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 3cz0_1_A DATA FIRST_RESID 2 DATA SEQUENCE PDWVPPEVFD LVAEDKARcM SEHGTTQAQI DDVDKGNLVN EPSITcYMYc DATA SEQUENCE LLEAFSLVDD EANVDEDIML GLLPDQLQER AQSVMGKcLP TSGSDNcNKI DATA SEQUENCE YNLAKcVQES APDVWFVI 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.334 177.300 0.057 0.000 1.155 2 P CA 0.000 63.120 63.100 0.033 0.000 0.800 2 P CB 0.000 31.710 31.700 0.016 0.000 0.726 3 D N -0.209 120.227 120.400 0.060 0.000 2.461 3 D HA -0.076 4.572 4.640 0.014 0.000 0.231 3 D C -0.264 176.122 176.300 0.143 0.000 1.208 3 D CA 0.751 54.812 54.000 0.101 0.000 0.879 3 D CB 0.685 41.534 40.800 0.082 0.000 1.220 3 D HN 0.285 nan 8.370 nan 0.000 0.480 4 W N 1.722 123.024 121.300 0.004 0.000 2.190 4 W HA 0.309 4.978 4.660 0.014 0.000 0.330 4 W C -0.384 176.138 176.519 0.004 0.000 1.299 4 W CA -0.332 57.016 57.345 0.004 0.000 1.215 4 W CB 0.483 29.945 29.460 0.003 0.000 1.147 4 W HN 0.129 nan 8.180 nan 0.000 0.563 5 V N 4.360 123.814 119.914 -0.765 0.000 2.876 5 V HA 0.645 4.774 4.120 0.014 0.000 0.312 5 V C -2.464 172.754 176.094 -1.460 0.000 1.085 5 V CA -2.841 58.989 62.300 -0.783 0.000 0.945 5 V CB 1.628 33.216 31.823 -0.392 0.000 1.017 5 V HN 0.560 nan 8.190 nan 0.000 0.428 6 P HA 0.377 nan 4.420 nan 0.000 0.276 6 P C -2.524 174.490 177.300 -0.476 0.000 1.243 6 P CA -0.647 61.898 63.100 -0.925 0.000 0.768 6 P CB 0.317 31.829 31.700 -0.314 0.000 0.856 7 P HA 0.267 nan 4.420 nan 0.000 0.279 7 P C -0.316 176.908 177.300 -0.126 0.000 1.252 7 P CA -0.458 62.537 63.100 -0.174 0.000 0.811 7 P CB 1.095 32.744 31.700 -0.084 0.000 1.035 8 E N 0.477 120.609 120.200 -0.114 0.000 2.257 8 E HA 0.229 4.587 4.350 0.014 0.000 0.278 8 E C -0.782 175.586 176.600 -0.386 0.000 1.049 8 E CA -0.487 55.766 56.400 -0.245 0.000 0.876 8 E CB 0.518 30.093 29.700 -0.207 0.000 1.035 8 E HN 0.113 nan 8.360 nan 0.000 0.419 9 V N 6.098 125.743 119.914 -0.449 0.000 2.439 9 V HA 0.284 4.412 4.120 0.014 0.000 0.282 9 V C -0.540 175.211 176.094 -0.571 0.000 1.039 9 V CA -0.320 61.786 62.300 -0.323 0.000 0.913 9 V CB 0.625 32.369 31.823 -0.132 0.000 0.983 9 V HN 0.532 nan 8.190 nan 0.000 0.460 10 F N 2.632 122.599 119.950 0.027 0.000 2.427 10 F HA 0.339 4.874 4.527 0.014 0.000 0.348 10 F C 0.403 176.225 175.800 0.037 0.000 1.125 10 F CA -0.632 57.384 58.000 0.028 0.000 0.989 10 F CB 1.371 40.381 39.000 0.018 0.000 1.165 10 F HN 0.452 nan 8.300 nan 0.000 0.442 11 D N 4.927 125.437 120.400 0.183 0.000 2.336 11 D HA 0.119 4.768 4.640 0.014 0.000 0.249 11 D C 1.199 177.599 176.300 0.166 0.000 1.213 11 D CA 0.066 54.153 54.000 0.145 0.000 0.870 11 D CB 0.997 41.860 40.800 0.105 0.000 1.076 11 D HN 0.630 nan 8.370 nan 0.000 0.483 12 L N 3.558 124.877 121.223 0.159 0.000 2.043 12 L HA -0.232 4.116 4.340 0.014 0.000 0.212 12 L C 2.462 179.438 176.870 0.176 0.000 1.075 12 L CA 0.893 55.813 54.840 0.133 0.000 0.752 12 L CB -0.252 41.882 42.059 0.125 0.000 0.891 12 L HN 0.393 nan 8.230 nan 0.000 0.432 13 V N -0.131 119.928 119.914 0.241 0.000 2.295 13 V HA -0.295 3.833 4.120 0.014 0.000 0.246 13 V C 2.722 178.918 176.094 0.170 0.000 1.049 13 V CA 1.859 64.307 62.300 0.246 0.000 1.024 13 V CB -0.895 31.032 31.823 0.172 0.000 0.648 13 V HN 0.498 nan 8.190 nan 0.000 0.447 14 A N -0.480 122.426 122.820 0.144 0.000 1.902 14 A HA -0.182 4.146 4.320 0.014 0.000 0.217 14 A C 2.193 179.856 177.584 0.131 0.000 1.181 14 A CA 1.579 53.694 52.037 0.130 0.000 0.623 14 A CB -0.377 18.692 19.000 0.115 0.000 0.818 14 A HN 0.528 nan 8.150 nan 0.000 0.443 15 E N 0.441 120.719 120.200 0.130 0.000 2.107 15 E HA -0.140 4.218 4.350 0.014 0.000 0.191 15 E C 1.397 178.041 176.600 0.074 0.000 0.982 15 E CA 1.186 57.649 56.400 0.104 0.000 0.809 15 E CB -0.400 29.353 29.700 0.088 0.000 0.756 15 E HN 0.575 nan 8.360 nan 0.000 0.459 16 D N 1.091 121.532 120.400 0.069 0.000 2.097 16 D HA -0.104 4.544 4.640 0.014 0.000 0.197 16 D C 1.869 178.226 176.300 0.094 0.000 0.984 16 D CA 0.961 54.988 54.000 0.046 0.000 0.826 16 D CB -0.136 40.681 40.800 0.028 0.000 0.973 16 D HN 0.142 nan 8.370 nan 0.000 0.460 17 K N 0.754 121.238 120.400 0.140 0.000 2.032 17 K HA -0.108 4.221 4.320 0.014 0.000 0.209 17 K C 2.153 178.903 176.600 0.250 0.000 1.048 17 K CA 1.340 57.765 56.287 0.231 0.000 0.927 17 K CB -0.135 32.509 32.500 0.241 0.000 0.712 17 K HN 0.037 nan 8.250 nan 0.000 0.441 18 A N 1.568 124.488 122.820 0.166 0.000 1.877 18 A HA -0.200 4.128 4.320 0.014 0.000 0.216 18 A C 2.143 179.803 177.584 0.126 0.000 1.186 18 A CA 1.604 53.722 52.037 0.135 0.000 0.620 18 A CB -0.503 18.559 19.000 0.103 0.000 0.822 18 A HN 0.257 nan 8.150 nan 0.000 0.443 19 R N -0.648 119.914 120.500 0.104 0.000 2.070 19 R HA -0.161 4.187 4.340 0.014 0.000 0.233 19 R C 2.197 178.573 176.300 0.128 0.000 1.137 19 R CA 2.070 58.217 56.100 0.078 0.000 0.945 19 R CB -0.769 29.555 30.300 0.040 0.000 0.845 19 R HN 0.544 nan 8.270 nan 0.000 0.430 20 c N 0.736 119.450 118.600 0.189 0.000 2.429 20 c HA -0.107 4.471 4.570 0.014 0.000 0.277 20 c C 2.745 177.130 174.090 0.491 0.000 1.262 20 c CA 0.968 57.490 56.329 0.322 0.000 1.733 20 c CB -0.847 41.749 42.510 0.145 0.000 2.010 20 c HN 0.647 nan 8.230 nan 0.000 0.483 21 M N 0.643 120.506 119.600 0.439 0.000 2.080 21 M HA -0.173 4.315 4.480 0.014 0.000 0.260 21 M C 2.448 178.839 176.300 0.151 0.000 1.068 21 M CA 2.237 57.695 55.300 0.264 0.000 1.109 21 M CB -0.361 32.325 32.600 0.144 0.000 1.342 21 M HN 0.421 nan 8.290 nan 0.000 0.405 22 S N 0.005 115.771 115.700 0.109 0.000 2.383 22 S HA -0.149 4.329 4.470 0.014 0.000 0.227 22 S C 1.513 176.103 174.600 -0.017 0.000 1.026 22 S CA 1.585 59.808 58.200 0.039 0.000 0.981 22 S CB -0.331 62.886 63.200 0.028 0.000 0.818 22 S HN 0.644 nan 8.310 nan 0.000 0.472 23 E N -0.823 119.340 120.200 -0.061 0.000 2.427 23 E HA 0.001 4.359 4.350 0.014 0.000 0.196 23 E C 0.713 176.949 176.600 -0.607 0.000 1.028 23 E CA 0.552 56.769 56.400 -0.305 0.000 0.864 23 E CB 0.077 29.572 29.700 -0.342 0.000 0.813 23 E HN 0.645 nan 8.360 nan 0.000 0.514 24 H N -1.260 117.860 119.070 0.083 0.000 2.785 24 H HA 0.214 4.779 4.556 0.016 0.000 0.268 24 H C 0.969 176.330 175.328 0.054 0.000 1.153 24 H CA 0.522 56.618 56.048 0.080 0.000 1.111 24 H CB 1.359 31.204 29.762 0.138 0.000 1.633 24 H HN 0.235 nan 8.280 nan 0.000 0.576 25 G N 2.183 111.030 108.800 0.078 0.000 2.179 25 G HA2 -0.293 3.675 3.960 0.014 0.000 0.257 25 G HA3 -0.293 3.675 3.960 0.014 0.000 0.257 25 G C 0.232 175.152 174.900 0.033 0.000 1.010 25 G CA 0.675 45.801 45.100 0.043 0.000 0.736 25 G HN 0.331 nan 8.290 nan 0.000 0.513 26 T N 1.501 116.074 114.554 0.033 0.000 2.851 26 T HA 0.520 4.878 4.350 0.014 0.000 0.298 26 T C 1.017 175.673 174.700 -0.074 0.000 0.977 26 T CA 0.473 62.539 62.100 -0.056 0.000 1.126 26 T CB 1.422 70.167 68.868 -0.206 0.000 0.916 26 T HN 0.877 nan 8.240 nan 0.000 0.529 27 T N 0.841 115.351 114.554 -0.073 0.000 2.874 27 T HA 0.228 4.586 4.350 0.014 0.000 0.281 27 T C 1.300 175.954 174.700 -0.076 0.000 0.994 27 T CA -0.739 61.328 62.100 -0.055 0.000 1.015 27 T CB 1.165 70.012 68.868 -0.035 0.000 1.028 27 T HN 0.391 nan 8.240 nan 0.000 0.523 28 Q N 1.260 121.034 119.800 -0.044 0.000 2.124 28 Q HA 0.016 4.365 4.340 0.014 0.000 0.202 28 Q C 2.335 178.315 176.000 -0.032 0.000 0.977 28 Q CA 2.211 57.992 55.803 -0.035 0.000 0.850 28 Q CB -1.127 27.606 28.738 -0.008 0.000 0.901 28 Q HN 0.928 nan 8.270 nan 0.000 0.429 29 A N 0.139 122.944 122.820 -0.026 0.000 1.908 29 A HA -0.270 4.058 4.320 0.014 0.000 0.218 29 A C 2.036 179.604 177.584 -0.027 0.000 1.181 29 A CA 1.763 53.789 52.037 -0.019 0.000 0.627 29 A CB -0.607 18.384 19.000 -0.015 0.000 0.818 29 A HN 0.567 nan 8.150 nan 0.000 0.445 30 Q N -0.681 119.090 119.800 -0.049 0.000 2.084 30 Q HA -0.106 4.242 4.340 0.014 0.000 0.202 30 Q C 2.045 177.994 176.000 -0.084 0.000 0.978 30 Q CA 1.479 57.244 55.803 -0.062 0.000 0.844 30 Q CB -0.319 28.366 28.738 -0.088 0.000 0.898 30 Q HN 0.749 nan 8.270 nan 0.000 0.426 31 I N 1.148 121.633 120.570 -0.142 0.000 2.264 31 I HA -0.287 3.891 4.170 0.014 0.000 0.248 31 I C 1.498 177.634 176.117 0.032 0.000 1.111 31 I CA 1.013 62.242 61.300 -0.119 0.000 1.382 31 I CB -0.242 37.686 38.000 -0.120 0.000 1.060 31 I HN 0.170 nan 8.210 nan 0.000 0.418 32 D N 0.722 121.134 120.400 0.020 0.000 2.144 32 D HA -0.163 4.485 4.640 0.014 0.000 0.200 32 D C 1.759 178.090 176.300 0.053 0.000 0.978 32 D CA 1.144 55.172 54.000 0.045 0.000 0.833 32 D CB -0.368 40.448 40.800 0.026 0.000 0.961 32 D HN 0.302 nan 8.370 nan 0.000 0.470 33 D N 0.264 120.682 120.400 0.031 0.000 2.097 33 D HA -0.095 4.553 4.640 0.014 0.000 0.195 33 D C 2.322 178.651 176.300 0.049 0.000 0.989 33 D CA 0.455 54.466 54.000 0.018 0.000 0.827 33 D CB -0.246 40.557 40.800 0.004 0.000 0.966 33 D HN 0.062 nan 8.370 nan 0.000 0.456 34 V N 1.637 121.622 119.914 0.119 0.000 2.343 34 V HA -0.207 3.921 4.120 0.014 0.000 0.247 34 V C 1.828 178.160 176.094 0.396 0.000 1.051 34 V CA 1.661 64.115 62.300 0.257 0.000 1.036 34 V CB -0.419 31.611 31.823 0.345 0.000 0.654 34 V HN 0.065 nan 8.190 nan 0.000 0.451 35 D N 0.121 120.703 120.400 0.303 0.000 2.182 35 D HA -0.147 4.501 4.640 0.014 0.000 0.201 35 D C 2.126 178.618 176.300 0.320 0.000 0.986 35 D CA 1.230 55.420 54.000 0.318 0.000 0.847 35 D CB -0.142 40.777 40.800 0.197 0.000 0.942 35 D HN 0.446 nan 8.370 nan 0.000 0.467 36 K N -0.951 119.541 120.400 0.152 0.000 2.393 36 K HA 0.218 4.546 4.320 0.014 0.000 0.193 36 K C 1.013 177.482 176.600 -0.219 0.000 1.026 36 K CA 0.492 56.801 56.287 0.036 0.000 1.064 36 K CB 0.976 33.474 32.500 -0.004 0.000 0.833 36 K HN 0.115 nan 8.250 nan 0.000 0.521 37 G N 2.029 110.544 108.800 -0.475 0.000 2.131 37 G HA2 -0.173 3.796 3.960 0.014 0.000 0.223 37 G HA3 -0.173 3.796 3.960 0.014 0.000 0.223 37 G C -0.677 173.819 174.900 -0.673 0.000 0.990 37 G CA -0.542 43.798 45.100 -1.266 0.000 0.671 37 G HN 0.210 nan 8.290 nan 0.000 0.521 38 N N 0.882 119.392 118.700 -0.316 0.000 2.527 38 N HA 0.545 5.293 4.740 0.014 0.000 0.236 38 N C 0.264 175.721 175.510 -0.089 0.000 0.999 38 N CA 0.088 53.031 53.050 -0.180 0.000 0.935 38 N CB 1.199 39.621 38.487 -0.108 0.000 1.132 38 N HN 0.408 nan 8.380 nan 0.000 0.511 39 L N 0.926 122.111 121.223 -0.063 0.000 2.322 39 L HA 0.734 5.083 4.340 0.014 0.000 0.269 39 L C 0.306 177.263 176.870 0.146 0.000 1.012 39 L CA -1.294 53.590 54.840 0.074 0.000 0.815 39 L CB 1.761 43.896 42.059 0.128 0.000 1.295 39 L HN 0.122 nan 8.230 nan 0.000 0.438 40 V N -1.849 118.157 119.914 0.152 0.000 3.078 40 V HA 0.476 4.604 4.120 0.014 0.000 0.311 40 V C -0.643 175.342 176.094 -0.182 0.000 1.138 40 V CA -0.851 61.474 62.300 0.041 0.000 1.007 40 V CB 1.951 33.766 31.823 -0.015 0.000 1.045 40 V HN 0.743 nan 8.190 nan 0.000 0.432 41 N N 1.755 120.116 118.700 -0.566 0.000 3.303 41 N HA 0.242 4.991 4.740 0.014 0.000 0.304 41 N C -0.370 174.936 175.510 -0.341 0.000 1.302 41 N CA 0.020 52.541 53.050 -0.881 0.000 1.213 41 N CB -0.425 37.383 38.487 -1.131 0.000 1.481 41 N HN 0.898 nan 8.380 nan 0.000 0.546 42 E N 0.436 120.528 120.200 -0.180 0.000 2.234 42 E HA 0.244 4.603 4.350 0.014 0.000 0.266 42 E C -1.799 174.788 176.600 -0.022 0.000 0.877 42 E CA -2.083 54.269 56.400 -0.080 0.000 0.758 42 E CB 1.955 31.625 29.700 -0.049 0.000 1.170 42 E HN 0.183 nan 8.360 nan 0.000 0.415 43 P HA -0.158 nan 4.420 nan 0.000 0.218 43 P C 1.069 178.414 177.300 0.075 0.000 1.148 43 P CA 1.128 64.249 63.100 0.034 0.000 0.822 43 P CB 0.306 32.028 31.700 0.038 0.000 0.784 44 S N -0.820 114.923 115.700 0.072 0.000 2.419 44 S HA -0.078 4.400 4.470 0.014 0.000 0.233 44 S C 1.844 176.505 174.600 0.100 0.000 1.016 44 S CA 0.762 59.020 58.200 0.097 0.000 0.974 44 S CB -0.531 62.700 63.200 0.052 0.000 0.786 44 S HN 0.074 nan 8.310 nan 0.000 0.492 45 I N 1.330 121.955 120.570 0.091 0.000 2.512 45 I HA -0.054 4.124 4.170 0.014 0.000 0.247 45 I C 2.792 179.038 176.117 0.215 0.000 1.094 45 I CA 1.661 63.045 61.300 0.140 0.000 1.427 45 I CB -1.731 36.334 38.000 0.108 0.000 1.149 45 I HN 0.401 nan 8.210 nan 0.000 0.438 46 T N -1.521 113.126 114.554 0.156 0.000 2.896 46 T HA -0.096 4.262 4.350 0.014 0.000 0.263 46 T C 2.082 176.860 174.700 0.131 0.000 1.050 46 T CA 0.896 63.103 62.100 0.180 0.000 1.140 46 T CB -0.871 68.095 68.868 0.163 0.000 0.877 46 T HN 0.241 nan 8.240 nan 0.000 0.457 47 c N 0.457 119.074 118.600 0.027 0.000 2.446 47 c HA 0.158 4.736 4.570 0.014 0.000 0.279 47 c C 2.329 176.196 174.090 -0.372 0.000 1.366 47 c CA -0.041 56.169 56.329 -0.200 0.000 1.763 47 c CB -1.671 40.669 42.510 -0.284 0.000 1.929 47 c HN 0.657 nan 8.230 nan 0.000 0.509 48 Y N 1.711 121.873 120.300 -0.230 0.000 2.145 48 Y HA -0.193 4.365 4.550 0.014 0.000 0.286 48 Y C 2.387 178.302 175.900 0.025 0.000 1.145 48 Y CA 1.723 59.777 58.100 -0.075 0.000 1.148 48 Y CB -0.526 37.970 38.460 0.061 0.000 0.981 48 Y HN 0.226 nan 8.280 nan 0.000 0.507 49 M N -1.261 118.385 119.600 0.077 0.000 2.080 49 M HA -0.262 4.227 4.480 0.014 0.000 0.260 49 M C 2.100 178.389 176.300 -0.018 0.000 1.068 49 M CA 2.274 57.586 55.300 0.021 0.000 1.109 49 M CB -0.840 31.873 32.600 0.190 0.000 1.342 49 M HN 0.436 nan 8.290 nan 0.000 0.405 50 Y N 0.031 120.282 120.300 -0.082 0.000 2.081 50 Y HA -0.407 4.150 4.550 0.011 0.000 0.280 50 Y C 2.849 178.684 175.900 -0.108 0.000 1.163 50 Y CA 1.910 59.962 58.100 -0.080 0.000 1.135 50 Y CB -0.446 37.968 38.460 -0.076 0.000 0.970 50 Y HN 0.395 nan 8.280 nan 0.000 0.498 51 c N 0.584 119.253 118.600 0.115 0.000 2.398 51 c HA -0.239 4.339 4.570 0.014 0.000 0.276 51 c C 2.639 176.710 174.090 -0.032 0.000 1.222 51 c CA 1.680 58.042 56.329 0.055 0.000 1.746 51 c CB -1.544 40.971 42.510 0.007 0.000 2.039 51 c HN 0.665 nan 8.230 nan 0.000 0.470 52 L N 0.121 121.252 121.223 -0.153 0.000 2.046 52 L HA -0.133 4.215 4.340 0.014 0.000 0.208 52 L C 2.632 179.511 176.870 0.015 0.000 1.077 52 L CA 1.393 56.173 54.840 -0.100 0.000 0.747 52 L CB -0.655 41.284 42.059 -0.200 0.000 0.896 52 L HN 0.406 nan 8.230 nan 0.000 0.432 53 L N -0.360 120.830 121.223 -0.055 0.000 2.046 53 L HA -0.216 4.133 4.340 0.014 0.000 0.208 53 L C 2.591 179.434 176.870 -0.044 0.000 1.077 53 L CA 1.326 56.125 54.840 -0.068 0.000 0.747 53 L CB -0.468 41.474 42.059 -0.193 0.000 0.896 53 L HN 0.314 nan 8.230 nan 0.000 0.432 54 E N 0.370 120.530 120.200 -0.067 0.000 2.204 54 E HA -0.194 4.165 4.350 0.014 0.000 0.194 54 E C 2.093 178.664 176.600 -0.049 0.000 0.989 54 E CA 0.864 57.245 56.400 -0.032 0.000 0.824 54 E CB 0.065 29.818 29.700 0.089 0.000 0.756 54 E HN 0.463 nan 8.360 nan 0.000 0.477 55 A N -0.290 122.477 122.820 -0.089 0.000 2.168 55 A HA -0.052 4.277 4.320 0.014 0.000 0.215 55 A C 0.924 178.160 177.584 -0.580 0.000 1.152 55 A CA 0.558 52.423 52.037 -0.287 0.000 0.716 55 A CB -0.180 18.624 19.000 -0.326 0.000 0.794 55 A HN 0.290 nan 8.150 nan 0.000 0.465 56 F N -0.939 118.975 119.950 -0.061 0.000 2.764 56 F HA 0.246 4.780 4.527 0.012 0.000 0.310 56 F C 1.110 176.869 175.800 -0.068 0.000 1.124 56 F CA 0.273 58.235 58.000 -0.063 0.000 1.252 56 F CB 0.083 39.036 39.000 -0.079 0.000 1.010 56 F HN 0.094 nan 8.300 nan 0.000 0.518 57 S N 0.096 115.809 115.700 0.022 0.000 3.476 57 S HA -0.236 4.243 4.470 0.014 0.000 0.309 57 S C 1.303 175.895 174.600 -0.013 0.000 1.222 57 S CA 0.727 58.926 58.200 -0.003 0.000 0.922 57 S CB -1.860 61.339 63.200 -0.001 0.000 1.023 57 S HN 0.461 nan 8.310 nan 0.000 0.591 58 L N -0.471 120.741 121.223 -0.018 0.000 2.313 58 L HA 0.240 4.588 4.340 0.014 0.000 0.214 58 L C 0.961 177.765 176.870 -0.110 0.000 1.119 58 L CA 0.808 55.608 54.840 -0.067 0.000 0.809 58 L CB 0.134 42.141 42.059 -0.087 0.000 0.933 58 L HN 0.381 nan 8.230 nan 0.000 0.449 59 V N -0.410 119.422 119.914 -0.137 0.000 2.925 59 V HA 0.312 4.440 4.120 0.014 0.000 0.311 59 V C -1.288 174.752 176.094 -0.089 0.000 1.104 59 V CA -0.952 61.241 62.300 -0.178 0.000 0.954 59 V CB 2.322 33.888 31.823 -0.428 0.000 1.022 59 V HN 0.234 nan 8.190 nan 0.000 0.427 60 D N 2.816 123.201 120.400 -0.024 0.000 2.511 60 D HA 0.237 4.886 4.640 0.014 0.000 0.276 60 D C 0.310 176.700 176.300 0.150 0.000 1.220 60 D CA 0.007 54.033 54.000 0.043 0.000 1.077 60 D CB 0.517 41.337 40.800 0.034 0.000 1.126 60 D HN 0.594 nan 8.370 nan 0.000 0.583 61 D N -2.033 118.452 120.400 0.141 0.000 2.324 61 D HA -0.019 4.630 4.640 0.014 0.000 0.235 61 D C 0.096 176.480 176.300 0.140 0.000 1.095 61 D CA 0.187 54.286 54.000 0.166 0.000 0.871 61 D CB -0.320 40.529 40.800 0.081 0.000 0.906 61 D HN 0.591 nan 8.370 nan 0.000 0.522 62 E N -0.400 119.894 120.200 0.156 0.000 2.812 62 E HA 0.442 4.800 4.350 0.014 0.000 0.211 62 E C 0.189 176.877 176.600 0.147 0.000 0.986 62 E CA -0.023 56.446 56.400 0.115 0.000 1.119 62 E CB 0.830 30.569 29.700 0.065 0.000 1.046 62 E HN 0.224 nan 8.360 nan 0.000 0.474 63 A N 1.363 124.339 122.820 0.260 0.000 2.887 63 A HA -0.195 4.133 4.320 0.014 0.000 0.257 63 A C -0.263 177.359 177.584 0.063 0.000 1.372 63 A CA 0.537 52.700 52.037 0.210 0.000 0.879 63 A CB -1.953 17.188 19.000 0.235 0.000 1.082 63 A HN 0.356 nan 8.150 nan 0.000 0.703 64 N N 0.177 118.900 118.700 0.038 0.000 2.408 64 N HA 0.415 5.163 4.740 0.014 0.000 0.257 64 N C -0.203 175.286 175.510 -0.035 0.000 1.064 64 N CA 0.048 53.100 53.050 0.004 0.000 0.952 64 N CB 1.547 40.040 38.487 0.011 0.000 1.093 64 N HN 0.212 nan 8.380 nan 0.000 0.490 65 V N 1.727 121.613 119.914 -0.047 0.000 2.607 65 V HA 0.062 4.190 4.120 0.014 0.000 0.289 65 V C 0.472 176.534 176.094 -0.054 0.000 1.053 65 V CA -0.505 61.752 62.300 -0.072 0.000 0.996 65 V CB 1.580 33.357 31.823 -0.077 0.000 0.995 65 V HN 0.526 nan 8.190 nan 0.000 0.476 66 D N 3.319 123.684 120.400 -0.060 0.000 2.428 66 D HA 0.118 4.766 4.640 0.014 0.000 0.221 66 D C 0.932 177.199 176.300 -0.055 0.000 1.123 66 D CA -0.157 53.815 54.000 -0.047 0.000 0.869 66 D CB 1.325 42.102 40.800 -0.039 0.000 1.032 66 D HN 0.768 nan 8.370 nan 0.000 0.506 67 E N 2.773 122.944 120.200 -0.048 0.000 2.153 67 E HA -0.187 4.172 4.350 0.014 0.000 0.194 67 E C 0.588 177.155 176.600 -0.055 0.000 0.988 67 E CA 1.088 57.456 56.400 -0.053 0.000 0.811 67 E CB 0.366 30.043 29.700 -0.039 0.000 0.746 67 E HN 0.411 nan 8.360 nan 0.000 0.466 68 D N 0.514 120.888 120.400 -0.044 0.000 2.117 68 D HA -0.127 4.521 4.640 0.014 0.000 0.198 68 D C 2.097 178.367 176.300 -0.049 0.000 0.982 68 D CA 0.981 54.956 54.000 -0.041 0.000 0.828 68 D CB -0.144 40.638 40.800 -0.030 0.000 0.967 68 D HN 0.334 nan 8.370 nan 0.000 0.464 69 I N 0.573 121.114 120.570 -0.048 0.000 2.208 69 I HA -0.289 3.889 4.170 0.014 0.000 0.245 69 I C 2.454 178.522 176.117 -0.083 0.000 1.097 69 I CA 0.843 62.111 61.300 -0.052 0.000 1.363 69 I CB -0.201 37.777 38.000 -0.037 0.000 1.051 69 I HN -0.013 nan 8.210 nan 0.000 0.413 70 M N 0.964 120.502 119.600 -0.103 0.000 2.117 70 M HA -0.179 4.310 4.480 0.014 0.000 0.262 70 M C 2.097 178.302 176.300 -0.160 0.000 1.065 70 M CA 1.902 57.108 55.300 -0.156 0.000 1.114 70 M CB -0.382 32.120 32.600 -0.164 0.000 1.361 70 M HN 0.094 nan 8.290 nan 0.000 0.408 71 L N -0.758 120.397 121.223 -0.114 0.000 2.131 71 L HA -0.102 4.246 4.340 0.014 0.000 0.210 71 L C 2.395 179.211 176.870 -0.091 0.000 1.092 71 L CA 1.143 55.926 54.840 -0.096 0.000 0.759 71 L CB -1.287 40.734 42.059 -0.064 0.000 0.903 71 L HN 0.560 nan 8.230 nan 0.000 0.435 72 G N -0.248 108.501 108.800 -0.084 0.000 2.422 72 G HA2 -0.166 3.802 3.960 0.014 0.000 0.218 72 G HA3 -0.166 3.802 3.960 0.014 0.000 0.218 72 G C 1.575 176.419 174.900 -0.094 0.000 1.140 72 G CA 0.331 45.387 45.100 -0.073 0.000 0.775 72 G HN 0.253 nan 8.290 nan 0.000 0.545 73 L N -0.075 121.067 121.223 -0.135 0.000 2.240 73 L HA 0.231 4.580 4.340 0.014 0.000 0.211 73 L C 1.073 177.837 176.870 -0.177 0.000 1.106 73 L CA -0.102 54.634 54.840 -0.172 0.000 0.793 73 L CB -0.355 41.558 42.059 -0.243 0.000 0.927 73 L HN 0.105 nan 8.230 nan 0.000 0.446 74 L N 1.505 122.619 121.223 -0.182 0.000 2.426 74 L HA 0.166 4.514 4.340 0.014 0.000 0.271 74 L C -1.806 175.025 176.870 -0.065 0.000 1.169 74 L CA -1.775 52.974 54.840 -0.153 0.000 0.836 74 L CB 0.029 41.997 42.059 -0.151 0.000 1.112 74 L HN -0.130 nan 8.230 nan 0.000 0.465 75 P HA 0.026 nan 4.420 nan 0.000 0.272 75 P C -0.339 176.962 177.300 0.002 0.000 1.230 75 P CA -0.351 62.748 63.100 -0.002 0.000 0.788 75 P CB 0.842 32.557 31.700 0.025 0.000 0.949 76 D N 0.628 121.027 120.400 -0.002 0.000 2.116 76 D HA -0.197 4.451 4.640 0.014 0.000 0.193 76 D C 1.978 178.282 176.300 0.007 0.000 0.998 76 D CA 1.552 55.552 54.000 -0.001 0.000 0.836 76 D CB -0.387 40.411 40.800 -0.002 0.000 0.951 76 D HN 0.536 nan 8.370 nan 0.000 0.449 77 Q N 0.269 120.077 119.800 0.013 0.000 2.439 77 Q HA -0.120 4.229 4.340 0.014 0.000 0.211 77 Q C 1.730 177.746 176.000 0.027 0.000 0.978 77 Q CA 0.888 56.702 55.803 0.017 0.000 0.897 77 Q CB -0.296 28.452 28.738 0.017 0.000 0.956 77 Q HN 0.371 nan 8.270 nan 0.000 0.483 78 L N -0.174 121.073 121.223 0.039 0.000 2.766 78 L HA 0.129 4.477 4.340 0.014 0.000 0.242 78 L C 2.140 179.036 176.870 0.043 0.000 1.136 78 L CA -0.068 54.808 54.840 0.060 0.000 0.933 78 L CB 0.166 42.300 42.059 0.125 0.000 1.241 78 L HN 0.083 nan 8.230 nan 0.000 0.522 79 Q N 0.632 120.444 119.800 0.019 0.000 2.045 79 Q HA -0.268 4.080 4.340 0.014 0.000 0.206 79 Q C 1.770 177.774 176.000 0.008 0.000 0.991 79 Q CA 2.089 57.895 55.803 0.004 0.000 0.851 79 Q CB 0.043 28.779 28.738 -0.004 0.000 0.911 79 Q HN 0.439 nan 8.270 nan 0.000 0.418 80 E N 0.155 120.362 120.200 0.011 0.000 2.047 80 E HA -0.139 4.220 4.350 0.014 0.000 0.191 80 E C 1.978 178.587 176.600 0.015 0.000 0.987 80 E CA 0.991 57.396 56.400 0.009 0.000 0.799 80 E CB -0.003 29.702 29.700 0.008 0.000 0.752 80 E HN 0.196 nan 8.360 nan 0.000 0.449 81 R N 0.242 120.756 120.500 0.024 0.000 2.096 81 R HA -0.042 4.306 4.340 0.014 0.000 0.235 81 R C 2.319 178.643 176.300 0.040 0.000 1.127 81 R CA 1.168 57.286 56.100 0.031 0.000 0.968 81 R CB -0.352 29.970 30.300 0.037 0.000 0.861 81 R HN 0.156 nan 8.270 nan 0.000 0.440 82 A N 0.800 123.647 122.820 0.046 0.000 1.902 82 A HA -0.244 4.084 4.320 0.014 0.000 0.217 82 A C 2.099 179.693 177.584 0.015 0.000 1.181 82 A CA 1.383 53.446 52.037 0.043 0.000 0.623 82 A CB -0.428 18.588 19.000 0.026 0.000 0.818 82 A HN 0.233 nan 8.150 nan 0.000 0.443 83 Q N 0.109 119.912 119.800 0.006 0.000 2.077 83 Q HA -0.153 4.196 4.340 0.014 0.000 0.206 83 Q C 2.286 178.289 176.000 0.005 0.000 0.989 83 Q CA 2.388 58.191 55.803 -0.000 0.000 0.853 83 Q CB -0.361 28.376 28.738 -0.002 0.000 0.907 83 Q HN 0.578 nan 8.270 nan 0.000 0.418 84 S N -1.199 114.507 115.700 0.011 0.000 2.371 84 S HA -0.083 4.395 4.470 0.014 0.000 0.224 84 S C 1.878 176.487 174.600 0.015 0.000 1.029 84 S CA 1.065 59.272 58.200 0.011 0.000 0.978 84 S CB -0.231 62.977 63.200 0.013 0.000 0.833 84 S HN 0.256 nan 8.310 nan 0.000 0.466 85 V N 2.230 122.158 119.914 0.024 0.000 2.343 85 V HA -0.183 3.945 4.120 0.014 0.000 0.247 85 V C 2.236 178.343 176.094 0.022 0.000 1.051 85 V CA 1.659 63.977 62.300 0.031 0.000 1.036 85 V CB -0.585 31.270 31.823 0.053 0.000 0.654 85 V HN 0.486 nan 8.190 nan 0.000 0.451 86 M N 0.050 119.658 119.600 0.014 0.000 2.229 86 M HA -0.066 4.423 4.480 0.014 0.000 0.264 86 M C 2.245 178.546 176.300 0.001 0.000 1.063 86 M CA 1.754 57.054 55.300 0.001 0.000 1.114 86 M CB -0.789 31.803 32.600 -0.014 0.000 1.387 86 M HN 0.514 nan 8.290 nan 0.000 0.420 87 G N 0.550 109.351 108.800 0.002 0.000 2.418 87 G HA2 -0.245 3.723 3.960 0.014 0.000 0.217 87 G HA3 -0.245 3.723 3.960 0.014 0.000 0.217 87 G C 1.601 176.504 174.900 0.005 0.000 1.158 87 G CA 0.983 46.084 45.100 0.002 0.000 0.771 87 G HN 0.407 nan 8.290 nan 0.000 0.545 88 K N -0.662 119.743 120.400 0.008 0.000 2.103 88 K HA -0.000 4.328 4.320 0.014 0.000 0.204 88 K C 1.958 178.563 176.600 0.010 0.000 1.052 88 K CA 1.236 57.528 56.287 0.009 0.000 0.945 88 K CB -0.143 32.364 32.500 0.012 0.000 0.722 88 K HN 0.333 nan 8.250 nan 0.000 0.443 89 c N 0.523 119.129 118.600 0.011 0.000 2.926 89 c HA 0.393 4.971 4.570 0.014 0.000 0.272 89 c C 0.422 174.517 174.090 0.008 0.000 1.249 89 c CA -0.685 55.651 56.329 0.011 0.000 1.691 89 c CB -0.396 42.124 42.510 0.017 0.000 1.983 89 c HN 0.289 nan 8.230 nan 0.000 0.615 90 L N 1.926 123.151 121.223 0.004 0.000 2.333 90 L HA 0.496 4.844 4.340 0.014 0.000 0.269 90 L C -1.997 174.875 176.870 0.003 0.000 1.010 90 L CA -1.429 53.411 54.840 0.001 0.000 0.818 90 L CB 1.154 43.208 42.059 -0.008 0.000 1.306 90 L HN -0.036 nan 8.230 nan 0.000 0.430 91 P HA 0.156 nan 4.420 nan 0.000 0.274 91 P C -0.576 176.731 177.300 0.012 0.000 1.256 91 P CA -0.415 62.689 63.100 0.005 0.000 0.795 91 P CB 0.376 32.081 31.700 0.008 0.000 1.038 92 T N -1.846 112.718 114.554 0.016 0.000 2.856 92 T HA 0.456 4.815 4.350 0.014 0.000 0.306 92 T C 0.215 174.938 174.700 0.037 0.000 1.062 92 T CA -0.464 61.653 62.100 0.028 0.000 1.083 92 T CB -0.125 68.765 68.868 0.036 0.000 0.984 92 T HN 0.612 nan 8.240 nan 0.000 0.542 93 S N -0.105 115.623 115.700 0.045 0.000 2.541 93 S HA 0.900 5.378 4.470 0.014 0.000 0.271 93 S C -0.222 174.416 174.600 0.064 0.000 1.133 93 S CA -0.376 57.853 58.200 0.049 0.000 0.876 93 S CB 1.702 64.924 63.200 0.038 0.000 1.105 93 S HN 1.813 nan 8.310 nan 0.000 0.470 94 G N 0.617 109.455 108.800 0.065 0.000 2.327 94 G HA2 0.399 4.367 3.960 0.014 0.000 0.291 94 G HA3 0.399 4.367 3.960 0.014 0.000 0.291 94 G C 0.139 175.076 174.900 0.062 0.000 1.290 94 G CA 0.009 45.154 45.100 0.076 0.000 0.857 94 G HN 1.610 nan 8.290 nan 0.000 0.520 95 S N -1.115 114.622 115.700 0.061 0.000 2.524 95 S HA 0.430 4.908 4.470 0.014 0.000 0.216 95 S C 0.410 175.032 174.600 0.036 0.000 0.987 95 S CA 1.358 59.583 58.200 0.042 0.000 0.909 95 S CB -0.269 62.951 63.200 0.034 0.000 0.781 95 S HN 1.266 nan 8.310 nan 0.000 0.521 96 D N -1.287 119.140 120.400 0.046 0.000 2.769 96 D HA 0.297 4.945 4.640 0.014 0.000 0.309 96 D C -0.088 176.243 176.300 0.053 0.000 1.315 96 D CA -0.875 53.145 54.000 0.033 0.000 0.780 96 D CB -0.263 40.545 40.800 0.014 0.000 1.312 96 D HN -0.214 nan 8.370 nan 0.000 0.437 97 N N -0.410 118.303 118.700 0.022 0.000 2.036 97 N HA -0.145 4.603 4.740 0.014 0.000 0.195 97 N C 1.383 176.974 175.510 0.134 0.000 1.037 97 N CA 1.784 54.862 53.050 0.047 0.000 0.855 97 N CB -0.559 37.809 38.487 -0.197 0.000 1.033 97 N HN 0.572 nan 8.380 nan 0.000 0.423 98 c N -0.173 118.450 118.600 0.037 0.000 2.466 98 c HA 0.032 4.610 4.570 0.014 0.000 0.278 98 c C 2.484 176.677 174.090 0.173 0.000 1.288 98 c CA 0.178 56.578 56.329 0.118 0.000 1.722 98 c CB -1.468 41.058 42.510 0.025 0.000 2.017 98 c HN 0.547 nan 8.230 nan 0.000 0.488 99 N N 1.035 119.811 118.700 0.127 0.000 2.223 99 N HA -0.134 4.614 4.740 0.014 0.000 0.185 99 N C 1.621 177.253 175.510 0.205 0.000 1.016 99 N CA 1.338 54.485 53.050 0.161 0.000 0.863 99 N CB -0.188 38.358 38.487 0.097 0.000 0.983 99 N HN 0.473 nan 8.380 nan 0.000 0.429 100 K N -0.250 120.251 120.400 0.168 0.000 2.103 100 K HA -0.088 4.240 4.320 0.014 0.000 0.207 100 K C 1.532 178.220 176.600 0.147 0.000 1.048 100 K CA 0.941 57.316 56.287 0.147 0.000 0.930 100 K CB -0.018 32.563 32.500 0.135 0.000 0.716 100 K HN 0.246 nan 8.250 nan 0.000 0.444 101 I N 0.035 120.720 120.570 0.191 0.000 2.406 101 I HA -0.214 3.965 4.170 0.014 0.000 0.249 101 I C 2.186 178.414 176.117 0.184 0.000 1.122 101 I CA 1.121 62.514 61.300 0.154 0.000 1.431 101 I CB -0.925 37.176 38.000 0.169 0.000 1.087 101 I HN 0.143 nan 8.210 nan 0.000 0.424 102 Y N 2.586 122.953 120.300 0.111 0.000 2.081 102 Y HA -0.300 4.258 4.550 0.014 0.000 0.280 102 Y C 2.281 178.234 175.900 0.088 0.000 1.163 102 Y CA 2.251 60.411 58.100 0.100 0.000 1.135 102 Y CB -0.729 37.777 38.460 0.078 0.000 0.970 102 Y HN 0.279 nan 8.280 nan 0.000 0.498 103 N N -0.370 118.366 118.700 0.061 0.000 2.244 103 N HA -0.168 4.580 4.740 0.014 0.000 0.183 103 N C 1.671 177.143 175.510 -0.063 0.000 1.016 103 N CA 0.919 53.938 53.050 -0.052 0.000 0.866 103 N CB -0.263 38.261 38.487 0.063 0.000 0.980 103 N HN 0.311 nan 8.380 nan 0.000 0.430 104 L N 1.383 122.606 121.223 0.000 0.000 2.017 104 L HA -0.027 4.321 4.340 0.014 0.000 0.208 104 L C 2.176 179.064 176.870 0.030 0.000 1.073 104 L CA 1.475 56.324 54.840 0.016 0.000 0.745 104 L CB -0.918 41.156 42.059 0.026 0.000 0.894 104 L HN 0.089 nan 8.230 nan 0.000 0.432 105 A N -0.493 122.358 122.820 0.051 0.000 1.908 105 A HA -0.215 4.114 4.320 0.014 0.000 0.218 105 A C 2.244 179.848 177.584 0.033 0.000 1.181 105 A CA 1.920 54.055 52.037 0.163 0.000 0.627 105 A CB -0.556 18.591 19.000 0.244 0.000 0.818 105 A HN 0.439 nan 8.150 nan 0.000 0.445 106 K N -0.681 119.608 120.400 -0.186 0.000 2.097 106 K HA -0.104 4.225 4.320 0.014 0.000 0.205 106 K C 2.119 178.664 176.600 -0.092 0.000 1.050 106 K CA 1.169 57.322 56.287 -0.224 0.000 0.938 106 K CB -1.323 30.931 32.500 -0.410 0.000 0.718 106 K HN 0.591 nan 8.250 nan 0.000 0.442 107 c N 0.987 119.555 118.600 -0.055 0.000 2.432 107 c HA -0.079 4.500 4.570 0.014 0.000 0.277 107 c C 2.713 176.817 174.090 0.023 0.000 1.249 107 c CA 0.589 56.911 56.329 -0.012 0.000 1.725 107 c CB -0.738 41.772 42.510 -0.001 0.000 2.028 107 c HN 0.216 nan 8.230 nan 0.000 0.477 108 V N 0.734 120.686 119.914 0.063 0.000 2.287 108 V HA -0.278 3.850 4.120 0.014 0.000 0.248 108 V C 2.551 178.708 176.094 0.105 0.000 1.053 108 V CA 2.371 64.739 62.300 0.114 0.000 1.027 108 V CB -0.881 31.062 31.823 0.201 0.000 0.646 108 V HN 0.628 nan 8.190 nan 0.000 0.447 109 Q N -0.517 119.334 119.800 0.085 0.000 2.167 109 Q HA -0.243 4.106 4.340 0.014 0.000 0.202 109 Q C 2.320 178.315 176.000 -0.007 0.000 0.970 109 Q CA 1.679 57.496 55.803 0.022 0.000 0.855 109 Q CB -0.122 28.570 28.738 -0.075 0.000 0.911 109 Q HN 0.766 nan 8.270 nan 0.000 0.438 110 E N 0.173 120.367 120.200 -0.011 0.000 2.107 110 E HA -0.145 4.214 4.350 0.014 0.000 0.191 110 E C 2.011 178.611 176.600 -0.001 0.000 0.982 110 E CA 1.057 57.449 56.400 -0.014 0.000 0.809 110 E CB 0.043 29.733 29.700 -0.016 0.000 0.756 110 E HN 0.103 nan 8.360 nan 0.000 0.459 111 S N -0.749 114.958 115.700 0.012 0.000 2.387 111 S HA 0.074 4.553 4.470 0.014 0.000 0.226 111 S C 0.709 175.320 174.600 0.018 0.000 1.026 111 S CA 0.817 59.027 58.200 0.017 0.000 0.972 111 S CB 0.132 63.347 63.200 0.026 0.000 0.814 111 S HN 0.343 nan 8.310 nan 0.000 0.477 112 A N 1.104 123.939 122.820 0.025 0.000 3.216 112 A HA 0.611 4.939 4.320 0.014 0.000 0.321 112 A C -2.174 175.416 177.584 0.010 0.000 1.042 112 A CA -0.964 51.085 52.037 0.019 0.000 0.838 112 A CB 0.593 19.613 19.000 0.032 0.000 1.136 112 A HN 0.246 nan 8.150 nan 0.000 0.483 113 P HA -0.146 nan 4.420 nan 0.000 0.223 113 P C 0.641 177.926 177.300 -0.024 0.000 1.144 113 P CA 1.515 64.603 63.100 -0.019 0.000 0.783 113 P CB 0.209 31.895 31.700 -0.023 0.000 0.771 114 D N -1.799 118.588 120.400 -0.021 0.000 2.340 114 D HA 0.031 4.679 4.640 0.014 0.000 0.217 114 D C -0.021 176.252 176.300 -0.045 0.000 1.081 114 D CA 0.053 54.037 54.000 -0.028 0.000 0.842 114 D CB -0.055 40.731 40.800 -0.023 0.000 0.934 114 D HN -0.008 nan 8.370 nan 0.000 0.511 115 V N 1.282 121.162 119.914 -0.057 0.000 2.531 115 V HA 0.455 4.583 4.120 0.014 0.000 0.301 115 V C -0.969 175.017 176.094 -0.180 0.000 1.034 115 V CA -0.875 61.319 62.300 -0.177 0.000 0.865 115 V CB 2.341 34.044 31.823 -0.201 0.000 0.995 115 V HN 0.253 nan 8.190 nan 0.000 0.424 116 W N 5.894 126.831 121.300 -0.606 0.000 3.118 116 W HA 0.746 5.411 4.660 0.008 0.000 0.328 116 W C -2.452 173.640 176.519 -0.712 0.000 1.239 116 W CA -0.807 56.195 57.345 -0.572 0.000 1.176 116 W CB 2.471 31.800 29.460 -0.218 0.000 1.433 116 W HN 0.477 nan 8.180 nan 0.000 0.562 117 F N 1.902 121.328 119.950 -0.874 0.000 2.613 117 F HA 0.576 5.110 4.527 0.010 0.000 0.314 117 F C 0.242 175.705 175.800 -0.561 0.000 1.075 117 F CA -1.240 56.443 58.000 -0.527 0.000 0.945 117 F CB 0.834 39.584 39.000 -0.416 0.000 1.310 117 F HN 0.176 nan 8.300 nan 0.000 0.467 118 V N 0.142 120.034 119.914 -0.036 0.000 2.581 118 V HA 0.635 4.763 4.120 0.014 0.000 0.303 118 V C 0.057 176.114 176.094 -0.063 0.000 1.041 118 V CA -1.016 61.272 62.300 -0.020 0.000 0.907 118 V CB 1.324 33.184 31.823 0.061 0.000 0.994 118 V HN 0.771 nan 8.190 nan 0.000 0.442 119 I N 0.000 120.509 120.570 -0.101 0.000 2.984 119 I HA 0.000 4.178 4.170 0.014 0.000 0.288 119 I CA 0.000 61.178 61.300 -0.203 0.000 1.566 119 I CB 0.000 37.860 38.000 -0.234 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494