 31.823 -0.026 0.000 0.654 130 V HN 0.206 nan 8.190 nan 0.000 0.451 131 R N -0.096 120.368 120.500 -0.060 0.000 2.159 131 R HA -0.176 4.161 4.340 -0.004 0.000 0.237 131 R C 2.303 178.573 176.300 -0.050 0.000 1.131 131 R CA 1.280 57.349 56.100 -0.051 0.000 0.982 131 R CB -0.278 29.992 30.300 -0.049 0.000 0.868 131 R HN 0.521 nan 8.270 nan 0.000 0.453 132 K N 0.176 120.539 120.400 -0.062 0.000 2.217 132 K HA -0.045 4.272 4.320 -0.004 0.000 0.202 132 K C 1.889 178.461 176.600 -0.046 0.000 1.051 132 K CA 0.945 57.199 56.287 -0.055 0.000 0.952 132 K CB 0.083 32.543 32.500 -0.066 0.000 0.736 132 K HN 0.198 nan 8.250 nan 0.000 0.453 133 I N 0.533 121.075 120.570 -0.046 0.000 2.584 133 I HA -0.153 4.014 4.170 -0.004 0.000 0.255 133 I C 2.006 178.103 176.117 -0.033 0.000 1.145 133 I CA 0.714 61.992 61.300 -0.037 0.000 1.462 133 I CB -0.087 37.892 38.000 -0.035 0.000 1.102 133 I HN 0.055 nan 8.210 nan 0.000 0.433 134 I N 0.564 121.113 120.570 -0.034 0.000 2.286 134 I HA -0.260 3.908 4.170 -0.004 0.000 0.248 134 I C 2.716 178.816 176.117 -0.028 0.000 1.115 134 I CA 1.170 62.452 61.300 -0.030 0.000 1.392 134 I CB -0.346 37.635 38.000 -0.031 0.000 1.065 134 I HN 0.166 nan 8.210 nan 0.000 0.418 135 R N 0.707 121.188 120.500 -0.031 0.000 2.070 135 R HA -0.123 4.215 4.340 -0.004 0.000 0.233 135 R C 2.263 178.544 176.300 -0.031 0.000 1.137 135 R CA 1.325 57.407 56.100 -0.030 0.000 0.945 135 R CB -0.785 29.496 30.300 -0.033 0.000 0.845 135 R HN 0.122 nan 8.270 nan 0.000 0.430 136 V N -0.220 119.674 119.914 -0.032 0.000 2.282 136 V HA -0.408 3.709 4.120 -0.004 0.000 0.249 136 V C 2.425 178.504 176.094 -0.024 0.000 1.057 136 V CA 2.110 64.391 62.300 -0.032 0.000 1.032 136 V CB -0.633 31.172 31.823 -0.030 0.000 0.645 136 V HN 0.496 nan 8.190 nan 0.000 0.447 137 C N -0.368 118.920 119.300 -0.021 0.000 2.429 137 C HA -0.154 4.303 4.460 -0.004 0.000 0.277 137 C C 2.705 177.688 174.990 -0.011 0.000 1.262 137 C CA 0.939 59.949 59.018 -0.015 0.000 1.733 137 C CB -1.058 26.671 27.740 -0.018 0.000 2.010 137 C HN 0.537 nan 8.230 nan 0.000 0.483 138 K N 0.342 120.733 120.400 -0.014 0.000 2.288 138 K HA -0.029 4.289 4.320 -0.004 0.000 0.201 138 K C 2.128 178.726 176.600 -0.004 0.000 1.048 138 K CA 1.347 57.628 56.287 -0.010 0.000 0.956 138 K CB -0.294 32.197 32.500 -0.015 0.000 0.746 138 K HN 0.624 nan 8.250 nan 0.000 0.461 139 G N 0.883 109.676 108.800 -0.012 0.000 2.492 139 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.214 139 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.214 139 G C 1.439 176.344 174.900 0.008 0.000 1.147 139 G CA 0.003 45.093 45.100 -0.018 0.000 0.809 139 G HN 0.079 nan 8.290 nan 0.000 0.533 140 I N 0.055 120.634 120.570 0.015 0.000 2.315 140 I HA -0.076 4.091 4.170 -0.004 0.000 0.248 140 I C 2.486 178.649 176.117 0.077 0.000 1.117 140 I CA 0.342 61.677 61.300 0.057 0.000 1.404 140 I CB 0.007 38.026 38.000 0.032 0.000 1.071 140 I HN 0.098 nan 8.210 nan 0.000 0.419 141 L N 0.713 121.961 121.223 0.042 0.000 2.093 141 L HA -0.189 4.148 4.340 -0.004 0.000 0.208 141 L C 2.297 179.198 176.870 0.051 0.000 1.085 141 L CA 1.817 56.677 54.840 0.033 0.000 0.755 141 L CB -0.688 41.377 42.059 0.010 0.000 0.904 141 L HN 0.170 nan 8.230 nan 0.000 0.435 142 E N -2.058 118.178 120.200 0.060 0.000 2.077 142 E HA -0.282 4.066 4.350 -0.004 0.000 0.193 142 E C 1.933 178.621 176.600 0.147 0.000 0.989 142 E CA 1.268 57.713 56.400 0.076 0.000 0.800 142 E CB -0.176 29.556 29.700 0.052 0.000 0.746 142 E HN 0.461 nan 8.360 nan 0.000 0.452 143 Y N -0.081 120.207 120.300 -0.019 0.000 2.395 143 Y HA -0.037 4.510 4.550 -0.004 0.000 0.293 143 Y C 1.575 177.511 175.900 0.060 0.000 1.123 143 Y CA 0.527 58.607 58.100 -0.033 0.000 1.227 143 Y CB 0.062 38.445 38.460 -0.129 0.000 1.012 143 Y HN 0.033 nan 8.280 nan 0.000 0.552 144 L N -0.843 120.435 121.223 0.091 0.000 2.456 144 L HA -0.118 4.220 4.340 -0.004 0.000 0.224 144 L C 2.295 179.184 176.870 0.031 0.000 1.148 144 L CA 1.636 56.513 54.840 0.061 0.000 0.825 144 L CB -0.870 41.213 42.059 0.040 0.000 0.937 144 L HN 0.089 nan 8.230 nan 0.000 0.450 145 T N -2.381 112.198 114.554 0.041 0.000 3.067 145 T HA 0.015 4.363 4.350 -0.004 0.000 0.261 145 T C 1.573 176.281 174.700 0.014 0.000 1.110 145 T CA 0.610 62.723 62.100 0.021 0.000 1.113 145 T CB 0.244 69.133 68.868 0.036 0.000 0.917 145 T HN 0.056 nan 8.240 nan 0.000 0.499 146 V N 0.691 120.629 119.914 0.040 0.000 3.643 146 V HA 0.382 4.500 4.120 -0.004 0.000 0.280 146 V C 2.225 178.328 176.094 0.015 0.000 1.351 146 V CA 0.638 62.973 62.300 0.058 0.000 1.073 146 V CB 0.027 31.926 31.823 0.127 0.000 0.863 146 V HN 0.429 nan 8.190 nan 0.000 0.436 147 A N -0.276 122.503 122.820 -0.068 0.000 1.933 147 A HA -0.235 4.083 4.320 -0.004 0.000 0.218 147 A C 2.025 179.403 177.584 -0.342 0.000 1.175 147 A CA 1.849 53.645 52.037 -0.402 0.000 0.628 147 A CB -0.415 18.379 19.000 -0.342 0.000 0.814 147 A HN 0.568 nan 8.150 nan 0.000 0.444 148 E N -0.354 119.709 120.200 -0.229 0.000 2.253 148 E HA -0.209 4.138 4.350 -0.004 0.000 0.202 148 E C 1.656 178.163 176.600 -0.155 0.000 1.014 148 E CA 1.723 57.992 56.400 -0.219 0.000 0.823 148 E CB -0.164 29.457 29.700 -0.133 0.000 0.736 148 E HN 0.662 nan 8.360 nan 0.000 0.478 149 V N -2.440 117.418 119.914 -0.092 0.000 3.660 149 V HA 0.174 4.292 4.120 -0.004 0.000 0.276 149 V C 0.683 176.781 176.094 0.007 0.000 1.317 149 V CA -0.327 61.964 62.300 -0.016 0.000 1.097 149 V CB 0.625 32.456 31.823 0.014 0.000 0.863 149 V HN -0.142 nan 8.190 nan 0.000 0.438 150 V N 2.064 121.944 119.914 -0.057 0.000 2.572 150 V HA 0.271 4.389 4.120 -0.004 0.000 0.291 150 V C 1.046 177.208 176.094 0.114 0.000 1.039 150 V CA 0.803 63.089 62.300 -0.024 0.000 1.055 150 V CB 0.746 32.460 31.823 -0.181 0.000 0.969 150 V HN 0.655 nan 8.190 nan 0.000 0.482 151 E N 1.180 121.440 120.200 0.099 0.000 2.633 151 E HA 0.129 4.477 4.350 -0.004 0.000 0.214 151 E C 0.026 176.632 176.600 0.011 0.000 0.898 151 E CA 0.034 56.494 56.400 0.099 0.000 1.422 151 E CB 1.227 30.981 29.700 0.089 0.000 1.398 151 E HN 0.734 nan 8.360 nan 0.000 0.752 152 T N 0.904 115.470 114.554 0.019 0.000 2.932 152 T HA 0.224 4.572 4.350 -0.004 0.000 0.289 152 T C 0.897 175.604 174.700 0.011 0.000 1.039 152 T CA -0.619 61.483 62.100 0.004 0.000 1.024 152 T CB 1.463 70.340 68.868 0.014 0.000 1.090 152 T HN -0.095 nan 8.240 nan 0.000 0.496 153 M N 1.216 120.818 119.600 0.004 0.000 2.358 153 M HA -0.068 4.410 4.480 -0.004 0.000 0.264 153 M C 1.927 178.244 176.300 0.027 0.000 1.064 153 M CA 1.532 56.840 55.300 0.014 0.000 1.093 153 M CB -0.985 31.620 32.600 0.007 0.000 1.401 153 M HN 0.731 nan 8.290 nan 0.000 0.440 154 E N -0.443 119.774 120.200 0.029 0.000 2.076 154 E HA -0.134 4.214 4.350 -0.004 0.000 0.190 154 E C 1.330 177.964 176.600 0.057 0.000 0.979 154 E CA 0.985 57.408 56.400 0.039 0.000 0.807 154 E CB -0.383 29.336 29.700 0.032 0.000 0.761 154 E HN 0.319 nan 8.360 nan 0.000 0.454 155 D N 1.242 121.677 120.400 0.059 0.000 2.149 155 D HA -0.166 4.472 4.640 -0.004 0.000 0.198 155 D C 1.977 178.343 176.300 0.110 0.000 0.990 155 D CA 0.805 54.855 54.000 0.084 0.000 0.839 155 D CB -0.160 40.680 40.800 0.068 0.000 0.948 155 D HN 0.177 nan 8.370 nan 0.000 0.460 156 L N 0.235 121.501 121.223 0.071 0.000 2.109 156 L HA -0.111 4.226 4.340 -0.004 0.000 0.207 156 L C 2.233 179.173 176.870 0.116 0.000 1.086 156 L CA 0.565 55.446 54.840 0.069 0.000 0.760 156 L CB 0.050 42.124 42.059 0.024 0.000 0.910 156 L HN -0.129 nan 8.230 nan 0.000 0.437 157 V N -0.344 119.624 119.914 0.088 0.000 2.287 157 V HA -0.331 3.787 4.120 -0.004 0.000 0.248 157 V C 2.535 178.695 176.094 0.110 0.000 1.053 157 V CA 2.450 64.802 62.300 0.086 0.000 1.027 157 V CB -0.851 31.007 31.823 0.059 0.000 0.646 157 V HN 0.501 nan 8.190 nan 0.000 0.447 158 T N -1.331 113.294 114.554 0.119 0.000 2.720 158 T HA -0.243 4.104 4.350 -0.004 0.000 0.268 158 T C 1.713 176.526 174.700 0.188 0.000 1.037 158 T CA 2.178 64.356 62.100 0.130 0.000 1.144 158 T CB -0.329 68.613 68.868 0.124 0.000 0.864 158 T HN 0.624 nan 8.240 nan 0.000 0.444 159 Y N 1.629 121.976 120.300 0.079 0.000 2.220 159 Y HA -0.130 4.417 4.550 -0.004 0.000 0.291 159 Y C 2.578 178.536 175.900 0.096 0.000 1.129 159 Y CA 1.395 59.541 58.100 0.076 0.000 1.161 159 Y CB -0.409 38.021 38.460 -0.049 0.000 0.997 159 Y HN 0.112 nan 8.280 nan 0.000 0.522 160 T N 0.103 114.846 114.554 0.315 0.000 2.977 160 T HA -0.140 4.208 4.350 -0.004 0.000 0.271 160 T C 1.935 176.703 174.700 0.115 0.000 1.105 160 T CA 1.689 63.912 62.100 0.204 0.000 1.116 160 T CB -0.385 68.576 68.868 0.155 0.000 0.878 160 T HN 0.483 nan 8.240 nan 0.000 0.509 161 K N 1.494 121.954 120.400 0.099 0.000 2.244 161 K HA 0.148 4.466 4.320 -0.004 0.000 0.200 161 K C 2.046 178.665 176.600 0.032 0.000 1.052 161 K CA 0.501 56.823 56.287 0.059 0.000 0.980 161 K CB -0.576 31.956 32.500 0.053 0.000 0.838 161 K HN 0.266 nan 8.250 nan 0.000 0.481 162 N N 0.804 119.526 118.700 0.037 0.000 2.080 162 N HA -0.073 4.664 4.740 -0.004 0.000 0.189 162 N C 1.437 176.924 175.510 -0.038 0.000 1.036 162 N CA 1.167 54.190 53.050 -0.045 0.000 0.846 162 N CB -0.457 37.958 38.487 -0.119 0.000 1.015 162 N HN 0.263 nan 8.380 nan 0.000 0.423 163 L N 1.182 122.478 121.223 0.122 0.000 2.784 163 L HA 0.074 4.412 4.340 -0.004 0.000 0.247 163 L C 1.442 178.341 176.870 0.048 0.000 1.162 163 L CA 0.410 55.316 54.840 0.110 0.000 0.881 163 L CB -0.711 41.382 42.059 0.056 0.000 1.032 163 L HN 0.114 nan 8.230 nan 0.000 0.446 164 G N -0.978 107.836 108.800 0.024 0.000 2.664 164 G HA2 0.024 3.982 3.960 -0.004 0.000 0.216 164 G HA3 0.024 3.982 3.960 -0.004 0.000 0.216 164 G C -0.735 174.167 174.900 0.003 0.000 1.243 164 G CA 0.590 45.703 45.100 0.021 0.000 0.859 164 G HN 0.307 nan 8.290 nan 0.000 0.574 165 P HA -0.269 nan 4.420 nan 0.000 0.229 165 P C 2.034 179.318 177.300 -0.026 0.000 1.147 165 P CA 2.411 65.497 63.100 -0.024 0.000 0.949 165 P CB -0.611 31.063 31.700 -0.043 0.000 0.786 166 G N -1.043 107.737 108.800 -0.034 0.000 2.421 166 G HA2 -0.229 3.729 3.960 -0.004 0.000 0.216 166 G HA3 -0.229 3.729 3.960 -0.004 0.000 0.216 166 G C 1.575 176.468 174.900 -0.013 0.000 1.171 166 G CA 1.001 46.079 45.100 -0.036 0.000 0.775 166 G HN 0.168 nan 8.290 nan 0.000 0.543 167 M N 0.397 119.999 119.600 0.004 0.000 2.236 167 M HA -0.009 4.468 4.480 -0.004 0.000 0.266 167 M C 2.762 179.065 176.300 0.005 0.000 1.070 167 M CA 1.125 56.431 55.300 0.011 0.000 1.137 167 M CB -1.069 31.545 32.600 0.024 0.000 1.378 167 M HN 0.162 nan 8.290 nan 0.000 0.426 168 T N 0.760 115.316 114.554 0.003 0.000 2.665 168 T HA -0.184 4.164 4.350 -0.004 0.000 0.268 168 T C 1.988 176.685 174.700 -0.004 0.000 1.035 168 T CA 1.361 63.462 62.100 0.001 0.000 1.151 168 T CB -0.092 68.776 68.868 -0.000 0.000 0.862 168 T HN 0.294 nan 8.240 nan 0.000 0.438 169 K N 0.475 120.869 120.400 -0.010 0.000 2.001 169 K HA -0.004 4.313 4.320 -0.004 0.000 0.208 169 K C 2.443 179.035 176.600 -0.013 0.000 1.048 169 K CA 1.210 57.488 56.287 -0.014 0.000 0.932 169 K CB -0.405 32.083 32.500 -0.021 0.000 0.715 169 K HN 0.327 nan 8.250 nan 0.000 0.437 170 M N 0.400 119.993 119.600 -0.012 0.000 2.108 170 M HA -0.251 4.226 4.480 -0.004 0.000 0.257 170 M C 1.960 178.256 176.300 -0.007 0.000 1.071 170 M CA 2.103 57.396 55.300 -0.011 0.000 1.093 170 M CB -0.131 32.464 32.600 -0.007 0.000 1.345 170 M HN 0.182 nan 8.290 nan 0.000 0.403 171 A N -0.122 122.696 122.820 -0.003 0.000 1.929 171 A HA -0.179 4.139 4.320 -0.004 0.000 0.216 171 A C 2.148 179.731 177.584 -0.002 0.000 1.176 171 A CA 1.764 53.801 52.037 -0.001 0.000 0.628 171 A CB -0.664 18.338 19.000 0.003 0.000 0.816 171 A HN 0.609 nan 8.150 nan 0.000 0.444 172 K N -1.079 119.319 120.400 -0.003 0.000 2.365 172 K HA 0.038 4.356 4.320 -0.004 0.000 0.199 172 K C 1.789 178.385 176.600 -0.006 0.000 1.045 172 K CA 0.845 57.130 56.287 -0.003 0.000 0.962 172 K CB -0.158 32.339 32.500 -0.004 0.000 0.759 172 K HN 0.530 nan 8.250 nan 0.000 0.469 173 M N 0.280 119.874 119.600 -0.009 0.000 2.257 173 M HA -0.062 4.415 4.480 -0.004 0.000 0.260 173 M C 1.876 178.169 176.300 -0.011 0.000 1.102 173 M CA 0.686 55.978 55.300 -0.013 0.000 1.169 173 M CB -0.071 32.519 32.600 -0.018 0.000 1.323 173 M HN 0.019 nan 8.290 nan 0.000 0.447 174 I N 0.999 121.563 120.570 -0.010 0.000 2.315 174 I HA -0.296 3.871 4.170 -0.004 0.000 0.251 174 I C 1.917 178.033 176.117 -0.002 0.000 1.125 174 I CA 1.737 63.033 61.300 -0.007 0.000 1.392 174 I CB -1.508 36.489 38.000 -0.005 0.000 1.065 174 I HN 0.378 nan 8.210 nan 0.000 0.424 175 D N 0.959 121.359 120.400 -0.001 0.000 2.084 175 D HA -0.177 4.461 4.640 -0.004 0.000 0.199 175 D C 2.059 178.360 176.300 0.002 0.000 0.981 175 D CA 1.435 55.436 54.000 0.002 0.000 0.841 175 D CB -0.012 40.789 40.800 0.003 0.000 0.997 175 D HN 0.331 nan 8.370 nan 0.000 0.454 176 E N -0.395 119.805 120.200 -0.000 0.000 2.147 176 E HA -0.288 4.060 4.350 -0.004 0.000 0.199 176 E C 2.228 178.826 176.600 -0.003 0.000 1.005 176 E CA 1.015 57.415 56.400 -0.001 0.000 0.810 176 E CB -0.135 29.564 29.700 -0.002 0.000 0.736 176 E HN 0.102 nan 8.360 nan 0.000 0.460 177 R N 1.546 122.042 120.500 -0.007 0.000 2.081 177 R HA -0.165 4.172 4.340 -0.004 0.000 0.235 177 R C 2.356 178.652 176.300 -0.006 0.000 1.131 177 R CA 1.751 57.844 56.100 -0.012 0.000 0.960 177 R CB -0.499 29.791 30.300 -0.016 0.000 0.856 177 R HN 0.125 nan 8.270 nan 0.000 0.436 178 Q N 0.703 120.505 119.800 0.002 0.000 2.135 178 Q HA -0.244 4.093 4.340 -0.004 0.000 0.204 178 Q C 1.767 177.775 176.000 0.012 0.000 0.981 178 Q CA 2.094 57.905 55.803 0.013 0.000 0.856 178 Q CB -0.136 28.611 28.738 0.015 0.000 0.902 178 Q HN 0.594 nan 8.270 nan 0.000 0.425 179 Q N -0.071 119.733 119.800 0.007 0.000 2.084 179 Q HA -0.118 4.220 4.340 -0.004 0.000 0.202 179 Q C 1.838 177.841 176.000 0.004 0.000 0.978 179 Q CA 1.446 57.253 55.803 0.006 0.000 0.844 179 Q CB 0.088 28.829 28.738 0.005 0.000 0.898 179 Q HN 0.354 nan 8.270 nan 0.000 0.426 180 E N 0.068 120.267 120.200 -0.001 0.000 2.472 180 E HA -0.051 4.296 4.350 -0.004 0.000 0.200 180 E C 0.102 176.691 176.600 -0.018 0.000 1.046 180 E CA 0.419 56.814 56.400 -0.008 0.000 0.871 180 E CB 0.020 29.710 29.700 -0.016 0.000 0.806 180 E HN 0.382 nan 8.360 nan 0.000 0.533 181 L N -0.249 120.971 121.223 -0.005 0.000 2.418 181 L HA 0.132 4.470 4.340 -0.004 0.000 0.265 181 L C 1.449 178.337 176.870 0.029 0.000 1.143 181 L CA 0.036 54.883 54.840 0.012 0.000 0.809 181 L CB 1.116 43.206 42.059 0.052 0.000 1.124 181 L HN -0.162 nan 8.230 nan 0.000 0.456 182 T N -1.692 112.900 114.554 0.063 0.000 2.959 182 T HA 0.113 4.460 4.350 -0.004 0.000 0.254 182 T C -0.077 174.577 174.700 -0.076 0.000 1.003 182 T CA 0.014 62.126 62.100 0.020 0.000 0.950 182 T CB -0.023 68.887 68.868 0.071 0.000 1.090 182 T HN 0.428 nan 8.240 nan 0.000 0.503 183 H N 1.809 120.828 119.070 -0.085 0.000 2.640 183 H HA 0.378 4.932 4.556 -0.004 0.000 0.297 183 H C 0.997 176.231 175.328 -0.156 0.000 1.073 183 H CA -0.292 55.629 56.048 -0.213 0.000 1.305 183 H CB 1.341 30.762 29.762 -0.569 0.000 1.404 183 H HN 0.123 nan 8.280 nan 0.000 0.459 184 Q N 2.938 122.710 119.800 -0.047 0.000 2.181 184 Q HA -0.213 4.124 4.340 -0.004 0.000 0.205 184 Q C 1.852 177.863 176.000 0.018 0.000 0.980 184 Q CA 1.908 57.704 55.803 -0.012 0.000 0.862 184 Q CB 0.188 28.910 28.738 -0.026 0.000 0.905 184 Q HN 0.840 nan 8.270 nan 0.000 0.429 185 E N -1.195 119.004 120.200 -0.001 0.000 2.338 185 E HA -0.224 4.123 4.350 -0.004 0.000 0.197 185 E C 1.153 177.882 176.600 0.215 0.000 1.007 185 E CA 1.079 57.524 56.400 0.075 0.000 0.849 185 E CB -0.038 29.704 29.700 0.071 0.000 0.774 185 E HN 0.711 nan 8.360 nan 0.000 0.506 186 H N -0.509 118.600 119.070 0.066 0.000 2.418 186 H HA 0.193 4.748 4.556 -0.002 0.000 0.300 186 H C 2.157 177.502 175.328 0.028 0.000 1.041 186 H CA 0.148 56.220 56.048 0.041 0.000 1.364 186 H CB 0.246 30.032 29.762 0.040 0.000 1.439 186 H HN 0.020 nan 8.280 nan 0.000 0.540 187 R N 0.711 121.300 120.500 0.150 0.000 2.127 187 R HA -0.098 4.239 4.340 -0.004 0.000 0.238 187 R C 2.231 178.568 176.300 0.060 0.000 1.134 187 R CA 1.014 57.162 56.100 0.080 0.000 0.975 187 R CB -0.269 30.062 30.300 0.052 0.000 0.865 187 R HN 0.135 nan 8.270 nan 0.000 0.447 188 V N 1.286 121.239 119.914 0.065 0.000 2.270 188 V HA -0.264 3.854 4.120 -0.004 0.000 0.245 188 V C 2.347 178.467 176.094 0.044 0.000 1.043 188 V CA 1.692 64.020 62.300 0.046 0.000 1.014 188 V CB -0.312 31.538 31.823 0.045 0.000 0.645 188 V HN 0.251 nan 8.190 nan 0.000 0.447 189 M N -0.786 118.848 119.600 0.057 0.000 2.065 189 M HA -0.207 4.271 4.480 -0.004 0.000 0.259 189 M C 2.081 178.394 176.300 0.022 0.000 1.071 189 M CA 2.097 57.420 55.300 0.039 0.000 1.109 189 M CB -0.424 32.203 32.600 0.046 0.000 1.313 189 M HN 0.225 nan 8.290 nan 0.000 0.408 190 L N -1.206 120.031 121.223 0.024 0.000 2.043 190 L HA -0.277 4.061 4.340 -0.004 0.000 0.212 190 L C 2.292 179.169 176.870 0.012 0.000 1.075 190 L CA 1.188 56.036 54.840 0.013 0.000 0.752 190 L CB -0.850 41.219 42.059 0.016 0.000 0.891 190 L HN 0.204 nan 8.230 nan 0.000 0.432 191 V N -0.180 119.745 119.914 0.018 0.000 2.346 191 V HA -0.228 3.890 4.120 -0.004 0.000 0.244 191 V C 2.044 178.145 176.094 0.013 0.000 1.037 191 V CA 1.934 64.243 62.300 0.015 0.000 1.029 191 V CB -0.581 31.253 31.823 0.017 0.000 0.663 191 V HN 0.486 nan 8.190 nan 0.000 0.454 192 N N -0.185 118.524 118.700 0.015 0.000 2.060 192 N HA -0.221 4.517 4.740 -0.004 0.000 0.195 192 N C 2.004 177.519 175.510 0.009 0.000 1.028 192 N CA 1.725 54.783 53.050 0.013 0.000 0.861 192 N CB -0.198 38.298 38.487 0.015 0.000 1.029 192 N HN 0.305 nan 8.380 nan 0.000 0.428 193 S N 0.337 116.041 115.700 0.006 0.000 2.368 193 S HA -0.063 4.405 4.470 -0.004 0.000 0.224 193 S C 1.823 176.423 174.600 -0.000 0.000 1.029 193 S CA 0.854 59.054 58.200 -0.001 0.000 0.988 193 S CB -0.115 63.081 63.200 -0.006 0.000 0.838 193 S HN 0.222 nan 8.310 nan 0.000 0.462 194 M N 2.187 121.789 119.600 0.002 0.000 2.296 194 M HA 0.008 4.485 4.480 -0.004 0.000 0.265 194 M C 1.348 177.651 176.300 0.006 0.000 1.064 194 M CA 1.302 56.604 55.300 0.003 0.000 1.109 194 M CB -0.833 31.769 32.600 0.004 0.000 1.396 194 M HN 0.282 nan 8.290 nan 0.000 0.430 195 N N -1.630 117.075 118.700 0.008 0.000 2.135 195 N HA -0.131 4.607 4.740 -0.004 0.000 0.186 195 N C 1.375 176.892 175.510 0.011 0.000 1.027 195 N CA 1.732 54.789 53.050 0.011 0.000 0.849 195 N CB -0.161 38.333 38.487 0.012 0.000 1.002 195 N HN 0.331 nan 8.380 nan 0.000 0.425 196 T N 1.085 115.645 114.554 0.010 0.000 2.635 196 T HA -0.141 4.206 4.350 -0.004 0.000 0.267 196 T C 2.161 176.865 174.700 0.007 0.000 1.040 196 T CA 1.093 63.199 62.100 0.010 0.000 1.156 196 T CB -0.477 68.393 68.868 0.004 0.000 0.863 196 T HN -0.016 nan 8.240 nan 0.000 0.430 197 V N 1.453 121.369 119.914 0.002 0.000 2.252 197 V HA -0.257 3.861 4.120 -0.004 0.000 0.249 197 V C 2.473 178.574 176.094 0.012 0.000 1.056 197 V CA 1.834 64.136 62.300 0.003 0.000 1.022 197 V CB -0.513 31.310 31.823 0.000 0.000 0.641 197 V HN 0.480 nan 8.190 nan 0.000 0.445 198 K N -0.253 120.155 120.400 0.013 0.000 2.209 198 K HA -0.205 4.113 4.320 -0.004 0.000 0.204 198 K C 2.114 178.726 176.600 0.020 0.000 1.048 198 K CA 1.629 57.926 56.287 0.016 0.000 0.940 198 K CB -0.097 32.411 32.500 0.014 0.000 0.729 198 K HN 0.806 nan 8.250 nan 0.000 0.451 199 E N 0.531 120.743 120.200 0.020 0.000 2.276 199 E HA -0.064 4.284 4.350 -0.004 0.000 0.193 199 E C 1.795 178.411 176.600 0.027 0.000 0.983 199 E CA 0.249 56.663 56.400 0.023 0.000 0.861 199 E CB -0.079 29.635 29.700 0.022 0.000 0.817 199 E HN 0.191 nan 8.360 nan 0.000 0.485 200 L N 1.079 122.318 121.223 0.026 0.000 2.395 200 L HA -0.009 4.329 4.340 -0.004 0.000 0.218 200 L C 2.529 179.417 176.870 0.030 0.000 1.130 200 L CA 0.142 55.000 54.840 0.030 0.000 0.826 200 L CB -0.248 41.822 42.059 0.019 0.000 0.941 200 L HN 0.314 nan 8.230 nan 0.000 0.451 201 L N 1.184 122.426 121.223 0.031 0.000 1.989 201 L HA -0.152 4.186 4.340 -0.004 0.000 0.211 201 L C -0.265 176.630 176.870 0.043 0.000 1.071 201 L CA 2.269 57.133 54.840 0.040 0.000 0.749 201 L CB -1.478 40.605 42.059 0.041 0.000 0.890 201 L HN 0.207 nan 8.230 nan 0.000 0.431 202 P HA -0.071 nan 4.420 nan 0.000 0.221 202 P C 1.979 179.299 177.300 0.034 0.000 1.150 202 P CA 0.741 63.862 63.100 0.036 0.000 0.800 202 P CB 0.102 31.820 31.700 0.031 0.000 0.787 203 V N 0.017 119.952 119.914 0.035 0.000 2.343 203 V HA -0.213 3.905 4.120 -0.004 0.000 0.247 203 V C 2.397 178.512 176.094 0.034 0.000 1.051 203 V CA 1.435 63.758 62.300 0.038 0.000 1.036 203 V CB -1.149 30.703 31.823 0.049 0.000 0.654 203 V HN 0.129 nan 8.190 nan 0.000 0.451 204 L N -0.291 120.950 121.223 0.030 0.000 1.976 204 L HA -0.206 4.131 4.340 -0.004 0.000 0.209 204 L C 2.437 179.308 176.870 0.001 0.000 1.071 204 L CA 2.296 57.143 54.840 0.012 0.000 0.746 204 L CB -0.335 41.736 42.059 0.021 0.000 0.890 204 L HN 0.248 nan 8.230 nan 0.000 0.432 205 I N -0.326 120.258 120.570 0.023 0.000 2.151 205 I HA -0.359 3.809 4.170 -0.004 0.000 0.243 205 I C 2.607 178.735 176.117 0.019 0.000 1.080 205 I CA 1.603 62.917 61.300 0.023 0.000 1.339 205 I CB -0.423 37.605 38.000 0.047 0.000 1.039 205 I HN 0.216 nan 8.210 nan 0.000 0.409 206 S N 0.464 116.179 115.700 0.024 0.000 2.387 206 S HA -0.219 4.249 4.470 -0.004 0.000 0.230 206 S C 2.170 176.787 174.600 0.028 0.000 1.035 206 S CA 1.477 59.692 58.200 0.025 0.000 1.014 206 S CB -0.438 62.777 63.200 0.025 0.000 0.836 206 S HN 0.590 nan 8.310 nan 0.000 0.466 207 A N 0.464 123.298 122.820 0.025 0.000 2.016 207 A HA 0.155 4.473 4.320 -0.004 0.000 0.217 207 A C 2.044 179.656 177.584 0.046 0.000 1.162 207 A CA 0.884 52.940 52.037 0.032 0.000 0.662 207 A CB -0.389 18.623 19.000 0.020 0.000 0.812 207 A HN 0.464 nan 8.150 nan 0.000 0.450 208 M N -0.951 118.659 119.600 0.015 0.000 2.248 208 M HA -0.010 4.467 4.480 -0.004 0.000 0.265 208 M C 2.038 178.393 176.300 0.092 0.000 1.079 208 M CA 1.095 56.415 55.300 0.034 0.000 1.150 208 M CB -0.105 32.439 32.600 -0.092 0.000 1.366 208 M HN 0.255 nan 8.290 nan 0.000 0.433 209 K N 0.767 121.194 120.400 0.046 0.000 2.020 209 K HA -0.164 4.153 4.320 -0.004 0.000 0.212 209 K C 1.776 178.401 176.600 0.042 0.000 1.050 209 K CA 1.596 57.905 56.287 0.037 0.000 0.929 209 K CB -0.460 32.055 32.500 0.024 0.000 0.714 209 K HN 0.266 nan 8.250 nan 0.000 0.443 210 I N 0.322 120.924 120.570 0.053 0.000 2.185 210 I HA -0.337 3.831 4.170 -0.004 0.000 0.246 210 I C 2.279 178.437 176.117 0.068 0.000 1.088 210 I CA 1.541 62.872 61.300 0.052 0.000 1.347 210 I CB -0.287 37.747 38.000 0.057 0.000 1.041 210 I HN 0.139 nan 8.210 nan 0.000 0.415 211 F N 0.813 120.743 119.950 -0.034 0.000 2.098 211 F HA -0.173 4.352 4.527 -0.004 0.000 0.294 211 F C 2.417 178.195 175.800 -0.037 0.000 1.107 211 F CA 1.506 59.484 58.000 -0.037 0.000 1.234 211 F CB -0.246 38.724 39.000 -0.050 0.000 1.002 211 F HN -0.264 nan 8.300 nan 0.000 0.472 212 V N -0.059 119.802 119.914 -0.089 0.000 2.380 212 V HA -0.353 3.765 4.120 -0.004 0.000 0.251 212 V C 2.285 178.260 176.094 -0.200 0.000 1.063 212 V CA 2.466 64.659 62.300 -0.179 0.000 1.055 212 V CB -1.134 30.675 31.823 -0.024 0.000 0.657 212 V HN 0.461 nan 8.190 nan 0.000 0.455 213 T N -0.398 114.081 114.554 -0.126 0.000 2.904 213 T HA -0.120 4.228 4.350 -0.004 0.000 0.267 213 T C 1.872 176.500 174.700 -0.120 0.000 1.059 213 T CA 1.802 63.845 62.100 -0.096 0.000 1.137 213 T CB -0.249 68.591 68.868 -0.047 0.000 0.879 213 T HN 0.766 nan 8.240 nan 0.000 0.467 214 T N -1.048 113.411 114.554 -0.159 0.000 3.129 214 T HA 0.186 4.534 4.350 -0.004 0.000 0.251 214 T C 1.356 175.918 174.700 -0.230 0.000 1.117 214 T CA 0.345 62.353 62.100 -0.154 0.000 1.034 214 T CB -0.011 68.795 68.868 -0.104 0.000 0.968 214 T HN 0.047 nan 8.240 nan 0.000 0.526 215 K N 1.030 121.219 120.400 -0.351 0.000 2.498 215 K HA 0.291 4.608 4.320 -0.004 0.000 0.207 215 K C 0.375 176.841 176.600 -0.223 0.000 1.033 215 K CA -0.099 55.964 56.287 -0.373 0.000 1.138 215 K CB 0.023 32.105 32.500 -0.698 0.000 0.860 215 K HN 0.444 nan 8.250 nan 0.000 0.490 216 N N -0.555 118.048 118.700 -0.160 0.000 1.900 216 N HA -0.035 4.703 4.740 -0.004 0.000 0.227 216 N C -0.348 175.116 175.510 -0.077 0.000 1.411 216 N CA 0.248 53.236 53.050 -0.103 0.000 0.780 216 N CB 1.182 39.613 38.487 -0.093 0.000 1.082 216 N HN 0.029 nan 8.380 nan 0.000 0.505 217 T N -0.444 114.061 114.554 -0.082 0.000 3.218 217 T HA 0.305 4.653 4.350 -0.004 0.000 0.236 217 T C 0.556 175.220 174.700 -0.060 0.000 1.005 217 T CA -0.310 61.754 62.100 -0.060 0.000 1.055 217 T CB 0.187 69.022 68.868 -0.054 0.000 1.136 217 T HN -0.056 nan 8.240 nan 0.000 0.577 218 K N 1.053 121.417 120.400 -0.060 0.000 2.595 218 K HA -0.335 3.982 4.320 -0.004 0.000 0.214 218 K C 1.191 177.762 176.600 -0.048 0.000 0.840 218 K CA 1.639 57.894 56.287 -0.053 0.000 0.641 218 K CB -0.754 31.723 32.500 -0.038 0.000 1.273 218 K HN 0.845 nan 8.250 nan 0.000 0.470 219 S N -4.556 111.113 115.700 -0.052 0.000 6.155 219 S HA 0.249 4.717 4.470 -0.004 0.000 0.106 219 S C 0.931 175.507 174.600 -0.041 0.000 1.181 219 S CA 0.267 58.442 58.200 -0.042 0.000 1.352 219 S CB -0.288 62.895 63.200 -0.028 0.000 2.017 219 S HN 0.412 nan 8.310 nan 0.000 0.611 220 Q N 0.923 120.703 119.800 -0.033 0.000 1.341 220 Q HA 0.017 4.355 4.340 -0.004 0.000 0.428 220 Q C 0.823 176.815 176.000 -0.015 0.000 0.983 220 Q CA 1.760 57.548 55.803 -0.024 0.000 0.569 220 Q CB -2.180 26.541 28.738 -0.029 0.000 4.882 220 Q HN 2.297 nan 8.270 nan 0.000 0.593 221 G N -0.213 108.583 108.800 -0.007 0.000 2.857 221 G HA2 0.512 4.469 3.960 -0.004 0.000 0.326 221 G HA3 0.512 4.469 3.960 -0.004 0.000 0.326 221 G C 0.699 175.611 174.900 0.020 0.000 0.950 221 G CA 0.319 45.422 45.100 0.005 0.000 1.400 221 G HN 1.007 nan 8.290 nan 0.000 0.473 222 I N 0.955 121.539 120.570 0.024 0.000 2.876 222 I HA 0.014 4.181 4.170 -0.004 0.000 0.264 222 I C 2.128 178.314 176.117 0.116 0.000 1.204 222 I CA 0.471 61.808 61.300 0.063 0.000 1.485 222 I CB 0.347 38.357 38.000 0.017 0.000 1.103 222 I HN 0.321 nan 8.210 nan 0.000 0.446 223 E N 1.048 121.291 120.200 0.071 0.000 2.038 223 E HA -0.285 4.062 4.350 -0.004 0.000 0.195 223 E C 1.903 178.538 176.600 0.057 0.000 1.000 223 E CA 1.401 57.838 56.400 0.061 0.000 0.803 223 E CB -0.155 29.566 29.700 0.034 0.000 0.750 223 E HN 0.293 nan 8.360 nan 0.000 0.448 224 E N -0.233 119.993 120.200 0.044 0.000 2.118 224 E HA -0.112 4.236 4.350 -0.004 0.000 0.195 224 E C 1.772 178.400 176.600 0.047 0.000 0.992 224 E CA 1.281 57.699 56.400 0.030 0.000 0.804 224 E CB -0.317 29.393 29.700 0.017 0.000 0.741 224 E HN 0.277 nan 8.360 nan 0.000 0.458 225 A N 0.322 123.195 122.820 0.088 0.000 1.929 225 A HA -0.063 4.254 4.320 -0.004 0.000 0.216 225 A C 2.207 179.865 177.584 0.123 0.000 1.176 225 A CA 1.234 53.348 52.037 0.128 0.000 0.628 225 A CB -0.609 18.506 19.000 0.191 0.000 0.816 225 A HN 0.388 nan 8.150 nan 0.000 0.444 226 L N -0.300 120.995 121.223 0.120 0.000 2.156 226 L HA -0.097 4.241 4.340 -0.004 0.000 0.208 226 L C 2.195 179.025 176.870 -0.067 0.000 1.095 226 L CA 2.060 56.863 54.840 -0.062 0.000 0.770 226 L CB -0.319 41.714 42.059 -0.043 0.000 0.914 226 L HN 0.423 nan 8.230 nan 0.000 0.439 227 K N -0.630 119.768 120.400 -0.004 0.000 2.167 227 K HA -0.077 4.240 4.320 -0.004 0.000 0.203 227 K C 1.465 178.092 176.600 0.045 0.000 1.052 227 K CA 1.431 57.725 56.287 0.012 0.000 0.956 227 K CB -0.699 31.811 32.500 0.017 0.000 0.735 227 K HN 0.498 nan 8.250 nan 0.000 0.451 228 N N 1.173 119.891 118.700 0.029 0.000 2.166 228 N HA -0.134 4.604 4.740 -0.004 0.000 0.186 228 N C 2.102 177.660 175.510 0.080 0.000 1.019 228 N CA 0.592 53.674 53.050 0.054 0.000 0.856 228 N CB -0.025 38.473 38.487 0.019 0.000 0.993 228 N HN 0.239 nan 8.380 nan 0.000 0.426 229 R N 1.480 121.982 120.500 0.004 0.000 2.073 229 R HA -0.047 4.291 4.340 -0.004 0.000 0.234 229 R C 1.473 177.745 176.300 -0.047 0.000 1.134 229 R CA 1.365 57.433 56.100 -0.054 0.000 0.952 229 R CB -0.225 29.966 30.300 -0.181 0.000 0.850 229 R HN 0.360 nan 8.270 nan 0.000 0.433 230 N N -0.591 118.082 118.700 -0.045 0.000 2.223 230 N HA -0.187 4.550 4.740 -0.004 0.000 0.185 230 N C 1.586 177.107 175.510 0.018 0.000 1.016 230 N CA 1.079 54.109 53.050 -0.033 0.000 0.863 230 N CB -0.118 38.348 38.487 -0.035 0.000 0.983 230 N HN 0.163 nan 8.380 nan 0.000 0.429 231 F N 1.789 121.708 119.950 -0.051 0.000 2.149 231 F HA -0.085 4.439 4.527 -0.004 0.000 0.294 231 F C 2.345 178.127 175.800 -0.030 0.000 1.095 231 F CA 1.079 59.059 58.000 -0.034 0.000 1.276 231 F CB -0.541 38.443 39.000 -0.026 0.000 1.023 231 F HN -0.124 nan 8.300 nan 0.000 0.480 232 T N 0.328 114.944 114.554 0.103 0.000 2.665 232 T HA -0.225 4.123 4.350 -0.004 0.000 0.268 232 T C 2.134 176.773 174.700 -0.102 0.000 1.035 232 T CA 1.831 63.928 62.100 -0.005 0.000 1.151 232 T CB -0.883 68.019 68.868 0.057 0.000 0.862 232 T HN 0.151 nan 8.240 nan 0.000 0.438 233 V N 2.191 122.054 119.914 -0.086 0.000 2.332 233 V HA -0.238 3.879 4.120 -0.004 0.000 0.248 233 V C 2.704 178.727 176.094 -0.119 0.000 1.055 233 V CA 2.299 64.547 62.300 -0.086 0.000 1.038 233 V CB -0.731 31.044 31.823 -0.080 0.000 0.651 233 V HN 0.734 nan 8.190 nan 0.000 0.450 234 E N -0.594 119.502 120.200 -0.174 0.000 2.072 234 E HA -0.237 4.110 4.350 -0.004 0.000 0.190 234 E C 2.191 178.641 176.600 -0.250 0.000 0.982 234 E CA 0.959 57.242 56.400 -0.195 0.000 0.803 234 E CB -0.296 29.284 29.700 -0.200 0.000 0.755 234 E HN 0.271 nan 8.360 nan 0.000 0.453 235 K N 0.647 120.811 120.400 -0.393 0.000 2.097 235 K HA -0.050 4.268 4.320 -0.004 0.000 0.206 235 K C 2.107 178.606 176.600 -0.168 0.000 1.049 235 K CA 1.588 57.677 56.287 -0.330 0.000 0.933 235 K CB -0.321 31.936 32.500 -0.405 0.000 0.717 235 K HN 0.358 nan 8.250 nan 0.000 0.442 236 M N -0.011 119.512 119.600 -0.128 0.000 2.099 236 M HA -0.131 4.347 4.480 -0.004 0.000 0.262 236 M C 2.182 178.448 176.300 -0.058 0.000 1.067 236 M CA 1.356 56.616 55.300 -0.067 0.000 1.124 236 M CB -0.407 32.170 32.600 -0.039 0.000 1.353 236 M HN -0.030 nan 8.290 nan 0.000 0.410 237 S N 1.232 116.893 115.700 -0.065 0.000 2.359 237 S HA -0.203 4.265 4.470 -0.004 0.000 0.222 237 S C 2.165 176.733 174.600 -0.053 0.000 1.038 237 S CA 1.688 59.857 58.200 -0.051 0.000 1.051 237 S CB -0.675 62.493 63.200 -0.054 0.000 0.944 237 S HN 0.574 nan 8.310 nan 0.000 0.433 238 A N 1.890 124.666 122.820 -0.072 0.000 1.892 238 A HA -0.207 4.111 4.320 -0.004 0.000 0.218 238 A C 2.103 179.657 177.584 -0.051 0.000 1.188 238 A CA 1.684 53.683 52.037 -0.064 0.000 0.631 238 A CB -0.627 18.324 19.000 -0.082 0.000 0.822 238 A HN 0.402 nan 8.150 nan 0.000 0.447 239 E N 0.035 120.204 120.200 -0.053 0.000 2.077 239 E HA -0.157 4.190 4.350 -0.004 0.000 0.193 239 E C 2.049 178.632 176.600 -0.030 0.000 0.989 239 E CA 1.208 57.586 56.400 -0.037 0.000 0.800 239 E CB -0.462 29.219 29.700 -0.032 0.000 0.746 239 E HN 0.741 nan 8.360 nan 0.000 0.452 240 I N 1.489 122.042 120.570 -0.029 0.000 2.286 240 I HA -0.227 3.941 4.170 -0.004 0.000 0.248 240 I C 1.827 177.929 176.117 -0.025 0.000 1.115 240 I CA 0.822 62.108 61.300 -0.022 0.000 1.392 240 I CB -0.526 37.464 38.000 -0.017 0.000 1.065 240 I HN 0.038 nan 8.210 nan 0.000 0.418 241 N N 0.820 119.503 118.700 -0.029 0.000 2.309 241 N HA -0.187 4.550 4.740 -0.004 0.000 0.182 241 N C 1.792 177.283 175.510 -0.032 0.000 1.018 241 N CA 1.069 54.101 53.050 -0.029 0.000 0.876 241 N CB -0.076 38.393 38.487 -0.031 0.000 0.972 241 N HN 0.404 nan 8.380 nan 0.000 0.434 242 E N 1.202 121.383 120.200 -0.032 0.000 2.033 242 E HA 0.056 4.403 4.350 -0.004 0.000 0.189 242 E C 2.015 178.594 176.600 -0.036 0.000 0.979 242 E CA 0.575 56.955 56.400 -0.034 0.000 0.802 242 E CB -0.279 29.404 29.700 -0.029 0.000 0.763 242 E HN 0.186 nan 8.360 nan 0.000 0.449 243 I N 0.769 121.322 120.570 -0.029 0.000 2.121 243 I HA -0.369 3.799 4.170 -0.004 0.000 0.243 243 I C 2.384 178.480 176.117 -0.035 0.000 1.047 243 I CA 1.694 62.977 61.300 -0.029 0.000 1.308 243 I CB -0.547 37.441 38.000 -0.021 0.000 1.015 243 I HN 0.220 nan 8.210 nan 0.000 0.410 244 I N 0.029 120.580 120.570 -0.033 0.000 2.423 244 I HA -0.299 3.868 4.170 -0.004 0.000 0.254 244 I C 2.777 178.868 176.117 -0.043 0.000 1.151 244 I CA 1.257 62.536 61.300 -0.035 0.000 1.421 244 I CB -0.415 37.568 38.000 -0.030 0.000 1.079 244 I HN 0.271 nan 8.210 nan 0.000 0.431 245 R N 0.758 121.229 120.500 -0.049 0.000 2.052 245 R HA -0.064 4.273 4.340 -0.004 0.000 0.224 245 R C 2.257 178.505 176.300 -0.086 0.000 1.149 245 R CA 1.150 57.215 56.100 -0.059 0.000 0.962 245 R CB -0.231 30.036 30.300 -0.054 0.000 0.856 245 R HN 0.096 nan 8.270 nan 0.000 0.433 246 V N 1.861 121.718 119.914 -0.096 0.000 2.594 246 V HA -0.203 3.914 4.120 -0.004 0.000 0.253 246 V C 2.247 178.256 176.094 -0.141 0.000 1.069 246 V CA 1.375 63.583 62.300 -0.153 0.000 1.082 246 V CB -0.362 31.390 31.823 -0.119 0.000 0.680 246 V HN 0.330 nan 8.190 nan 0.000 0.469 247 L N -0.762 120.413 121.223 -0.079 0.000 2.275 247 L HA -0.175 4.163 4.340 -0.004 0.000 0.215 247 L C 2.384 179.233 176.870 -0.035 0.000 1.119 247 L CA 1.381 56.192 54.840 -0.049 0.000 0.790 247 L CB -0.337 41.701 42.059 -0.034 0.000 0.919 247 L HN 0.357 nan 8.230 nan 0.000 0.443 248 Q N -0.970 118.797 119.800 -0.055 0.000 2.392 248 Q HA 0.076 4.414 4.340 -0.004 0.000 0.203 248 Q C -0.172 175.799 176.000 -0.048 0.000 0.917 248 Q CA -0.274 55.506 55.803 -0.038 0.000 0.939 248 Q CB 0.518 29.230 28.738 -0.044 0.000 1.063 248 Q HN 0.185 nan 8.270 nan 0.000 0.516 249 L N -0.081 121.079 121.223 -0.106 0.000 2.416 249 L HA 0.028 4.366 4.340 -0.004 0.000 0.272 249 L C 1.131 177.990 176.870 -0.019 0.000 1.161 249 L CA 1.259 56.010 54.840 -0.149 0.000 0.845 249 L CB 1.208 43.005 42.059 -0.438 0.000 1.119 249 L HN -0.058 nan 8.230 nan 0.000 0.464 250 T N -0.399 114.154 114.554 -0.002 0.000 3.029 250 T HA 0.199 4.547 4.350 -0.004 0.000 0.256 250 T C 0.397 175.073 174.700 -0.041 0.000 0.914 250 T CA 0.746 62.875 62.100 0.047 0.000 0.880 250 T CB 0.079 68.858 68.868 -0.148 0.000 1.246 250 T HN 0.716 nan 8.240 nan 0.000 0.523 251 S N 0.000 115.673 115.700 -0.045 0.000 2.498 251 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 251 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 251 S CB 0.000 63.179 63.200 -0.035 0.000 0.593 251 S HN 0.000 nan 8.310 nan 0.000 0.517