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 3pd8_1_C DATA FIRST_RESID -1 DATA SEQUENCE ANKTVVVTTI LESPYVMMKK NHEMLEGNER YEGYCVDLAA EIAKHCGFKY DATA SEQUENCE KLTIVGDGKY GARDADTKIW NGMVGELVYG KADIAIAPLT ITLVREEVID DATA SEQUENCE FSKPFMSLGI SIMIKKGTPI ESAEDLSKQT EIAYGTLDSG STKEFFRRSK DATA SEQUENCE IAVFDKMWTY MRSAEPSVFV RTTAEGVARV RKSKGKYAYL LESTMNEYIE DATA SEQUENCE QRKPcDTMKV GGNLDSKGYG IATPKGSSLG NAVNLAVLKL NEQGLLDKLK DATA SEQUENCE NKWWYDKGEc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 A HA 0.000 nan 4.320 nan 0.000 0.244 -1 A C 0.000 177.591 177.584 0.012 0.000 1.274 -1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 -1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 0 N N 2.073 120.785 118.700 0.020 0.000 2.036 0 N HA -0.067 4.673 4.740 0.000 0.000 0.288 0 N C -0.072 175.456 175.510 0.029 0.000 1.293 0 N CA 1.107 54.175 53.050 0.031 0.000 0.808 0 N CB 0.471 38.986 38.487 0.047 0.000 1.040 0 N HN 0.736 nan 8.380 nan 0.000 0.489 1 K N 1.071 121.487 120.400 0.026 0.000 2.318 1 K HA 0.289 4.609 4.320 0.000 0.000 0.249 1 K C -0.721 175.902 176.600 0.037 0.000 0.942 1 K CA -0.541 55.758 56.287 0.020 0.000 0.808 1 K CB 1.252 33.752 32.500 -0.000 0.000 1.189 1 K HN 0.294 nan 8.250 nan 0.000 0.428 2 T N 2.329 116.909 114.554 0.042 0.000 2.784 2 T HA 0.062 4.412 4.350 0.000 0.000 0.291 2 T C -0.046 174.687 174.700 0.056 0.000 0.942 2 T CA -0.301 61.841 62.100 0.071 0.000 1.161 2 T CB 0.292 69.190 68.868 0.050 0.000 0.885 2 T HN 0.243 nan 8.240 nan 0.000 0.534 3 V N 5.468 125.431 119.914 0.083 0.000 2.521 3 V HA 0.045 4.165 4.120 0.000 0.000 0.286 3 V C 0.634 176.766 176.094 0.063 0.000 1.034 3 V CA -0.383 61.906 62.300 -0.020 0.000 1.045 3 V CB 0.863 32.538 31.823 -0.248 0.000 0.974 3 V HN 0.643 nan 8.190 nan 0.000 0.480 4 V N 7.098 127.017 119.914 0.009 0.000 2.387 4 V HA 0.114 4.234 4.120 0.000 0.000 0.260 4 V C 0.262 176.365 176.094 0.016 0.000 1.054 4 V CA -0.138 62.179 62.300 0.028 0.000 0.967 4 V CB 1.047 32.873 31.823 0.005 0.000 1.036 4 V HN 0.619 nan 8.190 nan 0.000 0.481 5 V N 4.622 124.573 119.914 0.062 0.000 2.461 5 V HA 0.284 4.404 4.120 0.000 0.000 0.275 5 V C 0.576 176.662 176.094 -0.014 0.000 1.047 5 V CA -0.020 62.294 62.300 0.024 0.000 0.955 5 V CB 1.529 33.386 31.823 0.058 0.000 0.988 5 V HN 0.872 nan 8.190 nan 0.000 0.471 6 T N 3.923 118.451 114.554 -0.043 0.000 2.824 6 T HA 0.632 4.982 4.350 0.000 0.000 0.280 6 T C -0.265 174.384 174.700 -0.084 0.000 0.995 6 T CA 0.014 62.078 62.100 -0.061 0.000 1.009 6 T CB 1.342 70.178 68.868 -0.054 0.000 0.955 6 T HN 0.961 nan 8.240 nan 0.000 0.452 7 T N 3.496 117.979 114.554 -0.118 0.000 2.645 7 T HA 0.704 5.054 4.350 0.000 0.000 0.300 7 T C -1.783 172.807 174.700 -0.182 0.000 1.210 7 T CA -0.611 61.402 62.100 -0.144 0.000 1.034 7 T CB 1.099 69.871 68.868 -0.160 0.000 1.537 7 T HN 0.676 nan 8.240 nan 0.000 0.492 8 I N 0.981 121.430 120.570 -0.201 0.000 2.894 8 I HA 0.548 4.718 4.170 0.000 0.000 0.302 8 I C -1.409 174.611 176.117 -0.162 0.000 1.188 8 I CA -1.330 59.837 61.300 -0.223 0.000 1.014 8 I CB 1.878 39.648 38.000 -0.383 0.000 1.242 8 I HN 0.587 nan 8.210 nan 0.000 0.430 9 L N 5.333 126.484 121.223 -0.119 0.000 2.342 9 L HA 0.381 4.721 4.340 0.000 0.000 0.285 9 L C -0.744 176.116 176.870 -0.017 0.000 1.095 9 L CA 0.319 55.126 54.840 -0.054 0.000 0.843 9 L CB 0.219 42.270 42.059 -0.013 0.000 1.201 9 L HN 0.473 nan 8.230 nan 0.000 0.445 10 E N 2.048 122.253 120.200 0.009 0.000 2.349 10 E HA 0.249 4.599 4.350 0.000 0.000 0.290 10 E C -1.268 175.355 176.600 0.038 0.000 0.901 10 E CA -0.311 56.134 56.400 0.074 0.000 0.800 10 E CB 1.435 31.224 29.700 0.147 0.000 1.303 10 E HN 0.376 nan 8.360 nan 0.000 0.397 11 S N 5.620 121.278 115.700 -0.071 0.000 2.548 11 S HA 0.311 4.781 4.470 0.000 0.000 0.277 11 S C -1.953 172.175 174.600 -0.788 0.000 1.315 11 S CA -0.814 57.172 58.200 -0.357 0.000 1.050 11 S CB 0.953 64.026 63.200 -0.212 0.000 0.918 11 S HN 0.476 nan 8.310 nan 0.000 0.497 12 P HA 0.255 nan 4.420 nan 0.000 0.257 12 P C -0.301 176.488 177.300 -0.853 0.000 1.737 12 P CA -0.207 62.265 63.100 -1.046 0.000 1.130 12 P CB -0.087 30.872 31.700 -1.235 0.000 1.572 13 Y N -0.202 119.846 120.300 -0.420 0.000 2.176 13 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 13 Y C 1.372 177.096 175.900 -0.294 0.000 1.122 13 Y CA 0.934 58.883 58.100 -0.252 0.000 1.128 13 Y CB -0.038 38.355 38.460 -0.111 0.000 1.005 13 Y HN -0.227 nan 8.280 nan 0.000 0.509 14 V N 1.491 121.354 119.914 -0.085 0.000 2.567 14 V HA 0.346 4.466 4.120 0.000 0.000 0.298 14 V C -0.755 175.295 176.094 -0.074 0.000 1.047 14 V CA -0.842 61.388 62.300 -0.117 0.000 0.880 14 V CB 1.546 33.293 31.823 -0.127 0.000 1.009 14 V HN 0.099 nan 8.190 nan 0.000 0.429 15 M N 4.832 124.406 119.600 -0.042 0.000 2.457 15 M HA 0.621 5.101 4.480 0.000 0.000 0.300 15 M C -0.628 175.741 176.300 0.115 0.000 1.141 15 M CA -0.842 54.470 55.300 0.019 0.000 0.901 15 M CB 2.376 34.954 32.600 -0.037 0.000 1.687 15 M HN 0.591 nan 8.290 nan 0.000 0.449 16 M N 3.205 122.875 119.600 0.117 0.000 2.227 16 M HA 0.255 4.735 4.480 0.000 0.000 0.349 16 M C -0.613 175.676 176.300 -0.018 0.000 1.443 16 M CA 0.373 55.701 55.300 0.048 0.000 1.110 16 M CB 0.119 32.751 32.600 0.053 0.000 1.773 16 M HN 0.421 nan 8.290 nan 0.000 0.463 17 K N 3.925 124.250 120.400 -0.125 0.000 2.414 17 K HA 0.018 4.338 4.320 0.000 0.000 0.272 17 K C -0.147 176.438 176.600 -0.024 0.000 0.993 17 K CA -0.007 56.170 56.287 -0.183 0.000 0.964 17 K CB 0.315 32.433 32.500 -0.637 0.000 0.925 17 K HN 0.606 nan 8.250 nan 0.000 0.487 18 K N 2.122 122.547 120.400 0.041 0.000 2.524 18 K HA -0.164 4.156 4.320 0.000 0.000 0.279 18 K C -0.369 176.357 176.600 0.210 0.000 0.993 18 K CA 0.808 57.156 56.287 0.101 0.000 1.030 18 K CB -0.065 32.482 32.500 0.079 0.000 0.891 18 K HN 0.681 nan 8.250 nan 0.000 0.488 19 N N 1.969 120.744 118.700 0.126 0.000 2.708 19 N HA -0.229 4.511 4.740 0.000 0.000 0.251 19 N C -0.580 174.951 175.510 0.036 0.000 1.123 19 N CA 0.560 53.654 53.050 0.073 0.000 0.739 19 N CB -0.910 37.599 38.487 0.037 0.000 1.113 19 N HN 0.596 nan 8.380 nan 0.000 0.561 20 H N -0.692 118.352 119.070 -0.044 0.000 2.652 20 H HA 0.175 4.731 4.556 0.000 0.000 0.274 20 H C 1.232 176.504 175.328 -0.094 0.000 1.021 20 H CA 0.088 56.091 56.048 -0.074 0.000 1.187 20 H CB 0.514 30.215 29.762 -0.103 0.000 1.505 20 H HN 0.230 nan 8.280 nan 0.000 0.530 21 E N 0.267 120.479 120.200 0.019 0.000 2.097 21 E HA -0.181 4.170 4.350 0.000 0.000 0.196 21 E C 1.290 177.875 176.600 -0.024 0.000 1.000 21 E CA 1.336 57.730 56.400 -0.009 0.000 0.804 21 E CB -0.101 29.602 29.700 0.005 0.000 0.740 21 E HN 0.466 nan 8.360 nan 0.000 0.454 22 M N -0.058 119.521 119.600 -0.035 0.000 2.618 22 M HA 0.092 4.572 4.480 0.000 0.000 0.240 22 M C 0.224 176.496 176.300 -0.047 0.000 1.123 22 M CA 0.097 55.375 55.300 -0.036 0.000 1.060 22 M CB 0.235 32.813 32.600 -0.037 0.000 1.535 22 M HN -0.002 nan 8.290 nan 0.000 0.507 23 L N 0.118 121.302 121.223 -0.064 0.000 2.540 23 L HA 0.216 4.556 4.340 0.000 0.000 0.215 23 L C 0.565 177.411 176.870 -0.041 0.000 1.204 23 L CA -0.205 54.597 54.840 -0.063 0.000 0.841 23 L CB 0.394 42.403 42.059 -0.083 0.000 1.420 23 L HN 0.173 nan 8.230 nan 0.000 0.519 24 E N -1.245 118.937 120.200 -0.029 0.000 2.429 24 E HA 0.649 4.999 4.350 0.000 0.000 0.276 24 E C -0.457 176.143 176.600 -0.000 0.000 0.953 24 E CA -0.588 55.805 56.400 -0.011 0.000 0.787 24 E CB 1.893 31.591 29.700 -0.003 0.000 1.307 24 E HN 0.741 nan 8.360 nan 0.000 0.458 25 G N 1.352 110.166 108.800 0.025 0.000 2.782 25 G HA2 -0.275 3.685 3.960 0.000 0.000 0.228 25 G HA3 -0.275 3.685 3.960 0.000 0.000 0.228 25 G C 0.072 175.018 174.900 0.077 0.000 1.372 25 G CA 0.023 45.145 45.100 0.038 0.000 0.862 25 G HN 0.585 nan 8.290 nan 0.000 0.547 26 N N 0.336 119.088 118.700 0.086 0.000 2.309 26 N HA -0.073 4.667 4.740 0.000 0.000 0.182 26 N C 1.870 177.468 175.510 0.147 0.000 1.018 26 N CA 1.191 54.349 53.050 0.180 0.000 0.876 26 N CB -0.192 38.365 38.487 0.116 0.000 0.972 26 N HN 0.668 nan 8.380 nan 0.000 0.434 27 E N 1.557 121.794 120.200 0.062 0.000 2.401 27 E HA -0.116 4.234 4.350 0.000 0.000 0.199 27 E C 1.336 177.932 176.600 -0.008 0.000 1.023 27 E CA 0.360 56.788 56.400 0.047 0.000 0.859 27 E CB 0.112 29.846 29.700 0.057 0.000 0.780 27 E HN 0.360 nan 8.360 nan 0.000 0.523 28 R N -0.841 119.584 120.500 -0.125 0.000 2.120 28 R HA -0.101 4.239 4.340 0.000 0.000 0.234 28 R C 0.395 176.415 176.300 -0.467 0.000 1.123 28 R CA 0.928 56.828 56.100 -0.333 0.000 0.975 28 R CB -0.036 29.875 30.300 -0.648 0.000 0.866 28 R HN 0.084 nan 8.270 nan 0.000 0.446 29 Y N 0.573 120.860 120.300 -0.022 0.000 2.403 29 Y HA 0.253 4.803 4.550 0.000 0.000 0.323 29 Y C 0.322 176.183 175.900 -0.065 0.000 1.226 29 Y CA -1.146 56.925 58.100 -0.048 0.000 1.235 29 Y CB 0.966 39.408 38.460 -0.029 0.000 1.248 29 Y HN 0.036 nan 8.280 nan 0.000 0.489 30 E N 0.076 120.313 120.200 0.060 0.000 2.429 30 E HA 0.822 5.173 4.350 0.000 0.000 0.276 30 E C -0.696 175.682 176.600 -0.370 0.000 0.953 30 E CA -1.197 55.177 56.400 -0.043 0.000 0.787 30 E CB 2.591 32.348 29.700 0.095 0.000 1.307 30 E HN 0.888 nan 8.360 nan 0.000 0.458 31 G N 0.061 108.323 108.800 -0.897 0.000 2.361 31 G HA2 -0.159 3.801 3.960 0.000 0.000 0.331 31 G HA3 -0.159 3.801 3.960 0.000 0.000 0.331 31 G C -0.471 173.654 174.900 -1.291 0.000 1.324 31 G CA -0.318 43.778 45.100 -1.674 0.000 0.984 31 G HN 0.640 nan 8.290 nan 0.000 0.586 32 Y N -0.066 119.429 120.300 -1.342 0.000 2.069 32 Y HA -0.243 4.307 4.550 0.000 0.000 0.278 32 Y C 3.078 178.861 175.900 -0.195 0.000 1.175 32 Y CA 3.378 61.182 58.100 -0.494 0.000 1.134 32 Y CB -0.461 37.926 38.460 -0.123 0.000 0.965 32 Y HN 0.585 nan 8.280 nan 0.000 0.498 33 C N -1.170 118.162 119.300 0.054 0.000 2.446 33 C HA -0.085 4.375 4.460 0.000 0.000 0.279 33 C C 2.752 177.657 174.990 -0.143 0.000 1.366 33 C CA 0.754 59.759 59.018 -0.022 0.000 1.763 33 C CB -1.146 26.635 27.740 0.068 0.000 1.929 33 C HN 0.521 nan 8.230 nan 0.000 0.509 34 V N 1.341 121.168 119.914 -0.145 0.000 2.295 34 V HA -0.207 3.914 4.120 0.000 0.000 0.246 34 V C 2.135 178.192 176.094 -0.061 0.000 1.049 34 V CA 2.231 64.484 62.300 -0.080 0.000 1.024 34 V CB -0.693 31.107 31.823 -0.039 0.000 0.648 34 V HN 0.438 nan 8.190 nan 0.000 0.447 35 D N -0.048 120.306 120.400 -0.077 0.000 2.104 35 D HA -0.158 4.482 4.640 0.000 0.000 0.194 35 D C 1.968 178.189 176.300 -0.132 0.000 0.994 35 D CA 1.216 55.196 54.000 -0.033 0.000 0.830 35 D CB -0.428 40.408 40.800 0.060 0.000 0.959 35 D HN 0.319 nan 8.370 nan 0.000 0.452 36 L N 0.910 121.972 121.223 -0.268 0.000 2.042 36 L HA -0.136 4.205 4.340 0.000 0.000 0.210 36 L C 2.092 178.813 176.870 -0.248 0.000 1.076 36 L CA 1.961 56.612 54.840 -0.315 0.000 0.749 36 L CB -0.833 40.947 42.059 -0.464 0.000 0.893 36 L HN -0.001 nan 8.230 nan 0.000 0.432 37 A N -0.707 121.961 122.820 -0.254 0.000 1.933 37 A HA -0.086 4.235 4.320 0.000 0.000 0.218 37 A C 2.443 179.777 177.584 -0.416 0.000 1.175 37 A CA 1.736 53.556 52.037 -0.361 0.000 0.628 37 A CB -1.105 17.651 19.000 -0.407 0.000 0.814 37 A HN 0.584 nan 8.150 nan 0.000 0.444 38 A N -0.547 122.166 122.820 -0.178 0.000 1.902 38 A HA -0.137 4.183 4.320 0.000 0.000 0.217 38 A C 1.996 179.549 177.584 -0.052 0.000 1.181 38 A CA 1.631 53.660 52.037 -0.014 0.000 0.623 38 A CB -0.377 18.675 19.000 0.086 0.000 0.818 38 A HN 0.460 nan 8.150 nan 0.000 0.443 39 E N -0.106 120.061 120.200 -0.054 0.000 2.047 39 E HA -0.127 4.223 4.350 0.000 0.000 0.191 39 E C 2.078 178.712 176.600 0.057 0.000 0.987 39 E CA 0.836 57.256 56.400 0.033 0.000 0.799 39 E CB -0.323 29.379 29.700 0.003 0.000 0.752 39 E HN 0.525 nan 8.360 nan 0.000 0.449 40 I N 1.153 121.673 120.570 -0.082 0.000 2.163 40 I HA -0.234 3.936 4.170 0.000 0.000 0.243 40 I C 2.425 178.450 176.117 -0.153 0.000 1.085 40 I CA 1.208 62.465 61.300 -0.072 0.000 1.347 40 I CB -1.431 36.523 38.000 -0.078 0.000 1.044 40 I HN -0.046 nan 8.210 nan 0.000 0.408 41 A N 0.363 122.933 122.820 -0.417 0.000 1.969 41 A HA -0.228 4.092 4.320 0.000 0.000 0.218 41 A C 2.446 179.724 177.584 -0.510 0.000 1.169 41 A CA 1.657 53.108 52.037 -0.978 0.000 0.635 41 A CB -0.508 17.951 19.000 -0.901 0.000 0.810 41 A HN 0.384 nan 8.150 nan 0.000 0.445 42 K N -0.972 119.296 120.400 -0.220 0.000 2.026 42 K HA -0.195 4.125 4.320 0.000 0.000 0.208 42 K C 1.914 178.410 176.600 -0.172 0.000 1.048 42 K CA 1.645 57.834 56.287 -0.164 0.000 0.929 42 K CB -0.307 32.116 32.500 -0.129 0.000 0.713 42 K HN 0.685 nan 8.250 nan 0.000 0.439 43 H N -1.168 117.840 119.070 -0.102 0.000 2.470 43 H HA -0.026 4.530 4.556 0.000 0.000 0.289 43 H C 1.858 177.174 175.328 -0.020 0.000 1.033 43 H CA 1.210 57.230 56.048 -0.048 0.000 1.331 43 H CB 0.222 29.966 29.762 -0.030 0.000 1.414 43 H HN 0.327 nan 8.280 nan 0.000 0.545 44 C N -0.174 119.174 119.300 0.081 0.000 2.799 44 C HA 0.271 4.731 4.460 0.000 0.000 0.267 44 C C 1.562 176.644 174.990 0.155 0.000 1.257 44 C CA 0.529 59.639 59.018 0.153 0.000 1.702 44 C CB -0.365 27.564 27.740 0.314 0.000 1.934 44 C HN 0.784 nan 8.230 nan 0.000 0.594 45 G N 1.755 110.560 108.800 0.008 0.000 2.291 45 G HA2 -0.203 3.757 3.960 0.000 0.000 0.271 45 G HA3 -0.203 3.757 3.960 0.000 0.000 0.271 45 G C -0.382 174.593 174.900 0.126 0.000 1.099 45 G CA 0.442 45.558 45.100 0.027 0.000 0.919 45 G HN 0.799 nan 8.290 nan 0.000 0.496 46 F N -1.975 118.014 119.950 0.064 0.000 2.643 46 F HA 0.881 5.408 4.527 0.000 0.000 0.314 46 F C -0.322 175.552 175.800 0.123 0.000 1.096 46 F CA -2.267 55.778 58.000 0.075 0.000 0.953 46 F CB 1.170 40.212 39.000 0.069 0.000 1.345 46 F HN 0.029 nan 8.300 nan 0.000 0.468 47 K N 1.327 121.955 120.400 0.381 0.000 2.110 47 K HA 0.532 4.852 4.320 0.000 0.000 0.263 47 K C -1.637 175.244 176.600 0.469 0.000 0.975 47 K CA -0.784 55.651 56.287 0.248 0.000 0.895 47 K CB 1.679 34.228 32.500 0.083 0.000 1.060 47 K HN 0.795 nan 8.250 nan 0.000 0.448 48 Y N -1.285 119.150 120.300 0.225 0.000 2.588 48 Y HA 0.521 5.071 4.550 0.000 0.000 0.343 48 Y C -1.141 174.829 175.900 0.117 0.000 1.065 48 Y CA -1.352 56.884 58.100 0.227 0.000 1.038 48 Y CB 1.350 40.012 38.460 0.337 0.000 1.297 48 Y HN 0.319 nan 8.280 nan 0.000 0.467 49 K N 3.334 123.863 120.400 0.214 0.000 2.413 49 K HA 0.523 4.843 4.320 0.000 0.000 0.257 49 K C -1.674 175.048 176.600 0.205 0.000 0.946 49 K CA -0.625 55.740 56.287 0.131 0.000 0.823 49 K CB 1.166 33.709 32.500 0.072 0.000 1.109 49 K HN 0.926 nan 8.250 nan 0.000 0.427 50 L N 4.021 125.373 121.223 0.214 0.000 2.360 50 L HA 0.236 4.576 4.340 0.000 0.000 0.276 50 L C 0.266 177.160 176.870 0.040 0.000 1.121 50 L CA -0.066 54.846 54.840 0.120 0.000 0.845 50 L CB 0.924 43.048 42.059 0.109 0.000 1.143 50 L HN 0.788 nan 8.230 nan 0.000 0.452 51 T N 0.852 115.386 114.554 -0.034 0.000 2.912 51 T HA 0.545 4.895 4.350 0.000 0.000 0.299 51 T C -0.452 174.185 174.700 -0.105 0.000 1.052 51 T CA -0.877 61.200 62.100 -0.037 0.000 0.996 51 T CB 1.736 70.606 68.868 0.002 0.000 1.070 51 T HN 0.141 nan 8.240 nan 0.000 0.465 52 I N 3.263 123.776 120.570 -0.095 0.000 2.371 52 I HA 0.207 4.377 4.170 0.000 0.000 0.290 52 I C 1.102 177.177 176.117 -0.071 0.000 1.028 52 I CA -0.995 60.238 61.300 -0.113 0.000 1.345 52 I CB 1.104 39.058 38.000 -0.078 0.000 1.407 52 I HN 0.699 nan 8.210 nan 0.000 0.501 53 V N 7.840 127.699 119.914 -0.092 0.000 2.625 53 V HA -0.005 4.115 4.120 0.000 0.000 0.305 53 V C 1.628 177.695 176.094 -0.045 0.000 1.055 53 V CA 0.918 63.176 62.300 -0.070 0.000 1.209 53 V CB 0.889 32.651 31.823 -0.101 0.000 0.877 53 V HN 1.039 nan 8.190 nan 0.000 0.489 54 G N 4.971 113.759 108.800 -0.019 0.000 2.450 54 G HA2 -0.210 3.750 3.960 0.000 0.000 0.220 54 G HA3 -0.210 3.750 3.960 0.000 0.000 0.220 54 G C 0.850 175.748 174.900 -0.004 0.000 1.130 54 G CA 0.872 45.968 45.100 -0.005 0.000 0.760 54 G HN 1.004 nan 8.290 nan 0.000 0.557 55 D N -1.236 119.162 120.400 -0.003 0.000 2.363 55 D HA 0.234 4.874 4.640 0.000 0.000 0.214 55 D C 1.619 177.913 176.300 -0.009 0.000 1.093 55 D CA 0.309 54.311 54.000 0.003 0.000 0.837 55 D CB -0.532 40.280 40.800 0.020 0.000 0.948 55 D HN 0.415 nan 8.370 nan 0.000 0.507 56 G N 0.389 109.167 108.800 -0.037 0.000 2.168 56 G HA2 -0.332 3.628 3.960 0.000 0.000 0.257 56 G HA3 -0.332 3.628 3.960 0.000 0.000 0.257 56 G C 0.092 174.933 174.900 -0.098 0.000 0.997 56 G CA 0.610 45.670 45.100 -0.066 0.000 0.708 56 G HN 0.507 nan 8.290 nan 0.000 0.520 57 K N -1.662 118.687 120.400 -0.084 0.000 2.221 57 K HA 0.624 4.944 4.320 0.000 0.000 0.243 57 K C 0.609 177.139 176.600 -0.117 0.000 0.968 57 K CA -1.084 55.175 56.287 -0.048 0.000 0.846 57 K CB 1.172 33.705 32.500 0.055 0.000 1.141 57 K HN -0.011 nan 8.250 nan 0.000 0.434 58 Y N 0.518 120.856 120.300 0.063 0.000 2.176 58 Y HA 0.076 4.626 4.550 0.000 0.000 0.291 58 Y C 1.126 177.087 175.900 0.102 0.000 1.122 58 Y CA 1.186 59.324 58.100 0.063 0.000 1.128 58 Y CB 0.446 38.944 38.460 0.062 0.000 1.005 58 Y HN 0.797 nan 8.280 nan 0.000 0.509 59 G N -0.739 108.243 108.800 0.303 0.000 2.404 59 G HA2 0.485 4.445 3.960 0.000 0.000 0.230 59 G HA3 0.485 4.445 3.960 0.000 0.000 0.230 59 G C -1.594 173.552 174.900 0.411 0.000 1.516 59 G CA -0.501 44.795 45.100 0.327 0.000 1.026 59 G HN 0.454 nan 8.290 nan 0.000 0.660 60 A N 2.511 125.530 122.820 0.332 0.000 2.569 60 A HA 0.953 5.273 4.320 0.000 0.000 0.290 60 A C -0.468 176.937 177.584 -0.299 0.000 1.136 60 A CA -0.881 51.215 52.037 0.097 0.000 0.710 60 A CB 1.914 20.925 19.000 0.018 0.000 1.303 60 A HN 0.866 nan 8.150 nan 0.000 0.413 61 R N 1.526 121.522 120.500 -0.840 0.000 2.265 61 R HA 0.187 4.527 4.340 0.000 0.000 0.328 61 R C -1.218 174.799 176.300 -0.472 0.000 0.969 61 R CA -0.429 55.048 56.100 -1.039 0.000 0.832 61 R CB 0.878 30.145 30.300 -1.723 0.000 1.139 61 R HN 0.910 nan 8.270 nan 0.000 0.457 62 D N 3.324 123.553 120.400 -0.286 0.000 2.487 62 D HA -0.031 4.609 4.640 0.000 0.000 0.243 62 D C 0.828 177.036 176.300 -0.154 0.000 1.154 62 D CA 0.322 54.226 54.000 -0.161 0.000 0.876 62 D CB 1.378 42.123 40.800 -0.091 0.000 1.161 62 D HN 0.625 nan 8.370 nan 0.000 0.478 63 A N 4.185 126.934 122.820 -0.118 0.000 1.933 63 A HA -0.223 4.097 4.320 0.000 0.000 0.218 63 A C 1.804 179.348 177.584 -0.065 0.000 1.175 63 A CA 1.779 53.760 52.037 -0.093 0.000 0.628 63 A CB -0.160 18.803 19.000 -0.063 0.000 0.814 63 A HN 0.690 nan 8.150 nan 0.000 0.444 64 D N -0.998 119.371 120.400 -0.052 0.000 2.146 64 D HA -0.112 4.529 4.640 0.000 0.000 0.209 64 D C 2.186 178.466 176.300 -0.034 0.000 0.973 64 D CA 2.320 56.299 54.000 -0.035 0.000 0.860 64 D CB -0.369 40.416 40.800 -0.026 0.000 1.015 64 D HN 0.396 nan 8.370 nan 0.000 0.465 65 T N -2.071 112.460 114.554 -0.038 0.000 3.085 65 T HA -0.004 4.346 4.350 0.000 0.000 0.263 65 T C 0.947 175.632 174.700 -0.026 0.000 1.127 65 T CA 0.609 62.691 62.100 -0.028 0.000 1.103 65 T CB -0.129 68.723 68.868 -0.027 0.000 0.921 65 T HN 0.042 nan 8.240 nan 0.000 0.510 66 K N 0.210 120.577 120.400 -0.055 0.000 3.274 66 K HA -0.122 4.198 4.320 0.000 0.000 0.300 66 K C -0.085 176.490 176.600 -0.042 0.000 1.230 66 K CA 0.531 56.779 56.287 -0.066 0.000 0.884 66 K CB -2.451 30.042 32.500 -0.011 0.000 1.242 66 K HN 0.613 nan 8.250 nan 0.000 0.467 67 I N 0.203 120.755 120.570 -0.030 0.000 2.385 67 I HA 0.195 4.365 4.170 0.000 0.000 0.294 67 I C 0.525 176.683 176.117 0.068 0.000 0.988 67 I CA -0.751 60.606 61.300 0.096 0.000 1.265 67 I CB 0.682 38.719 38.000 0.062 0.000 1.388 67 I HN -0.047 nan 8.210 nan 0.000 0.480 68 W N 5.956 127.391 121.300 0.225 0.000 2.316 68 W HA 0.213 4.873 4.660 0.000 0.000 0.311 68 W C 0.410 177.033 176.519 0.174 0.000 1.217 68 W CA -0.157 57.275 57.345 0.146 0.000 1.199 68 W CB 0.757 30.246 29.460 0.048 0.000 1.202 68 W HN 0.509 nan 8.180 nan 0.000 0.528 69 N N 1.805 120.709 118.700 0.340 0.000 2.671 69 N HA 0.785 5.525 4.740 0.000 0.000 0.303 69 N C 0.548 176.188 175.510 0.216 0.000 1.277 69 N CA 0.065 53.253 53.050 0.230 0.000 0.933 69 N CB 0.036 38.604 38.487 0.136 0.000 1.190 69 N HN 0.694 nan 8.380 nan 0.000 0.600 70 G N -0.826 108.053 108.800 0.132 0.000 2.641 70 G HA2 -0.306 3.654 3.960 0.000 0.000 0.254 70 G HA3 -0.306 3.654 3.960 0.000 0.000 0.254 70 G C 0.677 175.612 174.900 0.058 0.000 1.315 70 G CA 0.451 45.599 45.100 0.081 0.000 0.907 70 G HN 0.682 nan 8.290 nan 0.000 0.572 71 M N -0.503 119.105 119.600 0.012 0.000 2.144 71 M HA -0.153 4.327 4.480 0.000 0.000 0.260 71 M C 2.750 179.036 176.300 -0.022 0.000 1.067 71 M CA 2.189 57.481 55.300 -0.014 0.000 1.095 71 M CB -0.637 31.946 32.600 -0.029 0.000 1.365 71 M HN 0.419 nan 8.290 nan 0.000 0.406 72 V N 0.209 120.127 119.914 0.007 0.000 2.255 72 V HA -0.219 3.901 4.120 0.000 0.000 0.247 72 V C 2.612 178.624 176.094 -0.136 0.000 1.051 72 V CA 2.269 64.504 62.300 -0.109 0.000 1.018 72 V CB -1.827 29.939 31.823 -0.094 0.000 0.641 72 V HN 0.628 nan 8.190 nan 0.000 0.445 73 G N -0.569 108.263 108.800 0.055 0.000 2.469 73 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 73 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 73 G C 1.460 176.401 174.900 0.069 0.000 1.136 73 G CA 0.971 46.146 45.100 0.125 0.000 0.759 73 G HN 0.594 nan 8.290 nan 0.000 0.562 74 E N -0.045 120.184 120.200 0.049 0.000 2.153 74 E HA -0.030 4.320 4.350 0.000 0.000 0.194 74 E C 2.576 179.151 176.600 -0.041 0.000 0.988 74 E CA 0.443 56.863 56.400 0.033 0.000 0.811 74 E CB -0.143 29.564 29.700 0.012 0.000 0.746 74 E HN 0.428 nan 8.360 nan 0.000 0.466 75 L N 0.406 121.557 121.223 -0.119 0.000 2.072 75 L HA -0.131 4.210 4.340 0.000 0.000 0.205 75 L C 2.474 179.204 176.870 -0.233 0.000 1.079 75 L CA 0.568 55.304 54.840 -0.172 0.000 0.752 75 L CB -0.269 41.657 42.059 -0.222 0.000 0.906 75 L HN 0.016 nan 8.230 nan 0.000 0.436 76 V N -1.174 118.522 119.914 -0.364 0.000 2.427 76 V HA -0.272 3.848 4.120 0.000 0.000 0.248 76 V C 1.555 177.339 176.094 -0.516 0.000 1.051 76 V CA 1.617 63.587 62.300 -0.550 0.000 1.048 76 V CB -0.556 30.757 31.823 -0.849 0.000 0.666 76 V HN 0.378 nan 8.190 nan 0.000 0.456 77 Y N 0.060 120.338 120.300 -0.037 0.000 2.524 77 Y HA 0.505 5.055 4.550 0.000 0.000 0.266 77 Y C 1.793 177.678 175.900 -0.024 0.000 1.180 77 Y CA 0.005 58.095 58.100 -0.016 0.000 1.244 77 Y CB -0.020 38.444 38.460 0.007 0.000 1.125 77 Y HN 0.268 nan 8.280 nan 0.000 0.524 78 G N 0.092 108.913 108.800 0.034 0.000 2.179 78 G HA2 -0.395 3.565 3.960 0.000 0.000 0.260 78 G HA3 -0.395 3.565 3.960 0.000 0.000 0.260 78 G C 1.273 176.182 174.900 0.016 0.000 0.977 78 G CA 0.591 45.697 45.100 0.010 0.000 0.641 78 G HN 0.360 nan 8.290 nan 0.000 0.533 79 K N 0.241 120.663 120.400 0.038 0.000 2.442 79 K HA 0.509 4.829 4.320 0.000 0.000 0.198 79 K C 1.142 177.742 176.600 0.000 0.000 1.042 79 K CA 1.343 57.647 56.287 0.028 0.000 0.958 79 K CB 0.046 32.576 32.500 0.050 0.000 0.766 79 K HN 1.158 nan 8.250 nan 0.000 0.474 80 A N -0.607 122.199 122.820 -0.022 0.000 2.612 80 A HA 0.307 4.627 4.320 0.000 0.000 0.293 80 A C -0.848 176.697 177.584 -0.066 0.000 1.075 80 A CA -0.793 51.221 52.037 -0.038 0.000 0.680 80 A CB 1.000 19.977 19.000 -0.039 0.000 1.279 80 A HN 0.028 nan 8.150 nan 0.000 0.411 81 D N -0.026 120.329 120.400 -0.075 0.000 2.301 81 D HA 0.210 4.850 4.640 0.000 0.000 0.206 81 D C 0.183 176.406 176.300 -0.129 0.000 0.979 81 D CA 1.233 55.167 54.000 -0.109 0.000 0.874 81 D CB 0.819 41.540 40.800 -0.132 0.000 0.968 81 D HN 0.475 nan 8.370 nan 0.000 0.510 82 I N -0.252 120.253 120.570 -0.108 0.000 2.828 82 I HA 0.408 4.578 4.170 0.000 0.000 0.295 82 I C -2.034 174.039 176.117 -0.073 0.000 1.459 82 I CA -0.783 60.457 61.300 -0.100 0.000 1.015 82 I CB 2.127 40.063 38.000 -0.107 0.000 1.345 82 I HN -0.194 nan 8.210 nan 0.000 0.449 83 A N 7.774 130.557 122.820 -0.061 0.000 2.318 83 A HA 0.813 5.133 4.320 0.000 0.000 0.317 83 A C -1.028 176.555 177.584 -0.002 0.000 1.159 83 A CA -0.406 51.609 52.037 -0.036 0.000 0.799 83 A CB 0.717 19.698 19.000 -0.030 0.000 1.194 83 A HN 0.563 nan 8.150 nan 0.000 0.479 84 I N 2.520 123.072 120.570 -0.030 0.000 2.537 84 I HA 0.581 4.751 4.170 0.000 0.000 0.276 84 I C 0.158 176.246 176.117 -0.047 0.000 1.063 84 I CA 0.090 61.361 61.300 -0.048 0.000 1.144 84 I CB 1.115 39.044 38.000 -0.118 0.000 1.252 84 I HN 0.777 nan 8.210 nan 0.000 0.480 85 A N 6.963 129.793 122.820 0.017 0.000 2.586 85 A HA 0.724 5.044 4.320 0.000 0.000 0.290 85 A C -2.784 174.740 177.584 -0.101 0.000 1.086 85 A CA -1.045 50.965 52.037 -0.046 0.000 0.665 85 A CB 1.403 20.375 19.000 -0.046 0.000 1.279 85 A HN 0.295 nan 8.150 nan 0.000 0.423 86 P HA 0.207 nan 4.420 nan 0.000 0.235 86 P C -0.677 176.068 177.300 -0.925 0.000 1.720 86 P CA 0.245 62.518 63.100 -1.377 0.000 1.003 86 P CB -0.501 30.096 31.700 -1.839 0.000 1.968 87 L N 1.715 122.772 121.223 -0.277 0.000 2.265 87 L HA 0.314 4.654 4.340 0.000 0.000 0.288 87 L C 0.120 177.041 176.870 0.084 0.000 1.058 87 L CA 0.162 55.031 54.840 0.048 0.000 0.809 87 L CB 0.861 43.079 42.059 0.265 0.000 1.179 87 L HN -0.080 nan 8.230 nan 0.000 0.429 88 T N 6.543 121.124 114.554 0.045 0.000 2.794 88 T HA 0.373 4.723 4.350 0.000 0.000 0.296 88 T C 0.493 175.003 174.700 -0.317 0.000 0.949 88 T CA -0.062 62.006 62.100 -0.052 0.000 1.101 88 T CB 0.004 68.837 68.868 -0.060 0.000 0.905 88 T HN 0.404 nan 8.240 nan 0.000 0.516 89 I N 4.696 124.890 120.570 -0.626 0.000 2.581 89 I HA 0.169 4.339 4.170 0.000 0.000 0.285 89 I C 1.210 177.117 176.117 -0.351 0.000 1.129 89 I CA 0.152 60.905 61.300 -0.913 0.000 1.397 89 I CB -0.036 37.480 38.000 -0.806 0.000 1.399 89 I HN 0.702 nan 8.210 nan 0.000 0.537 90 T N 2.644 117.115 114.554 -0.140 0.000 2.865 90 T HA 0.357 4.707 4.350 0.000 0.000 0.294 90 T C 0.409 175.151 174.700 0.070 0.000 1.119 90 T CA -0.912 61.183 62.100 -0.009 0.000 1.007 90 T CB 1.652 70.550 68.868 0.050 0.000 1.225 90 T HN 0.357 nan 8.240 nan 0.000 0.515 91 L N 2.042 123.300 121.223 0.059 0.000 2.027 91 L HA 0.056 4.396 4.340 0.000 0.000 0.206 91 L C 2.631 179.567 176.870 0.110 0.000 1.074 91 L CA 2.381 57.264 54.840 0.070 0.000 0.745 91 L CB -0.947 41.137 42.059 0.042 0.000 0.898 91 L HN 0.770 nan 8.230 nan 0.000 0.433 92 V N -2.402 117.600 119.914 0.147 0.000 2.594 92 V HA -0.189 3.931 4.120 0.000 0.000 0.253 92 V C 2.546 178.791 176.094 0.252 0.000 1.069 92 V CA 1.768 64.209 62.300 0.235 0.000 1.082 92 V CB -1.041 30.959 31.823 0.296 0.000 0.680 92 V HN 0.468 nan 8.190 nan 0.000 0.469 93 R N 0.529 121.147 120.500 0.196 0.000 2.062 93 R HA -0.055 4.285 4.340 0.000 0.000 0.226 93 R C 2.427 178.721 176.300 -0.011 0.000 1.125 93 R CA 1.473 57.594 56.100 0.035 0.000 0.966 93 R CB -0.428 30.020 30.300 0.248 0.000 0.861 93 R HN 0.596 nan 8.270 nan 0.000 0.433 94 E N 1.416 121.715 120.200 0.165 0.000 2.267 94 E HA -0.208 4.142 4.350 0.000 0.000 0.197 94 E C 1.284 177.885 176.600 0.001 0.000 0.998 94 E CA 1.369 57.839 56.400 0.117 0.000 0.830 94 E CB 0.064 29.871 29.700 0.177 0.000 0.751 94 E HN 0.332 nan 8.360 nan 0.000 0.491 95 E N -0.906 119.297 120.200 0.004 0.000 2.208 95 E HA -0.095 4.255 4.350 0.000 0.000 0.193 95 E C 1.790 178.348 176.600 -0.070 0.000 0.988 95 E CA 1.219 57.616 56.400 -0.005 0.000 0.828 95 E CB 0.324 30.055 29.700 0.052 0.000 0.763 95 E HN 0.399 nan 8.360 nan 0.000 0.478 96 V N -1.496 118.311 119.914 -0.178 0.000 3.635 96 V HA 0.277 4.397 4.120 0.000 0.000 0.266 96 V C 0.673 176.555 176.094 -0.354 0.000 1.316 96 V CA -0.272 61.856 62.300 -0.286 0.000 1.060 96 V CB -0.232 31.309 31.823 -0.470 0.000 0.820 96 V HN 0.105 nan 8.190 nan 0.000 0.447 97 I N -2.769 117.576 120.570 -0.374 0.000 3.074 97 I HA 0.714 4.884 4.170 0.000 0.000 0.310 97 I C -1.583 174.309 176.117 -0.376 0.000 1.153 97 I CA -0.867 60.189 61.300 -0.408 0.000 0.993 97 I CB 2.121 39.788 38.000 -0.555 0.000 1.237 97 I HN -0.207 nan 8.210 nan 0.000 0.443 98 D N 2.486 122.681 120.400 -0.341 0.000 2.225 98 D HA 0.483 5.123 4.640 0.000 0.000 0.248 98 D C -1.177 174.931 176.300 -0.320 0.000 1.096 98 D CA 0.391 54.248 54.000 -0.239 0.000 0.863 98 D CB 1.446 42.166 40.800 -0.135 0.000 1.156 98 D HN 0.250 nan 8.370 nan 0.000 0.450 99 F N 0.761 120.692 119.950 -0.032 0.000 2.469 99 F HA 0.218 4.745 4.527 0.000 0.000 0.332 99 F C 1.182 176.988 175.800 0.010 0.000 1.103 99 F CA -0.911 57.085 58.000 -0.007 0.000 0.979 99 F CB 1.351 40.345 39.000 -0.011 0.000 1.137 99 F HN 0.129 nan 8.300 nan 0.000 0.463 100 S N 2.034 117.897 115.700 0.271 0.000 2.596 100 S HA 0.301 4.771 4.470 0.000 0.000 0.260 100 S C -0.021 174.672 174.600 0.154 0.000 1.336 100 S CA -0.859 57.449 58.200 0.181 0.000 0.993 100 S CB 0.550 63.864 63.200 0.189 0.000 0.923 100 S HN 0.449 nan 8.310 nan 0.000 0.567 101 K N 2.210 122.669 120.400 0.099 0.000 2.518 101 K HA 0.211 4.531 4.320 0.000 0.000 0.276 101 K C -2.218 174.417 176.600 0.058 0.000 0.974 101 K CA -1.355 54.965 56.287 0.055 0.000 0.986 101 K CB -0.131 32.395 32.500 0.043 0.000 0.901 101 K HN 0.519 nan 8.250 nan 0.000 0.497 102 P HA -0.053 nan 4.420 nan 0.000 0.268 102 P C -0.123 177.164 177.300 -0.023 0.000 1.204 102 P CA 0.183 63.206 63.100 -0.128 0.000 0.768 102 P CB 0.254 31.830 31.700 -0.207 0.000 0.842 103 F N 0.819 120.815 119.950 0.076 0.000 2.727 103 F HA 0.519 5.046 4.527 0.000 0.000 0.302 103 F C 0.557 176.431 175.800 0.125 0.000 1.097 103 F CA -0.474 57.595 58.000 0.114 0.000 1.330 103 F CB 0.178 39.282 39.000 0.173 0.000 1.084 103 F HN 0.116 nan 8.300 nan 0.000 0.578 104 M N 0.507 119.940 119.600 -0.278 0.000 2.414 104 M HA 0.454 4.934 4.480 0.000 0.000 0.287 104 M C -1.531 174.534 176.300 -0.392 0.000 1.181 104 M CA -0.278 54.895 55.300 -0.212 0.000 0.933 104 M CB 2.062 34.621 32.600 -0.068 0.000 1.732 104 M HN -0.087 nan 8.290 nan 0.000 0.486 105 S N 4.846 120.362 115.700 -0.305 0.000 2.608 105 S HA 0.923 5.393 4.470 0.000 0.000 0.291 105 S C -1.027 173.348 174.600 -0.376 0.000 1.146 105 S CA -0.804 57.197 58.200 -0.331 0.000 1.043 105 S CB 1.570 64.642 63.200 -0.214 0.000 1.037 105 S HN 0.609 nan 8.310 nan 0.000 0.520 106 L N -1.172 119.817 121.223 -0.389 0.000 3.041 106 L HA 0.985 5.325 4.340 0.000 0.000 0.278 106 L C -0.592 176.104 176.870 -0.290 0.000 1.051 106 L CA -0.736 53.900 54.840 -0.340 0.000 0.957 106 L CB 0.891 42.688 42.059 -0.436 0.000 1.538 106 L HN 0.806 nan 8.230 nan 0.000 0.393 107 G N -0.004 108.653 108.800 -0.237 0.000 2.704 107 G HA2 0.630 4.590 3.960 0.000 0.000 0.293 107 G HA3 0.630 4.590 3.960 0.000 0.000 0.293 107 G C -1.169 173.587 174.900 -0.240 0.000 1.421 107 G CA -0.804 44.148 45.100 -0.246 0.000 0.870 107 G HN 0.661 nan 8.290 nan 0.000 0.492 108 I N 1.630 121.998 120.570 -0.337 0.000 2.710 108 I HA 0.316 4.487 4.170 0.000 0.000 0.286 108 I C 0.921 176.910 176.117 -0.214 0.000 1.181 108 I CA 0.624 61.730 61.300 -0.324 0.000 1.430 108 I CB 1.060 38.719 38.000 -0.567 0.000 1.367 108 I HN 0.632 nan 8.210 nan 0.000 0.577 109 S N 6.240 121.861 115.700 -0.131 0.000 2.656 109 S HA 0.696 5.166 4.470 0.000 0.000 0.273 109 S C -0.883 173.687 174.600 -0.049 0.000 1.168 109 S CA -0.984 57.172 58.200 -0.072 0.000 0.817 109 S CB 1.594 64.769 63.200 -0.042 0.000 1.146 109 S HN 0.386 nan 8.310 nan 0.000 0.475 110 I N 1.491 122.046 120.570 -0.024 0.000 2.404 110 I HA 0.443 4.613 4.170 0.000 0.000 0.293 110 I C -0.341 175.781 176.117 0.009 0.000 0.992 110 I CA -0.552 60.735 61.300 -0.022 0.000 1.149 110 I CB 1.820 39.801 38.000 -0.031 0.000 1.315 110 I HN 0.672 nan 8.210 nan 0.000 0.446 111 M N 8.306 127.924 119.600 0.031 0.000 2.205 111 M HA 0.611 5.091 4.480 0.000 0.000 0.344 111 M C -1.094 175.246 176.300 0.067 0.000 1.085 111 M CA -0.569 54.779 55.300 0.080 0.000 1.001 111 M CB 1.207 33.903 32.600 0.160 0.000 1.626 111 M HN 0.614 nan 8.290 nan 0.000 0.442 112 I N 1.015 121.618 120.570 0.055 0.000 2.846 112 I HA 0.573 4.743 4.170 0.000 0.000 0.307 112 I C -0.759 175.394 176.117 0.060 0.000 1.053 112 I CA -1.078 60.249 61.300 0.046 0.000 1.050 112 I CB 1.767 39.780 38.000 0.021 0.000 1.239 112 I HN 0.640 nan 8.210 nan 0.000 0.439 113 K N 3.087 123.525 120.400 0.062 0.000 2.326 113 K HA 0.206 4.527 4.320 0.000 0.000 0.275 113 K C -0.343 176.282 176.600 0.041 0.000 1.018 113 K CA -0.337 55.984 56.287 0.057 0.000 0.962 113 K CB 0.685 33.222 32.500 0.062 0.000 0.953 113 K HN 0.586 nan 8.250 nan 0.000 0.475 114 K N 1.009 121.431 120.400 0.036 0.000 2.484 114 K HA -0.033 4.287 4.320 0.000 0.000 0.280 114 K C 0.778 177.392 176.600 0.024 0.000 1.013 114 K CA 1.174 57.477 56.287 0.028 0.000 1.029 114 K CB 0.405 32.920 32.500 0.025 0.000 0.902 114 K HN 0.924 nan 8.250 nan 0.000 0.481 115 G N 2.081 110.892 108.800 0.019 0.000 2.176 115 G HA2 -0.235 3.725 3.960 0.000 0.000 0.232 115 G HA3 -0.235 3.725 3.960 0.000 0.000 0.232 115 G C 0.132 175.041 174.900 0.015 0.000 0.986 115 G CA -0.086 45.023 45.100 0.016 0.000 0.643 115 G HN 0.579 nan 8.290 nan 0.000 0.522 116 T N 3.929 118.493 114.554 0.016 0.000 2.799 116 T HA 0.448 4.798 4.350 0.000 0.000 0.296 116 T C -1.607 173.095 174.700 0.003 0.000 0.947 116 T CA -0.065 62.043 62.100 0.013 0.000 1.141 116 T CB 1.582 70.459 68.868 0.015 0.000 0.891 116 T HN 0.191 nan 8.240 nan 0.000 0.533 117 P HA 0.249 nan 4.420 nan 0.000 0.235 117 P C -0.833 176.458 177.300 -0.016 0.000 1.765 117 P CA 0.012 63.109 63.100 -0.006 0.000 1.034 117 P CB -0.275 31.423 31.700 -0.004 0.000 1.984 118 I N 1.302 121.860 120.570 -0.019 0.000 2.607 118 I HA 0.204 4.374 4.170 0.000 0.000 0.290 118 I C 0.882 176.984 176.117 -0.025 0.000 1.129 118 I CA -0.549 60.731 61.300 -0.034 0.000 1.042 118 I CB 2.610 40.578 38.000 -0.053 0.000 1.242 118 I HN 0.046 nan 8.210 nan 0.000 0.421 119 E N 2.525 122.710 120.200 -0.025 0.000 2.453 119 E HA 0.120 4.470 4.350 0.000 0.000 0.211 119 E C 0.059 176.650 176.600 -0.014 0.000 0.897 119 E CA 0.128 56.519 56.400 -0.015 0.000 1.063 119 E CB 1.077 30.771 29.700 -0.011 0.000 1.080 119 E HN 0.707 nan 8.360 nan 0.000 0.512 120 S N -1.340 114.347 115.700 -0.023 0.000 2.625 120 S HA 0.614 5.084 4.470 0.000 0.000 0.271 120 S C 0.619 175.208 174.600 -0.018 0.000 1.161 120 S CA -0.370 57.825 58.200 -0.008 0.000 0.820 120 S CB 1.297 64.499 63.200 0.002 0.000 1.137 120 S HN -0.021 nan 8.310 nan 0.000 0.470 121 A N 0.603 123.445 122.820 0.036 0.000 1.898 121 A HA -0.011 4.309 4.320 0.000 0.000 0.216 121 A C 1.942 179.539 177.584 0.022 0.000 1.181 121 A CA 1.791 53.868 52.037 0.066 0.000 0.620 121 A CB -1.196 17.977 19.000 0.288 0.000 0.819 121 A HN 0.961 nan 8.150 nan 0.000 0.442 122 E N -0.083 120.132 120.200 0.026 0.000 2.058 122 E HA -0.266 4.084 4.350 0.000 0.000 0.194 122 E C 1.341 177.921 176.600 -0.034 0.000 0.997 122 E CA 1.500 57.898 56.400 -0.004 0.000 0.801 122 E CB -0.155 29.539 29.700 -0.011 0.000 0.746 122 E HN 0.544 nan 8.360 nan 0.000 0.450 123 D N 0.436 120.809 120.400 -0.044 0.000 2.106 123 D HA -0.193 4.447 4.640 0.000 0.000 0.191 123 D C 1.989 178.226 176.300 -0.107 0.000 0.997 123 D CA 0.725 54.688 54.000 -0.061 0.000 0.834 123 D CB -0.413 40.354 40.800 -0.054 0.000 0.956 123 D HN 0.155 nan 8.370 nan 0.000 0.448 124 L N 1.177 122.291 121.223 -0.182 0.000 2.021 124 L HA -0.223 4.117 4.340 0.000 0.000 0.215 124 L C 2.554 179.251 176.870 -0.288 0.000 1.074 124 L CA 1.941 56.558 54.840 -0.372 0.000 0.760 124 L CB -1.399 40.249 42.059 -0.685 0.000 0.889 124 L HN 0.121 nan 8.230 nan 0.000 0.433 125 S N -1.774 113.831 115.700 -0.158 0.000 2.453 125 S HA -0.130 4.340 4.470 0.000 0.000 0.231 125 S C 1.692 176.286 174.600 -0.010 0.000 1.005 125 S CA 0.639 58.826 58.200 -0.023 0.000 0.949 125 S CB -0.320 62.908 63.200 0.048 0.000 0.774 125 S HN 0.466 nan 8.310 nan 0.000 0.510 126 K N 0.864 121.245 120.400 -0.032 0.000 2.417 126 K HA 0.159 4.479 4.320 0.000 0.000 0.196 126 K C 0.297 176.883 176.600 -0.023 0.000 1.023 126 K CA 0.017 56.293 56.287 -0.019 0.000 1.122 126 K CB 0.228 32.717 32.500 -0.018 0.000 0.850 126 K HN 0.706 nan 8.250 nan 0.000 0.521 127 Q N -1.556 118.222 119.800 -0.036 0.000 2.605 127 Q HA 0.283 4.623 4.340 0.000 0.000 0.296 127 Q C 0.418 176.389 176.000 -0.048 0.000 1.056 127 Q CA -0.813 54.970 55.803 -0.033 0.000 0.778 127 Q CB 1.125 29.844 28.738 -0.031 0.000 1.497 127 Q HN -0.037 nan 8.270 nan 0.000 0.443 128 T N -4.262 110.269 114.554 -0.038 0.000 2.992 128 T HA 0.099 4.449 4.350 0.000 0.000 0.255 128 T C 0.968 175.655 174.700 -0.022 0.000 0.938 128 T CA 0.469 62.536 62.100 -0.054 0.000 0.895 128 T CB -0.193 68.663 68.868 -0.021 0.000 1.221 128 T HN 0.747 nan 8.240 nan 0.000 0.512 129 E N 1.541 121.741 120.200 -0.001 0.000 2.216 129 E HA 0.127 4.477 4.350 0.000 0.000 0.192 129 E C 0.400 177.022 176.600 0.038 0.000 0.988 129 E CA 0.294 56.706 56.400 0.019 0.000 0.834 129 E CB -0.327 29.383 29.700 0.017 0.000 0.772 129 E HN 0.561 nan 8.360 nan 0.000 0.479 130 I N 2.157 122.750 120.570 0.037 0.000 2.312 130 I HA 0.294 4.464 4.170 0.000 0.000 0.291 130 I C 0.208 176.396 176.117 0.119 0.000 1.031 130 I CA -0.794 60.548 61.300 0.071 0.000 1.293 130 I CB 1.319 39.346 38.000 0.044 0.000 1.403 130 I HN 0.137 nan 8.210 nan 0.000 0.484 131 A N 7.210 130.125 122.820 0.157 0.000 2.287 131 A HA 0.714 5.034 4.320 0.000 0.000 0.273 131 A C -0.863 176.819 177.584 0.164 0.000 1.091 131 A CA -0.046 52.102 52.037 0.185 0.000 0.817 131 A CB 0.484 19.658 19.000 0.290 0.000 1.069 131 A HN 0.731 nan 8.150 nan 0.000 0.492 132 Y N -2.531 117.785 120.300 0.026 0.000 2.558 132 Y HA 0.723 5.273 4.550 0.000 0.000 0.333 132 Y C -0.004 175.864 175.900 -0.054 0.000 1.125 132 Y CA -0.473 57.480 58.100 -0.244 0.000 1.039 132 Y CB 0.737 39.068 38.460 -0.214 0.000 1.331 132 Y HN 1.100 nan 8.280 nan 0.000 0.456 133 G N 0.070 108.884 108.800 0.024 0.000 2.782 133 G HA2 0.665 4.625 3.960 0.000 0.000 0.304 133 G HA3 0.665 4.625 3.960 0.000 0.000 0.304 133 G C -1.265 173.768 174.900 0.221 0.000 1.315 133 G CA -0.406 44.707 45.100 0.021 0.000 0.791 133 G HN 1.241 nan 8.290 nan 0.000 0.519 134 T N -2.593 112.182 114.554 0.369 0.000 2.812 134 T HA 0.621 4.971 4.350 0.000 0.000 0.294 134 T C -0.662 174.444 174.700 0.676 0.000 1.159 134 T CA -0.575 61.788 62.100 0.439 0.000 1.008 134 T CB 1.483 70.585 68.868 0.389 0.000 1.289 134 T HN 1.108 nan 8.240 nan 0.000 0.514 135 L N 1.512 123.041 121.223 0.510 0.000 2.499 135 L HA 0.450 4.790 4.340 0.000 0.000 0.281 135 L C -0.127 176.958 176.870 0.358 0.000 1.234 135 L CA 0.503 55.612 54.840 0.448 0.000 0.839 135 L CB -0.039 42.223 42.059 0.339 0.000 1.104 135 L HN 0.769 nan 8.230 nan 0.000 0.500 136 D N 1.415 121.979 120.400 0.273 0.000 2.163 136 D HA 0.383 5.023 4.640 0.000 0.000 0.248 136 D C 0.244 176.619 176.300 0.125 0.000 1.035 136 D CA 0.462 54.542 54.000 0.134 0.000 0.872 136 D CB 1.545 42.405 40.800 0.100 0.000 1.183 136 D HN 0.663 nan 8.370 nan 0.000 0.445 137 S N 0.073 115.816 115.700 0.072 0.000 3.171 137 S HA -0.086 4.384 4.470 0.000 0.000 0.279 137 S C 0.512 175.202 174.600 0.151 0.000 1.294 137 S CA 0.783 59.041 58.200 0.096 0.000 1.077 137 S CB -1.278 61.988 63.200 0.110 0.000 1.298 137 S HN 0.717 nan 8.310 nan 0.000 0.666 138 G N 0.769 109.653 108.800 0.140 0.000 2.820 138 G HA2 0.609 4.569 3.960 0.000 0.000 0.291 138 G HA3 0.609 4.569 3.960 0.000 0.000 0.291 138 G C 0.770 175.720 174.900 0.084 0.000 1.323 138 G CA 0.269 45.441 45.100 0.119 0.000 1.055 138 G HN 0.731 nan 8.290 nan 0.000 0.520 139 S N -1.586 114.139 115.700 0.041 0.000 2.436 139 S HA -0.070 4.400 4.470 0.000 0.000 0.228 139 S C 2.039 176.671 174.600 0.054 0.000 1.014 139 S CA 1.769 59.992 58.200 0.038 0.000 0.950 139 S CB -0.396 62.803 63.200 -0.003 0.000 0.784 139 S HN 0.425 nan 8.310 nan 0.000 0.504 140 T N 2.415 117.000 114.554 0.051 0.000 2.708 140 T HA -0.067 4.284 4.350 0.000 0.000 0.266 140 T C 1.746 176.620 174.700 0.290 0.000 1.037 140 T CA 1.657 63.824 62.100 0.112 0.000 1.146 140 T CB -0.332 68.592 68.868 0.093 0.000 0.865 140 T HN 0.509 nan 8.240 nan 0.000 0.435 141 K N 0.630 121.183 120.400 0.255 0.000 2.032 141 K HA -0.193 4.127 4.320 0.000 0.000 0.209 141 K C 2.366 179.031 176.600 0.107 0.000 1.048 141 K CA 1.631 58.087 56.287 0.283 0.000 0.927 141 K CB -0.110 32.483 32.500 0.156 0.000 0.712 141 K HN 0.134 nan 8.250 nan 0.000 0.441 142 E N 0.136 120.358 120.200 0.037 0.000 2.118 142 E HA -0.206 4.144 4.350 0.000 0.000 0.195 142 E C 1.628 178.169 176.600 -0.098 0.000 0.992 142 E CA 1.310 57.671 56.400 -0.064 0.000 0.804 142 E CB -0.334 29.359 29.700 -0.012 0.000 0.741 142 E HN 0.386 nan 8.360 nan 0.000 0.458 143 F N -0.615 119.238 119.950 -0.161 0.000 2.126 143 F HA -0.179 4.348 4.527 0.000 0.000 0.299 143 F C 1.633 177.226 175.800 -0.345 0.000 1.096 143 F CA 1.470 59.306 58.000 -0.275 0.000 1.255 143 F CB -0.283 38.495 39.000 -0.371 0.000 0.997 143 F HN 0.043 nan 8.300 nan 0.000 0.479 144 F N 0.434 120.304 119.950 -0.133 0.000 2.367 144 F HA 0.050 4.577 4.527 0.000 0.000 0.298 144 F C 2.559 177.951 175.800 -0.681 0.000 1.094 144 F CA 1.238 59.125 58.000 -0.187 0.000 1.409 144 F CB -0.594 38.564 39.000 0.262 0.000 1.064 144 F HN -0.110 nan 8.300 nan 0.000 0.528 145 R N 0.166 120.066 120.500 -1.000 0.000 2.189 145 R HA -0.046 4.294 4.340 0.000 0.000 0.218 145 R C 1.813 177.652 176.300 -0.768 0.000 1.074 145 R CA 0.936 56.031 56.100 -1.674 0.000 0.991 145 R CB 0.095 29.604 30.300 -1.319 0.000 0.883 145 R HN 0.006 nan 8.270 nan 0.000 0.457 146 R N -0.092 120.099 120.500 -0.515 0.000 2.195 146 R HA 0.134 4.474 4.340 0.000 0.000 0.197 146 R C 0.798 176.917 176.300 -0.301 0.000 0.990 146 R CA 0.284 56.184 56.100 -0.334 0.000 1.048 146 R CB -0.476 29.661 30.300 -0.271 0.000 0.997 146 R HN 0.031 nan 8.270 nan 0.000 0.502 147 S N 1.654 117.105 115.700 -0.415 0.000 2.558 147 S HA -0.023 4.448 4.470 0.000 0.000 0.293 147 S C 0.766 175.293 174.600 -0.123 0.000 1.292 147 S CA 0.314 58.312 58.200 -0.337 0.000 1.063 147 S CB 0.508 63.454 63.200 -0.424 0.000 0.831 147 S HN 0.187 nan 8.310 nan 0.000 0.499 148 K N 2.893 123.241 120.400 -0.087 0.000 2.374 148 K HA 0.165 4.485 4.320 0.000 0.000 0.202 148 K C 0.270 176.850 176.600 -0.034 0.000 1.040 148 K CA -0.273 55.991 56.287 -0.038 0.000 1.085 148 K CB 0.063 32.540 32.500 -0.039 0.000 0.873 148 K HN 0.716 nan 8.250 nan 0.000 0.539 149 I N -0.531 120.010 120.570 -0.049 0.000 2.529 149 I HA 0.140 4.310 4.170 0.000 0.000 0.284 149 I C 1.236 177.263 176.117 -0.149 0.000 1.082 149 I CA 0.130 61.357 61.300 -0.123 0.000 1.406 149 I CB 1.337 39.215 38.000 -0.204 0.000 1.405 149 I HN 0.038 nan 8.210 nan 0.000 0.548 150 A N 5.488 128.226 122.820 -0.138 0.000 1.903 150 A HA -0.150 4.170 4.320 0.000 0.000 0.219 150 A C 1.947 179.500 177.584 -0.051 0.000 1.191 150 A CA 2.564 54.558 52.037 -0.071 0.000 0.638 150 A CB -1.245 17.717 19.000 -0.063 0.000 0.823 150 A HN 0.779 nan 8.150 nan 0.000 0.451 151 V N -0.980 118.832 119.914 -0.171 0.000 2.379 151 V HA -0.181 3.939 4.120 0.000 0.000 0.245 151 V C 2.343 178.558 176.094 0.202 0.000 1.044 151 V CA 1.829 64.096 62.300 -0.054 0.000 1.036 151 V CB -1.032 30.710 31.823 -0.134 0.000 0.664 151 V HN 0.539 nan 8.190 nan 0.000 0.453 152 F N 0.598 120.682 119.950 0.223 0.000 2.134 152 F HA -0.138 4.389 4.527 0.000 0.000 0.299 152 F C 2.425 178.455 175.800 0.384 0.000 1.097 152 F CA 1.134 59.358 58.000 0.372 0.000 1.264 152 F CB -1.246 37.817 39.000 0.105 0.000 1.001 152 F HN 0.268 nan 8.300 nan 0.000 0.479 153 D N 0.722 121.343 120.400 0.367 0.000 2.123 153 D HA -0.226 4.414 4.640 0.000 0.000 0.196 153 D C 2.200 178.709 176.300 0.348 0.000 0.992 153 D CA 1.343 55.532 54.000 0.315 0.000 0.833 153 D CB -0.055 40.847 40.800 0.169 0.000 0.954 153 D HN 0.297 nan 8.370 nan 0.000 0.455 154 K N -0.359 120.207 120.400 0.277 0.000 2.057 154 K HA -0.102 4.218 4.320 0.000 0.000 0.206 154 K C 2.514 179.308 176.600 0.323 0.000 1.050 154 K CA 0.895 57.327 56.287 0.242 0.000 0.935 154 K CB -0.001 32.599 32.500 0.166 0.000 0.715 154 K HN 0.136 nan 8.250 nan 0.000 0.439 155 M N -0.323 119.530 119.600 0.423 0.000 2.117 155 M HA -0.207 4.273 4.480 0.000 0.000 0.262 155 M C 2.048 178.628 176.300 0.466 0.000 1.065 155 M CA 1.559 57.161 55.300 0.503 0.000 1.114 155 M CB -0.423 32.493 32.600 0.527 0.000 1.361 155 M HN 0.424 nan 8.290 nan 0.000 0.408 156 W N 1.180 122.667 121.300 0.311 0.000 2.381 156 W HA -0.175 4.485 4.660 0.000 0.000 0.301 156 W C 1.639 178.259 176.519 0.167 0.000 1.205 156 W CA 1.808 59.298 57.345 0.242 0.000 1.285 156 W CB -0.386 29.249 29.460 0.291 0.000 1.133 156 W HN 0.167 nan 8.180 nan 0.000 0.521 157 T N 0.588 115.214 114.554 0.120 0.000 2.720 157 T HA -0.327 4.023 4.350 0.000 0.000 0.268 157 T C 1.359 175.995 174.700 -0.108 0.000 1.037 157 T CA 2.067 64.140 62.100 -0.045 0.000 1.144 157 T CB -1.017 67.909 68.868 0.097 0.000 0.864 157 T HN 0.398 nan 8.240 nan 0.000 0.444 158 Y N 1.522 121.761 120.300 -0.102 0.000 2.145 158 Y HA -0.085 4.465 4.550 0.000 0.000 0.286 158 Y C 2.307 178.035 175.900 -0.288 0.000 1.145 158 Y CA 1.289 59.293 58.100 -0.160 0.000 1.148 158 Y CB -0.443 37.946 38.460 -0.119 0.000 0.981 158 Y HN 0.089 nan 8.280 nan 0.000 0.507 159 M N 0.661 119.905 119.600 -0.593 0.000 2.175 159 M HA -0.170 4.310 4.480 0.000 0.000 0.264 159 M C 2.280 178.185 176.300 -0.659 0.000 1.063 159 M CA 2.095 56.924 55.300 -0.786 0.000 1.119 159 M CB -0.316 32.066 32.600 -0.363 0.000 1.377 159 M HN 0.399 nan 8.290 nan 0.000 0.415 160 R N -0.746 119.304 120.500 -0.750 0.000 2.189 160 R HA -0.006 4.334 4.340 0.000 0.000 0.223 160 R C 1.279 177.365 176.300 -0.356 0.000 1.092 160 R CA 1.630 57.341 56.100 -0.648 0.000 0.989 160 R CB -0.417 29.280 30.300 -1.006 0.000 0.876 160 R HN 0.141 nan 8.270 nan 0.000 0.457 161 S N 0.174 115.646 115.700 -0.380 0.000 2.540 161 S HA 0.333 4.803 4.470 0.000 0.000 0.222 161 S C 0.535 174.968 174.600 -0.279 0.000 1.008 161 S CA -0.115 57.929 58.200 -0.260 0.000 0.939 161 S CB 0.981 64.061 63.200 -0.199 0.000 0.865 161 S HN 0.494 nan 8.310 nan 0.000 0.499 162 A N 2.475 125.023 122.820 -0.454 0.000 2.540 162 A HA 0.328 4.648 4.320 0.000 0.000 0.239 162 A C 0.188 177.621 177.584 -0.251 0.000 1.061 162 A CA 0.409 52.177 52.037 -0.448 0.000 0.758 162 A CB 0.182 18.706 19.000 -0.793 0.000 0.991 162 A HN 0.173 nan 8.150 nan 0.000 0.502 163 E N 2.538 122.641 120.200 -0.162 0.000 2.234 163 E HA 0.464 4.814 4.350 0.000 0.000 0.266 163 E C -2.198 174.357 176.600 -0.075 0.000 0.877 163 E CA -1.374 54.965 56.400 -0.101 0.000 0.758 163 E CB 1.326 30.983 29.700 -0.072 0.000 1.170 163 E HN 0.725 nan 8.360 nan 0.000 0.415 164 P HA 0.114 nan 4.420 nan 0.000 0.274 164 P C 0.142 177.383 177.300 -0.097 0.000 1.256 164 P CA -0.487 62.571 63.100 -0.070 0.000 0.795 164 P CB 0.633 32.297 31.700 -0.060 0.000 1.038 165 S N -0.538 115.122 115.700 -0.067 0.000 2.599 165 S HA -0.034 4.436 4.470 0.000 0.000 0.303 165 S C 1.252 175.763 174.600 -0.148 0.000 1.267 165 S CA -0.097 58.067 58.200 -0.060 0.000 1.055 165 S CB -0.188 63.057 63.200 0.075 0.000 0.790 165 S HN 0.351 nan 8.310 nan 0.000 0.500 166 V N 3.397 123.108 119.914 -0.338 0.000 3.649 166 V HA 0.403 4.523 4.120 0.000 0.000 0.275 166 V C 0.160 176.104 176.094 -0.250 0.000 1.281 166 V CA -0.058 62.073 62.300 -0.281 0.000 1.143 166 V CB -1.086 30.508 31.823 -0.383 0.000 0.892 166 V HN 0.589 nan 8.190 nan 0.000 0.441 167 F N 1.638 121.641 119.950 0.089 0.000 2.379 167 F HA 0.705 5.232 4.527 0.000 0.000 0.332 167 F C 0.326 176.185 175.800 0.097 0.000 1.096 167 F CA -0.803 57.280 58.000 0.138 0.000 1.105 167 F CB 1.577 40.644 39.000 0.111 0.000 1.189 167 F HN 0.038 nan 8.300 nan 0.000 0.515 168 V N 0.676 120.789 119.914 0.332 0.000 3.046 168 V HA 0.599 4.719 4.120 0.000 0.000 0.316 168 V C 0.491 176.695 176.094 0.182 0.000 1.104 168 V CA -1.102 61.300 62.300 0.169 0.000 1.006 168 V CB 2.116 33.973 31.823 0.057 0.000 1.058 168 V HN 0.769 nan 8.190 nan 0.000 0.440 169 R N 0.550 121.119 120.500 0.114 0.000 2.161 169 R HA 0.228 4.568 4.340 0.000 0.000 0.213 169 R C 0.598 176.973 176.300 0.125 0.000 1.055 169 R CA 1.231 57.396 56.100 0.109 0.000 0.996 169 R CB 0.156 30.497 30.300 0.068 0.000 0.901 169 R HN 1.004 nan 8.270 nan 0.000 0.456 170 T N -5.029 109.597 114.554 0.120 0.000 2.864 170 T HA 0.209 4.559 4.350 0.000 0.000 0.299 170 T C 0.768 175.563 174.700 0.158 0.000 1.166 170 T CA -0.855 61.329 62.100 0.139 0.000 1.007 170 T CB 1.951 70.872 68.868 0.089 0.000 1.219 170 T HN -0.195 nan 8.240 nan 0.000 0.506 171 T N 1.258 115.942 114.554 0.216 0.000 2.746 171 T HA -0.039 4.311 4.350 0.000 0.000 0.267 171 T C 2.399 177.179 174.700 0.133 0.000 1.039 171 T CA 1.693 63.951 62.100 0.263 0.000 1.142 171 T CB -0.839 68.205 68.868 0.294 0.000 0.866 171 T HN 0.875 nan 8.240 nan 0.000 0.444 172 A N 1.200 124.082 122.820 0.103 0.000 1.978 172 A HA -0.156 4.164 4.320 0.000 0.000 0.220 172 A C 2.195 179.780 177.584 0.001 0.000 1.170 172 A CA 1.907 53.980 52.037 0.061 0.000 0.636 172 A CB -0.600 18.437 19.000 0.061 0.000 0.810 172 A HN 0.613 nan 8.150 nan 0.000 0.448 173 E N -0.693 119.496 120.200 -0.018 0.000 2.077 173 E HA -0.106 4.244 4.350 0.000 0.000 0.193 173 E C 2.088 178.580 176.600 -0.180 0.000 0.989 173 E CA 0.964 57.323 56.400 -0.069 0.000 0.800 173 E CB -0.375 29.301 29.700 -0.039 0.000 0.746 173 E HN 0.535 nan 8.360 nan 0.000 0.452 174 G N 0.189 108.780 108.800 -0.348 0.000 2.408 174 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 174 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 174 G C 1.632 176.264 174.900 -0.448 0.000 1.150 174 G CA 0.829 45.424 45.100 -0.841 0.000 0.776 174 G HN 0.208 nan 8.290 nan 0.000 0.542 175 V N 1.524 121.322 119.914 -0.193 0.000 2.295 175 V HA -0.117 4.003 4.120 0.000 0.000 0.246 175 V C 3.326 179.427 176.094 0.011 0.000 1.049 175 V CA 2.013 64.320 62.300 0.012 0.000 1.024 175 V CB -0.825 31.046 31.823 0.081 0.000 0.648 175 V HN 0.460 nan 8.190 nan 0.000 0.447 176 A N -0.196 122.611 122.820 -0.022 0.000 1.933 176 A HA -0.259 4.061 4.320 0.000 0.000 0.218 176 A C 2.385 179.953 177.584 -0.028 0.000 1.175 176 A CA 2.066 54.094 52.037 -0.016 0.000 0.628 176 A CB -0.560 18.426 19.000 -0.024 0.000 0.814 176 A HN 0.492 nan 8.150 nan 0.000 0.444 177 R N -0.430 120.024 120.500 -0.077 0.000 2.073 177 R HA -0.099 4.242 4.340 0.000 0.000 0.234 177 R C 1.975 178.304 176.300 0.047 0.000 1.134 177 R CA 1.751 57.776 56.100 -0.124 0.000 0.952 177 R CB -0.455 29.612 30.300 -0.389 0.000 0.850 177 R HN 0.299 nan 8.270 nan 0.000 0.433 178 V N 1.064 121.092 119.914 0.190 0.000 2.282 178 V HA -0.297 3.823 4.120 0.000 0.000 0.249 178 V C 2.397 178.569 176.094 0.130 0.000 1.057 178 V CA 2.174 64.621 62.300 0.245 0.000 1.032 178 V CB -0.543 31.408 31.823 0.213 0.000 0.645 178 V HN 0.398 nan 8.190 nan 0.000 0.447 179 R N 0.520 121.070 120.500 0.082 0.000 2.120 179 R HA -0.147 4.193 4.340 0.000 0.000 0.234 179 R C 2.214 178.539 176.300 0.042 0.000 1.123 179 R CA 1.550 57.683 56.100 0.056 0.000 0.975 179 R CB -0.265 30.059 30.300 0.041 0.000 0.866 179 R HN 0.663 nan 8.270 nan 0.000 0.446 180 K N -0.633 119.785 120.400 0.030 0.000 2.404 180 K HA 0.156 4.476 4.320 0.000 0.000 0.194 180 K C 0.726 177.340 176.600 0.023 0.000 1.023 180 K CA 0.631 56.928 56.287 0.016 0.000 1.094 180 K CB 0.655 33.151 32.500 -0.007 0.000 0.841 180 K HN -0.142 nan 8.250 nan 0.000 0.523 181 S N 1.327 117.057 115.700 0.049 0.000 2.557 181 S HA 0.153 4.623 4.470 0.000 0.000 0.223 181 S C -0.501 174.140 174.600 0.067 0.000 0.969 181 S CA -0.418 57.820 58.200 0.063 0.000 0.927 181 S CB 0.025 63.294 63.200 0.115 0.000 0.806 181 S HN 0.368 nan 8.310 nan 0.000 0.489 182 K N 0.494 120.927 120.400 0.055 0.000 3.069 182 K HA -0.227 4.093 4.320 0.000 0.000 0.267 182 K C 0.801 177.432 176.600 0.052 0.000 1.082 182 K CA 0.349 56.663 56.287 0.046 0.000 0.782 182 K CB -2.267 30.253 32.500 0.035 0.000 1.230 182 K HN 0.595 nan 8.250 nan 0.000 0.488 183 G N -0.180 108.661 108.800 0.068 0.000 2.175 183 G HA2 -0.295 3.666 3.960 0.000 0.000 0.244 183 G HA3 -0.295 3.666 3.960 0.000 0.000 0.244 183 G C 0.607 175.553 174.900 0.075 0.000 0.982 183 G CA 0.401 45.539 45.100 0.063 0.000 0.641 183 G HN 0.192 nan 8.290 nan 0.000 0.527 184 K N -0.738 119.722 120.400 0.100 0.000 2.404 184 K HA 0.279 4.599 4.320 0.000 0.000 0.194 184 K C -0.015 176.703 176.600 0.197 0.000 1.023 184 K CA -0.057 56.299 56.287 0.115 0.000 1.094 184 K CB 0.349 32.905 32.500 0.094 0.000 0.841 184 K HN 0.571 nan 8.250 nan 0.000 0.523 185 Y N 0.311 120.647 120.300 0.060 0.000 2.386 185 Y HA 0.496 5.046 4.550 0.000 0.000 0.334 185 Y C -1.376 174.591 175.900 0.112 0.000 1.002 185 Y CA -1.329 56.822 58.100 0.085 0.000 1.068 185 Y CB 1.565 40.059 38.460 0.056 0.000 1.203 185 Y HN -0.029 nan 8.280 nan 0.000 0.443 186 A N 5.040 127.606 122.820 -0.422 0.000 2.355 186 A HA 0.657 4.977 4.320 0.000 0.000 0.324 186 A C -2.409 174.905 177.584 -0.450 0.000 1.117 186 A CA -0.570 51.301 52.037 -0.278 0.000 0.785 186 A CB 0.902 19.826 19.000 -0.126 0.000 1.254 186 A HN 0.695 nan 8.150 nan 0.000 0.453 187 Y N 1.564 121.703 120.300 -0.268 0.000 2.364 187 Y HA 0.626 5.176 4.550 0.000 0.000 0.340 187 Y C -1.060 174.836 175.900 -0.006 0.000 0.975 187 Y CA -1.267 56.761 58.100 -0.120 0.000 1.089 187 Y CB 1.450 39.964 38.460 0.089 0.000 1.192 187 Y HN 0.565 nan 8.280 nan 0.000 0.454 188 L N 7.835 128.827 121.223 -0.386 0.000 2.264 188 L HA 0.638 4.978 4.340 0.000 0.000 0.289 188 L C -0.554 175.999 176.870 -0.529 0.000 1.044 188 L CA -0.418 54.241 54.840 -0.302 0.000 0.807 188 L CB 0.823 42.840 42.059 -0.070 0.000 1.192 188 L HN 0.696 nan 8.230 nan 0.000 0.425 189 L N -0.217 120.817 121.223 -0.314 0.000 2.801 189 L HA 0.627 4.967 4.340 0.000 0.000 0.264 189 L C -1.070 175.743 176.870 -0.096 0.000 1.086 189 L CA -1.096 53.608 54.840 -0.227 0.000 0.920 189 L CB 1.900 43.844 42.059 -0.191 0.000 1.529 189 L HN 0.343 nan 8.230 nan 0.000 0.399 190 E N 0.516 120.694 120.200 -0.036 0.000 2.354 190 E HA 0.156 4.506 4.350 0.000 0.000 0.269 190 E C 0.820 177.444 176.600 0.041 0.000 1.036 190 E CA 0.371 56.755 56.400 -0.026 0.000 0.876 190 E CB 1.505 31.207 29.700 0.003 0.000 1.009 190 E HN 0.725 nan 8.360 nan 0.000 0.416 191 S N 1.459 117.159 115.700 -0.000 0.000 2.400 191 S HA -0.251 4.219 4.470 0.000 0.000 0.232 191 S C 1.921 176.608 174.600 0.144 0.000 1.025 191 S CA 1.792 60.018 58.200 0.044 0.000 0.993 191 S CB -0.795 62.396 63.200 -0.015 0.000 0.808 191 S HN 0.719 nan 8.310 nan 0.000 0.478 192 T N 1.139 115.795 114.554 0.171 0.000 2.720 192 T HA -0.038 4.312 4.350 0.000 0.000 0.268 192 T C 1.862 176.902 174.700 0.565 0.000 1.037 192 T CA 1.604 63.913 62.100 0.349 0.000 1.144 192 T CB -0.627 68.497 68.868 0.427 0.000 0.864 192 T HN 0.448 nan 8.240 nan 0.000 0.444 193 M N 0.918 120.768 119.600 0.417 0.000 2.287 193 M HA 0.125 4.605 4.480 0.000 0.000 0.266 193 M C 2.491 178.985 176.300 0.323 0.000 1.079 193 M CA 0.813 56.332 55.300 0.365 0.000 1.146 193 M CB -0.540 32.249 32.600 0.314 0.000 1.374 193 M HN 0.161 nan 8.290 nan 0.000 0.435 194 N N 1.353 120.207 118.700 0.256 0.000 2.036 194 N HA -0.189 4.551 4.740 0.000 0.000 0.195 194 N C 1.362 177.009 175.510 0.229 0.000 1.037 194 N CA 1.795 54.969 53.050 0.207 0.000 0.855 194 N CB -0.085 38.484 38.487 0.137 0.000 1.033 194 N HN 0.399 nan 8.380 nan 0.000 0.423 195 E N -1.459 118.911 120.200 0.283 0.000 2.150 195 E HA -0.192 4.158 4.350 0.000 0.000 0.193 195 E C 1.613 178.438 176.600 0.377 0.000 0.985 195 E CA 0.718 57.312 56.400 0.325 0.000 0.814 195 E CB -0.200 29.713 29.700 0.356 0.000 0.752 195 E HN 0.497 nan 8.360 nan 0.000 0.466 196 Y N 1.430 121.879 120.300 0.248 0.000 2.109 196 Y HA -0.212 4.338 4.550 0.000 0.000 0.285 196 Y C 1.991 177.888 175.900 -0.005 0.000 1.131 196 Y CA 1.296 59.373 58.100 -0.037 0.000 1.121 196 Y CB -0.102 38.133 38.460 -0.374 0.000 0.987 196 Y HN -0.068 nan 8.280 nan 0.000 0.495 197 I N 1.097 121.706 120.570 0.065 0.000 2.248 197 I HA -0.320 3.850 4.170 0.000 0.000 0.248 197 I C 2.384 178.476 176.117 -0.042 0.000 1.107 197 I CA 1.832 63.123 61.300 -0.016 0.000 1.373 197 I CB -1.435 36.642 38.000 0.128 0.000 1.055 197 I HN 0.461 nan 8.210 nan 0.000 0.418 198 E N 0.396 120.616 120.200 0.034 0.000 2.267 198 E HA -0.223 4.127 4.350 0.000 0.000 0.197 198 E C 1.237 177.843 176.600 0.011 0.000 0.998 198 E CA 0.884 57.312 56.400 0.047 0.000 0.830 198 E CB 0.246 30.006 29.700 0.099 0.000 0.751 198 E HN 0.438 nan 8.360 nan 0.000 0.491 199 Q N 0.231 120.002 119.800 -0.048 0.000 2.188 199 Q HA 0.140 4.480 4.340 0.000 0.000 0.212 199 Q C -0.450 175.452 176.000 -0.164 0.000 0.846 199 Q CA 0.102 55.867 55.803 -0.063 0.000 0.989 199 Q CB 0.767 29.508 28.738 0.004 0.000 1.114 199 Q HN 0.028 nan 8.270 nan 0.000 0.488 200 R N 0.555 120.937 120.500 -0.197 0.000 2.637 200 R HA 0.416 4.756 4.340 0.000 0.000 0.291 200 R C -0.019 176.230 176.300 -0.085 0.000 0.963 200 R CA -0.724 55.262 56.100 -0.190 0.000 0.901 200 R CB 1.437 31.563 30.300 -0.289 0.000 1.160 200 R HN -0.041 nan 8.270 nan 0.000 0.457 201 K N 2.132 122.499 120.400 -0.057 0.000 2.469 201 K HA 0.040 4.360 4.320 0.000 0.000 0.274 201 K C -1.448 175.143 176.600 -0.015 0.000 0.983 201 K CA -0.841 55.431 56.287 -0.025 0.000 0.974 201 K CB 0.321 32.812 32.500 -0.015 0.000 0.913 201 K HN 0.243 nan 8.250 nan 0.000 0.493 202 P HA 0.120 nan 4.420 nan 0.000 0.255 202 P C -0.897 176.405 177.300 0.003 0.000 1.301 202 P CA -0.110 62.991 63.100 0.002 0.000 0.817 202 P CB -0.123 31.583 31.700 0.009 0.000 1.259 203 c N 0.842 119.441 118.600 -0.002 0.000 4.209 203 c HA -0.097 4.473 4.570 0.000 0.000 0.305 203 c C 0.982 175.080 174.090 0.014 0.000 1.339 203 c CA 0.842 57.173 56.329 0.002 0.000 2.062 203 c CB -2.880 39.630 42.510 0.002 0.000 1.307 203 c HN 0.529 nan 8.230 nan 0.000 0.706 204 D N -0.917 119.495 120.400 0.021 0.000 2.520 204 D HA 0.166 4.806 4.640 0.000 0.000 0.223 204 D C 0.456 176.778 176.300 0.038 0.000 1.186 204 D CA 0.786 54.803 54.000 0.027 0.000 0.821 204 D CB 0.080 40.896 40.800 0.027 0.000 1.072 204 D HN 0.684 nan 8.370 nan 0.000 0.518 205 T N -1.376 113.203 114.554 0.043 0.000 2.930 205 T HA 0.762 5.112 4.350 0.000 0.000 0.290 205 T C 0.026 174.759 174.700 0.055 0.000 1.052 205 T CA -0.864 61.271 62.100 0.057 0.000 1.017 205 T CB 2.342 71.256 68.868 0.077 0.000 1.137 205 T HN 0.246 nan 8.240 nan 0.000 0.511 206 M N -0.588 119.048 119.600 0.060 0.000 2.603 206 M HA 0.573 5.053 4.480 0.000 0.000 0.275 206 M C -1.374 174.960 176.300 0.057 0.000 1.226 206 M CA -1.123 54.211 55.300 0.057 0.000 0.870 206 M CB 2.149 34.775 32.600 0.043 0.000 1.716 206 M HN 0.596 nan 8.290 nan 0.000 0.482 207 K N 2.204 122.639 120.400 0.059 0.000 2.339 207 K HA 0.552 4.873 4.320 0.000 0.000 0.286 207 K C -0.958 175.660 176.600 0.030 0.000 1.050 207 K CA -0.527 55.790 56.287 0.049 0.000 0.956 207 K CB 0.873 33.408 32.500 0.058 0.000 0.990 207 K HN 0.638 nan 8.250 nan 0.000 0.475 208 V N 1.042 120.967 119.914 0.018 0.000 2.628 208 V HA 0.887 5.007 4.120 0.000 0.000 0.306 208 V C 0.182 176.278 176.094 0.003 0.000 1.045 208 V CA 0.062 62.367 62.300 0.008 0.000 0.905 208 V CB 0.799 32.623 31.823 0.002 0.000 0.997 208 V HN 1.053 nan 8.190 nan 0.000 0.436 209 G N 2.389 111.191 108.800 0.003 0.000 2.782 209 G HA2 0.338 4.298 3.960 0.000 0.000 0.228 209 G HA3 0.338 4.298 3.960 0.000 0.000 0.228 209 G C 0.169 175.070 174.900 0.001 0.000 1.372 209 G CA -0.041 45.061 45.100 0.003 0.000 0.862 209 G HN 2.043 nan 8.290 nan 0.000 0.547 210 G N -0.689 108.112 108.800 0.001 0.000 2.531 210 G HA2 0.564 4.525 3.960 0.000 0.000 0.313 210 G HA3 0.564 4.525 3.960 0.000 0.000 0.313 210 G C -0.030 174.859 174.900 -0.019 0.000 1.238 210 G CA -0.281 44.814 45.100 -0.008 0.000 0.994 210 G HN 0.833 nan 8.290 nan 0.000 0.493 211 N N -0.655 118.019 118.700 -0.042 0.000 2.518 211 N HA 0.132 4.872 4.740 0.000 0.000 0.266 211 N C 0.987 176.447 175.510 -0.083 0.000 1.196 211 N CA -0.560 52.440 53.050 -0.083 0.000 0.947 211 N CB 1.631 40.051 38.487 -0.111 0.000 1.098 211 N HN 0.135 nan 8.380 nan 0.000 0.450 212 L N 0.729 121.856 121.223 -0.159 0.000 2.418 212 L HA 0.061 4.401 4.340 0.000 0.000 0.218 212 L C 0.486 177.233 176.870 -0.205 0.000 1.125 212 L CA 1.074 55.814 54.840 -0.166 0.000 0.835 212 L CB -0.642 41.157 42.059 -0.433 0.000 0.953 212 L HN 0.682 nan 8.230 nan 0.000 0.454 213 D N -3.816 116.416 120.400 -0.279 0.000 2.768 213 D HA 0.402 5.042 4.640 0.000 0.000 0.327 213 D C -0.940 175.238 176.300 -0.202 0.000 1.302 213 D CA -0.718 53.147 54.000 -0.225 0.000 0.897 213 D CB 0.915 41.503 40.800 -0.352 0.000 1.420 213 D HN -0.219 nan 8.370 nan 0.000 0.494 214 S N -0.889 114.709 115.700 -0.171 0.000 2.677 214 S HA 0.704 5.174 4.470 0.000 0.000 0.283 214 S C -0.550 173.939 174.600 -0.185 0.000 1.159 214 S CA -1.015 57.083 58.200 -0.170 0.000 1.001 214 S CB 1.560 64.687 63.200 -0.122 0.000 1.032 214 S HN 0.769 nan 8.310 nan 0.000 0.487 215 K N 0.833 121.089 120.400 -0.239 0.000 2.395 215 K HA 0.868 5.188 4.320 0.000 0.000 0.272 215 K C -0.666 175.723 176.600 -0.351 0.000 0.984 215 K CA -1.282 54.847 56.287 -0.263 0.000 0.816 215 K CB 0.877 33.221 32.500 -0.259 0.000 1.504 215 K HN 0.666 nan 8.250 nan 0.000 0.375 216 G N -0.200 108.361 108.800 -0.398 0.000 2.690 216 G HA2 0.547 4.507 3.960 0.000 0.000 0.293 216 G HA3 0.547 4.507 3.960 0.000 0.000 0.293 216 G C -1.962 172.614 174.900 -0.541 0.000 1.399 216 G CA -0.633 44.163 45.100 -0.506 0.000 0.890 216 G HN 0.287 nan 8.290 nan 0.000 0.485 217 Y N -0.033 119.927 120.300 -0.566 0.000 2.304 217 Y HA 0.621 5.171 4.550 0.000 0.000 0.328 217 Y C 0.989 176.462 175.900 -0.712 0.000 1.123 217 Y CA -0.687 56.997 58.100 -0.693 0.000 1.218 217 Y CB 1.818 39.704 38.460 -0.957 0.000 1.207 217 Y HN 0.661 nan 8.280 nan 0.000 0.495 218 G N 2.559 111.258 108.800 -0.167 0.000 2.498 218 G HA2 0.624 4.584 3.960 0.000 0.000 0.312 218 G HA3 0.624 4.584 3.960 0.000 0.000 0.312 218 G C -1.085 174.154 174.900 0.565 0.000 1.230 218 G CA -0.974 44.226 45.100 0.167 0.000 0.968 218 G HN 0.573 nan 8.290 nan 0.000 0.481 219 I N 1.286 122.182 120.570 0.543 0.000 2.441 219 I HA 0.385 4.555 4.170 0.000 0.000 0.287 219 I C 0.742 177.011 176.117 0.254 0.000 1.049 219 I CA -0.254 61.260 61.300 0.355 0.000 1.381 219 I CB 1.409 39.531 38.000 0.205 0.000 1.409 219 I HN 0.478 nan 8.210 nan 0.000 0.523 220 A N 5.189 128.068 122.820 0.100 0.000 2.317 220 A HA 0.796 5.116 4.320 0.000 0.000 0.327 220 A C -0.063 177.417 177.584 -0.174 0.000 1.178 220 A CA -0.409 51.522 52.037 -0.176 0.000 0.817 220 A CB 1.099 19.865 19.000 -0.389 0.000 1.189 220 A HN 0.746 nan 8.150 nan 0.000 0.489 221 T N -0.115 114.306 114.554 -0.221 0.000 2.901 221 T HA 0.765 5.115 4.350 0.000 0.000 0.293 221 T C -3.172 171.394 174.700 -0.225 0.000 1.084 221 T CA -2.226 59.763 62.100 -0.185 0.000 1.008 221 T CB 1.487 70.277 68.868 -0.131 0.000 1.170 221 T HN 0.305 nan 8.240 nan 0.000 0.509 222 P HA 0.172 nan 4.420 nan 0.000 0.267 222 P C -0.261 176.938 177.300 -0.170 0.000 1.200 222 P CA -0.460 62.522 63.100 -0.197 0.000 0.772 222 P CB 0.321 31.927 31.700 -0.157 0.000 0.855 223 K N 2.161 122.457 120.400 -0.174 0.000 2.504 223 K HA 0.045 4.365 4.320 0.000 0.000 0.278 223 K C 1.302 177.844 176.600 -0.098 0.000 1.025 223 K CA 1.391 57.598 56.287 -0.132 0.000 1.093 223 K CB -1.058 31.369 32.500 -0.122 0.000 0.873 223 K HN 0.871 nan 8.250 nan 0.000 0.483 224 G N 2.258 111.011 108.800 -0.079 0.000 2.350 224 G HA2 -0.273 3.687 3.960 0.000 0.000 0.298 224 G HA3 -0.273 3.687 3.960 0.000 0.000 0.298 224 G C 0.119 174.981 174.900 -0.062 0.000 1.037 224 G CA 0.750 45.814 45.100 -0.060 0.000 1.074 224 G HN 0.650 nan 8.290 nan 0.000 0.511 225 S N -0.898 114.759 115.700 -0.072 0.000 2.617 225 S HA 0.699 5.169 4.470 0.000 0.000 0.283 225 S C 1.839 176.404 174.600 -0.058 0.000 1.189 225 S CA 0.635 58.791 58.200 -0.073 0.000 1.036 225 S CB 1.411 64.554 63.200 -0.095 0.000 1.014 225 S HN 1.360 nan 8.310 nan 0.000 0.522 226 S N 3.965 119.632 115.700 -0.055 0.000 2.423 226 S HA -0.067 4.403 4.470 0.000 0.000 0.231 226 S C 1.713 176.290 174.600 -0.037 0.000 1.014 226 S CA 0.421 58.598 58.200 -0.039 0.000 0.965 226 S CB -0.544 62.636 63.200 -0.034 0.000 0.785 226 S HN 0.588 nan 8.310 nan 0.000 0.495 227 L N 2.717 123.901 121.223 -0.065 0.000 2.127 227 L HA 0.072 4.412 4.340 0.000 0.000 0.211 227 L C 2.656 179.513 176.870 -0.021 0.000 1.089 227 L CA 1.265 56.069 54.840 -0.061 0.000 0.757 227 L CB -1.931 40.047 42.059 -0.134 0.000 0.899 227 L HN 0.461 nan 8.230 nan 0.000 0.434 228 G N -0.363 108.419 108.800 -0.031 0.000 2.599 228 G HA2 -0.452 3.508 3.960 0.000 0.000 0.219 228 G HA3 -0.452 3.508 3.960 0.000 0.000 0.219 228 G C 1.559 176.465 174.900 0.011 0.000 1.193 228 G CA 1.302 46.394 45.100 -0.014 0.000 0.778 228 G HN 0.458 nan 8.290 nan 0.000 0.589 229 N N 1.085 119.791 118.700 0.010 0.000 2.025 229 N HA -0.049 4.691 4.740 0.000 0.000 0.194 229 N C 2.430 177.961 175.510 0.034 0.000 1.044 229 N CA 2.323 55.385 53.050 0.021 0.000 0.851 229 N CB -0.551 37.946 38.487 0.016 0.000 1.036 229 N HN 0.306 nan 8.380 nan 0.000 0.422 230 A N -0.174 122.672 122.820 0.044 0.000 1.898 230 A HA -0.045 4.275 4.320 0.000 0.000 0.216 230 A C 2.483 180.111 177.584 0.073 0.000 1.181 230 A CA 1.527 53.603 52.037 0.064 0.000 0.620 230 A CB -0.886 18.165 19.000 0.085 0.000 0.819 230 A HN 0.205 nan 8.150 nan 0.000 0.442 231 V N 0.954 120.914 119.914 0.076 0.000 2.295 231 V HA -0.290 3.830 4.120 0.000 0.000 0.246 231 V C 2.486 178.617 176.094 0.063 0.000 1.049 231 V CA 2.406 64.754 62.300 0.079 0.000 1.024 231 V CB -1.095 30.770 31.823 0.071 0.000 0.648 231 V HN 0.777 nan 8.190 nan 0.000 0.447 232 N N 0.381 119.116 118.700 0.057 0.000 2.043 232 N HA -0.182 4.558 4.740 0.000 0.000 0.193 232 N C 1.680 177.217 175.510 0.045 0.000 1.037 232 N CA 1.942 55.026 53.050 0.058 0.000 0.851 232 N CB -0.368 38.148 38.487 0.048 0.000 1.027 232 N HN 0.444 nan 8.380 nan 0.000 0.422 233 L N -0.297 120.948 121.223 0.037 0.000 2.046 233 L HA -0.101 4.239 4.340 0.000 0.000 0.208 233 L C 2.501 179.376 176.870 0.008 0.000 1.077 233 L CA 1.189 56.044 54.840 0.026 0.000 0.747 233 L CB -0.741 41.336 42.059 0.030 0.000 0.896 233 L HN 0.261 nan 8.230 nan 0.000 0.432 234 A N -0.061 122.763 122.820 0.008 0.000 1.883 234 A HA -0.184 4.136 4.320 0.000 0.000 0.217 234 A C 2.363 179.900 177.584 -0.079 0.000 1.186 234 A CA 2.012 54.018 52.037 -0.052 0.000 0.624 234 A CB -0.952 18.042 19.000 -0.012 0.000 0.822 234 A HN 0.183 nan 8.150 nan 0.000 0.444 235 V N 0.158 120.067 119.914 -0.008 0.000 2.282 235 V HA -0.303 3.817 4.120 0.000 0.000 0.249 235 V C 2.602 178.709 176.094 0.021 0.000 1.057 235 V CA 2.146 64.463 62.300 0.028 0.000 1.032 235 V CB -0.781 31.109 31.823 0.112 0.000 0.645 235 V HN 0.583 nan 8.190 nan 0.000 0.447 236 L N -0.300 120.933 121.223 0.018 0.000 2.046 236 L HA -0.238 4.102 4.340 0.000 0.000 0.208 236 L C 2.603 179.466 176.870 -0.011 0.000 1.077 236 L CA 2.155 57.003 54.840 0.012 0.000 0.747 236 L CB -0.656 41.411 42.059 0.014 0.000 0.896 236 L HN 0.339 nan 8.230 nan 0.000 0.432 237 K N 0.705 121.079 120.400 -0.043 0.000 2.057 237 K HA -0.179 4.142 4.320 0.000 0.000 0.207 237 K C 2.162 178.711 176.600 -0.086 0.000 1.049 237 K CA 1.251 57.499 56.287 -0.064 0.000 0.931 237 K CB -0.090 32.353 32.500 -0.096 0.000 0.714 237 K HN 0.224 nan 8.250 nan 0.000 0.440 238 L N 1.075 122.220 121.223 -0.130 0.000 2.042 238 L HA -0.230 4.110 4.340 0.000 0.000 0.210 238 L C 2.432 179.291 176.870 -0.018 0.000 1.076 238 L CA 1.539 56.318 54.840 -0.102 0.000 0.749 238 L CB -0.710 41.279 42.059 -0.116 0.000 0.893 238 L HN 0.376 nan 8.230 nan 0.000 0.432 239 N N 0.389 119.095 118.700 0.010 0.000 2.106 239 N HA -0.207 4.533 4.740 0.000 0.000 0.188 239 N C 1.737 177.260 175.510 0.023 0.000 1.029 239 N CA 1.520 54.592 53.050 0.037 0.000 0.848 239 N CB 0.027 38.543 38.487 0.048 0.000 1.007 239 N HN 0.292 nan 8.380 nan 0.000 0.423 240 E N -0.400 119.806 120.200 0.011 0.000 2.204 240 E HA -0.124 4.226 4.350 0.000 0.000 0.194 240 E C 1.751 178.358 176.600 0.012 0.000 0.989 240 E CA 0.612 57.018 56.400 0.011 0.000 0.824 240 E CB -0.047 29.657 29.700 0.007 0.000 0.756 240 E HN 0.556 nan 8.360 nan 0.000 0.477 241 Q N -0.716 119.089 119.800 0.009 0.000 2.436 241 Q HA -0.025 4.315 4.340 0.000 0.000 0.209 241 Q C 1.199 177.213 176.000 0.023 0.000 0.965 241 Q CA 0.618 56.431 55.803 0.016 0.000 0.910 241 Q CB 0.419 29.165 28.738 0.014 0.000 0.980 241 Q HN 0.438 nan 8.270 nan 0.000 0.491 242 G N 0.532 109.347 108.800 0.026 0.000 2.179 242 G HA2 -0.285 3.675 3.960 0.000 0.000 0.260 242 G HA3 -0.285 3.675 3.960 0.000 0.000 0.260 242 G C 0.608 175.535 174.900 0.045 0.000 0.977 242 G CA 0.306 45.428 45.100 0.037 0.000 0.641 242 G HN 0.363 nan 8.290 nan 0.000 0.533 243 L N 0.568 121.812 121.223 0.035 0.000 2.042 243 L HA 0.059 4.399 4.340 0.000 0.000 0.210 243 L C 2.754 179.655 176.870 0.051 0.000 1.076 243 L CA 2.704 57.563 54.840 0.033 0.000 0.749 243 L CB -0.909 41.155 42.059 0.008 0.000 0.893 243 L HN 0.504 nan 8.230 nan 0.000 0.432 244 L N -0.534 120.732 121.223 0.071 0.000 2.093 244 L HA -0.211 4.129 4.340 0.000 0.000 0.208 244 L C 2.344 179.333 176.870 0.199 0.000 1.085 244 L CA 1.179 56.106 54.840 0.146 0.000 0.755 244 L CB -0.725 41.451 42.059 0.195 0.000 0.904 244 L HN 0.238 nan 8.230 nan 0.000 0.435 245 D N 0.352 120.833 120.400 0.134 0.000 2.117 245 D HA -0.202 4.438 4.640 0.000 0.000 0.197 245 D C 2.093 178.479 176.300 0.143 0.000 0.987 245 D CA 1.181 55.255 54.000 0.123 0.000 0.829 245 D CB -0.034 40.813 40.800 0.079 0.000 0.961 245 D HN 0.239 nan 8.370 nan 0.000 0.460 246 K N 0.288 120.760 120.400 0.119 0.000 2.063 246 K HA -0.168 4.152 4.320 0.000 0.000 0.208 246 K C 2.024 178.722 176.600 0.164 0.000 1.048 246 K CA 0.783 57.138 56.287 0.113 0.000 0.928 246 K CB -0.069 32.476 32.500 0.075 0.000 0.713 246 K HN -0.051 nan 8.250 nan 0.000 0.442 247 L N 1.423 122.771 121.223 0.209 0.000 2.056 247 L HA -0.122 4.218 4.340 0.000 0.000 0.207 247 L C 2.361 179.593 176.870 0.603 0.000 1.078 247 L CA 1.717 56.762 54.840 0.343 0.000 0.749 247 L CB -0.751 41.381 42.059 0.121 0.000 0.901 247 L HN 0.157 nan 8.230 nan 0.000 0.433 248 K N -0.227 120.481 120.400 0.514 0.000 2.002 248 K HA -0.169 4.151 4.320 0.000 0.000 0.209 248 K C 2.004 178.813 176.600 0.348 0.000 1.048 248 K CA 1.437 57.926 56.287 0.336 0.000 0.930 248 K CB -0.291 32.194 32.500 -0.026 0.000 0.714 248 K HN 0.141 nan 8.250 nan 0.000 0.438 249 N N 0.881 119.748 118.700 0.279 0.000 2.060 249 N HA -0.225 4.515 4.740 0.000 0.000 0.195 249 N C 1.505 177.147 175.510 0.219 0.000 1.028 249 N CA 1.728 54.951 53.050 0.287 0.000 0.861 249 N CB -0.263 38.350 38.487 0.210 0.000 1.029 249 N HN 0.380 nan 8.380 nan 0.000 0.428 250 K N -0.783 119.707 120.400 0.150 0.000 2.026 250 K HA -0.130 4.190 4.320 0.000 0.000 0.208 250 K C 1.525 178.037 176.600 -0.145 0.000 1.048 250 K CA 1.372 57.615 56.287 -0.073 0.000 0.929 250 K CB -0.244 32.121 32.500 -0.226 0.000 0.713 250 K HN 0.244 nan 8.250 nan 0.000 0.439 251 W N -1.085 120.353 121.300 0.229 0.000 3.077 251 W HA 0.141 4.801 4.660 0.000 0.000 0.266 251 W C 1.701 178.241 176.519 0.035 0.000 1.300 251 W CA -0.792 56.626 57.345 0.121 0.000 1.586 251 W CB 0.226 29.742 29.460 0.093 0.000 1.103 251 W HN 0.174 nan 8.180 nan 0.000 0.652 252 W N -1.969 119.333 121.300 0.002 0.000 2.924 252 W HA -0.029 4.631 4.660 0.000 0.000 0.273 252 W C 1.505 177.821 176.519 -0.337 0.000 1.046 252 W CA 0.798 57.965 57.345 -0.297 0.000 1.788 252 W CB -0.820 28.085 29.460 -0.926 0.000 1.127 252 W HN -0.166 nan 8.180 nan 0.000 0.571 253 Y N 0.548 121.054 120.300 0.344 0.000 2.441 253 Y HA -0.003 4.547 4.550 0.000 0.000 0.288 253 Y C 2.005 177.965 175.900 0.100 0.000 1.118 253 Y CA 0.354 58.566 58.100 0.187 0.000 1.215 253 Y CB -1.161 37.394 38.460 0.158 0.000 1.118 253 Y HN -0.185 nan 8.280 nan 0.000 0.547 254 D N 0.767 121.283 120.400 0.192 0.000 2.190 254 D HA -0.136 4.504 4.640 0.000 0.000 0.200 254 D C 0.924 177.245 176.300 0.036 0.000 0.992 254 D CA 1.390 55.437 54.000 0.078 0.000 0.854 254 D CB -0.163 40.641 40.800 0.007 0.000 0.936 254 D HN 0.313 nan 8.370 nan 0.000 0.462 255 K N 0.527 120.950 120.400 0.037 0.000 2.570 255 K HA 0.253 4.574 4.320 0.000 0.000 0.210 255 K C 0.627 177.235 176.600 0.015 0.000 1.048 255 K CA -0.277 56.018 56.287 0.013 0.000 1.167 255 K CB 1.072 33.582 32.500 0.017 0.000 0.892 255 K HN -0.046 nan 8.250 nan 0.000 0.480 256 G N 0.847 109.674 108.800 0.045 0.000 2.406 256 G HA2 0.001 3.961 3.960 0.000 0.000 0.251 256 G HA3 0.001 3.961 3.960 0.000 0.000 0.251 256 G C 0.158 175.059 174.900 0.003 0.000 1.271 256 G CA -0.252 44.866 45.100 0.031 0.000 0.859 256 G HN 0.258 nan 8.290 nan 0.000 0.540 257 E N 0.357 120.539 120.200 -0.029 0.000 2.489 257 E HA 0.096 4.446 4.350 0.000 0.000 0.204 257 E C 0.362 176.955 176.600 -0.012 0.000 1.006 257 E CA -0.187 56.199 56.400 -0.024 0.000 0.936 257 E CB 0.513 30.186 29.700 -0.044 0.000 1.002 257 E HN 0.455 nan 8.360 nan 0.000 0.488 258 c N 0.000 118.598 118.600 -0.004 0.000 2.653 258 c HA 0.000 4.570 4.570 0.000 0.000 0.325 258 c CA 0.000 56.332 56.329 0.005 0.000 1.963 258 c CB 0.000 42.513 42.510 0.005 0.000 2.134 258 c HN 0.000 nan 8.230 nan 0.000 0.568