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 1vhs_1_B DATA FIRST_RESID 0 DATA SEQUENCE SLTLRLAEHR DLEAVVAIYN STIASXXXXX XXEPVTPEDR XEWFSGHTES DATA SEQUENCE RPLYVAEDEN GNVAAWISFE TFYGRPAYNK TAEVSIYIDE ACRGKGVGSY DATA SEQUENCE LLQEALRIAP NLGIRSLXAF IFGHNKPSLK LFEKHGFAEW GLFPGIAEXD DATA SEQUENCE GKRYDLKILG RELSE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.536 174.600 -0.107 0.000 1.055 0 S CA 0.000 58.115 58.200 -0.142 0.000 1.107 0 S CB 0.000 63.148 63.200 -0.087 0.000 0.593 1 L N 1.821 122.960 121.223 -0.140 0.000 2.401 1 L HA 0.769 5.110 4.340 0.001 0.000 0.266 1 L C -0.638 176.280 176.870 0.080 0.000 0.991 1 L CA -0.651 54.190 54.840 0.001 0.000 0.818 1 L CB 2.704 44.812 42.059 0.082 0.000 1.321 1 L HN 0.829 nan 8.230 nan 0.000 0.413 2 T N 3.390 118.004 114.554 0.100 0.000 2.786 2 T HA 0.563 4.914 4.350 0.001 0.000 0.283 2 T C -0.257 174.520 174.700 0.127 0.000 0.992 2 T CA -0.447 61.717 62.100 0.107 0.000 0.954 2 T CB 1.213 70.125 68.868 0.074 0.000 0.934 2 T HN 0.255 nan 8.240 nan 0.000 0.440 3 L N 4.583 125.882 121.223 0.127 0.000 2.334 3 L HA 0.748 5.088 4.340 0.001 0.000 0.277 3 L C 0.566 177.524 176.870 0.146 0.000 1.075 3 L CA -0.698 54.217 54.840 0.125 0.000 0.804 3 L CB 0.884 42.968 42.059 0.040 0.000 1.174 3 L HN 0.664 nan 8.230 nan 0.000 0.438 4 R N 2.324 122.957 120.500 0.221 0.000 2.716 4 R HA 0.553 4.894 4.340 0.001 0.000 0.271 4 R C -1.602 174.881 176.300 0.306 0.000 1.028 4 R CA -1.095 55.145 56.100 0.234 0.000 0.883 4 R CB 1.044 31.429 30.300 0.143 0.000 1.250 4 R HN 0.348 nan 8.270 nan 0.000 0.465 5 L N 1.808 123.150 121.223 0.199 0.000 2.485 5 L HA 0.310 4.650 4.340 0.001 0.000 0.275 5 L C 0.753 177.625 176.870 0.003 0.000 1.207 5 L CA -0.162 54.674 54.840 -0.007 0.000 0.855 5 L CB 0.849 42.863 42.059 -0.075 0.000 1.114 5 L HN 0.854 nan 8.230 nan 0.000 0.485 6 A N 4.090 126.871 122.820 -0.065 0.000 2.386 6 A HA 0.416 4.737 4.320 0.001 0.000 0.248 6 A C -0.120 177.518 177.584 0.090 0.000 1.082 6 A CA -0.233 51.816 52.037 0.020 0.000 0.789 6 A CB 0.330 19.325 19.000 -0.008 0.000 1.025 6 A HN 0.805 nan 8.150 nan 0.000 0.490 7 E N -0.731 119.565 120.200 0.161 0.000 2.359 7 E HA 0.237 4.587 4.350 0.001 0.000 0.266 7 E C 0.367 177.065 176.600 0.163 0.000 0.920 7 E CA -0.945 55.585 56.400 0.217 0.000 0.788 7 E CB 0.935 30.700 29.700 0.108 0.000 1.279 7 E HN 0.757 nan 8.360 nan 0.000 0.438 8 H N 2.614 121.712 119.070 0.046 0.000 2.321 8 H HA -0.166 4.391 4.556 0.001 0.000 0.295 8 H C 1.782 176.914 175.328 -0.327 0.000 1.102 8 H CA 2.420 58.281 56.048 -0.311 0.000 1.266 8 H CB 0.270 29.970 29.762 -0.102 0.000 1.363 8 H HN 0.567 nan 8.280 nan 0.000 0.492 9 R N 0.252 120.805 120.500 0.088 0.000 2.328 9 R HA -0.062 4.279 4.340 0.001 0.000 0.207 9 R C 0.759 177.026 176.300 -0.055 0.000 1.056 9 R CA 1.413 57.536 56.100 0.040 0.000 1.016 9 R CB 0.009 30.328 30.300 0.031 0.000 0.872 9 R HN 0.218 nan 8.270 nan 0.000 0.471 10 D N 0.835 121.166 120.400 -0.115 0.000 2.333 10 D HA -0.043 4.597 4.640 0.001 0.000 0.208 10 D C 1.715 177.895 176.300 -0.200 0.000 0.984 10 D CA 0.185 54.121 54.000 -0.106 0.000 0.873 10 D CB 0.068 40.838 40.800 -0.050 0.000 0.935 10 D HN 0.127 nan 8.370 nan 0.000 0.521 11 L N 1.794 122.784 121.223 -0.388 0.000 2.089 11 L HA -0.226 4.115 4.340 0.001 0.000 0.213 11 L C 1.860 178.587 176.870 -0.239 0.000 1.079 11 L CA 1.799 56.378 54.840 -0.435 0.000 0.758 11 L CB -0.371 41.276 42.059 -0.687 0.000 0.891 11 L HN -0.000 nan 8.230 nan 0.000 0.433 12 E N -0.820 119.280 120.200 -0.166 0.000 2.051 12 E HA -0.223 4.128 4.350 0.001 0.000 0.192 12 E C 2.171 178.744 176.600 -0.044 0.000 0.991 12 E CA 1.199 57.547 56.400 -0.087 0.000 0.799 12 E CB -0.385 29.282 29.700 -0.054 0.000 0.748 12 E HN 0.641 nan 8.360 nan 0.000 0.449 13 A N 1.142 123.944 122.820 -0.031 0.000 1.930 13 A HA -0.121 4.199 4.320 0.001 0.000 0.217 13 A C 2.531 180.150 177.584 0.059 0.000 1.175 13 A CA 1.031 53.085 52.037 0.028 0.000 0.627 13 A CB -0.629 18.397 19.000 0.044 0.000 0.815 13 A HN 0.105 nan 8.150 nan 0.000 0.443 14 V N -0.372 119.514 119.914 -0.048 0.000 2.261 14 V HA -0.242 3.879 4.120 0.001 0.000 0.246 14 V C 2.588 178.669 176.094 -0.022 0.000 1.047 14 V CA 2.121 64.310 62.300 -0.186 0.000 1.015 14 V CB -0.763 30.759 31.823 -0.502 0.000 0.642 14 V HN 0.377 nan 8.190 nan 0.000 0.446 15 V N 0.190 120.064 119.914 -0.066 0.000 2.343 15 V HA -0.240 3.880 4.120 0.001 0.000 0.247 15 V C 2.692 178.861 176.094 0.125 0.000 1.051 15 V CA 1.915 64.216 62.300 0.001 0.000 1.036 15 V CB -1.158 30.632 31.823 -0.055 0.000 0.654 15 V HN 0.560 nan 8.190 nan 0.000 0.451 16 A N 0.063 122.937 122.820 0.090 0.000 1.883 16 A HA -0.203 4.117 4.320 0.001 0.000 0.217 16 A C 2.173 179.842 177.584 0.143 0.000 1.186 16 A CA 2.053 54.147 52.037 0.095 0.000 0.624 16 A CB -0.595 18.446 19.000 0.067 0.000 0.822 16 A HN 0.514 nan 8.150 nan 0.000 0.444 17 I N -2.016 118.687 120.570 0.222 0.000 2.454 17 I HA -0.238 3.933 4.170 0.001 0.000 0.254 17 I C 2.418 178.711 176.117 0.293 0.000 1.156 17 I CA 1.456 62.919 61.300 0.271 0.000 1.433 17 I CB -0.324 37.921 38.000 0.408 0.000 1.082 17 I HN 0.556 nan 8.210 nan 0.000 0.432 18 Y N 2.366 122.784 120.300 0.196 0.000 2.133 18 Y HA -0.225 4.325 4.550 0.001 0.000 0.287 18 Y C 2.431 178.358 175.900 0.045 0.000 1.134 18 Y CA 1.638 59.772 58.100 0.057 0.000 1.133 18 Y CB -0.391 38.022 38.460 -0.078 0.000 0.987 18 Y HN 0.160 nan 8.280 nan 0.000 0.502 19 N N 0.141 118.841 118.700 0.000 0.000 2.104 19 N HA -0.185 4.555 4.740 0.001 0.000 0.190 19 N C 2.075 177.531 175.510 -0.089 0.000 1.024 19 N CA 1.756 54.752 53.050 -0.090 0.000 0.853 19 N CB -0.835 37.664 38.487 0.020 0.000 1.008 19 N HN 0.549 nan 8.380 nan 0.000 0.424 20 S N -0.153 115.535 115.700 -0.020 0.000 2.399 20 S HA -0.085 4.386 4.470 0.001 0.000 0.231 20 S C 1.990 176.564 174.600 -0.044 0.000 1.022 20 S CA 1.420 59.611 58.200 -0.014 0.000 0.983 20 S CB -0.740 62.474 63.200 0.023 0.000 0.803 20 S HN 0.219 nan 8.310 nan 0.000 0.480 21 T N 3.329 117.848 114.554 -0.059 0.000 2.770 21 T HA 0.081 4.431 4.350 0.001 0.000 0.263 21 T C 1.778 176.390 174.700 -0.148 0.000 1.039 21 T CA 1.359 63.408 62.100 -0.084 0.000 1.142 21 T CB -0.570 68.285 68.868 -0.022 0.000 0.868 21 T HN 0.686 nan 8.240 nan 0.000 0.435 22 I N 1.096 121.523 120.570 -0.239 0.000 2.700 22 I HA 0.131 4.302 4.170 0.001 0.000 0.261 22 I C 2.273 178.314 176.117 -0.128 0.000 1.219 22 I CA 0.709 61.868 61.300 -0.234 0.000 1.463 22 I CB -0.867 36.930 38.000 -0.338 0.000 1.092 22 I HN 0.089 nan 8.210 nan 0.000 0.452 23 A N 0.528 123.288 122.820 -0.100 0.000 2.030 23 A HA 0.402 4.722 4.320 0.001 0.000 0.215 23 A C 1.999 179.559 177.584 -0.040 0.000 1.164 23 A CA 0.742 52.747 52.037 -0.055 0.000 0.697 23 A CB -1.150 17.825 19.000 -0.041 0.000 0.827 23 A HN 0.590 nan 8.150 nan 0.000 0.457 33 P HA 0.300 nan 4.420 nan 0.000 0.260 33 P C -0.253 177.069 177.300 0.036 0.000 1.172 33 P CA 0.227 63.347 63.100 0.033 0.000 0.760 33 P CB 0.301 32.013 31.700 0.021 0.000 0.773 34 V N 2.718 122.665 119.914 0.054 0.000 2.539 34 V HA 0.592 4.712 4.120 0.001 0.000 0.292 34 V C 1.011 177.105 176.094 -0.001 0.000 1.045 34 V CA 0.310 62.624 62.300 0.023 0.000 0.945 34 V CB 1.824 33.656 31.823 0.014 0.000 0.993 34 V HN 0.930 nan 8.190 nan 0.000 0.464 35 T N 1.647 116.189 114.554 -0.020 0.000 2.824 35 T HA 0.415 4.765 4.350 0.001 0.000 0.280 35 T C -2.041 172.630 174.700 -0.049 0.000 0.995 35 T CA -2.117 59.967 62.100 -0.027 0.000 1.009 35 T CB 1.813 70.671 68.868 -0.017 0.000 0.955 35 T HN 0.389 nan 8.240 nan 0.000 0.452 36 P HA -0.050 nan 4.420 nan 0.000 0.218 36 P C 1.730 178.989 177.300 -0.068 0.000 1.146 36 P CA 1.720 64.765 63.100 -0.091 0.000 0.813 36 P CB -0.059 31.571 31.700 -0.118 0.000 0.778 37 E N -0.242 119.933 120.200 -0.042 0.000 2.106 37 E HA -0.133 4.217 4.350 0.001 0.000 0.192 37 E C 1.662 178.255 176.600 -0.011 0.000 0.984 37 E CA 1.729 58.117 56.400 -0.021 0.000 0.806 37 E CB -1.945 27.748 29.700 -0.011 0.000 0.750 37 E HN 0.450 nan 8.360 nan 0.000 0.458 38 D N -0.546 119.843 120.400 -0.018 0.000 2.319 38 D HA 0.434 5.074 4.640 0.001 0.000 0.230 38 D C 1.055 177.345 176.300 -0.017 0.000 1.094 38 D CA 0.553 54.545 54.000 -0.013 0.000 0.856 38 D CB -0.050 40.740 40.800 -0.017 0.000 0.915 38 D HN 0.229 nan 8.370 nan 0.000 0.517 42 W N 2.184 123.471 121.300 -0.022 0.000 2.335 42 W HA -0.162 4.498 4.660 0.001 0.000 0.311 42 W C 2.074 178.622 176.519 0.048 0.000 1.213 42 W CA 2.362 59.683 57.345 -0.040 0.000 1.274 42 W CB -0.651 28.773 29.460 -0.061 0.000 1.148 42 W HN 0.121 nan 8.180 nan 0.000 0.498 43 F N 1.434 121.327 119.950 -0.095 0.000 2.069 43 F HA -0.229 4.299 4.527 0.001 0.000 0.298 43 F C 2.447 178.151 175.800 -0.161 0.000 1.113 43 F CA 2.696 60.519 58.000 -0.294 0.000 1.214 43 F CB -0.920 37.957 39.000 -0.205 0.000 0.978 43 F HN -0.220 nan 8.300 nan 0.000 0.474 44 S N 0.067 115.702 115.700 -0.110 0.000 2.481 44 S HA -0.022 4.448 4.470 0.001 0.000 0.231 44 S C 2.158 176.629 174.600 -0.215 0.000 0.996 44 S CA 0.709 58.806 58.200 -0.171 0.000 0.942 44 S CB -0.881 62.322 63.200 0.005 0.000 0.768 44 S HN 0.611 nan 8.310 nan 0.000 0.520 45 G N 0.815 109.464 108.800 -0.252 0.000 2.471 45 G HA2 -0.078 3.883 3.960 0.001 0.000 0.219 45 G HA3 -0.078 3.883 3.960 0.001 0.000 0.219 45 G C 0.217 174.882 174.900 -0.390 0.000 1.125 45 G CA 0.204 45.127 45.100 -0.296 0.000 0.775 45 G HN 0.475 nan 8.290 nan 0.000 0.548 46 H N 0.014 118.819 119.070 -0.443 0.000 2.771 46 H HA 0.452 5.008 4.556 0.001 0.000 0.364 46 H C 0.992 176.142 175.328 -0.298 0.000 1.133 46 H CA 0.926 56.736 56.048 -0.397 0.000 1.423 46 H CB 1.025 30.456 29.762 -0.552 0.000 1.425 46 H HN 0.241 nan 8.280 nan 0.000 0.606 47 T N -2.032 112.462 114.554 -0.100 0.000 2.742 47 T HA 0.242 4.593 4.350 0.001 0.000 0.282 47 T C 0.945 175.588 174.700 -0.095 0.000 1.025 47 T CA -0.996 61.043 62.100 -0.102 0.000 1.020 47 T CB 1.286 70.107 68.868 -0.079 0.000 1.317 47 T HN 0.618 nan 8.240 nan 0.000 0.538 48 E N 0.365 120.518 120.200 -0.079 0.000 2.204 48 E HA -0.093 4.257 4.350 0.001 0.000 0.194 48 E C 2.021 178.587 176.600 -0.058 0.000 0.989 48 E CA 1.511 57.869 56.400 -0.070 0.000 0.824 48 E CB -0.035 29.635 29.700 -0.050 0.000 0.756 48 E HN 0.706 nan 8.360 nan 0.000 0.477 49 S N -0.341 115.331 115.700 -0.047 0.000 2.503 49 S HA 0.126 4.597 4.470 0.001 0.000 0.215 49 S C 1.072 175.650 174.600 -0.036 0.000 1.003 49 S CA -0.196 57.979 58.200 -0.041 0.000 0.910 49 S CB 0.447 63.633 63.200 -0.022 0.000 0.790 49 S HN -0.055 nan 8.310 nan 0.000 0.514 50 R N 2.377 122.873 120.500 -0.007 0.000 2.585 50 R HA 0.484 4.824 4.340 0.001 0.000 0.278 50 R C -3.094 173.273 176.300 0.112 0.000 1.663 50 R CA -1.869 54.281 56.100 0.083 0.000 1.592 50 R CB 1.138 31.478 30.300 0.066 0.000 1.200 50 R HN 0.399 nan 8.270 nan 0.000 0.611 51 P HA 0.298 nan 4.420 nan 0.000 0.281 51 P C -0.744 176.487 177.300 -0.115 0.000 1.281 51 P CA -0.795 62.228 63.100 -0.128 0.000 0.811 51 P CB 1.376 32.803 31.700 -0.455 0.000 1.154 52 L N 1.240 122.130 121.223 -0.555 0.000 2.325 52 L HA 0.488 4.829 4.340 0.001 0.000 0.281 52 L C -1.415 175.228 176.870 -0.378 0.000 1.004 52 L CA -0.833 53.679 54.840 -0.546 0.000 0.823 52 L CB 0.432 41.801 42.059 -1.150 0.000 1.236 52 L HN 0.200 nan 8.230 nan 0.000 0.415 53 Y N 3.961 124.311 120.300 0.084 0.000 2.446 53 Y HA 0.730 5.281 4.550 0.001 0.000 0.338 53 Y C 0.137 176.144 175.900 0.178 0.000 1.055 53 Y CA -0.770 57.402 58.100 0.121 0.000 1.101 53 Y CB 2.099 40.655 38.460 0.161 0.000 1.221 53 Y HN 0.522 nan 8.280 nan 0.000 0.460 54 V N -0.519 119.587 119.914 0.319 0.000 2.864 54 V HA 1.007 5.128 4.120 0.001 0.000 0.314 54 V C -0.674 175.565 176.094 0.242 0.000 1.073 54 V CA -1.233 61.237 62.300 0.283 0.000 0.956 54 V CB 1.500 33.441 31.823 0.196 0.000 1.023 54 V HN 0.887 nan 8.190 nan 0.000 0.435 55 A N 2.218 125.171 122.820 0.221 0.000 2.330 55 A HA 0.770 5.091 4.320 0.001 0.000 0.313 55 A C -0.346 177.324 177.584 0.144 0.000 1.124 55 A CA -0.640 51.504 52.037 0.178 0.000 0.774 55 A CB 0.850 19.961 19.000 0.184 0.000 1.198 55 A HN 0.938 nan 8.150 nan 0.000 0.465 56 E N 1.521 121.791 120.200 0.116 0.000 2.204 56 E HA 0.347 4.697 4.350 0.001 0.000 0.276 56 E C -0.683 175.956 176.600 0.066 0.000 0.974 56 E CA -0.694 55.758 56.400 0.087 0.000 0.815 56 E CB 1.460 31.205 29.700 0.074 0.000 1.119 56 E HN 0.842 nan 8.360 nan 0.000 0.393 57 D N 1.504 121.935 120.400 0.052 0.000 2.376 57 D HA 0.057 4.698 4.640 0.001 0.000 0.268 57 D C 1.221 177.533 176.300 0.020 0.000 1.252 57 D CA 0.147 54.164 54.000 0.029 0.000 1.041 57 D CB 0.088 40.903 40.800 0.025 0.000 1.109 57 D HN 0.465 nan 8.370 nan 0.000 0.552 58 E N -0.707 119.497 120.200 0.007 0.000 2.110 58 E HA -0.223 4.128 4.350 0.001 0.000 0.193 58 E C 1.632 178.238 176.600 0.010 0.000 0.988 58 E CA 1.815 58.217 56.400 0.004 0.000 0.804 58 E CB -1.411 28.287 29.700 -0.004 0.000 0.745 58 E HN 0.659 nan 8.360 nan 0.000 0.458 59 N N -0.868 117.840 118.700 0.014 0.000 2.521 59 N HA 0.305 5.045 4.740 0.001 0.000 0.188 59 N C 1.293 176.816 175.510 0.021 0.000 1.146 59 N CA 0.449 53.508 53.050 0.016 0.000 0.893 59 N CB 0.688 39.184 38.487 0.015 0.000 0.975 59 N HN 0.573 nan 8.380 nan 0.000 0.451 60 G N 0.215 109.031 108.800 0.027 0.000 2.132 60 G HA2 -0.248 3.712 3.960 0.001 0.000 0.234 60 G HA3 -0.248 3.712 3.960 0.001 0.000 0.234 60 G C -0.595 174.329 174.900 0.039 0.000 0.989 60 G CA -0.494 44.626 45.100 0.033 0.000 0.676 60 G HN 0.290 nan 8.290 nan 0.000 0.522 61 N N -0.116 118.609 118.700 0.041 0.000 2.473 61 N HA 0.438 5.179 4.740 0.001 0.000 0.291 61 N C 0.355 175.904 175.510 0.065 0.000 1.083 61 N CA -0.388 52.691 53.050 0.047 0.000 0.951 61 N CB 2.040 40.551 38.487 0.041 0.000 1.164 61 N HN 0.021 nan 8.380 nan 0.000 0.480 62 V N 1.915 121.875 119.914 0.077 0.000 2.421 62 V HA 0.111 4.232 4.120 0.001 0.000 0.271 62 V C 1.215 177.382 176.094 0.121 0.000 1.031 62 V CA 0.226 62.591 62.300 0.108 0.000 1.032 62 V CB 0.282 32.173 31.823 0.114 0.000 1.009 62 V HN 0.852 nan 8.190 nan 0.000 0.477 63 A N 4.181 127.076 122.820 0.126 0.000 2.288 63 A HA 0.814 5.135 4.320 0.001 0.000 0.216 63 A C 0.842 178.509 177.584 0.137 0.000 1.199 63 A CA 0.710 52.815 52.037 0.113 0.000 0.891 63 A CB 0.334 19.380 19.000 0.078 0.000 0.923 63 A HN 1.171 nan 8.150 nan 0.000 0.500 64 A N -0.916 122.017 122.820 0.189 0.000 2.566 64 A HA 0.642 4.962 4.320 0.001 0.000 0.290 64 A C -1.676 176.114 177.584 0.343 0.000 1.071 64 A CA -0.249 51.900 52.037 0.186 0.000 0.658 64 A CB 0.408 19.459 19.000 0.085 0.000 1.285 64 A HN 0.999 nan 8.150 nan 0.000 0.427 65 W N -0.240 121.156 121.300 0.160 0.000 3.167 65 W HA 0.738 5.398 4.660 0.001 0.000 0.324 65 W C -2.300 174.327 176.519 0.179 0.000 1.230 65 W CA -0.988 56.461 57.345 0.174 0.000 1.184 65 W CB 0.742 30.312 29.460 0.183 0.000 1.414 65 W HN 0.614 nan 8.180 nan 0.000 0.551 66 I N 2.773 123.647 120.570 0.507 0.000 2.466 66 I HA 0.281 4.451 4.170 0.001 0.000 0.289 66 I C -0.258 176.104 176.117 0.407 0.000 1.026 66 I CA -0.540 60.941 61.300 0.302 0.000 1.078 66 I CB 2.132 40.227 38.000 0.158 0.000 1.249 66 I HN 0.391 nan 8.210 nan 0.000 0.429 67 S N 6.317 122.236 115.700 0.366 0.000 2.478 67 S HA 0.664 5.135 4.470 0.001 0.000 0.312 67 S C -1.042 173.638 174.600 0.134 0.000 1.094 67 S CA -0.377 58.060 58.200 0.395 0.000 1.081 67 S CB 0.558 64.247 63.200 0.814 0.000 1.007 67 S HN 0.330 nan 8.310 nan 0.000 0.475 68 F N 2.946 123.095 119.950 0.332 0.000 2.436 68 F HA 0.533 5.061 4.527 0.001 0.000 0.340 68 F C 0.737 176.645 175.800 0.180 0.000 1.113 68 F CA -0.442 57.710 58.000 0.253 0.000 1.022 68 F CB 1.661 40.792 39.000 0.218 0.000 1.128 68 F HN 0.550 nan 8.300 nan 0.000 0.466 69 E N 0.382 120.766 120.200 0.306 0.000 2.343 69 E HA 0.334 4.684 4.350 0.001 0.000 0.270 69 E C -0.845 175.866 176.600 0.185 0.000 0.895 69 E CA -1.118 55.373 56.400 0.151 0.000 0.767 69 E CB 2.103 31.871 29.700 0.113 0.000 1.248 69 E HN 0.591 nan 8.360 nan 0.000 0.440 70 T N -0.895 113.729 114.554 0.116 0.000 2.926 70 T HA 0.058 4.409 4.350 0.001 0.000 0.307 70 T C 0.528 175.360 174.700 0.219 0.000 1.059 70 T CA -0.370 61.828 62.100 0.163 0.000 1.122 70 T CB 0.444 69.363 68.868 0.084 0.000 0.972 70 T HN 0.468 nan 8.240 nan 0.000 0.545 71 F N 1.537 121.577 119.950 0.149 0.000 2.147 71 F HA 0.330 4.858 4.527 0.001 0.000 0.291 71 F C 0.124 176.020 175.800 0.159 0.000 1.093 71 F CA 0.095 58.185 58.000 0.150 0.000 1.263 71 F CB 0.058 39.155 39.000 0.161 0.000 1.036 71 F HN 0.681 nan 8.300 nan 0.000 0.481 72 Y N 0.115 120.268 120.300 -0.246 0.000 2.401 72 Y HA 0.447 4.997 4.550 0.001 0.000 0.330 72 Y C 0.346 176.236 175.900 -0.017 0.000 1.071 72 Y CA -1.876 56.012 58.100 -0.353 0.000 1.049 72 Y CB 1.477 39.505 38.460 -0.720 0.000 1.239 72 Y HN 0.082 nan 8.280 nan 0.000 0.437 73 G N 6.303 114.879 108.800 -0.375 0.000 2.990 73 G HA2 0.195 4.156 3.960 0.001 0.000 0.256 73 G HA3 0.195 4.156 3.960 0.001 0.000 0.256 73 G C -0.118 174.613 174.900 -0.282 0.000 0.798 73 G CA -0.154 44.783 45.100 -0.271 0.000 2.012 73 G HN 0.296 nan 8.290 nan 0.000 0.598 74 R N 0.280 120.737 120.500 -0.072 0.000 2.574 74 R HA 0.224 4.564 4.340 0.001 0.000 0.288 74 R C -2.198 174.183 176.300 0.135 0.000 1.004 74 R CA -1.799 54.329 56.100 0.047 0.000 0.895 74 R CB 2.181 32.608 30.300 0.212 0.000 1.191 74 R HN -0.067 nan 8.270 nan 0.000 0.444 75 P HA -0.214 nan 4.420 nan 0.000 0.217 75 P C 1.085 178.403 177.300 0.030 0.000 1.151 75 P CA 1.783 64.909 63.100 0.043 0.000 0.849 75 P CB 0.289 31.997 31.700 0.014 0.000 0.787 76 A N -1.914 120.884 122.820 -0.035 0.000 2.024 76 A HA -0.193 4.127 4.320 0.001 0.000 0.220 76 A C 1.413 178.868 177.584 -0.214 0.000 1.164 76 A CA 1.410 53.339 52.037 -0.180 0.000 0.643 76 A CB -1.656 17.139 19.000 -0.341 0.000 0.806 76 A HN 0.284 nan 8.150 nan 0.000 0.451 77 Y N -0.501 119.905 120.300 0.176 0.000 2.524 77 Y HA 0.110 4.661 4.550 0.001 0.000 0.266 77 Y C 1.640 177.655 175.900 0.192 0.000 1.180 77 Y CA -0.365 57.877 58.100 0.237 0.000 1.244 77 Y CB 0.001 38.706 38.460 0.409 0.000 1.125 77 Y HN 0.229 nan 8.280 nan 0.000 0.524 78 N N 0.969 119.802 118.700 0.221 0.000 2.272 78 N HA -0.155 4.586 4.740 0.001 0.000 0.185 78 N C 1.052 176.654 175.510 0.152 0.000 1.014 78 N CA 1.311 54.459 53.050 0.163 0.000 0.870 78 N CB -0.050 38.493 38.487 0.093 0.000 0.975 78 N HN 0.407 nan 8.380 nan 0.000 0.433 79 K N -0.457 120.034 120.400 0.151 0.000 2.417 79 K HA 0.140 4.461 4.320 0.001 0.000 0.196 79 K C -0.148 176.556 176.600 0.172 0.000 1.023 79 K CA 0.215 56.580 56.287 0.130 0.000 1.122 79 K CB 0.564 33.121 32.500 0.094 0.000 0.850 79 K HN -0.035 nan 8.250 nan 0.000 0.521 80 T N 1.133 115.832 114.554 0.241 0.000 2.797 80 T HA 0.618 4.968 4.350 0.001 0.000 0.279 80 T C -0.757 174.125 174.700 0.303 0.000 0.991 80 T CA -0.656 61.602 62.100 0.264 0.000 0.979 80 T CB 1.759 70.803 68.868 0.294 0.000 0.943 80 T HN 0.159 nan 8.240 nan 0.000 0.444 81 A N 2.993 125.987 122.820 0.290 0.000 2.569 81 A HA 0.816 5.136 4.320 0.001 0.000 0.290 81 A C -1.217 176.576 177.584 0.349 0.000 1.136 81 A CA -1.003 51.236 52.037 0.337 0.000 0.710 81 A CB 1.416 20.624 19.000 0.347 0.000 1.303 81 A HN 0.747 nan 8.150 nan 0.000 0.413 82 E N -0.397 120.015 120.200 0.353 0.000 2.207 82 E HA 0.566 4.917 4.350 0.001 0.000 0.270 82 E C -1.446 175.303 176.600 0.248 0.000 0.927 82 E CA -0.867 55.725 56.400 0.321 0.000 0.799 82 E CB 2.564 32.418 29.700 0.257 0.000 1.172 82 E HN 0.435 nan 8.360 nan 0.000 0.404 83 V N 1.568 121.589 119.914 0.179 0.000 2.656 83 V HA 0.594 4.714 4.120 0.001 0.000 0.307 83 V C -1.282 174.838 176.094 0.042 0.000 1.051 83 V CA -0.337 61.963 62.300 -0.001 0.000 0.893 83 V CB 1.934 33.713 31.823 -0.073 0.000 0.999 83 V HN 0.838 nan 8.190 nan 0.000 0.426 84 S N 6.782 122.512 115.700 0.050 0.000 2.538 84 S HA 0.803 5.273 4.470 0.001 0.000 0.288 84 S C -1.045 173.559 174.600 0.007 0.000 1.108 84 S CA -0.713 57.544 58.200 0.095 0.000 0.971 84 S CB 1.677 65.066 63.200 0.314 0.000 1.041 84 S HN 0.657 nan 8.310 nan 0.000 0.483 85 I N 2.638 123.104 120.570 -0.174 0.000 2.478 85 I HA 0.433 4.604 4.170 0.001 0.000 0.287 85 I C -1.656 174.108 176.117 -0.588 0.000 1.042 85 I CA -0.644 60.478 61.300 -0.295 0.000 1.067 85 I CB 1.699 39.568 38.000 -0.219 0.000 1.233 85 I HN 0.658 nan 8.210 nan 0.000 0.431 86 Y N 6.032 125.827 120.300 -0.842 0.000 2.462 86 Y HA 0.654 5.205 4.550 0.001 0.000 0.346 86 Y C -0.141 175.474 175.900 -0.475 0.000 0.976 86 Y CA -0.718 56.934 58.100 -0.745 0.000 1.044 86 Y CB 2.055 39.864 38.460 -1.085 0.000 1.230 86 Y HN 0.297 nan 8.280 nan 0.000 0.455 87 I N 1.749 122.232 120.570 -0.144 0.000 2.646 87 I HA 0.270 4.440 4.170 0.001 0.000 0.299 87 I C -0.494 175.630 176.117 0.010 0.000 1.036 87 I CA -1.134 60.134 61.300 -0.053 0.000 1.074 87 I CB 1.795 39.755 38.000 -0.068 0.000 1.258 87 I HN 0.512 nan 8.210 nan 0.000 0.430 88 D N 3.198 123.626 120.400 0.047 0.000 2.368 88 D HA 0.111 4.752 4.640 0.001 0.000 0.240 88 D C 1.174 177.489 176.300 0.025 0.000 1.169 88 D CA 0.623 54.658 54.000 0.059 0.000 0.906 88 D CB 1.268 42.109 40.800 0.069 0.000 1.187 88 D HN 0.703 nan 8.370 nan 0.000 0.435 89 E N 1.649 121.864 120.200 0.024 0.000 2.110 89 E HA -0.091 4.259 4.350 0.001 0.000 0.193 89 E C 1.840 178.443 176.600 0.005 0.000 0.988 89 E CA 1.693 58.098 56.400 0.007 0.000 0.804 89 E CB -0.732 28.973 29.700 0.008 0.000 0.745 89 E HN 0.574 nan 8.360 nan 0.000 0.458 90 A N -1.227 121.601 122.820 0.013 0.000 2.238 90 A HA 0.272 4.592 4.320 0.001 0.000 0.208 90 A C 1.922 179.510 177.584 0.007 0.000 1.177 90 A CA 1.007 53.049 52.037 0.010 0.000 0.804 90 A CB -0.353 18.656 19.000 0.014 0.000 0.823 90 A HN 0.564 nan 8.150 nan 0.000 0.482 91 C N -1.750 117.554 119.300 0.007 0.000 3.491 91 C HA 0.360 4.821 4.460 0.001 0.000 0.298 91 C C 1.445 176.430 174.990 -0.007 0.000 1.424 91 C CA 0.136 59.157 59.018 0.003 0.000 1.772 91 C CB -0.745 27.004 27.740 0.014 0.000 2.447 91 C HN 0.646 nan 8.230 nan 0.000 0.670 92 R N 1.111 121.603 120.500 -0.013 0.000 2.387 92 R HA 0.474 4.815 4.340 0.001 0.000 0.321 92 R C 0.811 177.097 176.300 -0.023 0.000 1.174 92 R CA 0.760 56.844 56.100 -0.026 0.000 1.002 92 R CB -1.293 28.986 30.300 -0.034 0.000 1.028 92 R HN 1.171 nan 8.270 nan 0.000 0.482 93 G N -0.691 108.095 108.800 -0.023 0.000 2.614 93 G HA2 0.482 4.443 3.960 0.001 0.000 0.223 93 G HA3 0.482 4.443 3.960 0.001 0.000 0.223 93 G C 0.119 175.009 174.900 -0.016 0.000 1.171 93 G CA 0.365 45.453 45.100 -0.019 0.000 0.938 93 G HN 1.573 nan 8.290 nan 0.000 0.561 94 K N -0.707 119.684 120.400 -0.016 0.000 3.118 94 K HA 0.775 5.095 4.320 0.001 0.000 0.157 94 K C 1.886 178.478 176.600 -0.014 0.000 1.043 94 K CA 1.234 57.511 56.287 -0.016 0.000 1.073 94 K CB -0.109 32.379 32.500 -0.020 0.000 0.685 94 K HN 2.204 nan 8.250 nan 0.000 0.390 95 G N -0.267 108.529 108.800 -0.006 0.000 2.175 95 G HA2 -0.278 3.683 3.960 0.001 0.000 0.265 95 G HA3 -0.278 3.683 3.960 0.001 0.000 0.265 95 G C 1.414 176.332 174.900 0.031 0.000 0.979 95 G CA 0.950 46.056 45.100 0.009 0.000 0.663 95 G HN 0.969 nan 8.290 nan 0.000 0.533 96 V N 0.909 120.834 119.914 0.019 0.000 2.295 96 V HA -0.026 4.095 4.120 0.001 0.000 0.246 96 V C 3.168 179.289 176.094 0.044 0.000 1.049 96 V CA 3.023 65.356 62.300 0.055 0.000 1.024 96 V CB -1.170 30.668 31.823 0.026 0.000 0.648 96 V HN 0.686 nan 8.190 nan 0.000 0.447 97 G N -0.954 107.828 108.800 -0.030 0.000 2.476 97 G HA2 -0.352 3.609 3.960 0.001 0.000 0.218 97 G HA3 -0.352 3.609 3.960 0.001 0.000 0.218 97 G C 1.947 176.753 174.900 -0.157 0.000 1.164 97 G CA 1.450 46.483 45.100 -0.110 0.000 0.768 97 G HN 0.480 nan 8.290 nan 0.000 0.560 98 S N -0.773 114.879 115.700 -0.079 0.000 2.368 98 S HA -0.150 4.320 4.470 0.001 0.000 0.225 98 S C 2.070 176.633 174.600 -0.062 0.000 1.030 98 S CA 1.509 59.671 58.200 -0.063 0.000 0.999 98 S CB -0.429 62.828 63.200 0.095 0.000 0.844 98 S HN 0.529 nan 8.310 nan 0.000 0.459 99 Y N 2.020 122.270 120.300 -0.084 0.000 2.145 99 Y HA -0.046 4.505 4.550 0.000 0.000 0.286 99 Y C 1.835 177.675 175.900 -0.100 0.000 1.145 99 Y CA 1.644 59.706 58.100 -0.064 0.000 1.148 99 Y CB -0.547 37.889 38.460 -0.041 0.000 0.981 99 Y HN 0.236 nan 8.280 nan 0.000 0.507 100 L N -0.657 120.424 121.223 -0.237 0.000 2.046 100 L HA -0.199 4.141 4.340 0.001 0.000 0.208 100 L C 2.408 179.066 176.870 -0.354 0.000 1.077 100 L CA 1.152 55.803 54.840 -0.315 0.000 0.747 100 L CB -0.750 41.223 42.059 -0.143 0.000 0.896 100 L HN 0.324 nan 8.230 nan 0.000 0.432 101 L N -0.087 120.885 121.223 -0.418 0.000 2.093 101 L HA -0.213 4.128 4.340 0.001 0.000 0.208 101 L C 2.548 179.159 176.870 -0.433 0.000 1.085 101 L CA 1.655 56.180 54.840 -0.525 0.000 0.755 101 L CB -0.720 40.803 42.059 -0.893 0.000 0.904 101 L HN 0.290 nan 8.230 nan 0.000 0.435 102 Q N -0.897 118.654 119.800 -0.416 0.000 2.084 102 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 102 Q C 1.888 177.768 176.000 -0.200 0.000 0.978 102 Q CA 1.715 57.390 55.803 -0.212 0.000 0.844 102 Q CB -0.005 28.678 28.738 -0.091 0.000 0.898 102 Q HN 0.504 nan 8.270 nan 0.000 0.426 103 E N 0.244 120.239 120.200 -0.341 0.000 2.106 103 E HA -0.135 4.216 4.350 0.001 0.000 0.192 103 E C 1.883 178.398 176.600 -0.143 0.000 0.984 103 E CA 1.037 57.258 56.400 -0.299 0.000 0.806 103 E CB -0.282 29.131 29.700 -0.479 0.000 0.750 103 E HN 0.485 nan 8.360 nan 0.000 0.458 104 A N 1.157 123.918 122.820 -0.099 0.000 1.908 104 A HA -0.145 4.175 4.320 0.001 0.000 0.218 104 A C 2.360 180.072 177.584 0.213 0.000 1.181 104 A CA 1.141 53.253 52.037 0.126 0.000 0.627 104 A CB -0.712 18.294 19.000 0.009 0.000 0.818 104 A HN 0.197 nan 8.150 nan 0.000 0.445 105 L N -1.263 120.010 121.223 0.085 0.000 2.201 105 L HA -0.106 4.235 4.340 0.001 0.000 0.212 105 L C 2.729 179.632 176.870 0.055 0.000 1.105 105 L CA 1.357 56.259 54.840 0.102 0.000 0.775 105 L CB -0.364 41.744 42.059 0.082 0.000 0.913 105 L HN 0.460 nan 8.230 nan 0.000 0.440 106 R N 0.719 121.225 120.500 0.010 0.000 2.073 106 R HA -0.093 4.248 4.340 0.001 0.000 0.229 106 R C 2.262 178.550 176.300 -0.020 0.000 1.120 106 R CA 1.227 57.319 56.100 -0.012 0.000 0.967 106 R CB -0.085 30.190 30.300 -0.042 0.000 0.862 106 R HN 0.283 nan 8.270 nan 0.000 0.436 107 I N 0.866 121.419 120.570 -0.028 0.000 2.286 107 I HA -0.168 4.003 4.170 0.001 0.000 0.245 107 I C 2.593 178.641 176.117 -0.115 0.000 1.104 107 I CA 0.948 62.202 61.300 -0.077 0.000 1.397 107 I CB -0.424 37.502 38.000 -0.123 0.000 1.072 107 I HN 0.252 nan 8.210 nan 0.000 0.417 108 A N 1.740 124.524 122.820 -0.060 0.000 1.896 108 A HA -0.213 4.108 4.320 0.001 0.000 0.220 108 A C 0.056 177.598 177.584 -0.069 0.000 1.206 108 A CA 2.321 54.301 52.037 -0.095 0.000 0.647 108 A CB -2.158 16.926 19.000 0.139 0.000 0.828 108 A HN 0.277 nan 8.150 nan 0.000 0.455 109 P HA -0.123 nan 4.420 nan 0.000 0.218 109 P C 0.863 178.146 177.300 -0.029 0.000 1.148 109 P CA 1.304 64.396 63.100 -0.012 0.000 0.822 109 P CB -0.210 31.489 31.700 -0.001 0.000 0.784 110 N N -0.706 117.967 118.700 -0.045 0.000 2.453 110 N HA -0.050 4.690 4.740 0.001 0.000 0.183 110 N C 1.290 176.767 175.510 -0.054 0.000 1.041 110 N CA 0.908 53.934 53.050 -0.041 0.000 0.900 110 N CB -0.386 38.078 38.487 -0.039 0.000 0.961 110 N HN 0.287 nan 8.380 nan 0.000 0.443 111 L N -0.522 120.646 121.223 -0.093 0.000 2.607 111 L HA 0.243 4.583 4.340 0.001 0.000 0.228 111 L C 1.102 177.940 176.870 -0.053 0.000 1.123 111 L CA -0.027 54.751 54.840 -0.103 0.000 0.890 111 L CB -0.093 41.829 42.059 -0.229 0.000 1.103 111 L HN 0.098 nan 8.230 nan 0.000 0.468 112 G N 1.133 109.916 108.800 -0.029 0.000 2.143 112 G HA2 -0.275 3.685 3.960 0.001 0.000 0.248 112 G HA3 -0.275 3.685 3.960 0.001 0.000 0.248 112 G C 0.147 175.061 174.900 0.023 0.000 0.991 112 G CA -0.200 44.901 45.100 0.001 0.000 0.689 112 G HN 0.304 nan 8.290 nan 0.000 0.522 113 I N -0.199 120.383 120.570 0.020 0.000 2.342 113 I HA 0.389 4.559 4.170 0.001 0.000 0.291 113 I C 1.395 177.554 176.117 0.070 0.000 1.010 113 I CA -0.469 60.870 61.300 0.065 0.000 1.308 113 I CB 1.452 39.502 38.000 0.083 0.000 1.400 113 I HN 0.184 nan 8.210 nan 0.000 0.488 114 R N 3.016 123.568 120.500 0.088 0.000 2.191 114 R HA 0.229 4.569 4.340 0.001 0.000 0.196 114 R C -0.035 176.323 176.300 0.097 0.000 0.991 114 R CA 0.402 56.549 56.100 0.077 0.000 1.075 114 R CB 0.600 30.942 30.300 0.071 0.000 1.040 114 R HN 0.631 nan 8.270 nan 0.000 0.526 115 S N 0.983 116.764 115.700 0.136 0.000 2.519 115 S HA 0.426 4.897 4.470 0.001 0.000 0.309 115 S C -1.313 173.385 174.600 0.163 0.000 1.100 115 S CA -0.713 57.591 58.200 0.173 0.000 1.059 115 S CB 1.959 65.310 63.200 0.252 0.000 1.008 115 S HN 0.163 nan 8.310 nan 0.000 0.478 119 F N 2.227 122.029 119.950 -0.247 0.000 2.385 119 F HA 0.677 5.204 4.527 0.001 0.000 0.360 119 F C 0.283 175.955 175.800 -0.213 0.000 1.122 119 F CA -0.812 57.087 58.000 -0.168 0.000 1.090 119 F CB 1.242 40.228 39.000 -0.023 0.000 1.150 119 F HN 0.394 nan 8.300 nan 0.000 0.472 120 I N 3.505 124.018 120.570 -0.096 0.000 2.545 120 I HA 0.302 4.472 4.170 0.001 0.000 0.292 120 I C -0.349 175.836 176.117 0.113 0.000 1.040 120 I CA -0.856 60.382 61.300 -0.103 0.000 1.068 120 I CB 2.019 39.872 38.000 -0.245 0.000 1.251 120 I HN 0.363 nan 8.210 nan 0.000 0.424 121 F N 3.076 122.989 119.950 -0.062 0.000 2.578 121 F HA -0.005 4.522 4.527 0.001 0.000 0.376 121 F C 1.784 177.574 175.800 -0.018 0.000 1.085 121 F CA -0.355 57.631 58.000 -0.023 0.000 1.260 121 F CB 0.988 39.977 39.000 -0.018 0.000 1.095 121 F HN 0.779 nan 8.300 nan 0.000 0.573 122 G N 2.218 111.093 108.800 0.124 0.000 2.485 122 G HA2 -0.268 3.693 3.960 0.001 0.000 0.221 122 G HA3 -0.268 3.693 3.960 0.001 0.000 0.221 122 G C 0.685 175.701 174.900 0.194 0.000 1.115 122 G CA 0.342 45.486 45.100 0.073 0.000 0.751 122 G HN 0.783 nan 8.290 nan 0.000 0.567 123 H N 0.255 119.402 119.070 0.129 0.000 2.794 123 H HA 0.183 4.740 4.556 0.001 0.000 0.256 123 H C -0.131 175.257 175.328 0.100 0.000 1.637 123 H CA -0.405 55.712 56.048 0.115 0.000 1.222 123 H CB 0.053 29.911 29.762 0.160 0.000 1.545 123 H HN 0.132 nan 8.280 nan 0.000 0.518 124 N N 1.391 120.191 118.700 0.168 0.000 2.697 124 N HA -0.006 4.734 4.740 0.001 0.000 0.253 124 N C 0.585 176.116 175.510 0.035 0.000 1.604 124 N CA -0.330 52.763 53.050 0.073 0.000 0.772 124 N CB 0.349 38.853 38.487 0.029 0.000 1.267 124 N HN 0.112 nan 8.380 nan 0.000 0.510 125 K N 0.132 120.553 120.400 0.034 0.000 2.103 125 K HA -0.041 4.279 4.320 0.001 0.000 0.207 125 K C -0.956 175.652 176.600 0.014 0.000 1.048 125 K CA 1.258 57.557 56.287 0.022 0.000 0.930 125 K CB -1.010 31.498 32.500 0.013 0.000 0.716 125 K HN 0.405 nan 8.250 nan 0.000 0.444 126 P HA -0.113 nan 4.420 nan 0.000 0.215 126 P C 1.742 179.047 177.300 0.008 0.000 1.153 126 P CA 1.450 64.549 63.100 -0.002 0.000 0.853 126 P CB 0.032 31.722 31.700 -0.016 0.000 0.788 127 S N -1.174 114.529 115.700 0.006 0.000 2.368 127 S HA -0.119 4.351 4.470 0.001 0.000 0.224 127 S C 1.795 176.465 174.600 0.117 0.000 1.029 127 S CA 0.751 58.981 58.200 0.051 0.000 0.988 127 S CB -1.069 62.121 63.200 -0.018 0.000 0.838 127 S HN -0.068 nan 8.310 nan 0.000 0.462 128 L N 2.538 123.783 121.223 0.036 0.000 2.012 128 L HA -0.043 4.298 4.340 0.001 0.000 0.210 128 L C 2.623 179.541 176.870 0.080 0.000 1.073 128 L CA 2.906 57.764 54.840 0.029 0.000 0.748 128 L CB -1.330 40.732 42.059 0.005 0.000 0.891 128 L HN 0.383 nan 8.230 nan 0.000 0.431 129 K N -0.511 119.924 120.400 0.059 0.000 2.026 129 K HA -0.171 4.150 4.320 0.001 0.000 0.208 129 K C 2.071 178.714 176.600 0.072 0.000 1.048 129 K CA 1.842 58.162 56.287 0.055 0.000 0.929 129 K CB -1.622 30.896 32.500 0.030 0.000 0.713 129 K HN 0.456 nan 8.250 nan 0.000 0.439 130 L N -0.362 120.900 121.223 0.064 0.000 1.990 130 L HA -0.012 4.328 4.340 0.001 0.000 0.213 130 L C 2.380 179.270 176.870 0.033 0.000 1.072 130 L CA 2.053 56.908 54.840 0.025 0.000 0.755 130 L CB -0.682 41.332 42.059 -0.074 0.000 0.889 130 L HN 0.398 nan 8.230 nan 0.000 0.432 131 F N 0.264 120.168 119.950 -0.076 0.000 2.186 131 F HA -0.145 4.382 4.527 0.001 0.000 0.299 131 F C 2.489 178.359 175.800 0.115 0.000 1.090 131 F CA 1.630 59.548 58.000 -0.137 0.000 1.307 131 F CB -0.470 38.246 39.000 -0.473 0.000 1.019 131 F HN 0.212 nan 8.300 nan 0.000 0.489 132 E N 0.054 120.399 120.200 0.242 0.000 2.153 132 E HA -0.203 4.148 4.350 0.001 0.000 0.194 132 E C 1.943 178.624 176.600 0.135 0.000 0.988 132 E CA 0.987 57.498 56.400 0.184 0.000 0.811 132 E CB -0.139 29.627 29.700 0.109 0.000 0.746 132 E HN 0.404 nan 8.360 nan 0.000 0.466 133 K N -0.136 120.322 120.400 0.096 0.000 2.288 133 K HA -0.078 4.242 4.320 0.001 0.000 0.201 133 K C 0.742 177.265 176.600 -0.128 0.000 1.048 133 K CA 0.772 57.042 56.287 -0.029 0.000 0.956 133 K CB 0.029 32.479 32.500 -0.084 0.000 0.746 133 K HN 0.191 nan 8.250 nan 0.000 0.461 134 H N -0.933 118.188 119.070 0.084 0.000 2.524 134 H HA 0.176 4.732 4.556 0.001 0.000 0.299 134 H C 0.713 176.141 175.328 0.167 0.000 1.074 134 H CA 0.380 56.496 56.048 0.113 0.000 1.115 134 H CB 0.670 30.486 29.762 0.090 0.000 1.522 134 H HN 0.356 nan 8.280 nan 0.000 0.543 135 G N -0.205 108.702 108.800 0.178 0.000 2.159 135 G HA2 -0.305 3.656 3.960 0.001 0.000 0.256 135 G HA3 -0.305 3.656 3.960 0.001 0.000 0.256 135 G C -0.045 174.869 174.900 0.023 0.000 0.977 135 G CA -0.240 44.904 45.100 0.072 0.000 0.652 135 G HN 0.247 nan 8.290 nan 0.000 0.531 136 F N 1.271 121.250 119.950 0.048 0.000 2.389 136 F HA 0.684 5.211 4.527 0.001 0.000 0.337 136 F C 0.758 176.527 175.800 -0.051 0.000 1.112 136 F CA 0.202 58.182 58.000 -0.033 0.000 1.192 136 F CB 1.602 40.619 39.000 0.028 0.000 1.185 136 F HN 0.360 nan 8.300 nan 0.000 0.552 137 A N 1.819 124.649 122.820 0.016 0.000 2.469 137 A HA 0.467 4.788 4.320 0.001 0.000 0.299 137 A C -0.791 176.783 177.584 -0.016 0.000 1.098 137 A CA -0.801 51.272 52.037 0.061 0.000 0.737 137 A CB 1.059 20.165 19.000 0.176 0.000 1.312 137 A HN 0.707 nan 8.150 nan 0.000 0.414 138 E N 0.820 121.058 120.200 0.063 0.000 2.299 138 E HA 0.065 4.416 4.350 0.001 0.000 0.272 138 E C -0.521 176.223 176.600 0.239 0.000 1.043 138 E CA -0.108 56.319 56.400 0.045 0.000 0.895 138 E CB 0.305 30.022 29.700 0.028 0.000 1.011 138 E HN 0.676 nan 8.360 nan 0.000 0.432 139 W N 3.563 124.810 121.300 -0.089 0.000 2.993 139 W HA 0.339 4.999 4.660 0.001 0.000 0.290 139 W C 0.544 176.999 176.519 -0.106 0.000 1.203 139 W CA 0.233 57.527 57.345 -0.086 0.000 1.582 139 W CB 0.779 30.181 29.460 -0.097 0.000 1.033 139 W HN 0.573 nan 8.180 nan 0.000 0.594 140 G N 0.033 108.851 108.800 0.031 0.000 2.547 140 G HA2 0.509 4.470 3.960 0.001 0.000 0.291 140 G HA3 0.509 4.470 3.960 0.001 0.000 0.291 140 G C -2.382 172.374 174.900 -0.239 0.000 1.471 140 G CA -0.791 44.260 45.100 -0.082 0.000 0.798 140 G HN -0.089 nan 8.290 nan 0.000 0.504 141 L N 0.602 121.739 121.223 -0.143 0.000 2.528 141 L HA 0.642 4.983 4.340 0.001 0.000 0.267 141 L C -1.475 175.477 176.870 0.136 0.000 0.961 141 L CA -0.887 53.881 54.840 -0.120 0.000 0.866 141 L CB 1.275 43.317 42.059 -0.029 0.000 1.248 141 L HN 0.389 nan 8.230 nan 0.000 0.404 142 F N 5.946 125.893 119.950 -0.005 0.000 2.313 142 F HA 0.407 4.935 4.527 0.001 0.000 0.369 142 F C -1.878 173.914 175.800 -0.013 0.000 1.109 142 F CA -3.375 54.627 58.000 0.004 0.000 1.132 142 F CB 0.287 39.305 39.000 0.029 0.000 1.291 142 F HN 0.273 nan 8.300 nan 0.000 0.496 143 P HA 0.066 nan 4.420 nan 0.000 0.265 143 P C 0.773 178.085 177.300 0.019 0.000 1.222 143 P CA 0.437 63.566 63.100 0.049 0.000 0.767 143 P CB 0.800 32.519 31.700 0.031 0.000 0.801 144 G N 4.343 113.125 108.800 -0.030 0.000 2.416 144 G HA2 -0.281 3.679 3.960 0.001 0.000 0.301 144 G HA3 -0.281 3.679 3.960 0.001 0.000 0.301 144 G C 0.717 175.611 174.900 -0.010 0.000 0.985 144 G CA 0.581 45.647 45.100 -0.056 0.000 0.934 144 G HN 0.739 nan 8.290 nan 0.000 0.513 145 I N -3.143 117.448 120.570 0.035 0.000 3.428 145 I HA 0.595 4.766 4.170 0.001 0.000 0.286 145 I C 1.186 177.336 176.117 0.056 0.000 1.287 145 I CA 0.528 61.861 61.300 0.056 0.000 1.396 145 I CB 0.250 38.315 38.000 0.109 0.000 1.062 145 I HN 0.389 nan 8.210 nan 0.000 0.471 146 A N 1.422 124.264 122.820 0.036 0.000 2.330 146 A HA 0.705 5.025 4.320 0.001 0.000 0.327 146 A C -0.339 177.289 177.584 0.073 0.000 1.155 146 A CA -0.422 51.640 52.037 0.041 0.000 0.803 146 A CB 1.187 20.164 19.000 -0.038 0.000 1.208 146 A HN 0.487 nan 8.150 nan 0.000 0.477 150 G N 1.068 109.895 108.800 0.045 0.000 2.166 150 G HA2 -0.310 3.650 3.960 0.001 0.000 0.260 150 G HA3 -0.310 3.650 3.960 0.001 0.000 0.260 150 G C 0.262 175.157 174.900 -0.010 0.000 0.986 150 G CA 0.426 45.536 45.100 0.016 0.000 0.683 150 G HN 0.140 nan 8.290 nan 0.000 0.527 151 K N 0.336 120.739 120.400 0.004 0.000 2.292 151 K HA 0.505 4.825 4.320 0.001 0.000 0.257 151 K C 0.505 176.971 176.600 -0.223 0.000 0.940 151 K CA -0.653 55.556 56.287 -0.131 0.000 0.811 151 K CB 1.481 33.913 32.500 -0.114 0.000 1.120 151 K HN 0.363 nan 8.250 nan 0.000 0.428 152 R N 2.038 122.319 120.500 -0.366 0.000 2.486 152 R HA 0.445 4.785 4.340 0.001 0.000 0.286 152 R C -0.632 175.302 176.300 -0.610 0.000 0.999 152 R CA -0.609 55.313 56.100 -0.296 0.000 0.993 152 R CB 0.853 31.051 30.300 -0.170 0.000 1.084 152 R HN 0.433 nan 8.270 nan 0.000 0.487 153 Y N -0.066 120.086 120.300 -0.247 0.000 2.512 153 Y HA 0.234 4.784 4.550 0.001 0.000 0.348 153 Y C -0.173 175.519 175.900 -0.346 0.000 0.990 153 Y CA -1.160 56.704 58.100 -0.394 0.000 1.033 153 Y CB 1.646 39.707 38.460 -0.666 0.000 1.259 153 Y HN 0.461 nan 8.280 nan 0.000 0.461 154 D N 1.743 122.033 120.400 -0.184 0.000 2.313 154 D HA 0.331 4.971 4.640 0.001 0.000 0.247 154 D C -1.094 175.169 176.300 -0.062 0.000 1.094 154 D CA -0.252 53.687 54.000 -0.101 0.000 0.925 154 D CB 1.639 42.376 40.800 -0.106 0.000 1.188 154 D HN 0.304 nan 8.370 nan 0.000 0.430 155 L N 1.327 122.561 121.223 0.018 0.000 2.343 155 L HA 0.320 4.660 4.340 0.001 0.000 0.278 155 L C -0.527 176.251 176.870 -0.152 0.000 0.996 155 L CA -0.511 54.364 54.840 0.059 0.000 0.831 155 L CB 1.037 43.213 42.059 0.194 0.000 1.232 155 L HN 0.200 nan 8.230 nan 0.000 0.413 156 K N 5.374 125.684 120.400 -0.150 0.000 2.159 156 K HA 0.587 4.908 4.320 0.001 0.000 0.266 156 K C -1.151 175.201 176.600 -0.413 0.000 0.975 156 K CA -0.719 55.408 56.287 -0.267 0.000 0.865 156 K CB 0.991 33.398 32.500 -0.154 0.000 1.087 156 K HN 0.554 nan 8.250 nan 0.000 0.446 157 I N 6.087 126.339 120.570 -0.529 0.000 2.362 157 I HA 0.294 4.465 4.170 0.001 0.000 0.289 157 I C -0.298 175.574 176.117 -0.408 0.000 0.994 157 I CA -0.684 60.238 61.300 -0.629 0.000 1.158 157 I CB 0.900 38.456 38.000 -0.740 0.000 1.315 157 I HN 0.569 nan 8.210 nan 0.000 0.451 158 L N 5.281 126.242 121.223 -0.437 0.000 2.325 158 L HA 0.841 5.181 4.340 0.001 0.000 0.278 158 L C 0.507 177.060 176.870 -0.529 0.000 1.023 158 L CA -0.506 54.101 54.840 -0.388 0.000 0.811 158 L CB 2.093 43.963 42.059 -0.315 0.000 1.249 158 L HN 0.708 nan 8.230 nan 0.000 0.431 159 G N 1.411 109.516 108.800 -1.159 0.000 2.563 159 G HA2 0.736 4.696 3.960 0.001 0.000 0.302 159 G HA3 0.736 4.696 3.960 0.001 0.000 0.302 159 G C -1.719 172.428 174.900 -1.254 0.000 1.301 159 G CA -0.538 43.391 45.100 -1.951 0.000 0.965 159 G HN 0.497 nan 8.290 nan 0.000 0.480 160 R N 0.352 120.257 120.500 -0.992 0.000 2.564 160 R HA 0.482 4.823 4.340 0.001 0.000 0.284 160 R C -1.230 174.918 176.300 -0.253 0.000 1.031 160 R CA -0.657 55.001 56.100 -0.738 0.000 0.904 160 R CB 1.763 31.129 30.300 -1.558 0.000 1.199 160 R HN 0.539 nan 8.270 nan 0.000 0.443 161 E N 4.835 125.015 120.200 -0.034 0.000 2.151 161 E HA 0.259 4.610 4.350 0.001 0.000 0.275 161 E C -0.661 175.935 176.600 -0.006 0.000 0.936 161 E CA -0.817 55.616 56.400 0.054 0.000 0.777 161 E CB 0.833 30.606 29.700 0.123 0.000 1.108 161 E HN 0.430 nan 8.360 nan 0.000 0.401 162 L N 4.004 125.229 121.223 0.003 0.000 2.407 162 L HA 0.113 4.453 4.340 0.001 0.000 0.282 162 L C 0.663 177.541 176.870 0.014 0.000 1.110 162 L CA 0.378 55.219 54.840 0.002 0.000 0.863 162 L CB 0.039 42.108 42.059 0.016 0.000 1.207 162 L HN 0.533 nan 8.230 nan 0.000 0.454 163 S N 3.558 119.263 115.700 0.009 0.000 2.558 163 S HA 0.049 4.519 4.470 0.001 0.000 0.288 163 S C 0.497 175.104 174.600 0.012 0.000 1.318 163 S CA -0.160 58.047 58.200 0.011 0.000 1.056 163 S CB 0.606 63.811 63.200 0.008 0.000 0.853 163 S HN 0.616 nan 8.310 nan 0.000 0.505 164 E N 0.000 120.207 120.200 0.012 0.000 2.725 164 E HA 0.000 4.350 4.350 0.001 0.000 0.291 164 E CA 0.000 56.406 56.400 0.010 0.000 0.976 164 E CB 0.000 29.706 29.700 0.011 0.000 0.812 164 E HN 0.000 nan 8.360 nan 0.000 0.440