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 2vqe_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 L N 1.574 122.787 121.223 -0.017 0.000 2.371 2 L HA 0.406 4.746 4.340 -0.000 0.000 0.272 2 L C 1.431 178.291 176.870 -0.017 0.000 1.124 2 L CA -0.039 54.789 54.840 -0.021 0.000 0.816 2 L CB 1.494 43.535 42.059 -0.030 0.000 1.129 2 L HN 1.042 nan 8.230 nan 0.000 0.448 3 T N -3.193 111.351 114.554 -0.017 0.000 3.035 3 T HA -0.018 4.332 4.350 -0.000 0.000 0.259 3 T C 0.426 175.120 174.700 -0.011 0.000 1.078 3 T CA 0.231 62.323 62.100 -0.013 0.000 1.132 3 T CB 0.150 69.011 68.868 -0.013 0.000 0.900 3 T HN 0.544 nan 8.240 nan 0.000 0.480 4 D N 1.412 121.801 120.400 -0.019 0.000 2.346 4 D HA 0.325 4.965 4.640 -0.000 0.000 0.255 4 D C -2.493 173.787 176.300 -0.035 0.000 1.276 4 D CA -2.074 51.915 54.000 -0.019 0.000 0.941 4 D CB 2.061 42.846 40.800 -0.025 0.000 1.199 4 D HN -0.085 nan 8.370 nan 0.000 0.537 5 P HA -0.019 nan 4.420 nan 0.000 0.220 5 P C 1.469 178.711 177.300 -0.096 0.000 1.148 5 P CA 0.433 63.498 63.100 -0.059 0.000 0.803 5 P CB 0.530 32.203 31.700 -0.045 0.000 0.782 6 I N -0.504 120.005 120.570 -0.102 0.000 2.353 6 I HA -0.121 4.049 4.170 -0.000 0.000 0.248 6 I C 2.261 178.295 176.117 -0.139 0.000 1.119 6 I CA 1.102 62.299 61.300 -0.172 0.000 1.417 6 I CB -1.290 36.585 38.000 -0.208 0.000 1.078 6 I HN -0.135 nan 8.210 nan 0.000 0.421 7 A N -0.257 122.504 122.820 -0.098 0.000 1.968 7 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 7 A C 2.057 179.585 177.584 -0.093 0.000 1.169 7 A CA 1.778 53.760 52.037 -0.092 0.000 0.638 7 A CB -0.739 18.219 19.000 -0.070 0.000 0.812 7 A HN 0.417 nan 8.150 nan 0.000 0.446 8 D N -0.660 119.690 120.400 -0.083 0.000 2.123 8 D HA -0.206 4.434 4.640 -0.000 0.000 0.196 8 D C 1.909 178.156 176.300 -0.088 0.000 0.992 8 D CA 1.794 55.749 54.000 -0.076 0.000 0.833 8 D CB -0.208 40.553 40.800 -0.066 0.000 0.954 8 D HN 0.425 nan 8.370 nan 0.000 0.455 9 M N -0.357 119.177 119.600 -0.109 0.000 2.077 9 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 9 M C 2.087 178.311 176.300 -0.127 0.000 1.070 9 M CA 1.168 56.395 55.300 -0.122 0.000 1.125 9 M CB -0.130 32.376 32.600 -0.157 0.000 1.339 9 M HN 0.106 nan 8.290 nan 0.000 0.409 10 L N -0.498 120.640 121.223 -0.141 0.000 2.137 10 L HA -0.262 4.078 4.340 -0.000 0.000 0.213 10 L C 2.206 178.991 176.870 -0.142 0.000 1.085 10 L CA 1.682 56.433 54.840 -0.149 0.000 0.760 10 L CB -1.160 40.808 42.059 -0.152 0.000 0.893 10 L HN 0.419 nan 8.230 nan 0.000 0.434 11 T N -1.325 113.156 114.554 -0.121 0.000 2.852 11 T HA -0.049 4.301 4.350 -0.000 0.000 0.256 11 T C 1.981 176.623 174.700 -0.097 0.000 1.038 11 T CA 0.481 62.514 62.100 -0.112 0.000 1.141 11 T CB -0.052 68.759 68.868 -0.095 0.000 0.869 11 T HN 0.255 nan 8.240 nan 0.000 0.439 12 R N 0.684 121.135 120.500 -0.083 0.000 2.119 12 R HA -0.092 4.248 4.340 -0.000 0.000 0.246 12 R C 2.329 178.584 176.300 -0.075 0.000 1.146 12 R CA 1.406 57.467 56.100 -0.066 0.000 0.962 12 R CB -0.701 29.568 30.300 -0.053 0.000 0.863 12 R HN 0.425 nan 8.270 nan 0.000 0.442 13 I N -0.085 120.428 120.570 -0.094 0.000 2.202 13 I HA -0.248 3.922 4.170 -0.000 0.000 0.242 13 I C 2.837 178.884 176.117 -0.117 0.000 1.091 13 I CA 1.021 62.259 61.300 -0.103 0.000 1.368 13 I CB -0.334 37.593 38.000 -0.121 0.000 1.058 13 I HN 0.152 nan 8.210 nan 0.000 0.410 14 R N 1.103 121.522 120.500 -0.135 0.000 2.083 14 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 14 R C 2.166 178.390 176.300 -0.126 0.000 1.137 14 R CA 1.881 57.891 56.100 -0.151 0.000 0.951 14 R CB -0.143 30.056 30.300 -0.169 0.000 0.851 14 R HN 0.381 nan 8.270 nan 0.000 0.434 15 N N 0.571 119.210 118.700 -0.103 0.000 2.028 15 N HA -0.152 4.588 4.740 -0.000 0.000 0.194 15 N C 1.736 177.201 175.510 -0.076 0.000 1.050 15 N CA 1.650 54.650 53.050 -0.084 0.000 0.848 15 N CB -0.759 37.689 38.487 -0.065 0.000 1.038 15 N HN 0.288 nan 8.380 nan 0.000 0.423 16 A N 0.709 123.494 122.820 -0.059 0.000 1.915 16 A HA -0.246 4.073 4.320 -0.000 0.000 0.220 16 A C 2.380 179.951 177.584 -0.023 0.000 1.198 16 A CA 3.013 55.032 52.037 -0.030 0.000 0.647 16 A CB -1.494 17.494 19.000 -0.020 0.000 0.825 16 A HN 0.604 nan 8.150 nan 0.000 0.456 17 T N -3.352 111.173 114.554 -0.049 0.000 2.915 17 T HA -0.095 4.255 4.350 -0.000 0.000 0.269 17 T C 1.808 176.349 174.700 -0.266 0.000 1.071 17 T CA 1.424 63.508 62.100 -0.027 0.000 1.132 17 T CB -0.253 68.562 68.868 -0.088 0.000 0.878 17 T HN 0.317 nan 8.240 nan 0.000 0.479 18 R N 1.216 121.572 120.500 -0.240 0.000 2.235 18 R HA 0.159 4.499 4.340 -0.000 0.000 0.213 18 R C 1.914 178.047 176.300 -0.279 0.000 1.059 18 R CA 0.783 56.712 56.100 -0.285 0.000 0.997 18 R CB -0.357 29.854 30.300 -0.148 0.000 0.884 18 R HN 0.621 nan 8.270 nan 0.000 0.462 19 V N -4.389 115.407 119.914 -0.196 0.000 3.070 19 V HA 0.258 4.378 4.120 -0.000 0.000 0.345 19 V C -0.504 175.633 176.094 0.071 0.000 1.403 19 V CA -0.846 61.448 62.300 -0.010 0.000 1.155 19 V CB -0.925 30.904 31.823 0.010 0.000 1.140 19 V HN 0.335 nan 8.190 nan 0.000 0.505 20 Y N -0.953 119.307 120.300 -0.067 0.000 3.396 20 Y HA -0.258 4.292 4.550 -0.000 0.000 0.214 20 Y C 1.260 177.117 175.900 -0.072 0.000 1.203 20 Y CA 0.904 58.850 58.100 -0.256 0.000 1.401 20 Y CB -2.125 36.037 38.460 -0.498 0.000 1.409 20 Y HN 0.431 nan 8.280 nan 0.000 0.594 21 K N 0.695 121.176 120.400 0.135 0.000 2.339 21 K HA -0.026 4.294 4.320 -0.000 0.000 0.260 21 K C 1.460 178.187 176.600 0.211 0.000 0.989 21 K CA 0.794 57.157 56.287 0.128 0.000 0.888 21 K CB 0.429 32.974 32.500 0.076 0.000 0.983 21 K HN 0.386 nan 8.250 nan 0.000 0.515 22 E N 0.120 120.412 120.200 0.153 0.000 2.021 22 E HA -0.027 4.322 4.350 -0.000 0.000 0.189 22 E C -0.099 176.602 176.600 0.168 0.000 0.980 22 E CA 1.237 57.753 56.400 0.192 0.000 0.803 22 E CB 0.166 29.957 29.700 0.152 0.000 0.766 22 E HN 0.580 nan 8.360 nan 0.000 0.449 23 S N -2.336 113.389 115.700 0.043 0.000 2.851 23 S HA 0.686 5.156 4.470 -0.000 0.000 0.313 23 S C -0.536 174.007 174.600 -0.095 0.000 1.163 23 S CA -0.273 57.847 58.200 -0.134 0.000 0.850 23 S CB 1.556 64.503 63.200 -0.422 0.000 1.245 23 S HN 0.121 nan 8.310 nan 0.000 0.558 24 T N 0.354 114.822 114.554 -0.143 0.000 3.159 24 T HA 0.468 4.818 4.350 -0.000 0.000 0.343 24 T C -2.577 172.083 174.700 -0.068 0.000 1.364 24 T CA -0.532 61.522 62.100 -0.077 0.000 1.102 24 T CB 1.273 70.109 68.868 -0.052 0.000 1.263 24 T HN 0.587 nan 8.240 nan 0.000 0.477 25 D N 2.037 122.427 120.400 -0.016 0.000 2.163 25 D HA 0.592 5.232 4.640 -0.000 0.000 0.248 25 D C -0.246 176.162 176.300 0.179 0.000 1.035 25 D CA -0.119 53.928 54.000 0.079 0.000 0.872 25 D CB 1.913 42.734 40.800 0.034 0.000 1.183 25 D HN 0.530 nan 8.370 nan 0.000 0.445 26 V N 0.206 120.241 119.914 0.203 0.000 2.841 26 V HA 0.618 4.738 4.120 -0.000 0.000 0.310 26 V C -2.948 173.049 176.094 -0.163 0.000 1.090 26 V CA -2.524 59.809 62.300 0.055 0.000 0.930 26 V CB 2.477 34.270 31.823 -0.049 0.000 1.014 26 V HN 0.258 nan 8.190 nan 0.000 0.425 27 P HA 0.279 nan 4.420 nan 0.000 0.265 27 P C -0.464 176.599 177.300 -0.395 0.000 1.187 27 P CA 0.535 63.163 63.100 -0.787 0.000 0.766 27 P CB 0.495 31.900 31.700 -0.492 0.000 0.820 28 A N 2.620 125.239 122.820 -0.336 0.000 2.304 28 A HA 0.658 4.978 4.320 -0.000 0.000 0.301 28 A C -0.022 177.500 177.584 -0.103 0.000 1.132 28 A CA 0.014 51.959 52.037 -0.154 0.000 0.819 28 A CB 0.293 19.251 19.000 -0.071 0.000 1.094 28 A HN 0.567 nan 8.150 nan 0.000 0.492 29 S N 1.328 116.989 115.700 -0.065 0.000 2.537 29 S HA 0.454 4.924 4.470 -0.000 0.000 0.271 29 S C 0.444 175.051 174.600 0.013 0.000 1.148 29 S CA -0.808 57.382 58.200 -0.017 0.000 0.868 29 S CB 1.304 64.501 63.200 -0.005 0.000 1.115 29 S HN 0.697 nan 8.310 nan 0.000 0.461 30 R N 0.083 120.614 120.500 0.052 0.000 2.083 30 R HA -0.068 4.272 4.340 -0.000 0.000 0.237 30 R C 1.804 178.179 176.300 0.126 0.000 1.137 30 R CA 1.922 58.067 56.100 0.074 0.000 0.951 30 R CB -0.583 29.762 30.300 0.075 0.000 0.851 30 R HN 0.667 nan 8.270 nan 0.000 0.434 31 F N 2.278 122.207 119.950 -0.034 0.000 2.091 31 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 31 F C 1.877 177.640 175.800 -0.061 0.000 1.103 31 F CA 1.584 59.562 58.000 -0.037 0.000 1.228 31 F CB -0.332 38.650 39.000 -0.030 0.000 0.984 31 F HN -0.128 nan 8.300 nan 0.000 0.477 32 K N -0.041 120.254 120.400 -0.175 0.000 2.032 32 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 32 K C 2.123 178.558 176.600 -0.274 0.000 1.048 32 K CA 1.847 57.947 56.287 -0.310 0.000 0.927 32 K CB -0.429 31.935 32.500 -0.226 0.000 0.712 32 K HN 0.379 nan 8.250 nan 0.000 0.441 33 E N 1.032 121.112 120.200 -0.199 0.000 2.085 33 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 33 E C 1.870 178.347 176.600 -0.205 0.000 0.994 33 E CA 1.376 57.610 56.400 -0.277 0.000 0.801 33 E CB 0.098 29.742 29.700 -0.093 0.000 0.743 33 E HN 0.133 nan 8.360 nan 0.000 0.453 34 E N 0.430 120.597 120.200 -0.055 0.000 2.118 34 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 34 E C 1.860 178.443 176.600 -0.028 0.000 0.992 34 E CA 1.282 57.695 56.400 0.022 0.000 0.804 34 E CB -0.111 29.677 29.700 0.147 0.000 0.741 34 E HN 0.437 nan 8.360 nan 0.000 0.458 35 I N -0.241 120.252 120.570 -0.128 0.000 2.353 35 I HA -0.225 3.945 4.170 -0.000 0.000 0.248 35 I C 2.079 178.118 176.117 -0.129 0.000 1.119 35 I CA 0.586 61.801 61.300 -0.142 0.000 1.417 35 I CB -0.253 37.585 38.000 -0.271 0.000 1.078 35 I HN 0.110 nan 8.210 nan 0.000 0.421 36 L N 0.495 121.579 121.223 -0.232 0.000 2.042 36 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 36 L C 2.804 179.637 176.870 -0.061 0.000 1.076 36 L CA 1.475 56.167 54.840 -0.247 0.000 0.749 36 L CB -0.650 41.005 42.059 -0.673 0.000 0.893 36 L HN 0.170 nan 8.230 nan 0.000 0.432 37 R N -0.140 120.347 120.500 -0.022 0.000 2.113 37 R HA -0.221 4.119 4.340 -0.000 0.000 0.244 37 R C 2.189 178.550 176.300 0.101 0.000 1.142 37 R CA 1.613 57.789 56.100 0.127 0.000 0.953 37 R CB -0.613 29.761 30.300 0.124 0.000 0.860 37 R HN 0.231 nan 8.270 nan 0.000 0.438 38 I N 0.289 120.902 120.570 0.072 0.000 2.226 38 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 38 I C 2.101 178.297 176.117 0.132 0.000 1.100 38 I CA 1.046 62.400 61.300 0.091 0.000 1.374 38 I CB -0.389 37.662 38.000 0.085 0.000 1.057 38 I HN 0.054 nan 8.210 nan 0.000 0.413 39 L N 0.365 121.666 121.223 0.130 0.000 2.012 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 39 L C 2.533 179.524 176.870 0.201 0.000 1.073 39 L CA 2.224 57.192 54.840 0.213 0.000 0.748 39 L CB -1.341 40.779 42.059 0.103 0.000 0.891 39 L HN 0.287 nan 8.230 nan 0.000 0.431 40 A N -0.886 122.025 122.820 0.152 0.000 1.832 40 A HA -0.246 4.074 4.320 -0.000 0.000 0.214 40 A C 2.489 180.117 177.584 0.074 0.000 1.200 40 A CA 1.708 53.827 52.037 0.137 0.000 0.610 40 A CB -0.701 18.413 19.000 0.190 0.000 0.842 40 A HN 0.374 nan 8.150 nan 0.000 0.444 41 R N -0.310 120.233 120.500 0.072 0.000 2.119 41 R HA -0.197 4.143 4.340 -0.000 0.000 0.246 41 R C 1.258 177.547 176.300 -0.018 0.000 1.146 41 R CA 1.901 58.021 56.100 0.033 0.000 0.962 41 R CB -0.233 30.095 30.300 0.046 0.000 0.863 41 R HN 0.485 nan 8.270 nan 0.000 0.442 42 E N -0.744 119.435 120.200 -0.036 0.000 2.502 42 E HA 0.030 4.380 4.350 -0.000 0.000 0.194 42 E C 0.753 177.123 176.600 -0.384 0.000 1.062 42 E CA 0.815 57.106 56.400 -0.182 0.000 0.867 42 E CB 0.335 29.944 29.700 -0.152 0.000 0.888 42 E HN 0.618 nan 8.360 nan 0.000 0.510 43 G N 1.234 109.902 108.800 -0.221 0.000 2.256 43 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.272 43 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.272 43 G C 0.295 175.050 174.900 -0.241 0.000 1.076 43 G CA 0.189 45.170 45.100 -0.197 0.000 0.882 43 G HN 0.235 nan 8.290 nan 0.000 0.497 44 F N -0.251 119.714 119.950 0.025 0.000 2.622 44 F HA 0.404 4.931 4.527 -0.000 0.000 0.288 44 F C 1.797 177.581 175.800 -0.028 0.000 1.120 44 F CA 0.537 58.541 58.000 0.007 0.000 1.423 44 F CB 0.205 39.210 39.000 0.008 0.000 1.127 44 F HN 0.495 nan 8.300 nan 0.000 0.588 45 I N -3.499 117.171 120.570 0.167 0.000 3.206 45 I HA 0.418 4.588 4.170 -0.000 0.000 0.313 45 I C 0.608 176.783 176.117 0.096 0.000 1.103 45 I CA -0.923 60.437 61.300 0.100 0.000 0.985 45 I CB 2.066 40.133 38.000 0.111 0.000 1.240 45 I HN -0.294 nan 8.210 nan 0.000 0.464 46 K N 1.200 121.668 120.400 0.114 0.000 2.418 46 K HA 0.413 4.733 4.320 -0.000 0.000 0.195 46 K C 0.517 177.191 176.600 0.124 0.000 1.035 46 K CA 0.552 56.901 56.287 0.103 0.000 1.003 46 K CB 0.257 32.823 32.500 0.109 0.000 0.793 46 K HN 0.969 nan 8.250 nan 0.000 0.494 47 G N 0.294 109.214 108.800 0.200 0.000 2.347 47 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.341 47 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.341 47 G C -1.762 173.362 174.900 0.374 0.000 1.287 47 G CA -0.717 44.522 45.100 0.231 0.000 0.984 47 G HN 0.168 nan 8.290 nan 0.000 0.526 48 Y N -1.409 119.003 120.300 0.187 0.000 2.689 48 Y HA 0.879 5.429 4.550 -0.000 0.000 0.333 48 Y C -0.673 175.341 175.900 0.190 0.000 1.190 48 Y CA -0.470 57.745 58.100 0.191 0.000 1.063 48 Y CB 1.529 40.033 38.460 0.073 0.000 1.294 48 Y HN 1.150 nan 8.280 nan 0.000 0.466 49 E N 0.189 120.462 120.200 0.121 0.000 2.363 49 E HA 0.458 4.808 4.350 -0.000 0.000 0.281 49 E C -1.843 174.855 176.600 0.163 0.000 0.953 49 E CA -1.276 55.125 56.400 0.001 0.000 0.778 49 E CB 1.731 31.471 29.700 0.066 0.000 1.220 49 E HN 0.722 nan 8.360 nan 0.000 0.431 50 R N 1.023 121.603 120.500 0.133 0.000 2.491 50 R HA 0.465 4.805 4.340 -0.000 0.000 0.283 50 R C 0.121 176.491 176.300 0.116 0.000 1.072 50 R CA -0.155 56.035 56.100 0.150 0.000 1.048 50 R CB 0.838 31.212 30.300 0.124 0.000 0.983 50 R HN 0.509 nan 8.270 nan 0.000 0.450 51 V N -1.797 118.193 119.914 0.127 0.000 3.206 51 V HA 0.458 4.578 4.120 -0.000 0.000 0.305 51 V C -1.327 174.835 176.094 0.113 0.000 1.257 51 V CA -1.195 61.164 62.300 0.100 0.000 1.057 51 V CB 2.719 34.593 31.823 0.084 0.000 1.075 51 V HN 0.512 nan 8.190 nan 0.000 0.443 52 D N 1.254 121.698 120.400 0.074 0.000 2.438 52 D HA 0.526 5.166 4.640 -0.000 0.000 0.257 52 D C -0.348 175.957 176.300 0.009 0.000 1.148 52 D CA -0.046 54.001 54.000 0.078 0.000 0.902 52 D CB 1.504 42.342 40.800 0.064 0.000 1.062 52 D HN 0.578 nan 8.370 nan 0.000 0.518 53 V N 2.724 122.594 119.914 -0.073 0.000 2.479 53 V HA 0.128 4.248 4.120 -0.000 0.000 0.281 53 V C 1.143 177.164 176.094 -0.121 0.000 1.031 53 V CA 0.072 62.230 62.300 -0.236 0.000 1.038 53 V CB 0.702 32.105 31.823 -0.700 0.000 0.981 53 V HN 0.717 nan 8.190 nan 0.000 0.478 54 D N 4.742 125.095 120.400 -0.078 0.000 4.230 54 D HA -0.233 4.407 4.640 -0.000 0.000 0.138 54 D C 1.368 177.672 176.300 0.008 0.000 0.772 54 D CA 2.139 56.121 54.000 -0.029 0.000 1.136 54 D CB -1.456 39.332 40.800 -0.019 0.000 0.547 54 D HN 0.801 nan 8.370 nan 0.000 0.537 55 G N -0.595 108.227 108.800 0.037 0.000 3.342 55 G HA2 0.435 4.395 3.960 -0.000 0.000 0.252 55 G HA3 0.435 4.395 3.960 -0.000 0.000 0.252 55 G C -0.322 174.626 174.900 0.080 0.000 1.011 55 G CA 0.043 45.172 45.100 0.048 0.000 0.869 55 G HN 0.325 nan 8.290 nan 0.000 0.514 56 K N 1.622 122.103 120.400 0.136 0.000 2.203 56 K HA 0.494 4.814 4.320 -0.000 0.000 0.251 56 K C -2.651 174.127 176.600 0.297 0.000 0.944 56 K CA -2.464 53.936 56.287 0.188 0.000 0.829 56 K CB 2.319 34.942 32.500 0.206 0.000 1.125 56 K HN -0.136 nan 8.250 nan 0.000 0.430 57 P HA 0.009 nan 4.420 nan 0.000 0.267 57 P C -1.085 176.285 177.300 0.117 0.000 1.209 57 P CA 0.282 63.476 63.100 0.157 0.000 0.763 57 P CB 0.355 32.089 31.700 0.057 0.000 0.816 58 Y N 2.219 122.530 120.300 0.020 0.000 2.914 58 Y HA 0.587 5.137 4.550 -0.000 0.000 0.315 58 Y C 0.366 176.283 175.900 0.030 0.000 1.345 58 Y CA -0.968 57.138 58.100 0.010 0.000 1.121 58 Y CB 1.155 39.614 38.460 -0.002 0.000 1.363 58 Y HN 0.087 nan 8.280 nan 0.000 0.566 59 L N 2.196 123.541 121.223 0.202 0.000 2.563 59 L HA 0.393 4.733 4.340 -0.000 0.000 0.259 59 L C -0.851 176.080 176.870 0.101 0.000 1.034 59 L CA -0.646 54.288 54.840 0.156 0.000 0.899 59 L CB 1.053 43.157 42.059 0.075 0.000 1.159 59 L HN 0.404 nan 8.230 nan 0.000 0.456 60 R N 1.667 122.201 120.500 0.057 0.000 2.502 60 R HA 0.161 4.501 4.340 -0.000 0.000 0.292 60 R C -0.473 175.715 176.300 -0.187 0.000 0.998 60 R CA -0.045 55.961 56.100 -0.157 0.000 1.056 60 R CB 1.115 31.240 30.300 -0.292 0.000 0.939 60 R HN 0.228 nan 8.270 nan 0.000 0.411 61 V N 6.219 125.991 119.914 -0.237 0.000 2.284 61 V HA 0.123 4.243 4.120 -0.000 0.000 0.274 61 V C -0.589 175.384 176.094 -0.201 0.000 1.023 61 V CA -0.778 61.457 62.300 -0.107 0.000 0.808 61 V CB 0.334 32.126 31.823 -0.053 0.000 1.035 61 V HN 0.538 nan 8.190 nan 0.000 0.445 62 Y N 4.946 125.296 120.300 0.083 0.000 2.697 62 Y HA 0.149 4.699 4.550 -0.000 0.000 0.349 62 Y C 0.658 176.572 175.900 0.023 0.000 1.120 62 Y CA -0.265 57.869 58.100 0.057 0.000 1.468 62 Y CB 0.016 38.508 38.460 0.053 0.000 1.182 62 Y HN 0.346 nan 8.280 nan 0.000 0.525 63 L N 3.717 124.982 121.223 0.070 0.000 2.476 63 L HA 0.334 4.674 4.340 -0.000 0.000 0.255 63 L C 0.133 176.904 176.870 -0.165 0.000 1.218 63 L CA -0.498 54.283 54.840 -0.097 0.000 0.819 63 L CB 0.606 42.563 42.059 -0.170 0.000 1.119 63 L HN 0.605 nan 8.230 nan 0.000 0.485 64 K N 0.088 120.199 120.400 -0.481 0.000 2.523 64 K HA 0.561 4.881 4.320 -0.000 0.000 0.257 64 K C -1.915 174.328 176.600 -0.594 0.000 0.932 64 K CA -0.530 55.558 56.287 -0.331 0.000 0.812 64 K CB 1.913 34.367 32.500 -0.078 0.000 1.326 64 K HN 0.342 nan 8.250 nan 0.000 0.433 65 Y N 0.001 120.365 120.300 0.106 0.000 2.669 65 Y HA 0.535 5.085 4.550 -0.000 0.000 0.335 65 Y C 0.800 176.754 175.900 0.091 0.000 1.116 65 Y CA -0.768 57.399 58.100 0.113 0.000 1.081 65 Y CB 1.234 39.805 38.460 0.185 0.000 1.297 65 Y HN 0.732 nan 8.280 nan 0.000 0.484 66 G N 0.385 109.345 108.800 0.267 0.000 2.494 66 G HA2 0.506 4.466 3.960 -0.000 0.000 0.270 66 G HA3 0.506 4.466 3.960 -0.000 0.000 0.270 66 G C -2.555 172.422 174.900 0.128 0.000 1.423 66 G CA -1.244 43.952 45.100 0.160 0.000 1.055 66 G HN 0.422 nan 8.290 nan 0.000 0.536 67 P HA 0.280 nan 4.420 nan 0.000 0.282 67 P C -0.141 177.168 177.300 0.016 0.000 1.259 67 P CA -0.718 62.409 63.100 0.045 0.000 0.826 67 P CB 1.483 33.206 31.700 0.038 0.000 1.064 68 R N 1.209 121.701 120.500 -0.014 0.000 2.919 68 R HA 0.049 4.389 4.340 -0.000 0.000 0.271 68 R C 0.355 176.640 176.300 -0.024 0.000 0.995 68 R CA 0.584 56.657 56.100 -0.045 0.000 1.158 68 R CB 0.361 30.631 30.300 -0.049 0.000 1.071 68 R HN 0.519 nan 8.270 nan 0.000 0.476 69 R N 0.433 120.914 120.500 -0.032 0.000 2.922 69 R HA 0.281 4.621 4.340 -0.000 0.000 0.256 69 R C -0.798 175.494 176.300 -0.012 0.000 1.138 69 R CA -1.082 55.010 56.100 -0.012 0.000 0.995 69 R CB 1.130 31.428 30.300 -0.002 0.000 1.226 69 R HN 0.541 nan 8.270 nan 0.000 0.481 70 Q N 0.307 120.106 119.800 -0.002 0.000 2.221 70 Q HA 0.398 4.738 4.340 -0.000 0.000 0.242 70 Q C 0.577 176.576 176.000 -0.001 0.000 0.940 70 Q CA 0.180 55.982 55.803 -0.002 0.000 0.896 70 Q CB 1.570 30.311 28.738 0.004 0.000 1.226 70 Q HN 0.836 nan 8.270 nan 0.000 0.463 71 G N 1.953 110.751 108.800 -0.003 0.000 2.645 71 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 71 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 71 G C -2.402 172.495 174.900 -0.006 0.000 1.331 71 G CA -0.925 44.174 45.100 -0.002 0.000 0.890 71 G HN 0.519 nan 8.290 nan 0.000 0.572 72 P HA 0.415 nan 4.420 nan 0.000 0.269 72 P C -0.079 177.217 177.300 -0.008 0.000 1.209 72 P CA 1.145 64.242 63.100 -0.005 0.000 0.776 72 P CB 0.551 32.251 31.700 -0.000 0.000 0.876 73 D N 2.470 122.861 120.400 -0.015 0.000 3.729 73 D HA -0.102 4.538 4.640 -0.000 0.000 0.242 73 D C -1.420 174.859 176.300 -0.034 0.000 1.091 73 D CA 0.080 54.067 54.000 -0.022 0.000 1.096 73 D CB -0.386 40.412 40.800 -0.004 0.000 0.901 73 D HN 0.276 nan 8.370 nan 0.000 0.416 74 P HA -0.092 nan 4.420 nan 0.000 0.237 74 P C 0.410 177.643 177.300 -0.112 0.000 1.178 74 P CA 0.159 63.217 63.100 -0.069 0.000 0.766 74 P CB 0.182 31.838 31.700 -0.072 0.000 0.876 75 R N 2.162 122.569 120.500 -0.154 0.000 2.523 75 R HA 0.047 4.387 4.340 -0.000 0.000 0.281 75 R C -1.738 174.468 176.300 -0.157 0.000 0.969 75 R CA -0.870 55.058 56.100 -0.287 0.000 1.093 75 R CB -0.497 29.633 30.300 -0.282 0.000 0.917 75 R HN 0.273 nan 8.270 nan 0.000 0.408 76 P HA -0.055 nan 4.420 nan 0.000 0.272 76 P C -0.573 176.824 177.300 0.162 0.000 1.230 76 P CA -0.120 62.984 63.100 0.006 0.000 0.788 76 P CB 0.621 32.328 31.700 0.012 0.000 0.949 77 E N 1.206 121.486 120.200 0.133 0.000 2.391 77 E HA 0.021 4.371 4.350 -0.000 0.000 0.255 77 E C -0.293 176.374 176.600 0.112 0.000 1.187 77 E CA -0.436 56.023 56.400 0.098 0.000 0.941 77 E CB 0.417 30.161 29.700 0.073 0.000 1.010 77 E HN 0.307 nan 8.360 nan 0.000 0.458 78 Q N 1.343 121.084 119.800 -0.099 0.000 2.222 78 Q HA 0.168 4.508 4.340 -0.000 0.000 0.252 78 Q C 0.726 176.597 176.000 -0.215 0.000 0.926 78 Q CA -0.389 55.343 55.803 -0.118 0.000 0.899 78 Q CB 2.015 30.628 28.738 -0.210 0.000 1.250 78 Q HN 0.537 nan 8.270 nan 0.000 0.441 79 V N 1.207 121.110 119.914 -0.017 0.000 2.446 79 V HA -0.029 4.091 4.120 -0.000 0.000 0.244 79 V C 1.119 177.410 176.094 0.329 0.000 1.039 79 V CA 1.085 63.483 62.300 0.163 0.000 1.045 79 V CB 0.136 32.034 31.823 0.124 0.000 0.681 79 V HN 0.610 nan 8.190 nan 0.000 0.459 80 I N 0.691 121.332 120.570 0.119 0.000 2.224 80 I HA 0.169 4.339 4.170 -0.000 0.000 0.293 80 I C 1.137 177.251 176.117 -0.004 0.000 1.155 80 I CA -0.156 61.155 61.300 0.019 0.000 1.297 80 I CB 0.359 38.273 38.000 -0.144 0.000 1.487 80 I HN 0.322 nan 8.210 nan 0.000 0.564 81 H N 2.162 121.211 119.070 -0.035 0.000 2.395 81 H HA -0.007 4.549 4.556 -0.000 0.000 0.299 81 H C 0.469 175.606 175.328 -0.319 0.000 1.070 81 H CA 1.060 57.070 56.048 -0.064 0.000 1.356 81 H CB -0.090 29.754 29.762 0.137 0.000 1.401 81 H HN 0.579 nan 8.280 nan 0.000 0.524 82 H N -1.106 117.625 119.070 -0.565 0.000 2.856 82 H HA 0.485 5.041 4.556 -0.000 0.000 0.355 82 H C -1.560 173.345 175.328 -0.704 0.000 1.079 82 H CA -0.942 54.545 56.048 -0.935 0.000 1.240 82 H CB 1.535 29.935 29.762 -2.270 0.000 1.701 82 H HN 0.130 nan 8.280 nan 0.000 0.527 83 I N 5.783 126.036 120.570 -0.529 0.000 2.590 83 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 83 I C -1.878 174.028 176.117 -0.352 0.000 1.154 83 I CA -0.449 60.655 61.300 -0.327 0.000 1.067 83 I CB 0.630 38.445 38.000 -0.308 0.000 1.243 83 I HN 0.612 nan 8.210 nan 0.000 0.451 84 R N 7.296 127.674 120.500 -0.202 0.000 2.628 84 R HA 0.524 4.864 4.340 -0.000 0.000 0.288 84 R C -1.044 175.213 176.300 -0.072 0.000 0.980 84 R CA -0.801 55.201 56.100 -0.162 0.000 0.891 84 R CB 2.311 32.552 30.300 -0.098 0.000 1.188 84 R HN 0.662 nan 8.270 nan 0.000 0.450 85 R N 3.881 124.332 120.500 -0.082 0.000 2.438 85 R HA 0.196 4.536 4.340 -0.000 0.000 0.287 85 R C 0.712 176.992 176.300 -0.033 0.000 1.077 85 R CA 0.184 56.249 56.100 -0.058 0.000 1.034 85 R CB 0.818 31.079 30.300 -0.065 0.000 0.993 85 R HN 0.630 nan 8.270 nan 0.000 0.459 86 I N 0.024 120.580 120.570 -0.023 0.000 3.341 86 I HA -0.030 4.140 4.170 -0.000 0.000 0.243 86 I C 1.011 177.103 176.117 -0.042 0.000 1.094 86 I CA 0.174 61.463 61.300 -0.019 0.000 1.507 86 I CB -0.129 37.869 38.000 -0.004 0.000 1.441 86 I HN 0.430 nan 8.210 nan 0.000 0.465 87 S N 1.267 116.936 115.700 -0.053 0.000 2.585 87 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 87 S C -0.564 173.999 174.600 -0.060 0.000 1.339 87 S CA 0.035 58.181 58.200 -0.091 0.000 1.028 87 S CB 0.176 63.307 63.200 -0.115 0.000 0.906 87 S HN 0.151 nan 8.310 nan 0.000 0.528 88 K N 2.684 123.044 120.400 -0.067 0.000 2.551 88 K HA 0.415 4.735 4.320 -0.000 0.000 0.269 88 K C -3.134 173.445 176.600 -0.035 0.000 0.949 88 K CA -2.071 54.191 56.287 -0.041 0.000 0.849 88 K CB 1.397 33.874 32.500 -0.038 0.000 1.411 88 K HN 0.280 nan 8.250 nan 0.000 0.432 89 P HA 0.000 nan 4.420 nan 0.000 0.266 89 P C 0.617 177.907 177.300 -0.017 0.000 1.195 89 P CA 0.889 63.983 63.100 -0.011 0.000 0.768 89 P CB 0.524 32.222 31.700 -0.004 0.000 0.838 90 G N 1.686 110.478 108.800 -0.014 0.000 2.241 90 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 90 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 90 G C 0.385 175.272 174.900 -0.022 0.000 0.998 90 G CA -0.226 44.865 45.100 -0.015 0.000 0.621 90 G HN 0.664 nan 8.290 nan 0.000 0.519 91 R N 0.517 120.994 120.500 -0.038 0.000 3.118 91 R HA 0.125 4.465 4.340 -0.000 0.000 0.215 91 R C -0.232 176.005 176.300 -0.104 0.000 1.651 91 R CA -0.442 55.625 56.100 -0.056 0.000 1.020 91 R CB 0.091 30.365 30.300 -0.044 0.000 1.526 91 R HN 0.451 nan 8.270 nan 0.000 0.485 92 R N 1.198 121.606 120.500 -0.152 0.000 2.441 92 R HA 0.396 4.736 4.340 -0.000 0.000 0.284 92 R C -0.002 176.016 176.300 -0.471 0.000 1.070 92 R CA -0.582 55.321 56.100 -0.328 0.000 1.047 92 R CB 1.358 31.429 30.300 -0.381 0.000 1.016 92 R HN -0.006 nan 8.270 nan 0.000 0.477 93 V N 4.117 123.716 119.914 -0.526 0.000 2.409 93 V HA 0.355 4.475 4.120 -0.000 0.000 0.291 93 V C -0.849 174.980 176.094 -0.441 0.000 1.020 93 V CA -0.781 61.294 62.300 -0.375 0.000 0.848 93 V CB 0.774 32.500 31.823 -0.161 0.000 0.990 93 V HN 0.605 nan 8.190 nan 0.000 0.430 94 Y N 3.461 123.769 120.300 0.013 0.000 2.429 94 Y HA 0.793 5.343 4.550 -0.000 0.000 0.342 94 Y C 0.107 176.014 175.900 0.011 0.000 1.004 94 Y CA -1.222 56.884 58.100 0.011 0.000 1.075 94 Y CB 2.361 40.825 38.460 0.005 0.000 1.214 94 Y HN 0.543 nan 8.280 nan 0.000 0.455 95 V N -0.730 119.292 119.914 0.179 0.000 2.962 95 V HA 0.986 5.106 4.120 -0.000 0.000 0.313 95 V C -0.108 176.031 176.094 0.076 0.000 1.099 95 V CA -0.953 61.407 62.300 0.101 0.000 0.971 95 V CB 1.466 33.330 31.823 0.069 0.000 1.028 95 V HN 0.890 nan 8.190 nan 0.000 0.430 96 G N 0.142 108.973 108.800 0.052 0.000 2.451 96 G HA2 0.462 4.422 3.960 -0.000 0.000 0.303 96 G HA3 0.462 4.422 3.960 -0.000 0.000 0.303 96 G C 0.636 175.555 174.900 0.031 0.000 1.166 96 G CA -0.006 45.115 45.100 0.035 0.000 0.884 96 G HN 1.133 nan 8.290 nan 0.000 0.514 97 V N 0.803 120.732 119.914 0.024 0.000 2.380 97 V HA -0.185 3.935 4.120 -0.000 0.000 0.251 97 V C 2.720 178.826 176.094 0.020 0.000 1.063 97 V CA 2.263 64.576 62.300 0.022 0.000 1.055 97 V CB -0.365 31.468 31.823 0.017 0.000 0.657 97 V HN 0.779 nan 8.190 nan 0.000 0.455 98 K N -0.640 119.771 120.400 0.017 0.000 2.362 98 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 98 K C 1.543 178.153 176.600 0.016 0.000 1.046 98 K CA 1.256 57.551 56.287 0.014 0.000 0.952 98 K CB -0.049 32.458 32.500 0.012 0.000 0.753 98 K HN 0.622 nan 8.250 nan 0.000 0.466 99 E N 0.441 120.654 120.200 0.022 0.000 2.481 99 E HA 0.130 4.480 4.350 -0.000 0.000 0.198 99 E C -0.085 176.531 176.600 0.027 0.000 1.027 99 E CA -0.233 56.181 56.400 0.024 0.000 0.900 99 E CB 0.401 30.118 29.700 0.030 0.000 0.993 99 E HN 0.195 nan 8.360 nan 0.000 0.482 100 I N 3.310 123.897 120.570 0.028 0.000 2.683 100 I HA 0.028 4.198 4.170 -0.000 0.000 0.286 100 I C -1.921 174.211 176.117 0.024 0.000 1.175 100 I CA -1.629 59.690 61.300 0.031 0.000 1.429 100 I CB 0.022 38.041 38.000 0.033 0.000 1.371 100 I HN -0.166 nan 8.210 nan 0.000 0.569 101 P HA 0.228 nan 4.420 nan 0.000 0.286 101 P C -1.250 176.059 177.300 0.015 0.000 1.293 101 P CA -0.454 62.657 63.100 0.018 0.000 0.770 101 P CB 0.534 32.247 31.700 0.023 0.000 1.206 102 R N -0.842 119.659 120.500 0.002 0.000 2.607 102 R HA 0.384 4.724 4.340 -0.000 0.000 0.278 102 R C -1.352 174.931 176.300 -0.027 0.000 1.637 102 R CA -0.673 55.423 56.100 -0.006 0.000 1.325 102 R CB -1.070 29.221 30.300 -0.016 0.000 1.211 102 R HN -0.016 nan 8.270 nan 0.000 0.565 103 V N 4.276 124.184 119.914 -0.009 0.000 2.475 103 V HA 0.004 4.124 4.120 -0.000 0.000 0.292 103 V C 0.604 176.617 176.094 -0.134 0.000 1.003 103 V CA -0.259 62.019 62.300 -0.037 0.000 1.120 103 V CB -0.473 31.393 31.823 0.071 0.000 0.937 103 V HN 0.721 nan 8.190 nan 0.000 0.476 104 R N 4.655 124.987 120.500 -0.280 0.000 2.837 104 R HA -0.190 4.150 4.340 -0.000 0.000 0.264 104 R C 0.602 176.784 176.300 -0.196 0.000 0.906 104 R CA 0.081 55.969 56.100 -0.353 0.000 0.711 104 R CB -1.174 28.798 30.300 -0.546 0.000 1.701 104 R HN 0.809 nan 8.270 nan 0.000 0.514 105 R N -0.264 120.151 120.500 -0.142 0.000 3.238 105 R HA -0.284 4.056 4.340 -0.000 0.000 0.235 105 R C 1.454 177.713 176.300 -0.069 0.000 0.921 105 R CA 1.640 57.686 56.100 -0.091 0.000 0.625 105 R CB -2.136 28.112 30.300 -0.088 0.000 1.028 105 R HN 1.083 nan 8.270 nan 0.000 0.478 106 G N -1.325 107.442 108.800 -0.056 0.000 2.268 106 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.240 106 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.240 106 G C 0.841 175.733 174.900 -0.014 0.000 1.010 106 G CA 0.188 45.273 45.100 -0.025 0.000 0.618 106 G HN 0.380 nan 8.290 nan 0.000 0.516 107 L N 1.090 122.287 121.223 -0.043 0.000 2.622 107 L HA 0.364 4.704 4.340 -0.000 0.000 0.233 107 L C 1.607 178.511 176.870 0.058 0.000 1.156 107 L CA 0.820 55.649 54.840 -0.019 0.000 0.866 107 L CB -0.620 41.396 42.059 -0.071 0.000 0.980 107 L HN 0.500 nan 8.230 nan 0.000 0.448 108 G N 0.222 109.063 108.800 0.068 0.000 2.818 108 G HA2 0.703 4.663 3.960 -0.000 0.000 0.286 108 G HA3 0.703 4.663 3.960 -0.000 0.000 0.286 108 G C -1.134 173.883 174.900 0.195 0.000 1.364 108 G CA -0.529 44.700 45.100 0.215 0.000 0.938 108 G HN 0.053 nan 8.290 nan 0.000 0.490 109 I N -3.072 117.649 120.570 0.251 0.000 3.042 109 I HA 0.937 5.107 4.170 -0.000 0.000 0.310 109 I C -0.344 175.854 176.117 0.135 0.000 1.117 109 I CA -1.472 59.939 61.300 0.185 0.000 1.003 109 I CB 2.473 40.618 38.000 0.241 0.000 1.228 109 I HN 0.770 nan 8.210 nan 0.000 0.443 110 A N 4.369 127.251 122.820 0.102 0.000 2.371 110 A HA 0.832 5.152 4.320 -0.000 0.000 0.311 110 A C -0.886 176.743 177.584 0.074 0.000 1.068 110 A CA -0.609 51.474 52.037 0.077 0.000 0.744 110 A CB 1.153 20.192 19.000 0.065 0.000 1.239 110 A HN 0.694 nan 8.150 nan 0.000 0.435 111 I N 3.987 124.594 120.570 0.062 0.000 2.359 111 I HA 0.251 4.421 4.170 -0.000 0.000 0.284 111 I C -0.479 175.684 176.117 0.077 0.000 1.018 111 I CA -0.225 61.115 61.300 0.067 0.000 1.173 111 I CB 0.841 38.869 38.000 0.047 0.000 1.326 111 I HN 0.493 nan 8.210 nan 0.000 0.462 112 L N 3.898 125.172 121.223 0.084 0.000 2.431 112 L HA 0.513 4.853 4.340 -0.000 0.000 0.260 112 L C 0.377 177.316 176.870 0.116 0.000 1.098 112 L CA -0.513 54.384 54.840 0.094 0.000 0.800 112 L CB 1.524 43.631 42.059 0.079 0.000 1.210 112 L HN 0.475 nan 8.230 nan 0.000 0.465 113 S N 0.285 116.057 115.700 0.120 0.000 2.659 113 S HA 0.570 5.040 4.470 -0.000 0.000 0.312 113 S C -0.331 174.305 174.600 0.060 0.000 1.114 113 S CA -0.495 57.767 58.200 0.103 0.000 1.063 113 S CB 0.914 64.172 63.200 0.096 0.000 0.996 113 S HN 0.793 nan 8.310 nan 0.000 0.478 114 T N 0.868 115.445 114.554 0.038 0.000 2.905 114 T HA 0.499 4.849 4.350 -0.000 0.000 0.283 114 T C 1.160 175.856 174.700 -0.006 0.000 1.031 114 T CA -0.067 62.045 62.100 0.019 0.000 1.002 114 T CB 0.937 69.820 68.868 0.025 0.000 1.200 114 T HN 0.697 nan 8.240 nan 0.000 0.560 115 S N -1.184 114.508 115.700 -0.014 0.000 2.603 115 S HA 0.174 4.644 4.470 -0.000 0.000 0.220 115 S C 0.888 175.480 174.600 -0.012 0.000 0.967 115 S CA -0.201 57.984 58.200 -0.024 0.000 0.920 115 S CB -0.528 62.654 63.200 -0.030 0.000 0.773 115 S HN 0.697 nan 8.310 nan 0.000 0.529 116 K N 1.460 121.859 120.400 -0.001 0.000 2.593 116 K HA 0.416 4.736 4.320 -0.000 0.000 0.208 116 K C 0.666 177.276 176.600 0.015 0.000 1.051 116 K CA 0.126 56.417 56.287 0.007 0.000 1.111 116 K CB 0.506 33.012 32.500 0.011 0.000 0.849 116 K HN 0.493 nan 8.250 nan 0.000 0.479 117 G N 0.504 109.312 108.800 0.012 0.000 2.795 117 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.664 117 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.664 117 G C -0.446 174.484 174.900 0.049 0.000 1.381 117 G CA -0.974 44.142 45.100 0.026 0.000 0.853 117 G HN -0.011 nan 8.290 nan 0.000 0.545 118 V N 1.200 121.162 119.914 0.080 0.000 2.485 118 V HA 0.484 4.604 4.120 -0.000 0.000 0.287 118 V C 1.060 177.206 176.094 0.087 0.000 1.022 118 V CA 0.619 62.988 62.300 0.115 0.000 1.067 118 V CB 0.036 31.963 31.823 0.173 0.000 0.967 118 V HN 0.703 nan 8.190 nan 0.000 0.479 119 L N 3.758 125.030 121.223 0.081 0.000 2.341 119 L HA 0.720 5.060 4.340 -0.000 0.000 0.254 119 L C 0.294 177.207 176.870 0.072 0.000 1.040 119 L CA -0.873 54.008 54.840 0.068 0.000 0.837 119 L CB 2.375 44.467 42.059 0.055 0.000 1.425 119 L HN 0.619 nan 8.230 nan 0.000 0.414 120 T N -4.076 110.519 114.554 0.068 0.000 2.881 120 T HA 0.125 4.475 4.350 -0.000 0.000 0.278 120 T C 0.713 175.451 174.700 0.062 0.000 0.982 120 T CA -0.328 61.816 62.100 0.074 0.000 0.989 120 T CB 0.939 69.855 68.868 0.080 0.000 1.058 120 T HN 0.770 nan 8.240 nan 0.000 0.529 121 D N -0.020 120.418 120.400 0.063 0.000 2.389 121 D HA -0.146 4.494 4.640 -0.000 0.000 0.221 121 D C 1.486 177.810 176.300 0.041 0.000 0.974 121 D CA 0.744 54.774 54.000 0.051 0.000 0.923 121 D CB 0.027 40.857 40.800 0.049 0.000 0.892 121 D HN 0.587 nan 8.370 nan 0.000 0.518 122 R N 0.381 120.906 120.500 0.041 0.000 2.102 122 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 122 R C 2.274 178.592 176.300 0.031 0.000 1.131 122 R CA 0.251 56.370 56.100 0.032 0.000 1.054 122 R CB -0.105 30.212 30.300 0.029 0.000 0.954 122 R HN 0.203 nan 8.270 nan 0.000 0.465 123 E N 1.590 121.812 120.200 0.035 0.000 2.171 123 E HA -0.216 4.134 4.350 -0.000 0.000 0.197 123 E C 1.917 178.536 176.600 0.032 0.000 0.997 123 E CA 1.467 57.887 56.400 0.033 0.000 0.810 123 E CB -0.127 29.596 29.700 0.040 0.000 0.738 123 E HN 0.325 nan 8.360 nan 0.000 0.467 124 A N 1.513 124.355 122.820 0.036 0.000 1.874 124 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 124 A C 2.146 179.746 177.584 0.027 0.000 1.189 124 A CA 1.078 53.135 52.037 0.034 0.000 0.615 124 A CB -0.356 18.668 19.000 0.041 0.000 0.830 124 A HN 0.041 nan 8.150 nan 0.000 0.443 125 R N -0.219 120.297 120.500 0.026 0.000 2.105 125 R HA -0.155 4.185 4.340 -0.000 0.000 0.239 125 R C 2.273 178.583 176.300 0.017 0.000 1.135 125 R CA 1.873 57.985 56.100 0.021 0.000 0.967 125 R CB -0.190 30.122 30.300 0.020 0.000 0.861 125 R HN 0.580 nan 8.270 nan 0.000 0.442 126 K N 0.531 120.941 120.400 0.018 0.000 1.973 126 K HA -0.089 4.231 4.320 -0.000 0.000 0.210 126 K C 1.763 178.371 176.600 0.014 0.000 1.045 126 K CA 1.271 57.567 56.287 0.015 0.000 0.937 126 K CB -0.127 32.383 32.500 0.016 0.000 0.721 126 K HN 0.171 nan 8.250 nan 0.000 0.438 127 L N 0.896 122.129 121.223 0.016 0.000 2.721 127 L HA 0.008 4.348 4.340 -0.000 0.000 0.241 127 L C 0.881 177.759 176.870 0.012 0.000 1.168 127 L CA 0.572 55.420 54.840 0.014 0.000 0.866 127 L CB -0.905 41.164 42.059 0.016 0.000 0.996 127 L HN 0.621 nan 8.230 nan 0.000 0.451 128 G N 1.225 110.033 108.800 0.013 0.000 2.305 128 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.287 128 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.287 128 G C 0.114 175.021 174.900 0.011 0.000 1.036 128 G CA 0.523 45.630 45.100 0.011 0.000 0.887 128 G HN 0.381 nan 8.290 nan 0.000 0.505 129 V N -3.492 116.431 119.914 0.015 0.000 3.141 129 V HA 1.086 5.206 4.120 -0.000 0.000 0.312 129 V C 0.579 176.686 176.094 0.022 0.000 1.157 129 V CA -0.061 62.248 62.300 0.014 0.000 1.041 129 V CB 1.892 33.722 31.823 0.012 0.000 1.071 129 V HN 1.310 nan 8.190 nan 0.000 0.441 130 G N -1.262 107.552 108.800 0.023 0.000 3.176 130 G HA2 0.988 4.948 3.960 -0.000 0.000 0.272 130 G HA3 0.988 4.948 3.960 -0.000 0.000 0.272 130 G C -0.157 174.770 174.900 0.044 0.000 1.349 130 G CA -0.239 44.883 45.100 0.038 0.000 0.953 130 G HN 1.930 nan 8.290 nan 0.000 0.559 131 G N -1.271 107.574 108.800 0.076 0.000 2.455 131 G HA2 0.348 4.308 3.960 -0.000 0.000 0.223 131 G HA3 0.348 4.308 3.960 -0.000 0.000 0.223 131 G C -1.322 173.713 174.900 0.225 0.000 1.226 131 G CA -0.133 45.029 45.100 0.104 0.000 0.948 131 G HN 0.733 nan 8.290 nan 0.000 0.478 132 E N 0.501 120.860 120.200 0.265 0.000 2.180 132 E HA 0.416 4.766 4.350 -0.000 0.000 0.283 132 E C -0.119 176.555 176.600 0.122 0.000 1.061 132 E CA -0.524 56.040 56.400 0.274 0.000 0.861 132 E CB 0.728 30.596 29.700 0.281 0.000 1.056 132 E HN 0.431 nan 8.360 nan 0.000 0.407 133 L N 7.268 128.527 121.223 0.059 0.000 2.433 133 L HA 0.101 4.441 4.340 -0.000 0.000 0.284 133 L C 0.887 177.775 176.870 0.029 0.000 1.120 133 L CA -0.089 54.777 54.840 0.043 0.000 0.879 133 L CB 0.247 42.320 42.059 0.023 0.000 1.232 133 L HN 0.872 nan 8.230 nan 0.000 0.454 134 I N 3.865 124.471 120.570 0.061 0.000 2.286 134 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 134 I C 0.877 177.000 176.117 0.011 0.000 1.104 134 I CA 0.786 62.120 61.300 0.057 0.000 1.397 134 I CB -0.026 38.032 38.000 0.098 0.000 1.072 134 I HN 0.745 nan 8.210 nan 0.000 0.417 135 C N -0.822 118.484 119.300 0.011 0.000 3.165 135 C HA 0.478 4.938 4.460 -0.000 0.000 0.345 135 C C -1.233 173.768 174.990 0.019 0.000 1.367 135 C CA -1.145 57.872 59.018 -0.002 0.000 1.205 135 C CB 0.983 28.696 27.740 -0.044 0.000 1.447 135 C HN 0.461 nan 8.230 nan 0.000 0.451 136 E N 0.908 121.127 120.200 0.033 0.000 2.256 136 E HA 0.836 5.186 4.350 -0.000 0.000 0.267 136 E C -1.516 175.097 176.600 0.022 0.000 0.892 136 E CA -0.808 55.631 56.400 0.064 0.000 0.775 136 E CB 2.314 32.082 29.700 0.114 0.000 1.207 136 E HN 0.840 nan 8.360 nan 0.000 0.420 137 V N 2.870 122.782 119.914 -0.005 0.000 2.733 137 V HA 0.558 4.678 4.120 -0.000 0.000 0.306 137 V C -0.700 175.359 176.094 -0.060 0.000 1.084 137 V CA -0.677 61.501 62.300 -0.203 0.000 0.905 137 V CB 1.113 32.643 31.823 -0.489 0.000 1.010 137 V HN 0.853 nan 8.190 nan 0.000 0.424 138 W N 0.000 121.199 121.300 -0.168 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.323 57.345 -0.036 0.000 1.226 138 W CB 0.000 29.405 29.460 -0.092 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535