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 2imj_1_C DATA FIRST_RESID 5 DATA SEQUENCE AQVRPPLPPF TRESAIEKIR LAEDGWNSRD PERVSLAYTL DTQWRNRAEF DATA SEQUENCE AHNREEAKAF LTRKWAKELD YRLIKELWAF TDNRIAVRYA YEWHDDSGNW DATA SEQUENCE FRSYGNENWE FDEQGLXARR FACINDXPIK AQERKFHWPL GRRPDDHPGL DATA SEQUENCE SELGL 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.587 177.584 0.005 0.000 1.274 5 A CA 0.000 52.041 52.037 0.007 0.000 0.836 5 A CB 0.000 19.002 19.000 0.004 0.000 0.831 6 Q N 0.371 120.174 119.800 0.006 0.000 2.432 6 Q HA 0.516 4.856 4.340 -0.000 0.000 0.264 6 Q C -0.607 175.395 176.000 0.004 0.000 1.035 6 Q CA 0.099 55.904 55.803 0.003 0.000 0.908 6 Q CB 0.998 29.738 28.738 0.003 0.000 1.280 6 Q HN 0.282 nan 8.270 nan 0.000 0.455 7 V N 2.877 122.790 119.914 -0.001 0.000 2.483 7 V HA 0.417 4.537 4.120 -0.000 0.000 0.297 7 V C -0.504 175.585 176.094 -0.008 0.000 1.027 7 V CA -0.763 61.535 62.300 -0.003 0.000 0.855 7 V CB 1.550 33.368 31.823 -0.007 0.000 0.995 7 V HN 0.792 nan 8.190 nan 0.000 0.424 8 R N 5.624 126.118 120.500 -0.010 0.000 2.363 8 R HA 0.386 4.726 4.340 -0.000 0.000 0.297 8 R C -2.753 173.529 176.300 -0.031 0.000 1.208 8 R CA -1.527 54.562 56.100 -0.020 0.000 1.121 8 R CB 2.020 32.307 30.300 -0.022 0.000 1.124 8 R HN 0.473 nan 8.270 nan 0.000 0.561 9 P HA 0.211 nan 4.420 nan 0.000 0.274 9 P C -2.522 174.759 177.300 -0.033 0.000 1.237 9 P CA -1.652 61.429 63.100 -0.031 0.000 0.793 9 P CB 0.339 32.024 31.700 -0.026 0.000 0.977 10 P HA 0.179 nan 4.420 nan 0.000 0.269 10 P C -0.464 176.855 177.300 0.030 0.000 1.209 10 P CA 0.411 63.531 63.100 0.033 0.000 0.776 10 P CB 0.304 32.067 31.700 0.105 0.000 0.876 11 L N 4.386 125.565 121.223 -0.073 0.000 2.331 11 L HA 0.539 4.879 4.340 -0.000 0.000 0.275 11 L C -1.963 174.598 176.870 -0.515 0.000 1.022 11 L CA -2.348 52.370 54.840 -0.202 0.000 0.812 11 L CB 1.565 43.547 42.059 -0.129 0.000 1.257 11 L HN 0.252 nan 8.230 nan 0.000 0.435 12 P HA 0.225 nan 4.420 nan 0.000 0.274 12 P C -2.633 174.420 177.300 -0.412 0.000 1.237 12 P CA -1.290 61.233 63.100 -0.963 0.000 0.793 12 P CB -0.050 31.253 31.700 -0.662 0.000 0.977 13 P HA 0.245 nan 4.420 nan 0.000 0.275 13 P C -0.665 176.447 177.300 -0.314 0.000 1.227 13 P CA -0.043 62.888 63.100 -0.281 0.000 0.781 13 P CB 0.360 32.026 31.700 -0.055 0.000 0.906 14 F N 0.605 120.591 119.950 0.060 0.000 2.380 14 F HA 0.372 4.899 4.527 0.000 0.000 0.325 14 F C 1.723 177.456 175.800 -0.112 0.000 1.136 14 F CA 0.077 58.034 58.000 -0.071 0.000 1.171 14 F CB 0.437 39.346 39.000 -0.152 0.000 1.230 14 F HN 0.304 nan 8.300 nan 0.000 0.554 15 T N -2.214 112.287 114.554 -0.088 0.000 2.927 15 T HA 0.379 4.729 4.350 -0.000 0.000 0.286 15 T C 1.019 175.290 174.700 -0.715 0.000 1.040 15 T CA -0.923 61.066 62.100 -0.184 0.000 1.010 15 T CB 1.710 70.549 68.868 -0.048 0.000 1.177 15 T HN 0.658 nan 8.240 nan 0.000 0.546 16 R N 0.289 120.485 120.500 -0.506 0.000 2.083 16 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 16 R C 1.876 177.988 176.300 -0.313 0.000 1.137 16 R CA 2.008 57.825 56.100 -0.472 0.000 0.951 16 R CB -0.438 29.875 30.300 0.021 0.000 0.851 16 R HN 0.764 nan 8.270 nan 0.000 0.434 17 E N 0.270 120.365 120.200 -0.174 0.000 2.077 17 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 17 E C 2.031 178.556 176.600 -0.125 0.000 0.989 17 E CA 1.903 58.235 56.400 -0.114 0.000 0.800 17 E CB -0.149 29.513 29.700 -0.063 0.000 0.746 17 E HN 0.496 nan 8.360 nan 0.000 0.452 18 S N 0.176 115.801 115.700 -0.124 0.000 2.428 18 S HA 0.037 4.507 4.470 -0.000 0.000 0.230 18 S C 2.154 176.665 174.600 -0.148 0.000 1.014 18 S CA 0.710 58.873 58.200 -0.062 0.000 0.957 18 S CB -0.158 63.074 63.200 0.053 0.000 0.784 18 S HN 0.261 nan 8.310 nan 0.000 0.499 19 A N 2.100 124.729 122.820 -0.318 0.000 1.898 19 A HA 0.170 4.490 4.320 -0.000 0.000 0.216 19 A C 2.196 179.612 177.584 -0.279 0.000 1.181 19 A CA 1.262 53.008 52.037 -0.486 0.000 0.620 19 A CB -0.796 17.840 19.000 -0.607 0.000 0.819 19 A HN 0.565 nan 8.150 nan 0.000 0.442 20 I N -0.544 119.905 120.570 -0.202 0.000 2.286 20 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 20 I C 2.576 178.644 176.117 -0.081 0.000 1.115 20 I CA 1.819 63.052 61.300 -0.111 0.000 1.392 20 I CB -0.271 37.678 38.000 -0.085 0.000 1.065 20 I HN 0.549 nan 8.210 nan 0.000 0.418 21 E N 1.243 121.389 120.200 -0.090 0.000 2.072 21 E HA -0.292 4.058 4.350 -0.000 0.000 0.191 21 E C 2.130 178.694 176.600 -0.059 0.000 0.985 21 E CA 1.232 57.595 56.400 -0.062 0.000 0.801 21 E CB 0.116 29.783 29.700 -0.055 0.000 0.750 21 E HN 0.131 nan 8.360 nan 0.000 0.452 22 K N 0.842 121.176 120.400 -0.109 0.000 2.063 22 K HA -0.111 4.209 4.320 -0.000 0.000 0.208 22 K C 1.896 178.518 176.600 0.036 0.000 1.048 22 K CA 1.338 57.551 56.287 -0.123 0.000 0.928 22 K CB -0.273 32.003 32.500 -0.372 0.000 0.713 22 K HN 0.213 nan 8.250 nan 0.000 0.442 23 I N 0.015 120.638 120.570 0.089 0.000 2.252 23 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 23 I C 2.517 178.714 176.117 0.134 0.000 1.102 23 I CA 0.762 62.196 61.300 0.222 0.000 1.385 23 I CB -0.200 37.837 38.000 0.063 0.000 1.064 23 I HN 0.117 nan 8.210 nan 0.000 0.414 24 R N 1.007 121.533 120.500 0.044 0.000 2.081 24 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 24 R C 2.240 178.558 176.300 0.031 0.000 1.131 24 R CA 1.434 57.544 56.100 0.016 0.000 0.960 24 R CB -0.705 29.584 30.300 -0.019 0.000 0.856 24 R HN 0.371 nan 8.270 nan 0.000 0.436 25 L N -0.124 121.115 121.223 0.026 0.000 2.083 25 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 25 L C 2.595 179.509 176.870 0.074 0.000 1.083 25 L CA 1.353 56.209 54.840 0.027 0.000 0.752 25 L CB -0.571 41.487 42.059 -0.002 0.000 0.899 25 L HN 0.156 nan 8.230 nan 0.000 0.433 26 A N -0.264 122.618 122.820 0.103 0.000 1.898 26 A HA -0.248 4.072 4.320 -0.000 0.000 0.216 26 A C 2.285 180.042 177.584 0.288 0.000 1.181 26 A CA 1.728 53.873 52.037 0.180 0.000 0.620 26 A CB -0.503 18.556 19.000 0.097 0.000 0.819 26 A HN 0.466 nan 8.150 nan 0.000 0.442 27 E N -0.080 120.233 120.200 0.189 0.000 2.058 27 E HA -0.267 4.083 4.350 -0.000 0.000 0.194 27 E C 1.265 177.982 176.600 0.195 0.000 0.997 27 E CA 1.542 58.042 56.400 0.166 0.000 0.801 27 E CB -0.191 29.548 29.700 0.065 0.000 0.746 27 E HN 0.532 nan 8.360 nan 0.000 0.450 28 D N -0.212 120.259 120.400 0.119 0.000 2.123 28 D HA -0.133 4.507 4.640 -0.000 0.000 0.196 28 D C 1.808 178.183 176.300 0.125 0.000 0.992 28 D CA 1.362 55.412 54.000 0.084 0.000 0.833 28 D CB -0.783 40.036 40.800 0.032 0.000 0.954 28 D HN 0.385 nan 8.370 nan 0.000 0.455 29 G N -0.013 108.889 108.800 0.170 0.000 2.433 29 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.216 29 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.216 29 G C 1.307 176.303 174.900 0.160 0.000 1.186 29 G CA 0.551 45.736 45.100 0.142 0.000 0.779 29 G HN 0.251 nan 8.290 nan 0.000 0.543 30 W N 1.113 122.499 121.300 0.142 0.000 2.374 30 W HA 0.074 4.734 4.660 -0.000 0.000 0.288 30 W C 2.214 178.805 176.519 0.119 0.000 1.218 30 W CA 0.661 58.151 57.345 0.241 0.000 1.245 30 W CB -0.236 29.450 29.460 0.377 0.000 1.126 30 W HN 0.122 nan 8.180 nan 0.000 0.545 31 N N -0.125 118.788 118.700 0.355 0.000 2.550 31 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 31 N C 1.706 177.234 175.510 0.030 0.000 1.110 31 N CA 1.409 54.627 53.050 0.279 0.000 0.912 31 N CB -0.346 38.320 38.487 0.299 0.000 0.968 31 N HN 0.204 nan 8.380 nan 0.000 0.448 32 S N 0.042 115.674 115.700 -0.113 0.000 2.496 32 S HA 0.063 4.533 4.470 -0.000 0.000 0.224 32 S C 0.809 175.120 174.600 -0.482 0.000 0.996 32 S CA -0.104 57.971 58.200 -0.207 0.000 0.927 32 S CB 0.172 63.280 63.200 -0.154 0.000 0.774 32 S HN 0.178 nan 8.310 nan 0.000 0.524 33 R N 1.108 121.020 120.500 -0.980 0.000 3.627 33 R HA -0.134 4.206 4.340 -0.000 0.000 0.281 33 R C -0.991 174.663 176.300 -1.076 0.000 1.140 33 R CA 1.032 55.934 56.100 -1.997 0.000 0.761 33 R CB -2.125 27.279 30.300 -1.494 0.000 1.181 33 R HN 0.517 nan 8.270 nan 0.000 0.472 34 D N -0.622 119.392 120.400 -0.644 0.000 2.460 34 D HA 0.215 4.855 4.640 -0.000 0.000 0.232 34 D C -1.646 174.592 176.300 -0.104 0.000 1.079 34 D CA -2.602 51.241 54.000 -0.261 0.000 0.864 34 D CB 1.343 42.029 40.800 -0.190 0.000 1.048 34 D HN -0.143 nan 8.370 nan 0.000 0.523 35 P HA -0.187 nan 4.420 nan 0.000 0.216 35 P C 1.098 178.374 177.300 -0.040 0.000 1.153 35 P CA 1.146 64.262 63.100 0.027 0.000 0.858 35 P CB 0.495 32.190 31.700 -0.009 0.000 0.789 36 E N 0.023 120.196 120.200 -0.046 0.000 2.031 36 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 36 E C 2.232 178.812 176.600 -0.033 0.000 0.994 36 E CA 1.464 57.838 56.400 -0.042 0.000 0.800 36 E CB -0.747 28.928 29.700 -0.041 0.000 0.752 36 E HN -0.042 nan 8.360 nan 0.000 0.447 37 R N -0.156 120.317 120.500 -0.045 0.000 2.083 37 R HA -0.137 4.203 4.340 -0.000 0.000 0.237 37 R C 2.225 178.511 176.300 -0.023 0.000 1.137 37 R CA 1.891 57.967 56.100 -0.039 0.000 0.951 37 R CB -0.465 29.800 30.300 -0.059 0.000 0.851 37 R HN 0.207 nan 8.270 nan 0.000 0.434 38 V N 1.225 121.110 119.914 -0.049 0.000 2.343 38 V HA -0.252 3.868 4.120 -0.000 0.000 0.247 38 V C 2.502 178.680 176.094 0.140 0.000 1.051 38 V CA 2.034 64.309 62.300 -0.041 0.000 1.036 38 V CB -0.537 31.125 31.823 -0.268 0.000 0.654 38 V HN 0.643 nan 8.190 nan 0.000 0.451 39 S N 0.389 116.139 115.700 0.084 0.000 2.400 39 S HA -0.155 4.314 4.470 -0.000 0.000 0.232 39 S C 1.875 176.605 174.600 0.218 0.000 1.025 39 S CA 1.464 59.758 58.200 0.157 0.000 0.993 39 S CB -0.752 62.440 63.200 -0.013 0.000 0.808 39 S HN 0.559 nan 8.310 nan 0.000 0.478 40 L N 0.880 122.164 121.223 0.102 0.000 2.456 40 L HA 0.058 4.398 4.340 -0.000 0.000 0.224 40 L C 2.813 179.700 176.870 0.027 0.000 1.148 40 L CA 0.827 55.700 54.840 0.056 0.000 0.825 40 L CB -0.681 41.388 42.059 0.017 0.000 0.937 40 L HN 0.501 nan 8.230 nan 0.000 0.450 41 A N -1.284 121.527 122.820 -0.015 0.000 2.208 41 A HA 0.037 4.357 4.320 -0.000 0.000 0.209 41 A C 0.259 177.564 177.584 -0.465 0.000 1.161 41 A CA 0.300 52.188 52.037 -0.248 0.000 0.782 41 A CB -0.237 18.540 19.000 -0.371 0.000 0.816 41 A HN 0.274 nan 8.150 nan 0.000 0.477 42 Y N 0.017 120.370 120.300 0.089 0.000 2.487 42 Y HA 0.435 4.985 4.550 0.000 0.000 0.337 42 Y C 1.175 177.113 175.900 0.064 0.000 1.076 42 Y CA -0.566 57.597 58.100 0.106 0.000 1.115 42 Y CB 0.955 39.540 38.460 0.208 0.000 1.235 42 Y HN 0.118 nan 8.280 nan 0.000 0.468 43 T N -0.916 113.748 114.554 0.184 0.000 2.855 43 T HA 0.085 4.435 4.350 -0.000 0.000 0.314 43 T C 1.195 175.951 174.700 0.094 0.000 1.077 43 T CA -0.479 61.688 62.100 0.112 0.000 1.095 43 T CB 0.524 69.450 68.868 0.096 0.000 0.987 43 T HN 0.733 nan 8.240 nan 0.000 0.546 44 L N 0.801 122.057 121.223 0.056 0.000 2.127 44 L HA -0.062 4.278 4.340 -0.000 0.000 0.211 44 L C 1.773 178.654 176.870 0.019 0.000 1.089 44 L CA 1.659 56.516 54.840 0.028 0.000 0.757 44 L CB -0.407 41.664 42.059 0.019 0.000 0.899 44 L HN 0.850 nan 8.230 nan 0.000 0.434 45 D N -2.127 118.295 120.400 0.037 0.000 2.615 45 D HA -0.005 4.635 4.640 -0.000 0.000 0.236 45 D C 0.640 176.975 176.300 0.057 0.000 1.233 45 D CA -0.219 53.804 54.000 0.039 0.000 0.829 45 D CB -0.441 40.385 40.800 0.044 0.000 1.024 45 D HN -0.160 nan 8.370 nan 0.000 0.490 46 T N 0.812 115.403 114.554 0.063 0.000 2.946 46 T HA -0.009 4.341 4.350 -0.000 0.000 0.311 46 T C -0.132 174.623 174.700 0.092 0.000 1.063 46 T CA 0.193 62.367 62.100 0.125 0.000 1.139 46 T CB 0.420 69.435 68.868 0.244 0.000 0.994 46 T HN 0.043 nan 8.240 nan 0.000 0.547 47 Q N 3.598 123.490 119.800 0.154 0.000 2.333 47 Q HA 0.347 4.686 4.340 -0.000 0.000 0.265 47 Q C -1.162 174.919 176.000 0.136 0.000 0.989 47 Q CA -0.334 55.535 55.803 0.109 0.000 0.842 47 Q CB 1.422 30.219 28.738 0.097 0.000 1.262 47 Q HN 0.645 nan 8.270 nan 0.000 0.451 48 W N 1.610 122.729 121.300 -0.303 0.000 2.844 48 W HA 0.536 5.196 4.660 -0.000 0.000 0.340 48 W C 0.032 176.334 176.519 -0.362 0.000 1.093 48 W CA -0.783 56.325 57.345 -0.394 0.000 1.212 48 W CB 1.476 30.686 29.460 -0.418 0.000 1.422 48 W HN 0.366 nan 8.180 nan 0.000 0.515 49 R N 3.279 123.666 120.500 -0.188 0.000 2.483 49 R HA 0.304 4.644 4.340 -0.000 0.000 0.303 49 R C -1.105 175.012 176.300 -0.306 0.000 0.987 49 R CA -0.329 55.538 56.100 -0.389 0.000 0.881 49 R CB 0.983 31.098 30.300 -0.307 0.000 1.177 49 R HN 0.562 nan 8.270 nan 0.000 0.451 50 N N 4.843 123.322 118.700 -0.368 0.000 2.524 50 N HA 0.282 5.022 4.740 -0.000 0.000 0.261 50 N C -0.425 174.950 175.510 -0.225 0.000 0.998 50 N CA -0.046 52.826 53.050 -0.297 0.000 0.915 50 N CB 0.872 39.050 38.487 -0.514 0.000 1.187 50 N HN 0.853 nan 8.380 nan 0.000 0.507 51 R N 1.321 121.744 120.500 -0.129 0.000 3.982 51 R HA -0.267 4.073 4.340 -0.000 0.000 0.360 51 R C 0.309 176.524 176.300 -0.142 0.000 0.241 51 R CA 1.909 57.961 56.100 -0.079 0.000 1.177 51 R CB -1.489 28.803 30.300 -0.014 0.000 1.024 51 R HN 0.589 nan 8.270 nan 0.000 0.550 52 A N 1.591 124.356 122.820 -0.090 0.000 2.460 52 A HA 0.203 4.523 4.320 -0.000 0.000 0.258 52 A C 0.117 177.656 177.584 -0.075 0.000 1.300 52 A CA 0.017 52.014 52.037 -0.068 0.000 0.913 52 A CB -0.068 18.950 19.000 0.030 0.000 1.031 52 A HN 0.348 nan 8.150 nan 0.000 0.512 53 E N -0.477 119.600 120.200 -0.205 0.000 2.195 53 E HA 0.611 4.961 4.350 -0.000 0.000 0.271 53 E C -1.555 174.828 176.600 -0.361 0.000 0.923 53 E CA -0.583 55.740 56.400 -0.127 0.000 0.790 53 E CB 0.996 30.660 29.700 -0.061 0.000 1.155 53 E HN 0.239 nan 8.360 nan 0.000 0.402 54 F N 1.303 121.200 119.950 -0.088 0.000 2.538 54 F HA 0.705 5.232 4.527 -0.000 0.000 0.325 54 F C 0.122 175.715 175.800 -0.346 0.000 1.066 54 F CA -0.662 57.225 58.000 -0.188 0.000 0.946 54 F CB 2.172 41.086 39.000 -0.143 0.000 1.199 54 F HN 0.449 nan 8.300 nan 0.000 0.473 55 A N 0.738 123.358 122.820 -0.332 0.000 2.422 55 A HA 0.663 4.982 4.320 -0.000 0.000 0.302 55 A C -1.149 176.082 177.584 -0.589 0.000 1.041 55 A CA -0.546 51.219 52.037 -0.453 0.000 0.708 55 A CB 0.639 19.312 19.000 -0.544 0.000 1.257 55 A HN 0.963 nan 8.150 nan 0.000 0.414 56 H N 0.573 119.596 119.070 -0.078 0.000 2.784 56 H HA 0.257 4.813 4.556 -0.000 0.000 0.273 56 H C -0.152 175.132 175.328 -0.074 0.000 1.112 56 H CA 0.465 56.488 56.048 -0.042 0.000 1.162 56 H CB 0.375 30.130 29.762 -0.012 0.000 1.586 56 H HN 0.803 nan 8.280 nan 0.000 0.548 57 N N -1.766 116.879 118.700 -0.091 0.000 3.185 57 N HA 0.067 4.807 4.740 -0.000 0.000 0.238 57 N C 0.219 175.600 175.510 -0.214 0.000 1.451 57 N CA -1.023 51.970 53.050 -0.095 0.000 0.888 57 N CB 1.189 39.653 38.487 -0.039 0.000 1.413 57 N HN -0.112 nan 8.380 nan 0.000 0.511 58 R N -0.476 119.934 120.500 -0.150 0.000 2.105 58 R HA -0.172 4.168 4.340 -0.000 0.000 0.239 58 R C 1.068 177.237 176.300 -0.219 0.000 1.135 58 R CA 1.898 57.888 56.100 -0.183 0.000 0.967 58 R CB -0.138 30.128 30.300 -0.056 0.000 0.861 58 R HN 0.733 nan 8.270 nan 0.000 0.442 59 E N 0.871 120.979 120.200 -0.153 0.000 2.106 59 E HA -0.171 4.178 4.350 -0.000 0.000 0.192 59 E C 1.500 177.994 176.600 -0.178 0.000 0.984 59 E CA 1.670 57.987 56.400 -0.138 0.000 0.806 59 E CB 0.027 29.674 29.700 -0.088 0.000 0.750 59 E HN 0.440 nan 8.360 nan 0.000 0.458 60 E N -0.263 119.815 120.200 -0.204 0.000 2.106 60 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 60 E C 2.006 178.400 176.600 -0.343 0.000 0.984 60 E CA 0.831 57.102 56.400 -0.215 0.000 0.806 60 E CB -0.159 29.432 29.700 -0.183 0.000 0.750 60 E HN 0.360 nan 8.360 nan 0.000 0.458 61 A N 1.939 124.404 122.820 -0.591 0.000 1.902 61 A HA -0.216 4.103 4.320 -0.000 0.000 0.217 61 A C 2.087 179.350 177.584 -0.534 0.000 1.181 61 A CA 1.550 52.998 52.037 -0.983 0.000 0.623 61 A CB -0.350 17.627 19.000 -1.705 0.000 0.818 61 A HN 0.059 nan 8.150 nan 0.000 0.443 62 K N -0.284 119.896 120.400 -0.366 0.000 2.057 62 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 62 K C 2.130 178.614 176.600 -0.192 0.000 1.049 62 K CA 1.171 57.319 56.287 -0.232 0.000 0.931 62 K CB -0.317 32.085 32.500 -0.162 0.000 0.714 62 K HN 0.361 nan 8.250 nan 0.000 0.440 63 A N 0.819 123.538 122.820 -0.168 0.000 1.933 63 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 63 A C 1.968 179.462 177.584 -0.150 0.000 1.175 63 A CA 1.385 53.343 52.037 -0.133 0.000 0.628 63 A CB -0.796 18.145 19.000 -0.099 0.000 0.814 63 A HN 0.560 nan 8.150 nan 0.000 0.444 64 F N 0.704 120.492 119.950 -0.270 0.000 2.134 64 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 64 F C 1.783 177.395 175.800 -0.314 0.000 1.097 64 F CA 1.753 59.597 58.000 -0.260 0.000 1.264 64 F CB -0.335 38.503 39.000 -0.271 0.000 1.001 64 F HN 0.133 nan 8.300 nan 0.000 0.479 65 L N -0.287 120.610 121.223 -0.542 0.000 2.131 65 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 65 L C 2.354 178.884 176.870 -0.567 0.000 1.092 65 L CA 1.654 56.035 54.840 -0.764 0.000 0.759 65 L CB -1.201 40.581 42.059 -0.461 0.000 0.903 65 L HN 0.170 nan 8.230 nan 0.000 0.435 66 T N -0.703 113.654 114.554 -0.329 0.000 2.746 66 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 66 T C 2.066 176.614 174.700 -0.252 0.000 1.039 66 T CA 1.166 63.148 62.100 -0.195 0.000 1.142 66 T CB -0.122 68.664 68.868 -0.137 0.000 0.866 66 T HN 0.281 nan 8.240 nan 0.000 0.444 67 R N 0.833 121.127 120.500 -0.343 0.000 2.075 67 R HA -0.020 4.320 4.340 -0.000 0.000 0.232 67 R C 2.588 178.620 176.300 -0.445 0.000 1.126 67 R CA 1.169 57.074 56.100 -0.325 0.000 0.963 67 R CB -0.216 29.906 30.300 -0.297 0.000 0.858 67 R HN 0.342 nan 8.270 nan 0.000 0.435 68 K N 0.228 120.162 120.400 -0.776 0.000 2.020 68 K HA -0.186 4.134 4.320 -0.000 0.000 0.212 68 K C 1.291 177.470 176.600 -0.701 0.000 1.050 68 K CA 1.479 57.200 56.287 -0.944 0.000 0.929 68 K CB -0.027 31.555 32.500 -1.530 0.000 0.714 68 K HN 0.246 nan 8.250 nan 0.000 0.443 69 W N -0.065 120.988 121.300 -0.412 0.000 3.292 69 W HA 0.196 4.856 4.660 -0.000 0.000 0.263 69 W C 1.500 177.888 176.519 -0.217 0.000 1.318 69 W CA 0.305 57.454 57.345 -0.326 0.000 1.663 69 W CB -0.123 29.136 29.460 -0.335 0.000 1.114 69 W HN 0.276 nan 8.180 nan 0.000 0.706 70 A N -0.279 122.510 122.820 -0.052 0.000 2.147 70 A HA 0.005 4.325 4.320 -0.000 0.000 0.211 70 A C 1.967 179.526 177.584 -0.042 0.000 1.160 70 A CA 1.064 53.078 52.037 -0.038 0.000 0.781 70 A CB 0.056 19.018 19.000 -0.063 0.000 0.842 70 A HN 0.041 nan 8.150 nan 0.000 0.475 71 K N 0.634 120.979 120.400 -0.092 0.000 2.306 71 K HA 0.136 4.456 4.320 -0.000 0.000 0.200 71 K C 0.062 176.645 176.600 -0.029 0.000 1.083 71 K CA 0.610 56.857 56.287 -0.066 0.000 0.959 71 K CB 0.184 32.605 32.500 -0.132 0.000 0.994 71 K HN 0.359 nan 8.250 nan 0.000 0.492 72 E N 2.168 122.279 120.200 -0.147 0.000 1.941 72 E HA 0.161 4.511 4.350 -0.000 0.000 0.275 72 E C -0.725 175.966 176.600 0.153 0.000 1.113 72 E CA -0.210 56.141 56.400 -0.082 0.000 0.878 72 E CB 0.562 29.988 29.700 -0.456 0.000 1.070 72 E HN 0.219 nan 8.360 nan 0.000 0.399 73 L N 2.676 123.932 121.223 0.055 0.000 2.375 73 L HA 0.173 4.513 4.340 -0.000 0.000 0.271 73 L C 0.506 177.276 176.870 -0.167 0.000 1.107 73 L CA -0.528 54.211 54.840 -0.169 0.000 0.806 73 L CB 0.503 42.277 42.059 -0.476 0.000 1.146 73 L HN 0.490 nan 8.230 nan 0.000 0.447 74 D N 0.886 121.303 120.400 0.029 0.000 2.689 74 D HA -0.275 4.365 4.640 -0.000 0.000 0.237 74 D C -0.509 175.974 176.300 0.306 0.000 1.148 74 D CA 0.812 54.918 54.000 0.177 0.000 0.656 74 D CB -0.847 40.124 40.800 0.286 0.000 1.050 74 D HN 0.451 nan 8.370 nan 0.000 0.426 75 Y N 1.146 121.558 120.300 0.186 0.000 2.465 75 Y HA 0.221 4.771 4.550 -0.000 0.000 0.331 75 Y C 0.481 176.515 175.900 0.223 0.000 1.102 75 Y CA 0.203 58.479 58.100 0.292 0.000 1.358 75 Y CB 0.575 39.221 38.460 0.311 0.000 1.213 75 Y HN -0.048 nan 8.280 nan 0.000 0.525 76 R N 6.694 127.181 120.500 -0.022 0.000 2.532 76 R HA 0.517 4.857 4.340 -0.000 0.000 0.297 76 R C -1.932 174.347 176.300 -0.035 0.000 0.984 76 R CA -1.130 54.929 56.100 -0.068 0.000 0.884 76 R CB 1.917 31.976 30.300 -0.401 0.000 1.182 76 R HN 0.710 nan 8.270 nan 0.000 0.442 77 L N 3.843 125.126 121.223 0.100 0.000 2.354 77 L HA 0.676 5.016 4.340 -0.000 0.000 0.269 77 L C -1.375 175.534 176.870 0.066 0.000 1.005 77 L CA -0.464 54.435 54.840 0.099 0.000 0.819 77 L CB 1.856 43.992 42.059 0.128 0.000 1.311 77 L HN 0.587 nan 8.230 nan 0.000 0.423 78 I N 3.869 124.438 120.570 -0.001 0.000 2.478 78 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 78 I C -0.696 175.469 176.117 0.080 0.000 1.042 78 I CA -0.718 60.537 61.300 -0.074 0.000 1.067 78 I CB 1.837 39.699 38.000 -0.230 0.000 1.233 78 I HN 0.587 nan 8.210 nan 0.000 0.431 79 K N 4.883 125.311 120.400 0.046 0.000 2.221 79 K HA 0.687 5.007 4.320 -0.000 0.000 0.243 79 K C -0.878 175.753 176.600 0.052 0.000 0.968 79 K CA -0.826 55.503 56.287 0.070 0.000 0.846 79 K CB 2.705 35.215 32.500 0.017 0.000 1.141 79 K HN 0.525 nan 8.250 nan 0.000 0.434 80 E N 1.935 122.170 120.200 0.059 0.000 2.335 80 E HA 0.138 4.488 4.350 -0.000 0.000 0.280 80 E C -1.644 174.990 176.600 0.056 0.000 0.918 80 E CA -0.821 55.614 56.400 0.060 0.000 0.765 80 E CB 1.545 31.308 29.700 0.105 0.000 1.218 80 E HN 0.368 nan 8.360 nan 0.000 0.425 81 L N 4.943 126.189 121.223 0.037 0.000 2.485 81 L HA 0.096 4.436 4.340 -0.000 0.000 0.275 81 L C 0.157 177.127 176.870 0.167 0.000 1.207 81 L CA 0.753 55.621 54.840 0.046 0.000 0.855 81 L CB 0.452 42.520 42.059 0.016 0.000 1.114 81 L HN 0.767 nan 8.230 nan 0.000 0.485 82 W N 5.196 126.479 121.300 -0.028 0.000 3.227 82 W HA 0.526 5.186 4.660 -0.000 0.000 0.246 82 W C -0.233 176.302 176.519 0.026 0.000 1.007 82 W CA 0.512 57.852 57.345 -0.008 0.000 1.925 82 W CB 0.458 29.899 29.460 -0.032 0.000 1.062 82 W HN 0.706 nan 8.180 nan 0.000 0.649 83 A N 0.301 123.185 122.820 0.106 0.000 2.599 83 A HA 0.621 4.941 4.320 -0.000 0.000 0.290 83 A C -1.804 175.892 177.584 0.186 0.000 1.101 83 A CA -0.479 51.567 52.037 0.015 0.000 0.674 83 A CB 0.855 19.813 19.000 -0.069 0.000 1.277 83 A HN 0.436 nan 8.150 nan 0.000 0.419 84 F N -1.743 118.222 119.950 0.025 0.000 2.654 84 F HA 0.878 5.405 4.527 -0.000 0.000 0.308 84 F C -0.754 175.111 175.800 0.109 0.000 1.108 84 F CA -0.636 57.416 58.000 0.086 0.000 0.957 84 F CB 1.813 40.865 39.000 0.086 0.000 1.309 84 F HN 0.494 nan 8.300 nan 0.000 0.446 85 T N 2.610 117.298 114.554 0.223 0.000 3.483 85 T HA 0.343 4.693 4.350 -0.000 0.000 0.329 85 T C -0.862 173.995 174.700 0.262 0.000 1.014 85 T CA -0.451 61.720 62.100 0.117 0.000 1.056 85 T CB 1.386 70.275 68.868 0.035 0.000 1.090 85 T HN 0.891 nan 8.240 nan 0.000 0.460 86 D N 2.804 123.357 120.400 0.255 0.000 3.927 86 D HA -0.226 4.414 4.640 -0.000 0.000 0.142 86 D C 0.987 177.441 176.300 0.257 0.000 0.830 86 D CA 1.911 56.032 54.000 0.201 0.000 1.091 86 D CB -0.785 40.097 40.800 0.136 0.000 0.495 86 D HN 0.698 nan 8.370 nan 0.000 0.489 87 N N 1.961 120.806 118.700 0.242 0.000 2.268 87 N HA 0.033 4.773 4.740 -0.000 0.000 0.204 87 N C -0.031 175.848 175.510 0.616 0.000 1.124 87 N CA 0.265 53.511 53.050 0.328 0.000 0.838 87 N CB 0.290 38.902 38.487 0.208 0.000 0.994 87 N HN 0.311 nan 8.380 nan 0.000 0.489 88 R N 0.243 121.066 120.500 0.539 0.000 2.589 88 R HA 0.622 4.962 4.340 -0.000 0.000 0.293 88 R C -0.545 176.047 176.300 0.487 0.000 0.963 88 R CA -0.594 55.795 56.100 0.481 0.000 0.905 88 R CB 2.015 32.497 30.300 0.304 0.000 1.144 88 R HN 0.061 nan 8.270 nan 0.000 0.459 89 I N 1.119 121.940 120.570 0.417 0.000 2.582 89 I HA 0.457 4.627 4.170 -0.000 0.000 0.292 89 I C -0.622 175.522 176.117 0.045 0.000 1.066 89 I CA -0.999 60.447 61.300 0.243 0.000 1.053 89 I CB 2.299 40.407 38.000 0.180 0.000 1.241 89 I HN 0.605 nan 8.210 nan 0.000 0.421 90 A N 6.023 128.855 122.820 0.018 0.000 2.287 90 A HA 0.814 5.134 4.320 -0.000 0.000 0.317 90 A C -0.806 176.712 177.584 -0.110 0.000 1.220 90 A CA -0.474 51.543 52.037 -0.033 0.000 0.835 90 A CB 1.062 20.147 19.000 0.141 0.000 1.180 90 A HN 0.425 nan 8.150 nan 0.000 0.500 91 V N 2.938 122.664 119.914 -0.314 0.000 2.680 91 V HA 0.546 4.666 4.120 -0.000 0.000 0.309 91 V C 0.150 176.202 176.094 -0.069 0.000 1.052 91 V CA -0.718 61.407 62.300 -0.293 0.000 0.908 91 V CB 1.867 33.230 31.823 -0.766 0.000 1.001 91 V HN 0.980 nan 8.190 nan 0.000 0.431 92 R N 2.310 122.835 120.500 0.041 0.000 2.604 92 R HA 0.774 5.114 4.340 -0.000 0.000 0.287 92 R C -1.407 175.026 176.300 0.221 0.000 0.970 92 R CA -0.523 55.617 56.100 0.068 0.000 0.946 92 R CB 1.953 32.273 30.300 0.033 0.000 1.127 92 R HN 0.831 nan 8.270 nan 0.000 0.473 93 Y N -1.506 118.803 120.300 0.014 0.000 2.725 93 Y HA 0.793 5.343 4.550 -0.000 0.000 0.333 93 Y C -1.907 174.052 175.900 0.099 0.000 1.242 93 Y CA -1.393 56.743 58.100 0.060 0.000 1.059 93 Y CB 1.157 39.645 38.460 0.046 0.000 1.306 93 Y HN 0.645 nan 8.280 nan 0.000 0.454 94 A N 1.354 124.369 122.820 0.325 0.000 2.547 94 A HA 0.765 5.085 4.320 -0.000 0.000 0.297 94 A C -2.291 175.566 177.584 0.456 0.000 1.056 94 A CA -0.673 51.461 52.037 0.163 0.000 0.688 94 A CB 1.156 20.182 19.000 0.043 0.000 1.282 94 A HN 1.497 nan 8.150 nan 0.000 0.400 95 Y N -0.693 119.758 120.300 0.253 0.000 2.504 95 Y HA 0.798 5.348 4.550 -0.000 0.000 0.344 95 Y C -0.644 175.443 175.900 0.311 0.000 1.023 95 Y CA -0.893 57.359 58.100 0.255 0.000 1.020 95 Y CB 1.222 39.643 38.460 -0.064 0.000 1.282 95 Y HN 0.628 nan 8.280 nan 0.000 0.454 96 E N 4.564 125.056 120.200 0.486 0.000 2.191 96 E HA 0.486 4.836 4.350 -0.000 0.000 0.274 96 E C -1.125 175.885 176.600 0.683 0.000 0.948 96 E CA -0.772 55.858 56.400 0.383 0.000 0.802 96 E CB 1.925 31.640 29.700 0.024 0.000 1.137 96 E HN 0.784 nan 8.360 nan 0.000 0.397 97 W N 0.947 122.502 121.300 0.426 0.000 2.881 97 W HA 0.357 5.017 4.660 -0.000 0.000 0.380 97 W C -1.680 174.831 176.519 -0.013 0.000 1.170 97 W CA -0.721 56.769 57.345 0.241 0.000 1.171 97 W CB 0.237 29.894 29.460 0.329 0.000 1.464 97 W HN 0.730 nan 8.180 nan 0.000 0.574 98 H N -0.836 118.055 119.070 -0.298 0.000 2.961 98 H HA 0.604 5.160 4.556 -0.000 0.000 0.371 98 H C -0.749 174.546 175.328 -0.055 0.000 1.190 98 H CA -0.578 55.056 56.048 -0.690 0.000 1.138 98 H CB 1.857 30.638 29.762 -1.635 0.000 1.816 98 H HN 0.278 nan 8.280 nan 0.000 0.551 99 D N -0.067 120.397 120.400 0.107 0.000 2.506 99 D HA 0.097 4.737 4.640 -0.000 0.000 0.272 99 D C 0.212 176.647 176.300 0.225 0.000 1.214 99 D CA -0.657 53.502 54.000 0.265 0.000 1.067 99 D CB 0.412 41.412 40.800 0.333 0.000 1.117 99 D HN 0.715 nan 8.370 nan 0.000 0.578 100 D N -1.827 118.673 120.400 0.167 0.000 2.352 100 D HA 0.054 4.694 4.640 -0.000 0.000 0.236 100 D C 0.210 176.561 176.300 0.085 0.000 1.148 100 D CA -0.210 53.868 54.000 0.130 0.000 0.844 100 D CB -0.210 40.648 40.800 0.096 0.000 0.933 100 D HN 0.144 nan 8.370 nan 0.000 0.507 101 S N -1.073 114.672 115.700 0.076 0.000 2.603 101 S HA 0.440 4.910 4.470 -0.000 0.000 0.232 101 S C 1.527 176.125 174.600 -0.002 0.000 1.016 101 S CA -0.127 58.097 58.200 0.040 0.000 0.976 101 S CB 0.912 64.144 63.200 0.054 0.000 0.921 101 S HN 0.573 nan 8.310 nan 0.000 0.516 102 G N 2.290 111.070 108.800 -0.033 0.000 2.157 102 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.248 102 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.248 102 G C -0.376 174.428 174.900 -0.160 0.000 0.979 102 G CA -0.427 44.602 45.100 -0.118 0.000 0.650 102 G HN 0.548 nan 8.290 nan 0.000 0.529 103 N N 0.016 118.608 118.700 -0.179 0.000 2.422 103 N HA 0.498 5.238 4.740 -0.000 0.000 0.264 103 N C -0.245 174.906 175.510 -0.598 0.000 1.063 103 N CA -0.419 52.419 53.050 -0.354 0.000 0.959 103 N CB 0.600 38.873 38.487 -0.355 0.000 1.087 103 N HN 0.362 nan 8.380 nan 0.000 0.483 104 W N 2.446 123.393 121.300 -0.590 0.000 2.381 104 W HA 0.500 5.160 4.660 -0.000 0.000 0.329 104 W C -0.406 175.539 176.519 -0.958 0.000 1.157 104 W CA -0.185 56.833 57.345 -0.546 0.000 1.240 104 W CB 0.611 29.886 29.460 -0.308 0.000 1.199 104 W HN 0.337 nan 8.180 nan 0.000 0.579 105 F N 0.903 120.635 119.950 -0.363 0.000 2.626 105 F HA 0.500 5.027 4.527 -0.000 0.000 0.311 105 F C -0.257 175.364 175.800 -0.299 0.000 1.088 105 F CA -1.499 56.239 58.000 -0.436 0.000 0.949 105 F CB 1.969 40.487 39.000 -0.803 0.000 1.322 105 F HN 0.075 nan 8.300 nan 0.000 0.461 106 R N 1.112 121.626 120.500 0.023 0.000 2.439 106 R HA 0.658 4.998 4.340 -0.000 0.000 0.310 106 R C -1.562 174.631 176.300 -0.179 0.000 0.955 106 R CA -0.300 55.711 56.100 -0.149 0.000 0.853 106 R CB 1.563 31.680 30.300 -0.304 0.000 1.171 106 R HN 0.723 nan 8.270 nan 0.000 0.449 107 S N 3.481 118.994 115.700 -0.312 0.000 2.462 107 S HA 0.406 4.876 4.470 -0.000 0.000 0.294 107 S C -1.340 172.949 174.600 -0.517 0.000 1.144 107 S CA -0.391 57.579 58.200 -0.384 0.000 1.088 107 S CB 0.715 63.433 63.200 -0.804 0.000 1.009 107 S HN 0.404 nan 8.310 nan 0.000 0.484 108 Y N 1.000 121.164 120.300 -0.226 0.000 2.331 108 Y HA 0.665 5.215 4.550 -0.000 0.000 0.338 108 Y C 0.792 176.449 175.900 -0.405 0.000 0.992 108 Y CA -0.565 57.386 58.100 -0.250 0.000 1.121 108 Y CB 1.686 40.048 38.460 -0.162 0.000 1.184 108 Y HN 0.784 nan 8.280 nan 0.000 0.469 109 G N 1.820 110.251 108.800 -0.615 0.000 2.642 109 G HA2 0.559 4.519 3.960 -0.000 0.000 0.293 109 G HA3 0.559 4.519 3.960 -0.000 0.000 0.293 109 G C -1.610 172.885 174.900 -0.675 0.000 1.341 109 G CA -1.185 43.378 45.100 -0.894 0.000 0.916 109 G HN 0.656 nan 8.290 nan 0.000 0.474 110 N N 0.232 118.748 118.700 -0.306 0.000 2.410 110 N HA 0.375 5.115 4.740 -0.000 0.000 0.287 110 N C -1.142 174.393 175.510 0.042 0.000 1.044 110 N CA -0.618 52.363 53.050 -0.115 0.000 0.881 110 N CB 2.139 40.534 38.487 -0.154 0.000 1.405 110 N HN 0.695 nan 8.380 nan 0.000 0.490 111 E N 1.414 121.668 120.200 0.089 0.000 2.248 111 E HA 0.377 4.727 4.350 -0.000 0.000 0.267 111 E C -1.438 175.060 176.600 -0.171 0.000 0.877 111 E CA -0.848 55.576 56.400 0.039 0.000 0.759 111 E CB 1.793 31.563 29.700 0.117 0.000 1.182 111 E HN 0.402 nan 8.360 nan 0.000 0.418 112 N N 2.881 121.586 118.700 0.009 0.000 2.392 112 N HA 0.311 5.051 4.740 -0.000 0.000 0.283 112 N C -1.385 174.279 175.510 0.258 0.000 1.003 112 N CA -0.762 52.321 53.050 0.056 0.000 0.892 112 N CB 1.044 39.625 38.487 0.155 0.000 1.193 112 N HN 0.386 nan 8.380 nan 0.000 0.487 113 W N 1.029 122.336 121.300 0.011 0.000 2.606 113 W HA 0.471 5.130 4.660 -0.000 0.000 0.332 113 W C 0.077 176.519 176.519 -0.127 0.000 1.052 113 W CA -0.738 56.510 57.345 -0.163 0.000 1.223 113 W CB 0.748 30.075 29.460 -0.223 0.000 1.383 113 W HN 0.411 nan 8.180 nan 0.000 0.524 114 E N 1.844 121.987 120.200 -0.095 0.000 2.241 114 E HA 0.494 4.844 4.350 -0.000 0.000 0.263 114 E C -1.742 174.740 176.600 -0.197 0.000 0.882 114 E CA -0.410 56.002 56.400 0.019 0.000 0.769 114 E CB 1.259 31.027 29.700 0.113 0.000 1.185 114 E HN 0.161 nan 8.360 nan 0.000 0.415 115 F N 2.348 122.440 119.950 0.236 0.000 2.507 115 F HA 0.294 4.821 4.527 -0.000 0.000 0.327 115 F C 0.632 176.494 175.800 0.103 0.000 1.068 115 F CA -0.758 57.344 58.000 0.170 0.000 0.965 115 F CB 1.084 40.242 39.000 0.263 0.000 1.192 115 F HN 0.447 nan 8.300 nan 0.000 0.476 116 D N -0.176 120.379 120.400 0.258 0.000 2.451 116 D HA 0.117 4.757 4.640 -0.000 0.000 0.259 116 D C 0.478 176.845 176.300 0.111 0.000 1.201 116 D CA -0.446 53.642 54.000 0.147 0.000 1.028 116 D CB 0.361 41.224 40.800 0.104 0.000 1.095 116 D HN 0.651 nan 8.370 nan 0.000 0.539 117 E N -1.260 118.974 120.200 0.057 0.000 2.333 117 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 117 E C 1.092 177.695 176.600 0.006 0.000 1.007 117 E CA 0.803 57.211 56.400 0.013 0.000 0.845 117 E CB -0.039 29.664 29.700 0.006 0.000 0.766 117 E HN 0.368 nan 8.360 nan 0.000 0.507 118 Q N -0.897 118.922 119.800 0.032 0.000 2.360 118 Q HA 0.139 4.478 4.340 -0.000 0.000 0.202 118 Q C 1.024 177.041 176.000 0.030 0.000 0.915 118 Q CA 0.603 56.420 55.803 0.023 0.000 0.943 118 Q CB 0.999 29.754 28.738 0.028 0.000 1.064 118 Q HN 0.351 nan 8.270 nan 0.000 0.511 119 G N -0.543 108.292 108.800 0.059 0.000 2.157 119 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 119 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 119 G C 0.021 175.031 174.900 0.184 0.000 0.979 119 G CA 0.099 45.237 45.100 0.064 0.000 0.650 119 G HN 0.283 nan 8.290 nan 0.000 0.529 123 R N -0.274 120.182 120.500 -0.072 0.000 2.621 123 R HA 0.722 5.062 4.340 -0.000 0.000 0.284 123 R C -0.678 175.405 176.300 -0.361 0.000 0.998 123 R CA -0.596 55.382 56.100 -0.204 0.000 0.895 123 R CB 2.249 32.469 30.300 -0.133 0.000 1.195 123 R HN 0.281 nan 8.270 nan 0.000 0.450 124 R N 3.192 123.312 120.500 -0.633 0.000 2.502 124 R HA 0.353 4.693 4.340 -0.000 0.000 0.298 124 R C -1.616 174.238 176.300 -0.744 0.000 1.018 124 R CA -0.501 55.215 56.100 -0.639 0.000 0.899 124 R CB 0.916 30.557 30.300 -1.098 0.000 1.181 124 R HN 0.464 nan 8.270 nan 0.000 0.444 125 F N 3.128 123.023 119.950 -0.091 0.000 2.382 125 F HA 0.563 5.090 4.527 -0.000 0.000 0.361 125 F C 0.116 175.867 175.800 -0.082 0.000 1.109 125 F CA -0.575 57.373 58.000 -0.088 0.000 1.031 125 F CB 2.153 41.133 39.000 -0.033 0.000 1.234 125 F HN 0.523 nan 8.300 nan 0.000 0.445 126 A N 2.570 125.400 122.820 0.016 0.000 2.343 126 A HA 0.780 5.100 4.320 -0.000 0.000 0.316 126 A C -1.162 176.432 177.584 0.017 0.000 1.104 126 A CA -0.555 51.502 52.037 0.034 0.000 0.768 126 A CB 0.807 19.810 19.000 0.005 0.000 1.213 126 A HN 0.786 nan 8.150 nan 0.000 0.456 127 C N 2.335 121.645 119.300 0.017 0.000 2.408 127 C HA 0.787 5.247 4.460 -0.000 0.000 0.321 127 C C -0.284 174.681 174.990 -0.042 0.000 1.245 127 C CA -0.373 58.633 59.018 -0.020 0.000 1.523 127 C CB -0.109 27.608 27.740 -0.040 0.000 2.178 127 C HN 0.708 nan 8.230 nan 0.000 0.488 128 I N 3.091 123.648 120.570 -0.022 0.000 2.656 128 I HA 0.413 4.583 4.170 -0.000 0.000 0.292 128 I C -0.940 175.169 176.117 -0.012 0.000 1.144 128 I CA -0.411 60.867 61.300 -0.035 0.000 1.038 128 I CB 2.011 40.050 38.000 0.064 0.000 1.244 128 I HN 0.652 nan 8.210 nan 0.000 0.420 129 N N 3.746 122.441 118.700 -0.009 0.000 2.240 129 N HA 0.498 5.238 4.740 -0.000 0.000 0.302 129 N C -1.613 173.946 175.510 0.082 0.000 1.106 129 N CA -0.852 52.215 53.050 0.028 0.000 0.778 129 N CB 1.944 40.436 38.487 0.008 0.000 1.431 129 N HN 0.474 nan 8.380 nan 0.000 0.479 133 I N -2.353 118.101 120.570 -0.194 0.000 2.969 133 I HA 0.657 4.827 4.170 -0.000 0.000 0.307 133 I C -0.737 175.300 176.117 -0.133 0.000 1.149 133 I CA -1.181 60.044 61.300 -0.126 0.000 1.008 133 I CB 2.598 40.530 38.000 -0.113 0.000 1.232 133 I HN 0.054 nan 8.210 nan 0.000 0.435 134 K N 1.973 122.297 120.400 -0.127 0.000 2.118 134 K HA 0.515 4.835 4.320 -0.000 0.000 0.264 134 K C 0.972 177.432 176.600 -0.233 0.000 1.000 134 K CA 0.012 56.221 56.287 -0.130 0.000 0.929 134 K CB 1.674 34.110 32.500 -0.106 0.000 1.021 134 K HN 0.774 nan 8.250 nan 0.000 0.463 135 A N 2.127 124.768 122.820 -0.297 0.000 1.948 135 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 135 A C 1.939 179.266 177.584 -0.429 0.000 1.177 135 A CA 1.599 53.267 52.037 -0.615 0.000 0.636 135 A CB -0.525 18.207 19.000 -0.448 0.000 0.815 135 A HN 0.851 nan 8.150 nan 0.000 0.449 136 Q N -0.119 119.535 119.800 -0.244 0.000 2.364 136 Q HA -0.127 4.213 4.340 -0.000 0.000 0.207 136 Q C 0.863 176.777 176.000 -0.143 0.000 0.970 136 Q CA 1.505 57.208 55.803 -0.167 0.000 0.888 136 Q CB -0.494 28.175 28.738 -0.115 0.000 0.951 136 Q HN 0.807 nan 8.270 nan 0.000 0.469 137 E N 1.022 121.117 120.200 -0.175 0.000 2.489 137 E HA 0.083 4.433 4.350 -0.000 0.000 0.193 137 E C -0.144 176.343 176.600 -0.188 0.000 1.057 137 E CA -0.338 55.976 56.400 -0.144 0.000 0.866 137 E CB 0.246 29.870 29.700 -0.127 0.000 0.916 137 E HN 0.283 nan 8.360 nan 0.000 0.500 138 R N 1.075 121.416 120.500 -0.265 0.000 2.570 138 R HA 0.052 4.392 4.340 -0.000 0.000 0.277 138 R C 0.929 177.082 176.300 -0.244 0.000 1.039 138 R CA 0.537 56.410 56.100 -0.379 0.000 1.065 138 R CB 0.518 30.470 30.300 -0.579 0.000 0.964 138 R HN 0.004 nan 8.270 nan 0.000 0.428 139 K N 1.579 121.744 120.400 -0.392 0.000 2.367 139 K HA 0.141 4.461 4.320 -0.000 0.000 0.195 139 K C -0.433 176.253 176.600 0.144 0.000 1.060 139 K CA 0.221 56.440 56.287 -0.113 0.000 1.022 139 K CB 0.529 32.965 32.500 -0.107 0.000 0.894 139 K HN 0.263 nan 8.250 nan 0.000 0.540 140 F N 1.443 121.227 119.950 -0.277 0.000 2.391 140 F HA 0.267 4.794 4.527 0.000 0.000 0.359 140 F C 0.651 176.022 175.800 -0.716 0.000 1.122 140 F CA -0.932 56.867 58.000 -0.336 0.000 1.120 140 F CB 0.567 39.251 39.000 -0.526 0.000 1.142 140 F HN 0.027 nan 8.300 nan 0.000 0.483 141 H N 2.423 121.582 119.070 0.149 0.000 2.790 141 H HA 0.072 4.628 4.556 -0.000 0.000 0.232 141 H C -0.680 174.736 175.328 0.148 0.000 1.313 141 H CA -0.569 55.511 56.048 0.052 0.000 1.011 141 H CB 0.173 29.994 29.762 0.099 0.000 2.105 141 H HN 0.720 nan 8.280 nan 0.000 0.580 142 W N 0.812 122.239 121.300 0.210 0.000 2.390 142 W HA 0.627 5.287 4.660 0.000 0.000 0.362 142 W C -2.776 173.818 176.519 0.124 0.000 1.206 142 W CA -2.873 54.564 57.345 0.154 0.000 1.355 142 W CB -0.742 28.773 29.460 0.092 0.000 1.278 142 W HN -0.149 nan 8.180 nan 0.000 0.653 143 P HA 0.036 nan 4.420 nan 0.000 0.267 143 P C -0.134 177.321 177.300 0.259 0.000 1.209 143 P CA 0.004 63.242 63.100 0.229 0.000 0.763 143 P CB 0.373 32.194 31.700 0.201 0.000 0.816 144 L N 3.078 124.376 121.223 0.126 0.000 2.678 144 L HA 0.123 4.463 4.340 -0.000 0.000 0.285 144 L C 1.407 178.390 176.870 0.188 0.000 1.233 144 L CA 1.233 56.145 54.840 0.120 0.000 0.920 144 L CB -1.059 41.045 42.059 0.074 0.000 1.176 144 L HN 0.791 nan 8.230 nan 0.000 0.495 145 G N 3.112 112.076 108.800 0.273 0.000 2.250 145 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.252 145 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.252 145 G C -0.845 174.220 174.900 0.275 0.000 1.325 145 G CA -0.673 44.551 45.100 0.207 0.000 1.091 145 G HN 0.673 nan 8.290 nan 0.000 0.476 146 R N 0.912 121.475 120.500 0.105 0.000 2.538 146 R HA 0.294 4.633 4.340 -0.000 0.000 0.282 146 R C 0.885 177.003 176.300 -0.302 0.000 1.009 146 R CA -0.021 56.058 56.100 -0.036 0.000 1.063 146 R CB 0.261 30.531 30.300 -0.050 0.000 0.945 146 R HN 0.629 nan 8.270 nan 0.000 0.414 147 R N 5.839 125.953 120.500 -0.644 0.000 2.401 147 R HA 0.136 4.476 4.340 -0.000 0.000 0.299 147 R C -2.147 173.749 176.300 -0.675 0.000 1.064 147 R CA -1.310 53.958 56.100 -1.387 0.000 1.000 147 R CB 0.542 29.939 30.300 -1.504 0.000 0.973 147 R HN 0.446 nan 8.270 nan 0.000 0.438 148 P HA -0.052 nan 4.420 nan 0.000 0.267 148 P C -0.369 176.843 177.300 -0.145 0.000 1.200 148 P CA 0.006 62.996 63.100 -0.184 0.000 0.772 148 P CB 0.601 32.277 31.700 -0.039 0.000 0.855 149 D N 1.242 121.590 120.400 -0.087 0.000 2.263 149 D HA -0.149 4.490 4.640 -0.000 0.000 0.208 149 D C 1.100 177.383 176.300 -0.028 0.000 0.971 149 D CA 1.141 55.104 54.000 -0.062 0.000 0.867 149 D CB -0.185 40.588 40.800 -0.044 0.000 0.929 149 D HN 0.600 nan 8.370 nan 0.000 0.492 150 D N -0.538 119.858 120.400 -0.006 0.000 2.347 150 D HA -0.138 4.502 4.640 -0.000 0.000 0.213 150 D C 0.876 177.192 176.300 0.026 0.000 0.985 150 D CA 0.172 54.178 54.000 0.010 0.000 0.879 150 D CB -0.226 40.585 40.800 0.018 0.000 0.919 150 D HN 0.182 nan 8.370 nan 0.000 0.526 151 H N 2.121 121.156 119.070 -0.059 0.000 2.683 151 H HA 0.242 4.798 4.556 -0.000 0.000 0.339 151 H C -2.113 173.193 175.328 -0.037 0.000 1.081 151 H CA -1.386 54.640 56.048 -0.036 0.000 1.432 151 H CB 1.067 30.758 29.762 -0.117 0.000 1.462 151 H HN -0.103 nan 8.280 nan 0.000 0.557 152 P HA 0.053 nan 4.420 nan 0.000 0.267 152 P C 0.062 177.491 177.300 0.215 0.000 1.200 152 P CA -0.033 63.119 63.100 0.086 0.000 0.772 152 P CB 0.536 32.243 31.700 0.013 0.000 0.855 153 G N 0.937 109.808 108.800 0.118 0.000 2.588 153 G HA2 0.143 4.103 3.960 -0.000 0.000 0.281 153 G HA3 0.143 4.103 3.960 -0.000 0.000 0.281 153 G C 0.806 175.787 174.900 0.135 0.000 1.236 153 G CA -0.538 44.619 45.100 0.096 0.000 0.969 153 G HN 0.510 nan 8.290 nan 0.000 0.504 154 L N 0.117 121.413 121.223 0.122 0.000 1.990 154 L HA -0.130 4.210 4.340 -0.000 0.000 0.213 154 L C 2.825 179.799 176.870 0.172 0.000 1.072 154 L CA 2.458 57.400 54.840 0.168 0.000 0.755 154 L CB -0.398 41.755 42.059 0.157 0.000 0.889 154 L HN 0.417 nan 8.230 nan 0.000 0.432 155 S N -1.003 114.783 115.700 0.143 0.000 2.607 155 S HA -0.036 4.434 4.470 -0.000 0.000 0.224 155 S C 1.209 175.877 174.600 0.114 0.000 0.969 155 S CA 0.557 58.837 58.200 0.132 0.000 0.927 155 S CB -0.332 62.943 63.200 0.124 0.000 0.772 155 S HN 0.547 nan 8.310 nan 0.000 0.533 156 E N 0.304 120.574 120.200 0.117 0.000 2.501 156 E HA 0.230 4.580 4.350 -0.000 0.000 0.201 156 E C 0.368 177.037 176.600 0.114 0.000 1.016 156 E CA 0.027 56.486 56.400 0.098 0.000 0.920 156 E CB 0.289 30.036 29.700 0.079 0.000 1.023 156 E HN 0.386 nan 8.360 nan 0.000 0.474 157 L N 0.064 121.379 121.223 0.154 0.000 2.910 157 L HA 0.292 4.632 4.340 -0.000 0.000 0.252 157 L C 1.059 178.011 176.870 0.137 0.000 1.195 157 L CA -0.202 54.743 54.840 0.174 0.000 1.003 157 L CB 0.408 42.639 42.059 0.287 0.000 1.328 157 L HN 0.207 nan 8.230 nan 0.000 0.540 158 G N 1.090 109.956 108.800 0.111 0.000 2.296 158 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.282 158 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.282 158 G C 0.594 175.554 174.900 0.099 0.000 1.014 158 G CA 0.275 45.428 45.100 0.089 0.000 0.812 158 G HN 0.301 nan 8.290 nan 0.000 0.508 159 L N 0.000 121.306 121.223 0.138 0.000 2.949 159 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 159 L CA 0.000 54.945 54.840 0.175 0.000 0.813 159 L CB 0.000 42.209 42.059 0.249 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502