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 3bcq_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLSDKDKDSI KAFWAKISPK AEDIGADALA RMLTVYPQTK TYFSHWKDLS DATA SEQUENCE PGSAPVKKHG KTVMGSVAEA VSKIDDLTNG LLTLSELHAF QLRVDPANFK DATA SEQUENCE ILSHNLLVVL AQQFPNDFTP EVHVSMDKFL SLLSWSLSEK YR 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.575 174.600 -0.041 0.000 1.055 1 S CA 0.000 58.143 58.200 -0.095 0.000 1.107 1 S CB 0.000 63.122 63.200 -0.130 0.000 0.593 2 L N 3.568 124.784 121.223 -0.012 0.000 2.455 2 L HA 0.379 4.708 4.340 -0.019 0.000 0.272 2 L C 0.585 177.457 176.870 0.002 0.000 1.174 2 L CA 0.006 54.857 54.840 0.018 0.000 0.869 2 L CB 0.733 42.828 42.059 0.059 0.000 1.130 2 L HN 0.422 nan 8.230 nan 0.000 0.474 3 S N 0.129 115.829 115.700 -0.000 0.000 2.718 3 S HA 0.298 4.757 4.470 -0.019 0.000 0.300 3 S C 0.423 175.019 174.600 -0.006 0.000 1.117 3 S CA -0.792 57.404 58.200 -0.008 0.000 1.002 3 S CB 1.644 64.835 63.200 -0.014 0.000 1.092 3 S HN 0.646 nan 8.310 nan 0.000 0.542 4 D N 0.580 120.975 120.400 -0.009 0.000 2.182 4 D HA -0.084 4.545 4.640 -0.019 0.000 0.201 4 D C 1.648 177.942 176.300 -0.011 0.000 0.986 4 D CA 1.010 55.004 54.000 -0.009 0.000 0.847 4 D CB 0.018 40.812 40.800 -0.009 0.000 0.942 4 D HN 0.520 nan 8.370 nan 0.000 0.467 5 K N 0.541 120.933 120.400 -0.013 0.000 2.211 5 K HA -0.133 4.176 4.320 -0.019 0.000 0.203 5 K C 0.827 177.418 176.600 -0.015 0.000 1.050 5 K CA 0.929 57.206 56.287 -0.016 0.000 0.945 5 K CB 0.167 32.655 32.500 -0.020 0.000 0.732 5 K HN 0.135 nan 8.250 nan 0.000 0.451 6 D N 0.795 121.190 120.400 -0.009 0.000 2.120 6 D HA -0.092 4.536 4.640 -0.019 0.000 0.202 6 D C 1.773 178.065 176.300 -0.013 0.000 0.972 6 D CA 0.922 54.922 54.000 0.000 0.000 0.837 6 D CB 0.064 40.878 40.800 0.023 0.000 0.989 6 D HN 0.191 nan 8.370 nan 0.000 0.469 7 K N 0.792 121.181 120.400 -0.018 0.000 2.034 7 K HA -0.192 4.117 4.320 -0.019 0.000 0.214 7 K C 1.632 178.211 176.600 -0.036 0.000 1.051 7 K CA 1.848 58.111 56.287 -0.039 0.000 0.931 7 K CB -0.248 32.237 32.500 -0.026 0.000 0.715 7 K HN 0.169 nan 8.250 nan 0.000 0.446 8 D N 0.215 120.603 120.400 -0.019 0.000 2.144 8 D HA -0.142 4.487 4.640 -0.019 0.000 0.200 8 D C 1.905 178.205 176.300 -0.000 0.000 0.978 8 D CA 1.278 55.272 54.000 -0.010 0.000 0.833 8 D CB -0.375 40.420 40.800 -0.008 0.000 0.961 8 D HN 0.113 nan 8.370 nan 0.000 0.470 9 S N -0.210 115.486 115.700 -0.008 0.000 2.388 9 S HA -0.058 4.401 4.470 -0.019 0.000 0.223 9 S C 1.909 176.528 174.600 0.032 0.000 1.034 9 S CA 0.528 58.722 58.200 -0.010 0.000 0.963 9 S CB -0.288 62.890 63.200 -0.036 0.000 0.827 9 S HN 0.308 nan 8.310 nan 0.000 0.481 10 I N 0.749 121.332 120.570 0.023 0.000 2.286 10 I HA 0.123 4.282 4.170 -0.019 0.000 0.245 10 I C 2.067 178.222 176.117 0.064 0.000 1.104 10 I CA 1.580 62.915 61.300 0.058 0.000 1.397 10 I CB -0.599 37.330 38.000 -0.118 0.000 1.072 10 I HN 0.084 nan 8.210 nan 0.000 0.417 11 K N 1.058 121.450 120.400 -0.014 0.000 2.113 11 K HA -0.143 4.165 4.320 -0.019 0.000 0.208 11 K C 2.146 178.813 176.600 0.112 0.000 1.047 11 K CA 1.769 58.075 56.287 0.033 0.000 0.928 11 K CB -0.441 32.056 32.500 -0.004 0.000 0.716 11 K HN 0.597 nan 8.250 nan 0.000 0.446 12 A N -0.052 122.831 122.820 0.105 0.000 2.067 12 A HA -0.057 4.251 4.320 -0.019 0.000 0.217 12 A C 1.856 179.541 177.584 0.168 0.000 1.156 12 A CA 0.643 52.741 52.037 0.102 0.000 0.683 12 A CB -0.451 18.589 19.000 0.066 0.000 0.808 12 A HN 0.395 nan 8.150 nan 0.000 0.455 13 F N -1.479 118.472 119.950 0.003 0.000 2.219 13 F HA -0.076 4.440 4.527 -0.019 0.000 0.294 13 F C 2.190 177.962 175.800 -0.048 0.000 1.086 13 F CA 0.601 58.587 58.000 -0.023 0.000 1.330 13 F CB -0.141 38.874 39.000 0.026 0.000 1.047 13 F HN 0.516 nan 8.300 nan 0.000 0.495 14 W N 1.607 122.805 121.300 -0.171 0.000 2.338 14 W HA -0.279 4.371 4.660 -0.017 0.000 0.304 14 W C 2.254 178.642 176.519 -0.218 0.000 1.212 14 W CA 1.867 59.043 57.345 -0.282 0.000 1.264 14 W CB -0.452 28.886 29.460 -0.203 0.000 1.142 14 W HN 0.145 nan 8.180 nan 0.000 0.512 15 A N 0.708 123.472 122.820 -0.094 0.000 1.933 15 A HA -0.242 4.067 4.320 -0.019 0.000 0.218 15 A C 1.893 179.333 177.584 -0.240 0.000 1.175 15 A CA 2.152 54.098 52.037 -0.152 0.000 0.628 15 A CB -0.755 18.229 19.000 -0.026 0.000 0.814 15 A HN 0.331 nan 8.150 nan 0.000 0.444 16 K N -0.378 119.888 120.400 -0.224 0.000 2.057 16 K HA 0.031 4.339 4.320 -0.019 0.000 0.206 16 K C 0.977 177.298 176.600 -0.466 0.000 1.050 16 K CA 1.220 57.358 56.287 -0.248 0.000 0.935 16 K CB -0.328 32.082 32.500 -0.151 0.000 0.715 16 K HN 0.804 nan 8.250 nan 0.000 0.439 17 I N -3.537 116.556 120.570 -0.796 0.000 2.676 17 I HA 0.305 4.464 4.170 -0.019 0.000 0.309 17 I C 0.771 176.388 176.117 -0.833 0.000 0.990 17 I CA -0.265 60.398 61.300 -1.061 0.000 1.168 17 I CB 2.055 39.206 38.000 -1.415 0.000 1.343 17 I HN 0.132 nan 8.210 nan 0.000 0.482 18 S N 2.177 117.523 115.700 -0.590 0.000 1.291 18 S HA -0.094 4.365 4.470 -0.019 0.000 0.252 18 S C -1.300 173.059 174.600 -0.402 0.000 0.669 18 S CA 0.490 58.235 58.200 -0.759 0.000 1.038 18 S CB -2.379 60.037 63.200 -1.307 0.000 1.076 18 S HN 0.780 nan 8.310 nan 0.000 0.489 19 P HA -0.078 nan 4.420 nan 0.000 0.218 19 P C 0.720 177.962 177.300 -0.097 0.000 1.150 19 P CA 1.596 64.619 63.100 -0.128 0.000 0.841 19 P CB -0.349 31.309 31.700 -0.070 0.000 0.784 20 K N -1.381 118.959 120.400 -0.100 0.000 2.399 20 K HA 0.341 4.650 4.320 -0.019 0.000 0.204 20 K C 1.778 178.339 176.600 -0.066 0.000 1.023 20 K CA 0.096 56.365 56.287 -0.029 0.000 1.127 20 K CB 0.080 32.650 32.500 0.115 0.000 0.856 20 K HN -0.067 nan 8.250 nan 0.000 0.514 21 A N 1.738 124.467 122.820 -0.152 0.000 1.986 21 A HA -0.239 4.070 4.320 -0.019 0.000 0.220 21 A C 1.754 179.335 177.584 -0.006 0.000 1.171 21 A CA 1.603 53.577 52.037 -0.104 0.000 0.640 21 A CB -0.139 18.810 19.000 -0.085 0.000 0.811 21 A HN 0.295 nan 8.150 nan 0.000 0.451 22 E N -0.217 119.976 120.200 -0.012 0.000 2.086 22 E HA -0.119 4.220 4.350 -0.019 0.000 0.190 22 E C 1.261 177.857 176.600 -0.006 0.000 0.975 22 E CA 0.792 57.191 56.400 -0.001 0.000 0.813 22 E CB -0.387 29.307 29.700 -0.009 0.000 0.768 22 E HN 0.559 nan 8.360 nan 0.000 0.457 23 D N 1.712 122.104 120.400 -0.013 0.000 2.177 23 D HA -0.207 4.421 4.640 -0.019 0.000 0.189 23 D C 2.160 178.457 176.300 -0.005 0.000 1.002 23 D CA 1.241 55.231 54.000 -0.015 0.000 0.845 23 D CB -0.516 40.271 40.800 -0.022 0.000 0.960 23 D HN 0.168 nan 8.370 nan 0.000 0.447 24 I N 1.041 121.616 120.570 0.009 0.000 2.151 24 I HA -0.245 3.913 4.170 -0.019 0.000 0.243 24 I C 2.650 178.782 176.117 0.026 0.000 1.080 24 I CA 1.662 62.975 61.300 0.021 0.000 1.339 24 I CB -0.653 37.367 38.000 0.034 0.000 1.039 24 I HN 0.045 nan 8.210 nan 0.000 0.409 25 G N 0.289 109.108 108.800 0.031 0.000 2.421 25 G HA2 -0.209 3.740 3.960 -0.019 0.000 0.216 25 G HA3 -0.209 3.740 3.960 -0.019 0.000 0.216 25 G C 1.853 176.766 174.900 0.022 0.000 1.171 25 G CA 0.834 45.954 45.100 0.033 0.000 0.775 25 G HN 0.510 nan 8.290 nan 0.000 0.543 26 A N 0.383 123.208 122.820 0.008 0.000 1.930 26 A HA -0.019 4.290 4.320 -0.019 0.000 0.217 26 A C 2.091 179.679 177.584 0.006 0.000 1.175 26 A CA 1.872 53.911 52.037 0.003 0.000 0.627 26 A CB -0.392 18.601 19.000 -0.012 0.000 0.815 26 A HN 0.330 nan 8.150 nan 0.000 0.443 27 D N -0.186 120.215 120.400 0.001 0.000 2.117 27 D HA -0.043 4.586 4.640 -0.019 0.000 0.198 27 D C 2.258 178.564 176.300 0.011 0.000 0.982 27 D CA 1.300 55.299 54.000 -0.002 0.000 0.828 27 D CB 0.006 40.795 40.800 -0.018 0.000 0.967 27 D HN 0.389 nan 8.370 nan 0.000 0.464 28 A N 0.987 123.818 122.820 0.018 0.000 1.873 28 A HA -0.139 4.170 4.320 -0.019 0.000 0.215 28 A C 2.153 179.767 177.584 0.050 0.000 1.186 28 A CA 0.838 52.893 52.037 0.030 0.000 0.616 28 A CB -0.674 18.345 19.000 0.031 0.000 0.823 28 A HN 0.257 nan 8.150 nan 0.000 0.442 29 L N -0.210 121.041 121.223 0.047 0.000 2.017 29 L HA -0.030 4.299 4.340 -0.019 0.000 0.208 29 L C 2.604 179.493 176.870 0.031 0.000 1.073 29 L CA 2.302 57.169 54.840 0.044 0.000 0.745 29 L CB -0.704 41.390 42.059 0.057 0.000 0.894 29 L HN 0.316 nan 8.230 nan 0.000 0.432 30 A N -0.593 122.246 122.820 0.032 0.000 1.969 30 A HA -0.164 4.144 4.320 -0.019 0.000 0.218 30 A C 2.385 179.997 177.584 0.047 0.000 1.169 30 A CA 1.463 53.519 52.037 0.032 0.000 0.635 30 A CB -0.498 18.515 19.000 0.022 0.000 0.810 30 A HN 0.495 nan 8.150 nan 0.000 0.445 31 R N -1.209 119.325 120.500 0.056 0.000 2.081 31 R HA -0.087 4.242 4.340 -0.019 0.000 0.235 31 R C 2.316 178.715 176.300 0.164 0.000 1.131 31 R CA 1.670 57.820 56.100 0.083 0.000 0.960 31 R CB -0.381 29.963 30.300 0.073 0.000 0.856 31 R HN 0.641 nan 8.270 nan 0.000 0.436 32 M N 0.655 120.368 119.600 0.190 0.000 2.117 32 M HA -0.178 4.291 4.480 -0.019 0.000 0.262 32 M C 1.860 178.321 176.300 0.270 0.000 1.065 32 M CA 1.724 57.203 55.300 0.299 0.000 1.114 32 M CB 0.013 32.708 32.600 0.158 0.000 1.361 32 M HN 0.166 nan 8.290 nan 0.000 0.408 33 L N -0.767 120.538 121.223 0.136 0.000 2.093 33 L HA -0.165 4.164 4.340 -0.019 0.000 0.208 33 L C 2.176 179.103 176.870 0.096 0.000 1.085 33 L CA 1.611 56.513 54.840 0.104 0.000 0.755 33 L CB -0.899 41.182 42.059 0.037 0.000 0.904 33 L HN 0.389 nan 8.230 nan 0.000 0.435 34 T N -2.358 112.238 114.554 0.070 0.000 3.031 34 T HA 0.018 4.357 4.350 -0.019 0.000 0.254 34 T C 1.876 176.569 174.700 -0.011 0.000 1.060 34 T CA 0.389 62.507 62.100 0.031 0.000 1.135 34 T CB -0.030 68.847 68.868 0.014 0.000 0.896 34 T HN 0.023 nan 8.240 nan 0.000 0.472 35 V N -0.148 119.744 119.914 -0.036 0.000 2.488 35 V HA 0.027 4.136 4.120 -0.019 0.000 0.246 35 V C 0.346 176.153 176.094 -0.478 0.000 1.046 35 V CA 0.898 63.032 62.300 -0.277 0.000 1.053 35 V CB -0.623 30.989 31.823 -0.352 0.000 0.679 35 V HN 0.550 nan 8.190 nan 0.000 0.458 36 Y N 0.791 121.128 120.300 0.062 0.000 2.863 36 Y HA 0.386 4.926 4.550 -0.017 0.000 0.348 36 Y C -1.781 174.159 175.900 0.066 0.000 1.028 36 Y CA -2.261 55.878 58.100 0.064 0.000 1.213 36 Y CB 0.820 39.326 38.460 0.076 0.000 1.120 36 Y HN 0.119 nan 8.280 nan 0.000 0.598 37 P HA -0.105 nan 4.420 nan 0.000 0.237 37 P C 0.254 177.621 177.300 0.112 0.000 1.178 37 P CA 0.862 64.025 63.100 0.104 0.000 0.766 37 P CB 0.467 32.198 31.700 0.051 0.000 0.876 38 Q N 0.153 120.031 119.800 0.130 0.000 2.364 38 Q HA -0.068 4.261 4.340 -0.019 0.000 0.207 38 Q C 1.946 178.046 176.000 0.166 0.000 0.970 38 Q CA 1.837 57.706 55.803 0.111 0.000 0.888 38 Q CB -1.573 27.230 28.738 0.109 0.000 0.951 38 Q HN 0.346 nan 8.270 nan 0.000 0.469 39 T N -2.196 112.497 114.554 0.231 0.000 3.088 39 T HA 0.070 4.408 4.350 -0.019 0.000 0.259 39 T C 1.475 176.418 174.700 0.405 0.000 1.122 39 T CA 0.236 62.544 62.100 0.347 0.000 1.095 39 T CB 0.040 69.089 68.868 0.301 0.000 0.930 39 T HN 0.144 nan 8.240 nan 0.000 0.508 40 K N 0.756 121.301 120.400 0.242 0.000 2.209 40 K HA -0.076 4.233 4.320 -0.019 0.000 0.204 40 K C 2.518 179.183 176.600 0.108 0.000 1.048 40 K CA 1.415 57.819 56.287 0.194 0.000 0.940 40 K CB -0.427 32.134 32.500 0.101 0.000 0.729 40 K HN 0.377 nan 8.250 nan 0.000 0.451 41 T N -0.252 114.297 114.554 -0.008 0.000 2.881 41 T HA -0.148 4.191 4.350 -0.019 0.000 0.270 41 T C 1.388 175.899 174.700 -0.316 0.000 1.068 41 T CA 1.178 63.163 62.100 -0.191 0.000 1.131 41 T CB -0.143 68.535 68.868 -0.317 0.000 0.871 41 T HN 0.223 nan 8.240 nan 0.000 0.479 42 Y N -0.535 119.634 120.300 -0.218 0.000 2.457 42 Y HA 0.257 4.790 4.550 -0.028 0.000 0.292 42 Y C 1.134 176.562 175.900 -0.787 0.000 1.125 42 Y CA 0.351 58.140 58.100 -0.519 0.000 1.254 42 Y CB 0.021 37.997 38.460 -0.806 0.000 1.012 42 Y HN 0.311 nan 8.280 nan 0.000 0.555 43 F N -1.913 117.829 119.950 -0.345 0.000 2.698 43 F HA 0.171 4.694 4.527 -0.007 0.000 0.304 43 F C 1.789 177.119 175.800 -0.783 0.000 1.108 43 F CA -0.127 57.288 58.000 -0.976 0.000 1.263 43 F CB -0.178 38.027 39.000 -1.325 0.000 1.013 43 F HN -0.111 nan 8.300 nan 0.000 0.532 44 S N -0.974 114.595 115.700 -0.217 0.000 2.507 44 S HA -0.232 4.226 4.470 -0.019 0.000 0.235 44 S C 1.563 176.148 174.600 -0.025 0.000 0.988 44 S CA 1.327 59.478 58.200 -0.081 0.000 0.944 44 S CB -1.179 62.004 63.200 -0.030 0.000 0.762 44 S HN 0.701 nan 8.310 nan 0.000 0.526 45 H N -1.704 117.347 119.070 -0.032 0.000 2.524 45 H HA 0.208 4.756 4.556 -0.015 0.000 0.282 45 H C 0.475 175.930 175.328 0.212 0.000 1.016 45 H CA 0.105 56.183 56.048 0.050 0.000 1.270 45 H CB -0.374 29.399 29.762 0.018 0.000 1.394 45 H HN 0.366 nan 8.280 nan 0.000 0.568 46 W N 2.326 123.499 121.300 -0.212 0.000 2.030 46 W HA 0.195 4.845 4.660 -0.016 0.000 0.360 46 W C 1.226 177.733 176.519 -0.020 0.000 1.370 46 W CA -1.158 56.136 57.345 -0.085 0.000 1.433 46 W CB 0.675 30.072 29.460 -0.105 0.000 1.204 46 W HN 0.109 nan 8.180 nan 0.000 0.649 47 K N 0.230 120.778 120.400 0.247 0.000 2.243 47 K HA -0.029 4.280 4.320 -0.019 0.000 0.201 47 K C -0.442 176.216 176.600 0.097 0.000 1.051 47 K CA 0.696 57.061 56.287 0.130 0.000 0.970 47 K CB 0.184 32.727 32.500 0.073 0.000 0.755 47 K HN 0.322 nan 8.250 nan 0.000 0.465 48 D N -0.496 119.965 120.400 0.101 0.000 2.629 48 D HA -0.034 4.595 4.640 -0.019 0.000 0.099 48 D C -0.292 176.095 176.300 0.146 0.000 0.905 48 D CA 0.036 54.093 54.000 0.094 0.000 0.922 48 D CB -1.114 39.708 40.800 0.037 0.000 0.720 48 D HN -0.055 nan 8.370 nan 0.000 0.444 49 L N 0.122 121.426 121.223 0.135 0.000 2.529 49 L HA 0.190 4.519 4.340 -0.019 0.000 0.223 49 L C 1.263 178.183 176.870 0.084 0.000 1.113 49 L CA 0.678 55.603 54.840 0.143 0.000 0.861 49 L CB -0.123 42.002 42.059 0.110 0.000 1.012 49 L HN 0.302 nan 8.230 nan 0.000 0.461 50 S N -0.715 115.018 115.700 0.056 0.000 2.603 50 S HA 0.394 4.853 4.470 -0.019 0.000 0.268 50 S C -2.505 172.109 174.600 0.023 0.000 1.317 50 S CA -1.331 56.889 58.200 0.034 0.000 1.012 50 S CB 0.112 63.326 63.200 0.024 0.000 0.926 50 S HN -0.059 nan 8.310 nan 0.000 0.539 51 P HA 0.206 nan 4.420 nan 0.000 0.260 51 P C 1.096 178.395 177.300 -0.002 0.000 1.185 51 P CA 1.468 64.573 63.100 0.008 0.000 0.763 51 P CB -0.091 31.613 31.700 0.006 0.000 0.776 52 G N 2.224 111.018 108.800 -0.009 0.000 2.217 52 G HA2 -0.262 3.687 3.960 -0.019 0.000 0.246 52 G HA3 -0.262 3.687 3.960 -0.019 0.000 0.246 52 G C 0.469 175.353 174.900 -0.026 0.000 0.990 52 G CA 0.254 45.344 45.100 -0.018 0.000 0.627 52 G HN 0.796 nan 8.290 nan 0.000 0.522 53 S N 0.485 116.171 115.700 -0.024 0.000 2.589 53 S HA 0.663 5.122 4.470 -0.019 0.000 0.265 53 S C 1.837 176.395 174.600 -0.070 0.000 1.342 53 S CA 0.609 58.788 58.200 -0.036 0.000 1.005 53 S CB 1.545 64.733 63.200 -0.019 0.000 0.909 53 S HN 1.774 nan 8.310 nan 0.000 0.555 54 A N 1.950 124.720 122.820 -0.084 0.000 1.877 54 A HA 0.067 4.376 4.320 -0.019 0.000 0.216 54 A C -0.244 177.217 177.584 -0.204 0.000 1.186 54 A CA 1.490 53.458 52.037 -0.115 0.000 0.620 54 A CB -2.210 16.732 19.000 -0.096 0.000 0.822 54 A HN 0.748 nan 8.150 nan 0.000 0.443 55 P HA -0.102 nan 4.420 nan 0.000 0.216 55 P C 1.578 178.454 177.300 -0.706 0.000 1.150 55 P CA 1.381 64.075 63.100 -0.676 0.000 0.837 55 P CB -0.165 31.086 31.700 -0.748 0.000 0.786 56 V N 0.141 119.859 119.914 -0.328 0.000 2.323 56 V HA -0.209 3.900 4.120 -0.019 0.000 0.244 56 V C 2.293 178.331 176.094 -0.094 0.000 1.041 56 V CA 1.754 63.979 62.300 -0.125 0.000 1.025 56 V CB -1.098 30.720 31.823 -0.010 0.000 0.656 56 V HN 0.102 nan 8.190 nan 0.000 0.451 57 K N 0.081 120.422 120.400 -0.098 0.000 2.063 57 K HA -0.214 4.095 4.320 -0.019 0.000 0.208 57 K C 2.373 178.930 176.600 -0.071 0.000 1.048 57 K CA 1.435 57.681 56.287 -0.068 0.000 0.928 57 K CB -0.221 32.242 32.500 -0.062 0.000 0.713 57 K HN 0.232 nan 8.250 nan 0.000 0.442 58 K N 0.332 120.664 120.400 -0.114 0.000 2.031 58 K HA -0.169 4.140 4.320 -0.019 0.000 0.205 58 K C 2.087 178.664 176.600 -0.038 0.000 1.049 58 K CA 1.577 57.811 56.287 -0.088 0.000 0.939 58 K CB -0.139 32.283 32.500 -0.129 0.000 0.717 58 K HN 0.195 nan 8.250 nan 0.000 0.438 59 H N -0.339 118.639 119.070 -0.153 0.000 2.428 59 H HA 0.016 4.560 4.556 -0.020 0.000 0.296 59 H C 1.800 177.185 175.328 0.094 0.000 1.062 59 H CA 1.774 57.847 56.048 0.043 0.000 1.350 59 H CB -0.350 29.566 29.762 0.256 0.000 1.403 59 H HN 0.356 nan 8.280 nan 0.000 0.533 60 G N 0.732 109.527 108.800 -0.008 0.000 2.469 60 G HA2 -0.402 3.547 3.960 -0.019 0.000 0.219 60 G HA3 -0.402 3.547 3.960 -0.019 0.000 0.219 60 G C 1.694 176.570 174.900 -0.040 0.000 1.150 60 G CA 1.131 46.218 45.100 -0.023 0.000 0.763 60 G HN 0.535 nan 8.290 nan 0.000 0.561 61 K N -0.153 120.226 120.400 -0.036 0.000 2.057 61 K HA -0.084 4.225 4.320 -0.019 0.000 0.207 61 K C 2.414 179.005 176.600 -0.015 0.000 1.049 61 K CA 1.927 58.207 56.287 -0.012 0.000 0.931 61 K CB -0.591 31.904 32.500 -0.009 0.000 0.714 61 K HN 0.239 nan 8.250 nan 0.000 0.440 62 T N 1.203 115.721 114.554 -0.061 0.000 2.643 62 T HA -0.138 4.201 4.350 -0.019 0.000 0.264 62 T C 1.949 176.610 174.700 -0.064 0.000 1.045 62 T CA 1.830 63.895 62.100 -0.059 0.000 1.155 62 T CB -0.415 68.397 68.868 -0.094 0.000 0.863 62 T HN 0.082 nan 8.240 nan 0.000 0.420 63 V N 1.974 121.790 119.914 -0.163 0.000 2.236 63 V HA -0.286 3.822 4.120 -0.019 0.000 0.255 63 V C 2.587 178.694 176.094 0.022 0.000 1.068 63 V CA 1.910 64.179 62.300 -0.051 0.000 1.044 63 V CB -0.651 31.160 31.823 -0.020 0.000 0.653 63 V HN 0.453 nan 8.190 nan 0.000 0.448 64 M N 0.168 119.799 119.600 0.051 0.000 2.394 64 M HA 0.010 4.479 4.480 -0.019 0.000 0.264 64 M C 2.223 178.625 176.300 0.170 0.000 1.073 64 M CA 1.630 57.016 55.300 0.143 0.000 1.111 64 M CB -1.753 30.952 32.600 0.174 0.000 1.401 64 M HN 0.494 nan 8.290 nan 0.000 0.448 65 G N 0.087 108.949 108.800 0.103 0.000 2.402 65 G HA2 -0.182 3.767 3.960 -0.019 0.000 0.216 65 G HA3 -0.182 3.767 3.960 -0.019 0.000 0.216 65 G C 1.671 176.602 174.900 0.052 0.000 1.162 65 G CA 1.261 46.418 45.100 0.096 0.000 0.777 65 G HN 0.573 nan 8.290 nan 0.000 0.539 66 S N -0.085 115.634 115.700 0.032 0.000 2.489 66 S HA 0.040 4.498 4.470 -0.019 0.000 0.228 66 S C 2.191 176.769 174.600 -0.036 0.000 0.995 66 S CA 1.021 59.225 58.200 0.007 0.000 0.934 66 S CB 0.068 63.283 63.200 0.026 0.000 0.771 66 S HN 0.058 nan 8.310 nan 0.000 0.522 67 V N 1.975 121.863 119.914 -0.044 0.000 2.515 67 V HA -0.023 4.086 4.120 -0.019 0.000 0.250 67 V C 3.078 178.960 176.094 -0.354 0.000 1.058 67 V CA 1.443 63.682 62.300 -0.101 0.000 1.064 67 V CB -1.323 30.487 31.823 -0.022 0.000 0.675 67 V HN 0.673 nan 8.190 nan 0.000 0.461 68 A N -0.101 122.498 122.820 -0.369 0.000 1.855 68 A HA -0.168 4.141 4.320 -0.019 0.000 0.215 68 A C 2.179 179.589 177.584 -0.291 0.000 1.191 68 A CA 1.560 53.302 52.037 -0.491 0.000 0.613 68 A CB -0.416 18.657 19.000 0.121 0.000 0.829 68 A HN 0.495 nan 8.150 nan 0.000 0.442 69 E N 0.277 120.406 120.200 -0.117 0.000 2.021 69 E HA -0.210 4.129 4.350 -0.019 0.000 0.200 69 E C 2.374 178.920 176.600 -0.089 0.000 1.015 69 E CA 1.437 57.795 56.400 -0.069 0.000 0.824 69 E CB -1.246 28.441 29.700 -0.022 0.000 0.762 69 E HN 0.531 nan 8.360 nan 0.000 0.454 70 A N 1.301 124.082 122.820 -0.065 0.000 1.929 70 A HA -0.259 4.050 4.320 -0.019 0.000 0.221 70 A C 2.686 180.277 177.584 0.010 0.000 1.211 70 A CA 2.446 54.486 52.037 0.005 0.000 0.657 70 A CB -1.092 17.932 19.000 0.041 0.000 0.827 70 A HN 0.163 nan 8.150 nan 0.000 0.462 71 V N 0.244 120.050 119.914 -0.180 0.000 2.469 71 V HA -0.246 3.863 4.120 -0.019 0.000 0.251 71 V C 2.685 178.628 176.094 -0.252 0.000 1.064 71 V CA 2.344 64.401 62.300 -0.405 0.000 1.066 71 V CB -0.723 30.587 31.823 -0.855 0.000 0.667 71 V HN 0.659 nan 8.190 nan 0.000 0.461 72 S N -0.315 115.275 115.700 -0.185 0.000 2.436 72 S HA -0.048 4.411 4.470 -0.019 0.000 0.228 72 S C 1.263 175.830 174.600 -0.055 0.000 1.014 72 S CA 0.711 58.855 58.200 -0.094 0.000 0.950 72 S CB -0.146 63.019 63.200 -0.058 0.000 0.784 72 S HN 0.659 nan 8.310 nan 0.000 0.504 73 K N 0.951 121.325 120.400 -0.044 0.000 2.965 73 K HA 0.399 4.708 4.320 -0.019 0.000 0.216 73 K C 0.686 177.290 176.600 0.006 0.000 1.164 73 K CA -0.136 56.143 56.287 -0.013 0.000 1.153 73 K CB 0.021 32.518 32.500 -0.005 0.000 1.045 73 K HN 0.233 nan 8.250 nan 0.000 0.460 74 I N 0.915 121.480 120.570 -0.008 0.000 2.614 74 I HA -0.230 3.929 4.170 -0.019 0.000 0.258 74 I C 0.455 176.594 176.117 0.037 0.000 1.189 74 I CA 1.623 62.938 61.300 0.025 0.000 1.462 74 I CB 0.322 38.288 38.000 -0.058 0.000 1.092 74 I HN 0.221 nan 8.210 nan 0.000 0.442 75 D N -0.245 120.164 120.400 0.015 0.000 2.305 75 D HA -0.047 4.582 4.640 -0.019 0.000 0.206 75 D C 0.590 176.903 176.300 0.023 0.000 0.974 75 D CA 0.696 54.706 54.000 0.016 0.000 0.871 75 D CB 0.095 40.898 40.800 0.006 0.000 0.947 75 D HN 0.174 nan 8.370 nan 0.000 0.516 76 D N 0.251 120.665 120.400 0.023 0.000 2.749 76 D HA 0.161 4.790 4.640 -0.019 0.000 0.338 76 D C 1.112 177.429 176.300 0.029 0.000 1.236 76 D CA -0.082 53.933 54.000 0.026 0.000 0.845 76 D CB 0.485 41.297 40.800 0.019 0.000 1.080 76 D HN 0.075 nan 8.370 nan 0.000 0.497 77 L N -0.189 121.059 121.223 0.042 0.000 2.083 77 L HA -0.137 4.192 4.340 -0.019 0.000 0.209 77 L C 2.513 179.398 176.870 0.025 0.000 1.083 77 L CA 1.049 55.912 54.840 0.038 0.000 0.752 77 L CB -0.336 41.754 42.059 0.052 0.000 0.899 77 L HN 0.190 nan 8.230 nan 0.000 0.433 78 T N -0.322 114.255 114.554 0.040 0.000 2.803 78 T HA -0.210 4.129 4.350 -0.019 0.000 0.269 78 T C 1.582 176.294 174.700 0.021 0.000 1.052 78 T CA 1.989 64.113 62.100 0.040 0.000 1.136 78 T CB -0.344 68.565 68.868 0.067 0.000 0.864 78 T HN 0.628 nan 8.240 nan 0.000 0.467 79 N N -0.512 118.200 118.700 0.020 0.000 2.182 79 N HA 0.026 4.755 4.740 -0.019 0.000 0.186 79 N C 2.368 177.884 175.510 0.009 0.000 1.036 79 N CA 0.959 54.017 53.050 0.015 0.000 0.850 79 N CB -0.754 37.742 38.487 0.016 0.000 1.010 79 N HN 0.296 nan 8.380 nan 0.000 0.432 80 G N 0.751 109.556 108.800 0.008 0.000 2.605 80 G HA2 -0.174 3.775 3.960 -0.019 0.000 0.222 80 G HA3 -0.174 3.775 3.960 -0.019 0.000 0.222 80 G C 1.279 176.177 174.900 -0.004 0.000 1.092 80 G CA 0.796 45.898 45.100 0.003 0.000 0.730 80 G HN 0.385 nan 8.290 nan 0.000 0.588 81 L N -0.332 120.884 121.223 -0.012 0.000 3.086 81 L HA 0.343 4.672 4.340 -0.019 0.000 0.274 81 L C 2.092 178.949 176.870 -0.021 0.000 1.184 81 L CA -0.106 54.715 54.840 -0.030 0.000 1.002 81 L CB 0.399 42.416 42.059 -0.070 0.000 1.383 81 L HN 0.278 nan 8.230 nan 0.000 0.582 82 L N -1.530 119.690 121.223 -0.005 0.000 2.313 82 L HA -0.010 4.318 4.340 -0.019 0.000 0.214 82 L C 2.366 179.250 176.870 0.024 0.000 1.119 82 L CA 1.721 56.561 54.840 0.001 0.000 0.809 82 L CB -0.428 41.635 42.059 0.006 0.000 0.933 82 L HN 0.248 nan 8.230 nan 0.000 0.449 83 T N -1.204 113.370 114.554 0.033 0.000 2.851 83 T HA -0.068 4.271 4.350 -0.019 0.000 0.262 83 T C 1.922 176.668 174.700 0.075 0.000 1.043 83 T CA 1.210 63.340 62.100 0.050 0.000 1.140 83 T CB -0.544 68.350 68.868 0.043 0.000 0.872 83 T HN 0.422 nan 8.240 nan 0.000 0.446 84 L N 1.162 122.436 121.223 0.085 0.000 2.083 84 L HA -0.064 4.265 4.340 -0.019 0.000 0.209 84 L C 3.197 180.202 176.870 0.226 0.000 1.083 84 L CA 1.463 56.407 54.840 0.173 0.000 0.752 84 L CB -0.718 41.418 42.059 0.128 0.000 0.899 84 L HN 0.397 nan 8.230 nan 0.000 0.433 85 S N -0.498 115.247 115.700 0.076 0.000 2.359 85 S HA -0.202 4.257 4.470 -0.019 0.000 0.224 85 S C 1.915 176.502 174.600 -0.022 0.000 1.035 85 S CA 1.313 59.534 58.200 0.036 0.000 1.018 85 S CB -0.100 63.084 63.200 -0.027 0.000 0.876 85 S HN 0.363 nan 8.310 nan 0.000 0.448 86 E N 0.821 121.036 120.200 0.025 0.000 2.070 86 E HA -0.163 4.175 4.350 -0.019 0.000 0.197 86 E C 2.115 178.757 176.600 0.069 0.000 1.004 86 E CA 1.175 57.638 56.400 0.105 0.000 0.805 86 E CB -0.735 29.077 29.700 0.187 0.000 0.744 86 E HN 0.491 nan 8.360 nan 0.000 0.451 87 L N 0.829 122.087 121.223 0.058 0.000 2.012 87 L HA -0.190 4.139 4.340 -0.019 0.000 0.210 87 L C 2.107 178.921 176.870 -0.095 0.000 1.073 87 L CA 2.011 56.846 54.840 -0.008 0.000 0.748 87 L CB -0.687 41.356 42.059 -0.027 0.000 0.891 87 L HN 0.112 nan 8.230 nan 0.000 0.431 88 H N -0.760 118.294 119.070 -0.026 0.000 2.389 88 H HA 0.032 4.579 4.556 -0.015 0.000 0.299 88 H C 2.132 177.321 175.328 -0.230 0.000 1.081 88 H CA 1.536 57.587 56.048 0.005 0.000 1.345 88 H CB -0.330 29.583 29.762 0.251 0.000 1.393 88 H HN 0.513 nan 8.280 nan 0.000 0.520 89 A N -0.123 122.316 122.820 -0.634 0.000 1.872 89 A HA -0.049 4.260 4.320 -0.019 0.000 0.214 89 A C 1.868 178.976 177.584 -0.793 0.000 1.187 89 A CA 1.207 52.312 52.037 -1.553 0.000 0.614 89 A CB -0.578 17.034 19.000 -2.313 0.000 0.826 89 A HN 0.377 nan 8.150 nan 0.000 0.442 90 F N -1.500 118.269 119.950 -0.301 0.000 2.437 90 F HA 0.081 4.561 4.527 -0.077 0.000 0.288 90 F C 2.645 178.367 175.800 -0.129 0.000 1.085 90 F CA 0.923 58.810 58.000 -0.188 0.000 1.430 90 F CB 0.196 39.106 39.000 -0.149 0.000 1.120 90 F HN 0.267 nan 8.300 nan 0.000 0.556 91 Q N 0.631 120.466 119.800 0.059 0.000 2.304 91 Q HA 0.024 4.353 4.340 -0.019 0.000 0.204 91 Q C 1.882 177.858 176.000 -0.040 0.000 0.936 91 Q CA 0.789 56.594 55.803 0.003 0.000 0.878 91 Q CB 0.209 28.936 28.738 -0.018 0.000 0.983 91 Q HN 0.411 nan 8.270 nan 0.000 0.516 92 L N -0.375 120.800 121.223 -0.081 0.000 2.307 92 L HA 0.217 4.546 4.340 -0.019 0.000 0.211 92 L C 0.865 177.730 176.870 -0.008 0.000 1.099 92 L CA 0.078 54.871 54.840 -0.079 0.000 0.816 92 L CB 0.088 42.042 42.059 -0.174 0.000 0.952 92 L HN 0.153 nan 8.230 nan 0.000 0.455 93 R N 0.846 121.322 120.500 -0.040 0.000 3.264 93 R HA -0.148 4.181 4.340 -0.019 0.000 0.251 93 R C -0.965 175.417 176.300 0.138 0.000 0.971 93 R CA 0.093 56.198 56.100 0.009 0.000 0.658 93 R CB -1.877 28.441 30.300 0.030 0.000 1.095 93 R HN 0.093 nan 8.270 nan 0.000 0.443 94 V N 1.835 121.806 119.914 0.094 0.000 2.572 94 V HA 0.050 4.159 4.120 -0.019 0.000 0.291 94 V C 0.966 177.048 176.094 -0.020 0.000 1.039 94 V CA 0.081 62.321 62.300 -0.100 0.000 1.055 94 V CB 1.254 32.862 31.823 -0.359 0.000 0.969 94 V HN 0.377 nan 8.190 nan 0.000 0.482 95 D N 6.760 127.137 120.400 -0.038 0.000 2.434 95 D HA 0.063 4.691 4.640 -0.019 0.000 0.252 95 D C -1.528 174.567 176.300 -0.343 0.000 1.185 95 D CA -1.443 52.509 54.000 -0.080 0.000 0.886 95 D CB 1.823 42.627 40.800 0.006 0.000 1.148 95 D HN 0.246 nan 8.370 nan 0.000 0.483 96 P HA -0.183 nan 4.420 nan 0.000 0.217 96 P C 0.994 178.162 177.300 -0.221 0.000 1.148 96 P CA 1.819 64.709 63.100 -0.349 0.000 0.834 96 P CB 0.157 31.665 31.700 -0.322 0.000 0.783 97 A N -0.247 122.469 122.820 -0.173 0.000 1.986 97 A HA -0.265 4.043 4.320 -0.019 0.000 0.220 97 A C 2.091 179.587 177.584 -0.146 0.000 1.171 97 A CA 1.835 53.807 52.037 -0.108 0.000 0.640 97 A CB -1.388 17.568 19.000 -0.073 0.000 0.811 97 A HN 0.198 nan 8.150 nan 0.000 0.451 98 N N -0.805 117.735 118.700 -0.267 0.000 2.289 98 N HA -0.130 4.598 4.740 -0.019 0.000 0.184 98 N C 1.231 176.596 175.510 -0.241 0.000 1.016 98 N CA 1.274 54.158 53.050 -0.277 0.000 0.872 98 N CB -0.451 37.829 38.487 -0.346 0.000 0.973 98 N HN 0.510 nan 8.380 nan 0.000 0.433 99 F N 1.676 121.564 119.950 -0.104 0.000 2.171 99 F HA -0.108 4.400 4.527 -0.030 0.000 0.300 99 F C 2.401 178.154 175.800 -0.078 0.000 1.090 99 F CA 0.850 58.789 58.000 -0.103 0.000 1.293 99 F CB -0.591 38.329 39.000 -0.133 0.000 1.013 99 F HN -0.020 nan 8.300 nan 0.000 0.486 100 K N 1.082 121.546 120.400 0.107 0.000 2.147 100 K HA -0.128 4.180 4.320 -0.019 0.000 0.205 100 K C 1.806 178.411 176.600 0.008 0.000 1.049 100 K CA 1.439 57.758 56.287 0.052 0.000 0.936 100 K CB -0.629 31.884 32.500 0.021 0.000 0.722 100 K HN 0.303 nan 8.250 nan 0.000 0.446 101 I N 0.098 120.618 120.570 -0.083 0.000 2.163 101 I HA -0.222 3.937 4.170 -0.019 0.000 0.240 101 I C 2.095 178.150 176.117 -0.103 0.000 1.081 101 I CA 0.698 61.859 61.300 -0.231 0.000 1.353 101 I CB -0.318 37.431 38.000 -0.418 0.000 1.054 101 I HN 0.187 nan 8.210 nan 0.000 0.407 102 L N 1.043 122.255 121.223 -0.018 0.000 2.012 102 L HA -0.230 4.099 4.340 -0.019 0.000 0.210 102 L C 2.796 179.703 176.870 0.062 0.000 1.073 102 L CA 2.406 57.274 54.840 0.047 0.000 0.748 102 L CB -0.835 41.283 42.059 0.099 0.000 0.891 102 L HN 0.380 nan 8.230 nan 0.000 0.431 103 S N -1.905 113.840 115.700 0.076 0.000 2.382 103 S HA -0.302 4.157 4.470 -0.019 0.000 0.228 103 S C 2.121 176.793 174.600 0.120 0.000 1.027 103 S CA 1.190 59.441 58.200 0.085 0.000 0.991 103 S CB -1.022 62.222 63.200 0.073 0.000 0.823 103 S HN 0.737 nan 8.310 nan 0.000 0.469 104 H N 2.202 121.294 119.070 0.037 0.000 2.352 104 H HA 0.018 4.562 4.556 -0.020 0.000 0.299 104 H C 1.824 177.195 175.328 0.071 0.000 1.097 104 H CA 2.205 58.291 56.048 0.062 0.000 1.311 104 H CB -0.878 28.907 29.762 0.039 0.000 1.377 104 H HN 0.540 nan 8.280 nan 0.000 0.504 105 N N -0.554 118.105 118.700 -0.068 0.000 2.244 105 N HA -0.076 4.653 4.740 -0.019 0.000 0.183 105 N C 1.835 177.296 175.510 -0.082 0.000 1.016 105 N CA 0.896 53.889 53.050 -0.094 0.000 0.866 105 N CB -0.043 38.476 38.487 0.053 0.000 0.980 105 N HN 0.290 nan 8.380 nan 0.000 0.430 106 L N 0.318 121.525 121.223 -0.027 0.000 2.109 106 L HA -0.052 4.277 4.340 -0.019 0.000 0.207 106 L C 1.691 178.537 176.870 -0.039 0.000 1.086 106 L CA 0.857 55.696 54.840 -0.002 0.000 0.760 106 L CB -0.058 42.033 42.059 0.053 0.000 0.910 106 L HN 0.221 nan 8.230 nan 0.000 0.437 107 L N -2.005 119.192 121.223 -0.043 0.000 2.056 107 L HA -0.181 4.148 4.340 -0.019 0.000 0.207 107 L C 2.462 179.174 176.870 -0.262 0.000 1.078 107 L CA 0.616 55.401 54.840 -0.091 0.000 0.749 107 L CB -0.709 41.389 42.059 0.065 0.000 0.901 107 L HN 0.029 nan 8.230 nan 0.000 0.433 108 V N -0.208 119.551 119.914 -0.259 0.000 2.282 108 V HA -0.283 3.826 4.120 -0.019 0.000 0.249 108 V C 2.442 178.417 176.094 -0.197 0.000 1.057 108 V CA 1.869 64.026 62.300 -0.238 0.000 1.032 108 V CB -0.271 31.397 31.823 -0.258 0.000 0.645 108 V HN 0.207 nan 8.190 nan 0.000 0.447 109 V N -0.661 119.162 119.914 -0.151 0.000 2.379 109 V HA -0.066 4.042 4.120 -0.019 0.000 0.245 109 V C 1.115 177.143 176.094 -0.110 0.000 1.044 109 V CA 0.601 62.841 62.300 -0.100 0.000 1.036 109 V CB -0.511 31.284 31.823 -0.048 0.000 0.664 109 V HN 0.333 nan 8.190 nan 0.000 0.453 110 L N -0.334 120.794 121.223 -0.158 0.000 2.483 110 L HA 0.391 4.719 4.340 -0.019 0.000 0.276 110 L C 1.041 177.685 176.870 -0.376 0.000 1.213 110 L CA 1.448 56.197 54.840 -0.151 0.000 0.843 110 L CB 0.065 42.001 42.059 -0.204 0.000 1.107 110 L HN 0.330 nan 8.230 nan 0.000 0.487 111 A N 1.022 123.776 122.820 -0.110 0.000 1.485 111 A HA -0.337 3.972 4.320 -0.019 0.000 0.220 111 A C 1.792 179.313 177.584 -0.105 0.000 0.519 111 A CA 1.198 53.082 52.037 -0.256 0.000 1.115 111 A CB -1.758 16.684 19.000 -0.930 0.000 1.457 111 A HN 0.743 nan 8.150 nan 0.000 0.718 112 Q N -0.655 119.066 119.800 -0.132 0.000 2.061 112 Q HA -0.252 4.077 4.340 -0.019 0.000 0.204 112 Q C 2.134 178.062 176.000 -0.121 0.000 0.984 112 Q CA 2.269 58.020 55.803 -0.087 0.000 0.846 112 Q CB -0.154 28.533 28.738 -0.085 0.000 0.902 112 Q HN 0.894 nan 8.270 nan 0.000 0.421 113 Q N -1.382 118.320 119.800 -0.163 0.000 2.331 113 Q HA -0.016 4.313 4.340 -0.019 0.000 0.203 113 Q C -0.159 175.492 176.000 -0.581 0.000 0.944 113 Q CA 0.514 56.074 55.803 -0.404 0.000 0.892 113 Q CB 0.496 28.919 28.738 -0.524 0.000 0.983 113 Q HN 0.256 nan 8.270 nan 0.000 0.482 114 F N -0.689 119.243 119.950 -0.030 0.000 2.577 114 F HA 0.297 4.812 4.527 -0.019 0.000 0.342 114 F C -2.063 173.790 175.800 0.089 0.000 1.479 114 F CA -1.975 56.050 58.000 0.041 0.000 1.110 114 F CB 1.252 40.314 39.000 0.104 0.000 1.306 114 F HN -0.043 nan 8.300 nan 0.000 0.554 115 P HA -0.092 nan 4.420 nan 0.000 0.215 115 P C 1.000 178.399 177.300 0.164 0.000 1.157 115 P CA 1.202 64.395 63.100 0.155 0.000 0.859 115 P CB 0.301 32.047 31.700 0.077 0.000 0.786 116 N N 0.241 119.016 118.700 0.126 0.000 1.186 116 N HA -0.258 4.470 4.740 -0.019 0.000 0.111 116 N C 0.905 176.508 175.510 0.154 0.000 0.267 116 N CA 2.269 55.399 53.050 0.134 0.000 0.927 116 N CB -1.713 36.871 38.487 0.162 0.000 0.809 116 N HN 0.282 nan 8.380 nan 0.000 1.303 117 D N -1.143 119.393 120.400 0.226 0.000 2.398 117 D HA 0.101 4.730 4.640 -0.019 0.000 0.210 117 D C -0.218 176.176 176.300 0.156 0.000 1.094 117 D CA -0.143 53.966 54.000 0.182 0.000 0.839 117 D CB 0.123 41.067 40.800 0.240 0.000 0.963 117 D HN 0.200 nan 8.370 nan 0.000 0.506 118 F N 2.932 122.894 119.950 0.021 0.000 2.578 118 F HA 0.078 4.593 4.527 -0.019 0.000 0.314 118 F C 0.951 176.754 175.800 0.005 0.000 1.225 118 F CA -0.681 57.304 58.000 -0.025 0.000 1.215 118 F CB 0.156 39.189 39.000 0.054 0.000 1.448 118 F HN -0.252 nan 8.300 nan 0.000 0.548 119 T N -0.126 114.372 114.554 -0.093 0.000 2.788 119 T HA 0.017 4.355 4.350 -0.019 0.000 0.333 119 T C -1.661 172.910 174.700 -0.216 0.000 1.090 119 T CA -1.050 60.979 62.100 -0.118 0.000 1.094 119 T CB 0.767 69.579 68.868 -0.092 0.000 0.999 119 T HN 0.177 nan 8.240 nan 0.000 0.549 120 P HA -0.082 nan 4.420 nan 0.000 0.220 120 P C 1.626 178.820 177.300 -0.176 0.000 1.148 120 P CA 0.889 63.901 63.100 -0.147 0.000 0.803 120 P CB 0.031 31.670 31.700 -0.101 0.000 0.782 121 E N -0.602 119.508 120.200 -0.150 0.000 2.107 121 E HA -0.072 4.267 4.350 -0.019 0.000 0.191 121 E C 1.871 178.375 176.600 -0.160 0.000 0.982 121 E CA 1.116 57.436 56.400 -0.133 0.000 0.809 121 E CB -1.164 28.477 29.700 -0.098 0.000 0.756 121 E HN 0.109 nan 8.360 nan 0.000 0.459 122 V N 1.700 121.472 119.914 -0.236 0.000 2.427 122 V HA -0.248 3.861 4.120 -0.019 0.000 0.248 122 V C 2.478 178.369 176.094 -0.338 0.000 1.051 122 V CA 2.092 64.198 62.300 -0.323 0.000 1.048 122 V CB -0.920 30.617 31.823 -0.476 0.000 0.666 122 V HN 0.424 nan 8.190 nan 0.000 0.456 123 H N -0.498 118.169 119.070 -0.672 0.000 2.352 123 H HA -0.156 4.389 4.556 -0.019 0.000 0.299 123 H C 2.300 177.508 175.328 -0.200 0.000 1.097 123 H CA 1.647 57.289 56.048 -0.676 0.000 1.311 123 H CB 0.205 29.499 29.762 -0.779 0.000 1.377 123 H HN 0.220 nan 8.280 nan 0.000 0.504 124 V N 0.059 119.936 119.914 -0.061 0.000 2.255 124 V HA -0.301 3.808 4.120 -0.019 0.000 0.247 124 V C 2.530 178.645 176.094 0.035 0.000 1.051 124 V CA 2.139 64.412 62.300 -0.045 0.000 1.018 124 V CB -0.573 31.202 31.823 -0.080 0.000 0.641 124 V HN 0.463 nan 8.190 nan 0.000 0.445 125 S N -0.730 114.981 115.700 0.019 0.000 2.355 125 S HA -0.230 4.229 4.470 -0.019 0.000 0.222 125 S C 1.924 176.622 174.600 0.163 0.000 1.031 125 S CA 1.966 60.201 58.200 0.058 0.000 0.993 125 S CB -0.435 62.769 63.200 0.008 0.000 0.859 125 S HN 0.502 nan 8.310 nan 0.000 0.453 126 M N 2.492 122.215 119.600 0.204 0.000 2.106 126 M HA -0.138 4.331 4.480 -0.019 0.000 0.259 126 M C 1.487 178.010 176.300 0.371 0.000 1.068 126 M CA 1.771 57.298 55.300 0.378 0.000 1.100 126 M CB -0.906 31.988 32.600 0.490 0.000 1.351 126 M HN 0.204 nan 8.290 nan 0.000 0.404 127 D N -0.712 119.869 120.400 0.302 0.000 2.149 127 D HA -0.121 4.508 4.640 -0.019 0.000 0.201 127 D C 1.769 178.169 176.300 0.167 0.000 0.972 127 D CA 1.325 55.479 54.000 0.256 0.000 0.835 127 D CB 0.041 41.008 40.800 0.278 0.000 0.966 127 D HN 0.466 nan 8.370 nan 0.000 0.476 128 K N -0.716 119.773 120.400 0.148 0.000 2.097 128 K HA -0.097 4.211 4.320 -0.019 0.000 0.205 128 K C 1.965 178.655 176.600 0.149 0.000 1.050 128 K CA 0.765 57.114 56.287 0.103 0.000 0.938 128 K CB -0.317 32.227 32.500 0.073 0.000 0.718 128 K HN 0.174 nan 8.250 nan 0.000 0.442 129 F N 1.747 121.724 119.950 0.046 0.000 2.095 129 F HA -0.213 4.304 4.527 -0.016 0.000 0.298 129 F C 1.652 177.469 175.800 0.027 0.000 1.104 129 F CA 1.306 59.326 58.000 0.033 0.000 1.232 129 F CB -0.184 38.847 39.000 0.053 0.000 0.987 129 F HN -0.115 nan 8.300 nan 0.000 0.475 130 L N -0.140 121.005 121.223 -0.129 0.000 2.240 130 L HA -0.044 4.285 4.340 -0.019 0.000 0.211 130 L C 2.494 179.261 176.870 -0.172 0.000 1.106 130 L CA 1.405 56.069 54.840 -0.293 0.000 0.793 130 L CB -1.464 40.560 42.059 -0.058 0.000 0.927 130 L HN 0.106 nan 8.230 nan 0.000 0.446 131 S N -0.464 115.202 115.700 -0.057 0.000 2.399 131 S HA -0.127 4.331 4.470 -0.019 0.000 0.231 131 S C 1.964 176.554 174.600 -0.016 0.000 1.022 131 S CA 0.867 59.053 58.200 -0.022 0.000 0.983 131 S CB -0.217 62.987 63.200 0.007 0.000 0.803 131 S HN 0.263 nan 8.310 nan 0.000 0.480 132 L N 1.227 122.415 121.223 -0.059 0.000 2.027 132 L HA -0.031 4.298 4.340 -0.019 0.000 0.206 132 L C 2.354 179.183 176.870 -0.068 0.000 1.074 132 L CA 0.942 55.769 54.840 -0.023 0.000 0.745 132 L CB -0.532 41.520 42.059 -0.012 0.000 0.898 132 L HN 0.277 nan 8.230 nan 0.000 0.433 133 L N -0.599 120.451 121.223 -0.289 0.000 2.013 133 L HA -0.254 4.074 4.340 -0.019 0.000 0.212 133 L C 2.554 179.228 176.870 -0.327 0.000 1.073 133 L CA 2.255 56.868 54.840 -0.377 0.000 0.753 133 L CB -0.905 40.773 42.059 -0.634 0.000 0.890 133 L HN 0.362 nan 8.230 nan 0.000 0.432 134 S N -1.036 114.495 115.700 -0.281 0.000 2.368 134 S HA -0.218 4.240 4.470 -0.019 0.000 0.224 134 S C 1.648 176.093 174.600 -0.257 0.000 1.029 134 S CA 1.067 59.044 58.200 -0.372 0.000 0.988 134 S CB -0.630 62.464 63.200 -0.176 0.000 0.838 134 S HN 0.638 nan 8.310 nan 0.000 0.462 135 W N 2.877 124.034 121.300 -0.238 0.000 2.335 135 W HA -0.173 4.484 4.660 -0.005 0.000 0.311 135 W C 1.860 178.279 176.519 -0.167 0.000 1.213 135 W CA 1.642 58.886 57.345 -0.168 0.000 1.274 135 W CB -0.607 28.784 29.460 -0.115 0.000 1.148 135 W HN 0.303 nan 8.180 nan 0.000 0.498 136 S N 1.375 117.035 115.700 -0.067 0.000 2.402 136 S HA -0.163 4.296 4.470 -0.019 0.000 0.229 136 S C 1.877 176.333 174.600 -0.239 0.000 1.021 136 S CA 1.360 59.471 58.200 -0.147 0.000 0.974 136 S CB -0.609 62.563 63.200 -0.047 0.000 0.800 136 S HN 0.257 nan 8.310 nan 0.000 0.484 137 L N 1.468 122.488 121.223 -0.338 0.000 2.201 137 L HA -0.034 4.295 4.340 -0.019 0.000 0.212 137 L C 2.560 179.288 176.870 -0.237 0.000 1.105 137 L CA 1.088 55.696 54.840 -0.386 0.000 0.775 137 L CB -0.393 41.169 42.059 -0.829 0.000 0.913 137 L HN 0.382 nan 8.230 nan 0.000 0.440 138 S N -0.737 114.757 115.700 -0.344 0.000 2.522 138 S HA -0.107 4.352 4.470 -0.019 0.000 0.227 138 S C 1.686 176.177 174.600 -0.181 0.000 0.986 138 S CA 0.327 58.346 58.200 -0.303 0.000 0.929 138 S CB -0.168 62.735 63.200 -0.495 0.000 0.769 138 S HN 0.346 nan 8.310 nan 0.000 0.529 139 E N 1.717 121.776 120.200 -0.235 0.000 2.147 139 E HA -0.130 4.209 4.350 -0.019 0.000 0.199 139 E C 1.317 177.867 176.600 -0.084 0.000 1.005 139 E CA 1.033 57.314 56.400 -0.199 0.000 0.810 139 E CB -0.149 29.467 29.700 -0.140 0.000 0.736 139 E HN 0.542 nan 8.360 nan 0.000 0.460 140 K N -0.211 120.160 120.400 -0.049 0.000 2.387 140 K HA 0.071 4.380 4.320 -0.019 0.000 0.198 140 K C 1.379 177.749 176.600 -0.383 0.000 1.022 140 K CA -0.087 56.124 56.287 -0.128 0.000 1.128 140 K CB 0.159 32.585 32.500 -0.122 0.000 0.853 140 K HN 0.198 nan 8.250 nan 0.000 0.523 141 Y N 1.585 121.678 120.300 -0.345 0.000 2.337 141 Y HA -0.071 4.504 4.550 0.042 0.000 0.293 141 Y C 1.218 177.016 175.900 -0.170 0.000 1.123 141 Y CA 0.734 58.620 58.100 -0.357 0.000 1.201 141 Y CB 0.396 38.723 38.460 -0.221 0.000 1.011 141 Y HN 0.084 nan 8.280 nan 0.000 0.545 142 R N 0.000 120.544 120.500 0.073 0.000 2.786 142 R HA 0.000 4.329 4.340 -0.019 0.000 0.208 142 R CA 0.000 56.152 56.100 0.086 0.000 0.921 142 R CB 0.000 30.341 30.300 0.068 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535