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 3e1d_1_Z DATA FIRST_RESID 1 DATA SEQUENCE MLADKESLIE ALKLALSTEY NVKRNFTQSV EIILTFKGID XKKGDLKLRE DATA SEQUENCE IVPLPKQPSK AKRVLVVPSS EQLEYAKKAS PKVVITREEL QKLQGQKRPV DATA SEQUENCE KKLARQNEWF LINQESXALA GRILGPALGP RGKFPTPLPN TADISEYINR DATA SEQUENCE FKRSVLVKTK DQPQVQVFIG TEDXKPEDLA ENAIAVLNAI ENKAKVETNL DATA SEQUENCE RNIYVKTTXG KAVKVKR 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 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 0.913 122.143 121.223 0.012 0.000 1.982 2 L HA 0.578 4.918 4.340 0.000 0.000 0.206 2 L C 1.088 177.951 176.870 -0.011 0.000 1.078 2 L CA 1.485 56.326 54.840 0.000 0.000 0.749 2 L CB -0.560 41.502 42.059 0.006 0.000 0.894 2 L HN 0.899 nan 8.230 nan 0.000 0.436 3 A N -2.030 120.785 122.820 -0.008 0.000 2.557 3 A HA 0.550 4.870 4.320 0.000 0.000 0.292 3 A C -1.835 175.745 177.584 -0.006 0.000 1.139 3 A CA -0.599 51.432 52.037 -0.009 0.000 0.665 3 A CB 1.561 20.552 19.000 -0.015 0.000 1.285 3 A HN 0.088 nan 8.150 nan 0.000 0.433 4 D N -0.803 119.593 120.400 -0.008 0.000 2.477 4 D HA 0.364 5.004 4.640 0.000 0.000 0.234 4 D C 0.703 176.996 176.300 -0.011 0.000 1.048 4 D CA -0.294 53.701 54.000 -0.008 0.000 0.959 4 D CB 1.959 42.755 40.800 -0.006 0.000 1.408 4 D HN 0.586 nan 8.370 nan 0.000 0.496 5 K N 0.833 121.226 120.400 -0.012 0.000 2.009 5 K HA -0.195 4.126 4.320 0.000 0.000 0.210 5 K C 1.237 177.826 176.600 -0.018 0.000 1.049 5 K CA 1.265 57.543 56.287 -0.015 0.000 0.929 5 K CB -0.028 32.464 32.500 -0.014 0.000 0.714 5 K HN 0.155 nan 8.250 nan 0.000 0.440 6 E N 1.212 121.402 120.200 -0.016 0.000 2.171 6 E HA -0.178 4.172 4.350 0.000 0.000 0.197 6 E C 2.124 178.711 176.600 -0.021 0.000 0.997 6 E CA 1.402 57.791 56.400 -0.018 0.000 0.810 6 E CB -0.338 29.354 29.700 -0.015 0.000 0.738 6 E HN 0.360 nan 8.360 nan 0.000 0.467 7 S N -0.879 114.809 115.700 -0.019 0.000 2.419 7 S HA -0.054 4.416 4.470 0.000 0.000 0.233 7 S C 1.583 176.167 174.600 -0.026 0.000 1.016 7 S CA 0.789 58.977 58.200 -0.020 0.000 0.974 7 S CB -0.002 63.190 63.200 -0.014 0.000 0.786 7 S HN 0.194 nan 8.310 nan 0.000 0.492 8 L N -0.036 121.171 121.223 -0.028 0.000 2.200 8 L HA 0.196 4.536 4.340 0.000 0.000 0.200 8 L C 2.244 179.087 176.870 -0.044 0.000 1.072 8 L CA 0.488 55.306 54.840 -0.035 0.000 0.787 8 L CB -0.557 41.483 42.059 -0.031 0.000 0.957 8 L HN 0.241 nan 8.230 nan 0.000 0.459 9 I N 0.683 121.230 120.570 -0.038 0.000 2.151 9 I HA -0.342 3.828 4.170 0.000 0.000 0.243 9 I C 2.559 178.648 176.117 -0.046 0.000 1.080 9 I CA 1.685 62.961 61.300 -0.040 0.000 1.339 9 I CB -0.241 37.740 38.000 -0.031 0.000 1.039 9 I HN 0.346 nan 8.210 nan 0.000 0.409 10 E N 0.557 120.732 120.200 -0.042 0.000 2.333 10 E HA -0.209 4.141 4.350 0.000 0.000 0.198 10 E C 1.924 178.486 176.600 -0.063 0.000 1.007 10 E CA 1.060 57.433 56.400 -0.044 0.000 0.845 10 E CB 0.112 29.791 29.700 -0.034 0.000 0.766 10 E HN 0.559 nan 8.360 nan 0.000 0.507 11 A N -0.133 122.642 122.820 -0.075 0.000 2.013 11 A HA 0.131 4.451 4.320 0.000 0.000 0.204 11 A C 1.924 179.425 177.584 -0.138 0.000 1.262 11 A CA -0.186 51.784 52.037 -0.111 0.000 0.800 11 A CB -0.195 18.748 19.000 -0.095 0.000 0.909 11 A HN 0.197 nan 8.150 nan 0.000 0.472 12 L N 0.292 121.451 121.223 -0.107 0.000 2.043 12 L HA -0.244 4.096 4.340 0.000 0.000 0.212 12 L C 2.338 179.151 176.870 -0.095 0.000 1.075 12 L CA 1.676 56.454 54.840 -0.104 0.000 0.752 12 L CB -0.487 41.522 42.059 -0.083 0.000 0.891 12 L HN 0.327 nan 8.230 nan 0.000 0.432 13 K N -0.359 119.994 120.400 -0.078 0.000 2.242 13 K HA -0.253 4.067 4.320 0.000 0.000 0.206 13 K C 1.921 178.480 176.600 -0.069 0.000 1.045 13 K CA 1.560 57.810 56.287 -0.062 0.000 0.930 13 K CB -0.208 32.262 32.500 -0.050 0.000 0.726 13 K HN 0.217 nan 8.250 nan 0.000 0.462 14 L N -0.750 120.405 121.223 -0.113 0.000 2.388 14 L HA 0.185 4.525 4.340 0.000 0.000 0.209 14 L C 2.056 178.791 176.870 -0.226 0.000 1.061 14 L CA 0.951 55.702 54.840 -0.148 0.000 0.834 14 L CB -0.154 41.799 42.059 -0.176 0.000 1.029 14 L HN -0.006 nan 8.230 nan 0.000 0.473 15 A N 0.148 122.790 122.820 -0.297 0.000 1.948 15 A HA -0.165 4.155 4.320 0.000 0.000 0.220 15 A C 2.007 179.554 177.584 -0.062 0.000 1.177 15 A CA 1.965 53.856 52.037 -0.245 0.000 0.636 15 A CB -1.029 17.850 19.000 -0.202 0.000 0.815 15 A HN 0.472 nan 8.150 nan 0.000 0.449 16 L N -0.014 121.176 121.223 -0.056 0.000 2.645 16 L HA 0.068 4.408 4.340 0.000 0.000 0.235 16 L C 1.195 178.066 176.870 0.002 0.000 1.150 16 L CA -0.321 54.501 54.840 -0.029 0.000 0.911 16 L CB -0.430 41.602 42.059 -0.044 0.000 1.077 16 L HN 0.295 nan 8.230 nan 0.000 0.438 17 S N -0.342 115.384 115.700 0.045 0.000 2.614 17 S HA 0.029 4.499 4.470 0.000 0.000 0.265 17 S C 1.714 176.338 174.600 0.040 0.000 1.303 17 S CA 0.171 58.403 58.200 0.053 0.000 1.000 17 S CB 1.234 64.488 63.200 0.091 0.000 0.935 17 S HN 0.490 nan 8.310 nan 0.000 0.551 18 T N 0.651 115.214 114.554 0.014 0.000 2.869 18 T HA -0.148 4.202 4.350 0.000 0.000 0.270 18 T C 1.104 175.791 174.700 -0.023 0.000 1.082 18 T CA 1.882 63.978 62.100 -0.006 0.000 1.123 18 T CB -0.517 68.342 68.868 -0.015 0.000 0.856 18 T HN 0.677 nan 8.240 nan 0.000 0.499 19 E N -0.035 120.153 120.200 -0.020 0.000 2.107 19 E HA 0.085 4.435 4.350 0.000 0.000 0.191 19 E C 1.531 177.993 176.600 -0.230 0.000 0.982 19 E CA 1.176 57.498 56.400 -0.131 0.000 0.809 19 E CB -0.214 29.394 29.700 -0.153 0.000 0.756 19 E HN 0.757 nan 8.360 nan 0.000 0.459 20 Y N -0.747 119.525 120.300 -0.047 0.000 2.506 20 Y HA 0.188 4.738 4.550 0.000 0.000 0.287 20 Y C 1.016 176.883 175.900 -0.055 0.000 1.147 20 Y CA -0.014 58.054 58.100 -0.052 0.000 1.241 20 Y CB 0.084 38.509 38.460 -0.057 0.000 1.279 20 Y HN -0.142 nan 8.280 nan 0.000 0.527 21 N N 1.174 119.932 118.700 0.098 0.000 3.127 21 N HA 0.053 4.793 4.740 0.000 0.000 0.317 21 N C -1.068 174.428 175.510 -0.022 0.000 1.242 21 N CA 0.017 53.074 53.050 0.012 0.000 1.203 21 N CB -0.188 38.294 38.487 -0.009 0.000 1.462 21 N HN -0.109 nan 8.380 nan 0.000 0.546 22 V N 2.261 122.159 119.914 -0.027 0.000 2.393 22 V HA -0.058 4.062 4.120 0.000 0.000 0.257 22 V C 0.854 176.918 176.094 -0.050 0.000 1.040 22 V CA -0.009 62.267 62.300 -0.041 0.000 1.097 22 V CB -0.514 31.284 31.823 -0.043 0.000 1.101 22 V HN 0.404 nan 8.190 nan 0.000 0.479 23 K N 4.610 124.976 120.400 -0.056 0.000 2.298 23 K HA 0.280 4.600 4.320 0.000 0.000 0.280 23 K C 0.792 177.359 176.600 -0.054 0.000 1.032 23 K CA -0.372 55.868 56.287 -0.078 0.000 0.958 23 K CB 0.802 33.259 32.500 -0.070 0.000 0.978 23 K HN 0.468 nan 8.250 nan 0.000 0.472 24 R N 2.595 123.057 120.500 -0.063 0.000 1.981 24 R HA 0.126 4.466 4.340 0.000 0.000 0.207 24 R C 0.855 177.169 176.300 0.023 0.000 1.375 24 R CA 1.794 57.891 56.100 -0.004 0.000 1.068 24 R CB -0.087 30.233 30.300 0.033 0.000 0.890 24 R HN 0.788 nan 8.270 nan 0.000 0.481 25 N N -1.873 116.871 118.700 0.073 0.000 2.272 25 N HA 0.184 4.924 4.740 0.000 0.000 0.228 25 N C -0.669 174.972 175.510 0.218 0.000 1.206 25 N CA -0.087 53.057 53.050 0.157 0.000 0.855 25 N CB 0.825 39.441 38.487 0.215 0.000 1.248 25 N HN 0.111 nan 8.380 nan 0.000 0.476 26 F N -1.119 118.841 119.950 0.017 0.000 2.706 26 F HA 0.621 5.148 4.527 0.000 0.000 0.328 26 F C -0.517 175.297 175.800 0.024 0.000 1.123 26 F CA -1.235 56.777 58.000 0.021 0.000 0.978 26 F CB 0.575 39.590 39.000 0.024 0.000 1.404 26 F HN -0.388 nan 8.300 nan 0.000 0.497 27 T N 2.320 116.927 114.554 0.088 0.000 2.754 27 T HA 0.204 4.555 4.350 0.000 0.000 0.282 27 T C -0.177 174.454 174.700 -0.114 0.000 0.923 27 T CA 0.142 62.239 62.100 -0.004 0.000 1.164 27 T CB -0.290 68.650 68.868 0.121 0.000 0.873 27 T HN 0.530 nan 8.240 nan 0.000 0.537 28 Q N 1.663 121.256 119.800 -0.346 0.000 2.162 28 Q HA 0.592 4.932 4.340 0.000 0.000 0.197 28 Q C 0.655 176.611 176.000 -0.073 0.000 1.013 28 Q CA -0.877 54.720 55.803 -0.344 0.000 1.040 28 Q CB 0.705 29.174 28.738 -0.448 0.000 1.114 28 Q HN 0.697 nan 8.270 nan 0.000 0.547 29 S N -1.054 114.635 115.700 -0.018 0.000 2.722 29 S HA 0.713 5.183 4.470 0.000 0.000 0.292 29 S C -0.735 173.787 174.600 -0.131 0.000 1.135 29 S CA -0.790 57.376 58.200 -0.057 0.000 1.003 29 S CB 1.483 64.775 63.200 0.153 0.000 1.067 29 S HN 0.377 nan 8.310 nan 0.000 0.546 30 V N 0.375 120.142 119.914 -0.245 0.000 2.864 30 V HA 0.646 4.767 4.120 0.000 0.000 0.314 30 V C -1.220 174.752 176.094 -0.204 0.000 1.073 30 V CA -0.623 61.564 62.300 -0.189 0.000 0.956 30 V CB 1.949 33.671 31.823 -0.168 0.000 1.023 30 V HN 1.084 nan 8.190 nan 0.000 0.435 31 E N 3.431 123.572 120.200 -0.099 0.000 2.293 31 E HA 0.426 4.776 4.350 0.000 0.000 0.270 31 E C -1.496 175.090 176.600 -0.023 0.000 0.879 31 E CA -0.806 55.572 56.400 -0.037 0.000 0.756 31 E CB 2.832 32.543 29.700 0.019 0.000 1.208 31 E HN 0.549 nan 8.360 nan 0.000 0.428 32 I N 3.209 123.775 120.570 -0.006 0.000 2.342 32 I HA 0.276 4.447 4.170 0.000 0.000 0.291 32 I C -1.355 174.768 176.117 0.010 0.000 1.010 32 I CA -0.387 60.913 61.300 0.000 0.000 1.308 32 I CB 0.373 38.371 38.000 -0.004 0.000 1.400 32 I HN 0.360 nan 8.210 nan 0.000 0.488 33 I N 8.432 129.006 120.570 0.005 0.000 2.433 33 I HA 0.538 4.708 4.170 0.000 0.000 0.292 33 I C -0.919 175.130 176.117 -0.113 0.000 1.001 33 I CA -0.514 60.771 61.300 -0.024 0.000 1.119 33 I CB 1.642 39.664 38.000 0.037 0.000 1.289 33 I HN 0.508 nan 8.210 nan 0.000 0.438 34 L N 5.512 126.626 121.223 -0.182 0.000 2.516 34 L HA 0.650 4.990 4.340 0.000 0.000 0.267 34 L C -1.185 175.395 176.870 -0.484 0.000 0.957 34 L CA 0.132 54.774 54.840 -0.330 0.000 0.860 34 L CB 1.823 43.721 42.059 -0.267 0.000 1.265 34 L HN 0.588 nan 8.230 nan 0.000 0.403 35 T N 4.178 118.404 114.554 -0.547 0.000 2.841 35 T HA 0.661 5.011 4.350 0.000 0.000 0.283 35 T C -0.875 173.573 174.700 -0.420 0.000 1.000 35 T CA -0.185 61.669 62.100 -0.410 0.000 0.977 35 T CB 1.125 69.821 68.868 -0.287 0.000 0.979 35 T HN 0.257 nan 8.240 nan 0.000 0.446 36 F N 0.806 120.729 119.950 -0.046 0.000 2.631 36 F HA 0.637 5.164 4.527 0.000 0.000 0.350 36 F C 1.394 177.178 175.800 -0.026 0.000 1.080 36 F CA -1.036 56.944 58.000 -0.033 0.000 1.026 36 F CB 1.785 40.773 39.000 -0.019 0.000 1.347 36 F HN 0.427 nan 8.300 nan 0.000 0.501 37 K N -0.484 120.039 120.400 0.205 0.000 2.412 37 K HA 0.260 4.580 4.320 0.000 0.000 0.201 37 K C 1.415 178.055 176.600 0.067 0.000 1.275 37 K CA 0.613 56.958 56.287 0.097 0.000 0.910 37 K CB 0.474 33.018 32.500 0.074 0.000 1.346 37 K HN 0.786 nan 8.250 nan 0.000 0.490 38 G N 1.298 110.133 108.800 0.059 0.000 3.159 38 G HA2 0.113 4.073 3.960 0.000 0.000 0.232 38 G HA3 0.113 4.073 3.960 0.000 0.000 0.232 38 G C 0.268 175.170 174.900 0.003 0.000 1.116 38 G CA -0.375 44.740 45.100 0.025 0.000 0.767 38 G HN 0.189 nan 8.290 nan 0.000 0.547 39 I N 1.954 122.525 120.570 0.003 0.000 2.752 39 I HA 0.131 4.301 4.170 0.000 0.000 0.286 39 I C -0.858 175.244 176.117 -0.025 0.000 1.180 39 I CA 0.716 61.989 61.300 -0.044 0.000 1.404 39 I CB 0.558 38.521 38.000 -0.061 0.000 1.389 39 I HN 0.041 nan 8.210 nan 0.000 0.549 43 K N 1.589 121.971 120.400 -0.031 0.000 2.020 43 K HA -0.131 4.189 4.320 0.000 0.000 0.212 43 K C 1.334 177.916 176.600 -0.030 0.000 1.050 43 K CA 2.941 59.211 56.287 -0.028 0.000 0.929 43 K CB -0.129 32.354 32.500 -0.029 0.000 0.714 43 K HN 0.461 nan 8.250 nan 0.000 0.443 44 G N -0.660 108.115 108.800 -0.041 0.000 3.514 44 G HA2 -0.188 3.772 3.960 0.000 0.000 0.197 44 G HA3 -0.188 3.772 3.960 0.000 0.000 0.197 44 G C 0.551 175.422 174.900 -0.049 0.000 1.098 44 G CA 0.280 45.357 45.100 -0.040 0.000 0.884 44 G HN 0.340 nan 8.290 nan 0.000 0.433 45 D N 0.128 120.497 120.400 -0.051 0.000 2.191 45 D HA -0.113 4.527 4.640 0.000 0.000 0.195 45 D C 1.193 177.442 176.300 -0.085 0.000 1.003 45 D CA 1.448 55.414 54.000 -0.057 0.000 0.867 45 D CB 0.366 41.136 40.800 -0.050 0.000 0.926 45 D HN 0.345 nan 8.370 nan 0.000 0.450 46 L N 0.766 121.916 121.223 -0.122 0.000 2.784 46 L HA 0.263 4.603 4.340 0.000 0.000 0.241 46 L C -0.751 176.007 176.870 -0.186 0.000 1.352 46 L CA -0.174 54.540 54.840 -0.210 0.000 0.911 46 L CB 0.271 42.134 42.059 -0.326 0.000 1.227 46 L HN -0.317 nan 8.230 nan 0.000 0.501 47 K N 1.548 121.883 120.400 -0.109 0.000 2.316 47 K HA 0.697 5.017 4.320 0.000 0.000 0.251 47 K C -1.084 175.495 176.600 -0.035 0.000 0.934 47 K CA -0.732 55.515 56.287 -0.066 0.000 0.802 47 K CB 2.591 35.068 32.500 -0.040 0.000 1.171 47 K HN 0.233 nan 8.250 nan 0.000 0.426 48 L N 1.073 122.297 121.223 0.001 0.000 2.260 48 L HA 0.560 4.900 4.340 0.000 0.000 0.265 48 L C 1.085 177.985 176.870 0.050 0.000 1.015 48 L CA -0.614 54.248 54.840 0.036 0.000 0.826 48 L CB 1.442 43.544 42.059 0.072 0.000 1.373 48 L HN 0.698 nan 8.230 nan 0.000 0.450 49 R N -0.959 119.583 120.500 0.070 0.000 2.880 49 R HA 0.055 4.395 4.340 0.000 0.000 0.156 49 R C -0.669 175.717 176.300 0.144 0.000 0.884 49 R CA -0.187 55.974 56.100 0.101 0.000 1.623 49 R CB 0.702 31.026 30.300 0.041 0.000 1.687 49 R HN 0.611 nan 8.270 nan 0.000 0.538 50 E N 2.291 122.555 120.200 0.107 0.000 0.806 50 E HA -0.224 4.126 4.350 0.000 0.000 0.314 50 E C -0.634 176.043 176.600 0.129 0.000 0.808 50 E CA 1.053 57.513 56.400 0.100 0.000 1.138 50 E CB -1.067 28.683 29.700 0.083 0.000 0.665 50 E HN 0.422 nan 8.360 nan 0.000 0.327 51 I N 2.189 122.837 120.570 0.128 0.000 2.308 51 I HA 0.021 4.191 4.170 0.000 0.000 0.293 51 I C 0.705 176.826 176.117 0.006 0.000 1.078 51 I CA -0.731 60.648 61.300 0.132 0.000 1.292 51 I CB 0.578 38.681 38.000 0.172 0.000 1.423 51 I HN 0.150 nan 8.210 nan 0.000 0.493 52 V N 5.737 125.659 119.914 0.012 0.000 2.259 52 V HA 0.415 4.535 4.120 0.000 0.000 0.267 52 V C -2.458 173.588 176.094 -0.081 0.000 1.051 52 V CA -2.233 60.054 62.300 -0.022 0.000 0.830 52 V CB 0.298 32.139 31.823 0.029 0.000 1.080 52 V HN 0.466 nan 8.190 nan 0.000 0.467 53 P HA 0.252 nan 4.420 nan 0.000 0.274 53 P C -0.204 177.022 177.300 -0.123 0.000 1.291 53 P CA -0.304 62.657 63.100 -0.231 0.000 0.815 53 P CB 1.038 32.510 31.700 -0.380 0.000 0.897 54 L N 7.403 128.591 121.223 -0.059 0.000 2.593 54 L HA -0.045 4.295 4.340 0.000 0.000 0.287 54 L C -0.752 176.101 176.870 -0.028 0.000 1.243 54 L CA -0.451 54.383 54.840 -0.011 0.000 0.890 54 L CB -1.121 40.965 42.059 0.045 0.000 1.134 54 L HN 0.312 nan 8.230 nan 0.000 0.502 55 P HA -0.132 nan 4.420 nan 0.000 0.215 55 P C -0.411 176.880 177.300 -0.015 0.000 1.157 55 P CA 1.572 64.660 63.100 -0.021 0.000 0.874 55 P CB 0.239 31.929 31.700 -0.016 0.000 0.790 56 K N 0.307 120.703 120.400 -0.006 0.000 2.540 56 K HA 0.165 4.485 4.320 0.000 0.000 0.218 56 K C -0.282 176.327 176.600 0.015 0.000 1.017 56 K CA -0.413 55.873 56.287 -0.000 0.000 1.029 56 K CB 0.932 33.428 32.500 -0.005 0.000 1.348 56 K HN 0.212 nan 8.250 nan 0.000 0.508 57 Q N 2.887 122.700 119.800 0.022 0.000 2.283 57 Q HA 0.095 4.436 4.340 0.000 0.000 0.301 57 Q C -1.919 174.119 176.000 0.064 0.000 1.063 57 Q CA -0.851 54.983 55.803 0.052 0.000 0.952 57 Q CB -0.074 28.683 28.738 0.032 0.000 1.166 57 Q HN 0.197 nan 8.270 nan 0.000 0.381 58 P HA 0.012 nan 4.420 nan 0.000 0.302 58 P C 0.391 177.749 177.300 0.098 0.000 1.307 58 P CA -0.215 62.940 63.100 0.092 0.000 0.754 58 P CB 0.591 32.357 31.700 0.109 0.000 1.298 59 S N -1.255 114.497 115.700 0.087 0.000 2.420 59 S HA -0.123 4.347 4.470 0.000 0.000 0.237 59 S C 0.714 175.383 174.600 0.114 0.000 1.023 59 S CA 1.047 59.298 58.200 0.086 0.000 0.991 59 S CB -0.586 62.658 63.200 0.073 0.000 0.792 59 S HN 0.329 nan 8.310 nan 0.000 0.488 60 K N 1.728 122.232 120.400 0.175 0.000 2.535 60 K HA 0.689 5.009 4.320 0.000 0.000 0.253 60 K C -0.255 176.444 176.600 0.164 0.000 0.953 60 K CA -0.113 56.284 56.287 0.184 0.000 0.863 60 K CB 1.536 34.199 32.500 0.271 0.000 1.111 60 K HN 0.292 nan 8.250 nan 0.000 0.431 61 A N 2.714 125.571 122.820 0.061 0.000 2.280 61 A HA 0.419 4.739 4.320 0.000 0.000 0.268 61 A C -0.025 177.500 177.584 -0.097 0.000 1.111 61 A CA -0.150 51.889 52.037 0.003 0.000 0.814 61 A CB 0.362 19.367 19.000 0.009 0.000 1.093 61 A HN 0.516 nan 8.150 nan 0.000 0.498 62 K N -0.375 119.971 120.400 -0.089 0.000 2.123 62 K HA 0.393 4.713 4.320 0.000 0.000 0.259 62 K C -0.317 176.264 176.600 -0.032 0.000 0.960 62 K CA -0.186 56.031 56.287 -0.117 0.000 0.872 62 K CB 0.956 33.465 32.500 0.015 0.000 1.079 62 K HN 0.551 nan 8.250 nan 0.000 0.440 63 R N 2.153 122.610 120.500 -0.071 0.000 2.608 63 R HA 0.146 4.486 4.340 0.000 0.000 0.277 63 R C -0.744 175.503 176.300 -0.089 0.000 1.341 63 R CA -0.340 55.709 56.100 -0.085 0.000 1.199 63 R CB 0.482 30.704 30.300 -0.129 0.000 1.156 63 R HN 0.227 nan 8.270 nan 0.000 0.558 64 V N 5.983 125.888 119.914 -0.015 0.000 2.389 64 V HA 0.161 4.282 4.120 0.000 0.000 0.264 64 V C 0.120 176.171 176.094 -0.072 0.000 1.049 64 V CA -0.514 61.786 62.300 0.000 0.000 0.932 64 V CB 0.682 32.562 31.823 0.095 0.000 1.011 64 V HN 0.590 nan 8.190 nan 0.000 0.475 65 L N 7.806 128.920 121.223 -0.182 0.000 2.464 65 L HA 0.618 4.958 4.340 0.000 0.000 0.264 65 L C -0.245 176.647 176.870 0.036 0.000 1.199 65 L CA 0.231 55.045 54.840 -0.042 0.000 0.818 65 L CB 1.481 43.569 42.059 0.049 0.000 1.102 65 L HN 0.693 nan 8.230 nan 0.000 0.473 66 V N 1.826 121.784 119.914 0.073 0.000 3.078 66 V HA 0.669 4.789 4.120 0.000 0.000 0.311 66 V C -1.067 175.076 176.094 0.082 0.000 1.138 66 V CA -0.649 61.702 62.300 0.084 0.000 1.007 66 V CB 2.071 33.937 31.823 0.072 0.000 1.045 66 V HN 0.475 nan 8.190 nan 0.000 0.432 67 V N 3.791 123.748 119.914 0.072 0.000 2.454 67 V HA 0.505 4.625 4.120 0.000 0.000 0.267 67 V C -2.415 173.701 176.094 0.037 0.000 0.993 67 V CA -0.828 61.505 62.300 0.055 0.000 0.836 67 V CB 1.155 33.013 31.823 0.058 0.000 1.055 67 V HN 0.944 nan 8.190 nan 0.000 0.452 68 P HA 0.473 nan 4.420 nan 0.000 0.284 68 P C -0.427 176.885 177.300 0.019 0.000 1.287 68 P CA -0.524 62.592 63.100 0.026 0.000 0.824 68 P CB 2.087 33.809 31.700 0.036 0.000 1.180 69 S N -0.899 114.809 115.700 0.012 0.000 2.593 69 S HA 0.221 4.691 4.470 0.000 0.000 0.297 69 S C 1.581 176.192 174.600 0.018 0.000 1.112 69 S CA -0.328 57.878 58.200 0.011 0.000 1.043 69 S CB 0.669 63.869 63.200 0.001 0.000 1.054 69 S HN 0.485 nan 8.310 nan 0.000 0.516 70 S N 1.977 117.688 115.700 0.019 0.000 2.399 70 S HA -0.216 4.254 4.470 0.000 0.000 0.235 70 S C 1.528 176.150 174.600 0.037 0.000 1.063 70 S CA 2.331 60.547 58.200 0.026 0.000 1.070 70 S CB -0.518 62.694 63.200 0.020 0.000 0.904 70 S HN 0.800 nan 8.310 nan 0.000 0.456 71 E N 0.200 120.418 120.200 0.030 0.000 2.077 71 E HA -0.195 4.155 4.350 0.000 0.000 0.193 71 E C 2.263 178.896 176.600 0.056 0.000 0.989 71 E CA 1.448 57.870 56.400 0.036 0.000 0.800 71 E CB -0.153 29.553 29.700 0.010 0.000 0.746 71 E HN 0.848 nan 8.360 nan 0.000 0.452 72 Q N 0.439 120.260 119.800 0.035 0.000 2.392 72 Q HA 0.069 4.409 4.340 0.000 0.000 0.203 72 Q C 2.084 178.155 176.000 0.118 0.000 0.917 72 Q CA 0.143 55.971 55.803 0.043 0.000 0.939 72 Q CB -0.058 28.670 28.738 -0.015 0.000 1.063 72 Q HN 0.239 nan 8.270 nan 0.000 0.516 73 L N 1.006 122.285 121.223 0.093 0.000 2.083 73 L HA -0.150 4.190 4.340 0.000 0.000 0.209 73 L C 1.959 178.885 176.870 0.094 0.000 1.083 73 L CA 1.377 56.265 54.840 0.081 0.000 0.752 73 L CB 0.033 42.123 42.059 0.052 0.000 0.899 73 L HN 0.209 nan 8.230 nan 0.000 0.433 74 E N -0.984 119.283 120.200 0.112 0.000 2.358 74 E HA -0.166 4.184 4.350 0.000 0.000 0.195 74 E C 1.858 178.457 176.600 -0.001 0.000 1.010 74 E CA 0.820 57.250 56.400 0.050 0.000 0.856 74 E CB -0.030 29.684 29.700 0.023 0.000 0.795 74 E HN 0.623 nan 8.360 nan 0.000 0.504 75 Y N 1.076 121.383 120.300 0.011 0.000 2.114 75 Y HA -0.142 4.408 4.550 0.000 0.000 0.284 75 Y C 2.595 178.506 175.900 0.019 0.000 1.119 75 Y CA 1.183 59.291 58.100 0.014 0.000 1.108 75 Y CB -0.399 38.070 38.460 0.015 0.000 0.995 75 Y HN 0.019 nan 8.280 nan 0.000 0.491 76 A N 0.147 123.082 122.820 0.191 0.000 2.032 76 A HA -0.271 4.049 4.320 0.000 0.000 0.221 76 A C 2.141 179.767 177.584 0.071 0.000 1.165 76 A CA 1.958 54.065 52.037 0.117 0.000 0.645 76 A CB -0.707 18.351 19.000 0.097 0.000 0.807 76 A HN 0.453 nan 8.150 nan 0.000 0.453 77 K N 0.054 120.483 120.400 0.049 0.000 2.097 77 K HA -0.153 4.167 4.320 0.000 0.000 0.206 77 K C 1.720 178.324 176.600 0.007 0.000 1.049 77 K CA 1.646 57.947 56.287 0.022 0.000 0.933 77 K CB -0.147 32.360 32.500 0.011 0.000 0.717 77 K HN 0.513 nan 8.250 nan 0.000 0.442 78 K N -0.440 119.956 120.400 -0.007 0.000 2.365 78 K HA -0.031 4.289 4.320 0.000 0.000 0.199 78 K C 1.345 177.952 176.600 0.012 0.000 1.045 78 K CA 0.817 57.095 56.287 -0.015 0.000 0.962 78 K CB 0.207 32.676 32.500 -0.053 0.000 0.759 78 K HN 0.098 nan 8.250 nan 0.000 0.469 79 A N 1.206 124.047 122.820 0.035 0.000 2.415 79 A HA 0.082 4.402 4.320 0.000 0.000 0.248 79 A C 0.495 178.104 177.584 0.042 0.000 1.299 79 A CA -0.142 51.925 52.037 0.050 0.000 0.899 79 A CB -0.016 19.034 19.000 0.082 0.000 0.997 79 A HN 0.134 nan 8.150 nan 0.000 0.506 80 S N 0.613 116.331 115.700 0.029 0.000 3.484 80 S HA -0.091 4.379 4.470 0.000 0.000 0.384 80 S C -2.101 172.515 174.600 0.027 0.000 0.932 80 S CA 0.347 58.561 58.200 0.023 0.000 1.293 80 S CB -0.944 62.266 63.200 0.017 0.000 0.919 80 S HN 0.585 nan 8.310 nan 0.000 0.540 81 P HA 0.271 nan 4.420 nan 0.000 0.276 81 P C 0.579 177.889 177.300 0.016 0.000 1.235 81 P CA -0.480 62.639 63.100 0.032 0.000 0.772 81 P CB 1.079 32.803 31.700 0.040 0.000 0.871 82 K N 2.123 122.526 120.400 0.005 0.000 2.281 82 K HA 0.007 4.327 4.320 0.000 0.000 0.203 82 K C 0.535 177.133 176.600 -0.004 0.000 1.046 82 K CA 0.886 57.168 56.287 -0.009 0.000 0.938 82 K CB -0.246 32.236 32.500 -0.030 0.000 0.737 82 K HN 0.375 nan 8.250 nan 0.000 0.458 83 V N -1.725 118.194 119.914 0.008 0.000 3.264 83 V HA 0.506 4.627 4.120 0.000 0.000 0.294 83 V C -1.927 174.189 176.094 0.038 0.000 1.429 83 V CA -0.852 61.462 62.300 0.024 0.000 1.053 83 V CB 2.050 33.890 31.823 0.028 0.000 1.128 83 V HN -0.306 nan 8.190 nan 0.000 0.452 84 V N 4.886 124.823 119.914 0.039 0.000 2.841 84 V HA 0.774 4.894 4.120 0.000 0.000 0.310 84 V C -1.489 174.630 176.094 0.042 0.000 1.090 84 V CA -0.407 61.920 62.300 0.044 0.000 0.930 84 V CB 1.964 33.810 31.823 0.038 0.000 1.014 84 V HN 0.788 nan 8.190 nan 0.000 0.425 85 I N 4.303 124.901 120.570 0.046 0.000 2.533 85 I HA 0.439 4.609 4.170 0.000 0.000 0.290 85 I C 0.411 176.549 176.117 0.035 0.000 1.056 85 I CA -0.316 61.007 61.300 0.039 0.000 1.057 85 I CB 2.225 40.251 38.000 0.043 0.000 1.240 85 I HN 0.754 nan 8.210 nan 0.000 0.423 86 T N 1.864 116.434 114.554 0.028 0.000 2.932 86 T HA 0.105 4.455 4.350 0.000 0.000 0.312 86 T C 1.293 176.006 174.700 0.022 0.000 1.071 86 T CA -0.343 61.772 62.100 0.024 0.000 1.128 86 T CB 0.914 69.795 68.868 0.020 0.000 0.984 86 T HN 0.728 nan 8.240 nan 0.000 0.549 87 R N 1.337 121.849 120.500 0.019 0.000 2.185 87 R HA -0.169 4.171 4.340 0.000 0.000 0.247 87 R C 1.697 178.004 176.300 0.011 0.000 1.159 87 R CA 1.737 57.846 56.100 0.015 0.000 0.988 87 R CB -0.411 29.895 30.300 0.011 0.000 0.871 87 R HN 0.848 nan 8.270 nan 0.000 0.458 88 E N 0.378 120.584 120.200 0.011 0.000 2.015 88 E HA -0.211 4.139 4.350 0.000 0.000 0.191 88 E C 1.720 178.326 176.600 0.009 0.000 0.991 88 E CA 1.212 57.618 56.400 0.009 0.000 0.802 88 E CB -0.218 29.488 29.700 0.009 0.000 0.759 88 E HN 0.479 nan 8.360 nan 0.000 0.447 89 E N 0.732 120.938 120.200 0.011 0.000 2.478 89 E HA -0.078 4.272 4.350 0.000 0.000 0.198 89 E C 2.121 178.727 176.600 0.010 0.000 1.046 89 E CA -0.093 56.313 56.400 0.011 0.000 0.870 89 E CB -0.061 29.647 29.700 0.013 0.000 0.818 89 E HN 0.134 nan 8.360 nan 0.000 0.527 90 L N 0.552 121.781 121.223 0.010 0.000 2.137 90 L HA -0.299 4.041 4.340 0.000 0.000 0.213 90 L C 2.405 179.277 176.870 0.003 0.000 1.085 90 L CA 1.442 56.286 54.840 0.007 0.000 0.760 90 L CB -0.257 41.806 42.059 0.008 0.000 0.893 90 L HN 0.283 nan 8.230 nan 0.000 0.434 91 Q N -0.326 119.476 119.800 0.003 0.000 2.096 91 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 91 Q C 2.110 178.110 176.000 0.001 0.000 0.982 91 Q CA 1.661 57.464 55.803 0.001 0.000 0.850 91 Q CB -0.088 28.651 28.738 0.002 0.000 0.901 91 Q HN 0.466 nan 8.270 nan 0.000 0.422 92 K N 0.341 120.742 120.400 0.002 0.000 2.362 92 K HA -0.054 4.266 4.320 0.000 0.000 0.200 92 K C 1.612 178.212 176.600 0.000 0.000 1.046 92 K CA 0.627 56.915 56.287 0.002 0.000 0.952 92 K CB 0.064 32.566 32.500 0.003 0.000 0.753 92 K HN 0.252 nan 8.250 nan 0.000 0.466 93 L N 1.160 122.383 121.223 -0.000 0.000 2.599 93 L HA 0.008 4.349 4.340 0.000 0.000 0.230 93 L C 0.343 177.209 176.870 -0.007 0.000 1.141 93 L CA 0.070 54.908 54.840 -0.003 0.000 0.877 93 L CB -0.417 41.641 42.059 -0.002 0.000 1.009 93 L HN 0.105 nan 8.230 nan 0.000 0.447 94 Q N 1.054 120.851 119.800 -0.006 0.000 2.244 94 Q HA 0.170 4.511 4.340 0.000 0.000 0.278 94 Q C 1.243 177.239 176.000 -0.008 0.000 1.093 94 Q CA 0.741 56.539 55.803 -0.007 0.000 0.916 94 Q CB 0.440 29.174 28.738 -0.006 0.000 1.159 94 Q HN 0.429 nan 8.270 nan 0.000 0.384 95 G N 2.831 111.625 108.800 -0.010 0.000 2.162 95 G HA2 -0.326 3.634 3.960 0.000 0.000 0.260 95 G HA3 -0.326 3.634 3.960 0.000 0.000 0.260 95 G C 0.131 175.024 174.900 -0.010 0.000 0.976 95 G CA -0.178 44.916 45.100 -0.010 0.000 0.655 95 G HN 0.654 nan 8.290 nan 0.000 0.533 96 Q N 0.516 120.309 119.800 -0.011 0.000 3.184 96 Q HA 0.262 4.602 4.340 0.000 0.000 0.288 96 Q C 1.706 177.698 176.000 -0.014 0.000 1.412 96 Q CA 0.033 55.830 55.803 -0.010 0.000 0.991 96 Q CB 0.112 28.845 28.738 -0.008 0.000 1.688 96 Q HN 0.580 nan 8.270 nan 0.000 0.554 97 K N 0.567 120.958 120.400 -0.015 0.000 2.049 97 K HA -0.310 4.010 4.320 0.000 0.000 0.219 97 K C 1.923 178.513 176.600 -0.018 0.000 1.056 97 K CA 1.725 58.002 56.287 -0.018 0.000 0.946 97 K CB -0.102 32.389 32.500 -0.015 0.000 0.723 97 K HN 0.150 nan 8.250 nan 0.000 0.453 98 R N 1.098 121.591 120.500 -0.013 0.000 2.103 98 R HA -0.107 4.233 4.340 0.000 0.000 0.234 98 R C -0.932 175.362 176.300 -0.010 0.000 1.132 98 R CA 1.710 57.803 56.100 -0.011 0.000 0.925 98 R CB -1.600 28.695 30.300 -0.008 0.000 0.842 98 R HN 0.078 nan 8.270 nan 0.000 0.430 99 P HA -0.185 nan 4.420 nan 0.000 0.216 99 P C 1.476 178.769 177.300 -0.012 0.000 1.157 99 P CA 1.414 64.511 63.100 -0.004 0.000 0.880 99 P CB -0.090 31.609 31.700 -0.003 0.000 0.791 100 V N -0.064 119.836 119.914 -0.025 0.000 2.237 100 V HA -0.274 3.846 4.120 0.000 0.000 0.245 100 V C 2.283 178.344 176.094 -0.054 0.000 1.046 100 V CA 1.954 64.226 62.300 -0.046 0.000 1.007 100 V CB -0.939 30.854 31.823 -0.049 0.000 0.638 100 V HN 0.141 nan 8.190 nan 0.000 0.445 101 K N -0.078 120.297 120.400 -0.042 0.000 2.074 101 K HA -0.278 4.042 4.320 0.000 0.000 0.209 101 K C 2.216 178.801 176.600 -0.025 0.000 1.048 101 K CA 1.927 58.191 56.287 -0.037 0.000 0.926 101 K CB -0.272 32.211 32.500 -0.028 0.000 0.713 101 K HN 0.421 nan 8.250 nan 0.000 0.444 102 K N 1.528 121.921 120.400 -0.013 0.000 1.985 102 K HA -0.155 4.165 4.320 0.000 0.000 0.210 102 K C 2.119 178.730 176.600 0.018 0.000 1.047 102 K CA 1.302 57.589 56.287 0.000 0.000 0.932 102 K CB -0.175 32.327 32.500 0.002 0.000 0.716 102 K HN 0.033 nan 8.250 nan 0.000 0.439 103 L N 0.699 121.939 121.223 0.029 0.000 2.042 103 L HA -0.167 4.173 4.340 0.000 0.000 0.210 103 L C 2.703 179.662 176.870 0.147 0.000 1.076 103 L CA 1.301 56.201 54.840 0.099 0.000 0.749 103 L CB -0.550 41.563 42.059 0.090 0.000 0.893 103 L HN 0.371 nan 8.230 nan 0.000 0.432 104 A N -0.250 122.579 122.820 0.014 0.000 1.969 104 A HA -0.207 4.113 4.320 0.000 0.000 0.218 104 A C 2.360 179.948 177.584 0.007 0.000 1.169 104 A CA 1.536 53.554 52.037 -0.032 0.000 0.635 104 A CB -0.396 18.533 19.000 -0.120 0.000 0.810 104 A HN 0.265 nan 8.150 nan 0.000 0.445 105 R N -0.384 120.119 120.500 0.004 0.000 2.062 105 R HA -0.099 4.241 4.340 0.000 0.000 0.229 105 R C 1.647 177.947 176.300 0.001 0.000 1.128 105 R CA 1.871 57.968 56.100 -0.005 0.000 0.960 105 R CB -0.063 30.232 30.300 -0.009 0.000 0.855 105 R HN 0.635 nan 8.270 nan 0.000 0.432 106 Q N -0.877 118.934 119.800 0.018 0.000 2.139 106 Q HA 0.312 4.652 4.340 0.000 0.000 0.219 106 Q C -0.710 175.280 176.000 -0.017 0.000 0.805 106 Q CA -0.305 55.493 55.803 -0.008 0.000 1.024 106 Q CB 0.183 28.913 28.738 -0.013 0.000 1.163 106 Q HN 0.070 nan 8.270 nan 0.000 0.485 107 N N 0.282 118.988 118.700 0.010 0.000 2.531 107 N HA 0.343 5.083 4.740 0.000 0.000 0.290 107 N C -0.153 175.236 175.510 -0.203 0.000 1.257 107 N CA -0.366 52.608 53.050 -0.126 0.000 0.863 107 N CB 1.416 39.785 38.487 -0.198 0.000 1.320 107 N HN 0.169 nan 8.380 nan 0.000 0.538 108 E N -0.664 119.222 120.200 -0.523 0.000 2.568 108 E HA 0.189 4.539 4.350 0.000 0.000 0.220 108 E C -0.739 175.255 176.600 -1.010 0.000 0.869 108 E CA 0.077 56.108 56.400 -0.614 0.000 1.268 108 E CB 1.198 30.575 29.700 -0.539 0.000 1.252 108 E HN 0.455 nan 8.360 nan 0.000 0.606 109 W N -0.107 120.718 121.300 -0.792 0.000 3.296 109 W HA 0.465 5.125 4.660 0.000 0.000 0.314 109 W C -1.391 174.602 176.519 -0.875 0.000 1.238 109 W CA -0.736 56.304 57.345 -0.508 0.000 1.193 109 W CB 1.375 30.782 29.460 -0.088 0.000 1.383 109 W HN -0.170 nan 8.180 nan 0.000 0.545 110 F N 3.327 123.450 119.950 0.290 0.000 2.971 110 F HA 0.306 4.833 4.527 0.000 0.000 0.373 110 F C -0.774 175.071 175.800 0.075 0.000 1.288 110 F CA -0.515 57.563 58.000 0.130 0.000 1.204 110 F CB 0.107 39.155 39.000 0.079 0.000 1.852 110 F HN -0.154 nan 8.300 nan 0.000 0.624 111 L N 4.252 125.567 121.223 0.153 0.000 2.278 111 L HA 0.510 4.850 4.340 0.000 0.000 0.287 111 L C 0.107 177.012 176.870 0.059 0.000 1.072 111 L CA -0.621 54.249 54.840 0.050 0.000 0.819 111 L CB 0.657 42.722 42.059 0.011 0.000 1.176 111 L HN 0.405 nan 8.230 nan 0.000 0.435 112 I N 0.104 120.694 120.570 0.033 0.000 2.418 112 I HA 0.478 4.648 4.170 0.000 0.000 0.287 112 I C 0.059 176.171 176.117 -0.008 0.000 1.008 112 I CA -0.841 60.475 61.300 0.026 0.000 1.104 112 I CB 1.542 39.567 38.000 0.042 0.000 1.264 112 I HN 0.437 nan 8.210 nan 0.000 0.438 113 N N 5.212 123.905 118.700 -0.012 0.000 2.412 113 N HA -0.042 4.699 4.740 0.000 0.000 0.258 113 N C 0.741 176.240 175.510 -0.018 0.000 1.236 113 N CA 0.673 53.707 53.050 -0.027 0.000 0.882 113 N CB 1.172 39.648 38.487 -0.018 0.000 1.066 113 N HN 0.800 nan 8.380 nan 0.000 0.465 114 Q N 2.306 122.090 119.800 -0.027 0.000 2.248 114 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 114 Q C 0.808 176.801 176.000 -0.012 0.000 0.984 114 Q CA 1.397 57.188 55.803 -0.019 0.000 0.875 114 Q CB 0.035 28.758 28.738 -0.025 0.000 0.910 114 Q HN 0.708 nan 8.270 nan 0.000 0.433 115 E N 0.337 120.531 120.200 -0.011 0.000 2.448 115 E HA -0.095 4.255 4.350 0.000 0.000 0.203 115 E C 0.282 176.881 176.600 -0.001 0.000 1.046 115 E CA 0.054 56.450 56.400 -0.006 0.000 0.871 115 E CB 0.099 29.795 29.700 -0.006 0.000 0.790 115 E HN 0.165 nan 8.360 nan 0.000 0.545 119 L N 0.444 121.667 121.223 -0.001 0.000 2.021 119 L HA -0.267 4.073 4.340 0.000 0.000 0.215 119 L C 2.932 179.797 176.870 -0.007 0.000 1.074 119 L CA 1.906 56.743 54.840 -0.004 0.000 0.760 119 L CB -0.466 41.592 42.059 -0.002 0.000 0.889 119 L HN 0.526 nan 8.230 nan 0.000 0.433 120 A N 0.005 122.822 122.820 -0.004 0.000 2.131 120 A HA -0.135 4.186 4.320 0.000 0.000 0.220 120 A C 2.323 179.895 177.584 -0.019 0.000 1.158 120 A CA 1.597 53.626 52.037 -0.013 0.000 0.665 120 A CB -1.067 17.935 19.000 0.003 0.000 0.795 120 A HN 0.514 nan 8.150 nan 0.000 0.460 121 G N -0.857 107.939 108.800 -0.008 0.000 2.421 121 G HA2 -0.129 3.831 3.960 0.000 0.000 0.217 121 G HA3 -0.129 3.831 3.960 0.000 0.000 0.217 121 G C 1.793 176.688 174.900 -0.009 0.000 1.143 121 G CA 0.675 45.773 45.100 -0.003 0.000 0.784 121 G HN 0.544 nan 8.290 nan 0.000 0.541 122 R N -0.042 120.450 120.500 -0.014 0.000 2.048 122 R HA 0.085 4.425 4.340 0.000 0.000 0.224 122 R C 2.544 178.829 176.300 -0.025 0.000 1.163 122 R CA 1.212 57.303 56.100 -0.015 0.000 0.956 122 R CB -0.465 29.828 30.300 -0.011 0.000 0.849 122 R HN 0.453 nan 8.270 nan 0.000 0.435 123 I N 0.080 120.631 120.570 -0.032 0.000 2.617 123 I HA -0.073 4.097 4.170 0.000 0.000 0.256 123 I C 1.665 177.748 176.117 -0.056 0.000 1.167 123 I CA 1.498 62.776 61.300 -0.038 0.000 1.469 123 I CB -0.639 37.342 38.000 -0.032 0.000 1.098 123 I HN 0.111 nan 8.210 nan 0.000 0.436 124 L N 1.754 122.930 121.223 -0.078 0.000 2.425 124 L HA 0.469 4.810 4.340 0.000 0.000 0.215 124 L C 2.344 179.135 176.870 -0.133 0.000 1.065 124 L CA 1.388 56.151 54.840 -0.128 0.000 0.842 124 L CB -0.852 41.092 42.059 -0.192 0.000 1.033 124 L HN 0.213 nan 8.230 nan 0.000 0.474 125 G N 1.081 109.828 108.800 -0.089 0.000 2.808 125 G HA2 -0.338 3.622 3.960 0.000 0.000 0.225 125 G HA3 -0.338 3.622 3.960 0.000 0.000 0.225 125 G C -0.445 174.423 174.900 -0.052 0.000 1.210 125 G CA 1.405 46.473 45.100 -0.052 0.000 0.777 125 G HN 0.369 nan 8.290 nan 0.000 0.640 126 P HA -0.072 nan 4.420 nan 0.000 0.218 126 P C 1.531 178.805 177.300 -0.044 0.000 1.146 126 P CA 2.246 65.326 63.100 -0.035 0.000 0.820 126 P CB -0.119 31.564 31.700 -0.029 0.000 0.778 127 A N -2.933 119.847 122.820 -0.066 0.000 2.431 127 A HA 0.187 4.507 4.320 0.000 0.000 0.239 127 A C 1.683 179.206 177.584 -0.103 0.000 1.230 127 A CA 0.069 52.062 52.037 -0.073 0.000 0.928 127 A CB -0.580 18.379 19.000 -0.068 0.000 1.006 127 A HN 0.086 nan 8.150 nan 0.000 0.520 128 L N -1.044 120.096 121.223 -0.138 0.000 2.357 128 L HA 0.317 4.657 4.340 0.000 0.000 0.211 128 L C 2.175 178.927 176.870 -0.196 0.000 1.075 128 L CA 1.886 56.605 54.840 -0.201 0.000 0.830 128 L CB -0.495 41.393 42.059 -0.286 0.000 0.996 128 L HN 0.272 nan 8.230 nan 0.000 0.467 129 G N -0.304 108.433 108.800 -0.106 0.000 2.404 129 G HA2 -0.069 3.891 3.960 0.000 0.000 0.213 129 G HA3 -0.069 3.891 3.960 0.000 0.000 0.213 129 G C -0.481 174.413 174.900 -0.010 0.000 1.189 129 G CA 0.561 45.644 45.100 -0.028 0.000 0.796 129 G HN 0.306 nan 8.290 nan 0.000 0.532 130 P HA -0.099 nan 4.420 nan 0.000 0.218 130 P C 1.680 178.969 177.300 -0.019 0.000 1.146 130 P CA 1.009 64.104 63.100 -0.008 0.000 0.820 130 P CB 0.086 31.778 31.700 -0.012 0.000 0.778 131 R N -2.160 118.308 120.500 -0.055 0.000 2.189 131 R HA 0.352 4.692 4.340 0.000 0.000 0.203 131 R C 0.799 177.040 176.300 -0.099 0.000 1.012 131 R CA 0.788 56.849 56.100 -0.065 0.000 1.015 131 R CB -0.542 29.712 30.300 -0.076 0.000 0.938 131 R HN 0.122 nan 8.270 nan 0.000 0.472 132 G N 1.896 110.590 108.800 -0.175 0.000 2.689 132 G HA2 -0.254 3.706 3.960 0.000 0.000 0.273 132 G HA3 -0.254 3.706 3.960 0.000 0.000 0.273 132 G C -0.837 173.703 174.900 -0.600 0.000 1.062 132 G CA 0.035 44.959 45.100 -0.293 0.000 1.279 132 G HN 0.242 nan 8.290 nan 0.000 0.547 133 K N -0.088 119.704 120.400 -1.013 0.000 2.433 133 K HA 0.890 5.210 4.320 0.000 0.000 0.252 133 K C -0.742 175.080 176.600 -1.297 0.000 1.015 133 K CA -1.058 54.560 56.287 -1.116 0.000 0.860 133 K CB 1.905 34.092 32.500 -0.521 0.000 1.359 133 K HN 0.165 nan 8.250 nan 0.000 0.452 134 F N 0.461 120.423 119.950 0.020 0.000 2.613 134 F HA 0.432 4.959 4.527 0.000 0.000 0.310 134 F C -2.359 173.670 175.800 0.382 0.000 1.085 134 F CA -1.872 56.232 58.000 0.173 0.000 0.945 134 F CB 2.126 41.252 39.000 0.210 0.000 1.298 134 F HN 0.367 nan 8.300 nan 0.000 0.455 135 P HA 0.335 nan 4.420 nan 0.000 0.280 135 P C -1.039 176.419 177.300 0.263 0.000 1.272 135 P CA -0.395 62.931 63.100 0.377 0.000 0.819 135 P CB 2.111 33.944 31.700 0.222 0.000 1.122 136 T N -0.470 114.143 114.554 0.097 0.000 2.952 136 T HA 0.459 4.809 4.350 0.000 0.000 0.305 136 T C -2.870 171.806 174.700 -0.039 0.000 1.064 136 T CA -2.221 59.868 62.100 -0.017 0.000 1.008 136 T CB 0.635 69.419 68.868 -0.140 0.000 1.078 136 T HN 0.099 nan 8.240 nan 0.000 0.459 137 P HA 0.101 nan 4.420 nan 0.000 0.247 137 P C -0.282 176.946 177.300 -0.120 0.000 1.147 137 P CA -0.289 62.779 63.100 -0.053 0.000 0.964 137 P CB -0.182 31.494 31.700 -0.039 0.000 0.944 138 L N 7.424 128.565 121.223 -0.137 0.000 2.559 138 L HA 0.091 4.431 4.340 0.000 0.000 0.282 138 L C -1.812 174.872 176.870 -0.310 0.000 1.232 138 L CA -0.946 53.742 54.840 -0.254 0.000 0.885 138 L CB -0.589 41.401 42.059 -0.115 0.000 1.131 138 L HN 0.279 nan 8.230 nan 0.000 0.498 139 P HA 0.102 nan 4.420 nan 0.000 0.269 139 P C -0.566 176.624 177.300 -0.183 0.000 1.217 139 P CA 0.120 63.040 63.100 -0.299 0.000 0.783 139 P CB 0.456 31.948 31.700 -0.346 0.000 0.898 140 N N -1.795 116.827 118.700 -0.130 0.000 2.392 140 N HA -0.020 4.720 4.740 0.000 0.000 0.177 140 N C 0.345 175.801 175.510 -0.088 0.000 1.066 140 N CA 0.318 53.313 53.050 -0.091 0.000 0.895 140 N CB -0.519 37.923 38.487 -0.073 0.000 0.988 140 N HN 0.537 nan 8.380 nan 0.000 0.457 141 T N -2.016 112.473 114.554 -0.109 0.000 2.855 141 T HA 0.289 4.640 4.350 0.000 0.000 0.314 141 T C 1.513 176.111 174.700 -0.170 0.000 1.077 141 T CA -0.143 61.878 62.100 -0.132 0.000 1.095 141 T CB 1.201 69.991 68.868 -0.130 0.000 0.987 141 T HN 0.110 nan 8.240 nan 0.000 0.546 142 A N 1.406 124.059 122.820 -0.279 0.000 1.851 142 A HA -0.046 4.274 4.320 0.000 0.000 0.216 142 A C 1.592 178.773 177.584 -0.672 0.000 1.195 142 A CA 1.416 53.108 52.037 -0.576 0.000 0.622 142 A CB -0.865 17.671 19.000 -0.775 0.000 0.831 142 A HN 0.927 nan 8.150 nan 0.000 0.444 143 D N -0.211 119.900 120.400 -0.482 0.000 2.498 143 D HA 0.222 4.862 4.640 0.000 0.000 0.229 143 D C 0.005 176.267 176.300 -0.063 0.000 1.188 143 D CA 0.039 53.896 54.000 -0.239 0.000 1.028 143 D CB 0.202 40.919 40.800 -0.138 0.000 1.087 143 D HN 0.202 nan 8.370 nan 0.000 0.510 144 I N 1.303 121.882 120.570 0.014 0.000 4.154 144 I HA 0.002 4.172 4.170 0.000 0.000 0.334 144 I C 1.825 178.020 176.117 0.130 0.000 1.371 144 I CA 0.227 61.567 61.300 0.066 0.000 1.110 144 I CB 0.405 38.426 38.000 0.035 0.000 1.085 144 I HN 0.048 nan 8.210 nan 0.000 0.398 145 S N 0.509 116.285 115.700 0.127 0.000 2.348 145 S HA -0.127 4.343 4.470 0.000 0.000 0.221 145 S C 1.803 176.463 174.600 0.101 0.000 1.033 145 S CA 1.265 59.534 58.200 0.115 0.000 1.010 145 S CB -0.177 63.085 63.200 0.103 0.000 0.891 145 S HN 0.391 nan 8.310 nan 0.000 0.442 146 E N 0.264 120.518 120.200 0.091 0.000 2.265 146 E HA -0.071 4.279 4.350 0.000 0.000 0.196 146 E C 1.521 178.156 176.600 0.058 0.000 0.996 146 E CA 0.656 57.090 56.400 0.058 0.000 0.832 146 E CB -0.268 29.459 29.700 0.045 0.000 0.756 146 E HN 0.661 nan 8.360 nan 0.000 0.491 147 Y N 0.222 120.546 120.300 0.041 0.000 2.439 147 Y HA -0.152 4.398 4.550 0.000 0.000 0.292 147 Y C 1.896 177.870 175.900 0.123 0.000 1.130 147 Y CA 0.591 58.740 58.100 0.082 0.000 1.254 147 Y CB 0.213 38.718 38.460 0.075 0.000 1.000 147 Y HN -0.007 nan 8.280 nan 0.000 0.554 148 I N -0.004 120.680 120.570 0.189 0.000 2.193 148 I HA -0.264 3.906 4.170 0.000 0.000 0.240 148 I C 1.816 177.961 176.117 0.046 0.000 1.084 148 I CA 1.060 62.443 61.300 0.139 0.000 1.365 148 I CB -1.543 36.526 38.000 0.115 0.000 1.064 148 I HN 0.247 nan 8.210 nan 0.000 0.410 149 N N 1.092 119.800 118.700 0.013 0.000 2.137 149 N HA -0.232 4.508 4.740 0.000 0.000 0.190 149 N C 1.921 177.354 175.510 -0.129 0.000 1.017 149 N CA 1.096 54.124 53.050 -0.036 0.000 0.859 149 N CB -0.541 37.934 38.487 -0.020 0.000 1.002 149 N HN 0.387 nan 8.380 nan 0.000 0.428 150 R N 0.222 120.598 120.500 -0.206 0.000 2.113 150 R HA -0.130 4.210 4.340 0.000 0.000 0.231 150 R C 1.775 177.669 176.300 -0.677 0.000 1.129 150 R CA 1.664 57.498 56.100 -0.443 0.000 0.915 150 R CB -0.484 29.473 30.300 -0.571 0.000 0.837 150 R HN 0.129 nan 8.270 nan 0.000 0.430 151 F N 0.865 120.542 119.950 -0.455 0.000 2.365 151 F HA -0.009 4.518 4.527 0.000 0.000 0.300 151 F C 2.232 177.815 175.800 -0.361 0.000 1.090 151 F CA 1.011 58.650 58.000 -0.601 0.000 1.408 151 F CB -0.122 38.532 39.000 -0.576 0.000 1.060 151 F HN 0.088 nan 8.300 nan 0.000 0.534 152 K N 1.045 121.388 120.400 -0.094 0.000 2.555 152 K HA -0.069 4.251 4.320 0.000 0.000 0.193 152 K C 1.357 177.923 176.600 -0.057 0.000 1.032 152 K CA 0.482 56.751 56.287 -0.030 0.000 1.004 152 K CB 0.031 32.525 32.500 -0.010 0.000 0.804 152 K HN 0.292 nan 8.250 nan 0.000 0.496 153 R N -1.263 119.161 120.500 -0.127 0.000 2.590 153 R HA 0.185 4.525 4.340 0.000 0.000 0.410 153 R C -0.581 175.670 176.300 -0.082 0.000 1.010 153 R CA -0.321 55.727 56.100 -0.086 0.000 1.155 153 R CB 0.730 30.987 30.300 -0.071 0.000 1.455 153 R HN -0.092 nan 8.270 nan 0.000 0.567 154 S N 0.763 116.411 115.700 -0.088 0.000 2.548 154 S HA 0.640 5.110 4.470 0.000 0.000 0.286 154 S C -0.594 174.191 174.600 0.308 0.000 1.098 154 S CA -0.477 57.663 58.200 -0.099 0.000 0.930 154 S CB 1.946 64.788 63.200 -0.597 0.000 1.070 154 S HN 0.284 nan 8.310 nan 0.000 0.480 155 V N 3.084 123.170 119.914 0.286 0.000 2.914 155 V HA 0.808 4.928 4.120 0.000 0.000 0.314 155 V C -0.673 175.637 176.094 0.359 0.000 1.084 155 V CA -1.112 61.406 62.300 0.363 0.000 0.963 155 V CB 1.384 33.363 31.823 0.260 0.000 1.025 155 V HN 0.959 nan 8.190 nan 0.000 0.432 156 L N 1.533 122.969 121.223 0.355 0.000 2.334 156 L HA 0.909 5.249 4.340 0.000 0.000 0.276 156 L C -0.818 176.185 176.870 0.220 0.000 1.014 156 L CA -0.780 54.255 54.840 0.326 0.000 0.815 156 L CB 2.104 44.415 42.059 0.421 0.000 1.268 156 L HN 0.468 nan 8.230 nan 0.000 0.428 157 V N 3.901 123.934 119.914 0.198 0.000 2.247 157 V HA 0.172 4.292 4.120 0.000 0.000 0.262 157 V C 1.094 177.284 176.094 0.160 0.000 1.096 157 V CA -0.238 62.158 62.300 0.159 0.000 0.895 157 V CB 0.552 32.457 31.823 0.137 0.000 1.141 157 V HN 0.934 nan 8.190 nan 0.000 0.478 158 K N 2.176 122.670 120.400 0.158 0.000 2.186 158 K HA -0.028 4.292 4.320 0.000 0.000 0.202 158 K C 1.256 177.942 176.600 0.144 0.000 1.052 158 K CA 0.474 56.861 56.287 0.168 0.000 0.965 158 K CB 0.168 32.750 32.500 0.137 0.000 0.746 158 K HN 0.576 nan 8.250 nan 0.000 0.457 159 T N 1.727 116.357 114.554 0.127 0.000 2.640 159 T HA -0.061 4.289 4.350 0.000 0.000 0.252 159 T C 0.579 175.318 174.700 0.065 0.000 1.038 159 T CA 0.566 62.726 62.100 0.101 0.000 1.307 159 T CB -0.024 68.918 68.868 0.123 0.000 1.014 159 T HN 0.218 nan 8.240 nan 0.000 0.523 160 K N 2.818 123.255 120.400 0.062 0.000 2.404 160 K HA 0.073 4.394 4.320 0.000 0.000 0.194 160 K C 0.417 177.026 176.600 0.016 0.000 1.023 160 K CA 1.069 57.377 56.287 0.034 0.000 1.094 160 K CB 0.322 32.850 32.500 0.047 0.000 0.841 160 K HN 0.854 nan 8.250 nan 0.000 0.523 161 D N -2.716 117.696 120.400 0.020 0.000 2.649 161 D HA -0.022 4.618 4.640 0.000 0.000 0.507 161 D C -0.174 176.138 176.300 0.021 0.000 1.091 161 D CA -0.379 53.628 54.000 0.011 0.000 1.076 161 D CB -0.061 40.749 40.800 0.016 0.000 1.647 161 D HN -0.157 nan 8.370 nan 0.000 0.356 162 Q N 0.543 120.369 119.800 0.043 0.000 2.240 162 Q HA 0.405 4.746 4.340 0.000 0.000 0.260 162 Q C -1.860 174.193 176.000 0.088 0.000 1.018 162 Q CA -1.870 53.968 55.803 0.057 0.000 0.898 162 Q CB 1.630 30.406 28.738 0.062 0.000 1.301 162 Q HN -0.025 nan 8.270 nan 0.000 0.469 163 P HA -0.011 nan 4.420 nan 0.000 0.245 163 P C -0.347 177.079 177.300 0.209 0.000 1.212 163 P CA 0.737 63.919 63.100 0.136 0.000 0.774 163 P CB 0.911 32.660 31.700 0.082 0.000 0.999 164 Q N 0.115 120.019 119.800 0.173 0.000 2.426 164 Q HA 0.449 4.789 4.340 0.000 0.000 0.278 164 Q C -1.890 174.171 176.000 0.101 0.000 1.007 164 Q CA -0.829 55.037 55.803 0.105 0.000 0.850 164 Q CB 2.752 31.506 28.738 0.026 0.000 1.427 164 Q HN -0.148 nan 8.270 nan 0.000 0.391 165 V N 0.679 120.625 119.914 0.053 0.000 2.531 165 V HA 0.722 4.842 4.120 0.000 0.000 0.301 165 V C -1.242 174.873 176.094 0.034 0.000 1.034 165 V CA -0.553 61.793 62.300 0.075 0.000 0.865 165 V CB 1.391 33.296 31.823 0.137 0.000 0.995 165 V HN 0.815 nan 8.190 nan 0.000 0.424 166 Q N 4.139 123.971 119.800 0.054 0.000 2.269 166 Q HA 0.793 5.133 4.340 0.000 0.000 0.263 166 Q C -1.457 174.590 176.000 0.078 0.000 0.983 166 Q CA -0.766 55.069 55.803 0.052 0.000 0.777 166 Q CB 2.540 31.305 28.738 0.044 0.000 1.273 166 Q HN 1.334 nan 8.270 nan 0.000 0.440 167 V N 0.059 120.029 119.914 0.092 0.000 2.971 167 V HA 0.610 4.730 4.120 0.000 0.000 0.309 167 V C -0.264 175.929 176.094 0.165 0.000 1.130 167 V CA -1.231 61.154 62.300 0.141 0.000 0.964 167 V CB 1.646 33.561 31.823 0.154 0.000 1.029 167 V HN 0.814 nan 8.190 nan 0.000 0.427 168 F N 2.957 122.932 119.950 0.042 0.000 2.642 168 F HA 0.335 4.862 4.527 0.000 0.000 0.371 168 F C 0.801 176.624 175.800 0.039 0.000 1.120 168 F CA 0.789 58.813 58.000 0.040 0.000 1.331 168 F CB 0.835 39.864 39.000 0.048 0.000 1.044 168 F HN 0.569 nan 8.300 nan 0.000 0.594 169 I N 3.185 123.472 120.570 -0.471 0.000 4.983 169 I HA 0.448 4.618 4.170 0.000 0.000 0.346 169 I C 0.278 176.129 176.117 -0.443 0.000 1.261 169 I CA 0.683 61.801 61.300 -0.303 0.000 1.406 169 I CB 0.499 38.435 38.000 -0.106 0.000 1.529 169 I HN 0.777 nan 8.210 nan 0.000 0.524 170 G N -0.607 107.707 108.800 -0.810 0.000 2.427 170 G HA2 0.518 4.478 3.960 0.000 0.000 0.306 170 G HA3 0.518 4.478 3.960 0.000 0.000 0.306 170 G C -0.961 173.638 174.900 -0.501 0.000 1.280 170 G CA 0.282 45.068 45.100 -0.524 0.000 0.837 170 G HN 0.166 nan 8.290 nan 0.000 0.482 171 T N -3.131 111.296 114.554 -0.213 0.000 2.645 171 T HA 0.551 4.901 4.350 0.000 0.000 0.273 171 T C 0.579 175.230 174.700 -0.081 0.000 0.960 171 T CA -0.059 61.978 62.100 -0.105 0.000 1.051 171 T CB 1.862 70.732 68.868 0.004 0.000 1.366 171 T HN 0.410 nan 8.240 nan 0.000 0.536 172 E N 0.998 121.166 120.200 -0.054 0.000 2.347 172 E HA -0.010 4.340 4.350 0.000 0.000 0.196 172 E C 0.496 177.073 176.600 -0.039 0.000 1.008 172 E CA 0.535 56.904 56.400 -0.052 0.000 0.852 172 E CB -0.045 29.628 29.700 -0.045 0.000 0.783 172 E HN 0.683 nan 8.360 nan 0.000 0.505 176 P HA -0.108 nan 4.420 nan 0.000 0.221 176 P C 0.323 177.597 177.300 -0.044 0.000 1.150 176 P CA 1.065 64.134 63.100 -0.050 0.000 0.800 176 P CB 0.521 32.190 31.700 -0.052 0.000 0.787 177 E N 0.474 120.653 120.200 -0.034 0.000 2.028 177 E HA -0.149 4.201 4.350 0.000 0.000 0.191 177 E C 1.791 178.374 176.600 -0.027 0.000 0.988 177 E CA 1.341 57.724 56.400 -0.029 0.000 0.799 177 E CB -0.824 28.862 29.700 -0.022 0.000 0.755 177 E HN 0.215 nan 8.360 nan 0.000 0.447 178 D N -0.182 120.203 120.400 -0.025 0.000 2.264 178 D HA -0.093 4.547 4.640 0.000 0.000 0.208 178 D C 1.459 177.742 176.300 -0.029 0.000 0.966 178 D CA 0.594 54.581 54.000 -0.022 0.000 0.864 178 D CB 0.034 40.823 40.800 -0.018 0.000 0.933 178 D HN 0.069 nan 8.370 nan 0.000 0.499 179 L N 0.369 121.568 121.223 -0.040 0.000 2.341 179 L HA 0.115 4.455 4.340 0.000 0.000 0.214 179 L C 2.238 179.078 176.870 -0.050 0.000 1.115 179 L CA 0.532 55.339 54.840 -0.055 0.000 0.820 179 L CB -0.718 41.294 42.059 -0.078 0.000 0.944 179 L HN -0.081 nan 8.230 nan 0.000 0.452 180 A N -1.024 121.771 122.820 -0.042 0.000 2.014 180 A HA -0.128 4.192 4.320 0.000 0.000 0.218 180 A C 2.214 179.782 177.584 -0.027 0.000 1.163 180 A CA 1.073 53.089 52.037 -0.036 0.000 0.652 180 A CB -0.249 18.731 19.000 -0.033 0.000 0.808 180 A HN 0.441 nan 8.150 nan 0.000 0.449 181 E N 0.125 120.311 120.200 -0.023 0.000 2.107 181 E HA -0.142 4.208 4.350 0.000 0.000 0.191 181 E C 1.572 178.163 176.600 -0.015 0.000 0.982 181 E CA 0.792 57.182 56.400 -0.017 0.000 0.809 181 E CB -0.146 29.544 29.700 -0.016 0.000 0.756 181 E HN 0.562 nan 8.360 nan 0.000 0.459 182 N N 1.648 120.337 118.700 -0.017 0.000 2.000 182 N HA -0.225 4.515 4.740 0.000 0.000 0.198 182 N C 1.866 177.371 175.510 -0.009 0.000 1.057 182 N CA 1.667 54.710 53.050 -0.012 0.000 0.858 182 N CB -0.876 37.601 38.487 -0.016 0.000 1.057 182 N HN 0.131 nan 8.380 nan 0.000 0.423 183 A N 1.299 124.108 122.820 -0.019 0.000 1.903 183 A HA -0.154 4.166 4.320 0.000 0.000 0.219 183 A C 2.331 179.911 177.584 -0.006 0.000 1.191 183 A CA 1.490 53.519 52.037 -0.014 0.000 0.638 183 A CB -0.966 18.018 19.000 -0.027 0.000 0.823 183 A HN 0.381 nan 8.150 nan 0.000 0.451 184 I N -0.887 119.678 120.570 -0.009 0.000 2.614 184 I HA -0.160 4.010 4.170 0.000 0.000 0.258 184 I C 2.504 178.622 176.117 0.001 0.000 1.189 184 I CA 1.008 62.305 61.300 -0.004 0.000 1.462 184 I CB -0.083 37.912 38.000 -0.007 0.000 1.092 184 I HN 0.342 nan 8.210 nan 0.000 0.442 185 A N -0.128 122.692 122.820 0.001 0.000 1.968 185 A HA -0.111 4.210 4.320 0.000 0.000 0.217 185 A C 2.241 179.833 177.584 0.013 0.000 1.169 185 A CA 1.496 53.535 52.037 0.003 0.000 0.638 185 A CB -0.811 18.188 19.000 -0.002 0.000 0.812 185 A HN 0.312 nan 8.150 nan 0.000 0.446 186 V N 0.340 120.265 119.914 0.019 0.000 2.332 186 V HA -0.291 3.829 4.120 0.000 0.000 0.248 186 V C 2.526 178.641 176.094 0.035 0.000 1.055 186 V CA 2.094 64.414 62.300 0.034 0.000 1.038 186 V CB -0.855 30.991 31.823 0.039 0.000 0.651 186 V HN 0.584 nan 8.190 nan 0.000 0.450 187 L N -0.216 121.021 121.223 0.024 0.000 2.109 187 L HA -0.125 4.215 4.340 0.000 0.000 0.207 187 L C 2.298 179.185 176.870 0.029 0.000 1.086 187 L CA 1.620 56.474 54.840 0.025 0.000 0.760 187 L CB -0.782 41.283 42.059 0.010 0.000 0.910 187 L HN 0.369 nan 8.230 nan 0.000 0.437 188 N N 0.493 119.205 118.700 0.021 0.000 2.084 188 N HA -0.172 4.568 4.740 0.000 0.000 0.190 188 N C 1.963 177.487 175.510 0.025 0.000 1.030 188 N CA 1.527 54.589 53.050 0.020 0.000 0.849 188 N CB -0.296 38.198 38.487 0.012 0.000 1.012 188 N HN 0.293 nan 8.380 nan 0.000 0.423 189 A N 0.670 123.506 122.820 0.027 0.000 1.948 189 A HA -0.155 4.165 4.320 0.000 0.000 0.220 189 A C 2.115 179.726 177.584 0.046 0.000 1.177 189 A CA 1.197 53.254 52.037 0.033 0.000 0.636 189 A CB -0.788 18.233 19.000 0.035 0.000 0.815 189 A HN 0.244 nan 8.150 nan 0.000 0.449 190 I N 0.012 120.618 120.570 0.059 0.000 2.110 190 I HA -0.290 3.881 4.170 0.000 0.000 0.236 190 I C 2.525 178.685 176.117 0.071 0.000 1.068 190 I CA 1.797 63.147 61.300 0.082 0.000 1.333 190 I CB -0.660 37.412 38.000 0.120 0.000 1.054 190 I HN 0.617 nan 8.210 nan 0.000 0.402 191 E N 1.080 121.318 120.200 0.064 0.000 2.273 191 E HA -0.308 4.042 4.350 0.000 0.000 0.198 191 E C 1.688 178.308 176.600 0.033 0.000 1.002 191 E CA 1.893 58.323 56.400 0.050 0.000 0.828 191 E CB -0.497 29.229 29.700 0.042 0.000 0.747 191 E HN 0.461 nan 8.360 nan 0.000 0.491 192 N N 0.468 119.186 118.700 0.029 0.000 2.333 192 N HA -0.108 4.632 4.740 0.000 0.000 0.178 192 N C 1.462 176.981 175.510 0.016 0.000 1.018 192 N CA 1.292 54.354 53.050 0.020 0.000 0.882 192 N CB 0.042 38.540 38.487 0.018 0.000 0.984 192 N HN 0.095 nan 8.380 nan 0.000 0.434 193 K N 0.328 120.740 120.400 0.020 0.000 1.991 193 K HA 0.237 4.557 4.320 0.000 0.000 0.207 193 K C 0.117 176.717 176.600 -0.000 0.000 1.045 193 K CA 1.231 57.525 56.287 0.012 0.000 0.937 193 K CB -0.408 32.105 32.500 0.020 0.000 0.720 193 K HN 0.110 nan 8.250 nan 0.000 0.438 194 A N 1.541 124.362 122.820 0.001 0.000 3.173 194 A HA 0.232 4.552 4.320 0.000 0.000 0.304 194 A C -0.936 176.645 177.584 -0.006 0.000 1.318 194 A CA -0.507 51.515 52.037 -0.024 0.000 1.069 194 A CB -0.343 18.610 19.000 -0.078 0.000 1.147 194 A HN 0.225 nan 8.150 nan 0.000 0.547 195 K N 1.189 121.588 120.400 -0.001 0.000 2.086 195 K HA 0.120 4.440 4.320 0.000 0.000 0.215 195 K C 0.768 177.370 176.600 0.003 0.000 1.207 195 K CA 0.473 56.764 56.287 0.007 0.000 1.206 195 K CB -0.302 32.201 32.500 0.005 0.000 1.253 195 K HN 0.629 nan 8.250 nan 0.000 0.234 196 V N -2.210 117.711 119.914 0.012 0.000 3.392 196 V HA 0.033 4.153 4.120 0.000 0.000 0.294 196 V C 1.314 177.433 176.094 0.041 0.000 1.561 196 V CA 0.011 62.319 62.300 0.014 0.000 1.056 196 V CB -0.050 31.764 31.823 -0.014 0.000 0.882 196 V HN 0.671 nan 8.190 nan 0.000 0.440 197 E N 2.170 122.406 120.200 0.060 0.000 4.094 197 E HA -0.510 3.841 4.350 0.000 0.000 0.198 197 E C 1.716 178.357 176.600 0.069 0.000 1.264 197 E CA 3.729 60.169 56.400 0.065 0.000 2.118 197 E CB -1.317 28.406 29.700 0.039 0.000 1.899 197 E HN 0.953 nan 8.360 nan 0.000 0.268 198 T N -1.264 113.320 114.554 0.050 0.000 3.160 198 T HA 0.036 4.386 4.350 0.000 0.000 0.257 198 T C 1.204 175.940 174.700 0.059 0.000 1.147 198 T CA 0.824 62.950 62.100 0.043 0.000 1.064 198 T CB -0.191 68.694 68.868 0.029 0.000 0.949 198 T HN 0.216 nan 8.240 nan 0.000 0.526 199 N N 0.784 119.537 118.700 0.089 0.000 2.515 199 N HA 0.103 4.843 4.740 0.000 0.000 0.191 199 N C -0.004 175.631 175.510 0.208 0.000 1.182 199 N CA -0.044 53.081 53.050 0.125 0.000 0.879 199 N CB -0.189 38.360 38.487 0.104 0.000 0.984 199 N HN 0.530 nan 8.380 nan 0.000 0.453 200 L N 0.937 122.243 121.223 0.138 0.000 2.416 200 L HA 0.069 4.409 4.340 0.000 0.000 0.272 200 L C 1.853 178.717 176.870 -0.010 0.000 1.161 200 L CA 0.061 54.913 54.840 0.020 0.000 0.845 200 L CB 1.075 43.109 42.059 -0.042 0.000 1.119 200 L HN 0.059 nan 8.230 nan 0.000 0.464 201 R N 2.031 122.489 120.500 -0.070 0.000 2.072 201 R HA 0.106 4.446 4.340 0.000 0.000 0.214 201 R C 0.033 176.255 176.300 -0.131 0.000 1.168 201 R CA 0.562 56.616 56.100 -0.077 0.000 1.020 201 R CB 0.438 30.699 30.300 -0.065 0.000 0.914 201 R HN 0.893 nan 8.270 nan 0.000 0.449 202 N N -0.544 118.015 118.700 -0.234 0.000 2.823 202 N HA 0.201 4.941 4.740 0.000 0.000 0.251 202 N C -1.283 173.991 175.510 -0.394 0.000 1.392 202 N CA -0.621 52.230 53.050 -0.332 0.000 0.864 202 N CB 1.748 39.932 38.487 -0.504 0.000 1.481 202 N HN -0.031 nan 8.380 nan 0.000 0.508 203 I N 1.056 121.426 120.570 -0.332 0.000 2.503 203 I HA 0.342 4.513 4.170 0.000 0.000 0.282 203 I C -1.305 174.791 176.117 -0.035 0.000 1.059 203 I CA -0.597 60.579 61.300 -0.206 0.000 1.081 203 I CB 0.835 38.770 38.000 -0.109 0.000 1.210 203 I HN 0.393 nan 8.210 nan 0.000 0.450 204 Y N 4.895 125.151 120.300 -0.073 0.000 2.650 204 Y HA 0.750 5.300 4.550 0.000 0.000 0.331 204 Y C 0.326 176.184 175.900 -0.070 0.000 1.082 204 Y CA -1.556 56.504 58.100 -0.066 0.000 1.171 204 Y CB 1.271 39.700 38.460 -0.051 0.000 1.326 204 Y HN 0.305 nan 8.280 nan 0.000 0.513 205 V N -1.065 118.905 119.914 0.093 0.000 3.046 205 V HA 0.821 4.941 4.120 0.000 0.000 0.316 205 V C -0.724 175.366 176.094 -0.005 0.000 1.104 205 V CA -1.088 61.218 62.300 0.010 0.000 1.006 205 V CB 2.202 33.994 31.823 -0.052 0.000 1.058 205 V HN 0.763 nan 8.190 nan 0.000 0.440 206 K N 0.315 120.707 120.400 -0.014 0.000 2.579 206 K HA 0.608 4.928 4.320 0.000 0.000 0.284 206 K C -0.659 175.936 176.600 -0.009 0.000 0.990 206 K CA 0.236 56.525 56.287 0.003 0.000 0.880 206 K CB 2.566 35.093 32.500 0.045 0.000 1.488 206 K HN 1.202 nan 8.250 nan 0.000 0.425 207 T N -1.984 112.574 114.554 0.007 0.000 2.797 207 T HA 0.275 4.625 4.350 0.000 0.000 0.267 207 T C 0.838 175.542 174.700 0.006 0.000 0.986 207 T CA -0.180 61.917 62.100 -0.005 0.000 0.999 207 T CB 0.824 69.693 68.868 0.002 0.000 1.508 207 T HN 0.562 nan 8.240 nan 0.000 0.595 211 K N 2.015 122.446 120.400 0.051 0.000 2.448 211 K HA 0.588 4.908 4.320 0.000 0.000 0.278 211 K C 0.466 177.144 176.600 0.131 0.000 1.009 211 K CA 0.382 56.723 56.287 0.089 0.000 0.995 211 K CB 1.198 33.770 32.500 0.121 0.000 0.917 211 K HN 0.580 nan 8.250 nan 0.000 0.481 212 A N 2.381 125.253 122.820 0.086 0.000 2.257 212 A HA 0.509 4.829 4.320 0.000 0.000 0.289 212 A C -0.406 177.135 177.584 -0.072 0.000 1.095 212 A CA -0.688 51.352 52.037 0.006 0.000 0.836 212 A CB 0.783 19.781 19.000 -0.004 0.000 1.111 212 A HN 0.375 nan 8.150 nan 0.000 0.497 213 V N 1.153 120.912 119.914 -0.258 0.000 2.448 213 V HA 0.256 4.376 4.120 0.000 0.000 0.295 213 V C -0.049 175.775 176.094 -0.450 0.000 1.025 213 V CA -0.700 61.370 62.300 -0.383 0.000 0.859 213 V CB 1.470 33.014 31.823 -0.464 0.000 0.988 213 V HN 0.852 nan 8.190 nan 0.000 0.431 214 K N 3.542 123.688 120.400 -0.423 0.000 2.121 214 K HA 0.258 4.578 4.320 0.000 0.000 0.235 214 K C -0.280 176.281 176.600 -0.065 0.000 1.200 214 K CA -0.223 55.896 56.287 -0.280 0.000 1.115 214 K CB 0.316 32.690 32.500 -0.209 0.000 1.474 214 K HN 0.548 nan 8.250 nan 0.000 0.295 215 V N 3.020 122.944 119.914 0.017 0.000 2.625 215 V HA -0.163 3.958 4.120 0.000 0.000 0.305 215 V C 1.857 177.966 176.094 0.025 0.000 1.055 215 V CA 0.499 62.809 62.300 0.017 0.000 1.209 215 V CB 0.252 32.099 31.823 0.040 0.000 0.877 215 V HN 0.710 nan 8.190 nan 0.000 0.489 216 K N 4.074 124.471 120.400 -0.004 0.000 2.207 216 K HA -0.216 4.104 4.320 0.000 0.000 0.208 216 K C 1.361 177.965 176.600 0.006 0.000 1.046 216 K CA 1.528 57.813 56.287 -0.003 0.000 0.929 216 K CB 0.048 32.539 32.500 -0.014 0.000 0.720 216 K HN 0.656 nan 8.250 nan 0.000 0.463 217 R N 0.000 120.505 120.500 0.008 0.000 2.786 217 R HA 0.000 4.340 4.340 0.000 0.000 0.208 217 R CA 0.000 56.105 56.100 0.008 0.000 0.921 217 R CB 0.000 30.300 30.300 0.000 0.000 0.687 217 R HN 0.000 nan 8.270 nan 0.000 0.535