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 2dd5_1_B DATA FIRST_RESID 3 DATA SEQUENCE SSIREEVHRH LGTVALMQPA LHQQTHAPAP TEITHTLFRA YTRVPHDVGG DATA SEQUENCE EADVPIEYHE KEEEIWELNT FATCECLAWR GVWTAEERRR KQNCDVGQTV DATA SEQUENCE YLGMPYYGRW LLTAARILVD KQFVTLTELH NKIVEMRERV ASGQGLGEYL DATA SEQUENCE PP 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.615 174.600 0.024 0.000 1.055 3 S CA 0.000 58.214 58.200 0.023 0.000 1.107 3 S CB 0.000 63.214 63.200 0.023 0.000 0.593 4 S N 3.705 119.414 115.700 0.014 0.000 2.383 4 S HA -0.030 4.440 4.470 0.000 0.000 0.227 4 S C 1.847 176.451 174.600 0.007 0.000 1.026 4 S CA 1.209 59.416 58.200 0.012 0.000 0.981 4 S CB -0.348 62.855 63.200 0.006 0.000 0.818 4 S HN 0.670 nan 8.310 nan 0.000 0.472 5 I N 1.905 122.473 120.570 -0.003 0.000 2.179 5 I HA -0.065 4.105 4.170 0.000 0.000 0.242 5 I C 2.569 178.669 176.117 -0.028 0.000 1.088 5 I CA 1.224 62.512 61.300 -0.019 0.000 1.357 5 I CB -1.315 36.670 38.000 -0.025 0.000 1.051 5 I HN 0.288 nan 8.210 nan 0.000 0.409 6 R N 0.962 121.455 120.500 -0.010 0.000 2.096 6 R HA -0.152 4.188 4.340 0.000 0.000 0.235 6 R C 2.057 178.385 176.300 0.047 0.000 1.127 6 R CA 1.018 57.110 56.100 -0.013 0.000 0.968 6 R CB -0.682 29.660 30.300 0.069 0.000 0.861 6 R HN 0.519 nan 8.270 nan 0.000 0.440 7 E N 0.343 120.591 120.200 0.080 0.000 2.110 7 E HA -0.195 4.155 4.350 0.000 0.000 0.193 7 E C 1.859 178.502 176.600 0.071 0.000 0.988 7 E CA 1.017 57.479 56.400 0.102 0.000 0.804 7 E CB 0.005 29.742 29.700 0.061 0.000 0.745 7 E HN 0.425 nan 8.360 nan 0.000 0.458 8 E N 0.174 120.389 120.200 0.026 0.000 2.152 8 E HA -0.123 4.227 4.350 0.000 0.000 0.192 8 E C 1.995 178.602 176.600 0.013 0.000 0.983 8 E CA 0.470 56.882 56.400 0.020 0.000 0.818 8 E CB 0.312 30.010 29.700 -0.003 0.000 0.758 8 E HN 0.020 nan 8.360 nan 0.000 0.467 9 V N 1.160 121.036 119.914 -0.062 0.000 2.261 9 V HA -0.260 3.860 4.120 0.000 0.000 0.246 9 V C 2.190 178.222 176.094 -0.103 0.000 1.047 9 V CA 1.978 64.198 62.300 -0.132 0.000 1.015 9 V CB -0.609 31.043 31.823 -0.284 0.000 0.642 9 V HN 0.444 nan 8.190 nan 0.000 0.446 10 H N -0.220 118.878 119.070 0.046 0.000 2.423 10 H HA -0.107 4.449 4.556 0.000 0.000 0.297 10 H C 2.449 177.800 175.328 0.038 0.000 1.075 10 H CA 1.826 57.895 56.048 0.036 0.000 1.342 10 H CB -0.153 29.619 29.762 0.015 0.000 1.395 10 H HN 0.338 nan 8.280 nan 0.000 0.530 11 R N 0.121 120.706 120.500 0.142 0.000 2.081 11 R HA -0.163 4.177 4.340 0.000 0.000 0.235 11 R C 2.254 178.603 176.300 0.082 0.000 1.131 11 R CA 1.505 57.660 56.100 0.092 0.000 0.960 11 R CB -0.188 30.156 30.300 0.074 0.000 0.856 11 R HN 0.336 nan 8.270 nan 0.000 0.436 12 H N 0.423 119.496 119.070 0.005 0.000 2.321 12 H HA -0.071 4.485 4.556 0.000 0.000 0.300 12 H C 1.920 177.248 175.328 0.001 0.000 1.087 12 H CA 2.155 58.200 56.048 -0.006 0.000 1.319 12 H CB -0.237 29.511 29.762 -0.024 0.000 1.379 12 H HN 0.162 nan 8.280 nan 0.000 0.501 13 L N -0.606 120.637 121.223 0.032 0.000 2.127 13 L HA -0.105 4.235 4.340 0.000 0.000 0.211 13 L C 2.693 179.537 176.870 -0.043 0.000 1.089 13 L CA 1.109 55.942 54.840 -0.012 0.000 0.757 13 L CB -0.551 41.550 42.059 0.069 0.000 0.899 13 L HN 0.513 nan 8.230 nan 0.000 0.434 14 G N -1.231 107.560 108.800 -0.016 0.000 2.426 14 G HA2 -0.144 3.816 3.960 0.000 0.000 0.214 14 G HA3 -0.144 3.816 3.960 0.000 0.000 0.214 14 G C 1.578 176.447 174.900 -0.051 0.000 1.156 14 G CA 0.840 45.929 45.100 -0.019 0.000 0.802 14 G HN 0.232 nan 8.290 nan 0.000 0.534 15 T N 1.514 116.020 114.554 -0.080 0.000 2.777 15 T HA -0.131 4.219 4.350 0.000 0.000 0.266 15 T C 2.687 177.312 174.700 -0.125 0.000 1.040 15 T CA 1.638 63.684 62.100 -0.090 0.000 1.141 15 T CB -0.406 68.413 68.868 -0.082 0.000 0.868 15 T HN 0.294 nan 8.240 nan 0.000 0.444 16 V N 0.889 120.674 119.914 -0.215 0.000 2.688 16 V HA -0.023 4.097 4.120 0.000 0.000 0.256 16 V C 2.583 178.618 176.094 -0.099 0.000 1.084 16 V CA 1.304 63.492 62.300 -0.186 0.000 1.103 16 V CB -1.611 30.060 31.823 -0.254 0.000 0.688 16 V HN 0.425 nan 8.190 nan 0.000 0.480 17 A N 0.820 123.593 122.820 -0.078 0.000 1.972 17 A HA 0.017 4.337 4.320 0.000 0.000 0.219 17 A C 2.176 179.738 177.584 -0.036 0.000 1.169 17 A CA 1.897 53.907 52.037 -0.045 0.000 0.635 17 A CB -0.600 18.381 19.000 -0.032 0.000 0.810 17 A HN 0.603 nan 8.150 nan 0.000 0.446 18 L N -1.283 119.915 121.223 -0.041 0.000 2.275 18 L HA -0.091 4.249 4.340 0.000 0.000 0.215 18 L C 2.100 178.949 176.870 -0.036 0.000 1.119 18 L CA 0.983 55.803 54.840 -0.034 0.000 0.790 18 L CB -0.391 41.648 42.059 -0.033 0.000 0.919 18 L HN 0.429 nan 8.230 nan 0.000 0.443 19 M N -0.977 118.600 119.600 -0.040 0.000 2.431 19 M HA 0.077 4.557 4.480 0.000 0.000 0.237 19 M C 0.448 176.733 176.300 -0.026 0.000 1.130 19 M CA -0.211 55.069 55.300 -0.034 0.000 1.002 19 M CB 0.064 32.642 32.600 -0.035 0.000 1.524 19 M HN -0.006 nan 8.290 nan 0.000 0.482 20 Q N 3.319 123.105 119.800 -0.023 0.000 2.239 20 Q HA 0.114 4.454 4.340 0.000 0.000 0.286 20 Q C -2.253 173.743 176.000 -0.006 0.000 1.102 20 Q CA -0.743 55.053 55.803 -0.013 0.000 0.936 20 Q CB 0.085 28.817 28.738 -0.009 0.000 1.127 20 Q HN 0.086 nan 8.270 nan 0.000 0.380 21 P HA 0.328 nan 4.420 nan 0.000 0.268 21 P C -1.478 175.831 177.300 0.016 0.000 1.208 21 P CA 0.064 63.167 63.100 0.005 0.000 0.777 21 P CB 1.016 32.719 31.700 0.007 0.000 0.875 22 A N 1.644 124.480 122.820 0.027 0.000 2.601 22 A HA 0.572 4.892 4.320 0.000 0.000 0.291 22 A C -1.698 175.924 177.584 0.063 0.000 1.075 22 A CA -0.684 51.381 52.037 0.046 0.000 0.671 22 A CB 0.780 19.819 19.000 0.065 0.000 1.277 22 A HN 0.408 nan 8.150 nan 0.000 0.417 23 L N 2.060 123.322 121.223 0.066 0.000 2.272 23 L HA 0.354 4.694 4.340 0.000 0.000 0.284 23 L C -0.433 176.494 176.870 0.095 0.000 1.045 23 L CA -0.380 54.500 54.840 0.066 0.000 0.842 23 L CB 0.699 42.780 42.059 0.037 0.000 1.224 23 L HN 0.830 nan 8.230 nan 0.000 0.430 24 H N 3.872 122.949 119.070 0.012 0.000 2.641 24 H HA 0.188 4.744 4.556 0.000 0.000 0.295 24 H C -0.494 174.843 175.328 0.016 0.000 1.070 24 H CA -0.070 55.986 56.048 0.013 0.000 1.257 24 H CB 0.863 30.635 29.762 0.016 0.000 1.393 24 H HN 0.481 nan 8.280 nan 0.000 0.464 25 Q N 5.280 124.934 119.800 -0.243 0.000 2.394 25 Q HA 0.194 4.534 4.340 0.000 0.000 0.259 25 Q C -0.739 175.102 176.000 -0.265 0.000 1.021 25 Q CA -0.846 54.854 55.803 -0.171 0.000 0.805 25 Q CB 0.786 29.463 28.738 -0.101 0.000 1.226 25 Q HN 0.760 nan 8.270 nan 0.000 0.476 26 Q N 1.703 121.396 119.800 -0.178 0.000 2.364 26 Q HA 0.125 4.465 4.340 0.000 0.000 0.267 26 Q C -0.143 175.725 176.000 -0.221 0.000 0.999 26 Q CA 0.389 56.112 55.803 -0.133 0.000 0.886 26 Q CB 0.756 29.526 28.738 0.054 0.000 1.243 26 Q HN 0.582 nan 8.270 nan 0.000 0.415 27 T N -0.501 113.937 114.554 -0.193 0.000 2.771 27 T HA 0.456 4.806 4.350 0.000 0.000 0.281 27 T C -0.692 173.872 174.700 -0.227 0.000 0.982 27 T CA -1.015 60.916 62.100 -0.281 0.000 0.978 27 T CB 0.434 69.235 68.868 -0.112 0.000 0.930 27 T HN 0.676 nan 8.240 nan 0.000 0.447 28 H N 1.591 120.654 119.070 -0.012 0.000 2.348 28 H HA 0.660 5.216 4.556 0.000 0.000 0.232 28 H C 0.535 175.848 175.328 -0.024 0.000 1.419 28 H CA -0.826 55.214 56.048 -0.015 0.000 1.416 28 H CB -0.343 29.417 29.762 -0.004 0.000 1.510 28 H HN 1.084 nan 8.280 nan 0.000 0.507 29 A N 1.985 124.815 122.820 0.016 0.000 2.303 29 A HA -0.153 4.167 4.320 0.000 0.000 0.286 29 A C -1.787 175.805 177.584 0.014 0.000 1.429 29 A CA -0.102 51.932 52.037 -0.006 0.000 0.738 29 A CB -1.731 17.280 19.000 0.018 0.000 1.149 29 A HN 0.684 nan 8.150 nan 0.000 0.364 30 P HA 0.505 nan 4.420 nan 0.000 0.272 30 P C 0.412 177.717 177.300 0.007 0.000 1.230 30 P CA 0.335 63.434 63.100 -0.003 0.000 0.788 30 P CB 0.711 32.392 31.700 -0.032 0.000 0.949 31 A N 2.694 125.528 122.820 0.023 0.000 2.406 31 A HA 0.273 4.593 4.320 0.000 0.000 0.243 31 A C -1.243 176.356 177.584 0.025 0.000 1.082 31 A CA -0.970 51.081 52.037 0.023 0.000 0.786 31 A CB -1.102 17.914 19.000 0.026 0.000 1.029 31 A HN 0.382 nan 8.150 nan 0.000 0.495 32 P HA -0.147 nan 4.420 nan 0.000 0.218 32 P C 1.419 178.743 177.300 0.040 0.000 1.148 32 P CA 2.147 65.269 63.100 0.038 0.000 0.822 32 P CB -0.119 31.599 31.700 0.030 0.000 0.784 33 T N -3.568 111.004 114.554 0.031 0.000 3.098 33 T HA -0.050 4.300 4.350 0.000 0.000 0.266 33 T C 1.245 175.967 174.700 0.036 0.000 1.145 33 T CA 0.871 62.988 62.100 0.029 0.000 1.092 33 T CB -0.468 68.414 68.868 0.022 0.000 0.908 33 T HN 0.071 nan 8.240 nan 0.000 0.526 34 E N 0.402 120.626 120.200 0.040 0.000 2.481 34 E HA 0.236 4.586 4.350 0.000 0.000 0.198 34 E C 0.010 176.650 176.600 0.066 0.000 1.027 34 E CA -0.087 56.339 56.400 0.043 0.000 0.900 34 E CB 0.378 30.097 29.700 0.032 0.000 0.993 34 E HN 0.491 nan 8.360 nan 0.000 0.482 35 I N 2.918 123.538 120.570 0.083 0.000 2.306 35 I HA 0.086 4.256 4.170 0.000 0.000 0.288 35 I C 0.903 177.095 176.117 0.125 0.000 1.036 35 I CA -0.254 61.124 61.300 0.131 0.000 1.221 35 I CB 0.463 38.565 38.000 0.170 0.000 1.385 35 I HN -0.152 nan 8.210 nan 0.000 0.472 36 T N 1.834 116.458 114.554 0.117 0.000 2.788 36 T HA 0.134 4.484 4.350 0.000 0.000 0.280 36 T C 1.410 176.199 174.700 0.149 0.000 0.984 36 T CA -0.147 62.019 62.100 0.111 0.000 0.972 36 T CB 1.242 70.163 68.868 0.087 0.000 1.039 36 T HN 0.610 nan 8.240 nan 0.000 0.530 37 H N 0.322 119.432 119.070 0.068 0.000 2.387 37 H HA -0.099 4.457 4.556 0.000 0.000 0.299 37 H C 1.768 177.173 175.328 0.129 0.000 1.090 37 H CA 2.138 58.237 56.048 0.085 0.000 1.332 37 H CB -0.500 29.278 29.762 0.027 0.000 1.386 37 H HN 0.738 nan 8.280 nan 0.000 0.516 38 T N 1.634 116.223 114.554 0.058 0.000 2.684 38 T HA -0.116 4.234 4.350 0.000 0.000 0.267 38 T C 2.416 177.081 174.700 -0.058 0.000 1.036 38 T CA 1.324 63.421 62.100 -0.005 0.000 1.148 38 T CB -0.244 68.645 68.868 0.036 0.000 0.863 38 T HN 0.249 nan 8.240 nan 0.000 0.436 39 L N -0.365 120.854 121.223 -0.006 0.000 2.093 39 L HA 0.029 4.369 4.340 0.000 0.000 0.208 39 L C 2.247 179.149 176.870 0.053 0.000 1.085 39 L CA 1.053 55.873 54.840 -0.032 0.000 0.755 39 L CB -0.505 41.601 42.059 0.079 0.000 0.904 39 L HN 0.205 nan 8.230 nan 0.000 0.435 40 F N 0.997 120.932 119.950 -0.025 0.000 2.126 40 F HA -0.263 4.264 4.527 0.000 0.000 0.299 40 F C 2.832 178.585 175.800 -0.078 0.000 1.096 40 F CA 1.721 59.715 58.000 -0.010 0.000 1.255 40 F CB -0.144 38.817 39.000 -0.065 0.000 0.997 40 F HN -0.118 nan 8.300 nan 0.000 0.479 41 R N 0.226 120.694 120.500 -0.053 0.000 2.092 41 R HA -0.096 4.244 4.340 0.000 0.000 0.231 41 R C 2.315 178.528 176.300 -0.145 0.000 1.119 41 R CA 1.240 57.269 56.100 -0.117 0.000 0.970 41 R CB -0.570 29.635 30.300 -0.159 0.000 0.864 41 R HN 0.350 nan 8.270 nan 0.000 0.440 42 A N -0.132 122.585 122.820 -0.172 0.000 1.898 42 A HA -0.153 4.167 4.320 0.000 0.000 0.216 42 A C 1.907 179.346 177.584 -0.242 0.000 1.181 42 A CA 1.127 53.029 52.037 -0.224 0.000 0.620 42 A CB -0.775 18.038 19.000 -0.312 0.000 0.819 42 A HN 0.523 nan 8.150 nan 0.000 0.442 43 Y N 0.554 120.750 120.300 -0.173 0.000 2.314 43 Y HA -0.129 4.421 4.550 0.000 0.000 0.293 43 Y C 2.734 178.488 175.900 -0.245 0.000 1.129 43 Y CA 1.412 59.395 58.100 -0.194 0.000 1.201 43 Y CB -0.019 38.315 38.460 -0.210 0.000 0.999 43 Y HN 0.481 nan 8.280 nan 0.000 0.541 44 T N -1.049 113.391 114.554 -0.190 0.000 3.144 44 T HA 0.100 4.450 4.350 0.000 0.000 0.249 44 T C 0.599 175.214 174.700 -0.141 0.000 1.089 44 T CA -0.618 61.343 62.100 -0.232 0.000 0.989 44 T CB -0.456 68.159 68.868 -0.422 0.000 0.992 44 T HN 0.214 nan 8.240 nan 0.000 0.540 45 R N 1.301 121.733 120.500 -0.113 0.000 2.827 45 R HA 0.403 4.743 4.340 0.000 0.000 0.269 45 R C -0.148 176.095 176.300 -0.095 0.000 1.048 45 R CA -0.696 55.353 56.100 -0.084 0.000 1.173 45 R CB 0.013 30.268 30.300 -0.075 0.000 1.070 45 R HN 0.132 nan 8.270 nan 0.000 0.498 46 V N -0.987 118.877 119.914 -0.083 0.000 2.406 46 V HA 0.215 4.335 4.120 0.000 0.000 0.272 46 V C -1.956 174.046 176.094 -0.154 0.000 1.043 46 V CA -2.143 60.064 62.300 -0.155 0.000 0.915 46 V CB 1.105 32.834 31.823 -0.157 0.000 0.988 46 V HN 0.691 nan 8.190 nan 0.000 0.466 47 P HA -0.213 nan 4.420 nan 0.000 0.217 47 P C 1.430 178.435 177.300 -0.492 0.000 1.151 47 P CA 2.386 65.238 63.100 -0.413 0.000 0.849 47 P CB -0.202 31.125 31.700 -0.621 0.000 0.787 48 H N -2.572 116.140 119.070 -0.598 0.000 2.524 48 H HA 0.018 4.574 4.556 0.000 0.000 0.282 48 H C 0.452 175.733 175.328 -0.078 0.000 1.016 48 H CA 0.007 55.861 56.048 -0.324 0.000 1.270 48 H CB -0.411 29.238 29.762 -0.188 0.000 1.394 48 H HN -0.015 nan 8.280 nan 0.000 0.568 49 D N 2.221 122.708 120.400 0.145 0.000 2.508 49 D HA -0.001 4.639 4.640 0.000 0.000 0.224 49 D C 1.233 177.544 176.300 0.017 0.000 1.171 49 D CA -0.153 53.846 54.000 -0.001 0.000 1.006 49 D CB 0.774 41.596 40.800 0.036 0.000 1.073 49 D HN 0.403 nan 8.370 nan 0.000 0.513 50 V N 1.164 121.097 119.914 0.031 0.000 3.643 50 V HA 0.460 4.580 4.120 0.000 0.000 0.280 50 V C 1.158 177.269 176.094 0.028 0.000 1.351 50 V CA 0.094 62.425 62.300 0.051 0.000 1.073 50 V CB -0.237 31.649 31.823 0.105 0.000 0.863 50 V HN 0.343 nan 8.190 nan 0.000 0.436 51 G N 0.646 109.450 108.800 0.006 0.000 2.225 51 G HA2 0.410 4.370 3.960 0.000 0.000 0.245 51 G HA3 0.410 4.370 3.960 0.000 0.000 0.245 51 G C 1.202 176.105 174.900 0.005 0.000 1.249 51 G CA 0.618 45.719 45.100 0.002 0.000 0.919 51 G HN 1.651 nan 8.290 nan 0.000 0.486 52 G N 1.707 110.513 108.800 0.009 0.000 2.213 52 G HA2 -0.237 3.723 3.960 0.000 0.000 0.236 52 G HA3 -0.237 3.723 3.960 0.000 0.000 0.236 52 G C 0.330 175.237 174.900 0.012 0.000 0.991 52 G CA 0.303 45.408 45.100 0.009 0.000 0.629 52 G HN 0.786 nan 8.290 nan 0.000 0.517 53 E N 1.157 121.367 120.200 0.017 0.000 2.384 53 E HA 0.499 4.849 4.350 0.000 0.000 0.266 53 E C 0.894 177.506 176.600 0.021 0.000 1.012 53 E CA 0.132 56.544 56.400 0.019 0.000 0.901 53 E CB 0.902 30.619 29.700 0.028 0.000 0.967 53 E HN 0.697 nan 8.360 nan 0.000 0.435 54 A N 3.687 126.517 122.820 0.016 0.000 2.477 54 A HA 0.134 4.454 4.320 0.000 0.000 0.246 54 A C -0.076 177.519 177.584 0.019 0.000 1.078 54 A CA 0.154 52.200 52.037 0.015 0.000 0.770 54 A CB 0.437 19.444 19.000 0.011 0.000 1.011 54 A HN 0.618 nan 8.150 nan 0.000 0.494 55 D N -0.240 120.171 120.400 0.018 0.000 2.615 55 D HA 0.448 5.088 4.640 0.000 0.000 0.267 55 D C -0.547 175.757 176.300 0.007 0.000 1.236 55 D CA -0.001 54.010 54.000 0.018 0.000 0.839 55 D CB 2.116 42.933 40.800 0.029 0.000 1.380 55 D HN 0.675 nan 8.370 nan 0.000 0.433 56 V N -0.683 119.229 119.914 -0.003 0.000 3.134 56 V HA 0.797 4.917 4.120 0.000 0.000 0.313 56 V C -2.352 173.714 176.094 -0.045 0.000 1.069 56 V CA -1.262 61.027 62.300 -0.019 0.000 1.048 56 V CB 0.532 32.343 31.823 -0.020 0.000 1.119 56 V HN 0.433 nan 8.190 nan 0.000 0.461 57 P HA 0.610 nan 4.420 nan 0.000 0.280 57 P C -0.645 176.552 177.300 -0.172 0.000 1.244 57 P CA -0.204 62.826 63.100 -0.117 0.000 0.784 57 P CB 0.610 32.260 31.700 -0.083 0.000 0.913 58 I N -2.229 118.144 120.570 -0.329 0.000 2.730 58 I HA 0.499 4.669 4.170 0.000 0.000 0.298 58 I C -0.344 175.483 176.117 -0.483 0.000 1.089 58 I CA -1.297 59.807 61.300 -0.327 0.000 1.041 58 I CB 2.703 40.545 38.000 -0.263 0.000 1.235 58 I HN 0.180 nan 8.210 nan 0.000 0.423 59 E N 4.503 124.548 120.200 -0.258 0.000 2.029 59 E HA 0.154 4.504 4.350 0.000 0.000 0.276 59 E C -1.239 175.297 176.600 -0.107 0.000 1.163 59 E CA -0.489 55.802 56.400 -0.181 0.000 0.909 59 E CB 0.266 29.915 29.700 -0.086 0.000 1.046 59 E HN 0.509 nan 8.360 nan 0.000 0.406 60 Y N 4.349 124.639 120.300 -0.016 0.000 2.702 60 Y HA -0.018 4.532 4.550 0.000 0.000 0.336 60 Y C 0.909 176.789 175.900 -0.033 0.000 1.235 60 Y CA 0.223 58.278 58.100 -0.076 0.000 1.492 60 Y CB 0.304 38.703 38.460 -0.101 0.000 1.308 60 Y HN 0.467 nan 8.280 nan 0.000 0.589 61 H N 0.454 119.601 119.070 0.129 0.000 2.894 61 H HA 0.555 5.111 4.556 0.000 0.000 0.368 61 H C -0.936 174.398 175.328 0.010 0.000 1.181 61 H CA -1.147 54.927 56.048 0.044 0.000 1.146 61 H CB 1.578 31.349 29.762 0.015 0.000 1.839 61 H HN 0.489 nan 8.280 nan 0.000 0.557 62 E N 0.980 121.255 120.200 0.125 0.000 2.280 62 E HA 0.318 4.668 4.350 0.000 0.000 0.261 62 E C -0.575 176.110 176.600 0.142 0.000 1.088 62 E CA -0.782 55.641 56.400 0.039 0.000 0.915 62 E CB 2.312 32.018 29.700 0.010 0.000 1.141 62 E HN 0.533 nan 8.360 nan 0.000 0.433 63 K N 1.140 121.572 120.400 0.054 0.000 2.513 63 K HA 0.200 4.520 4.320 0.000 0.000 0.251 63 K C -0.842 175.753 176.600 -0.009 0.000 0.939 63 K CA -0.382 55.941 56.287 0.060 0.000 0.793 63 K CB 1.486 34.032 32.500 0.078 0.000 1.241 63 K HN 0.343 nan 8.250 nan 0.000 0.431 64 E N 1.895 122.089 120.200 -0.011 0.000 2.398 64 E HA -0.053 4.297 4.350 0.000 0.000 0.263 64 E C -0.526 176.037 176.600 -0.061 0.000 1.046 64 E CA 0.097 56.477 56.400 -0.033 0.000 0.908 64 E CB 0.895 30.582 29.700 -0.022 0.000 0.963 64 E HN 0.426 nan 8.360 nan 0.000 0.431 65 E N 2.358 122.507 120.200 -0.086 0.000 2.289 65 E HA -0.003 4.347 4.350 0.000 0.000 0.278 65 E C -0.494 176.010 176.600 -0.160 0.000 1.032 65 E CA -0.420 55.895 56.400 -0.141 0.000 0.854 65 E CB 0.678 30.289 29.700 -0.149 0.000 1.046 65 E HN 0.293 nan 8.360 nan 0.000 0.409 66 E N 4.050 124.086 120.200 -0.273 0.000 2.366 66 E HA 0.046 4.396 4.350 0.000 0.000 0.266 66 E C 1.256 177.716 176.600 -0.232 0.000 1.051 66 E CA -0.069 56.170 56.400 -0.268 0.000 0.884 66 E CB 1.105 30.465 29.700 -0.567 0.000 1.006 66 E HN 0.650 nan 8.360 nan 0.000 0.417 67 I N 1.559 122.127 120.570 -0.003 0.000 2.286 67 I HA -0.251 3.919 4.170 0.000 0.000 0.248 67 I C 2.349 178.579 176.117 0.189 0.000 1.115 67 I CA 1.112 62.471 61.300 0.098 0.000 1.392 67 I CB -0.297 37.829 38.000 0.211 0.000 1.065 67 I HN 0.680 nan 8.210 nan 0.000 0.418 68 W N 1.887 123.312 121.300 0.208 0.000 2.425 68 W HA -0.085 4.575 4.660 0.000 0.000 0.277 68 W C 1.620 178.123 176.519 -0.027 0.000 1.231 68 W CA 0.602 58.033 57.345 0.144 0.000 1.248 68 W CB -0.910 28.507 29.460 -0.071 0.000 1.117 68 W HN 0.197 nan 8.180 nan 0.000 0.568 69 E N 1.084 120.789 120.200 -0.825 0.000 2.072 69 E HA -0.205 4.145 4.350 0.000 0.000 0.191 69 E C 2.244 178.376 176.600 -0.780 0.000 0.985 69 E CA 1.396 57.096 56.400 -1.166 0.000 0.801 69 E CB -0.392 28.532 29.700 -1.293 0.000 0.750 69 E HN 0.131 nan 8.360 nan 0.000 0.452 70 L N 1.634 122.611 121.223 -0.410 0.000 2.056 70 L HA -0.149 4.191 4.340 0.000 0.000 0.207 70 L C 1.453 178.305 176.870 -0.030 0.000 1.078 70 L CA 1.850 56.578 54.840 -0.186 0.000 0.749 70 L CB -0.464 41.536 42.059 -0.098 0.000 0.901 70 L HN 0.028 nan 8.230 nan 0.000 0.433 71 N N -1.673 117.043 118.700 0.026 0.000 2.188 71 N HA -0.167 4.573 4.740 0.000 0.000 0.184 71 N C 1.484 177.072 175.510 0.131 0.000 1.018 71 N CA 1.552 54.669 53.050 0.111 0.000 0.858 71 N CB -0.083 38.526 38.487 0.203 0.000 0.989 71 N HN 0.374 nan 8.380 nan 0.000 0.426 72 T N 0.539 115.166 114.554 0.121 0.000 2.737 72 T HA -0.130 4.220 4.350 0.000 0.000 0.265 72 T C 1.496 176.323 174.700 0.211 0.000 1.038 72 T CA 0.800 63.018 62.100 0.196 0.000 1.144 72 T CB -0.390 68.625 68.868 0.245 0.000 0.866 72 T HN 0.198 nan 8.240 nan 0.000 0.434 73 F N 2.370 122.253 119.950 -0.112 0.000 2.095 73 F HA -0.040 4.487 4.527 0.000 0.000 0.298 73 F C 2.450 178.331 175.800 0.134 0.000 1.104 73 F CA 1.018 59.006 58.000 -0.020 0.000 1.232 73 F CB -0.849 38.031 39.000 -0.199 0.000 0.987 73 F HN 0.141 nan 8.300 nan 0.000 0.475 74 A N -0.706 122.130 122.820 0.027 0.000 1.902 74 A HA -0.185 4.135 4.320 0.000 0.000 0.217 74 A C 2.222 179.825 177.584 0.032 0.000 1.181 74 A CA 2.304 54.331 52.037 -0.017 0.000 0.623 74 A CB -1.458 17.587 19.000 0.075 0.000 0.818 74 A HN 0.450 nan 8.150 nan 0.000 0.443 75 T N -0.874 113.738 114.554 0.096 0.000 2.746 75 T HA -0.178 4.172 4.350 0.000 0.000 0.267 75 T C 1.917 176.722 174.700 0.176 0.000 1.039 75 T CA 1.617 63.789 62.100 0.120 0.000 1.142 75 T CB -0.610 68.341 68.868 0.138 0.000 0.866 75 T HN 0.591 nan 8.240 nan 0.000 0.444 76 C N 1.440 120.903 119.300 0.272 0.000 2.429 76 C HA -0.004 4.456 4.460 0.000 0.000 0.277 76 C C 2.821 178.032 174.990 0.368 0.000 1.262 76 C CA 0.345 59.647 59.018 0.474 0.000 1.733 76 C CB -0.822 27.310 27.740 0.654 0.000 2.010 76 C HN 0.525 nan 8.230 nan 0.000 0.483 77 E N -0.246 120.004 120.200 0.084 0.000 2.152 77 E HA -0.134 4.216 4.350 0.000 0.000 0.192 77 E C 2.158 178.882 176.600 0.208 0.000 0.983 77 E CA 0.997 57.422 56.400 0.041 0.000 0.818 77 E CB -0.445 29.111 29.700 -0.240 0.000 0.758 77 E HN 0.668 nan 8.360 nan 0.000 0.467 78 C N 0.598 120.023 119.300 0.208 0.000 2.440 78 C HA -0.016 4.444 4.460 0.000 0.000 0.278 78 C C 2.793 177.885 174.990 0.170 0.000 1.295 78 C CA 0.198 59.376 59.018 0.266 0.000 1.738 78 C CB -1.033 26.801 27.740 0.157 0.000 1.987 78 C HN 0.355 nan 8.230 nan 0.000 0.492 79 L N 0.840 122.153 121.223 0.150 0.000 2.093 79 L HA -0.132 4.208 4.340 0.000 0.000 0.208 79 L C 2.822 179.820 176.870 0.214 0.000 1.085 79 L CA 1.533 56.388 54.840 0.026 0.000 0.755 79 L CB -0.628 41.317 42.059 -0.189 0.000 0.904 79 L HN 0.342 nan 8.230 nan 0.000 0.435 80 A N -0.606 122.498 122.820 0.473 0.000 1.872 80 A HA -0.243 4.077 4.320 0.000 0.000 0.214 80 A C 2.004 179.788 177.584 0.335 0.000 1.187 80 A CA 1.096 53.411 52.037 0.463 0.000 0.614 80 A CB -0.998 18.182 19.000 0.300 0.000 0.826 80 A HN 0.599 nan 8.150 nan 0.000 0.442 81 W N 1.373 122.727 121.300 0.090 0.000 2.318 81 W HA -0.157 4.503 4.660 0.000 0.000 0.313 81 W C 1.287 177.824 176.519 0.029 0.000 1.221 81 W CA 1.867 59.239 57.345 0.045 0.000 1.266 81 W CB -0.276 29.198 29.460 0.023 0.000 1.150 81 W HN 0.147 nan 8.180 nan 0.000 0.496 82 R N 0.391 120.910 120.500 0.032 0.000 2.363 82 R HA 0.194 4.534 4.340 0.000 0.000 0.236 82 R C 1.538 177.800 176.300 -0.063 0.000 0.966 82 R CA 0.544 56.547 56.100 -0.161 0.000 1.100 82 R CB -1.206 28.914 30.300 -0.301 0.000 1.125 82 R HN 0.335 nan 8.270 nan 0.000 0.514 83 G N 0.139 108.974 108.800 0.057 0.000 2.153 83 G HA2 -0.287 3.673 3.960 0.000 0.000 0.252 83 G HA3 -0.287 3.673 3.960 0.000 0.000 0.252 83 G C 0.875 175.815 174.900 0.065 0.000 0.994 83 G CA 0.464 45.610 45.100 0.078 0.000 0.698 83 G HN 0.271 nan 8.290 nan 0.000 0.521 84 V N -1.203 118.708 119.914 -0.005 0.000 2.548 84 V HA 0.235 4.355 4.120 0.000 0.000 0.249 84 V C 1.179 177.365 176.094 0.153 0.000 1.055 84 V CA 2.361 64.614 62.300 -0.079 0.000 1.065 84 V CB -0.684 30.901 31.823 -0.396 0.000 0.681 84 V HN 1.050 nan 8.190 nan 0.000 0.462 85 W N -1.374 119.958 121.300 0.053 0.000 2.989 85 W HA 0.594 5.254 4.660 0.000 0.000 0.344 85 W C -0.616 175.928 176.519 0.041 0.000 1.233 85 W CA -1.094 56.283 57.345 0.053 0.000 1.187 85 W CB -0.029 29.458 29.460 0.045 0.000 1.443 85 W HN -0.086 nan 8.180 nan 0.000 0.573 86 T N -1.866 112.794 114.554 0.178 0.000 2.952 86 T HA 0.615 4.965 4.350 0.000 0.000 0.286 86 T C 1.009 175.556 174.700 -0.254 0.000 1.024 86 T CA 0.046 62.149 62.100 0.004 0.000 1.029 86 T CB 1.696 70.572 68.868 0.013 0.000 1.094 86 T HN 1.173 nan 8.240 nan 0.000 0.515 87 A N 0.461 123.141 122.820 -0.233 0.000 1.978 87 A HA -0.077 4.243 4.320 0.000 0.000 0.220 87 A C 2.260 179.649 177.584 -0.324 0.000 1.170 87 A CA 1.220 53.053 52.037 -0.340 0.000 0.636 87 A CB -0.864 18.035 19.000 -0.168 0.000 0.810 87 A HN 0.855 nan 8.150 nan 0.000 0.448 88 E N 0.108 120.194 120.200 -0.190 0.000 2.110 88 E HA -0.169 4.181 4.350 0.000 0.000 0.193 88 E C 1.934 178.432 176.600 -0.169 0.000 0.988 88 E CA 1.303 57.617 56.400 -0.144 0.000 0.804 88 E CB -0.316 29.341 29.700 -0.071 0.000 0.745 88 E HN 0.781 nan 8.360 nan 0.000 0.458 89 E N 0.263 120.365 120.200 -0.163 0.000 2.077 89 E HA -0.182 4.168 4.350 0.000 0.000 0.193 89 E C 2.233 178.694 176.600 -0.232 0.000 0.989 89 E CA 0.766 57.105 56.400 -0.102 0.000 0.800 89 E CB -0.103 29.626 29.700 0.049 0.000 0.746 89 E HN 0.088 nan 8.360 nan 0.000 0.452 90 R N 1.244 121.378 120.500 -0.610 0.000 2.070 90 R HA -0.141 4.199 4.340 0.000 0.000 0.233 90 R C 2.293 178.272 176.300 -0.534 0.000 1.137 90 R CA 1.444 56.971 56.100 -0.955 0.000 0.945 90 R CB -0.009 29.326 30.300 -1.609 0.000 0.845 90 R HN 0.040 nan 8.270 nan 0.000 0.430 91 R N 0.009 120.250 120.500 -0.430 0.000 2.083 91 R HA -0.147 4.193 4.340 0.000 0.000 0.237 91 R C 2.554 178.725 176.300 -0.214 0.000 1.137 91 R CA 1.443 57.368 56.100 -0.291 0.000 0.951 91 R CB -0.531 29.665 30.300 -0.174 0.000 0.851 91 R HN 0.226 nan 8.270 nan 0.000 0.434 92 R N 1.966 122.356 120.500 -0.183 0.000 2.083 92 R HA -0.144 4.196 4.340 0.000 0.000 0.237 92 R C 1.694 177.904 176.300 -0.149 0.000 1.137 92 R CA 1.784 57.784 56.100 -0.167 0.000 0.951 92 R CB -0.073 30.160 30.300 -0.112 0.000 0.851 92 R HN 0.212 nan 8.270 nan 0.000 0.434 93 K N 0.101 120.438 120.400 -0.105 0.000 2.062 93 K HA -0.137 4.183 4.320 0.000 0.000 0.205 93 K C 2.245 178.815 176.600 -0.051 0.000 1.051 93 K CA 1.377 57.641 56.287 -0.039 0.000 0.941 93 K CB -0.143 32.397 32.500 0.066 0.000 0.719 93 K HN 0.301 nan 8.250 nan 0.000 0.440 94 Q N 0.707 120.438 119.800 -0.114 0.000 2.096 94 Q HA -0.066 4.274 4.340 0.000 0.000 0.197 94 Q C 1.027 176.989 176.000 -0.062 0.000 0.964 94 Q CA 1.134 56.865 55.803 -0.119 0.000 0.838 94 Q CB 0.301 28.852 28.738 -0.312 0.000 0.906 94 Q HN 0.246 nan 8.270 nan 0.000 0.444 95 N N -1.188 117.451 118.700 -0.102 0.000 2.254 95 N HA 0.086 4.826 4.740 0.000 0.000 0.190 95 N C 0.626 175.944 175.510 -0.320 0.000 1.107 95 N CA 0.294 53.328 53.050 -0.027 0.000 0.869 95 N CB 0.723 39.244 38.487 0.056 0.000 0.983 95 N HN 0.237 nan 8.380 nan 0.000 0.487 96 C N -0.553 118.562 119.300 -0.308 0.000 2.646 96 C HA 0.186 4.646 4.460 0.000 0.000 0.428 96 C C 1.862 176.730 174.990 -0.203 0.000 1.492 96 C CA -0.174 58.621 59.018 -0.372 0.000 2.538 96 C CB -0.149 27.317 27.740 -0.457 0.000 2.609 96 C HN 0.183 nan 8.230 nan 0.000 0.594 97 D N 2.351 122.669 120.400 -0.137 0.000 2.221 97 D HA -0.128 4.512 4.640 0.000 0.000 0.204 97 D C 2.096 178.376 176.300 -0.033 0.000 0.982 97 D CA 1.600 55.556 54.000 -0.073 0.000 0.857 97 D CB -0.389 40.386 40.800 -0.042 0.000 0.934 97 D HN 0.498 nan 8.370 nan 0.000 0.475 98 V N -2.427 117.481 119.914 -0.010 0.000 2.867 98 V HA 0.139 4.259 4.120 0.000 0.000 0.260 98 V C 1.173 177.294 176.094 0.044 0.000 1.099 98 V CA 0.795 63.119 62.300 0.040 0.000 1.122 98 V CB -1.337 30.542 31.823 0.093 0.000 0.708 98 V HN 0.258 nan 8.190 nan 0.000 0.490 99 G N -0.246 108.560 108.800 0.009 0.000 2.705 99 G HA2 -0.233 3.727 3.960 0.000 0.000 0.686 99 G HA3 -0.233 3.727 3.960 0.000 0.000 0.686 99 G C -0.116 174.829 174.900 0.076 0.000 1.285 99 G CA 0.349 45.459 45.100 0.016 0.000 0.800 99 G HN 0.642 nan 8.290 nan 0.000 0.611 100 Q N -0.058 119.779 119.800 0.062 0.000 2.096 100 Q HA -0.134 4.206 4.340 0.000 0.000 0.208 100 Q C 2.773 178.867 176.000 0.156 0.000 0.993 100 Q CA 3.612 59.485 55.803 0.116 0.000 0.862 100 Q CB -0.628 28.157 28.738 0.079 0.000 0.915 100 Q HN 0.875 nan 8.270 nan 0.000 0.416 101 T N -0.554 114.066 114.554 0.112 0.000 2.674 101 T HA -0.120 4.230 4.350 0.000 0.000 0.265 101 T C 1.763 176.527 174.700 0.107 0.000 1.039 101 T CA 1.629 63.788 62.100 0.099 0.000 1.150 101 T CB -0.478 68.435 68.868 0.075 0.000 0.864 101 T HN 0.133 nan 8.240 nan 0.000 0.427 102 V N 0.366 120.347 119.914 0.111 0.000 2.515 102 V HA -0.125 3.995 4.120 0.000 0.000 0.250 102 V C 2.026 178.202 176.094 0.136 0.000 1.058 102 V CA 1.306 63.671 62.300 0.110 0.000 1.064 102 V CB -0.742 31.142 31.823 0.102 0.000 0.675 102 V HN 0.481 nan 8.190 nan 0.000 0.461 103 Y N 0.450 120.779 120.300 0.048 0.000 2.165 103 Y HA -0.212 4.338 4.550 0.000 0.000 0.286 103 Y C 2.000 177.943 175.900 0.073 0.000 1.155 103 Y CA 1.803 59.934 58.100 0.053 0.000 1.164 103 Y CB 0.001 38.484 38.460 0.038 0.000 0.978 103 Y HN 0.185 nan 8.280 nan 0.000 0.513 104 L N -1.833 119.403 121.223 0.021 0.000 2.638 104 L HA 0.228 4.568 4.340 0.000 0.000 0.232 104 L C 2.341 179.214 176.870 0.005 0.000 1.099 104 L CA 0.560 55.374 54.840 -0.043 0.000 0.883 104 L CB -0.186 41.903 42.059 0.050 0.000 1.136 104 L HN 0.228 nan 8.230 nan 0.000 0.492 105 G N -0.381 108.443 108.800 0.039 0.000 2.492 105 G HA2 0.051 4.011 3.960 0.000 0.000 0.214 105 G HA3 0.051 4.011 3.960 0.000 0.000 0.214 105 G C 0.911 175.843 174.900 0.053 0.000 1.147 105 G CA 0.054 45.183 45.100 0.048 0.000 0.809 105 G HN -0.060 nan 8.290 nan 0.000 0.533 106 M N 0.425 120.060 119.600 0.058 0.000 2.494 106 M HA 0.400 4.880 4.480 0.000 0.000 0.300 106 M C -2.456 173.906 176.300 0.104 0.000 1.189 106 M CA -2.265 53.086 55.300 0.086 0.000 0.982 106 M CB 1.005 33.664 32.600 0.099 0.000 1.534 106 M HN -0.204 nan 8.290 nan 0.000 0.488 107 P HA 0.117 nan 4.420 nan 0.000 0.274 107 P C 0.309 177.769 177.300 0.267 0.000 1.231 107 P CA -0.206 63.026 63.100 0.220 0.000 0.790 107 P CB 0.489 32.371 31.700 0.303 0.000 0.951 108 Y N 1.844 122.196 120.300 0.087 0.000 2.002 108 Y HA -0.340 4.210 4.550 0.000 0.000 0.268 108 Y C 1.781 177.817 175.900 0.227 0.000 1.177 108 Y CA 1.807 59.945 58.100 0.064 0.000 1.111 108 Y CB -1.084 37.310 38.460 -0.109 0.000 0.952 108 Y HN 0.374 nan 8.280 nan 0.000 0.491 109 Y N -0.006 120.506 120.300 0.353 0.000 2.571 109 Y HA -0.049 4.501 4.550 0.000 0.000 0.294 109 Y C 2.481 178.693 175.900 0.521 0.000 1.141 109 Y CA 0.187 58.422 58.100 0.225 0.000 1.308 109 Y CB -0.399 38.002 38.460 -0.098 0.000 1.002 109 Y HN 0.337 nan 8.280 nan 0.000 0.551 110 G N 0.056 109.242 108.800 0.644 0.000 2.408 110 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 110 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 110 G C 1.683 176.797 174.900 0.357 0.000 1.150 110 G CA 0.364 45.755 45.100 0.484 0.000 0.776 110 G HN 0.290 nan 8.290 nan 0.000 0.542 111 R N -0.922 119.768 120.500 0.316 0.000 2.092 111 R HA -0.054 4.286 4.340 0.000 0.000 0.231 111 R C 2.349 178.809 176.300 0.268 0.000 1.119 111 R CA 1.111 57.346 56.100 0.225 0.000 0.970 111 R CB -0.303 30.080 30.300 0.138 0.000 0.864 111 R HN 0.454 nan 8.270 nan 0.000 0.440 112 W N 0.854 122.238 121.300 0.141 0.000 2.355 112 W HA -0.163 4.497 4.660 0.000 0.000 0.309 112 W C 2.057 178.748 176.519 0.288 0.000 1.206 112 W CA 0.721 58.192 57.345 0.211 0.000 1.284 112 W CB -0.745 28.912 29.460 0.327 0.000 1.145 112 W HN 0.073 nan 8.180 nan 0.000 0.502 113 L N -0.018 121.545 121.223 0.567 0.000 2.027 113 L HA -0.118 4.222 4.340 0.000 0.000 0.206 113 L C 2.127 179.153 176.870 0.259 0.000 1.074 113 L CA 1.841 56.922 54.840 0.401 0.000 0.745 113 L CB -1.152 41.131 42.059 0.374 0.000 0.898 113 L HN -0.014 nan 8.230 nan 0.000 0.433 114 L N -0.965 120.392 121.223 0.223 0.000 2.079 114 L HA -0.225 4.115 4.340 0.000 0.000 0.210 114 L C 2.247 179.210 176.870 0.155 0.000 1.081 114 L CA 1.828 56.759 54.840 0.151 0.000 0.752 114 L CB -0.916 41.221 42.059 0.130 0.000 0.896 114 L HN 0.307 nan 8.230 nan 0.000 0.433 115 T N -0.581 114.095 114.554 0.203 0.000 2.951 115 T HA -0.034 4.316 4.350 0.000 0.000 0.268 115 T C 1.954 176.820 174.700 0.277 0.000 1.073 115 T CA 0.950 63.191 62.100 0.235 0.000 1.134 115 T CB -0.060 68.945 68.868 0.228 0.000 0.884 115 T HN 0.423 nan 8.240 nan 0.000 0.479 116 A N 1.487 124.470 122.820 0.270 0.000 1.930 116 A HA 0.274 4.594 4.320 0.000 0.000 0.217 116 A C 2.621 180.189 177.584 -0.027 0.000 1.175 116 A CA 1.524 53.615 52.037 0.090 0.000 0.627 116 A CB -0.968 18.147 19.000 0.191 0.000 0.815 116 A HN 0.483 nan 8.150 nan 0.000 0.443 117 A N -0.224 122.626 122.820 0.050 0.000 1.930 117 A HA -0.115 4.205 4.320 0.000 0.000 0.217 117 A C 2.168 179.756 177.584 0.007 0.000 1.175 117 A CA 1.972 54.024 52.037 0.024 0.000 0.627 117 A CB -0.419 18.611 19.000 0.050 0.000 0.815 117 A HN 0.455 nan 8.150 nan 0.000 0.443 118 R N -0.280 120.241 120.500 0.036 0.000 2.073 118 R HA -0.111 4.229 4.340 0.000 0.000 0.234 118 R C 1.806 178.110 176.300 0.006 0.000 1.134 118 R CA 1.818 57.940 56.100 0.037 0.000 0.952 118 R CB -0.777 29.573 30.300 0.082 0.000 0.850 118 R HN 0.440 nan 8.270 nan 0.000 0.433 119 I N 0.366 120.911 120.570 -0.041 0.000 2.286 119 I HA -0.196 3.974 4.170 0.000 0.000 0.248 119 I C 1.654 177.737 176.117 -0.056 0.000 1.115 119 I CA 1.379 62.621 61.300 -0.097 0.000 1.392 119 I CB -0.141 37.585 38.000 -0.456 0.000 1.065 119 I HN 0.244 nan 8.210 nan 0.000 0.418 120 L N -1.059 120.124 121.223 -0.067 0.000 2.042 120 L HA -0.218 4.122 4.340 0.000 0.000 0.210 120 L C 2.455 179.343 176.870 0.029 0.000 1.076 120 L CA 1.147 56.008 54.840 0.036 0.000 0.749 120 L CB -0.847 41.206 42.059 -0.011 0.000 0.893 120 L HN 0.114 nan 8.230 nan 0.000 0.432 121 V N -0.764 119.138 119.914 -0.020 0.000 2.346 121 V HA -0.198 3.922 4.120 0.000 0.000 0.244 121 V C 2.082 178.136 176.094 -0.066 0.000 1.037 121 V CA 1.552 63.823 62.300 -0.048 0.000 1.029 121 V CB -0.450 31.342 31.823 -0.052 0.000 0.663 121 V HN 0.368 nan 8.190 nan 0.000 0.454 122 D N 0.452 120.825 120.400 -0.046 0.000 2.149 122 D HA -0.147 4.493 4.640 0.000 0.000 0.198 122 D C 1.889 178.129 176.300 -0.100 0.000 0.990 122 D CA 1.252 55.222 54.000 -0.050 0.000 0.839 122 D CB -0.114 40.681 40.800 -0.007 0.000 0.948 122 D HN 0.403 nan 8.370 nan 0.000 0.460 123 K N 0.343 120.656 120.400 -0.145 0.000 2.410 123 K HA 0.099 4.419 4.320 0.000 0.000 0.200 123 K C 0.002 176.243 176.600 -0.599 0.000 1.023 123 K CA -0.063 56.023 56.287 -0.335 0.000 1.149 123 K CB 0.408 32.730 32.500 -0.296 0.000 0.859 123 K HN 0.066 nan 8.250 nan 0.000 0.514 124 Q N -1.018 118.576 119.800 -0.342 0.000 2.461 124 Q HA -0.220 4.120 4.340 0.000 0.000 0.273 124 Q C 0.100 175.916 176.000 -0.307 0.000 1.163 124 Q CA 0.400 56.032 55.803 -0.285 0.000 0.929 124 Q CB -1.536 27.056 28.738 -0.243 0.000 1.334 124 Q HN 0.313 nan 8.270 nan 0.000 0.499 125 F N -1.066 118.843 119.950 -0.068 0.000 2.512 125 F HA 0.091 4.618 4.527 0.000 0.000 0.296 125 F C 1.031 176.792 175.800 -0.066 0.000 1.110 125 F CA 0.544 58.502 58.000 -0.070 0.000 1.446 125 F CB 0.757 39.703 39.000 -0.090 0.000 1.092 125 F HN -0.045 nan 8.300 nan 0.000 0.554 126 V N -0.490 119.468 119.914 0.073 0.000 2.888 126 V HA 0.309 4.429 4.120 0.000 0.000 0.309 126 V C -0.068 176.006 176.094 -0.033 0.000 1.114 126 V CA -1.190 61.121 62.300 0.018 0.000 0.940 126 V CB 2.022 33.854 31.823 0.015 0.000 1.021 126 V HN 0.113 nan 8.190 nan 0.000 0.426 127 T N 1.126 115.652 114.554 -0.045 0.000 2.882 127 T HA 0.380 4.730 4.350 0.000 0.000 0.287 127 T C 0.928 175.562 174.700 -0.110 0.000 1.014 127 T CA -0.324 61.733 62.100 -0.072 0.000 1.049 127 T CB 1.146 69.978 68.868 -0.061 0.000 1.001 127 T HN 0.446 nan 8.240 nan 0.000 0.525 128 L N 1.593 122.721 121.223 -0.158 0.000 2.131 128 L HA 0.020 4.360 4.340 0.000 0.000 0.210 128 L C 2.570 179.205 176.870 -0.393 0.000 1.092 128 L CA 1.965 56.624 54.840 -0.302 0.000 0.759 128 L CB -1.388 40.473 42.059 -0.330 0.000 0.903 128 L HN 0.969 nan 8.230 nan 0.000 0.435 129 T N -0.570 113.861 114.554 -0.205 0.000 2.708 129 T HA -0.195 4.155 4.350 0.000 0.000 0.266 129 T C 1.684 176.357 174.700 -0.045 0.000 1.037 129 T CA 1.800 63.842 62.100 -0.096 0.000 1.146 129 T CB -0.206 68.639 68.868 -0.038 0.000 0.865 129 T HN 0.471 nan 8.240 nan 0.000 0.435 130 E N 0.442 120.613 120.200 -0.050 0.000 2.110 130 E HA -0.105 4.245 4.350 0.000 0.000 0.193 130 E C 2.130 178.726 176.600 -0.007 0.000 0.988 130 E CA 0.750 57.138 56.400 -0.018 0.000 0.804 130 E CB -0.222 29.466 29.700 -0.019 0.000 0.745 130 E HN 0.219 nan 8.360 nan 0.000 0.458 131 L N 0.576 121.775 121.223 -0.040 0.000 2.027 131 L HA -0.163 4.177 4.340 0.000 0.000 0.206 131 L C 1.935 178.859 176.870 0.091 0.000 1.074 131 L CA 1.963 56.801 54.840 -0.002 0.000 0.745 131 L CB -0.556 41.479 42.059 -0.041 0.000 0.898 131 L HN 0.166 nan 8.230 nan 0.000 0.433 132 H N -0.869 118.199 119.070 -0.003 0.000 2.319 132 H HA -0.133 4.423 4.556 0.000 0.000 0.299 132 H C 1.837 177.162 175.328 -0.005 0.000 1.092 132 H CA 1.101 57.146 56.048 -0.005 0.000 1.302 132 H CB 0.098 29.858 29.762 -0.005 0.000 1.373 132 H HN 0.413 nan 8.280 nan 0.000 0.497 133 N N 0.818 119.595 118.700 0.128 0.000 2.120 133 N HA -0.136 4.604 4.740 0.000 0.000 0.188 133 N C 1.890 177.427 175.510 0.045 0.000 1.024 133 N CA 0.948 54.037 53.050 0.065 0.000 0.852 133 N CB -0.183 38.329 38.487 0.042 0.000 1.003 133 N HN 0.201 nan 8.380 nan 0.000 0.424 134 K N 1.289 121.716 120.400 0.044 0.000 2.057 134 K HA 0.091 4.411 4.320 0.000 0.000 0.207 134 K C 1.889 178.507 176.600 0.031 0.000 1.049 134 K CA 0.752 57.058 56.287 0.032 0.000 0.931 134 K CB -0.364 32.153 32.500 0.028 0.000 0.714 134 K HN 0.153 nan 8.250 nan 0.000 0.440 135 I N -0.158 120.436 120.570 0.040 0.000 2.226 135 I HA -0.263 3.907 4.170 0.000 0.000 0.245 135 I C 1.948 178.070 176.117 0.009 0.000 1.100 135 I CA 0.872 62.186 61.300 0.022 0.000 1.374 135 I CB -0.194 37.822 38.000 0.027 0.000 1.057 135 I HN -0.058 nan 8.210 nan 0.000 0.413 136 V N 0.739 120.661 119.914 0.013 0.000 2.343 136 V HA -0.287 3.833 4.120 0.000 0.000 0.247 136 V C 2.346 178.443 176.094 0.006 0.000 1.051 136 V CA 1.923 64.225 62.300 0.003 0.000 1.036 136 V CB -0.683 31.144 31.823 0.007 0.000 0.654 136 V HN 0.439 nan 8.190 nan 0.000 0.451 137 E N -0.448 119.759 120.200 0.012 0.000 2.058 137 E HA -0.241 4.109 4.350 0.000 0.000 0.194 137 E C 2.308 178.916 176.600 0.013 0.000 0.997 137 E CA 1.558 57.966 56.400 0.013 0.000 0.801 137 E CB -0.218 29.492 29.700 0.016 0.000 0.746 137 E HN 0.393 nan 8.360 nan 0.000 0.450 138 M N 0.257 119.865 119.600 0.014 0.000 2.159 138 M HA -0.140 4.340 4.480 0.000 0.000 0.263 138 M C 2.081 178.386 176.300 0.008 0.000 1.063 138 M CA 1.528 56.837 55.300 0.016 0.000 1.110 138 M CB -0.870 31.739 32.600 0.014 0.000 1.374 138 M HN 0.050 nan 8.290 nan 0.000 0.411 139 R N 0.129 120.628 120.500 -0.002 0.000 2.092 139 R HA -0.102 4.238 4.340 0.000 0.000 0.231 139 R C 2.096 178.395 176.300 -0.001 0.000 1.119 139 R CA 1.160 57.256 56.100 -0.007 0.000 0.970 139 R CB -0.191 30.100 30.300 -0.015 0.000 0.864 139 R HN 0.542 nan 8.270 nan 0.000 0.440 140 E N 0.139 120.340 120.200 0.002 0.000 2.150 140 E HA -0.168 4.182 4.350 0.000 0.000 0.193 140 E C 2.021 178.625 176.600 0.008 0.000 0.985 140 E CA 0.568 56.970 56.400 0.004 0.000 0.814 140 E CB -0.032 29.670 29.700 0.004 0.000 0.752 140 E HN 0.224 nan 8.360 nan 0.000 0.466 141 R N 0.976 121.483 120.500 0.012 0.000 2.075 141 R HA -0.119 4.221 4.340 0.000 0.000 0.232 141 R C 2.211 178.523 176.300 0.019 0.000 1.126 141 R CA 1.032 57.142 56.100 0.017 0.000 0.963 141 R CB -0.027 30.287 30.300 0.023 0.000 0.858 141 R HN 0.019 nan 8.270 nan 0.000 0.435 142 V N 1.013 120.938 119.914 0.018 0.000 2.307 142 V HA -0.197 3.923 4.120 0.000 0.000 0.245 142 V C 2.507 178.609 176.094 0.012 0.000 1.045 142 V CA 1.869 64.180 62.300 0.019 0.000 1.024 142 V CB -0.810 31.020 31.823 0.012 0.000 0.651 142 V HN 0.518 nan 8.190 nan 0.000 0.449 143 A N 1.175 123.999 122.820 0.007 0.000 1.841 143 A HA -0.237 4.083 4.320 0.000 0.000 0.216 143 A C 2.483 180.071 177.584 0.006 0.000 1.199 143 A CA 2.532 54.572 52.037 0.005 0.000 0.621 143 A CB -1.161 17.839 19.000 0.001 0.000 0.835 143 A HN 0.717 nan 8.150 nan 0.000 0.445 144 S N -0.823 114.881 115.700 0.007 0.000 2.559 144 S HA 0.213 4.683 4.470 0.000 0.000 0.250 144 S C 1.393 175.999 174.600 0.009 0.000 0.977 144 S CA 1.226 59.430 58.200 0.007 0.000 0.958 144 S CB -1.223 61.982 63.200 0.007 0.000 0.751 144 S HN 2.163 nan 8.310 nan 0.000 0.534 145 G N 1.001 109.808 108.800 0.011 0.000 2.246 145 G HA2 -0.317 3.643 3.960 0.000 0.000 0.273 145 G HA3 -0.317 3.643 3.960 0.000 0.000 0.273 145 G C 0.104 175.013 174.900 0.014 0.000 1.055 145 G CA 0.393 45.501 45.100 0.013 0.000 0.851 145 G HN 0.668 nan 8.290 nan 0.000 0.500 146 Q N -0.185 119.624 119.800 0.015 0.000 2.212 146 Q HA 0.459 4.799 4.340 0.000 0.000 0.213 146 Q C 1.420 177.432 176.000 0.019 0.000 0.874 146 Q CA 0.760 56.572 55.803 0.015 0.000 0.965 146 Q CB -0.314 28.433 28.738 0.013 0.000 1.074 146 Q HN 1.911 nan 8.270 nan 0.000 0.473 147 G N 0.774 109.588 108.800 0.024 0.000 2.877 147 G HA2 -0.254 3.706 3.960 0.000 0.000 0.279 147 G HA3 -0.254 3.706 3.960 0.000 0.000 0.279 147 G C -0.874 174.053 174.900 0.045 0.000 1.431 147 G CA -0.255 44.864 45.100 0.031 0.000 0.883 147 G HN 0.360 nan 8.290 nan 0.000 0.547 148 L N 1.275 122.533 121.223 0.059 0.000 2.409 148 L HA 0.600 4.940 4.340 0.000 0.000 0.262 148 L C 1.106 178.021 176.870 0.076 0.000 1.346 148 L CA 1.692 56.591 54.840 0.099 0.000 0.848 148 L CB 0.588 42.739 42.059 0.152 0.000 1.006 148 L HN 2.842 nan 8.230 nan 0.000 0.505 149 G N 1.852 110.651 108.800 -0.002 0.000 2.594 149 G HA2 -0.353 3.607 3.960 0.000 0.000 0.297 149 G HA3 -0.353 3.607 3.960 0.000 0.000 0.297 149 G C 0.524 175.338 174.900 -0.144 0.000 1.273 149 G CA 0.639 45.675 45.100 -0.107 0.000 0.974 149 G HN 0.836 nan 8.290 nan 0.000 0.552 150 E N -0.109 119.913 120.200 -0.297 0.000 2.368 150 E HA 0.338 4.688 4.350 0.000 0.000 0.188 150 E C 1.182 177.698 176.600 -0.140 0.000 1.061 150 E CA 0.159 56.440 56.400 -0.199 0.000 0.933 150 E CB -0.105 29.485 29.700 -0.183 0.000 1.091 150 E HN 0.732 nan 8.360 nan 0.000 0.458 151 Y N 0.443 120.768 120.300 0.040 0.000 2.510 151 Y HA 0.254 4.804 4.550 0.000 0.000 0.273 151 Y C 0.344 176.264 175.900 0.033 0.000 1.119 151 Y CA -0.545 57.584 58.100 0.047 0.000 1.286 151 Y CB 0.904 39.393 38.460 0.048 0.000 1.061 151 Y HN 0.122 nan 8.280 nan 0.000 0.542 152 L N 1.099 122.411 121.223 0.148 0.000 2.847 152 L HA 0.360 4.700 4.340 0.000 0.000 0.261 152 L C -3.034 173.868 176.870 0.054 0.000 0.926 152 L CA -1.884 53.011 54.840 0.093 0.000 1.010 152 L CB 1.515 43.631 42.059 0.094 0.000 1.538 152 L HN -0.308 nan 8.230 nan 0.000 0.465 153 P HA 0.290 nan 4.420 nan 0.000 0.271 153 P C -2.627 174.686 177.300 0.022 0.000 1.218 153 P CA -0.713 62.400 63.100 0.021 0.000 0.780 153 P CB -0.010 31.700 31.700 0.017 0.000 0.901 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.109 63.100 0.015 0.000 0.800 154 P CB 0.000 31.706 31.700 0.011 0.000 0.726