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 1g73_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVPIAQKSEP HSLSSEALMR RAVSLVTDST STDLSQTTYA LIEAITEYTK DATA SEQUENCE AVYTLTSLYR QYTSLLGKMN SEEEDEVWQV IIGARAEMTS KHQEYLKLET DATA SEQUENCE TWMTAVGLSE MAAEAAYQTG ADQASITARN HIQLVKLQVE EVHQLSRKAE DATA SEQUENCE TKLAEAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.001 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 V N 1.481 121.395 119.914 0.002 0.000 2.914 2 V HA 0.675 4.390 4.120 -0.675 0.000 0.314 2 V C -2.091 174.004 176.094 0.002 0.000 1.084 2 V CA -1.303 60.998 62.300 0.002 0.000 0.963 2 V CB 1.748 33.572 31.823 0.002 0.000 1.025 2 V HN 0.968 nan 8.190 nan 0.000 0.432 3 P HA 0.354 nan 4.420 nan 0.000 0.270 3 P C -0.711 176.591 177.300 0.003 0.000 1.223 3 P CA -0.214 62.887 63.100 0.002 0.000 0.785 3 P CB 0.380 32.081 31.700 0.002 0.000 0.923 4 I N 1.152 121.725 120.570 0.004 0.000 2.337 4 I HA 0.248 4.013 4.170 -0.675 0.000 0.291 4 I C 0.655 176.777 176.117 0.007 0.000 1.046 4 I CA -0.612 60.691 61.300 0.005 0.000 1.324 4 I CB 0.664 38.668 38.000 0.006 0.000 1.409 4 I HN 0.383 nan 8.210 nan 0.000 0.494 5 A N 6.745 129.569 122.820 0.006 0.000 2.454 5 A HA 0.457 4.373 4.320 -0.675 0.000 0.260 5 A C -0.057 177.533 177.584 0.009 0.000 1.106 5 A CA -0.215 51.827 52.037 0.008 0.000 0.780 5 A CB 0.398 19.402 19.000 0.006 0.000 1.044 5 A HN 0.745 nan 8.150 nan 0.000 0.498 6 Q N 1.603 121.412 119.800 0.014 0.000 3.224 6 Q HA 0.829 4.764 4.340 -0.675 0.000 0.357 6 Q C -1.116 174.896 176.000 0.019 0.000 0.848 6 Q CA -0.938 54.874 55.803 0.016 0.000 0.841 6 Q CB 0.501 29.252 28.738 0.022 0.000 1.776 6 Q HN 0.454 nan 8.270 nan 0.000 0.406 7 K N -0.998 119.417 120.400 0.024 0.000 2.635 7 K HA 0.055 3.970 4.320 -0.675 0.000 0.999 7 K C -0.992 175.603 176.600 -0.008 0.000 1.268 7 K CA 0.885 57.186 56.287 0.023 0.000 1.101 7 K CB -1.245 31.270 32.500 0.024 0.000 3.442 7 K HN 1.052 nan 8.250 nan 0.000 0.123 8 S N 0.642 116.317 115.700 -0.041 0.000 3.294 8 S HA 0.033 4.098 4.470 -0.675 0.000 0.195 8 S C -0.163 174.362 174.600 -0.125 0.000 0.943 8 S CA -0.465 57.697 58.200 -0.063 0.000 1.266 8 S CB 0.368 63.542 63.200 -0.043 0.000 1.152 8 S HN 0.388 nan 8.310 nan 0.000 0.386 9 E N 4.058 124.134 120.200 -0.206 0.000 2.360 9 E HA 0.339 4.285 4.350 -0.675 0.000 0.269 9 E C -1.894 174.387 176.600 -0.532 0.000 1.022 9 E CA -1.701 54.501 56.400 -0.331 0.000 0.887 9 E CB 0.752 30.235 29.700 -0.360 0.000 0.990 9 E HN 0.295 nan 8.360 nan 0.000 0.426 10 P HA -0.067 nan 4.420 nan 0.000 0.240 10 P C -0.824 176.379 177.300 -0.162 0.000 1.190 10 P CA 0.409 63.379 63.100 -0.217 0.000 0.781 10 P CB 0.267 31.911 31.700 -0.094 0.000 0.931 11 H N -0.735 118.331 119.070 -0.007 0.000 2.765 11 H HA -0.076 4.076 4.556 -0.675 0.000 0.332 11 H C -0.408 174.915 175.328 -0.008 0.000 1.180 11 H CA 0.566 56.609 56.048 -0.008 0.000 1.142 11 H CB -2.817 26.939 29.762 -0.010 0.000 1.576 11 H HN 0.157 nan 8.280 nan 0.000 0.420 12 S N 1.361 117.089 115.700 0.047 0.000 2.449 12 S HA 0.277 4.342 4.470 -0.675 0.000 0.237 12 S C 1.050 175.663 174.600 0.022 0.000 1.214 12 S CA -0.578 57.639 58.200 0.028 0.000 1.226 12 S CB 0.571 63.772 63.200 0.002 0.000 0.904 12 S HN 0.262 nan 8.310 nan 0.000 0.490 13 L N 1.283 122.524 121.223 0.030 0.000 2.380 13 L HA 0.206 4.141 4.340 -0.675 0.000 0.273 13 L C 1.527 178.405 176.870 0.014 0.000 1.138 13 L CA -0.234 54.617 54.840 0.018 0.000 0.832 13 L CB 0.944 43.015 42.059 0.019 0.000 1.124 13 L HN 0.306 nan 8.230 nan 0.000 0.454 14 S N 0.820 116.525 115.700 0.009 0.000 2.374 14 S HA -0.194 3.871 4.470 -0.675 0.000 0.227 14 S C 1.983 176.587 174.600 0.006 0.000 1.037 14 S CA 1.681 59.885 58.200 0.007 0.000 1.024 14 S CB 0.017 63.220 63.200 0.004 0.000 0.861 14 S HN 0.748 nan 8.310 nan 0.000 0.456 15 S N 0.693 116.396 115.700 0.006 0.000 2.400 15 S HA -0.163 3.902 4.470 -0.675 0.000 0.232 15 S C 1.878 176.480 174.600 0.004 0.000 1.025 15 S CA 1.127 59.329 58.200 0.004 0.000 0.993 15 S CB -0.261 62.941 63.200 0.003 0.000 0.808 15 S HN 0.579 nan 8.310 nan 0.000 0.478 16 E N 0.662 120.866 120.200 0.007 0.000 2.072 16 E HA -0.106 3.839 4.350 -0.675 0.000 0.191 16 E C 2.181 178.784 176.600 0.005 0.000 0.985 16 E CA 0.920 57.323 56.400 0.006 0.000 0.801 16 E CB -0.186 29.523 29.700 0.015 0.000 0.750 16 E HN 0.490 nan 8.360 nan 0.000 0.452 17 A N 0.935 123.760 122.820 0.008 0.000 1.855 17 A HA -0.156 3.759 4.320 -0.675 0.000 0.215 17 A C 2.119 179.706 177.584 0.004 0.000 1.191 17 A CA 1.066 53.107 52.037 0.007 0.000 0.613 17 A CB -0.735 18.270 19.000 0.008 0.000 0.829 17 A HN 0.332 nan 8.150 nan 0.000 0.442 18 L N -1.252 119.974 121.223 0.003 0.000 2.012 18 L HA -0.194 3.741 4.340 -0.675 0.000 0.210 18 L C 2.537 179.408 176.870 0.002 0.000 1.073 18 L CA 2.628 57.469 54.840 0.002 0.000 0.748 18 L CB -0.468 41.593 42.059 0.002 0.000 0.891 18 L HN 0.478 nan 8.230 nan 0.000 0.431 19 M N -0.810 118.791 119.600 0.000 0.000 2.117 19 M HA -0.188 3.887 4.480 -0.675 0.000 0.262 19 M C 2.335 178.634 176.300 -0.002 0.000 1.065 19 M CA 1.720 57.019 55.300 -0.001 0.000 1.114 19 M CB -0.321 32.277 32.600 -0.004 0.000 1.361 19 M HN 0.123 nan 8.290 nan 0.000 0.408 20 R N -1.305 119.194 120.500 -0.003 0.000 2.075 20 R HA -0.086 3.849 4.340 -0.675 0.000 0.232 20 R C 2.325 178.625 176.300 0.000 0.000 1.126 20 R CA 1.370 57.468 56.100 -0.003 0.000 0.963 20 R CB -0.362 29.936 30.300 -0.004 0.000 0.858 20 R HN 0.216 nan 8.270 nan 0.000 0.435 21 R N 0.777 121.278 120.500 0.002 0.000 2.090 21 R HA 0.016 3.951 4.340 -0.675 0.000 0.228 21 R C 2.095 178.397 176.300 0.004 0.000 1.110 21 R CA 1.463 57.565 56.100 0.003 0.000 0.973 21 R CB -0.538 29.764 30.300 0.003 0.000 0.869 21 R HN 0.246 nan 8.270 nan 0.000 0.440 22 A N -0.253 122.569 122.820 0.003 0.000 1.883 22 A HA -0.154 3.761 4.320 -0.675 0.000 0.217 22 A C 2.261 179.848 177.584 0.006 0.000 1.186 22 A CA 1.891 53.930 52.037 0.004 0.000 0.624 22 A CB -0.885 18.117 19.000 0.003 0.000 0.822 22 A HN 0.153 nan 8.150 nan 0.000 0.444 23 V N -0.100 119.817 119.914 0.005 0.000 2.332 23 V HA -0.257 3.458 4.120 -0.675 0.000 0.248 23 V C 2.812 178.913 176.094 0.011 0.000 1.055 23 V CA 2.452 64.757 62.300 0.009 0.000 1.038 23 V CB -0.771 31.057 31.823 0.008 0.000 0.651 23 V HN 0.583 nan 8.190 nan 0.000 0.450 24 S N -0.303 115.402 115.700 0.009 0.000 2.371 24 S HA -0.017 4.048 4.470 -0.675 0.000 0.224 24 S C 1.866 176.472 174.600 0.010 0.000 1.029 24 S CA 1.250 59.456 58.200 0.009 0.000 0.978 24 S CB -0.244 62.959 63.200 0.006 0.000 0.833 24 S HN 0.464 nan 8.310 nan 0.000 0.466 25 L N 0.936 122.164 121.223 0.008 0.000 2.056 25 L HA -0.040 3.896 4.340 -0.675 0.000 0.207 25 L C 2.281 179.158 176.870 0.011 0.000 1.078 25 L CA 0.861 55.706 54.840 0.009 0.000 0.749 25 L CB -0.662 41.401 42.059 0.007 0.000 0.901 25 L HN 0.206 nan 8.230 nan 0.000 0.433 26 V N -0.030 119.890 119.914 0.011 0.000 2.453 26 V HA -0.225 3.490 4.120 -0.675 0.000 0.247 26 V C 2.749 178.853 176.094 0.017 0.000 1.048 26 V CA 2.174 64.481 62.300 0.012 0.000 1.049 26 V CB -0.802 31.026 31.823 0.008 0.000 0.672 26 V HN 0.648 nan 8.190 nan 0.000 0.457 27 T N -2.108 112.457 114.554 0.019 0.000 2.833 27 T HA -0.222 3.723 4.350 -0.675 0.000 0.269 27 T C 1.501 176.220 174.700 0.032 0.000 1.054 27 T CA 1.705 63.821 62.100 0.028 0.000 1.135 27 T CB -0.391 68.495 68.868 0.029 0.000 0.869 27 T HN 0.391 nan 8.240 nan 0.000 0.466 28 D N 0.908 121.323 120.400 0.024 0.000 2.123 28 D HA 0.018 4.253 4.640 -0.675 0.000 0.200 28 D C 2.424 178.740 176.300 0.028 0.000 0.976 28 D CA 1.133 55.147 54.000 0.023 0.000 0.831 28 D CB -0.666 40.143 40.800 0.014 0.000 0.974 28 D HN 0.404 nan 8.370 nan 0.000 0.469 29 S N -0.299 115.416 115.700 0.024 0.000 2.382 29 S HA -0.149 3.916 4.470 -0.675 0.000 0.228 29 S C 2.041 176.661 174.600 0.034 0.000 1.027 29 S CA 2.141 60.356 58.200 0.025 0.000 0.991 29 S CB -0.362 62.849 63.200 0.018 0.000 0.823 29 S HN 0.484 nan 8.310 nan 0.000 0.469 30 T N -1.732 112.842 114.554 0.034 0.000 2.942 30 T HA 0.054 3.999 4.350 -0.675 0.000 0.265 30 T C 1.991 176.736 174.700 0.074 0.000 1.062 30 T CA 1.433 63.554 62.100 0.036 0.000 1.139 30 T CB -0.643 68.235 68.868 0.018 0.000 0.883 30 T HN 0.258 nan 8.240 nan 0.000 0.468 31 S N 1.095 116.853 115.700 0.096 0.000 2.359 31 S HA -0.143 3.922 4.470 -0.675 0.000 0.224 31 S C 2.228 176.929 174.600 0.169 0.000 1.035 31 S CA 1.973 60.273 58.200 0.168 0.000 1.018 31 S CB -1.142 62.108 63.200 0.085 0.000 0.876 31 S HN 0.689 nan 8.310 nan 0.000 0.448 32 T N 1.670 116.280 114.554 0.093 0.000 2.684 32 T HA -0.104 3.841 4.350 -0.675 0.000 0.267 32 T C 1.428 176.186 174.700 0.096 0.000 1.036 32 T CA 1.653 63.800 62.100 0.078 0.000 1.148 32 T CB -0.631 68.264 68.868 0.046 0.000 0.863 32 T HN 0.386 nan 8.240 nan 0.000 0.436 33 D N 0.587 121.037 120.400 0.083 0.000 2.178 33 D HA -0.011 4.224 4.640 -0.675 0.000 0.202 33 D C 1.935 178.301 176.300 0.111 0.000 0.974 33 D CA 0.381 54.430 54.000 0.082 0.000 0.841 33 D CB -0.366 40.465 40.800 0.052 0.000 0.953 33 D HN 0.151 nan 8.370 nan 0.000 0.478 34 L N 0.401 121.693 121.223 0.115 0.000 2.056 34 L HA -0.084 3.851 4.340 -0.675 0.000 0.207 34 L C 2.143 179.135 176.870 0.202 0.000 1.078 34 L CA 1.516 56.420 54.840 0.108 0.000 0.749 34 L CB -0.573 41.478 42.059 -0.013 0.000 0.901 34 L HN -0.141 nan 8.230 nan 0.000 0.433 35 S N -0.779 115.077 115.700 0.260 0.000 2.355 35 S HA -0.247 3.818 4.470 -0.675 0.000 0.222 35 S C 1.804 176.536 174.600 0.220 0.000 1.031 35 S CA 1.404 59.768 58.200 0.274 0.000 0.993 35 S CB -0.399 62.940 63.200 0.233 0.000 0.859 35 S HN 0.628 nan 8.310 nan 0.000 0.453 36 Q N 1.023 120.927 119.800 0.174 0.000 2.061 36 Q HA -0.188 3.747 4.340 -0.675 0.000 0.204 36 Q C 2.128 178.254 176.000 0.210 0.000 0.984 36 Q CA 2.181 58.081 55.803 0.161 0.000 0.846 36 Q CB -0.572 28.231 28.738 0.110 0.000 0.902 36 Q HN 0.709 nan 8.270 nan 0.000 0.421 37 T N -2.447 112.234 114.554 0.212 0.000 2.904 37 T HA -0.037 3.909 4.350 -0.675 0.000 0.267 37 T C 1.899 176.745 174.700 0.243 0.000 1.059 37 T CA 1.455 63.697 62.100 0.237 0.000 1.137 37 T CB -0.601 68.433 68.868 0.277 0.000 0.879 37 T HN 0.221 nan 8.240 nan 0.000 0.467 38 T N 0.829 115.557 114.554 0.291 0.000 2.821 38 T HA -0.023 3.922 4.350 -0.675 0.000 0.267 38 T C 1.429 176.124 174.700 -0.008 0.000 1.046 38 T CA 1.332 63.485 62.100 0.088 0.000 1.139 38 T CB -0.570 68.425 68.868 0.211 0.000 0.871 38 T HN 0.573 nan 8.240 nan 0.000 0.454 39 Y N 2.037 122.346 120.300 0.015 0.000 2.114 39 Y HA -0.046 4.124 4.550 -0.634 0.000 0.284 39 Y C 2.555 178.439 175.900 -0.027 0.000 1.143 39 Y CA 1.206 59.302 58.100 -0.006 0.000 1.135 39 Y CB -0.651 37.824 38.460 0.024 0.000 0.980 39 Y HN 0.166 nan 8.280 nan 0.000 0.499 40 A N 0.259 123.093 122.820 0.024 0.000 1.908 40 A HA -0.218 3.697 4.320 -0.675 0.000 0.218 40 A C 2.179 179.673 177.584 -0.150 0.000 1.181 40 A CA 1.880 53.886 52.037 -0.052 0.000 0.627 40 A CB -1.266 17.788 19.000 0.089 0.000 0.818 40 A HN 0.597 nan 8.150 nan 0.000 0.445 41 L N -0.108 121.026 121.223 -0.149 0.000 2.027 41 L HA -0.078 3.857 4.340 -0.675 0.000 0.206 41 L C 2.250 178.926 176.870 -0.322 0.000 1.074 41 L CA 1.750 56.461 54.840 -0.216 0.000 0.745 41 L CB -0.423 41.443 42.059 -0.321 0.000 0.898 41 L HN 0.429 nan 8.230 nan 0.000 0.433 42 I N -0.376 119.977 120.570 -0.362 0.000 2.208 42 I HA -0.306 3.460 4.170 -0.675 0.000 0.245 42 I C 2.556 178.475 176.117 -0.329 0.000 1.097 42 I CA 1.735 62.828 61.300 -0.346 0.000 1.363 42 I CB -0.366 37.456 38.000 -0.297 0.000 1.051 42 I HN 0.486 nan 8.210 nan 0.000 0.413 43 E N 1.197 121.156 120.200 -0.402 0.000 2.110 43 E HA -0.237 3.708 4.350 -0.675 0.000 0.193 43 E C 2.229 178.701 176.600 -0.214 0.000 0.988 43 E CA 1.320 57.508 56.400 -0.353 0.000 0.804 43 E CB 0.017 29.428 29.700 -0.483 0.000 0.745 43 E HN 0.495 nan 8.360 nan 0.000 0.458 44 A N 0.834 123.539 122.820 -0.191 0.000 1.968 44 A HA -0.064 3.851 4.320 -0.675 0.000 0.217 44 A C 2.094 179.591 177.584 -0.145 0.000 1.169 44 A CA 0.769 52.744 52.037 -0.102 0.000 0.638 44 A CB -0.372 18.607 19.000 -0.035 0.000 0.812 44 A HN 0.300 nan 8.150 nan 0.000 0.446 45 I N -0.492 119.879 120.570 -0.332 0.000 2.353 45 I HA -0.170 3.595 4.170 -0.675 0.000 0.248 45 I C 2.401 178.412 176.117 -0.176 0.000 1.119 45 I CA 1.560 62.585 61.300 -0.459 0.000 1.417 45 I CB -0.603 37.042 38.000 -0.592 0.000 1.078 45 I HN 0.228 nan 8.210 nan 0.000 0.421 46 T N 0.191 114.644 114.554 -0.169 0.000 2.777 46 T HA -0.159 3.787 4.350 -0.675 0.000 0.266 46 T C 1.752 176.388 174.700 -0.107 0.000 1.040 46 T CA 1.262 63.290 62.100 -0.119 0.000 1.141 46 T CB -0.199 68.599 68.868 -0.117 0.000 0.868 46 T HN 0.386 nan 8.240 nan 0.000 0.444 47 E N -0.141 120.007 120.200 -0.087 0.000 2.150 47 E HA -0.107 3.838 4.350 -0.675 0.000 0.193 47 E C 1.912 178.471 176.600 -0.067 0.000 0.985 47 E CA 0.783 57.139 56.400 -0.074 0.000 0.814 47 E CB -0.169 29.510 29.700 -0.035 0.000 0.752 47 E HN 0.606 nan 8.360 nan 0.000 0.466 48 Y N 1.568 121.793 120.300 -0.125 0.000 2.163 48 Y HA -0.184 3.958 4.550 -0.680 0.000 0.288 48 Y C 2.296 178.095 175.900 -0.168 0.000 1.136 48 Y CA 1.767 59.813 58.100 -0.090 0.000 1.147 48 Y CB -0.547 37.929 38.460 0.026 0.000 0.987 48 Y HN -0.136 nan 8.280 nan 0.000 0.509 49 T N 1.039 115.374 114.554 -0.364 0.000 2.759 49 T HA -0.225 3.720 4.350 -0.675 0.000 0.269 49 T C 1.860 176.166 174.700 -0.656 0.000 1.042 49 T CA 1.860 63.682 62.100 -0.462 0.000 1.140 49 T CB -0.285 68.477 68.868 -0.178 0.000 0.864 49 T HN 0.345 nan 8.240 nan 0.000 0.455 50 K N 1.004 121.010 120.400 -0.656 0.000 2.057 50 K HA -0.019 3.896 4.320 -0.675 0.000 0.207 50 K C 2.458 178.513 176.600 -0.908 0.000 1.049 50 K CA 1.218 56.850 56.287 -1.092 0.000 0.931 50 K CB -0.293 31.908 32.500 -0.498 0.000 0.714 50 K HN 0.285 nan 8.250 nan 0.000 0.440 51 A N 0.495 122.996 122.820 -0.532 0.000 2.019 51 A HA -0.070 3.846 4.320 -0.675 0.000 0.219 51 A C 2.118 179.468 177.584 -0.391 0.000 1.164 51 A CA 1.324 53.144 52.037 -0.363 0.000 0.644 51 A CB -0.322 18.547 19.000 -0.219 0.000 0.805 51 A HN 0.180 nan 8.150 nan 0.000 0.449 52 V N -0.667 118.917 119.914 -0.551 0.000 2.273 52 V HA -0.249 3.466 4.120 -0.675 0.000 0.242 52 V C 2.457 178.421 176.094 -0.217 0.000 1.035 52 V CA 1.778 63.825 62.300 -0.422 0.000 1.013 52 V CB -1.248 30.245 31.823 -0.549 0.000 0.652 52 V HN 0.859 nan 8.190 nan 0.000 0.452 53 Y N -0.382 119.819 120.300 -0.166 0.000 2.574 53 Y HA -0.080 4.067 4.550 -0.672 0.000 0.294 53 Y C 2.290 178.149 175.900 -0.068 0.000 1.142 53 Y CA 1.049 59.088 58.100 -0.101 0.000 1.314 53 Y CB -1.180 37.224 38.460 -0.093 0.000 0.991 53 Y HN 0.103 nan 8.280 nan 0.000 0.555 54 T N 1.541 116.099 114.554 0.007 0.000 2.770 54 T HA -0.145 3.800 4.350 -0.675 0.000 0.263 54 T C 1.710 176.426 174.700 0.027 0.000 1.039 54 T CA 1.414 63.542 62.100 0.047 0.000 1.142 54 T CB -0.441 68.381 68.868 -0.075 0.000 0.868 54 T HN 0.333 nan 8.240 nan 0.000 0.435 55 L N 1.212 122.426 121.223 -0.016 0.000 2.131 55 L HA -0.062 3.873 4.340 -0.675 0.000 0.210 55 L C 2.438 179.396 176.870 0.146 0.000 1.092 55 L CA 1.743 56.603 54.840 0.034 0.000 0.759 55 L CB -1.135 40.940 42.059 0.026 0.000 0.903 55 L HN 0.209 nan 8.230 nan 0.000 0.435 56 T N -1.081 113.538 114.554 0.109 0.000 2.746 56 T HA -0.170 3.775 4.350 -0.675 0.000 0.267 56 T C 2.040 176.822 174.700 0.137 0.000 1.039 56 T CA 1.628 63.801 62.100 0.122 0.000 1.142 56 T CB -0.410 68.504 68.868 0.078 0.000 0.866 56 T HN 0.674 nan 8.240 nan 0.000 0.444 57 S N 1.372 117.138 115.700 0.110 0.000 2.387 57 S HA -0.009 4.057 4.470 -0.675 0.000 0.226 57 S C 2.011 176.657 174.600 0.077 0.000 1.026 57 S CA 0.454 58.705 58.200 0.084 0.000 0.972 57 S CB -0.599 62.644 63.200 0.072 0.000 0.814 57 S HN 0.155 nan 8.310 nan 0.000 0.477 58 L N 0.603 121.857 121.223 0.052 0.000 2.046 58 L HA 0.082 4.017 4.340 -0.675 0.000 0.208 58 L C 2.356 179.216 176.870 -0.016 0.000 1.077 58 L CA 1.515 56.347 54.840 -0.013 0.000 0.747 58 L CB -1.487 40.508 42.059 -0.107 0.000 0.896 58 L HN 0.343 nan 8.230 nan 0.000 0.432 59 Y N -0.490 119.818 120.300 0.012 0.000 2.163 59 Y HA -0.186 3.958 4.550 -0.676 0.000 0.288 59 Y C 2.724 178.676 175.900 0.087 0.000 1.136 59 Y CA 1.267 59.381 58.100 0.024 0.000 1.147 59 Y CB -0.109 38.341 38.460 -0.016 0.000 0.987 59 Y HN 0.079 nan 8.280 nan 0.000 0.509 60 R N -0.090 120.540 120.500 0.217 0.000 2.105 60 R HA -0.267 3.668 4.340 -0.675 0.000 0.239 60 R C 2.264 178.645 176.300 0.136 0.000 1.135 60 R CA 1.915 58.105 56.100 0.150 0.000 0.967 60 R CB -0.390 29.969 30.300 0.097 0.000 0.861 60 R HN 0.475 nan 8.270 nan 0.000 0.442 61 Q N -0.029 119.844 119.800 0.122 0.000 2.016 61 Q HA -0.222 3.713 4.340 -0.675 0.000 0.200 61 Q C 1.963 178.049 176.000 0.144 0.000 0.978 61 Q CA 1.555 57.419 55.803 0.101 0.000 0.833 61 Q CB -0.279 28.503 28.738 0.073 0.000 0.895 61 Q HN 0.422 nan 8.270 nan 0.000 0.427 62 Y N 0.908 121.222 120.300 0.022 0.000 2.193 62 Y HA -0.269 3.878 4.550 -0.673 0.000 0.285 62 Y C 2.218 178.155 175.900 0.062 0.000 1.166 62 Y CA 2.095 60.214 58.100 0.032 0.000 1.181 62 Y CB -0.264 38.200 38.460 0.007 0.000 0.976 62 Y HN 0.160 nan 8.280 nan 0.000 0.520 63 T N -0.677 114.100 114.554 0.371 0.000 2.746 63 T HA -0.180 3.765 4.350 -0.675 0.000 0.267 63 T C 2.026 176.801 174.700 0.125 0.000 1.039 63 T CA 1.635 63.893 62.100 0.265 0.000 1.142 63 T CB -0.369 68.633 68.868 0.223 0.000 0.866 63 T HN 0.353 nan 8.240 nan 0.000 0.444 64 S N 1.331 117.089 115.700 0.098 0.000 2.382 64 S HA 0.065 4.130 4.470 -0.675 0.000 0.228 64 S C 1.711 176.319 174.600 0.014 0.000 1.027 64 S CA 0.809 59.039 58.200 0.049 0.000 0.991 64 S CB -0.316 62.911 63.200 0.044 0.000 0.823 64 S HN 0.424 nan 8.310 nan 0.000 0.469 65 L N 1.408 122.625 121.223 -0.009 0.000 2.612 65 L HA 0.218 4.153 4.340 -0.675 0.000 0.230 65 L C 0.006 176.809 176.870 -0.113 0.000 1.140 65 L CA -0.081 54.720 54.840 -0.064 0.000 0.896 65 L CB -0.584 41.421 42.059 -0.091 0.000 1.065 65 L HN 0.197 nan 8.230 nan 0.000 0.447 66 L N 1.481 122.653 121.223 -0.085 0.000 2.597 66 L HA 0.053 3.988 4.340 -0.675 0.000 0.271 66 L C 1.333 178.166 176.870 -0.062 0.000 1.157 66 L CA 0.813 55.599 54.840 -0.089 0.000 0.928 66 L CB 0.050 42.105 42.059 -0.007 0.000 1.216 66 L HN 0.450 nan 8.230 nan 0.000 0.481 67 G N 2.882 111.634 108.800 -0.080 0.000 2.475 67 G HA2 -0.350 3.206 3.960 -0.675 0.000 0.209 67 G HA3 -0.350 3.206 3.960 -0.675 0.000 0.209 67 G C 1.036 175.903 174.900 -0.055 0.000 1.127 67 G CA 0.295 45.362 45.100 -0.054 0.000 0.681 67 G HN 0.600 nan 8.290 nan 0.000 0.517 68 K N 1.226 121.593 120.400 -0.055 0.000 2.209 68 K HA 0.229 4.144 4.320 -0.675 0.000 0.204 68 K C 1.579 178.145 176.600 -0.057 0.000 1.048 68 K CA 1.011 57.270 56.287 -0.047 0.000 0.940 68 K CB -0.264 32.212 32.500 -0.041 0.000 0.729 68 K HN 0.557 nan 8.250 nan 0.000 0.451 69 M N 0.452 120.000 119.600 -0.086 0.000 2.197 69 M HA 0.167 4.242 4.480 -0.675 0.000 0.305 69 M C -0.294 175.963 176.300 -0.071 0.000 1.162 69 M CA -0.177 55.069 55.300 -0.089 0.000 1.099 69 M CB 0.913 33.427 32.600 -0.143 0.000 1.430 69 M HN -0.020 nan 8.290 nan 0.000 0.481 70 N N -0.468 118.199 118.700 -0.056 0.000 2.397 70 N HA 0.228 4.564 4.740 -0.675 0.000 0.291 70 N C -0.498 174.993 175.510 -0.033 0.000 1.065 70 N CA -0.045 52.980 53.050 -0.042 0.000 0.884 70 N CB 2.006 40.474 38.487 -0.030 0.000 1.551 70 N HN 0.755 nan 8.380 nan 0.000 0.487 71 S N 1.538 117.219 115.700 -0.032 0.000 3.668 71 S HA -0.359 3.706 4.470 -0.675 0.000 0.536 71 S C 1.732 176.327 174.600 -0.009 0.000 0.946 71 S CA 2.372 60.559 58.200 -0.021 0.000 3.397 71 S CB -0.814 62.377 63.200 -0.015 0.000 2.325 71 S HN 0.904 nan 8.310 nan 0.000 0.495 72 E N 2.423 122.621 120.200 -0.003 0.000 2.085 72 E HA -0.229 3.716 4.350 -0.675 0.000 0.194 72 E C 1.676 178.286 176.600 0.016 0.000 0.994 72 E CA 1.924 58.330 56.400 0.009 0.000 0.801 72 E CB -0.707 28.997 29.700 0.007 0.000 0.743 72 E HN 0.834 nan 8.360 nan 0.000 0.453 73 E N 0.979 121.180 120.200 0.001 0.000 2.051 73 E HA -0.190 3.755 4.350 -0.675 0.000 0.192 73 E C 2.183 178.789 176.600 0.009 0.000 0.991 73 E CA 1.297 57.697 56.400 -0.000 0.000 0.799 73 E CB -0.197 29.490 29.700 -0.023 0.000 0.748 73 E HN 0.441 nan 8.360 nan 0.000 0.449 74 E N 0.850 121.038 120.200 -0.020 0.000 2.209 74 E HA -0.244 3.701 4.350 -0.675 0.000 0.196 74 E C 1.578 178.255 176.600 0.129 0.000 0.993 74 E CA 1.441 57.828 56.400 -0.021 0.000 0.819 74 E CB 0.062 29.712 29.700 -0.084 0.000 0.745 74 E HN 0.171 nan 8.360 nan 0.000 0.477 75 D N -0.485 119.974 120.400 0.098 0.000 2.162 75 D HA -0.139 4.096 4.640 -0.675 0.000 0.203 75 D C 1.718 178.129 176.300 0.186 0.000 0.967 75 D CA 0.871 54.959 54.000 0.147 0.000 0.840 75 D CB 0.191 41.040 40.800 0.082 0.000 0.972 75 D HN 0.048 nan 8.370 nan 0.000 0.482 76 E N -0.030 120.242 120.200 0.120 0.000 2.150 76 E HA -0.081 3.864 4.350 -0.675 0.000 0.193 76 E C 2.372 179.036 176.600 0.107 0.000 0.985 76 E CA 0.356 56.812 56.400 0.093 0.000 0.814 76 E CB -0.303 29.429 29.700 0.054 0.000 0.752 76 E HN 0.259 nan 8.360 nan 0.000 0.466 77 V N 0.664 120.668 119.914 0.150 0.000 2.307 77 V HA -0.196 3.519 4.120 -0.675 0.000 0.245 77 V C 2.132 178.346 176.094 0.200 0.000 1.045 77 V CA 1.549 63.955 62.300 0.177 0.000 1.024 77 V CB -0.621 31.355 31.823 0.254 0.000 0.651 77 V HN 0.424 nan 8.190 nan 0.000 0.449 78 W N 0.758 122.121 121.300 0.105 0.000 2.363 78 W HA -0.181 4.076 4.660 -0.671 0.000 0.296 78 W C 2.380 178.886 176.519 -0.021 0.000 1.212 78 W CA 1.567 58.925 57.345 0.020 0.000 1.260 78 W CB -0.038 29.461 29.460 0.066 0.000 1.131 78 W HN 0.326 nan 8.180 nan 0.000 0.530 79 Q N -0.029 119.810 119.800 0.065 0.000 2.167 79 Q HA -0.131 3.804 4.340 -0.675 0.000 0.202 79 Q C 2.187 178.111 176.000 -0.126 0.000 0.970 79 Q CA 1.287 57.070 55.803 -0.032 0.000 0.855 79 Q CB -1.022 27.738 28.738 0.038 0.000 0.911 79 Q HN 0.281 nan 8.270 nan 0.000 0.438 80 V N 0.748 120.595 119.914 -0.112 0.000 2.453 80 V HA -0.174 3.541 4.120 -0.675 0.000 0.247 80 V C 2.256 178.213 176.094 -0.228 0.000 1.048 80 V CA 1.091 63.316 62.300 -0.125 0.000 1.049 80 V CB -0.430 31.350 31.823 -0.072 0.000 0.672 80 V HN 0.222 nan 8.190 nan 0.000 0.457 81 I N -0.399 119.944 120.570 -0.379 0.000 2.315 81 I HA -0.231 3.535 4.170 -0.675 0.000 0.248 81 I C 2.270 178.064 176.117 -0.538 0.000 1.117 81 I CA 1.602 62.567 61.300 -0.558 0.000 1.404 81 I CB -0.194 37.226 38.000 -0.967 0.000 1.071 81 I HN 0.236 nan 8.210 nan 0.000 0.419 82 I N 0.468 120.684 120.570 -0.590 0.000 2.179 82 I HA -0.236 3.529 4.170 -0.675 0.000 0.242 82 I C 2.615 178.605 176.117 -0.212 0.000 1.088 82 I CA 1.759 62.818 61.300 -0.401 0.000 1.357 82 I CB -0.783 37.035 38.000 -0.304 0.000 1.051 82 I HN 0.268 nan 8.210 nan 0.000 0.409 83 G N 0.124 108.821 108.800 -0.171 0.000 2.432 83 G HA2 -0.200 3.355 3.960 -0.675 0.000 0.219 83 G HA3 -0.200 3.355 3.960 -0.675 0.000 0.219 83 G C 1.805 176.645 174.900 -0.099 0.000 1.135 83 G CA 0.785 45.822 45.100 -0.105 0.000 0.767 83 G HN 0.499 nan 8.290 nan 0.000 0.550 84 A N 0.693 123.436 122.820 -0.130 0.000 1.897 84 A HA 0.083 3.999 4.320 -0.675 0.000 0.215 84 A C 2.312 179.841 177.584 -0.090 0.000 1.181 84 A CA 1.858 53.830 52.037 -0.109 0.000 0.620 84 A CB -0.386 18.538 19.000 -0.126 0.000 0.821 84 A HN 0.305 nan 8.150 nan 0.000 0.443 85 R N 0.064 120.498 120.500 -0.110 0.000 2.083 85 R HA -0.113 3.822 4.340 -0.675 0.000 0.237 85 R C 2.232 178.513 176.300 -0.032 0.000 1.137 85 R CA 1.939 58.000 56.100 -0.066 0.000 0.951 85 R CB -0.681 29.561 30.300 -0.096 0.000 0.851 85 R HN 0.422 nan 8.270 nan 0.000 0.434 86 A N 0.379 123.173 122.820 -0.043 0.000 1.940 86 A HA -0.167 3.748 4.320 -0.675 0.000 0.219 86 A C 2.071 179.655 177.584 -0.000 0.000 1.176 86 A CA 1.633 53.660 52.037 -0.016 0.000 0.631 86 A CB -0.540 18.445 19.000 -0.025 0.000 0.814 86 A HN 0.356 nan 8.150 nan 0.000 0.446 87 E N -0.479 119.712 120.200 -0.015 0.000 2.047 87 E HA -0.184 3.761 4.350 -0.675 0.000 0.191 87 E C 2.029 178.644 176.600 0.025 0.000 0.987 87 E CA 1.366 57.763 56.400 -0.006 0.000 0.799 87 E CB -0.384 29.297 29.700 -0.033 0.000 0.752 87 E HN 0.703 nan 8.360 nan 0.000 0.449 88 M N 0.216 119.825 119.600 0.015 0.000 2.108 88 M HA -0.174 3.902 4.480 -0.675 0.000 0.261 88 M C 1.945 178.364 176.300 0.198 0.000 1.066 88 M CA 1.708 57.045 55.300 0.061 0.000 1.107 88 M CB -0.182 32.410 32.600 -0.014 0.000 1.356 88 M HN -0.020 nan 8.290 nan 0.000 0.406 89 T N 0.401 115.036 114.554 0.135 0.000 2.708 89 T HA -0.108 3.837 4.350 -0.675 0.000 0.266 89 T C 1.816 176.595 174.700 0.131 0.000 1.037 89 T CA 1.921 64.110 62.100 0.149 0.000 1.146 89 T CB -0.281 68.635 68.868 0.079 0.000 0.865 89 T HN 0.482 nan 8.240 nan 0.000 0.435 90 S N 0.914 116.668 115.700 0.089 0.000 2.382 90 S HA -0.061 4.004 4.470 -0.675 0.000 0.228 90 S C 2.098 176.758 174.600 0.100 0.000 1.027 90 S CA 0.844 59.085 58.200 0.069 0.000 0.991 90 S CB -0.126 63.100 63.200 0.043 0.000 0.823 90 S HN 0.330 nan 8.310 nan 0.000 0.469 91 K N 0.588 121.079 120.400 0.153 0.000 2.155 91 K HA -0.015 3.901 4.320 -0.675 0.000 0.203 91 K C 1.925 178.690 176.600 0.274 0.000 1.052 91 K CA 0.955 57.364 56.287 0.205 0.000 0.948 91 K CB -0.569 32.072 32.500 0.234 0.000 0.728 91 K HN 0.375 nan 8.250 nan 0.000 0.448 92 H N 2.058 121.203 119.070 0.125 0.000 2.321 92 H HA -0.028 4.107 4.556 -0.701 0.000 0.300 92 H C 1.895 177.091 175.328 -0.219 0.000 1.087 92 H CA 1.706 57.621 56.048 -0.221 0.000 1.319 92 H CB 0.111 29.745 29.762 -0.214 0.000 1.379 92 H HN 0.229 nan 8.280 nan 0.000 0.501 93 Q N -0.133 119.648 119.800 -0.032 0.000 2.077 93 Q HA -0.163 3.772 4.340 -0.675 0.000 0.206 93 Q C 2.287 178.253 176.000 -0.057 0.000 0.989 93 Q CA 1.562 57.302 55.803 -0.104 0.000 0.853 93 Q CB 0.039 28.752 28.738 -0.043 0.000 0.907 93 Q HN 0.373 nan 8.270 nan 0.000 0.418 94 E N 0.069 120.283 120.200 0.024 0.000 2.077 94 E HA -0.179 3.766 4.350 -0.675 0.000 0.193 94 E C 1.789 178.446 176.600 0.095 0.000 0.989 94 E CA 0.956 57.386 56.400 0.051 0.000 0.800 94 E CB -0.286 29.454 29.700 0.068 0.000 0.746 94 E HN 0.450 nan 8.360 nan 0.000 0.452 95 Y N 1.145 121.423 120.300 -0.036 0.000 2.224 95 Y HA -0.119 4.343 4.550 -0.147 0.000 0.289 95 Y C 2.022 177.879 175.900 -0.071 0.000 1.146 95 Y CA 1.195 59.262 58.100 -0.055 0.000 1.182 95 Y CB -0.778 37.636 38.460 -0.076 0.000 0.983 95 Y HN -0.045 nan 8.280 nan 0.000 0.524 96 L N 0.189 121.284 121.223 -0.213 0.000 2.056 96 L HA -0.186 3.749 4.340 -0.675 0.000 0.207 96 L C 2.640 179.461 176.870 -0.081 0.000 1.078 96 L CA 1.533 56.199 54.840 -0.290 0.000 0.749 96 L CB -0.556 41.247 42.059 -0.427 0.000 0.901 96 L HN 0.088 nan 8.230 nan 0.000 0.433 97 K N 0.345 120.717 120.400 -0.046 0.000 2.020 97 K HA -0.187 3.728 4.320 -0.675 0.000 0.212 97 K C 2.022 178.648 176.600 0.043 0.000 1.050 97 K CA 1.429 57.713 56.287 -0.005 0.000 0.929 97 K CB -0.278 32.222 32.500 0.001 0.000 0.714 97 K HN 0.272 nan 8.250 nan 0.000 0.443 98 L N 0.548 121.817 121.223 0.076 0.000 2.291 98 L HA -0.107 3.828 4.340 -0.675 0.000 0.214 98 L C 2.462 179.425 176.870 0.156 0.000 1.120 98 L CA 0.765 55.668 54.840 0.105 0.000 0.799 98 L CB -0.341 41.770 42.059 0.086 0.000 0.925 98 L HN 0.313 nan 8.230 nan 0.000 0.446 99 E N 0.175 120.473 120.200 0.164 0.000 2.152 99 E HA -0.163 3.782 4.350 -0.675 0.000 0.192 99 E C 1.852 178.588 176.600 0.226 0.000 0.983 99 E CA 1.446 57.977 56.400 0.219 0.000 0.818 99 E CB 0.170 29.983 29.700 0.187 0.000 0.758 99 E HN 0.340 nan 8.360 nan 0.000 0.467 100 T N 0.069 114.695 114.554 0.119 0.000 2.812 100 T HA -0.092 3.853 4.350 -0.675 0.000 0.264 100 T C 1.820 176.571 174.700 0.085 0.000 1.042 100 T CA 1.632 63.777 62.100 0.075 0.000 1.140 100 T CB -0.349 68.533 68.868 0.024 0.000 0.870 100 T HN 0.209 nan 8.240 nan 0.000 0.445 101 T N 0.461 115.078 114.554 0.106 0.000 2.788 101 T HA -0.116 3.829 4.350 -0.675 0.000 0.268 101 T C 1.472 176.252 174.700 0.132 0.000 1.044 101 T CA 1.114 63.273 62.100 0.098 0.000 1.139 101 T CB -0.342 68.587 68.868 0.101 0.000 0.867 101 T HN 0.593 nan 8.240 nan 0.000 0.454 102 W N 1.383 122.685 121.300 0.004 0.000 2.388 102 W HA 0.001 4.355 4.660 -0.510 0.000 0.294 102 W C 1.829 178.340 176.519 -0.012 0.000 1.212 102 W CA 0.634 57.978 57.345 -0.001 0.000 1.271 102 W CB -0.288 29.173 29.460 0.001 0.000 1.126 102 W HN 0.027 nan 8.180 nan 0.000 0.535 103 M N 0.162 119.731 119.600 -0.052 0.000 2.117 103 M HA -0.167 3.908 4.480 -0.675 0.000 0.262 103 M C 1.837 177.999 176.300 -0.230 0.000 1.065 103 M CA 2.057 57.218 55.300 -0.231 0.000 1.114 103 M CB -1.799 30.773 32.600 -0.047 0.000 1.361 103 M HN -0.066 nan 8.290 nan 0.000 0.408 104 T N 0.984 115.465 114.554 -0.122 0.000 2.737 104 T HA -0.032 3.913 4.350 -0.675 0.000 0.265 104 T C 1.889 176.511 174.700 -0.129 0.000 1.038 104 T CA 1.600 63.641 62.100 -0.099 0.000 1.144 104 T CB -0.323 68.518 68.868 -0.044 0.000 0.866 104 T HN 0.476 nan 8.240 nan 0.000 0.434 105 A N 0.924 123.662 122.820 -0.136 0.000 1.933 105 A HA -0.056 3.859 4.320 -0.675 0.000 0.218 105 A C 2.564 180.014 177.584 -0.224 0.000 1.175 105 A CA 1.340 53.298 52.037 -0.132 0.000 0.628 105 A CB -0.980 17.977 19.000 -0.071 0.000 0.814 105 A HN 0.360 nan 8.150 nan 0.000 0.444 106 V N -0.251 119.416 119.914 -0.411 0.000 2.307 106 V HA -0.141 3.574 4.120 -0.675 0.000 0.245 106 V C 2.831 178.759 176.094 -0.276 0.000 1.045 106 V CA 1.876 63.904 62.300 -0.454 0.000 1.024 106 V CB -1.409 29.954 31.823 -0.767 0.000 0.651 106 V HN 0.601 nan 8.190 nan 0.000 0.449 107 G N -0.155 108.502 108.800 -0.238 0.000 2.440 107 G HA2 -0.224 3.331 3.960 -0.675 0.000 0.218 107 G HA3 -0.224 3.331 3.960 -0.675 0.000 0.218 107 G C 1.591 176.426 174.900 -0.108 0.000 1.154 107 G CA 0.951 45.959 45.100 -0.153 0.000 0.767 107 G HN 0.466 nan 8.290 nan 0.000 0.552 108 L N 0.781 121.944 121.223 -0.099 0.000 2.131 108 L HA -0.058 3.877 4.340 -0.675 0.000 0.210 108 L C 3.095 179.933 176.870 -0.052 0.000 1.092 108 L CA 1.032 55.834 54.840 -0.062 0.000 0.759 108 L CB -0.177 41.853 42.059 -0.049 0.000 0.903 108 L HN 0.174 nan 8.230 nan 0.000 0.435 109 S N -0.658 114.998 115.700 -0.074 0.000 2.406 109 S HA -0.133 3.932 4.470 -0.675 0.000 0.228 109 S C 1.805 176.378 174.600 -0.045 0.000 1.020 109 S CA 0.879 59.049 58.200 -0.050 0.000 0.965 109 S CB -0.033 63.122 63.200 -0.075 0.000 0.798 109 S HN 0.435 nan 8.310 nan 0.000 0.488 110 E N 0.846 121.004 120.200 -0.070 0.000 2.152 110 E HA 0.013 3.959 4.350 -0.675 0.000 0.192 110 E C 2.031 178.611 176.600 -0.033 0.000 0.983 110 E CA 0.643 57.008 56.400 -0.057 0.000 0.818 110 E CB -0.118 29.535 29.700 -0.079 0.000 0.758 110 E HN 0.416 nan 8.360 nan 0.000 0.467 111 M N 0.258 119.838 119.600 -0.033 0.000 2.067 111 M HA -0.191 3.884 4.480 -0.675 0.000 0.260 111 M C 2.447 178.747 176.300 -0.000 0.000 1.069 111 M CA 1.577 56.867 55.300 -0.017 0.000 1.117 111 M CB -0.184 32.403 32.600 -0.021 0.000 1.334 111 M HN 0.167 nan 8.290 nan 0.000 0.407 112 A N 0.031 122.851 122.820 -0.000 0.000 1.902 112 A HA -0.095 3.820 4.320 -0.675 0.000 0.217 112 A C 2.268 179.868 177.584 0.027 0.000 1.181 112 A CA 1.937 53.982 52.037 0.013 0.000 0.623 112 A CB -0.973 18.035 19.000 0.013 0.000 0.818 112 A HN 0.559 nan 8.150 nan 0.000 0.443 113 A N -0.227 122.608 122.820 0.024 0.000 1.902 113 A HA -0.166 3.749 4.320 -0.675 0.000 0.217 113 A C 1.983 179.607 177.584 0.068 0.000 1.181 113 A CA 2.171 54.231 52.037 0.039 0.000 0.623 113 A CB -0.492 18.518 19.000 0.016 0.000 0.818 113 A HN 0.563 nan 8.150 nan 0.000 0.443 114 E N 0.250 120.480 120.200 0.050 0.000 2.106 114 E HA -0.032 3.913 4.350 -0.675 0.000 0.192 114 E C 1.930 178.605 176.600 0.124 0.000 0.984 114 E CA 1.527 57.979 56.400 0.088 0.000 0.806 114 E CB -0.424 29.300 29.700 0.042 0.000 0.750 114 E HN 0.464 nan 8.360 nan 0.000 0.458 115 A N 0.798 123.660 122.820 0.070 0.000 1.898 115 A HA 0.031 3.947 4.320 -0.675 0.000 0.216 115 A C 2.459 180.074 177.584 0.051 0.000 1.181 115 A CA 1.845 53.913 52.037 0.050 0.000 0.620 115 A CB -1.034 17.982 19.000 0.027 0.000 0.819 115 A HN 0.388 nan 8.150 nan 0.000 0.442 116 A N -1.480 121.378 122.820 0.062 0.000 1.933 116 A HA -0.121 3.794 4.320 -0.675 0.000 0.218 116 A C 2.124 179.749 177.584 0.067 0.000 1.175 116 A CA 1.739 53.807 52.037 0.052 0.000 0.628 116 A CB -0.781 18.254 19.000 0.057 0.000 0.814 116 A HN 0.734 nan 8.150 nan 0.000 0.444 117 Y N 0.755 121.052 120.300 -0.005 0.000 2.114 117 Y HA -0.238 3.908 4.550 -0.674 0.000 0.284 117 Y C 2.605 178.501 175.900 -0.008 0.000 1.143 117 Y CA 2.184 60.281 58.100 -0.006 0.000 1.135 117 Y CB -0.364 38.092 38.460 -0.005 0.000 0.980 117 Y HN 0.377 nan 8.280 nan 0.000 0.499 118 Q N -0.493 119.273 119.800 -0.056 0.000 2.112 118 Q HA -0.185 3.750 4.340 -0.675 0.000 0.206 118 Q C 2.020 177.927 176.000 -0.155 0.000 0.987 118 Q CA 2.345 58.071 55.803 -0.129 0.000 0.858 118 Q CB -1.314 27.418 28.738 -0.009 0.000 0.905 118 Q HN 0.675 nan 8.270 nan 0.000 0.420 119 T N -2.974 111.521 114.554 -0.097 0.000 3.194 119 T HA 0.317 4.262 4.350 -0.675 0.000 0.251 119 T C 1.273 175.910 174.700 -0.104 0.000 1.132 119 T CA 0.595 62.646 62.100 -0.082 0.000 1.028 119 T CB 0.112 68.956 68.868 -0.041 0.000 0.976 119 T HN 0.493 nan 8.240 nan 0.000 0.535 120 G N 1.053 109.754 108.800 -0.164 0.000 2.159 120 G HA2 -0.154 3.402 3.960 -0.675 0.000 0.256 120 G HA3 -0.154 3.402 3.960 -0.675 0.000 0.256 120 G C 0.478 175.329 174.900 -0.082 0.000 0.977 120 G CA -0.187 44.820 45.100 -0.154 0.000 0.652 120 G HN 1.259 nan 8.290 nan 0.000 0.531 121 A N 0.611 123.403 122.820 -0.046 0.000 3.074 121 A HA 0.480 4.395 4.320 -0.675 0.000 0.251 121 A C 1.484 179.081 177.584 0.023 0.000 1.695 121 A CA 0.855 52.887 52.037 -0.009 0.000 1.343 121 A CB -0.271 18.730 19.000 0.002 0.000 1.078 121 A HN 0.409 nan 8.150 nan 0.000 0.644 122 D N 0.905 121.321 120.400 0.026 0.000 2.191 122 D HA -0.280 3.955 4.640 -0.675 0.000 0.195 122 D C 2.220 178.557 176.300 0.061 0.000 1.003 122 D CA 1.916 55.959 54.000 0.071 0.000 0.867 122 D CB 0.126 40.962 40.800 0.061 0.000 0.926 122 D HN 0.860 nan 8.370 nan 0.000 0.450 123 Q N 1.550 121.372 119.800 0.037 0.000 2.002 123 Q HA -0.156 3.779 4.340 -0.675 0.000 0.204 123 Q C 2.159 178.179 176.000 0.033 0.000 0.988 123 Q CA 1.892 57.712 55.803 0.030 0.000 0.843 123 Q CB -0.722 28.027 28.738 0.018 0.000 0.908 123 Q HN 0.166 nan 8.270 nan 0.000 0.420 124 A N 0.967 123.806 122.820 0.032 0.000 1.972 124 A HA -0.126 3.789 4.320 -0.675 0.000 0.219 124 A C 2.363 179.975 177.584 0.047 0.000 1.169 124 A CA 1.793 53.850 52.037 0.033 0.000 0.635 124 A CB -0.773 18.244 19.000 0.028 0.000 0.810 124 A HN 0.545 nan 8.150 nan 0.000 0.446 125 S N -0.354 115.384 115.700 0.063 0.000 2.343 125 S HA -0.122 3.943 4.470 -0.675 0.000 0.219 125 S C 1.915 176.552 174.600 0.061 0.000 1.033 125 S CA 1.477 59.726 58.200 0.082 0.000 1.014 125 S CB -0.361 62.926 63.200 0.146 0.000 0.915 125 S HN 0.392 nan 8.310 nan 0.000 0.435 126 I N 1.754 122.359 120.570 0.058 0.000 2.208 126 I HA -0.129 3.636 4.170 -0.675 0.000 0.245 126 I C 2.491 178.634 176.117 0.044 0.000 1.097 126 I CA 1.531 62.857 61.300 0.043 0.000 1.363 126 I CB -2.207 35.817 38.000 0.040 0.000 1.051 126 I HN 0.342 nan 8.210 nan 0.000 0.413 127 T N 1.512 116.092 114.554 0.043 0.000 2.622 127 T HA -0.191 3.755 4.350 -0.675 0.000 0.266 127 T C 2.057 176.803 174.700 0.077 0.000 1.047 127 T CA 1.994 64.120 62.100 0.043 0.000 1.159 127 T CB -0.455 68.427 68.868 0.025 0.000 0.863 127 T HN 0.467 nan 8.240 nan 0.000 0.422 128 A N 1.666 124.534 122.820 0.080 0.000 1.908 128 A HA -0.141 3.774 4.320 -0.675 0.000 0.218 128 A C 2.328 179.968 177.584 0.094 0.000 1.181 128 A CA 1.568 53.674 52.037 0.115 0.000 0.627 128 A CB -0.580 18.467 19.000 0.079 0.000 0.818 128 A HN 0.287 nan 8.150 nan 0.000 0.445 129 R N -0.159 120.374 120.500 0.055 0.000 2.115 129 R HA -0.122 3.813 4.340 -0.675 0.000 0.230 129 R C 1.318 177.643 176.300 0.041 0.000 1.111 129 R CA 1.639 57.754 56.100 0.026 0.000 0.976 129 R CB -0.425 29.878 30.300 0.004 0.000 0.870 129 R HN 0.533 nan 8.270 nan 0.000 0.445 130 N N -0.265 118.474 118.700 0.066 0.000 2.250 130 N HA -0.138 4.198 4.740 -0.675 0.000 0.181 130 N C 1.624 177.210 175.510 0.126 0.000 1.017 130 N CA 0.859 53.953 53.050 0.074 0.000 0.866 130 N CB -0.511 38.014 38.487 0.064 0.000 0.985 130 N HN 0.487 nan 8.380 nan 0.000 0.429 131 H N 0.538 119.624 119.070 0.027 0.000 2.321 131 H HA 0.019 4.172 4.556 -0.672 0.000 0.300 131 H C 1.940 177.299 175.328 0.051 0.000 1.087 131 H CA 1.128 57.200 56.048 0.039 0.000 1.319 131 H CB 0.061 29.844 29.762 0.036 0.000 1.379 131 H HN 0.076 nan 8.280 nan 0.000 0.501 132 I N 0.919 121.465 120.570 -0.041 0.000 2.286 132 I HA -0.289 3.477 4.170 -0.675 0.000 0.248 132 I C 2.824 178.925 176.117 -0.027 0.000 1.115 132 I CA 1.476 62.707 61.300 -0.114 0.000 1.392 132 I CB -0.260 37.688 38.000 -0.087 0.000 1.065 132 I HN 0.372 nan 8.210 nan 0.000 0.418 133 Q N 1.276 121.084 119.800 0.014 0.000 2.030 133 Q HA -0.252 3.684 4.340 -0.675 0.000 0.204 133 Q C 2.124 178.158 176.000 0.057 0.000 0.986 133 Q CA 2.023 57.846 55.803 0.033 0.000 0.843 133 Q CB -0.592 28.167 28.738 0.034 0.000 0.904 133 Q HN 0.380 nan 8.270 nan 0.000 0.420 134 L N -0.342 120.926 121.223 0.075 0.000 2.017 134 L HA -0.107 3.828 4.340 -0.675 0.000 0.208 134 L C 2.369 179.297 176.870 0.098 0.000 1.073 134 L CA 1.521 56.415 54.840 0.090 0.000 0.745 134 L CB -0.796 41.337 42.059 0.123 0.000 0.894 134 L HN 0.252 nan 8.230 nan 0.000 0.432 135 V N -0.578 119.396 119.914 0.098 0.000 2.490 135 V HA -0.314 3.402 4.120 -0.675 0.000 0.250 135 V C 2.598 178.839 176.094 0.245 0.000 1.061 135 V CA 1.793 64.182 62.300 0.148 0.000 1.064 135 V CB -0.476 31.408 31.823 0.102 0.000 0.670 135 V HN 0.459 nan 8.190 nan 0.000 0.461 136 K N -1.067 119.472 120.400 0.231 0.000 2.103 136 K HA -0.102 3.813 4.320 -0.675 0.000 0.204 136 K C 2.040 178.739 176.600 0.166 0.000 1.052 136 K CA 0.924 57.384 56.287 0.289 0.000 0.945 136 K CB -0.193 32.410 32.500 0.171 0.000 0.722 136 K HN 0.213 nan 8.250 nan 0.000 0.443 137 L N 1.918 123.205 121.223 0.106 0.000 1.989 137 L HA -0.215 3.720 4.340 -0.675 0.000 0.211 137 L C 2.269 179.167 176.870 0.047 0.000 1.071 137 L CA 1.766 56.647 54.840 0.069 0.000 0.749 137 L CB -0.819 41.274 42.059 0.056 0.000 0.890 137 L HN 0.212 nan 8.230 nan 0.000 0.431 138 Q N -1.399 118.425 119.800 0.038 0.000 2.124 138 Q HA -0.157 3.778 4.340 -0.675 0.000 0.202 138 Q C 2.165 178.133 176.000 -0.053 0.000 0.977 138 Q CA 1.468 57.271 55.803 0.000 0.000 0.850 138 Q CB -0.201 28.540 28.738 0.006 0.000 0.901 138 Q HN 0.362 nan 8.270 nan 0.000 0.429 139 V N 0.820 120.678 119.914 -0.093 0.000 2.667 139 V HA -0.195 3.520 4.120 -0.675 0.000 0.252 139 V C 2.097 178.124 176.094 -0.111 0.000 1.065 139 V CA 1.734 63.885 62.300 -0.247 0.000 1.083 139 V CB -0.318 31.112 31.823 -0.655 0.000 0.692 139 V HN 0.296 nan 8.190 nan 0.000 0.468 140 E N 0.902 121.101 120.200 -0.002 0.000 2.072 140 E HA -0.183 3.762 4.350 -0.675 0.000 0.190 140 E C 2.081 178.719 176.600 0.064 0.000 0.982 140 E CA 1.501 57.942 56.400 0.068 0.000 0.803 140 E CB -0.189 29.562 29.700 0.085 0.000 0.755 140 E HN 0.674 nan 8.360 nan 0.000 0.453 141 E N 0.008 120.222 120.200 0.024 0.000 2.058 141 E HA -0.190 3.755 4.350 -0.675 0.000 0.194 141 E C 2.264 178.856 176.600 -0.014 0.000 0.997 141 E CA 1.802 58.206 56.400 0.007 0.000 0.801 141 E CB -0.366 29.333 29.700 -0.000 0.000 0.746 141 E HN 0.361 nan 8.360 nan 0.000 0.450 142 V N -0.119 119.773 119.914 -0.037 0.000 2.407 142 V HA -0.267 3.448 4.120 -0.675 0.000 0.248 142 V C 2.309 178.376 176.094 -0.045 0.000 1.055 142 V CA 2.196 64.458 62.300 -0.063 0.000 1.049 142 V CB -0.666 31.087 31.823 -0.118 0.000 0.662 142 V HN 0.370 nan 8.190 nan 0.000 0.455 143 H N 0.175 119.189 119.070 -0.094 0.000 2.387 143 H HA -0.154 3.974 4.556 -0.713 0.000 0.299 143 H C 2.333 177.663 175.328 0.002 0.000 1.090 143 H CA 2.314 58.334 56.048 -0.046 0.000 1.332 143 H CB 0.094 29.846 29.762 -0.017 0.000 1.386 143 H HN 0.586 nan 8.280 nan 0.000 0.516 144 Q N 0.274 120.003 119.800 -0.119 0.000 2.084 144 Q HA -0.119 3.816 4.340 -0.675 0.000 0.202 144 Q C 2.783 178.709 176.000 -0.123 0.000 0.978 144 Q CA 1.402 57.126 55.803 -0.131 0.000 0.844 144 Q CB 0.094 28.813 28.738 -0.032 0.000 0.898 144 Q HN 0.472 nan 8.270 nan 0.000 0.426 145 L N -0.091 121.082 121.223 -0.084 0.000 2.083 145 L HA -0.181 3.754 4.340 -0.675 0.000 0.209 145 L C 2.598 179.425 176.870 -0.072 0.000 1.083 145 L CA 0.909 55.712 54.840 -0.062 0.000 0.752 145 L CB -0.502 41.530 42.059 -0.044 0.000 0.899 145 L HN 0.198 nan 8.230 nan 0.000 0.433 146 S N -0.417 115.224 115.700 -0.099 0.000 2.382 146 S HA -0.145 3.920 4.470 -0.675 0.000 0.228 146 S C 2.225 176.778 174.600 -0.079 0.000 1.027 146 S CA 1.015 59.173 58.200 -0.069 0.000 0.991 146 S CB -0.065 63.118 63.200 -0.028 0.000 0.823 146 S HN 0.277 nan 8.310 nan 0.000 0.469 147 R N 1.268 121.664 120.500 -0.174 0.000 2.092 147 R HA 0.092 4.027 4.340 -0.675 0.000 0.231 147 R C 2.253 178.513 176.300 -0.067 0.000 1.119 147 R CA 0.850 56.873 56.100 -0.129 0.000 0.970 147 R CB -0.589 29.603 30.300 -0.180 0.000 0.864 147 R HN 0.399 nan 8.270 nan 0.000 0.440 148 K N 0.767 121.128 120.400 -0.066 0.000 2.009 148 K HA -0.076 3.840 4.320 -0.675 0.000 0.210 148 K C 2.069 178.650 176.600 -0.032 0.000 1.049 148 K CA 1.600 57.862 56.287 -0.042 0.000 0.929 148 K CB -0.630 31.847 32.500 -0.038 0.000 0.714 148 K HN 0.130 nan 8.250 nan 0.000 0.440 149 A N 1.670 124.473 122.820 -0.029 0.000 1.908 149 A HA -0.223 3.692 4.320 -0.675 0.000 0.218 149 A C 2.132 179.692 177.584 -0.041 0.000 1.181 149 A CA 1.902 53.928 52.037 -0.017 0.000 0.627 149 A CB -0.511 18.484 19.000 -0.008 0.000 0.818 149 A HN 0.447 nan 8.150 nan 0.000 0.445 150 E N -1.035 119.137 120.200 -0.047 0.000 2.110 150 E HA -0.114 3.832 4.350 -0.675 0.000 0.193 150 E C 2.035 178.617 176.600 -0.030 0.000 0.988 150 E CA 1.528 57.906 56.400 -0.037 0.000 0.804 150 E CB -0.203 29.504 29.700 0.011 0.000 0.745 150 E HN 0.638 nan 8.360 nan 0.000 0.458 151 T N 0.770 115.308 114.554 -0.026 0.000 2.821 151 T HA -0.109 3.836 4.350 -0.675 0.000 0.267 151 T C 1.690 176.372 174.700 -0.030 0.000 1.046 151 T CA 1.014 63.099 62.100 -0.024 0.000 1.139 151 T CB -0.051 68.805 68.868 -0.020 0.000 0.871 151 T HN 0.044 nan 8.240 nan 0.000 0.454 152 K N 0.428 120.812 120.400 -0.027 0.000 2.097 152 K HA 0.021 3.936 4.320 -0.675 0.000 0.205 152 K C 2.109 178.689 176.600 -0.033 0.000 1.050 152 K CA 0.648 56.921 56.287 -0.023 0.000 0.938 152 K CB -0.280 32.212 32.500 -0.013 0.000 0.718 152 K HN 0.123 nan 8.250 nan 0.000 0.442 153 L N 0.990 122.186 121.223 -0.045 0.000 1.994 153 L HA -0.134 3.801 4.340 -0.675 0.000 0.208 153 L C 2.124 178.918 176.870 -0.127 0.000 1.071 153 L CA 2.024 56.819 54.840 -0.075 0.000 0.745 153 L CB -0.898 41.113 42.059 -0.081 0.000 0.892 153 L HN 0.126 nan 8.230 nan 0.000 0.431 154 A N -0.553 122.208 122.820 -0.097 0.000 1.873 154 A HA -0.292 3.623 4.320 -0.675 0.000 0.218 154 A C 2.168 179.696 177.584 -0.093 0.000 1.193 154 A CA 2.137 54.115 52.037 -0.099 0.000 0.629 154 A CB -0.884 18.083 19.000 -0.055 0.000 0.826 154 A HN 0.647 nan 8.150 nan 0.000 0.447 155 E N -0.551 119.613 120.200 -0.061 0.000 2.160 155 E HA -0.124 3.822 4.350 -0.675 0.000 0.195 155 E C 2.050 178.621 176.600 -0.047 0.000 0.991 155 E CA 0.982 57.357 56.400 -0.043 0.000 0.810 155 E CB -0.262 29.423 29.700 -0.025 0.000 0.742 155 E HN 0.641 nan 8.360 nan 0.000 0.466 156 A N 0.935 123.716 122.820 -0.065 0.000 2.206 156 A HA -0.055 3.860 4.320 -0.675 0.000 0.211 156 A C 1.077 178.579 177.584 -0.136 0.000 1.158 156 A CA 0.296 52.306 52.037 -0.046 0.000 0.761 156 A CB 0.072 19.073 19.000 0.002 0.000 0.801 156 A HN 0.070 nan 8.150 nan 0.000 0.473 157 Q N 0.000 119.650 119.800 -0.249 0.000 2.315 157 Q HA 0.000 3.935 4.340 -0.675 0.000 0.214 157 Q CA 0.000 55.588 55.803 -0.359 0.000 1.022 157 Q CB 0.000 28.536 28.738 -0.337 0.000 1.108 157 Q HN 0.000 nan 8.270 nan 0.000 0.481