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 2pzv_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLPTAQEVQG LMARYIELVD VGDIEAIVQM YADDATVENP FGQPPIHGRE DATA SEQUENCE QIAAFYRQGL XXXKVRACLT GPVRASHNGC GAMPFRVEMV WNGQPCALDV DATA SEQUENCE IDVMRFDEHG RIQTMQAYWS EVNLSV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.503 175.510 -0.012 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 38.488 38.487 0.002 0.000 1.341 3 L N 4.038 125.242 121.223 -0.032 0.000 2.530 3 L HA 0.292 4.626 4.340 -0.010 0.000 0.273 3 L C -1.942 174.909 176.870 -0.032 0.000 1.141 3 L CA -0.554 54.273 54.840 -0.021 0.000 0.905 3 L CB -0.138 41.909 42.059 -0.019 0.000 1.202 3 L HN 0.308 nan 8.230 nan 0.000 0.473 4 P HA 0.086 nan 4.420 nan 0.000 0.268 4 P C -0.373 176.878 177.300 -0.082 0.000 1.204 4 P CA -0.257 62.766 63.100 -0.129 0.000 0.768 4 P CB 0.240 31.754 31.700 -0.310 0.000 0.842 5 T N -0.507 114.011 114.554 -0.059 0.000 2.701 5 T HA 0.262 4.606 4.350 -0.010 0.000 0.303 5 T C 1.626 176.294 174.700 -0.053 0.000 1.030 5 T CA 0.017 62.109 62.100 -0.013 0.000 1.010 5 T CB 0.143 69.013 68.868 0.003 0.000 1.007 5 T HN 0.407 nan 8.240 nan 0.000 0.532 6 A N 0.175 122.976 122.820 -0.031 0.000 1.908 6 A HA -0.147 4.167 4.320 -0.010 0.000 0.218 6 A C 2.512 180.036 177.584 -0.100 0.000 1.181 6 A CA 1.843 53.803 52.037 -0.128 0.000 0.627 6 A CB -1.159 17.681 19.000 -0.267 0.000 0.818 6 A HN 0.924 nan 8.150 nan 0.000 0.445 7 Q N -0.781 118.984 119.800 -0.059 0.000 2.124 7 Q HA -0.210 4.124 4.340 -0.010 0.000 0.202 7 Q C 1.995 177.942 176.000 -0.087 0.000 0.977 7 Q CA 1.691 57.459 55.803 -0.058 0.000 0.850 7 Q CB -0.163 28.556 28.738 -0.031 0.000 0.901 7 Q HN 0.788 nan 8.270 nan 0.000 0.429 8 E N -0.298 119.838 120.200 -0.107 0.000 2.106 8 E HA -0.132 4.212 4.350 -0.010 0.000 0.192 8 E C 2.067 178.514 176.600 -0.254 0.000 0.984 8 E CA 0.938 57.246 56.400 -0.153 0.000 0.806 8 E CB 0.143 29.755 29.700 -0.147 0.000 0.750 8 E HN 0.108 nan 8.360 nan 0.000 0.458 9 V N 1.540 121.283 119.914 -0.286 0.000 2.295 9 V HA -0.312 3.802 4.120 -0.010 0.000 0.246 9 V C 2.309 178.276 176.094 -0.212 0.000 1.049 9 V CA 1.825 63.900 62.300 -0.375 0.000 1.024 9 V CB -0.529 31.146 31.823 -0.248 0.000 0.648 9 V HN 0.284 nan 8.190 nan 0.000 0.447 10 Q N -0.083 119.640 119.800 -0.129 0.000 2.077 10 Q HA -0.207 4.127 4.340 -0.010 0.000 0.206 10 Q C 2.392 178.351 176.000 -0.068 0.000 0.989 10 Q CA 1.945 57.705 55.803 -0.073 0.000 0.853 10 Q CB -0.650 28.055 28.738 -0.055 0.000 0.907 10 Q HN 0.731 nan 8.270 nan 0.000 0.418 11 G N 0.782 109.529 108.800 -0.089 0.000 2.418 11 G HA2 -0.226 3.728 3.960 -0.010 0.000 0.217 11 G HA3 -0.226 3.728 3.960 -0.010 0.000 0.217 11 G C 1.420 176.277 174.900 -0.072 0.000 1.158 11 G CA 0.631 45.688 45.100 -0.072 0.000 0.771 11 G HN 0.168 nan 8.290 nan 0.000 0.545 12 L N -0.053 121.087 121.223 -0.137 0.000 2.056 12 L HA -0.042 4.292 4.340 -0.010 0.000 0.207 12 L C 3.119 180.012 176.870 0.039 0.000 1.078 12 L CA 0.687 55.466 54.840 -0.102 0.000 0.749 12 L CB -0.318 41.538 42.059 -0.339 0.000 0.901 12 L HN 0.122 nan 8.230 nan 0.000 0.433 13 M N -0.349 119.271 119.600 0.035 0.000 2.080 13 M HA -0.197 4.277 4.480 -0.010 0.000 0.260 13 M C 2.609 178.960 176.300 0.084 0.000 1.068 13 M CA 2.119 57.479 55.300 0.101 0.000 1.109 13 M CB -1.286 31.357 32.600 0.071 0.000 1.342 13 M HN 0.322 nan 8.290 nan 0.000 0.405 14 A N -0.145 122.695 122.820 0.033 0.000 1.933 14 A HA -0.208 4.106 4.320 -0.010 0.000 0.218 14 A C 2.296 179.887 177.584 0.010 0.000 1.175 14 A CA 2.019 54.066 52.037 0.016 0.000 0.628 14 A CB -0.714 18.286 19.000 -0.001 0.000 0.814 14 A HN 0.485 nan 8.150 nan 0.000 0.444 15 R N -1.696 118.814 120.500 0.017 0.000 2.073 15 R HA -0.202 4.132 4.340 -0.010 0.000 0.234 15 R C 2.026 178.331 176.300 0.008 0.000 1.134 15 R CA 2.006 58.109 56.100 0.006 0.000 0.952 15 R CB -0.742 29.564 30.300 0.011 0.000 0.850 15 R HN 0.571 nan 8.270 nan 0.000 0.433 16 Y N 0.743 121.004 120.300 -0.065 0.000 2.114 16 Y HA -0.261 4.283 4.550 -0.010 0.000 0.282 16 Y C 1.796 177.619 175.900 -0.128 0.000 1.165 16 Y CA 1.889 59.933 58.100 -0.094 0.000 1.148 16 Y CB -0.095 38.310 38.460 -0.091 0.000 0.972 16 Y HN 0.076 nan 8.280 nan 0.000 0.504 17 I N 0.315 120.816 120.570 -0.115 0.000 2.315 17 I HA -0.215 3.949 4.170 -0.010 0.000 0.248 17 I C 2.206 178.203 176.117 -0.201 0.000 1.117 17 I CA 1.323 62.475 61.300 -0.246 0.000 1.404 17 I CB -1.201 36.705 38.000 -0.155 0.000 1.071 17 I HN 0.303 nan 8.210 nan 0.000 0.419 18 E N 0.933 121.057 120.200 -0.126 0.000 2.110 18 E HA -0.149 4.195 4.350 -0.010 0.000 0.193 18 E C 2.404 178.927 176.600 -0.129 0.000 0.988 18 E CA 0.972 57.313 56.400 -0.098 0.000 0.804 18 E CB -0.278 29.384 29.700 -0.062 0.000 0.745 18 E HN 0.486 nan 8.360 nan 0.000 0.458 19 L N -0.135 120.979 121.223 -0.182 0.000 2.109 19 L HA -0.111 4.223 4.340 -0.010 0.000 0.207 19 L C 2.470 179.197 176.870 -0.239 0.000 1.086 19 L CA 0.542 55.266 54.840 -0.193 0.000 0.760 19 L CB -0.446 41.492 42.059 -0.201 0.000 0.910 19 L HN -0.023 nan 8.230 nan 0.000 0.437 20 V N 0.199 119.895 119.914 -0.363 0.000 2.343 20 V HA -0.314 3.800 4.120 -0.010 0.000 0.247 20 V C 2.194 178.208 176.094 -0.134 0.000 1.051 20 V CA 2.183 64.318 62.300 -0.275 0.000 1.036 20 V CB -0.499 31.108 31.823 -0.360 0.000 0.654 20 V HN 0.478 nan 8.190 nan 0.000 0.451 21 D N 0.383 120.709 120.400 -0.123 0.000 2.144 21 D HA -0.156 4.478 4.640 -0.010 0.000 0.199 21 D C 1.913 178.182 176.300 -0.050 0.000 0.984 21 D CA 1.745 55.708 54.000 -0.063 0.000 0.834 21 D CB 0.006 40.775 40.800 -0.053 0.000 0.955 21 D HN 0.411 nan 8.370 nan 0.000 0.465 22 V N -3.602 116.274 119.914 -0.063 0.000 3.052 22 V HA 0.393 4.507 4.120 -0.010 0.000 0.254 22 V C 1.620 177.689 176.094 -0.042 0.000 1.100 22 V CA 0.697 62.970 62.300 -0.045 0.000 1.112 22 V CB -0.349 31.448 31.823 -0.044 0.000 0.738 22 V HN 0.297 nan 8.190 nan 0.000 0.469 23 G N 0.793 109.559 108.800 -0.057 0.000 2.142 23 G HA2 -0.236 3.718 3.960 -0.010 0.000 0.225 23 G HA3 -0.236 3.718 3.960 -0.010 0.000 0.225 23 G C -0.128 174.747 174.900 -0.042 0.000 1.015 23 G CA 0.278 45.353 45.100 -0.041 0.000 0.716 23 G HN 0.646 nan 8.290 nan 0.000 0.508 24 D N 0.322 120.684 120.400 -0.063 0.000 2.435 24 D HA 0.361 4.995 4.640 -0.010 0.000 0.230 24 D C 1.805 178.067 176.300 -0.062 0.000 1.215 24 D CA -0.492 53.477 54.000 -0.051 0.000 0.947 24 D CB -0.129 40.640 40.800 -0.051 0.000 1.048 24 D HN 0.326 nan 8.370 nan 0.000 0.512 25 I N 2.187 122.737 120.570 -0.033 0.000 2.226 25 I HA -0.250 3.914 4.170 -0.010 0.000 0.245 25 I C 2.105 178.212 176.117 -0.017 0.000 1.100 25 I CA 0.992 62.279 61.300 -0.022 0.000 1.374 25 I CB 0.077 38.097 38.000 0.035 0.000 1.057 25 I HN 0.373 nan 8.210 nan 0.000 0.413 26 E N 0.780 120.979 120.200 -0.002 0.000 2.106 26 E HA -0.184 4.160 4.350 -0.010 0.000 0.192 26 E C 2.321 178.924 176.600 0.006 0.000 0.984 26 E CA 1.191 57.598 56.400 0.011 0.000 0.806 26 E CB -0.176 29.532 29.700 0.013 0.000 0.750 26 E HN 0.524 nan 8.360 nan 0.000 0.458 27 A N 1.043 123.854 122.820 -0.015 0.000 1.929 27 A HA -0.121 4.193 4.320 -0.010 0.000 0.216 27 A C 2.133 179.705 177.584 -0.019 0.000 1.176 27 A CA 0.800 52.828 52.037 -0.015 0.000 0.628 27 A CB -0.436 18.545 19.000 -0.032 0.000 0.816 27 A HN 0.111 nan 8.150 nan 0.000 0.444 28 I N -0.514 120.015 120.570 -0.068 0.000 2.179 28 I HA -0.215 3.949 4.170 -0.010 0.000 0.242 28 I C 2.322 178.488 176.117 0.082 0.000 1.088 28 I CA 1.165 62.411 61.300 -0.091 0.000 1.357 28 I CB -0.323 37.451 38.000 -0.377 0.000 1.051 28 I HN 0.139 nan 8.210 nan 0.000 0.409 29 V N 0.370 120.329 119.914 0.076 0.000 2.407 29 V HA -0.301 3.813 4.120 -0.010 0.000 0.248 29 V C 2.422 178.643 176.094 0.212 0.000 1.055 29 V CA 1.888 64.300 62.300 0.187 0.000 1.049 29 V CB -0.645 31.241 31.823 0.104 0.000 0.662 29 V HN 0.451 nan 8.190 nan 0.000 0.455 30 Q N -0.284 119.588 119.800 0.120 0.000 2.291 30 Q HA -0.111 4.223 4.340 -0.010 0.000 0.206 30 Q C 1.971 178.029 176.000 0.096 0.000 0.976 30 Q CA 1.639 57.498 55.803 0.094 0.000 0.875 30 Q CB -0.384 28.385 28.738 0.052 0.000 0.927 30 Q HN 0.606 nan 8.270 nan 0.000 0.450 31 M N -0.789 118.864 119.600 0.089 0.000 2.476 31 M HA -0.061 4.413 4.480 -0.010 0.000 0.262 31 M C -0.273 175.994 176.300 -0.056 0.000 1.079 31 M CA 0.482 55.793 55.300 0.018 0.000 1.104 31 M CB 0.084 32.667 32.600 -0.027 0.000 1.409 31 M HN 0.047 nan 8.290 nan 0.000 0.467 32 Y N 0.243 120.575 120.300 0.053 0.000 2.320 32 Y HA 0.444 4.988 4.550 -0.010 0.000 0.324 32 Y C 0.740 176.663 175.900 0.039 0.000 1.190 32 Y CA -1.200 56.918 58.100 0.030 0.000 1.215 32 Y CB 0.563 39.045 38.460 0.038 0.000 1.221 32 Y HN 0.040 nan 8.280 nan 0.000 0.486 33 A N 2.003 124.935 122.820 0.187 0.000 2.507 33 A HA -0.023 4.292 4.320 -0.010 0.000 0.235 33 A C 1.370 179.036 177.584 0.138 0.000 1.070 33 A CA 0.163 52.287 52.037 0.144 0.000 0.768 33 A CB -0.031 19.042 19.000 0.122 0.000 1.011 33 A HN 0.938 nan 8.150 nan 0.000 0.502 34 D N 0.744 121.203 120.400 0.098 0.000 2.221 34 D HA -0.199 4.436 4.640 -0.010 0.000 0.204 34 D C 0.095 176.439 176.300 0.073 0.000 0.982 34 D CA 1.503 55.550 54.000 0.078 0.000 0.857 34 D CB -0.144 40.689 40.800 0.054 0.000 0.934 34 D HN 0.651 nan 8.370 nan 0.000 0.475 35 D N 0.372 120.820 120.400 0.079 0.000 2.559 35 D HA 0.321 4.956 4.640 -0.010 0.000 0.234 35 D C 0.379 176.728 176.300 0.082 0.000 1.226 35 D CA -0.624 53.424 54.000 0.080 0.000 0.830 35 D CB -0.048 40.798 40.800 0.077 0.000 1.028 35 D HN 0.247 nan 8.370 nan 0.000 0.492 36 A N 0.714 123.580 122.820 0.078 0.000 2.429 36 A HA 0.518 4.832 4.320 -0.010 0.000 0.242 36 A C 0.702 178.265 177.584 -0.034 0.000 1.088 36 A CA 0.075 52.155 52.037 0.072 0.000 0.784 36 A CB 0.084 19.215 19.000 0.220 0.000 1.038 36 A HN 0.383 nan 8.150 nan 0.000 0.501 37 T N -1.616 112.890 114.554 -0.081 0.000 2.863 37 T HA 0.633 4.977 4.350 -0.010 0.000 0.285 37 T C -0.715 173.874 174.700 -0.185 0.000 1.009 37 T CA -0.703 61.246 62.100 -0.251 0.000 0.989 37 T CB 1.324 70.011 68.868 -0.301 0.000 1.004 37 T HN 0.648 nan 8.240 nan 0.000 0.455 38 V N 2.222 121.968 119.914 -0.279 0.000 2.540 38 V HA 0.487 4.601 4.120 -0.010 0.000 0.302 38 V C -0.409 175.518 176.094 -0.278 0.000 1.035 38 V CA -0.803 61.345 62.300 -0.254 0.000 0.873 38 V CB 1.760 33.342 31.823 -0.402 0.000 0.992 38 V HN 1.006 nan 8.190 nan 0.000 0.428 39 E N 3.875 123.967 120.200 -0.179 0.000 2.141 39 E HA 0.431 4.775 4.350 -0.010 0.000 0.259 39 E C -0.883 175.638 176.600 -0.131 0.000 0.883 39 E CA -0.400 55.899 56.400 -0.168 0.000 0.744 39 E CB 1.213 30.872 29.700 -0.069 0.000 1.150 39 E HN 0.522 nan 8.360 nan 0.000 0.420 40 N N 4.206 122.805 118.700 -0.169 0.000 2.629 40 N HA 0.203 4.937 4.740 -0.010 0.000 0.277 40 N C -2.879 172.685 175.510 0.091 0.000 1.188 40 N CA -1.688 51.375 53.050 0.022 0.000 0.835 40 N CB 1.424 39.923 38.487 0.020 0.000 1.420 40 N HN 0.203 nan 8.380 nan 0.000 0.542 41 P HA 0.218 nan 4.420 nan 0.000 0.277 41 P C -0.105 176.992 177.300 -0.337 0.000 1.240 41 P CA -0.422 62.389 63.100 -0.482 0.000 0.798 41 P CB 0.730 31.603 31.700 -1.379 0.000 0.979 42 F N 1.783 121.448 119.950 -0.475 0.000 2.623 42 F HA 0.255 4.776 4.527 -0.010 0.000 0.386 42 F C 1.515 177.095 175.800 -0.365 0.000 1.068 42 F CA 2.310 60.022 58.000 -0.479 0.000 1.265 42 F CB -0.228 38.277 39.000 -0.825 0.000 1.026 42 F HN 0.737 nan 8.300 nan 0.000 0.568 43 G N 3.137 111.378 108.800 -0.931 0.000 2.255 43 G HA2 -0.177 3.777 3.960 -0.010 0.000 0.196 43 G HA3 -0.177 3.777 3.960 -0.010 0.000 0.196 43 G C -0.214 174.430 174.900 -0.427 0.000 0.998 43 G CA -0.101 44.624 45.100 -0.625 0.000 0.656 43 G HN 0.718 nan 8.290 nan 0.000 0.490 44 Q N 1.034 120.599 119.800 -0.392 0.000 2.257 44 Q HA 0.660 4.994 4.340 -0.010 0.000 0.262 44 Q C -2.424 173.430 176.000 -0.243 0.000 0.997 44 Q CA -1.971 53.673 55.803 -0.265 0.000 0.873 44 Q CB 1.535 30.137 28.738 -0.227 0.000 1.312 44 Q HN 0.178 nan 8.270 nan 0.000 0.450 45 P HA 0.119 nan 4.420 nan 0.000 0.265 45 P C -2.456 174.762 177.300 -0.138 0.000 1.193 45 P CA -0.726 62.295 63.100 -0.131 0.000 0.765 45 P CB -0.034 31.618 31.700 -0.080 0.000 0.823 46 P HA 0.254 nan 4.420 nan 0.000 0.276 46 P C -0.413 176.763 177.300 -0.206 0.000 1.252 46 P CA -0.313 62.656 63.100 -0.219 0.000 0.802 46 P CB 0.813 32.342 31.700 -0.286 0.000 1.035 47 I N -1.854 118.537 120.570 -0.299 0.000 2.607 47 I HA 0.542 4.706 4.170 -0.010 0.000 0.305 47 I C -0.341 175.560 176.117 -0.360 0.000 0.995 47 I CA -0.789 60.379 61.300 -0.220 0.000 1.148 47 I CB 1.592 39.472 38.000 -0.198 0.000 1.323 47 I HN 0.279 nan 8.210 nan 0.000 0.461 48 H N 3.206 122.226 119.070 -0.084 0.000 2.689 48 H HA 0.581 5.131 4.556 -0.010 0.000 0.346 48 H C 0.093 175.391 175.328 -0.049 0.000 1.037 48 H CA 0.157 56.168 56.048 -0.061 0.000 1.234 48 H CB 1.865 31.602 29.762 -0.040 0.000 1.572 48 H HN 1.172 nan 8.280 nan 0.000 0.524 49 G N 2.039 110.863 108.800 0.040 0.000 2.690 49 G HA2 -0.215 3.739 3.960 -0.010 0.000 0.686 49 G HA3 -0.215 3.739 3.960 -0.010 0.000 0.686 49 G C 0.623 175.524 174.900 0.002 0.000 1.277 49 G CA -0.517 44.606 45.100 0.039 0.000 0.799 49 G HN 0.684 nan 8.290 nan 0.000 0.613 50 R N 0.133 120.646 120.500 0.022 0.000 2.120 50 R HA -0.076 4.258 4.340 -0.010 0.000 0.234 50 R C 2.453 178.772 176.300 0.032 0.000 1.123 50 R CA 1.728 57.842 56.100 0.024 0.000 0.975 50 R CB -0.105 30.229 30.300 0.056 0.000 0.866 50 R HN 0.763 nan 8.270 nan 0.000 0.446 51 E N 1.140 121.362 120.200 0.035 0.000 2.051 51 E HA -0.244 4.100 4.350 -0.010 0.000 0.192 51 E C 1.843 178.470 176.600 0.046 0.000 0.991 51 E CA 1.292 57.716 56.400 0.041 0.000 0.799 51 E CB 0.126 29.847 29.700 0.035 0.000 0.748 51 E HN 0.394 nan 8.360 nan 0.000 0.449 52 Q N 0.075 119.896 119.800 0.034 0.000 2.119 52 Q HA -0.128 4.206 4.340 -0.010 0.000 0.201 52 Q C 2.354 178.380 176.000 0.044 0.000 0.972 52 Q CA 1.327 57.151 55.803 0.035 0.000 0.847 52 Q CB -0.034 28.715 28.738 0.018 0.000 0.903 52 Q HN 0.419 nan 8.270 nan 0.000 0.433 53 I N 0.542 121.113 120.570 0.001 0.000 2.252 53 I HA -0.254 3.910 4.170 -0.010 0.000 0.245 53 I C 2.414 178.667 176.117 0.228 0.000 1.102 53 I CA 0.894 62.203 61.300 0.015 0.000 1.385 53 I CB -0.373 37.501 38.000 -0.210 0.000 1.064 53 I HN 0.147 nan 8.210 nan 0.000 0.414 54 A N 0.785 123.704 122.820 0.165 0.000 1.933 54 A HA -0.171 4.144 4.320 -0.010 0.000 0.218 54 A C 2.541 180.233 177.584 0.180 0.000 1.175 54 A CA 1.861 54.014 52.037 0.193 0.000 0.628 54 A CB -0.800 18.266 19.000 0.111 0.000 0.814 54 A HN 0.432 nan 8.150 nan 0.000 0.444 55 A N -1.093 121.807 122.820 0.133 0.000 1.902 55 A HA -0.047 4.267 4.320 -0.010 0.000 0.217 55 A C 2.046 179.692 177.584 0.104 0.000 1.181 55 A CA 1.572 53.668 52.037 0.099 0.000 0.623 55 A CB -0.742 18.304 19.000 0.077 0.000 0.818 55 A HN 0.725 nan 8.150 nan 0.000 0.443 56 F N -0.637 119.294 119.950 -0.031 0.000 2.095 56 F HA -0.233 4.288 4.527 -0.009 0.000 0.298 56 F C 2.088 177.798 175.800 -0.150 0.000 1.104 56 F CA 2.001 59.926 58.000 -0.125 0.000 1.232 56 F CB -0.389 38.475 39.000 -0.227 0.000 0.987 56 F HN 0.292 nan 8.300 nan 0.000 0.475 57 Y N -0.039 120.280 120.300 0.031 0.000 2.314 57 Y HA -0.056 4.489 4.550 -0.009 0.000 0.293 57 Y C 2.676 178.521 175.900 -0.091 0.000 1.129 57 Y CA 1.516 59.579 58.100 -0.061 0.000 1.201 57 Y CB -0.669 37.847 38.460 0.093 0.000 0.999 57 Y HN -0.008 nan 8.280 nan 0.000 0.541 58 R N 0.052 120.608 120.500 0.094 0.000 2.096 58 R HA -0.231 4.103 4.340 -0.010 0.000 0.235 58 R C 2.168 178.453 176.300 -0.025 0.000 1.127 58 R CA 1.699 57.822 56.100 0.038 0.000 0.968 58 R CB -0.087 30.239 30.300 0.043 0.000 0.861 58 R HN 0.262 nan 8.270 nan 0.000 0.440 59 Q N -1.025 118.726 119.800 -0.081 0.000 2.062 59 Q HA 0.019 4.353 4.340 -0.010 0.000 0.196 59 Q C 1.861 177.764 176.000 -0.161 0.000 0.967 59 Q CA 1.830 57.568 55.803 -0.108 0.000 0.832 59 Q CB -0.310 28.362 28.738 -0.110 0.000 0.899 59 Q HN 0.436 nan 8.270 nan 0.000 0.442 60 G N -0.202 108.417 108.800 -0.302 0.000 2.422 60 G HA2 0.009 3.963 3.960 -0.010 0.000 0.218 60 G HA3 0.009 3.963 3.960 -0.010 0.000 0.218 60 G C 0.377 175.195 174.900 -0.136 0.000 1.140 60 G CA 0.769 45.692 45.100 -0.295 0.000 0.775 60 G HN 0.263 nan 8.290 nan 0.000 0.545 66 V N 3.935 123.851 119.914 0.003 0.000 2.760 66 V HA 0.593 4.707 4.120 -0.010 0.000 0.309 66 V C -0.668 175.429 176.094 0.005 0.000 1.077 66 V CA -0.864 61.438 62.300 0.005 0.000 0.910 66 V CB 2.107 33.931 31.823 0.002 0.000 1.008 66 V HN 0.722 nan 8.190 nan 0.000 0.424 67 R N 1.988 122.496 120.500 0.013 0.000 2.778 67 R HA 0.910 5.245 4.340 -0.010 0.000 0.277 67 R C -0.823 175.498 176.300 0.036 0.000 0.977 67 R CA -0.674 55.436 56.100 0.016 0.000 0.950 67 R CB 2.328 32.639 30.300 0.018 0.000 1.165 67 R HN 0.838 nan 8.270 nan 0.000 0.474 68 A N 1.504 124.346 122.820 0.035 0.000 2.427 68 A HA 0.602 4.916 4.320 -0.010 0.000 0.298 68 A C -1.253 176.372 177.584 0.068 0.000 1.036 68 A CA -0.562 51.524 52.037 0.082 0.000 0.701 68 A CB 1.287 20.318 19.000 0.051 0.000 1.250 68 A HN 0.735 nan 8.150 nan 0.000 0.412 69 C N 2.290 121.663 119.300 0.123 0.000 2.482 69 C HA 0.565 5.019 4.460 -0.010 0.000 0.317 69 C C 0.215 175.299 174.990 0.158 0.000 1.197 69 C CA -0.696 58.380 59.018 0.097 0.000 1.432 69 C CB 0.857 28.642 27.740 0.075 0.000 2.062 69 C HN 0.890 nan 8.230 nan 0.000 0.471 70 L N 2.657 123.951 121.223 0.118 0.000 2.485 70 L HA 0.191 4.525 4.340 -0.010 0.000 0.275 70 L C 1.439 178.383 176.870 0.124 0.000 1.207 70 L CA 0.614 55.543 54.840 0.148 0.000 0.855 70 L CB 0.849 42.963 42.059 0.091 0.000 1.114 70 L HN 0.970 nan 8.230 nan 0.000 0.485 71 T N -1.838 112.795 114.554 0.131 0.000 3.084 71 T HA 0.471 4.815 4.350 -0.010 0.000 0.270 71 T C 0.325 175.064 174.700 0.066 0.000 1.008 71 T CA 0.069 62.219 62.100 0.084 0.000 0.900 71 T CB 0.499 69.410 68.868 0.072 0.000 1.084 71 T HN 0.782 nan 8.240 nan 0.000 0.538 72 G N 1.639 110.483 108.800 0.073 0.000 2.495 72 G HA2 0.581 4.535 3.960 -0.010 0.000 0.294 72 G HA3 0.581 4.535 3.960 -0.010 0.000 0.294 72 G C -3.307 171.625 174.900 0.053 0.000 1.397 72 G CA -1.109 44.022 45.100 0.052 0.000 0.790 72 G HN 0.008 nan 8.290 nan 0.000 0.486 73 P HA 0.359 nan 4.420 nan 0.000 0.272 73 P C 0.201 177.522 177.300 0.035 0.000 1.223 73 P CA -0.251 62.867 63.100 0.029 0.000 0.784 73 P CB 1.110 32.819 31.700 0.015 0.000 0.923 74 V N 3.442 123.373 119.914 0.029 0.000 2.585 74 V HA 0.032 4.146 4.120 -0.010 0.000 0.296 74 V C 0.985 177.083 176.094 0.007 0.000 1.035 74 V CA 0.369 62.685 62.300 0.027 0.000 1.084 74 V CB -0.466 31.368 31.823 0.017 0.000 0.953 74 V HN 0.454 nan 8.190 nan 0.000 0.483 75 R N 3.644 124.148 120.500 0.007 0.000 2.215 75 R HA 0.682 5.016 4.340 -0.010 0.000 0.336 75 R C -0.125 176.158 176.300 -0.029 0.000 0.996 75 R CA 0.044 56.134 56.100 -0.016 0.000 0.847 75 R CB 1.353 31.645 30.300 -0.014 0.000 1.127 75 R HN 0.886 nan 8.270 nan 0.000 0.465 76 A N 1.659 124.441 122.820 -0.064 0.000 2.340 76 A HA 0.685 4.999 4.320 -0.010 0.000 0.331 76 A C -0.118 177.373 177.584 -0.155 0.000 1.140 76 A CA -0.597 51.386 52.037 -0.090 0.000 0.801 76 A CB 1.133 20.065 19.000 -0.113 0.000 1.234 76 A HN 0.751 nan 8.150 nan 0.000 0.469 77 S N 0.291 115.907 115.700 -0.141 0.000 2.745 77 S HA 0.447 4.911 4.470 -0.010 0.000 0.292 77 S C 0.186 174.617 174.600 -0.283 0.000 1.127 77 S CA -0.467 57.624 58.200 -0.181 0.000 1.007 77 S CB 0.400 63.569 63.200 -0.053 0.000 1.165 77 S HN 0.666 nan 8.310 nan 0.000 0.544 78 H N 0.735 119.804 119.070 -0.001 0.000 2.520 78 H HA 0.282 4.833 4.556 -0.010 0.000 0.284 78 H C 0.291 175.619 175.328 -0.001 0.000 1.037 78 H CA 0.272 56.316 56.048 -0.005 0.000 1.168 78 H CB -0.506 29.252 29.762 -0.007 0.000 1.497 78 H HN 0.838 nan 8.280 nan 0.000 0.547 79 N N -1.260 117.487 118.700 0.079 0.000 2.433 79 N HA 0.191 4.925 4.740 -0.010 0.000 0.270 79 N C 0.637 176.181 175.510 0.057 0.000 1.354 79 N CA 0.092 53.180 53.050 0.063 0.000 0.889 79 N CB 1.105 39.623 38.487 0.053 0.000 1.285 79 N HN 0.054 nan 8.380 nan 0.000 0.503 80 G N 0.194 109.027 108.800 0.055 0.000 2.147 80 G HA2 -0.259 3.695 3.960 -0.010 0.000 0.244 80 G HA3 -0.259 3.695 3.960 -0.010 0.000 0.244 80 G C -0.114 174.898 174.900 0.187 0.000 1.005 80 G CA 0.111 45.269 45.100 0.096 0.000 0.713 80 G HN 0.485 nan 8.290 nan 0.000 0.515 81 C N -0.829 118.543 119.300 0.120 0.000 2.667 81 C HA 1.038 5.492 4.460 -0.010 0.000 0.323 81 C C 0.810 175.861 174.990 0.101 0.000 1.214 81 C CA 0.137 59.235 59.018 0.132 0.000 1.721 81 C CB 1.529 29.304 27.740 0.058 0.000 2.275 81 C HN 1.262 nan 8.230 nan 0.000 0.491 82 G N -0.184 108.688 108.800 0.120 0.000 2.660 82 G HA2 0.849 4.803 3.960 -0.010 0.000 0.290 82 G HA3 0.849 4.803 3.960 -0.010 0.000 0.290 82 G C -1.917 173.021 174.900 0.063 0.000 1.432 82 G CA -0.065 45.080 45.100 0.074 0.000 0.807 82 G HN 1.249 nan 8.290 nan 0.000 0.485 83 A N 0.142 122.990 122.820 0.047 0.000 2.449 83 A HA 0.905 5.219 4.320 -0.010 0.000 0.302 83 A C -0.429 177.202 177.584 0.079 0.000 1.048 83 A CA -0.464 51.607 52.037 0.057 0.000 0.708 83 A CB 1.561 20.570 19.000 0.015 0.000 1.274 83 A HN 1.794 nan 8.150 nan 0.000 0.410 84 M N 1.298 120.981 119.600 0.138 0.000 2.470 84 M HA 0.756 5.230 4.480 -0.010 0.000 0.285 84 M C -3.213 173.249 176.300 0.270 0.000 1.213 84 M CA -1.790 53.614 55.300 0.173 0.000 0.901 84 M CB 2.905 35.606 32.600 0.167 0.000 1.718 84 M HN 0.325 nan 8.290 nan 0.000 0.469 85 P HA 0.658 nan 4.420 nan 0.000 0.298 85 P C -1.772 175.723 177.300 0.325 0.000 1.314 85 P CA -0.193 63.028 63.100 0.201 0.000 0.854 85 P CB 1.029 32.786 31.700 0.094 0.000 1.019 86 F N -0.290 119.702 119.950 0.070 0.000 2.745 86 F HA 0.761 5.282 4.527 -0.009 0.000 0.316 86 F C -1.317 174.507 175.800 0.041 0.000 1.155 86 F CA -1.468 56.568 58.000 0.060 0.000 0.937 86 F CB 1.604 40.655 39.000 0.086 0.000 1.361 86 F HN 0.265 nan 8.300 nan 0.000 0.472 87 R N 1.478 122.080 120.500 0.171 0.000 2.621 87 R HA 0.823 5.157 4.340 -0.010 0.000 0.292 87 R C -2.313 174.063 176.300 0.127 0.000 0.969 87 R CA -0.802 55.314 56.100 0.027 0.000 0.887 87 R CB 2.286 32.603 30.300 0.027 0.000 1.180 87 R HN 0.745 nan 8.270 nan 0.000 0.450 88 V N 3.431 123.364 119.914 0.031 0.000 2.495 88 V HA 0.389 4.503 4.120 -0.010 0.000 0.298 88 V C -0.468 175.623 176.094 -0.006 0.000 1.031 88 V CA -0.687 61.648 62.300 0.058 0.000 0.871 88 V CB 1.746 33.590 31.823 0.035 0.000 0.988 88 V HN 0.810 nan 8.190 nan 0.000 0.432 89 E N 5.873 126.080 120.200 0.012 0.000 2.199 89 E HA 0.736 5.080 4.350 -0.010 0.000 0.269 89 E C -0.694 175.910 176.600 0.006 0.000 0.899 89 E CA -0.608 55.794 56.400 0.004 0.000 0.772 89 E CB 2.197 31.906 29.700 0.014 0.000 1.155 89 E HN 0.678 nan 8.360 nan 0.000 0.408 90 M N -0.303 119.303 119.600 0.010 0.000 2.843 90 M HA 0.557 5.032 4.480 -0.010 0.000 0.273 90 M C -1.577 174.755 176.300 0.053 0.000 1.286 90 M CA -1.030 54.282 55.300 0.021 0.000 0.807 90 M CB 1.060 33.661 32.600 0.002 0.000 1.684 90 M HN 0.203 nan 8.290 nan 0.000 0.458 91 V N 1.322 121.279 119.914 0.072 0.000 2.487 91 V HA 0.519 4.633 4.120 -0.010 0.000 0.298 91 V C -1.927 174.274 176.094 0.178 0.000 1.028 91 V CA -0.014 62.343 62.300 0.095 0.000 0.860 91 V CB 1.827 33.681 31.823 0.051 0.000 0.991 91 V HN 0.845 nan 8.190 nan 0.000 0.427 92 W N 6.567 127.854 121.300 -0.021 0.000 2.391 92 W HA 0.489 5.150 4.660 0.002 0.000 0.312 92 W C 0.217 176.729 176.519 -0.011 0.000 1.003 92 W CA -1.412 55.922 57.345 -0.018 0.000 1.375 92 W CB 0.375 29.823 29.460 -0.019 0.000 1.253 92 W HN 0.836 nan 8.180 nan 0.000 0.416 93 N N 4.631 123.231 118.700 -0.167 0.000 2.726 93 N HA -0.159 4.575 4.740 -0.010 0.000 0.253 93 N C 0.995 176.381 175.510 -0.206 0.000 1.059 93 N CA 0.963 53.841 53.050 -0.287 0.000 0.701 93 N CB -0.953 37.179 38.487 -0.591 0.000 0.899 93 N HN 1.152 nan 8.380 nan 0.000 0.548 94 G N -0.236 108.508 108.800 -0.094 0.000 2.180 94 G HA2 -0.393 3.561 3.960 -0.010 0.000 0.263 94 G HA3 -0.393 3.561 3.960 -0.010 0.000 0.263 94 G C -0.055 174.811 174.900 -0.056 0.000 0.989 94 G CA 0.952 46.014 45.100 -0.063 0.000 0.692 94 G HN 0.625 nan 8.290 nan 0.000 0.526 95 Q N 0.714 120.479 119.800 -0.059 0.000 2.341 95 Q HA 0.487 4.821 4.340 -0.010 0.000 0.268 95 Q C -2.351 173.671 176.000 0.037 0.000 1.013 95 Q CA -2.441 53.343 55.803 -0.032 0.000 0.798 95 Q CB 2.343 31.029 28.738 -0.086 0.000 1.253 95 Q HN 0.208 nan 8.270 nan 0.000 0.457 96 P HA -0.021 nan 4.420 nan 0.000 0.266 96 P C -0.811 176.530 177.300 0.069 0.000 1.195 96 P CA -0.006 63.121 63.100 0.045 0.000 0.768 96 P CB 0.718 32.434 31.700 0.027 0.000 0.838 97 C N 2.041 121.385 119.300 0.074 0.000 3.090 97 C HA 0.843 5.297 4.460 -0.010 0.000 0.305 97 C C -0.059 174.946 174.990 0.025 0.000 1.292 97 C CA -0.255 58.809 59.018 0.076 0.000 1.482 97 C CB 1.944 29.761 27.740 0.128 0.000 1.897 97 C HN 0.696 nan 8.230 nan 0.000 0.469 98 A N 1.129 123.950 122.820 0.002 0.000 2.435 98 A HA 0.916 5.231 4.320 -0.010 0.000 0.304 98 A C -1.754 175.783 177.584 -0.079 0.000 1.064 98 A CA -0.362 51.656 52.037 -0.032 0.000 0.727 98 A CB 1.383 20.373 19.000 -0.016 0.000 1.284 98 A HN 0.932 nan 8.150 nan 0.000 0.415 99 L N 1.389 122.530 121.223 -0.137 0.000 2.409 99 L HA 0.554 4.888 4.340 -0.010 0.000 0.272 99 L C -1.511 175.225 176.870 -0.224 0.000 0.980 99 L CA -0.260 54.446 54.840 -0.224 0.000 0.826 99 L CB 1.921 43.730 42.059 -0.417 0.000 1.268 99 L HN 0.640 nan 8.230 nan 0.000 0.407 100 D N 4.497 124.798 120.400 -0.165 0.000 2.249 100 D HA 0.527 5.161 4.640 -0.010 0.000 0.246 100 D C -0.673 175.500 176.300 -0.213 0.000 1.114 100 D CA 0.105 54.002 54.000 -0.171 0.000 0.854 100 D CB 2.194 42.952 40.800 -0.070 0.000 1.132 100 D HN 0.296 nan 8.370 nan 0.000 0.461 101 V N 2.713 122.375 119.914 -0.420 0.000 3.007 101 V HA 0.484 4.598 4.120 -0.010 0.000 0.311 101 V C -0.048 175.846 176.094 -0.334 0.000 1.120 101 V CA -0.840 61.206 62.300 -0.424 0.000 0.980 101 V CB 2.591 33.880 31.823 -0.890 0.000 1.033 101 V HN 0.389 nan 8.190 nan 0.000 0.429 102 I N 2.290 122.870 120.570 0.017 0.000 2.436 102 I HA 0.462 4.626 4.170 -0.010 0.000 0.289 102 I C -1.205 175.118 176.117 0.342 0.000 1.010 102 I CA -0.397 61.000 61.300 0.162 0.000 1.098 102 I CB 1.991 40.053 38.000 0.104 0.000 1.266 102 I HN 0.556 nan 8.210 nan 0.000 0.434 103 D N 5.474 126.138 120.400 0.439 0.000 2.163 103 D HA 0.448 5.082 4.640 -0.010 0.000 0.248 103 D C -0.641 175.790 176.300 0.218 0.000 1.035 103 D CA -0.145 54.073 54.000 0.363 0.000 0.872 103 D CB 2.629 43.642 40.800 0.354 0.000 1.183 103 D HN 0.003 nan 8.370 nan 0.000 0.445 104 V N 3.003 123.022 119.914 0.175 0.000 2.417 104 V HA 0.450 4.565 4.120 -0.010 0.000 0.291 104 V C -0.185 175.908 176.094 -0.001 0.000 1.024 104 V CA -0.594 61.758 62.300 0.088 0.000 0.861 104 V CB 1.355 33.242 31.823 0.107 0.000 0.985 104 V HN 0.439 nan 8.190 nan 0.000 0.436 105 M N 4.693 124.263 119.600 -0.051 0.000 2.383 105 M HA 0.560 5.034 4.480 -0.010 0.000 0.325 105 M C -0.446 175.741 176.300 -0.188 0.000 1.092 105 M CA -0.238 54.928 55.300 -0.224 0.000 0.961 105 M CB 2.043 34.395 32.600 -0.413 0.000 1.672 105 M HN 0.572 nan 8.290 nan 0.000 0.438 106 R N 2.165 122.508 120.500 -0.262 0.000 2.343 106 R HA 0.636 4.970 4.340 -0.010 0.000 0.320 106 R C -1.637 174.488 176.300 -0.292 0.000 0.956 106 R CA -0.286 55.728 56.100 -0.143 0.000 0.836 106 R CB 0.820 31.084 30.300 -0.060 0.000 1.151 106 R HN 0.550 nan 8.270 nan 0.000 0.450 107 F N 2.296 122.224 119.950 -0.038 0.000 2.399 107 F HA 0.232 4.753 4.527 -0.010 0.000 0.328 107 F C 0.771 176.555 175.800 -0.026 0.000 1.084 107 F CA -0.236 57.741 58.000 -0.038 0.000 1.053 107 F CB 1.099 40.072 39.000 -0.046 0.000 1.209 107 F HN 0.624 nan 8.300 nan 0.000 0.502 108 D N -0.140 120.354 120.400 0.157 0.000 2.529 108 D HA 0.113 4.747 4.640 -0.010 0.000 0.273 108 D C 0.777 177.085 176.300 0.014 0.000 1.197 108 D CA -0.509 53.529 54.000 0.062 0.000 1.070 108 D CB 0.176 41.009 40.800 0.055 0.000 1.134 108 D HN 0.515 nan 8.370 nan 0.000 0.590 109 E N -0.492 119.621 120.200 -0.144 0.000 2.409 109 E HA -0.213 4.131 4.350 -0.010 0.000 0.198 109 E C 0.458 176.874 176.600 -0.306 0.000 1.024 109 E CA 1.140 57.394 56.400 -0.244 0.000 0.861 109 E CB -0.862 28.653 29.700 -0.308 0.000 0.788 109 E HN 0.682 nan 8.360 nan 0.000 0.521 110 H N -0.401 118.702 119.070 0.055 0.000 2.542 110 H HA 0.409 4.959 4.556 -0.010 0.000 0.283 110 H C 0.939 176.301 175.328 0.057 0.000 1.059 110 H CA 0.083 56.159 56.048 0.047 0.000 1.162 110 H CB 1.002 30.791 29.762 0.045 0.000 1.539 110 H HN 0.308 nan 8.280 nan 0.000 0.543 111 G N 1.259 110.150 108.800 0.151 0.000 2.147 111 G HA2 -0.306 3.648 3.960 -0.010 0.000 0.244 111 G HA3 -0.306 3.648 3.960 -0.010 0.000 0.244 111 G C 0.116 175.188 174.900 0.286 0.000 1.005 111 G CA -0.270 44.916 45.100 0.143 0.000 0.713 111 G HN 0.366 nan 8.290 nan 0.000 0.515 112 R N -0.857 119.812 120.500 0.282 0.000 2.668 112 R HA 0.623 4.957 4.340 -0.010 0.000 0.279 112 R C 0.581 176.925 176.300 0.073 0.000 0.976 112 R CA -1.032 55.186 56.100 0.197 0.000 0.978 112 R CB 1.189 31.579 30.300 0.149 0.000 1.133 112 R HN 0.232 nan 8.270 nan 0.000 0.484 113 I N 2.355 122.801 120.570 -0.206 0.000 2.517 113 I HA -0.087 4.077 4.170 -0.010 0.000 0.285 113 I C 1.602 177.607 176.117 -0.187 0.000 1.106 113 I CA 0.499 61.465 61.300 -0.558 0.000 1.402 113 I CB 0.942 38.418 38.000 -0.874 0.000 1.399 113 I HN 0.647 nan 8.210 nan 0.000 0.535 114 Q N 4.305 124.005 119.800 -0.168 0.000 2.165 114 Q HA -0.000 4.334 4.340 -0.010 0.000 0.197 114 Q C 0.402 176.389 176.000 -0.021 0.000 0.952 114 Q CA 0.899 56.683 55.803 -0.032 0.000 0.848 114 Q CB 0.576 29.302 28.738 -0.019 0.000 0.931 114 Q HN 0.814 nan 8.270 nan 0.000 0.470 115 T N -1.905 112.600 114.554 -0.082 0.000 2.916 115 T HA 0.588 4.932 4.350 -0.010 0.000 0.305 115 T C -0.814 173.836 174.700 -0.083 0.000 1.119 115 T CA -0.882 61.188 62.100 -0.050 0.000 1.008 115 T CB 1.859 70.705 68.868 -0.037 0.000 1.129 115 T HN 0.207 nan 8.240 nan 0.000 0.480 116 M N 1.797 121.382 119.600 -0.025 0.000 2.572 116 M HA 0.556 5.030 4.480 -0.010 0.000 0.299 116 M C -1.932 174.365 176.300 -0.005 0.000 1.205 116 M CA -0.541 54.740 55.300 -0.033 0.000 0.876 116 M CB 2.447 35.051 32.600 0.007 0.000 1.728 116 M HN 0.859 nan 8.290 nan 0.000 0.458 117 Q N 1.910 121.714 119.800 0.005 0.000 2.304 117 Q HA 0.692 5.026 4.340 -0.010 0.000 0.270 117 Q C -1.412 174.577 176.000 -0.018 0.000 1.035 117 Q CA -0.673 55.114 55.803 -0.026 0.000 0.781 117 Q CB 2.470 31.125 28.738 -0.139 0.000 1.261 117 Q HN 0.733 nan 8.270 nan 0.000 0.444 118 A N 2.746 125.565 122.820 -0.001 0.000 2.258 118 A HA 0.609 4.923 4.320 -0.010 0.000 0.316 118 A C -1.508 176.101 177.584 0.043 0.000 1.279 118 A CA -0.362 51.780 52.037 0.174 0.000 0.876 118 A CB 0.267 19.502 19.000 0.392 0.000 1.170 118 A HN 0.658 nan 8.150 nan 0.000 0.520 119 Y N 3.798 124.215 120.300 0.195 0.000 2.341 119 Y HA 0.579 5.122 4.550 -0.010 0.000 0.340 119 Y C 0.187 176.234 175.900 0.245 0.000 0.997 119 Y CA 0.141 58.313 58.100 0.121 0.000 1.149 119 Y CB 0.826 39.301 38.460 0.025 0.000 1.171 119 Y HN 0.781 nan 8.280 nan 0.000 0.494 120 W N 1.135 122.503 121.300 0.113 0.000 3.189 120 W HA 0.540 5.193 4.660 -0.013 0.000 0.314 120 W C -1.752 174.788 176.519 0.036 0.000 1.204 120 W CA -0.894 56.479 57.345 0.047 0.000 1.171 120 W CB 0.571 30.025 29.460 -0.010 0.000 1.394 120 W HN 0.542 nan 8.180 nan 0.000 0.568 121 S N -0.360 115.490 115.700 0.251 0.000 2.840 121 S HA 0.430 4.894 4.470 -0.010 0.000 0.307 121 S C 0.204 174.987 174.600 0.305 0.000 1.180 121 S CA -0.359 57.881 58.200 0.067 0.000 0.846 121 S CB 2.457 65.639 63.200 -0.029 0.000 1.233 121 S HN 0.418 nan 8.310 nan 0.000 0.548 122 E N 0.842 121.142 120.200 0.167 0.000 2.265 122 E HA -0.063 4.282 4.350 -0.010 0.000 0.196 122 E C 1.920 178.594 176.600 0.124 0.000 0.996 122 E CA 1.242 57.742 56.400 0.167 0.000 0.832 122 E CB -0.734 29.021 29.700 0.091 0.000 0.756 122 E HN 0.612 nan 8.360 nan 0.000 0.491 123 V N -0.840 119.136 119.914 0.104 0.000 2.568 123 V HA -0.272 3.842 4.120 -0.010 0.000 0.253 123 V C 1.056 177.201 176.094 0.085 0.000 1.072 123 V CA 2.071 64.419 62.300 0.080 0.000 1.084 123 V CB -0.599 31.261 31.823 0.062 0.000 0.676 123 V HN 0.162 nan 8.190 nan 0.000 0.469 124 N N -0.011 118.762 118.700 0.123 0.000 2.270 124 N HA 0.364 5.098 4.740 -0.010 0.000 0.198 124 N C 0.199 175.734 175.510 0.042 0.000 1.117 124 N CA -0.120 52.986 53.050 0.092 0.000 0.845 124 N CB 0.454 39.030 38.487 0.148 0.000 0.980 124 N HN 0.465 nan 8.380 nan 0.000 0.486 125 L N 0.831 122.086 121.223 0.053 0.000 2.334 125 L HA 0.399 4.733 4.340 -0.010 0.000 0.277 125 L C -0.647 176.240 176.870 0.027 0.000 1.075 125 L CA -0.231 54.614 54.840 0.009 0.000 0.804 125 L CB 1.126 43.197 42.059 0.021 0.000 1.174 125 L HN -0.020 nan 8.230 nan 0.000 0.438 126 S N 3.190 118.902 115.700 0.020 0.000 2.605 126 S HA 0.429 4.893 4.470 -0.010 0.000 0.308 126 S C -0.463 174.172 174.600 0.057 0.000 1.113 126 S CA -0.444 57.779 58.200 0.038 0.000 1.049 126 S CB 2.069 65.284 63.200 0.024 0.000 1.001 126 S HN 0.423 nan 8.310 nan 0.000 0.480 127 V N 0.000 119.963 119.914 0.081 0.000 2.409 127 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 127 V CA 0.000 62.363 62.300 0.105 0.000 1.235 127 V CB 0.000 31.913 31.823 0.149 0.000 1.184 127 V HN 0.000 nan 8.190 nan 0.000 0.556