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 3cdn_1_A DATA FIRST_RESID 4 DATA SEQUENCE WVPPEVFDLV AEDKARcMSE HGTTQAQIDD VDKGNLVNEP SITcYMYcLL DATA SEQUENCE EAFSLVDDEA NVDEDIMLGL LPDQLQERAQ SVMGKcLPTS GSDNcNKIYN DATA SEQUENCE LAKcVQESAP DVWFVI 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 4 W HA 0.000 nan 4.660 nan 0.000 0.303 4 W C 0.000 176.411 176.519 -0.179 0.000 1.175 4 W CA 0.000 57.289 57.345 -0.093 0.000 1.226 4 W CB 0.000 29.410 29.460 -0.084 0.000 1.126 5 V N 6.857 126.089 119.914 -1.137 0.000 2.673 5 V HA 0.046 4.139 4.120 -0.044 0.000 0.303 5 V C -1.140 174.903 176.094 -0.085 0.000 1.046 5 V CA -0.281 61.687 62.300 -0.553 0.000 1.126 5 V CB 0.289 31.730 31.823 -0.636 0.000 0.934 5 V HN 0.291 nan 8.190 nan 0.000 0.487 6 P HA 0.252 nan 4.420 nan 0.000 0.275 6 P C -2.343 175.043 177.300 0.144 0.000 1.228 6 P CA -1.883 61.262 63.100 0.075 0.000 0.786 6 P CB 0.512 32.252 31.700 0.066 0.000 0.927 7 P HA -0.152 nan 4.420 nan 0.000 0.219 7 P C 1.182 178.604 177.300 0.203 0.000 1.146 7 P CA 1.391 64.598 63.100 0.177 0.000 0.808 7 P CB 0.098 31.823 31.700 0.042 0.000 0.779 8 E N -0.590 119.674 120.200 0.106 0.000 2.110 8 E HA -0.114 4.209 4.350 -0.044 0.000 0.193 8 E C 1.981 178.607 176.600 0.043 0.000 0.988 8 E CA 0.827 57.264 56.400 0.060 0.000 0.804 8 E CB -1.296 28.417 29.700 0.022 0.000 0.745 8 E HN 0.020 nan 8.360 nan 0.000 0.458 9 V N 0.435 120.351 119.914 0.004 0.000 2.568 9 V HA -0.250 3.844 4.120 -0.044 0.000 0.253 9 V C 1.704 177.708 176.094 -0.150 0.000 1.072 9 V CA 1.551 63.769 62.300 -0.136 0.000 1.084 9 V CB -0.565 31.105 31.823 -0.254 0.000 0.676 9 V HN 0.224 nan 8.190 nan 0.000 0.469 10 F N 0.317 120.251 119.950 -0.026 0.000 2.206 10 F HA -0.118 4.384 4.527 -0.043 0.000 0.298 10 F C 2.321 178.126 175.800 0.008 0.000 1.090 10 F CA 1.793 59.795 58.000 0.003 0.000 1.323 10 F CB -0.345 38.657 39.000 0.004 0.000 1.028 10 F HN 0.199 nan 8.300 nan 0.000 0.492 11 D N 0.521 121.018 120.400 0.162 0.000 2.097 11 D HA -0.127 4.486 4.640 -0.044 0.000 0.197 11 D C 2.138 178.465 176.300 0.045 0.000 0.984 11 D CA 1.194 55.248 54.000 0.090 0.000 0.826 11 D CB -0.202 40.635 40.800 0.061 0.000 0.973 11 D HN 0.211 nan 8.370 nan 0.000 0.460 12 L N 0.333 121.556 121.223 -0.000 0.000 2.265 12 L HA -0.087 4.227 4.340 -0.044 0.000 0.215 12 L C 2.242 179.091 176.870 -0.035 0.000 1.117 12 L CA 0.795 55.609 54.840 -0.043 0.000 0.782 12 L CB -0.257 41.733 42.059 -0.114 0.000 0.914 12 L HN 0.102 nan 8.230 nan 0.000 0.441 13 V N -4.738 115.172 119.914 -0.006 0.000 3.621 13 V HA 0.296 4.389 4.120 -0.044 0.000 0.285 13 V C 2.307 178.489 176.094 0.146 0.000 1.346 13 V CA 0.675 63.045 62.300 0.117 0.000 1.104 13 V CB -0.019 31.884 31.823 0.134 0.000 0.913 13 V HN 0.170 nan 8.190 nan 0.000 0.432 14 A N 0.900 123.787 122.820 0.111 0.000 1.908 14 A HA -0.234 4.059 4.320 -0.044 0.000 0.218 14 A C 2.227 179.872 177.584 0.102 0.000 1.181 14 A CA 2.256 54.362 52.037 0.115 0.000 0.627 14 A CB -0.550 18.508 19.000 0.097 0.000 0.818 14 A HN 0.670 nan 8.150 nan 0.000 0.445 15 E N -0.451 119.801 120.200 0.087 0.000 2.072 15 E HA -0.181 4.143 4.350 -0.044 0.000 0.190 15 E C 1.352 177.998 176.600 0.077 0.000 0.982 15 E CA 1.107 57.550 56.400 0.072 0.000 0.803 15 E CB -0.099 29.635 29.700 0.058 0.000 0.755 15 E HN 0.585 nan 8.360 nan 0.000 0.453 16 D N 0.351 120.808 120.400 0.096 0.000 2.144 16 D HA -0.165 4.448 4.640 -0.044 0.000 0.200 16 D C 1.853 178.189 176.300 0.059 0.000 0.978 16 D CA 0.817 54.852 54.000 0.059 0.000 0.833 16 D CB -0.032 40.803 40.800 0.058 0.000 0.961 16 D HN 0.143 nan 8.370 nan 0.000 0.470 17 K N 1.086 121.557 120.400 0.118 0.000 2.026 17 K HA -0.140 4.154 4.320 -0.044 0.000 0.208 17 K C 2.123 178.844 176.600 0.201 0.000 1.048 17 K CA 1.322 57.728 56.287 0.198 0.000 0.929 17 K CB -0.022 32.606 32.500 0.213 0.000 0.713 17 K HN -0.036 nan 8.250 nan 0.000 0.439 18 A N 1.779 124.676 122.820 0.128 0.000 1.883 18 A HA -0.221 4.073 4.320 -0.044 0.000 0.217 18 A C 2.185 179.819 177.584 0.084 0.000 1.186 18 A CA 1.830 53.922 52.037 0.093 0.000 0.624 18 A CB -0.691 18.349 19.000 0.066 0.000 0.822 18 A HN 0.481 nan 8.150 nan 0.000 0.444 19 R N -0.658 119.884 120.500 0.070 0.000 2.073 19 R HA -0.161 4.153 4.340 -0.044 0.000 0.234 19 R C 2.134 178.472 176.300 0.063 0.000 1.134 19 R CA 2.049 58.175 56.100 0.044 0.000 0.952 19 R CB -0.814 29.501 30.300 0.025 0.000 0.850 19 R HN 0.524 nan 8.270 nan 0.000 0.433 20 c N 0.728 119.400 118.600 0.121 0.000 2.429 20 c HA -0.031 4.512 4.570 -0.044 0.000 0.277 20 c C 2.713 177.033 174.090 0.384 0.000 1.262 20 c CA 0.797 57.264 56.329 0.230 0.000 1.733 20 c CB -0.762 41.811 42.510 0.105 0.000 2.010 20 c HN 0.585 nan 8.230 nan 0.000 0.483 21 M N 0.153 119.955 119.600 0.337 0.000 2.117 21 M HA -0.144 4.310 4.480 -0.044 0.000 0.262 21 M C 2.501 178.855 176.300 0.089 0.000 1.065 21 M CA 1.826 57.232 55.300 0.177 0.000 1.114 21 M CB -0.652 31.969 32.600 0.035 0.000 1.361 21 M HN 0.441 nan 8.290 nan 0.000 0.408 22 S N 0.340 116.071 115.700 0.051 0.000 2.368 22 S HA -0.149 4.294 4.470 -0.044 0.000 0.224 22 S C 1.692 176.260 174.600 -0.053 0.000 1.029 22 S CA 1.362 59.563 58.200 0.002 0.000 0.988 22 S CB -0.169 63.031 63.200 -0.000 0.000 0.838 22 S HN 0.457 nan 8.310 nan 0.000 0.462 23 E N -0.626 119.495 120.200 -0.132 0.000 2.110 23 E HA -0.133 4.190 4.350 -0.044 0.000 0.193 23 E C 1.406 177.732 176.600 -0.457 0.000 0.988 23 E CA 1.174 57.359 56.400 -0.359 0.000 0.804 23 E CB -0.077 29.258 29.700 -0.608 0.000 0.745 23 E HN 0.652 nan 8.360 nan 0.000 0.458 24 H N -1.799 117.314 119.070 0.071 0.000 2.755 24 H HA 0.214 4.734 4.556 -0.059 0.000 0.273 24 H C 1.114 176.470 175.328 0.047 0.000 1.055 24 H CA 0.741 56.832 56.048 0.071 0.000 1.191 24 H CB 1.486 31.320 29.762 0.121 0.000 1.536 24 H HN 0.281 nan 8.280 nan 0.000 0.529 25 G N 2.012 110.865 108.800 0.088 0.000 2.147 25 G HA2 -0.282 3.652 3.960 -0.044 0.000 0.244 25 G HA3 -0.282 3.652 3.960 -0.044 0.000 0.244 25 G C 0.205 175.125 174.900 0.033 0.000 1.005 25 G CA 0.514 45.643 45.100 0.047 0.000 0.713 25 G HN 0.339 nan 8.290 nan 0.000 0.515 26 T N 1.458 116.032 114.554 0.033 0.000 2.901 26 T HA 0.520 4.844 4.350 -0.044 0.000 0.301 26 T C 0.891 175.533 174.700 -0.096 0.000 1.012 26 T CA 0.656 62.723 62.100 -0.055 0.000 1.135 26 T CB 1.485 70.251 68.868 -0.171 0.000 0.936 26 T HN 0.994 nan 8.240 nan 0.000 0.539 27 T N 0.348 114.841 114.554 -0.103 0.000 2.945 27 T HA 0.337 4.661 4.350 -0.044 0.000 0.286 27 T C 1.135 175.757 174.700 -0.130 0.000 1.025 27 T CA -0.888 61.157 62.100 -0.091 0.000 1.039 27 T CB 1.695 70.532 68.868 -0.052 0.000 1.068 27 T HN 0.373 nan 8.240 nan 0.000 0.497 28 Q N 1.580 121.321 119.800 -0.099 0.000 2.170 28 Q HA 0.007 4.321 4.340 -0.044 0.000 0.203 28 Q C 2.256 178.215 176.000 -0.069 0.000 0.976 28 Q CA 2.264 58.012 55.803 -0.092 0.000 0.858 28 Q CB -1.033 27.675 28.738 -0.051 0.000 0.907 28 Q HN 0.933 nan 8.270 nan 0.000 0.433 29 A N 0.037 122.828 122.820 -0.049 0.000 1.933 29 A HA -0.244 4.049 4.320 -0.044 0.000 0.218 29 A C 2.005 179.571 177.584 -0.030 0.000 1.175 29 A CA 1.626 53.646 52.037 -0.029 0.000 0.628 29 A CB -0.521 18.467 19.000 -0.019 0.000 0.814 29 A HN 0.570 nan 8.150 nan 0.000 0.444 30 Q N -0.589 119.182 119.800 -0.048 0.000 2.084 30 Q HA -0.094 4.220 4.340 -0.044 0.000 0.202 30 Q C 2.023 177.998 176.000 -0.041 0.000 0.978 30 Q CA 1.478 57.258 55.803 -0.037 0.000 0.844 30 Q CB -0.300 28.409 28.738 -0.049 0.000 0.898 30 Q HN 0.757 nan 8.270 nan 0.000 0.426 31 I N 1.007 121.520 120.570 -0.095 0.000 2.202 31 I HA -0.264 3.880 4.170 -0.044 0.000 0.242 31 I C 1.535 177.618 176.117 -0.056 0.000 1.091 31 I CA 0.987 62.228 61.300 -0.098 0.000 1.368 31 I CB -0.294 37.603 38.000 -0.171 0.000 1.058 31 I HN 0.131 nan 8.210 nan 0.000 0.410 32 D N 0.846 121.224 120.400 -0.037 0.000 2.149 32 D HA -0.197 4.417 4.640 -0.044 0.000 0.198 32 D C 1.813 178.125 176.300 0.020 0.000 0.990 32 D CA 1.203 55.202 54.000 -0.002 0.000 0.839 32 D CB -0.398 40.406 40.800 0.007 0.000 0.948 32 D HN 0.288 nan 8.370 nan 0.000 0.460 33 D N 0.069 120.480 120.400 0.018 0.000 2.097 33 D HA -0.102 4.512 4.640 -0.044 0.000 0.195 33 D C 2.283 178.619 176.300 0.060 0.000 0.989 33 D CA 0.518 54.541 54.000 0.038 0.000 0.827 33 D CB 0.000 40.821 40.800 0.034 0.000 0.966 33 D HN 0.032 nan 8.370 nan 0.000 0.456 34 V N 1.649 121.601 119.914 0.064 0.000 2.332 34 V HA -0.227 3.867 4.120 -0.044 0.000 0.248 34 V C 1.803 177.967 176.094 0.117 0.000 1.055 34 V CA 1.779 64.145 62.300 0.111 0.000 1.038 34 V CB -0.415 31.494 31.823 0.143 0.000 0.651 34 V HN 0.083 nan 8.190 nan 0.000 0.450 35 D N -0.063 120.369 120.400 0.053 0.000 2.264 35 D HA -0.094 4.519 4.640 -0.044 0.000 0.208 35 D C 1.950 178.335 176.300 0.141 0.000 0.966 35 D CA 0.873 54.921 54.000 0.080 0.000 0.864 35 D CB -0.181 40.621 40.800 0.004 0.000 0.933 35 D HN 0.457 nan 8.370 nan 0.000 0.499 36 K N -0.302 120.161 120.400 0.105 0.000 2.458 36 K HA 0.206 4.499 4.320 -0.044 0.000 0.194 36 K C 1.041 177.699 176.600 0.097 0.000 1.024 36 K CA 0.358 56.704 56.287 0.098 0.000 1.108 36 K CB 0.614 33.157 32.500 0.071 0.000 0.846 36 K HN 0.086 nan 8.250 nan 0.000 0.518 37 G N 1.756 110.624 108.800 0.114 0.000 2.143 37 G HA2 -0.206 3.728 3.960 -0.044 0.000 0.249 37 G HA3 -0.206 3.728 3.960 -0.044 0.000 0.249 37 G C -0.501 174.443 174.900 0.074 0.000 0.981 37 G CA -0.363 44.798 45.100 0.102 0.000 0.665 37 G HN 0.274 nan 8.290 nan 0.000 0.528 38 N N 0.281 119.026 118.700 0.075 0.000 2.485 38 N HA 0.562 5.276 4.740 -0.044 0.000 0.243 38 N C -0.835 174.724 175.510 0.083 0.000 0.987 38 N CA -0.242 52.848 53.050 0.066 0.000 0.940 38 N CB 1.716 40.236 38.487 0.056 0.000 1.122 38 N HN 0.262 nan 8.380 nan 0.000 0.509 39 L N 2.859 124.137 121.223 0.091 0.000 2.356 39 L HA 0.583 4.896 4.340 -0.044 0.000 0.277 39 L C -0.783 176.228 176.870 0.235 0.000 0.996 39 L CA -0.969 53.961 54.840 0.149 0.000 0.822 39 L CB 1.743 43.865 42.059 0.106 0.000 1.256 39 L HN 0.182 nan 8.230 nan 0.000 0.413 40 V N 4.615 124.656 119.914 0.212 0.000 2.919 40 V HA 0.528 4.621 4.120 -0.044 0.000 0.316 40 V C -0.098 175.956 176.094 -0.067 0.000 1.077 40 V CA -0.782 61.594 62.300 0.126 0.000 0.977 40 V CB 2.167 34.010 31.823 0.033 0.000 1.039 40 V HN 0.895 nan 8.190 nan 0.000 0.441 41 N N 3.803 122.231 118.700 -0.453 0.000 3.243 41 N HA 0.134 4.847 4.740 -0.044 0.000 0.310 41 N C -0.517 174.777 175.510 -0.360 0.000 1.313 41 N CA 0.087 52.618 53.050 -0.866 0.000 1.204 41 N CB -0.287 37.593 38.487 -1.011 0.000 1.483 41 N HN 0.609 nan 8.380 nan 0.000 0.553 42 E N 0.656 120.741 120.200 -0.192 0.000 2.133 42 E HA 0.226 4.550 4.350 -0.044 0.000 0.274 42 E C -1.731 174.835 176.600 -0.055 0.000 0.930 42 E CA -2.046 54.298 56.400 -0.093 0.000 0.770 42 E CB 1.708 31.384 29.700 -0.041 0.000 1.104 42 E HN 0.239 nan 8.360 nan 0.000 0.403 43 P HA -0.195 nan 4.420 nan 0.000 0.217 43 P C 1.352 178.669 177.300 0.028 0.000 1.148 43 P CA 1.342 64.431 63.100 -0.017 0.000 0.828 43 P CB 0.257 31.954 31.700 -0.006 0.000 0.783 44 S N -1.505 114.223 115.700 0.046 0.000 2.419 44 S HA -0.161 4.283 4.470 -0.044 0.000 0.233 44 S C 1.839 176.500 174.600 0.101 0.000 1.016 44 S CA 1.131 59.384 58.200 0.088 0.000 0.974 44 S CB -1.157 62.077 63.200 0.056 0.000 0.786 44 S HN 0.049 nan 8.310 nan 0.000 0.492 45 I N 2.440 123.057 120.570 0.080 0.000 3.039 45 I HA 0.032 4.176 4.170 -0.044 0.000 0.270 45 I C 2.446 178.667 176.117 0.174 0.000 1.150 45 I CA 1.357 62.731 61.300 0.125 0.000 1.448 45 I CB -0.628 37.426 38.000 0.089 0.000 1.197 45 I HN 0.483 nan 8.210 nan 0.000 0.450 46 T N -1.787 112.833 114.554 0.110 0.000 2.777 46 T HA -0.184 4.139 4.350 -0.044 0.000 0.266 46 T C 2.051 176.790 174.700 0.064 0.000 1.040 46 T CA 1.688 63.858 62.100 0.118 0.000 1.141 46 T CB -1.535 67.373 68.868 0.067 0.000 0.868 46 T HN 0.372 nan 8.240 nan 0.000 0.444 47 c N 0.349 118.924 118.600 -0.041 0.000 2.446 47 c HA 0.142 4.686 4.570 -0.044 0.000 0.279 47 c C 2.350 176.226 174.090 -0.358 0.000 1.366 47 c CA -0.003 56.173 56.329 -0.255 0.000 1.763 47 c CB -1.758 40.475 42.510 -0.461 0.000 1.929 47 c HN 0.662 nan 8.230 nan 0.000 0.509 48 Y N 1.569 121.745 120.300 -0.206 0.000 2.145 48 Y HA -0.184 4.339 4.550 -0.045 0.000 0.286 48 Y C 2.395 178.273 175.900 -0.036 0.000 1.145 48 Y CA 1.699 59.762 58.100 -0.061 0.000 1.148 48 Y CB -0.484 37.991 38.460 0.026 0.000 0.981 48 Y HN 0.230 nan 8.280 nan 0.000 0.507 49 M N -1.398 118.192 119.600 -0.017 0.000 2.117 49 M HA -0.228 4.225 4.480 -0.044 0.000 0.262 49 M C 2.105 178.349 176.300 -0.094 0.000 1.065 49 M CA 2.107 57.379 55.300 -0.048 0.000 1.114 49 M CB -0.753 31.989 32.600 0.237 0.000 1.361 49 M HN 0.450 nan 8.290 nan 0.000 0.408 50 Y N 0.286 120.522 120.300 -0.108 0.000 2.128 50 Y HA -0.331 4.228 4.550 0.014 0.000 0.284 50 Y C 2.695 178.484 175.900 -0.185 0.000 1.154 50 Y CA 1.832 59.867 58.100 -0.108 0.000 1.149 50 Y CB -0.744 37.663 38.460 -0.089 0.000 0.976 50 Y HN 0.355 nan 8.280 nan 0.000 0.505 51 c N -0.145 118.285 118.600 -0.283 0.000 2.413 51 c HA -0.199 4.344 4.570 -0.044 0.000 0.276 51 c C 2.705 176.496 174.090 -0.500 0.000 1.236 51 c CA 1.518 57.666 56.329 -0.303 0.000 1.735 51 c CB -1.662 40.797 42.510 -0.085 0.000 2.031 51 c HN 0.700 nan 8.230 nan 0.000 0.474 52 L N 0.444 121.292 121.223 -0.626 0.000 2.056 52 L HA 0.027 4.341 4.340 -0.044 0.000 0.207 52 L C 2.370 178.733 176.870 -0.845 0.000 1.078 52 L CA 1.700 56.071 54.840 -0.782 0.000 0.749 52 L CB -0.729 40.871 42.059 -0.765 0.000 0.901 52 L HN 0.368 nan 8.230 nan 0.000 0.433 53 L N -0.836 120.053 121.223 -0.558 0.000 2.046 53 L HA -0.203 4.110 4.340 -0.044 0.000 0.208 53 L C 2.614 179.227 176.870 -0.428 0.000 1.077 53 L CA 1.419 56.023 54.840 -0.394 0.000 0.747 53 L CB -0.662 41.263 42.059 -0.224 0.000 0.896 53 L HN 0.355 nan 8.230 nan 0.000 0.432 54 E N 0.717 120.569 120.200 -0.581 0.000 2.106 54 E HA -0.213 4.111 4.350 -0.044 0.000 0.192 54 E C 2.156 178.557 176.600 -0.331 0.000 0.984 54 E CA 1.315 57.429 56.400 -0.476 0.000 0.806 54 E CB 0.068 29.387 29.700 -0.635 0.000 0.750 54 E HN 0.415 nan 8.360 nan 0.000 0.458 55 A N 0.184 122.728 122.820 -0.459 0.000 2.024 55 A HA -0.144 4.150 4.320 -0.044 0.000 0.220 55 A C 1.242 178.771 177.584 -0.090 0.000 1.164 55 A CA 1.108 52.928 52.037 -0.362 0.000 0.643 55 A CB -0.490 18.170 19.000 -0.566 0.000 0.806 55 A HN 0.234 nan 8.150 nan 0.000 0.451 56 F N -0.407 119.476 119.950 -0.111 0.000 2.708 56 F HA 0.290 4.795 4.527 -0.035 0.000 0.300 56 F C 1.117 176.875 175.800 -0.070 0.000 1.118 56 F CA -0.616 57.334 58.000 -0.083 0.000 1.307 56 F CB -1.032 37.916 39.000 -0.087 0.000 0.986 56 F HN 0.119 nan 8.300 nan 0.000 0.522 57 S N 0.264 115.998 115.700 0.057 0.000 3.533 57 S HA -0.232 4.211 4.470 -0.044 0.000 0.347 57 S C 1.199 175.810 174.600 0.019 0.000 1.101 57 S CA 0.635 58.846 58.200 0.018 0.000 1.009 57 S CB -2.057 61.164 63.200 0.034 0.000 0.916 57 S HN 0.492 nan 8.310 nan 0.000 0.496 58 L N -0.340 120.886 121.223 0.005 0.000 2.446 58 L HA 0.170 4.484 4.340 -0.044 0.000 0.219 58 L C 0.972 177.845 176.870 0.005 0.000 1.116 58 L CA 0.741 55.590 54.840 0.015 0.000 0.844 58 L CB 0.136 42.210 42.059 0.025 0.000 0.970 58 L HN 0.541 nan 8.230 nan 0.000 0.457 59 V N -4.197 115.696 119.914 -0.035 0.000 3.078 59 V HA 0.544 4.638 4.120 -0.044 0.000 0.311 59 V C -1.001 175.101 176.094 0.014 0.000 1.138 59 V CA -1.144 61.160 62.300 0.007 0.000 1.007 59 V CB 1.952 33.793 31.823 0.030 0.000 1.045 59 V HN 0.079 nan 8.190 nan 0.000 0.432 60 D N 1.031 121.478 120.400 0.078 0.000 2.539 60 D HA 0.235 4.849 4.640 -0.044 0.000 0.280 60 D C 0.778 177.175 176.300 0.163 0.000 1.208 60 D CA 0.268 54.319 54.000 0.084 0.000 1.088 60 D CB 0.239 41.077 40.800 0.063 0.000 1.149 60 D HN 0.680 nan 8.370 nan 0.000 0.596 61 D N -1.464 119.011 120.400 0.125 0.000 2.371 61 D HA -0.146 4.467 4.640 -0.044 0.000 0.221 61 D C 0.439 176.792 176.300 0.089 0.000 0.986 61 D CA 0.708 54.790 54.000 0.136 0.000 0.899 61 D CB -0.226 40.620 40.800 0.077 0.000 0.902 61 D HN 0.591 nan 8.370 nan 0.000 0.530 62 E N -0.791 119.456 120.200 0.079 0.000 2.734 62 E HA 0.458 4.782 4.350 -0.044 0.000 0.211 62 E C 0.065 176.695 176.600 0.049 0.000 0.991 62 E CA 0.167 56.582 56.400 0.025 0.000 1.065 62 E CB 0.569 30.277 29.700 0.014 0.000 1.047 62 E HN 0.265 nan 8.360 nan 0.000 0.470 63 A N 1.207 124.128 122.820 0.169 0.000 2.872 63 A HA -0.205 4.088 4.320 -0.044 0.000 0.273 63 A C -0.334 177.332 177.584 0.136 0.000 1.442 63 A CA 0.453 52.633 52.037 0.239 0.000 0.801 63 A CB -2.068 17.013 19.000 0.135 0.000 1.031 63 A HN 0.374 nan 8.150 nan 0.000 0.582 64 N N -0.127 118.635 118.700 0.103 0.000 2.497 64 N HA 0.363 5.077 4.740 -0.044 0.000 0.271 64 N C 0.011 175.568 175.510 0.077 0.000 1.142 64 N CA 0.080 53.174 53.050 0.073 0.000 0.965 64 N CB 1.353 39.872 38.487 0.053 0.000 1.077 64 N HN 0.227 nan 8.380 nan 0.000 0.462 65 V N 1.820 121.777 119.914 0.071 0.000 2.498 65 V HA -0.009 4.085 4.120 -0.044 0.000 0.279 65 V C 0.606 176.730 176.094 0.051 0.000 1.048 65 V CA -0.506 61.836 62.300 0.071 0.000 0.967 65 V CB 1.179 33.054 31.823 0.087 0.000 0.988 65 V HN 0.535 nan 8.190 nan 0.000 0.473 66 D N 3.840 124.266 120.400 0.044 0.000 2.435 66 D HA 0.039 4.652 4.640 -0.044 0.000 0.230 66 D C 1.102 177.421 176.300 0.032 0.000 1.215 66 D CA 0.088 54.108 54.000 0.033 0.000 0.947 66 D CB 0.863 41.679 40.800 0.027 0.000 1.048 66 D HN 0.772 nan 8.370 nan 0.000 0.512 67 E N 2.599 122.818 120.200 0.030 0.000 2.110 67 E HA -0.192 4.131 4.350 -0.044 0.000 0.193 67 E C 0.652 177.261 176.600 0.016 0.000 0.988 67 E CA 1.012 57.428 56.400 0.028 0.000 0.804 67 E CB 0.351 30.066 29.700 0.025 0.000 0.745 67 E HN 0.376 nan 8.360 nan 0.000 0.458 68 D N 0.610 121.017 120.400 0.012 0.000 2.084 68 D HA -0.161 4.453 4.640 -0.044 0.000 0.194 68 D C 2.063 178.365 176.300 0.004 0.000 0.990 68 D CA 1.171 55.173 54.000 0.005 0.000 0.826 68 D CB -0.238 40.565 40.800 0.004 0.000 0.971 68 D HN 0.325 nan 8.370 nan 0.000 0.453 69 I N 0.358 120.935 120.570 0.010 0.000 2.226 69 I HA -0.259 3.885 4.170 -0.044 0.000 0.245 69 I C 2.547 178.671 176.117 0.011 0.000 1.100 69 I CA 0.766 62.073 61.300 0.011 0.000 1.374 69 I CB -0.179 37.832 38.000 0.019 0.000 1.057 69 I HN -0.018 nan 8.210 nan 0.000 0.413 70 M N 0.497 120.108 119.600 0.018 0.000 2.086 70 M HA -0.211 4.243 4.480 -0.044 0.000 0.261 70 M C 2.277 178.570 176.300 -0.011 0.000 1.067 70 M CA 1.855 57.165 55.300 0.017 0.000 1.116 70 M CB -0.033 32.587 32.600 0.034 0.000 1.348 70 M HN 0.158 nan 8.290 nan 0.000 0.407 71 L N -0.919 120.294 121.223 -0.016 0.000 2.012 71 L HA -0.174 4.140 4.340 -0.044 0.000 0.210 71 L C 2.507 179.351 176.870 -0.044 0.000 1.073 71 L CA 1.498 56.315 54.840 -0.038 0.000 0.748 71 L CB -1.538 40.504 42.059 -0.028 0.000 0.891 71 L HN 0.485 nan 8.230 nan 0.000 0.431 72 G N -0.224 108.560 108.800 -0.026 0.000 2.479 72 G HA2 -0.200 3.734 3.960 -0.044 0.000 0.220 72 G HA3 -0.200 3.734 3.960 -0.044 0.000 0.220 72 G C 1.562 176.447 174.900 -0.026 0.000 1.115 72 G CA 0.462 45.547 45.100 -0.025 0.000 0.757 72 G HN 0.286 nan 8.290 nan 0.000 0.560 73 L N -0.413 120.797 121.223 -0.022 0.000 2.446 73 L HA 0.323 4.637 4.340 -0.044 0.000 0.219 73 L C 0.943 177.812 176.870 -0.002 0.000 1.116 73 L CA -0.198 54.639 54.840 -0.005 0.000 0.844 73 L CB -0.038 42.031 42.059 0.017 0.000 0.970 73 L HN 0.099 nan 8.230 nan 0.000 0.457 74 L N 0.562 121.736 121.223 -0.082 0.000 2.399 74 L HA 0.348 4.662 4.340 -0.044 0.000 0.265 74 L C -1.971 174.802 176.870 -0.162 0.000 1.089 74 L CA -2.004 52.706 54.840 -0.217 0.000 0.802 74 L CB 0.731 42.572 42.059 -0.363 0.000 1.180 74 L HN -0.190 nan 8.230 nan 0.000 0.454 75 P HA -0.011 nan 4.420 nan 0.000 0.272 75 P C -0.201 177.021 177.300 -0.129 0.000 1.223 75 P CA -0.206 62.831 63.100 -0.105 0.000 0.784 75 P CB 0.940 32.602 31.700 -0.065 0.000 0.923 76 D N 1.452 121.807 120.400 -0.075 0.000 2.133 76 D HA -0.217 4.397 4.640 -0.044 0.000 0.195 76 D C 1.849 178.104 176.300 -0.076 0.000 0.997 76 D CA 1.750 55.711 54.000 -0.065 0.000 0.840 76 D CB -0.175 40.602 40.800 -0.040 0.000 0.947 76 D HN 0.562 nan 8.370 nan 0.000 0.452 77 Q N -0.457 119.297 119.800 -0.076 0.000 2.369 77 Q HA -0.057 4.256 4.340 -0.044 0.000 0.206 77 Q C 2.032 177.970 176.000 -0.103 0.000 0.963 77 Q CA 0.633 56.394 55.803 -0.071 0.000 0.894 77 Q CB -0.131 28.578 28.738 -0.048 0.000 0.965 77 Q HN 0.349 nan 8.270 nan 0.000 0.475 78 L N 0.040 121.162 121.223 -0.169 0.000 2.513 78 L HA 0.048 4.361 4.340 -0.044 0.000 0.222 78 L C 2.231 178.996 176.870 -0.174 0.000 1.096 78 L CA 0.275 54.983 54.840 -0.220 0.000 0.857 78 L CB 0.018 41.816 42.059 -0.435 0.000 1.026 78 L HN 0.290 nan 8.230 nan 0.000 0.469 79 Q N 0.250 119.965 119.800 -0.142 0.000 2.119 79 Q HA -0.215 4.098 4.340 -0.044 0.000 0.201 79 Q C 1.823 177.780 176.000 -0.072 0.000 0.972 79 Q CA 1.490 57.228 55.803 -0.109 0.000 0.847 79 Q CB 0.085 28.771 28.738 -0.087 0.000 0.903 79 Q HN 0.524 nan 8.270 nan 0.000 0.433 80 E N 0.457 120.621 120.200 -0.059 0.000 2.058 80 E HA -0.222 4.102 4.350 -0.044 0.000 0.194 80 E C 2.040 178.618 176.600 -0.037 0.000 0.997 80 E CA 0.910 57.286 56.400 -0.040 0.000 0.801 80 E CB -0.109 29.571 29.700 -0.033 0.000 0.746 80 E HN 0.171 nan 8.360 nan 0.000 0.450 81 R N 0.478 120.951 120.500 -0.045 0.000 2.096 81 R HA -0.118 4.196 4.340 -0.044 0.000 0.235 81 R C 2.241 178.525 176.300 -0.027 0.000 1.127 81 R CA 1.232 57.313 56.100 -0.032 0.000 0.968 81 R CB -0.149 30.128 30.300 -0.037 0.000 0.861 81 R HN 0.156 nan 8.270 nan 0.000 0.440 82 A N 0.446 123.236 122.820 -0.050 0.000 1.873 82 A HA -0.197 4.097 4.320 -0.044 0.000 0.215 82 A C 2.040 179.617 177.584 -0.011 0.000 1.186 82 A CA 1.287 53.304 52.037 -0.034 0.000 0.616 82 A CB -0.533 18.418 19.000 -0.082 0.000 0.823 82 A HN 0.438 nan 8.150 nan 0.000 0.442 83 Q N -0.680 119.108 119.800 -0.021 0.000 2.112 83 Q HA -0.187 4.127 4.340 -0.044 0.000 0.206 83 Q C 2.498 178.496 176.000 -0.003 0.000 0.987 83 Q CA 1.819 57.616 55.803 -0.010 0.000 0.858 83 Q CB -0.243 28.486 28.738 -0.015 0.000 0.905 83 Q HN 0.686 nan 8.270 nan 0.000 0.420 84 S N -0.279 115.417 115.700 -0.006 0.000 2.348 84 S HA -0.136 4.308 4.470 -0.044 0.000 0.221 84 S C 1.941 176.544 174.600 0.005 0.000 1.033 84 S CA 1.239 59.438 58.200 -0.002 0.000 1.010 84 S CB -0.344 62.853 63.200 -0.004 0.000 0.891 84 S HN 0.315 nan 8.310 nan 0.000 0.442 85 V N 2.033 121.954 119.914 0.011 0.000 2.407 85 V HA -0.123 3.970 4.120 -0.044 0.000 0.248 85 V C 2.248 178.355 176.094 0.022 0.000 1.055 85 V CA 1.853 64.165 62.300 0.020 0.000 1.049 85 V CB -0.449 31.399 31.823 0.042 0.000 0.662 85 V HN 0.523 nan 8.190 nan 0.000 0.455 86 M N -0.346 119.270 119.600 0.027 0.000 2.349 86 M HA 0.055 4.509 4.480 -0.044 0.000 0.266 86 M C 2.223 178.533 176.300 0.016 0.000 1.076 86 M CA 1.446 56.764 55.300 0.030 0.000 1.126 86 M CB -1.758 30.866 32.600 0.039 0.000 1.392 86 M HN 0.431 nan 8.290 nan 0.000 0.440 87 G N 0.339 109.144 108.800 0.009 0.000 2.418 87 G HA2 -0.228 3.705 3.960 -0.044 0.000 0.217 87 G HA3 -0.228 3.705 3.960 -0.044 0.000 0.217 87 G C 1.791 176.692 174.900 0.001 0.000 1.158 87 G CA 0.786 45.888 45.100 0.004 0.000 0.771 87 G HN 0.433 nan 8.290 nan 0.000 0.545 88 K N -0.421 119.978 120.400 -0.001 0.000 2.031 88 K HA -0.039 4.255 4.320 -0.044 0.000 0.205 88 K C 1.984 178.577 176.600 -0.013 0.000 1.049 88 K CA 1.338 57.620 56.287 -0.008 0.000 0.939 88 K CB -0.233 32.261 32.500 -0.010 0.000 0.717 88 K HN 0.326 nan 8.250 nan 0.000 0.438 89 c N 0.901 119.494 118.600 -0.012 0.000 2.791 89 c HA 0.369 4.912 4.570 -0.044 0.000 0.270 89 c C 0.551 174.632 174.090 -0.016 0.000 1.257 89 c CA -0.655 55.658 56.329 -0.026 0.000 1.699 89 c CB -0.713 41.774 42.510 -0.039 0.000 1.904 89 c HN 0.282 nan 8.230 nan 0.000 0.603 90 L N 2.007 123.230 121.223 0.001 0.000 2.330 90 L HA 0.485 4.799 4.340 -0.044 0.000 0.271 90 L C -1.972 174.900 176.870 0.004 0.000 1.013 90 L CA -1.500 53.345 54.840 0.008 0.000 0.816 90 L CB 0.904 42.976 42.059 0.022 0.000 1.287 90 L HN -0.057 nan 8.230 nan 0.000 0.435 91 P HA 0.123 nan 4.420 nan 0.000 0.274 91 P C -0.579 176.724 177.300 0.005 0.000 1.237 91 P CA -0.375 62.731 63.100 0.010 0.000 0.793 91 P CB 0.644 32.349 31.700 0.009 0.000 0.977 92 T N -1.194 113.367 114.554 0.013 0.000 2.898 92 T HA 0.447 4.770 4.350 -0.044 0.000 0.301 92 T C 0.271 174.972 174.700 0.001 0.000 1.049 92 T CA -0.477 61.626 62.100 0.006 0.000 1.095 92 T CB -0.001 68.882 68.868 0.025 0.000 0.976 92 T HN 0.594 nan 8.240 nan 0.000 0.539 93 S N 0.237 115.933 115.700 -0.007 0.000 2.556 93 S HA 0.923 5.367 4.470 -0.044 0.000 0.271 93 S C -0.265 174.333 174.600 -0.003 0.000 1.135 93 S CA -0.390 57.806 58.200 -0.006 0.000 0.858 93 S CB 1.755 64.950 63.200 -0.008 0.000 1.114 93 S HN 1.775 nan 8.310 nan 0.000 0.468 94 G N 0.381 109.179 108.800 -0.004 0.000 2.313 94 G HA2 0.414 4.347 3.960 -0.044 0.000 0.296 94 G HA3 0.414 4.347 3.960 -0.044 0.000 0.296 94 G C 0.216 175.109 174.900 -0.013 0.000 1.356 94 G CA -0.010 45.090 45.100 0.001 0.000 0.833 94 G HN 1.545 nan 8.290 nan 0.000 0.552 95 S N -1.180 114.510 115.700 -0.016 0.000 2.489 95 S HA 0.342 4.785 4.470 -0.044 0.000 0.228 95 S C 0.579 175.154 174.600 -0.043 0.000 0.995 95 S CA 1.724 59.907 58.200 -0.027 0.000 0.934 95 S CB -0.360 62.823 63.200 -0.028 0.000 0.771 95 S HN 1.495 nan 8.310 nan 0.000 0.522 96 D N -1.384 118.982 120.400 -0.057 0.000 2.769 96 D HA 0.250 4.863 4.640 -0.044 0.000 0.309 96 D C -0.171 176.047 176.300 -0.138 0.000 1.315 96 D CA -0.789 53.156 54.000 -0.092 0.000 0.780 96 D CB -0.317 40.427 40.800 -0.093 0.000 1.312 96 D HN -0.198 nan 8.370 nan 0.000 0.437 97 N N -0.598 117.951 118.700 -0.251 0.000 2.188 97 N HA -0.050 4.663 4.740 -0.044 0.000 0.184 97 N C 1.406 176.716 175.510 -0.333 0.000 1.018 97 N CA 1.164 53.950 53.050 -0.440 0.000 0.858 97 N CB -0.555 37.327 38.487 -1.009 0.000 0.989 97 N HN 0.517 nan 8.380 nan 0.000 0.426 98 c N 0.369 118.826 118.600 -0.238 0.000 2.453 98 c HA -0.013 4.531 4.570 -0.044 0.000 0.277 98 c C 2.552 176.642 174.090 -0.000 0.000 1.262 98 c CA 0.338 56.615 56.329 -0.087 0.000 1.718 98 c CB -1.361 41.094 42.510 -0.091 0.000 2.031 98 c HN 0.519 nan 8.230 nan 0.000 0.480 99 N N 0.746 119.434 118.700 -0.021 0.000 2.244 99 N HA -0.102 4.612 4.740 -0.044 0.000 0.183 99 N C 1.664 177.224 175.510 0.084 0.000 1.016 99 N CA 1.215 54.289 53.050 0.040 0.000 0.866 99 N CB -0.185 38.299 38.487 -0.005 0.000 0.980 99 N HN 0.449 nan 8.380 nan 0.000 0.430 100 K N -0.199 120.215 120.400 0.023 0.000 2.063 100 K HA -0.082 4.211 4.320 -0.044 0.000 0.208 100 K C 1.460 178.081 176.600 0.035 0.000 1.048 100 K CA 0.988 57.288 56.287 0.021 0.000 0.928 100 K CB -0.022 32.480 32.500 0.003 0.000 0.713 100 K HN 0.238 nan 8.250 nan 0.000 0.442 101 I N -0.014 120.604 120.570 0.079 0.000 2.406 101 I HA -0.204 3.939 4.170 -0.044 0.000 0.249 101 I C 2.188 178.315 176.117 0.016 0.000 1.122 101 I CA 1.062 62.421 61.300 0.100 0.000 1.431 101 I CB -1.059 37.078 38.000 0.227 0.000 1.087 101 I HN 0.151 nan 8.210 nan 0.000 0.424 102 Y N 2.587 122.855 120.300 -0.053 0.000 2.128 102 Y HA -0.284 4.239 4.550 -0.045 0.000 0.284 102 Y C 2.269 178.073 175.900 -0.160 0.000 1.154 102 Y CA 2.179 60.223 58.100 -0.094 0.000 1.149 102 Y CB -0.710 37.717 38.460 -0.054 0.000 0.976 102 Y HN 0.260 nan 8.280 nan 0.000 0.505 103 N N -0.225 118.364 118.700 -0.186 0.000 2.166 103 N HA -0.195 4.518 4.740 -0.044 0.000 0.186 103 N C 1.693 177.003 175.510 -0.333 0.000 1.019 103 N CA 1.034 53.920 53.050 -0.275 0.000 0.856 103 N CB -0.273 38.167 38.487 -0.079 0.000 0.993 103 N HN 0.327 nan 8.380 nan 0.000 0.426 104 L N 1.332 122.373 121.223 -0.302 0.000 2.017 104 L HA -0.043 4.271 4.340 -0.044 0.000 0.208 104 L C 2.200 178.627 176.870 -0.738 0.000 1.073 104 L CA 1.470 56.086 54.840 -0.374 0.000 0.745 104 L CB -0.811 41.102 42.059 -0.243 0.000 0.894 104 L HN 0.079 nan 8.230 nan 0.000 0.432 105 A N -0.588 121.587 122.820 -1.074 0.000 1.908 105 A HA -0.262 4.032 4.320 -0.044 0.000 0.218 105 A C 2.356 179.421 177.584 -0.864 0.000 1.181 105 A CA 2.131 53.202 52.037 -1.609 0.000 0.627 105 A CB -0.572 17.685 19.000 -1.239 0.000 0.818 105 A HN 0.525 nan 8.150 nan 0.000 0.445 106 K N -1.084 118.912 120.400 -0.673 0.000 2.026 106 K HA -0.181 4.113 4.320 -0.044 0.000 0.208 106 K C 2.209 178.617 176.600 -0.320 0.000 1.048 106 K CA 1.409 57.410 56.287 -0.476 0.000 0.929 106 K CB -0.604 31.578 32.500 -0.531 0.000 0.713 106 K HN 0.581 nan 8.250 nan 0.000 0.439 107 c N 0.813 119.226 118.600 -0.311 0.000 2.413 107 c HA -0.117 4.427 4.570 -0.044 0.000 0.276 107 c C 2.576 176.577 174.090 -0.148 0.000 1.236 107 c CA 0.788 57.000 56.329 -0.195 0.000 1.735 107 c CB -0.674 41.733 42.510 -0.172 0.000 2.031 107 c HN 0.251 nan 8.230 nan 0.000 0.474 108 V N 0.400 120.199 119.914 -0.191 0.000 2.307 108 V HA -0.249 3.845 4.120 -0.044 0.000 0.245 108 V C 2.495 178.590 176.094 0.002 0.000 1.045 108 V CA 2.300 64.571 62.300 -0.048 0.000 1.024 108 V CB -0.992 30.877 31.823 0.077 0.000 0.651 108 V HN 0.600 nan 8.190 nan 0.000 0.449 109 Q N -0.140 119.628 119.800 -0.053 0.000 2.096 109 Q HA -0.271 4.043 4.340 -0.044 0.000 0.204 109 Q C 2.269 178.268 176.000 -0.002 0.000 0.982 109 Q CA 2.051 57.861 55.803 0.012 0.000 0.850 109 Q CB -0.213 28.510 28.738 -0.026 0.000 0.901 109 Q HN 0.698 nan 8.270 nan 0.000 0.422 110 E N -0.358 119.814 120.200 -0.047 0.000 2.150 110 E HA -0.106 4.218 4.350 -0.044 0.000 0.193 110 E C 1.877 178.469 176.600 -0.013 0.000 0.985 110 E CA 1.215 57.595 56.400 -0.034 0.000 0.814 110 E CB 0.201 29.866 29.700 -0.059 0.000 0.752 110 E HN 0.176 nan 8.360 nan 0.000 0.466 111 S N -0.354 115.340 115.700 -0.010 0.000 2.468 111 S HA 0.238 4.682 4.470 -0.044 0.000 0.226 111 S C 0.637 175.250 174.600 0.021 0.000 1.051 111 S CA 0.314 58.515 58.200 0.002 0.000 0.943 111 S CB 0.994 64.192 63.200 -0.004 0.000 0.810 111 S HN 0.215 nan 8.310 nan 0.000 0.509 112 A N 1.493 124.338 122.820 0.042 0.000 2.839 112 A HA 0.608 4.902 4.320 -0.044 0.000 0.303 112 A C -2.440 175.204 177.584 0.099 0.000 1.181 112 A CA -1.085 50.987 52.037 0.059 0.000 0.808 112 A CB 0.571 19.602 19.000 0.050 0.000 1.391 112 A HN -0.011 nan 8.150 nan 0.000 0.433 113 P HA -0.235 nan 4.420 nan 0.000 0.216 113 P C 0.770 178.191 177.300 0.202 0.000 1.167 113 P CA 1.620 64.802 63.100 0.138 0.000 0.933 113 P CB 0.254 32.021 31.700 0.111 0.000 0.793 114 D N -1.422 119.087 120.400 0.182 0.000 2.392 114 D HA -0.049 4.564 4.640 -0.044 0.000 0.228 114 D C 1.772 178.261 176.300 0.314 0.000 1.003 114 D CA 0.447 54.593 54.000 0.242 0.000 0.917 114 D CB -0.064 40.849 40.800 0.187 0.000 0.890 114 D HN 0.024 nan 8.370 nan 0.000 0.532 115 V N -0.052 120.010 119.914 0.246 0.000 2.346 115 V HA -0.119 3.975 4.120 -0.044 0.000 0.244 115 V C 1.213 177.545 176.094 0.397 0.000 1.037 115 V CA 0.584 63.020 62.300 0.225 0.000 1.029 115 V CB -0.091 31.821 31.823 0.149 0.000 0.663 115 V HN 0.381 nan 8.190 nan 0.000 0.454 116 W N 1.526 122.969 121.300 0.238 0.000 1.836 116 W HA 0.254 4.884 4.660 -0.050 0.000 0.449 116 W C -0.721 175.977 176.519 0.297 0.000 0.787 116 W CA -0.624 56.858 57.345 0.229 0.000 1.729 116 W CB 0.299 29.829 29.460 0.118 0.000 1.802 116 W HN 0.160 nan 8.180 nan 0.000 0.257 117 F N 3.858 123.794 119.950 -0.024 0.000 2.422 117 F HA 0.504 5.006 4.527 -0.041 0.000 0.333 117 F C -0.955 174.668 175.800 -0.295 0.000 1.095 117 F CA -0.648 57.298 58.000 -0.089 0.000 1.038 117 F CB 1.206 40.128 39.000 -0.130 0.000 1.156 117 F HN -0.189 nan 8.300 nan 0.000 0.483 118 V N 7.375 126.662 119.914 -1.044 0.000 2.444 118 V HA 0.298 4.391 4.120 -0.044 0.000 0.294 118 V C 0.343 175.960 176.094 -0.794 0.000 1.022 118 V CA -0.869 61.024 62.300 -0.678 0.000 0.850 118 V CB 1.143 32.811 31.823 -0.259 0.000 0.992 118 V HN 0.606 nan 8.190 nan 0.000 0.426 119 I N 0.000 120.341 120.570 -0.382 0.000 2.984 119 I HA 0.000 4.144 4.170 -0.044 0.000 0.288 119 I CA 0.000 61.223 61.300 -0.128 0.000 1.566 119 I CB 0.000 37.927 38.000 -0.121 0.000 1.214 119 I HN 0.000 nan 8.210 nan 0.000 0.494