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 1qrf_1_A DATA FIRST_RESID 8 DATA SEQUENCE FSNIRENPVT PWNPEPSAPV IDPTAYIDPQ ASVIGEVTIG ANVMVSPMAS DATA SEQUENCE IRSDEGMPIF VGDRSNVQDG VVLHALETIN EEGEPIEDNI VEVDGKEYAV DATA SEQUENCE YIGNNVSLAH QSQVHGPAAV GDDTFIGMQA FVFKSKVGNN CVLEPRSAAI DATA SEQUENCE GVTIPDGRYI PAGMVVTSQA EADKLPEVTD DYAYSHTNEA VVYVNVHLAE DATA SEQUENCE GYKETS 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.791 175.800 -0.014 0.000 0.967 8 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 8 F CB 0.000 38.993 39.000 -0.011 0.000 1.145 9 S N 1.119 116.773 115.700 -0.076 0.000 2.549 9 S HA 0.350 4.820 4.470 -0.000 0.000 0.297 9 S C 0.392 174.976 174.600 -0.026 0.000 1.115 9 S CA -0.200 57.900 58.200 -0.167 0.000 1.059 9 S CB 0.981 64.133 63.200 -0.080 0.000 1.046 9 S HN 0.899 nan 8.310 nan 0.000 0.506 10 N N 4.032 122.677 118.700 -0.091 0.000 2.422 10 N HA 0.055 4.795 4.740 -0.000 0.000 0.181 10 N C -0.028 175.480 175.510 -0.003 0.000 1.080 10 N CA 0.332 53.393 53.050 0.019 0.000 0.893 10 N CB -0.112 38.365 38.487 -0.016 0.000 0.973 10 N HN 0.580 nan 8.380 nan 0.000 0.456 11 I N 1.340 121.890 120.570 -0.033 0.000 2.328 11 I HA 0.354 4.523 4.170 -0.000 0.000 0.287 11 I C -0.163 175.948 176.117 -0.010 0.000 1.012 11 I CA -0.552 60.731 61.300 -0.029 0.000 1.195 11 I CB 0.857 38.826 38.000 -0.052 0.000 1.350 11 I HN -0.139 nan 8.210 nan 0.000 0.464 12 R N 3.399 123.903 120.500 0.008 0.000 2.799 12 R HA 0.654 4.993 4.340 -0.000 0.000 0.270 12 R C -0.286 176.026 176.300 0.019 0.000 1.010 12 R CA -0.762 55.348 56.100 0.017 0.000 0.916 12 R CB 1.229 31.551 30.300 0.037 0.000 1.228 12 R HN 0.588 nan 8.270 nan 0.000 0.469 13 E N 0.860 121.071 120.200 0.017 0.000 2.371 13 E HA 0.188 4.538 4.350 -0.000 0.000 0.257 13 E C -0.359 176.256 176.600 0.026 0.000 1.134 13 E CA -0.675 55.736 56.400 0.018 0.000 0.919 13 E CB 0.067 29.773 29.700 0.010 0.000 1.025 13 E HN 0.631 nan 8.360 nan 0.000 0.438 14 N N 1.011 119.729 118.700 0.030 0.000 2.445 14 N HA 0.468 5.208 4.740 -0.000 0.000 0.264 14 N C -2.458 173.057 175.510 0.008 0.000 1.227 14 N CA -1.913 51.161 53.050 0.039 0.000 0.963 14 N CB 0.618 39.144 38.487 0.064 0.000 1.188 14 N HN 0.369 nan 8.380 nan 0.000 0.491 15 P HA 0.169 nan 4.420 nan 0.000 0.279 15 P C -0.558 176.678 177.300 -0.106 0.000 1.252 15 P CA -0.554 62.521 63.100 -0.042 0.000 0.811 15 P CB 0.784 32.464 31.700 -0.033 0.000 1.035 16 V N 2.206 122.049 119.914 -0.118 0.000 2.572 16 V HA 0.304 4.424 4.120 -0.000 0.000 0.291 16 V C 1.139 177.065 176.094 -0.280 0.000 1.039 16 V CA 0.659 62.856 62.300 -0.171 0.000 1.055 16 V CB 0.220 31.971 31.823 -0.119 0.000 0.969 16 V HN 0.936 nan 8.190 nan 0.000 0.482 17 T N 2.574 116.855 114.554 -0.455 0.000 2.696 17 T HA 0.486 4.836 4.350 -0.000 0.000 0.291 17 T C -2.403 171.942 174.700 -0.591 0.000 1.095 17 T CA -1.624 60.049 62.100 -0.712 0.000 1.026 17 T CB 1.800 69.714 68.868 -1.590 0.000 1.390 17 T HN 0.293 nan 8.240 nan 0.000 0.513 18 P HA 0.081 nan 4.420 nan 0.000 0.222 18 P C 0.606 177.885 177.300 -0.034 0.000 1.147 18 P CA 0.859 63.862 63.100 -0.163 0.000 0.790 18 P CB -0.177 31.547 31.700 0.041 0.000 0.780 19 W N -2.199 119.109 121.300 0.014 0.000 3.132 19 W HA 0.429 5.089 4.660 -0.001 0.000 0.364 19 W C -0.217 176.308 176.519 0.010 0.000 1.129 19 W CA -0.380 56.971 57.345 0.012 0.000 1.815 19 W CB -0.984 28.485 29.460 0.014 0.000 1.099 19 W HN -0.211 nan 8.180 nan 0.000 0.605 20 N N 1.526 120.049 118.700 -0.295 0.000 2.725 20 N HA 0.243 4.982 4.740 -0.000 0.000 0.248 20 N C -1.740 173.682 175.510 -0.147 0.000 1.402 20 N CA -1.869 51.079 53.050 -0.170 0.000 0.766 20 N CB 1.143 39.488 38.487 -0.238 0.000 1.223 20 N HN -0.267 nan 8.380 nan 0.000 0.515 21 P HA -0.015 nan 4.420 nan 0.000 0.216 21 P C -0.138 177.133 177.300 -0.048 0.000 1.153 21 P CA 1.314 64.377 63.100 -0.062 0.000 0.844 21 P CB 0.171 31.853 31.700 -0.030 0.000 0.787 22 E N 1.696 121.878 120.200 -0.030 0.000 2.149 22 E HA 0.429 4.779 4.350 -0.000 0.000 0.255 22 E C -2.601 173.991 176.600 -0.013 0.000 0.888 22 E CA -2.618 53.771 56.400 -0.019 0.000 0.742 22 E CB -0.075 29.621 29.700 -0.007 0.000 1.164 22 E HN 0.207 nan 8.360 nan 0.000 0.422 23 P HA 0.221 nan 4.420 nan 0.000 0.267 23 P C -0.419 176.883 177.300 0.004 0.000 1.200 23 P CA -0.014 63.079 63.100 -0.010 0.000 0.772 23 P CB 1.018 32.709 31.700 -0.016 0.000 0.855 24 S N 0.351 116.061 115.700 0.016 0.000 2.536 24 S HA 0.720 5.190 4.470 -0.000 0.000 0.298 24 S C -0.405 174.208 174.600 0.022 0.000 1.083 24 S CA -0.624 57.589 58.200 0.021 0.000 0.995 24 S CB 1.986 65.206 63.200 0.033 0.000 1.058 24 S HN 0.636 nan 8.310 nan 0.000 0.488 25 A N 2.513 125.343 122.820 0.017 0.000 2.312 25 A HA 0.822 5.142 4.320 -0.000 0.000 0.328 25 A C -2.850 174.742 177.584 0.014 0.000 1.158 25 A CA -2.109 49.936 52.037 0.013 0.000 0.821 25 A CB -0.145 18.858 19.000 0.005 0.000 1.170 25 A HN 0.513 nan 8.150 nan 0.000 0.490 26 P HA 0.183 nan 4.420 nan 0.000 0.265 26 P C -0.784 176.513 177.300 -0.005 0.000 1.193 26 P CA 0.129 63.229 63.100 0.001 0.000 0.765 26 P CB 0.546 32.238 31.700 -0.014 0.000 0.823 27 V N 5.721 125.633 119.914 -0.003 0.000 2.304 27 V HA 0.306 4.426 4.120 -0.000 0.000 0.269 27 V C 0.342 176.417 176.094 -0.031 0.000 1.036 27 V CA -0.100 62.196 62.300 -0.005 0.000 0.840 27 V CB 0.040 31.873 31.823 0.016 0.000 1.036 27 V HN 0.394 nan 8.190 nan 0.000 0.466 28 I N 3.490 124.038 120.570 -0.037 0.000 2.406 28 I HA 0.355 4.525 4.170 -0.000 0.000 0.290 28 I C 0.233 176.325 176.117 -0.043 0.000 0.999 28 I CA -0.521 60.746 61.300 -0.054 0.000 1.124 28 I CB 1.785 39.749 38.000 -0.059 0.000 1.289 28 I HN 0.509 nan 8.210 nan 0.000 0.441 29 D N 8.133 128.502 120.400 -0.051 0.000 2.443 29 D HA 0.035 4.674 4.640 -0.000 0.000 0.239 29 D C -1.622 174.664 176.300 -0.023 0.000 1.136 29 D CA -1.070 52.910 54.000 -0.034 0.000 0.879 29 D CB 1.777 42.553 40.800 -0.041 0.000 1.195 29 D HN 0.247 nan 8.370 nan 0.000 0.443 30 P HA -0.104 nan 4.420 nan 0.000 0.221 30 P C 1.114 178.418 177.300 0.005 0.000 1.145 30 P CA 1.238 64.336 63.100 -0.004 0.000 0.795 30 P CB -0.030 31.669 31.700 -0.001 0.000 0.775 31 T N -4.247 110.307 114.554 0.001 0.000 3.100 31 T HA 0.370 4.720 4.350 -0.000 0.000 0.253 31 T C 0.890 175.603 174.700 0.021 0.000 1.118 31 T CA -0.117 61.987 62.100 0.007 0.000 1.058 31 T CB -0.468 68.395 68.868 -0.007 0.000 0.953 31 T HN 0.019 nan 8.240 nan 0.000 0.515 32 A N 1.011 123.837 122.820 0.010 0.000 2.322 32 A HA 0.593 4.913 4.320 -0.000 0.000 0.269 32 A C -0.829 176.798 177.584 0.073 0.000 1.094 32 A CA -0.761 51.288 52.037 0.020 0.000 0.807 32 A CB 0.205 19.186 19.000 -0.032 0.000 1.047 32 A HN 0.580 nan 8.150 nan 0.000 0.487 33 Y N 2.506 122.790 120.300 -0.028 0.000 2.328 33 Y HA 0.560 5.110 4.550 -0.000 0.000 0.336 33 Y C -0.933 174.935 175.900 -0.053 0.000 0.960 33 Y CA -1.291 56.795 58.100 -0.022 0.000 1.134 33 Y CB 1.086 39.556 38.460 0.017 0.000 1.166 33 Y HN 0.436 nan 8.280 nan 0.000 0.464 34 I N 5.980 126.093 120.570 -0.761 0.000 2.354 34 I HA 0.151 4.320 4.170 -0.000 0.000 0.286 34 I C -0.117 175.455 176.117 -0.909 0.000 1.007 34 I CA -0.757 60.184 61.300 -0.600 0.000 1.167 34 I CB 0.746 38.552 38.000 -0.323 0.000 1.320 34 I HN 0.742 nan 8.210 nan 0.000 0.458 35 D N 9.093 129.093 120.400 -0.665 0.000 2.449 35 D HA 0.078 4.718 4.640 -0.000 0.000 0.236 35 D C -1.221 174.922 176.300 -0.262 0.000 1.149 35 D CA -0.695 53.058 54.000 -0.411 0.000 0.878 35 D CB 1.278 41.995 40.800 -0.139 0.000 1.198 35 D HN 0.313 nan 8.370 nan 0.000 0.446 36 P HA -0.158 nan 4.420 nan 0.000 0.220 36 P C 0.180 177.453 177.300 -0.045 0.000 1.148 36 P CA 1.278 64.318 63.100 -0.099 0.000 0.803 36 P CB 0.174 31.844 31.700 -0.050 0.000 0.782 37 Q N -0.801 118.986 119.800 -0.022 0.000 2.201 37 Q HA 0.390 4.730 4.340 -0.000 0.000 0.217 37 Q C 0.445 176.446 176.000 0.002 0.000 0.860 37 Q CA -0.480 55.334 55.803 0.018 0.000 0.984 37 Q CB 0.436 29.192 28.738 0.029 0.000 1.095 37 Q HN 0.146 nan 8.270 nan 0.000 0.477 38 A N 0.488 123.288 122.820 -0.034 0.000 2.269 38 A HA 0.645 4.965 4.320 -0.000 0.000 0.319 38 A C -0.383 177.193 177.584 -0.014 0.000 1.110 38 A CA -0.473 51.544 52.037 -0.034 0.000 0.847 38 A CB 1.552 20.508 19.000 -0.074 0.000 1.161 38 A HN 0.077 nan 8.150 nan 0.000 0.497 39 S N -0.315 115.382 115.700 -0.005 0.000 2.532 39 S HA 0.612 5.082 4.470 -0.000 0.000 0.299 39 S C -1.394 173.206 174.600 -0.001 0.000 1.105 39 S CA -0.433 57.775 58.200 0.013 0.000 1.018 39 S CB 0.906 64.123 63.200 0.027 0.000 1.021 39 S HN 0.911 nan 8.310 nan 0.000 0.483 40 V N 6.633 126.545 119.914 -0.003 0.000 2.488 40 V HA 0.531 4.651 4.120 -0.000 0.000 0.293 40 V C -0.788 175.312 176.094 0.010 0.000 1.027 40 V CA -0.453 61.843 62.300 -0.007 0.000 0.862 40 V CB 1.180 32.983 31.823 -0.033 0.000 1.008 40 V HN 0.850 nan 8.190 nan 0.000 0.428 41 I N 3.887 124.474 120.570 0.028 0.000 2.509 41 I HA 0.834 5.004 4.170 -0.000 0.000 0.293 41 I C 0.872 177.020 176.117 0.051 0.000 1.020 41 I CA 0.103 61.428 61.300 0.041 0.000 1.088 41 I CB 1.925 39.959 38.000 0.056 0.000 1.267 41 I HN 0.845 nan 8.210 nan 0.000 0.430 42 G N 4.986 113.814 108.800 0.046 0.000 2.488 42 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.237 42 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.237 42 G C -0.119 174.811 174.900 0.051 0.000 1.209 42 G CA -0.277 44.855 45.100 0.054 0.000 0.929 42 G HN 0.747 nan 8.290 nan 0.000 0.578 43 E N 0.339 120.578 120.200 0.065 0.000 1.814 43 E HA 0.472 4.821 4.350 -0.000 0.000 0.264 43 E C -0.436 176.211 176.600 0.078 0.000 1.179 43 E CA -0.316 56.124 56.400 0.068 0.000 0.972 43 E CB 0.018 29.763 29.700 0.074 0.000 1.077 43 E HN 0.488 nan 8.360 nan 0.000 0.417 44 V N 3.098 123.049 119.914 0.062 0.000 2.709 44 V HA 0.329 4.449 4.120 -0.000 0.000 0.308 44 V C -0.166 175.947 176.094 0.032 0.000 1.062 44 V CA -0.819 61.512 62.300 0.051 0.000 0.901 44 V CB 2.418 34.250 31.823 0.014 0.000 1.003 44 V HN 0.456 nan 8.190 nan 0.000 0.425 45 T N 5.819 120.387 114.554 0.022 0.000 2.792 45 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 45 T C -0.629 173.911 174.700 -0.267 0.000 0.990 45 T CA -0.299 61.763 62.100 -0.064 0.000 0.960 45 T CB 0.907 69.822 68.868 0.079 0.000 0.939 45 T HN 0.286 nan 8.240 nan 0.000 0.439 46 I N 3.052 123.486 120.570 -0.226 0.000 2.406 46 I HA 0.456 4.626 4.170 -0.000 0.000 0.290 46 I C 1.015 176.982 176.117 -0.249 0.000 0.999 46 I CA -0.555 60.593 61.300 -0.255 0.000 1.124 46 I CB 1.189 39.096 38.000 -0.155 0.000 1.289 46 I HN 0.720 nan 8.210 nan 0.000 0.441 47 G N 4.056 112.669 108.800 -0.310 0.000 2.563 47 G HA2 0.572 4.532 3.960 -0.000 0.000 0.283 47 G HA3 0.572 4.532 3.960 -0.000 0.000 0.283 47 G C -0.116 174.714 174.900 -0.116 0.000 1.309 47 G CA -0.439 44.534 45.100 -0.211 0.000 1.022 47 G HN 0.741 nan 8.290 nan 0.000 0.501 48 A N -0.510 122.268 122.820 -0.070 0.000 2.445 48 A HA 0.400 4.720 4.320 -0.000 0.000 0.242 48 A C 0.997 178.557 177.584 -0.040 0.000 1.075 48 A CA 0.231 52.242 52.037 -0.043 0.000 0.777 48 A CB -0.107 18.879 19.000 -0.024 0.000 1.013 48 A HN 1.018 nan 8.150 nan 0.000 0.493 49 N N -1.023 117.660 118.700 -0.028 0.000 2.714 49 N HA -0.145 4.594 4.740 -0.000 0.000 0.250 49 N C -0.367 175.133 175.510 -0.017 0.000 1.117 49 N CA 1.023 54.057 53.050 -0.026 0.000 0.719 49 N CB -1.547 36.915 38.487 -0.041 0.000 1.081 49 N HN 0.412 nan 8.380 nan 0.000 0.557 50 V N 1.143 121.045 119.914 -0.021 0.000 2.567 50 V HA 0.376 4.496 4.120 -0.000 0.000 0.289 50 V C 0.659 176.766 176.094 0.022 0.000 1.049 50 V CA -0.426 61.861 62.300 -0.022 0.000 0.969 50 V CB 1.682 33.464 31.823 -0.069 0.000 0.995 50 V HN 0.253 nan 8.190 nan 0.000 0.471 51 M N 6.223 125.845 119.600 0.036 0.000 2.205 51 M HA 0.593 5.073 4.480 -0.000 0.000 0.344 51 M C -1.291 175.031 176.300 0.036 0.000 1.085 51 M CA 0.076 55.430 55.300 0.090 0.000 1.001 51 M CB 1.514 34.177 32.600 0.105 0.000 1.626 51 M HN 0.339 nan 8.290 nan 0.000 0.442 52 V N 4.628 124.553 119.914 0.018 0.000 2.350 52 V HA 0.488 4.608 4.120 -0.000 0.000 0.285 52 V C -0.115 175.958 176.094 -0.036 0.000 1.014 52 V CA -0.555 61.723 62.300 -0.036 0.000 0.831 52 V CB 1.170 32.944 31.823 -0.082 0.000 1.000 52 V HN 1.012 nan 8.190 nan 0.000 0.433 53 S N 6.246 121.938 115.700 -0.014 0.000 2.655 53 S HA 0.473 4.943 4.470 -0.000 0.000 0.265 53 S C -2.444 172.147 174.600 -0.015 0.000 1.240 53 S CA -1.008 57.187 58.200 -0.009 0.000 0.986 53 S CB 0.872 64.095 63.200 0.038 0.000 0.985 53 S HN 0.557 nan 8.310 nan 0.000 0.562 54 P HA 0.030 nan 4.420 nan 0.000 0.263 54 P C 0.196 177.505 177.300 0.016 0.000 1.175 54 P CA 0.603 63.703 63.100 0.000 0.000 0.761 54 P CB 0.094 31.802 31.700 0.013 0.000 0.794 55 M N -1.724 117.882 119.600 0.011 0.000 2.931 55 M HA -0.210 4.270 4.480 -0.000 0.000 0.190 55 M C 0.299 176.608 176.300 0.014 0.000 0.626 55 M CA 0.780 56.090 55.300 0.016 0.000 0.722 55 M CB -3.104 29.509 32.600 0.022 0.000 2.597 55 M HN 0.409 nan 8.290 nan 0.000 0.299 56 A N 0.819 123.644 122.820 0.008 0.000 2.407 56 A HA 0.583 4.903 4.320 -0.000 0.000 0.248 56 A C 0.681 178.265 177.584 -0.000 0.000 1.082 56 A CA 0.590 52.629 52.037 0.003 0.000 0.785 56 A CB 0.599 19.593 19.000 -0.009 0.000 1.020 56 A HN 0.469 nan 8.150 nan 0.000 0.489 57 S N 1.684 117.387 115.700 0.005 0.000 2.707 57 S HA 0.579 5.049 4.470 -0.000 0.000 0.312 57 S C -0.835 173.774 174.600 0.015 0.000 1.116 57 S CA -0.491 57.713 58.200 0.007 0.000 1.078 57 S CB -0.085 63.117 63.200 0.003 0.000 0.997 57 S HN 0.499 nan 8.310 nan 0.000 0.477 58 I N 5.063 125.642 120.570 0.014 0.000 2.359 58 I HA 0.473 4.643 4.170 -0.000 0.000 0.284 58 I C 0.126 176.273 176.117 0.050 0.000 1.018 58 I CA -0.465 60.849 61.300 0.023 0.000 1.173 58 I CB 1.302 39.300 38.000 -0.003 0.000 1.326 58 I HN 0.442 nan 8.210 nan 0.000 0.462 59 R N 4.206 124.766 120.500 0.099 0.000 2.422 59 R HA 0.350 4.690 4.340 -0.000 0.000 0.307 59 R C -0.756 175.665 176.300 0.201 0.000 1.004 59 R CA -0.173 56.020 56.100 0.155 0.000 0.882 59 R CB 1.441 31.835 30.300 0.158 0.000 1.164 59 R HN 0.538 nan 8.270 nan 0.000 0.489 60 S N 3.251 119.025 115.700 0.125 0.000 2.468 60 S HA 0.137 4.606 4.470 -0.000 0.000 0.190 60 S C -0.244 174.433 174.600 0.128 0.000 1.445 60 S CA -0.637 57.618 58.200 0.092 0.000 1.084 60 S CB 0.319 63.563 63.200 0.073 0.000 1.175 60 S HN 0.766 nan 8.310 nan 0.000 0.484 61 D N 1.462 121.973 120.400 0.184 0.000 2.502 61 D HA 0.132 4.772 4.640 -0.000 0.000 0.232 61 D C 0.899 177.464 176.300 0.442 0.000 1.137 61 D CA -0.103 54.059 54.000 0.271 0.000 0.827 61 D CB 0.040 40.996 40.800 0.262 0.000 1.141 61 D HN 0.558 nan 8.370 nan 0.000 0.517 62 E N 0.694 121.029 120.200 0.224 0.000 2.720 62 E HA 0.314 4.664 4.350 -0.000 0.000 0.260 62 E C 0.718 177.233 176.600 -0.142 0.000 0.967 62 E CA -0.031 56.371 56.400 0.004 0.000 1.055 62 E CB 0.202 29.825 29.700 -0.128 0.000 2.411 62 E HN 0.073 nan 8.360 nan 0.000 0.570 63 G N 1.258 109.924 108.800 -0.222 0.000 2.432 63 G HA2 0.493 4.453 3.960 -0.000 0.000 0.257 63 G HA3 0.493 4.453 3.960 -0.000 0.000 0.257 63 G C -0.548 174.315 174.900 -0.063 0.000 1.238 63 G CA -0.046 44.968 45.100 -0.144 0.000 0.838 63 G HN 0.249 nan 8.290 nan 0.000 0.547 64 M N 2.561 122.161 119.600 0.001 0.000 2.603 64 M HA 0.362 4.842 4.480 -0.000 0.000 0.275 64 M C -2.644 173.684 176.300 0.048 0.000 1.226 64 M CA -1.548 53.779 55.300 0.046 0.000 0.870 64 M CB 3.060 35.706 32.600 0.077 0.000 1.716 64 M HN 0.307 nan 8.290 nan 0.000 0.482 65 P HA 0.525 nan 4.420 nan 0.000 0.281 65 P C -1.297 176.129 177.300 0.210 0.000 1.264 65 P CA -0.358 62.823 63.100 0.135 0.000 0.824 65 P CB 1.057 32.855 31.700 0.165 0.000 1.092 66 I N 1.282 121.962 120.570 0.184 0.000 2.362 66 I HA 0.347 4.516 4.170 -0.000 0.000 0.289 66 I C -0.176 176.066 176.117 0.209 0.000 0.994 66 I CA -0.745 60.656 61.300 0.169 0.000 1.158 66 I CB 0.849 38.891 38.000 0.071 0.000 1.315 66 I HN 0.272 nan 8.210 nan 0.000 0.451 67 F N 7.368 127.327 119.950 0.015 0.000 2.492 67 F HA 0.707 5.234 4.527 -0.000 0.000 0.327 67 F C -0.969 174.671 175.800 -0.266 0.000 1.079 67 F CA -0.580 57.360 58.000 -0.101 0.000 0.967 67 F CB 1.569 40.475 39.000 -0.155 0.000 1.169 67 F HN 0.030 nan 8.300 nan 0.000 0.472 68 V N 5.336 124.875 119.914 -0.625 0.000 2.482 68 V HA 0.506 4.626 4.120 -0.000 0.000 0.295 68 V C 0.419 176.064 176.094 -0.748 0.000 1.026 68 V CA -0.638 61.367 62.300 -0.493 0.000 0.856 68 V CB 1.007 32.657 31.823 -0.288 0.000 1.001 68 V HN 1.032 nan 8.190 nan 0.000 0.424 69 G N 2.562 111.070 108.800 -0.487 0.000 2.651 69 G HA2 0.287 4.246 3.960 -0.000 0.000 0.260 69 G HA3 0.287 4.246 3.960 -0.000 0.000 0.260 69 G C -0.351 174.442 174.900 -0.178 0.000 1.216 69 G CA -0.455 44.483 45.100 -0.269 0.000 0.913 69 G HN 0.643 nan 8.290 nan 0.000 0.535 70 D N -0.213 120.144 120.400 -0.072 0.000 2.455 70 D HA 0.140 4.780 4.640 -0.000 0.000 0.241 70 D C 0.966 177.251 176.300 -0.026 0.000 1.138 70 D CA 0.452 54.424 54.000 -0.047 0.000 0.877 70 D CB 0.586 41.387 40.800 0.002 0.000 1.187 70 D HN 0.502 nan 8.370 nan 0.000 0.451 71 R N -0.326 120.157 120.500 -0.029 0.000 3.770 71 R HA -0.148 4.192 4.340 -0.000 0.000 0.305 71 R C -0.143 176.157 176.300 -0.002 0.000 1.184 71 R CA 0.412 56.506 56.100 -0.009 0.000 0.823 71 R CB -1.869 28.437 30.300 0.010 0.000 1.285 71 R HN 0.274 nan 8.270 nan 0.000 0.499 72 S N 0.389 116.073 115.700 -0.027 0.000 2.730 72 S HA 0.516 4.986 4.470 -0.000 0.000 0.284 72 S C 0.094 174.680 174.600 -0.024 0.000 1.153 72 S CA -0.679 57.505 58.200 -0.027 0.000 0.995 72 S CB 1.383 64.543 63.200 -0.067 0.000 1.058 72 S HN 0.464 nan 8.310 nan 0.000 0.552 73 N N -1.533 117.154 118.700 -0.023 0.000 2.287 73 N HA 0.516 5.256 4.740 -0.000 0.000 0.289 73 N C -1.868 173.613 175.510 -0.047 0.000 1.066 73 N CA -0.827 52.210 53.050 -0.021 0.000 0.841 73 N CB 1.284 39.774 38.487 0.006 0.000 1.599 73 N HN 0.208 nan 8.380 nan 0.000 0.476 74 V N 1.590 121.476 119.914 -0.046 0.000 2.305 74 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 74 V C 0.052 176.118 176.094 -0.046 0.000 1.020 74 V CA -0.541 61.727 62.300 -0.054 0.000 0.811 74 V CB 0.317 32.109 31.823 -0.051 0.000 1.031 74 V HN 0.701 nan 8.190 nan 0.000 0.439 75 Q N 1.501 121.255 119.800 -0.077 0.000 2.397 75 Q HA 0.262 4.602 4.340 -0.000 0.000 0.193 75 Q C -0.497 175.514 176.000 0.019 0.000 1.083 75 Q CA -0.741 55.015 55.803 -0.078 0.000 1.108 75 Q CB 0.714 29.253 28.738 -0.332 0.000 1.172 75 Q HN 0.657 nan 8.270 nan 0.000 0.617 76 D N -0.059 120.430 120.400 0.149 0.000 2.450 76 D HA 0.249 4.889 4.640 -0.000 0.000 0.247 76 D C 0.744 177.113 176.300 0.115 0.000 1.162 76 D CA 1.288 55.380 54.000 0.154 0.000 0.879 76 D CB 0.237 41.163 40.800 0.209 0.000 1.163 76 D HN 0.773 nan 8.370 nan 0.000 0.472 77 G N 1.180 110.018 108.800 0.063 0.000 2.184 77 G HA2 -0.282 3.677 3.960 -0.000 0.000 0.264 77 G HA3 -0.282 3.677 3.960 -0.000 0.000 0.264 77 G C 0.437 175.362 174.900 0.042 0.000 0.975 77 G CA 0.087 45.216 45.100 0.048 0.000 0.642 77 G HN 0.533 nan 8.290 nan 0.000 0.536 78 V N 0.397 120.331 119.914 0.034 0.000 2.740 78 V HA 0.436 4.555 4.120 -0.000 0.000 0.303 78 V C 0.920 177.031 176.094 0.028 0.000 1.054 78 V CA -0.068 62.248 62.300 0.025 0.000 1.106 78 V CB 1.705 33.527 31.823 -0.002 0.000 0.957 78 V HN 0.264 nan 8.190 nan 0.000 0.486 79 V N 6.001 125.943 119.914 0.047 0.000 2.555 79 V HA 0.513 4.633 4.120 -0.000 0.000 0.302 79 V C -0.311 175.821 176.094 0.063 0.000 1.038 79 V CA -0.585 61.748 62.300 0.054 0.000 0.887 79 V CB 1.827 33.691 31.823 0.068 0.000 0.991 79 V HN 0.608 nan 8.190 nan 0.000 0.434 80 L N 5.200 126.453 121.223 0.051 0.000 2.349 80 L HA 0.675 5.014 4.340 -0.000 0.000 0.278 80 L C -0.477 176.432 176.870 0.065 0.000 0.996 80 L CA -0.346 54.515 54.840 0.035 0.000 0.825 80 L CB 1.443 43.507 42.059 0.008 0.000 1.243 80 L HN 0.727 nan 8.230 nan 0.000 0.412 81 H N 2.313 121.273 119.070 -0.183 0.000 2.960 81 H HA 0.848 5.403 4.556 -0.000 0.000 0.323 81 H C -1.847 173.108 175.328 -0.622 0.000 1.326 81 H CA -0.533 55.343 56.048 -0.285 0.000 1.124 81 H CB 2.687 32.343 29.762 -0.177 0.000 1.853 81 H HN 0.691 nan 8.280 nan 0.000 0.536 82 A N 2.033 124.211 122.820 -1.070 0.000 2.604 82 A HA 0.423 4.743 4.320 -0.000 0.000 0.295 82 A C -1.319 176.069 177.584 -0.326 0.000 1.067 82 A CA -0.714 50.952 52.037 -0.617 0.000 0.683 82 A CB 1.265 20.093 19.000 -0.287 0.000 1.281 82 A HN 0.503 nan 8.150 nan 0.000 0.407 83 L N 1.197 122.453 121.223 0.056 0.000 2.467 83 L HA 0.171 4.511 4.340 -0.000 0.000 0.270 83 L C 1.100 177.906 176.870 -0.107 0.000 1.205 83 L CA -0.109 54.764 54.840 0.055 0.000 0.828 83 L CB 0.403 42.554 42.059 0.154 0.000 1.101 83 L HN 0.874 nan 8.230 nan 0.000 0.479 84 E N 0.482 120.568 120.200 -0.190 0.000 2.529 84 E HA -0.095 4.255 4.350 -0.000 0.000 0.259 84 E C 0.476 176.968 176.600 -0.179 0.000 0.966 84 E CA 0.315 56.526 56.400 -0.315 0.000 0.937 84 E CB 0.659 30.084 29.700 -0.458 0.000 0.923 84 E HN 0.690 nan 8.360 nan 0.000 0.468 85 T N 1.552 116.013 114.554 -0.155 0.000 3.069 85 T HA 0.266 4.616 4.350 -0.000 0.000 0.252 85 T C 0.527 175.199 174.700 -0.046 0.000 1.053 85 T CA -0.231 61.825 62.100 -0.073 0.000 0.964 85 T CB 0.116 68.960 68.868 -0.041 0.000 1.005 85 T HN 0.258 nan 8.240 nan 0.000 0.532 86 I N 1.792 122.328 120.570 -0.057 0.000 2.478 86 I HA 0.516 4.686 4.170 -0.000 0.000 0.287 86 I C 0.350 176.473 176.117 0.010 0.000 1.042 86 I CA -0.622 60.688 61.300 0.017 0.000 1.067 86 I CB 1.658 39.730 38.000 0.119 0.000 1.233 86 I HN 0.326 nan 8.210 nan 0.000 0.431 87 N N 3.627 122.338 118.700 0.019 0.000 2.448 87 N HA 0.411 5.151 4.740 -0.000 0.000 0.274 87 N C -0.064 175.482 175.510 0.059 0.000 1.239 87 N CA -0.656 52.407 53.050 0.020 0.000 0.982 87 N CB 0.439 38.929 38.487 0.006 0.000 1.199 87 N HN 0.706 nan 8.380 nan 0.000 0.576 88 E N -0.210 120.022 120.200 0.054 0.000 1.881 88 E HA 0.223 4.573 4.350 -0.000 0.000 0.264 88 E C -0.210 176.418 176.600 0.048 0.000 1.243 88 E CA 0.694 57.133 56.400 0.065 0.000 0.965 88 E CB -0.197 29.538 29.700 0.060 0.000 1.055 88 E HN 0.786 nan 8.360 nan 0.000 0.412 89 E N 1.830 122.061 120.200 0.052 0.000 3.883 89 E HA -0.085 4.265 4.350 -0.000 0.000 0.382 89 E C 0.714 177.338 176.600 0.040 0.000 0.492 89 E CA 0.437 56.860 56.400 0.038 0.000 1.436 89 E CB -1.044 28.672 29.700 0.027 0.000 2.461 89 E HN 0.615 nan 8.360 nan 0.000 0.317 90 G N -0.437 108.398 108.800 0.057 0.000 2.148 90 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.254 90 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.254 90 G C 0.105 175.031 174.900 0.043 0.000 0.981 90 G CA 1.089 46.226 45.100 0.062 0.000 0.670 90 G HN 0.838 nan 8.290 nan 0.000 0.528 91 E N 1.248 121.466 120.200 0.031 0.000 2.351 91 E HA 0.527 4.877 4.350 -0.000 0.000 0.266 91 E C -1.666 174.941 176.600 0.012 0.000 1.031 91 E CA -0.899 55.511 56.400 0.017 0.000 0.911 91 E CB -0.390 29.316 29.700 0.010 0.000 0.986 91 E HN 0.365 nan 8.360 nan 0.000 0.446 92 P HA 0.061 nan 4.420 nan 0.000 0.264 92 P C -0.368 176.925 177.300 -0.012 0.000 1.193 92 P CA 0.157 63.255 63.100 -0.003 0.000 0.763 92 P CB 0.289 31.983 31.700 -0.009 0.000 0.810 93 I N 3.732 124.290 120.570 -0.021 0.000 2.269 93 I HA 0.070 4.239 4.170 -0.000 0.000 0.293 93 I C 1.453 177.553 176.117 -0.028 0.000 1.106 93 I CA -0.289 60.995 61.300 -0.027 0.000 1.248 93 I CB 0.405 38.382 38.000 -0.038 0.000 1.444 93 I HN 0.280 nan 8.210 nan 0.000 0.497 94 E N 3.151 123.336 120.200 -0.025 0.000 2.204 94 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 94 E C 1.055 177.636 176.600 -0.031 0.000 0.990 94 E CA 1.112 57.495 56.400 -0.028 0.000 0.821 94 E CB 0.086 29.770 29.700 -0.026 0.000 0.750 94 E HN 0.597 nan 8.360 nan 0.000 0.477 95 D N 0.697 121.077 120.400 -0.033 0.000 2.264 95 D HA -0.079 4.560 4.640 -0.000 0.000 0.208 95 D C 0.845 177.119 176.300 -0.043 0.000 0.966 95 D CA 0.578 54.554 54.000 -0.040 0.000 0.864 95 D CB -0.074 40.701 40.800 -0.041 0.000 0.933 95 D HN 0.087 nan 8.370 nan 0.000 0.499 96 N N 0.056 118.735 118.700 -0.034 0.000 2.235 96 N HA 0.179 4.919 4.740 -0.000 0.000 0.209 96 N C -0.123 175.377 175.510 -0.016 0.000 1.122 96 N CA 0.027 53.061 53.050 -0.026 0.000 0.845 96 N CB 1.187 39.659 38.487 -0.026 0.000 1.004 96 N HN 0.221 nan 8.380 nan 0.000 0.499 97 I N 0.176 120.736 120.570 -0.017 0.000 2.465 97 I HA 0.289 4.459 4.170 -0.000 0.000 0.291 97 I C -0.494 175.622 176.117 -0.001 0.000 1.014 97 I CA -0.878 60.417 61.300 -0.007 0.000 1.093 97 I CB 2.730 40.716 38.000 -0.023 0.000 1.267 97 I HN -0.341 nan 8.210 nan 0.000 0.431 98 V N 5.606 125.539 119.914 0.032 0.000 2.547 98 V HA 0.377 4.497 4.120 -0.000 0.000 0.299 98 V C -0.261 175.859 176.094 0.044 0.000 1.040 98 V CA -0.454 61.866 62.300 0.034 0.000 0.913 98 V CB 2.010 33.868 31.823 0.059 0.000 0.992 98 V HN 0.586 nan 8.190 nan 0.000 0.449 99 E N 3.686 123.883 120.200 -0.004 0.000 2.134 99 E HA 0.496 4.845 4.350 -0.000 0.000 0.278 99 E C -1.410 175.148 176.600 -0.071 0.000 0.959 99 E CA -0.150 56.234 56.400 -0.026 0.000 0.783 99 E CB 1.805 31.476 29.700 -0.048 0.000 1.095 99 E HN 0.396 nan 8.360 nan 0.000 0.399 100 V N 3.908 123.770 119.914 -0.087 0.000 2.524 100 V HA 0.105 4.225 4.120 -0.000 0.000 0.297 100 V C -0.590 175.374 176.094 -0.217 0.000 1.035 100 V CA -0.914 61.203 62.300 -0.304 0.000 0.867 100 V CB 1.747 33.033 31.823 -0.894 0.000 1.004 100 V HN 0.684 nan 8.190 nan 0.000 0.426 101 D N 4.119 124.413 120.400 -0.175 0.000 2.689 101 D HA -0.181 4.459 4.640 -0.000 0.000 0.237 101 D C 1.348 177.606 176.300 -0.070 0.000 1.148 101 D CA 1.782 55.717 54.000 -0.108 0.000 0.656 101 D CB -1.012 39.721 40.800 -0.110 0.000 1.050 101 D HN 1.506 nan 8.370 nan 0.000 0.426 102 G N -0.547 108.212 108.800 -0.067 0.000 2.166 102 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 102 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 102 G C 0.242 175.097 174.900 -0.076 0.000 0.986 102 G CA 1.016 46.080 45.100 -0.060 0.000 0.683 102 G HN 0.536 nan 8.290 nan 0.000 0.527 103 K N 0.008 120.355 120.400 -0.087 0.000 2.328 103 K HA 0.538 4.858 4.320 -0.000 0.000 0.246 103 K C -0.478 175.937 176.600 -0.307 0.000 0.955 103 K CA -0.817 55.353 56.287 -0.195 0.000 0.817 103 K CB 2.122 34.496 32.500 -0.211 0.000 1.208 103 K HN 0.264 nan 8.250 nan 0.000 0.432 104 E N 1.593 121.519 120.200 -0.458 0.000 2.175 104 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 104 E C -1.207 175.019 176.600 -0.623 0.000 0.969 104 E CA -0.493 55.688 56.400 -0.365 0.000 0.796 104 E CB 1.044 30.623 29.700 -0.202 0.000 1.104 104 E HN 0.348 nan 8.360 nan 0.000 0.395 105 Y N -0.252 120.041 120.300 -0.011 0.000 2.576 105 Y HA 0.413 4.963 4.550 -0.000 0.000 0.346 105 Y C 0.725 176.641 175.900 0.026 0.000 1.018 105 Y CA -0.774 57.350 58.100 0.040 0.000 1.050 105 Y CB 1.662 40.191 38.460 0.114 0.000 1.280 105 Y HN 0.610 nan 8.280 nan 0.000 0.474 106 A N 0.707 123.636 122.820 0.181 0.000 1.871 106 A HA 0.307 4.626 4.320 -0.000 0.000 0.211 106 A C 0.005 177.653 177.584 0.107 0.000 1.207 106 A CA 0.866 52.956 52.037 0.089 0.000 0.620 106 A CB -0.002 19.011 19.000 0.021 0.000 0.860 106 A HN 0.379 nan 8.150 nan 0.000 0.450 107 V N -0.575 119.427 119.914 0.146 0.000 2.525 107 V HA 0.372 4.491 4.120 -0.000 0.000 0.299 107 V C -1.477 174.715 176.094 0.164 0.000 1.034 107 V CA -0.511 61.859 62.300 0.117 0.000 0.863 107 V CB 1.394 33.241 31.823 0.039 0.000 0.999 107 V HN 0.397 nan 8.190 nan 0.000 0.423 108 Y N 6.089 126.376 120.300 -0.022 0.000 2.334 108 Y HA 0.647 5.197 4.550 -0.000 0.000 0.336 108 Y C -0.527 175.339 175.900 -0.056 0.000 0.960 108 Y CA -0.939 57.060 58.100 -0.169 0.000 1.164 108 Y CB 1.042 39.258 38.460 -0.406 0.000 1.155 108 Y HN 0.444 nan 8.280 nan 0.000 0.478 109 I N 6.270 126.592 120.570 -0.414 0.000 2.354 109 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 109 I C 0.958 176.785 176.117 -0.483 0.000 0.989 109 I CA -0.360 60.767 61.300 -0.289 0.000 1.188 109 I CB 0.807 38.703 38.000 -0.172 0.000 1.342 109 I HN 0.818 nan 8.210 nan 0.000 0.457 110 G N 6.582 115.241 108.800 -0.235 0.000 2.485 110 G HA2 0.152 4.112 3.960 -0.000 0.000 0.260 110 G HA3 0.152 4.112 3.960 -0.000 0.000 0.260 110 G C 0.162 175.054 174.900 -0.013 0.000 1.459 110 G CA -0.516 44.545 45.100 -0.065 0.000 1.060 110 G HN 0.628 nan 8.290 nan 0.000 0.546 111 N N 0.022 118.765 118.700 0.072 0.000 2.508 111 N HA 0.150 4.890 4.740 -0.000 0.000 0.285 111 N C -0.167 175.372 175.510 0.049 0.000 1.144 111 N CA -0.203 52.877 53.050 0.051 0.000 0.978 111 N CB 0.833 39.368 38.487 0.080 0.000 1.180 111 N HN 0.607 nan 8.380 nan 0.000 0.484 112 N N -1.586 117.137 118.700 0.038 0.000 2.735 112 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 112 N C -1.218 174.332 175.510 0.065 0.000 1.083 112 N CA 0.070 53.153 53.050 0.055 0.000 0.703 112 N CB -0.955 37.574 38.487 0.070 0.000 1.005 112 N HN 0.179 nan 8.380 nan 0.000 0.550 113 V N 0.450 120.387 119.914 0.038 0.000 2.472 113 V HA 0.440 4.560 4.120 -0.000 0.000 0.290 113 V C 0.388 176.497 176.094 0.025 0.000 1.037 113 V CA -0.465 61.858 62.300 0.037 0.000 0.908 113 V CB 1.977 33.801 31.823 0.002 0.000 0.985 113 V HN 0.179 nan 8.190 nan 0.000 0.454 114 S N 5.833 121.559 115.700 0.043 0.000 2.433 114 S HA 0.608 5.078 4.470 -0.000 0.000 0.310 114 S C -0.436 174.074 174.600 -0.150 0.000 1.097 114 S CA -0.479 57.722 58.200 0.001 0.000 1.103 114 S CB 0.777 64.070 63.200 0.155 0.000 0.992 114 S HN 0.512 nan 8.310 nan 0.000 0.469 115 L N 3.368 124.504 121.223 -0.145 0.000 2.297 115 L HA 0.507 4.847 4.340 -0.000 0.000 0.277 115 L C 0.628 177.366 176.870 -0.219 0.000 1.040 115 L CA -0.593 54.140 54.840 -0.178 0.000 0.867 115 L CB 0.594 42.590 42.059 -0.105 0.000 1.244 115 L HN 0.693 nan 8.230 nan 0.000 0.433 116 A N 2.809 125.431 122.820 -0.329 0.000 2.327 116 A HA 0.274 4.594 4.320 -0.000 0.000 0.255 116 A C 0.250 177.724 177.584 -0.184 0.000 1.099 116 A CA -0.471 51.374 52.037 -0.319 0.000 0.801 116 A CB 0.104 18.914 19.000 -0.317 0.000 1.062 116 A HN 0.663 nan 8.150 nan 0.000 0.496 117 H N 0.483 119.557 119.070 0.008 0.000 3.195 117 H HA -0.051 4.505 4.556 -0.000 0.000 0.302 117 H C 0.331 175.667 175.328 0.014 0.000 0.950 117 H CA 1.520 57.581 56.048 0.020 0.000 1.398 117 H CB -0.033 29.753 29.762 0.040 0.000 1.377 117 H HN 0.796 nan 8.280 nan 0.000 0.572 118 Q N -0.412 119.464 119.800 0.127 0.000 2.362 118 Q HA -0.215 4.125 4.340 -0.000 0.000 0.220 118 Q C 0.450 176.487 176.000 0.063 0.000 0.713 118 Q CA 0.996 56.847 55.803 0.081 0.000 1.345 118 Q CB -1.175 27.610 28.738 0.079 0.000 1.570 118 Q HN 0.824 nan 8.270 nan 0.000 0.701 119 S N -0.125 115.601 115.700 0.044 0.000 2.626 119 S HA 0.394 4.864 4.470 -0.000 0.000 0.257 119 S C 0.002 174.650 174.600 0.081 0.000 1.288 119 S CA -0.251 57.978 58.200 0.048 0.000 0.980 119 S CB 1.878 65.067 63.200 -0.018 0.000 0.975 119 S HN 0.336 nan 8.310 nan 0.000 0.577 120 Q N -0.614 119.267 119.800 0.135 0.000 2.320 120 Q HA 0.560 4.899 4.340 -0.000 0.000 0.272 120 Q C -2.404 173.673 176.000 0.128 0.000 1.023 120 Q CA -0.731 55.180 55.803 0.180 0.000 0.855 120 Q CB 2.045 30.972 28.738 0.315 0.000 1.367 120 Q HN 0.640 nan 8.270 nan 0.000 0.406 121 V N 3.991 123.951 119.914 0.077 0.000 2.447 121 V HA 0.358 4.477 4.120 -0.000 0.000 0.292 121 V C -0.885 175.248 176.094 0.065 0.000 1.021 121 V CA -0.665 61.645 62.300 0.016 0.000 0.850 121 V CB 1.426 33.244 31.823 -0.007 0.000 1.005 121 V HN 0.709 nan 8.190 nan 0.000 0.426 122 H N 3.128 122.202 119.070 0.007 0.000 2.481 122 H HA 0.587 5.143 4.556 -0.000 0.000 0.333 122 H C 0.298 175.748 175.328 0.203 0.000 1.066 122 H CA 0.058 56.171 56.048 0.109 0.000 1.209 122 H CB 2.116 31.909 29.762 0.051 0.000 1.445 122 H HN 0.763 nan 8.280 nan 0.000 0.488 123 G N 4.503 113.328 108.800 0.041 0.000 2.569 123 G HA2 0.172 4.132 3.960 -0.000 0.000 0.249 123 G HA3 0.172 4.132 3.960 -0.000 0.000 0.249 123 G C -2.532 172.548 174.900 0.299 0.000 1.216 123 G CA -1.106 44.067 45.100 0.121 0.000 0.845 123 G HN 0.459 nan 8.290 nan 0.000 0.568 124 P HA 0.414 nan 4.420 nan 0.000 0.276 124 P C -0.557 176.759 177.300 0.027 0.000 1.243 124 P CA 0.064 63.189 63.100 0.041 0.000 0.768 124 P CB 1.402 33.094 31.700 -0.014 0.000 0.856 125 A N 2.565 125.413 122.820 0.046 0.000 2.594 125 A HA 0.754 5.073 4.320 -0.000 0.000 0.296 125 A C -1.636 175.985 177.584 0.063 0.000 1.061 125 A CA -0.524 51.533 52.037 0.033 0.000 0.689 125 A CB 1.478 20.498 19.000 0.033 0.000 1.280 125 A HN 0.552 nan 8.150 nan 0.000 0.406 126 A N 0.481 123.332 122.820 0.052 0.000 2.449 126 A HA 0.774 5.094 4.320 -0.000 0.000 0.302 126 A C -1.328 176.307 177.584 0.085 0.000 1.048 126 A CA -0.529 51.572 52.037 0.106 0.000 0.708 126 A CB 1.669 20.713 19.000 0.075 0.000 1.274 126 A HN 1.609 nan 8.150 nan 0.000 0.410 127 V N 2.019 122.005 119.914 0.121 0.000 2.443 127 V HA 0.612 4.732 4.120 -0.000 0.000 0.293 127 V C 0.938 177.104 176.094 0.120 0.000 1.021 127 V CA -0.131 62.214 62.300 0.077 0.000 0.848 127 V CB 1.421 33.261 31.823 0.027 0.000 0.998 127 V HN 1.256 nan 8.190 nan 0.000 0.424 128 G N 2.656 111.516 108.800 0.100 0.000 2.634 128 G HA2 0.338 4.298 3.960 -0.000 0.000 0.255 128 G HA3 0.338 4.298 3.960 -0.000 0.000 0.255 128 G C -0.385 174.577 174.900 0.103 0.000 1.205 128 G CA -0.415 44.752 45.100 0.113 0.000 0.884 128 G HN 0.655 nan 8.290 nan 0.000 0.549 129 D N 0.342 120.807 120.400 0.109 0.000 2.419 129 D HA 0.128 4.768 4.640 -0.000 0.000 0.236 129 D C 0.526 176.879 176.300 0.089 0.000 1.165 129 D CA 0.570 54.627 54.000 0.095 0.000 0.882 129 D CB 0.407 41.263 40.800 0.092 0.000 1.201 129 D HN 0.464 nan 8.370 nan 0.000 0.443 130 D N -0.149 120.305 120.400 0.090 0.000 2.772 130 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 130 D C -0.492 175.885 176.300 0.128 0.000 1.143 130 D CA 0.848 54.910 54.000 0.104 0.000 0.700 130 D CB -1.646 39.211 40.800 0.094 0.000 1.076 130 D HN 0.224 nan 8.370 nan 0.000 0.430 131 T N 0.570 115.200 114.554 0.125 0.000 2.859 131 T HA 0.465 4.815 4.350 -0.000 0.000 0.281 131 T C -0.233 174.580 174.700 0.189 0.000 1.005 131 T CA -0.557 61.633 62.100 0.149 0.000 1.025 131 T CB 1.348 70.278 68.868 0.102 0.000 0.977 131 T HN 0.103 nan 8.240 nan 0.000 0.458 132 F N 4.699 124.692 119.950 0.071 0.000 2.404 132 F HA 0.546 5.073 4.527 -0.000 0.000 0.354 132 F C -0.771 175.055 175.800 0.043 0.000 1.122 132 F CA -1.338 56.699 58.000 0.062 0.000 1.080 132 F CB 0.478 39.531 39.000 0.087 0.000 1.131 132 F HN 0.285 nan 8.300 nan 0.000 0.471 133 I N 6.543 126.828 120.570 -0.476 0.000 2.330 133 I HA 0.265 4.435 4.170 -0.000 0.000 0.286 133 I C 0.917 176.624 176.117 -0.683 0.000 1.025 133 I CA -0.366 60.710 61.300 -0.374 0.000 1.197 133 I CB 0.362 38.242 38.000 -0.201 0.000 1.358 133 I HN 0.707 nan 8.210 nan 0.000 0.467 134 G N 5.983 114.486 108.800 -0.494 0.000 2.699 134 G HA2 0.277 4.237 3.960 -0.000 0.000 0.246 134 G HA3 0.277 4.237 3.960 -0.000 0.000 0.246 134 G C 0.236 175.048 174.900 -0.148 0.000 1.219 134 G CA -0.662 44.228 45.100 -0.350 0.000 0.866 134 G HN 0.490 nan 8.290 nan 0.000 0.572 135 M N 0.335 119.947 119.600 0.021 0.000 2.290 135 M HA 0.076 4.556 4.480 -0.000 0.000 0.356 135 M C 1.058 177.400 176.300 0.070 0.000 1.448 135 M CA 1.179 56.531 55.300 0.086 0.000 0.993 135 M CB 0.130 32.841 32.600 0.186 0.000 1.934 135 M HN 0.762 nan 8.290 nan 0.000 0.461 136 Q N -1.065 118.774 119.800 0.064 0.000 2.460 136 Q HA -0.224 4.116 4.340 -0.000 0.000 0.248 136 Q C -0.226 175.817 176.000 0.073 0.000 0.847 136 Q CA 0.559 56.401 55.803 0.063 0.000 1.214 136 Q CB -1.688 27.086 28.738 0.059 0.000 1.523 136 Q HN 0.920 nan 8.270 nan 0.000 0.602 137 A N 0.243 123.102 122.820 0.066 0.000 2.272 137 A HA 0.739 5.058 4.320 -0.000 0.000 0.275 137 A C -0.553 177.147 177.584 0.193 0.000 1.096 137 A CA -0.065 52.031 52.037 0.097 0.000 0.822 137 A CB 0.566 19.586 19.000 0.033 0.000 1.088 137 A HN 0.275 nan 8.150 nan 0.000 0.495 138 F N 0.287 120.248 119.950 0.018 0.000 2.574 138 F HA 0.579 5.106 4.527 -0.000 0.000 0.313 138 F C -1.203 174.638 175.800 0.069 0.000 1.130 138 F CA -0.787 57.236 58.000 0.039 0.000 0.936 138 F CB 2.045 41.066 39.000 0.036 0.000 1.219 138 F HN 0.332 nan 8.300 nan 0.000 0.445 139 V N 6.899 126.497 119.914 -0.527 0.000 2.525 139 V HA 0.550 4.670 4.120 -0.000 0.000 0.299 139 V C -1.543 174.229 176.094 -0.537 0.000 1.034 139 V CA -0.743 61.312 62.300 -0.409 0.000 0.863 139 V CB 1.610 33.340 31.823 -0.155 0.000 0.999 139 V HN 0.608 nan 8.190 nan 0.000 0.423 140 F N 4.285 123.866 119.950 -0.616 0.000 2.588 140 F HA 0.532 5.058 4.527 -0.000 0.000 0.314 140 F C 0.294 176.003 175.800 -0.151 0.000 1.134 140 F CA -1.614 56.155 58.000 -0.385 0.000 0.961 140 F CB 1.851 40.563 39.000 -0.480 0.000 1.239 140 F HN 0.596 nan 8.300 nan 0.000 0.448 141 K N 2.680 122.835 120.400 -0.408 0.000 3.156 141 K HA -0.145 4.175 4.320 -0.000 0.000 0.266 141 K C -0.757 175.702 176.600 -0.234 0.000 0.966 141 K CA 1.128 57.152 56.287 -0.439 0.000 0.719 141 K CB -1.489 30.563 32.500 -0.747 0.000 1.333 141 K HN 0.546 nan 8.250 nan 0.000 0.468 142 S N -0.254 115.366 115.700 -0.134 0.000 2.618 142 S HA 0.495 4.964 4.470 -0.000 0.000 0.277 142 S C -0.969 173.601 174.600 -0.050 0.000 1.138 142 S CA -1.139 57.009 58.200 -0.088 0.000 0.844 142 S CB 2.169 65.322 63.200 -0.079 0.000 1.127 142 S HN 0.212 nan 8.310 nan 0.000 0.474 143 K N 1.625 122.002 120.400 -0.038 0.000 2.450 143 K HA 0.580 4.900 4.320 -0.000 0.000 0.257 143 K C -1.456 175.137 176.600 -0.010 0.000 0.953 143 K CA -0.479 55.797 56.287 -0.019 0.000 0.844 143 K CB 1.729 34.216 32.500 -0.023 0.000 1.103 143 K HN 0.302 nan 8.250 nan 0.000 0.429 144 V N 2.926 122.842 119.914 0.004 0.000 2.370 144 V HA 0.306 4.426 4.120 -0.000 0.000 0.279 144 V C 0.914 177.024 176.094 0.027 0.000 1.029 144 V CA -0.693 61.615 62.300 0.013 0.000 0.870 144 V CB 1.228 33.061 31.823 0.016 0.000 0.984 144 V HN 0.932 nan 8.190 nan 0.000 0.451 145 G N 4.394 113.209 108.800 0.024 0.000 2.631 145 G HA2 0.111 4.071 3.960 -0.000 0.000 0.271 145 G HA3 0.111 4.071 3.960 -0.000 0.000 0.271 145 G C 0.177 175.107 174.900 0.049 0.000 1.302 145 G CA -0.631 44.486 45.100 0.030 0.000 1.002 145 G HN 0.841 nan 8.290 nan 0.000 0.519 146 N N -0.604 118.127 118.700 0.052 0.000 2.483 146 N HA 0.015 4.755 4.740 -0.000 0.000 0.269 146 N C -0.160 175.395 175.510 0.074 0.000 1.209 146 N CA -0.274 52.816 53.050 0.066 0.000 0.969 146 N CB 0.654 39.177 38.487 0.061 0.000 1.173 146 N HN 0.587 nan 8.380 nan 0.000 0.475 147 N N -1.132 117.622 118.700 0.091 0.000 2.735 147 N HA -0.153 4.587 4.740 -0.000 0.000 0.248 147 N C -0.861 174.724 175.510 0.125 0.000 1.083 147 N CA 0.539 53.654 53.050 0.108 0.000 0.703 147 N CB -1.579 36.964 38.487 0.092 0.000 1.005 147 N HN 0.493 nan 8.380 nan 0.000 0.550 148 C N -0.171 119.207 119.300 0.130 0.000 2.345 148 C HA 0.733 5.193 4.460 -0.000 0.000 0.370 148 C C 0.837 175.948 174.990 0.201 0.000 1.209 148 C CA -0.545 58.559 59.018 0.143 0.000 2.133 148 C CB 2.195 29.995 27.740 0.100 0.000 2.293 148 C HN 0.140 nan 8.230 nan 0.000 0.544 149 V N 2.555 122.609 119.914 0.232 0.000 2.525 149 V HA 0.384 4.504 4.120 -0.000 0.000 0.299 149 V C -0.968 175.254 176.094 0.214 0.000 1.034 149 V CA -0.290 62.180 62.300 0.284 0.000 0.863 149 V CB 1.463 33.502 31.823 0.359 0.000 0.999 149 V HN 0.569 nan 8.190 nan 0.000 0.423 150 L N 4.848 126.163 121.223 0.154 0.000 2.264 150 L HA 0.457 4.796 4.340 -0.000 0.000 0.287 150 L C 0.643 177.541 176.870 0.047 0.000 1.039 150 L CA 0.300 55.191 54.840 0.084 0.000 0.829 150 L CB 1.026 43.105 42.059 0.034 0.000 1.211 150 L HN 0.628 nan 8.230 nan 0.000 0.427 151 E N 4.577 124.773 120.200 -0.005 0.000 2.425 151 E HA 0.087 4.437 4.350 -0.000 0.000 0.258 151 E C -2.162 174.440 176.600 0.003 0.000 1.151 151 E CA -1.667 54.645 56.400 -0.146 0.000 0.958 151 E CB 0.057 29.664 29.700 -0.156 0.000 0.968 151 E HN 0.328 nan 8.360 nan 0.000 0.451 152 P HA -0.096 nan 4.420 nan 0.000 0.262 152 P C -0.332 177.016 177.300 0.080 0.000 1.182 152 P CA 0.552 63.711 63.100 0.098 0.000 0.761 152 P CB 0.447 32.238 31.700 0.152 0.000 0.795 153 R N -0.859 119.685 120.500 0.073 0.000 3.989 153 R HA -0.130 4.209 4.340 -0.000 0.000 0.377 153 R C 0.330 176.676 176.300 0.076 0.000 1.158 153 R CA 1.168 57.310 56.100 0.071 0.000 1.035 153 R CB -2.482 27.857 30.300 0.064 0.000 1.557 153 R HN 0.740 nan 8.270 nan 0.000 0.551 154 S N -0.454 115.292 115.700 0.077 0.000 2.645 154 S HA 0.805 5.274 4.470 -0.000 0.000 0.266 154 S C 0.184 174.849 174.600 0.109 0.000 1.258 154 S CA -0.077 58.172 58.200 0.082 0.000 0.990 154 S CB 2.503 65.746 63.200 0.072 0.000 0.967 154 S HN 0.522 nan 8.310 nan 0.000 0.556 155 A N -0.131 122.758 122.820 0.114 0.000 2.574 155 A HA 0.810 5.130 4.320 -0.000 0.000 0.297 155 A C -0.788 176.857 177.584 0.102 0.000 1.062 155 A CA -0.505 51.630 52.037 0.163 0.000 0.686 155 A CB 1.232 20.397 19.000 0.274 0.000 1.285 155 A HN 1.754 nan 8.150 nan 0.000 0.403 156 A N 1.966 124.821 122.820 0.059 0.000 2.310 156 A HA 0.744 5.064 4.320 -0.000 0.000 0.304 156 A C -0.893 176.689 177.584 -0.004 0.000 1.231 156 A CA -0.214 51.833 52.037 0.016 0.000 0.799 156 A CB 0.130 19.122 19.000 -0.013 0.000 1.162 156 A HN 0.756 nan 8.150 nan 0.000 0.486 157 I N 1.969 122.557 120.570 0.031 0.000 2.447 157 I HA 0.529 4.699 4.170 -0.000 0.000 0.287 157 I C 1.079 177.174 176.117 -0.037 0.000 1.023 157 I CA -0.176 61.142 61.300 0.030 0.000 1.083 157 I CB 2.027 40.131 38.000 0.173 0.000 1.245 157 I HN 1.018 nan 8.210 nan 0.000 0.434 158 G N 4.486 113.210 108.800 -0.126 0.000 2.153 158 G HA2 -0.177 3.782 3.960 -0.000 0.000 0.252 158 G HA3 -0.177 3.782 3.960 -0.000 0.000 0.252 158 G C -0.073 174.778 174.900 -0.083 0.000 0.994 158 G CA 0.377 45.400 45.100 -0.127 0.000 0.698 158 G HN 0.800 nan 8.290 nan 0.000 0.521 159 V N -4.376 115.497 119.914 -0.069 0.000 3.158 159 V HA 0.962 5.082 4.120 -0.000 0.000 0.311 159 V C 0.045 176.112 176.094 -0.046 0.000 1.181 159 V CA -0.476 61.795 62.300 -0.049 0.000 1.054 159 V CB 1.984 33.787 31.823 -0.033 0.000 1.085 159 V HN 0.372 nan 8.190 nan 0.000 0.446 160 T N 3.831 118.363 114.554 -0.037 0.000 2.772 160 T HA 0.617 4.967 4.350 -0.000 0.000 0.288 160 T C -0.423 174.263 174.700 -0.025 0.000 0.994 160 T CA -0.139 61.943 62.100 -0.031 0.000 0.951 160 T CB 0.690 69.541 68.868 -0.030 0.000 0.933 160 T HN 0.554 nan 8.240 nan 0.000 0.447 161 I N 5.841 126.400 120.570 -0.018 0.000 2.304 161 I HA 0.318 4.488 4.170 -0.000 0.000 0.291 161 I C -2.165 173.947 176.117 -0.009 0.000 1.018 161 I CA -3.430 57.861 61.300 -0.015 0.000 1.260 161 I CB 0.526 38.522 38.000 -0.006 0.000 1.390 161 I HN 0.277 nan 8.210 nan 0.000 0.475 162 P HA 0.059 nan 4.420 nan 0.000 0.269 162 P C -0.505 176.797 177.300 0.003 0.000 1.215 162 P CA -0.255 62.840 63.100 -0.009 0.000 0.780 162 P CB 0.500 32.190 31.700 -0.017 0.000 0.898 163 D N 0.939 121.345 120.400 0.010 0.000 2.506 163 D HA 0.177 4.816 4.640 -0.000 0.000 0.234 163 D C 1.548 177.866 176.300 0.030 0.000 1.143 163 D CA 1.625 55.639 54.000 0.025 0.000 0.871 163 D CB -0.231 40.583 40.800 0.024 0.000 1.190 163 D HN 0.689 nan 8.370 nan 0.000 0.459 164 G N 1.379 110.210 108.800 0.051 0.000 2.203 164 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.263 164 G C 0.268 175.200 174.900 0.054 0.000 1.012 164 G CA 0.137 45.275 45.100 0.063 0.000 0.749 164 G HN 0.385 nan 8.290 nan 0.000 0.512 165 R N -0.901 119.622 120.500 0.038 0.000 2.758 165 R HA 0.708 5.048 4.340 -0.000 0.000 0.265 165 R C 0.049 176.385 176.300 0.060 0.000 1.016 165 R CA -0.696 55.399 56.100 -0.008 0.000 1.040 165 R CB 1.017 31.280 30.300 -0.062 0.000 1.152 165 R HN 0.564 nan 8.270 nan 0.000 0.503 166 Y N -1.915 118.314 120.300 -0.117 0.000 2.570 166 Y HA 0.703 5.253 4.550 -0.000 0.000 0.345 166 Y C -0.558 175.304 175.900 -0.064 0.000 1.014 166 Y CA -1.278 56.766 58.100 -0.093 0.000 1.063 166 Y CB 1.313 39.647 38.460 -0.211 0.000 1.272 166 Y HN 0.365 nan 8.280 nan 0.000 0.477 167 I N 3.774 124.433 120.570 0.149 0.000 2.354 167 I HA 0.370 4.540 4.170 -0.000 0.000 0.286 167 I C -2.552 173.675 176.117 0.184 0.000 1.007 167 I CA -2.395 58.947 61.300 0.070 0.000 1.167 167 I CB 1.612 39.643 38.000 0.051 0.000 1.320 167 I HN 0.380 nan 8.210 nan 0.000 0.458 168 P HA -0.052 nan 4.420 nan 0.000 0.265 168 P C -0.107 177.278 177.300 0.142 0.000 1.187 168 P CA -0.097 63.141 63.100 0.230 0.000 0.766 168 P CB 0.503 32.306 31.700 0.172 0.000 0.820 169 A N 3.336 126.236 122.820 0.133 0.000 2.584 169 A HA 0.330 4.650 4.320 -0.000 0.000 0.239 169 A C 1.691 179.328 177.584 0.088 0.000 1.043 169 A CA 0.954 53.051 52.037 0.101 0.000 0.756 169 A CB -1.515 17.555 19.000 0.117 0.000 0.963 169 A HN 0.914 nan 8.150 nan 0.000 0.511 170 G N 1.321 110.166 108.800 0.076 0.000 2.234 170 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 170 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 170 G C 0.439 175.375 174.900 0.060 0.000 0.987 170 G CA 0.535 45.674 45.100 0.064 0.000 0.625 170 G HN 1.198 nan 8.290 nan 0.000 0.532 171 M N 1.826 121.464 119.600 0.062 0.000 2.188 171 M HA 0.515 4.995 4.480 -0.000 0.000 0.354 171 M C -0.140 176.194 176.300 0.057 0.000 1.342 171 M CA -0.144 55.187 55.300 0.052 0.000 1.117 171 M CB 0.949 33.575 32.600 0.043 0.000 1.670 171 M HN -0.035 nan 8.290 nan 0.000 0.466 172 V N 6.816 126.763 119.914 0.054 0.000 2.318 172 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 172 V C -0.336 175.791 176.094 0.055 0.000 1.030 172 V CA -0.680 61.662 62.300 0.070 0.000 0.844 172 V CB 1.051 32.918 31.823 0.073 0.000 1.015 172 V HN 0.630 nan 8.190 nan 0.000 0.460 173 V N 5.229 125.174 119.914 0.052 0.000 2.368 173 V HA 0.291 4.411 4.120 -0.000 0.000 0.266 173 V C 1.154 177.268 176.094 0.034 0.000 1.045 173 V CA 0.364 62.681 62.300 0.029 0.000 0.899 173 V CB 1.156 32.986 31.823 0.012 0.000 1.006 173 V HN 1.020 nan 8.190 nan 0.000 0.470 174 T N -0.584 113.986 114.554 0.027 0.000 3.004 174 T HA 0.195 4.545 4.350 -0.000 0.000 0.266 174 T C 0.569 175.272 174.700 0.004 0.000 0.986 174 T CA 0.350 62.465 62.100 0.025 0.000 0.902 174 T CB 0.373 69.263 68.868 0.036 0.000 1.118 174 T HN 0.675 nan 8.240 nan 0.000 0.522 175 S N 0.232 115.931 115.700 -0.002 0.000 2.542 175 S HA 0.512 4.982 4.470 -0.000 0.000 0.293 175 S C 0.661 175.252 174.600 -0.017 0.000 1.089 175 S CA -0.636 57.558 58.200 -0.010 0.000 0.961 175 S CB 2.463 65.658 63.200 -0.008 0.000 1.062 175 S HN -0.038 nan 8.310 nan 0.000 0.483 176 Q N 2.108 121.896 119.800 -0.021 0.000 2.226 176 Q HA 0.085 4.425 4.340 -0.000 0.000 0.204 176 Q C 2.041 178.027 176.000 -0.023 0.000 0.975 176 Q CA 2.188 57.977 55.803 -0.024 0.000 0.866 176 Q CB -0.807 27.916 28.738 -0.026 0.000 0.915 176 Q HN 0.959 nan 8.270 nan 0.000 0.440 177 A N 0.193 123.001 122.820 -0.020 0.000 1.902 177 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 177 A C 1.895 179.464 177.584 -0.024 0.000 1.181 177 A CA 1.644 53.669 52.037 -0.021 0.000 0.623 177 A CB -0.488 18.502 19.000 -0.017 0.000 0.818 177 A HN 0.528 nan 8.150 nan 0.000 0.443 178 E N -0.188 119.998 120.200 -0.022 0.000 2.072 178 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 178 E C 2.261 178.840 176.600 -0.036 0.000 0.985 178 E CA 0.943 57.327 56.400 -0.027 0.000 0.801 178 E CB -0.292 29.396 29.700 -0.018 0.000 0.750 178 E HN 0.601 nan 8.360 nan 0.000 0.452 179 A N 1.506 124.307 122.820 -0.033 0.000 1.969 179 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 179 A C 1.559 179.115 177.584 -0.045 0.000 1.169 179 A CA 1.538 53.551 52.037 -0.039 0.000 0.635 179 A CB -0.280 18.701 19.000 -0.031 0.000 0.810 179 A HN 0.071 nan 8.150 nan 0.000 0.445 180 D N -0.345 120.032 120.400 -0.039 0.000 2.219 180 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 180 D C 1.389 177.661 176.300 -0.047 0.000 0.970 180 D CA 1.066 55.043 54.000 -0.038 0.000 0.851 180 D CB -0.065 40.717 40.800 -0.031 0.000 0.943 180 D HN 0.457 nan 8.370 nan 0.000 0.488 181 K N -0.146 120.222 120.400 -0.054 0.000 2.397 181 K HA 0.195 4.515 4.320 -0.000 0.000 0.202 181 K C 0.289 176.830 176.600 -0.098 0.000 1.022 181 K CA -0.240 56.008 56.287 -0.065 0.000 1.141 181 K CB 0.644 33.114 32.500 -0.051 0.000 0.857 181 K HN 0.075 nan 8.250 nan 0.000 0.514 182 L N 3.051 124.205 121.223 -0.115 0.000 2.467 182 L HA 0.088 4.428 4.340 -0.000 0.000 0.270 182 L C -1.790 174.931 176.870 -0.249 0.000 1.205 182 L CA -1.604 53.122 54.840 -0.190 0.000 0.828 182 L CB -0.020 41.935 42.059 -0.173 0.000 1.101 182 L HN -0.002 nan 8.230 nan 0.000 0.479 183 P HA 0.085 nan 4.420 nan 0.000 0.272 183 P C -1.012 176.050 177.300 -0.398 0.000 1.230 183 P CA -0.316 62.511 63.100 -0.455 0.000 0.788 183 P CB 0.692 31.983 31.700 -0.682 0.000 0.949 184 E N -0.052 120.048 120.200 -0.167 0.000 2.242 184 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 184 E C -0.474 176.164 176.600 0.063 0.000 1.002 184 E CA -1.133 55.243 56.400 -0.041 0.000 0.841 184 E CB 1.306 31.001 29.700 -0.008 0.000 1.109 184 E HN 0.152 nan 8.360 nan 0.000 0.394 185 V N 2.840 122.808 119.914 0.090 0.000 2.572 185 V HA 0.104 4.223 4.120 -0.000 0.000 0.291 185 V C 0.466 176.635 176.094 0.124 0.000 1.039 185 V CA 0.279 62.640 62.300 0.101 0.000 1.055 185 V CB 0.645 32.575 31.823 0.179 0.000 0.969 185 V HN 0.817 nan 8.190 nan 0.000 0.482 186 T N -0.080 114.568 114.554 0.157 0.000 2.907 186 T HA 0.346 4.696 4.350 -0.000 0.000 0.290 186 T C 0.636 175.423 174.700 0.145 0.000 1.066 186 T CA -0.401 61.779 62.100 0.132 0.000 1.012 186 T CB 1.642 70.573 68.868 0.104 0.000 1.184 186 T HN 0.490 nan 8.240 nan 0.000 0.522 187 D N 0.355 120.821 120.400 0.111 0.000 2.149 187 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 187 D C 1.598 177.891 176.300 -0.012 0.000 0.990 187 D CA 1.790 55.846 54.000 0.093 0.000 0.839 187 D CB -0.050 40.816 40.800 0.109 0.000 0.948 187 D HN 0.713 nan 8.370 nan 0.000 0.460 188 D N -1.083 119.327 120.400 0.016 0.000 2.355 188 D HA -0.180 4.460 4.640 -0.000 0.000 0.218 188 D C 0.498 176.793 176.300 -0.008 0.000 1.004 188 D CA -0.249 53.739 54.000 -0.021 0.000 0.880 188 D CB -0.816 39.990 40.800 0.011 0.000 0.911 188 D HN 0.314 nan 8.370 nan 0.000 0.528 189 Y N 1.866 122.107 120.300 -0.099 0.000 2.610 189 Y HA 0.290 4.840 4.550 -0.000 0.000 0.332 189 Y C 1.536 177.321 175.900 -0.192 0.000 1.201 189 Y CA -0.395 57.623 58.100 -0.136 0.000 1.465 189 Y CB 1.069 39.442 38.460 -0.145 0.000 1.283 189 Y HN -0.038 nan 8.280 nan 0.000 0.563 190 A N 5.012 127.430 122.820 -0.672 0.000 1.940 190 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 190 A C 1.147 178.172 177.584 -0.931 0.000 1.176 190 A CA 1.771 53.387 52.037 -0.702 0.000 0.631 190 A CB -1.013 17.658 19.000 -0.548 0.000 0.814 190 A HN 0.855 nan 8.150 nan 0.000 0.446 191 Y N 0.329 119.819 120.300 -1.351 0.000 2.571 191 Y HA 0.101 4.651 4.550 -0.000 0.000 0.275 191 Y C 2.351 177.969 175.900 -0.471 0.000 1.179 191 Y CA 0.192 57.815 58.100 -0.795 0.000 1.242 191 Y CB -0.096 37.988 38.460 -0.626 0.000 1.126 191 Y HN 0.442 nan 8.280 nan 0.000 0.524 192 S N -0.988 114.540 115.700 -0.287 0.000 2.383 192 S HA -0.218 4.252 4.470 -0.000 0.000 0.229 192 S C 1.103 175.820 174.600 0.195 0.000 1.030 192 S CA 1.676 59.908 58.200 0.053 0.000 1.002 192 S CB -0.359 62.857 63.200 0.028 0.000 0.829 192 S HN 0.453 nan 8.310 nan 0.000 0.467 193 H N 0.630 119.646 119.070 -0.089 0.000 2.586 193 H HA 0.391 4.946 4.556 -0.000 0.000 0.273 193 H C 1.784 177.047 175.328 -0.109 0.000 0.997 193 H CA 0.263 56.263 56.048 -0.079 0.000 1.177 193 H CB -0.701 29.005 29.762 -0.092 0.000 1.471 193 H HN 0.375 nan 8.280 nan 0.000 0.538 194 T N 0.638 115.151 114.554 -0.068 0.000 2.708 194 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 194 T C 2.081 176.692 174.700 -0.148 0.000 1.037 194 T CA 1.712 63.685 62.100 -0.211 0.000 1.146 194 T CB -0.052 68.542 68.868 -0.458 0.000 0.865 194 T HN 0.358 nan 8.240 nan 0.000 0.435 195 N N 1.075 119.743 118.700 -0.054 0.000 2.120 195 N HA -0.126 4.614 4.740 -0.000 0.000 0.188 195 N C 1.940 177.517 175.510 0.112 0.000 1.024 195 N CA 1.538 54.654 53.050 0.110 0.000 0.852 195 N CB -0.083 38.528 38.487 0.206 0.000 1.003 195 N HN 0.654 nan 8.380 nan 0.000 0.424 196 E N -0.493 119.754 120.200 0.079 0.000 2.150 196 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 196 E C 1.877 178.534 176.600 0.095 0.000 0.985 196 E CA 1.150 57.596 56.400 0.076 0.000 0.814 196 E CB -0.293 29.424 29.700 0.027 0.000 0.752 196 E HN 0.389 nan 8.360 nan 0.000 0.466 197 A N 1.814 124.672 122.820 0.063 0.000 1.873 197 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 197 A C 2.561 180.249 177.584 0.174 0.000 1.186 197 A CA 1.301 53.388 52.037 0.084 0.000 0.616 197 A CB -0.771 18.242 19.000 0.021 0.000 0.823 197 A HN 0.163 nan 8.150 nan 0.000 0.442 198 V N -0.265 119.730 119.914 0.136 0.000 2.332 198 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 198 V C 2.547 178.744 176.094 0.173 0.000 1.055 198 V CA 2.072 64.474 62.300 0.169 0.000 1.038 198 V CB -0.856 31.101 31.823 0.223 0.000 0.651 198 V HN 0.359 nan 8.190 nan 0.000 0.450 199 V N -0.743 119.273 119.914 0.170 0.000 2.358 199 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 199 V C 2.223 178.417 176.094 0.166 0.000 1.047 199 V CA 2.381 64.767 62.300 0.143 0.000 1.035 199 V CB -0.783 31.118 31.823 0.129 0.000 0.658 199 V HN 0.712 nan 8.190 nan 0.000 0.452 200 Y N 0.743 121.102 120.300 0.099 0.000 2.128 200 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 200 Y C 2.327 178.358 175.900 0.220 0.000 1.154 200 Y CA 2.118 60.309 58.100 0.151 0.000 1.149 200 Y CB -0.477 38.038 38.460 0.091 0.000 0.976 200 Y HN 0.039 nan 8.280 nan 0.000 0.505 201 V N 1.650 121.628 119.914 0.107 0.000 2.261 201 V HA -0.346 3.773 4.120 -0.000 0.000 0.246 201 V C 2.190 178.277 176.094 -0.012 0.000 1.047 201 V CA 2.369 64.654 62.300 -0.026 0.000 1.015 201 V CB -0.777 31.124 31.823 0.130 0.000 0.642 201 V HN 0.537 nan 8.190 nan 0.000 0.446 202 N N -0.209 118.521 118.700 0.050 0.000 2.244 202 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 202 N C 1.827 177.349 175.510 0.020 0.000 1.016 202 N CA 1.424 54.506 53.050 0.053 0.000 0.866 202 N CB -0.055 38.472 38.487 0.067 0.000 0.980 202 N HN 0.410 nan 8.380 nan 0.000 0.430 203 V N 1.188 121.090 119.914 -0.019 0.000 2.427 203 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 203 V C 1.613 177.594 176.094 -0.189 0.000 1.051 203 V CA 1.861 64.105 62.300 -0.094 0.000 1.048 203 V CB -0.420 31.329 31.823 -0.122 0.000 0.666 203 V HN 0.250 nan 8.190 nan 0.000 0.456 204 H N -0.414 118.528 119.070 -0.213 0.000 2.389 204 H HA 0.017 4.573 4.556 -0.000 0.000 0.299 204 H C 2.137 177.372 175.328 -0.156 0.000 1.081 204 H CA 2.032 57.946 56.048 -0.223 0.000 1.345 204 H CB -0.135 29.404 29.762 -0.371 0.000 1.393 204 H HN 0.361 nan 8.280 nan 0.000 0.520 205 L N -0.301 120.921 121.223 -0.002 0.000 2.056 205 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 205 L C 2.683 179.580 176.870 0.046 0.000 1.078 205 L CA 0.833 55.671 54.840 -0.003 0.000 0.749 205 L CB -0.484 41.646 42.059 0.118 0.000 0.901 205 L HN 0.352 nan 8.230 nan 0.000 0.433 206 A N 0.140 122.999 122.820 0.065 0.000 1.883 206 A HA -0.291 4.028 4.320 -0.000 0.000 0.217 206 A C 2.175 179.759 177.584 0.000 0.000 1.186 206 A CA 2.166 54.252 52.037 0.081 0.000 0.624 206 A CB -0.520 18.528 19.000 0.079 0.000 0.822 206 A HN 0.424 nan 8.150 nan 0.000 0.444 207 E N -0.070 120.099 120.200 -0.053 0.000 2.072 207 E HA -0.019 4.331 4.350 -0.000 0.000 0.191 207 E C 1.988 178.529 176.600 -0.098 0.000 0.985 207 E CA 1.639 57.996 56.400 -0.071 0.000 0.801 207 E CB -0.857 28.777 29.700 -0.108 0.000 0.750 207 E HN 0.380 nan 8.360 nan 0.000 0.452 208 G N -0.805 107.907 108.800 -0.146 0.000 2.418 208 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 208 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 208 G C 1.373 176.098 174.900 -0.291 0.000 1.158 208 G CA 1.008 45.975 45.100 -0.221 0.000 0.771 208 G HN 0.378 nan 8.290 nan 0.000 0.545 209 Y N 0.797 120.893 120.300 -0.340 0.000 2.242 209 Y HA -0.033 4.517 4.550 -0.000 0.000 0.291 209 Y C 2.870 178.484 175.900 -0.476 0.000 1.137 209 Y CA 1.071 58.797 58.100 -0.624 0.000 1.181 209 Y CB 0.195 37.797 38.460 -1.430 0.000 0.989 209 Y HN -0.013 nan 8.280 nan 0.000 0.527 210 K N 0.659 120.994 120.400 -0.109 0.000 2.147 210 K HA -0.171 4.148 4.320 -0.000 0.000 0.205 210 K C 1.325 177.948 176.600 0.039 0.000 1.049 210 K CA 1.284 57.618 56.287 0.078 0.000 0.936 210 K CB -0.333 32.217 32.500 0.083 0.000 0.722 210 K HN 0.525 nan 8.250 nan 0.000 0.446 211 E N 0.102 120.289 120.200 -0.021 0.000 2.511 211 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 211 E C 1.204 177.799 176.600 -0.009 0.000 1.066 211 E CA 0.892 57.280 56.400 -0.019 0.000 0.871 211 E CB 0.076 29.750 29.700 -0.043 0.000 0.863 211 E HN 0.372 nan 8.360 nan 0.000 0.520 212 T N -2.736 111.822 114.554 0.007 0.000 3.023 212 T HA 0.076 4.426 4.350 -0.000 0.000 0.253 212 T C 0.961 175.707 174.700 0.076 0.000 1.038 212 T CA -0.114 62.005 62.100 0.032 0.000 0.962 212 T CB 0.334 69.229 68.868 0.045 0.000 1.018 212 T HN 0.047 nan 8.240 nan 0.000 0.521 213 S N 0.000 115.761 115.700 0.102 0.000 2.498 213 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 213 S CA 0.000 58.268 58.200 0.113 0.000 1.107 213 S CB 0.000 63.313 63.200 0.189 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517