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 2dxb_1_K 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 0.000 174.613 174.600 0.022 0.000 1.055 3 S CA 0.000 58.214 58.200 0.022 0.000 1.107 3 S CB 0.000 63.210 63.200 0.017 0.000 0.593 4 S N 1.244 116.951 115.700 0.012 0.000 2.368 4 S HA 0.070 4.538 4.470 -0.003 0.000 0.225 4 S C 1.775 176.377 174.600 0.002 0.000 1.030 4 S CA 1.539 59.745 58.200 0.009 0.000 0.999 4 S CB -0.588 62.615 63.200 0.004 0.000 0.844 4 S HN 0.564 nan 8.310 nan 0.000 0.459 5 I N 1.005 121.570 120.570 -0.008 0.000 2.252 5 I HA -0.123 4.045 4.170 -0.003 0.000 0.245 5 I C 2.780 178.872 176.117 -0.041 0.000 1.102 5 I CA 0.879 62.163 61.300 -0.026 0.000 1.385 5 I CB -0.314 37.667 38.000 -0.032 0.000 1.064 5 I HN 0.188 nan 8.210 nan 0.000 0.414 6 R N 1.089 121.575 120.500 -0.025 0.000 2.081 6 R HA -0.147 4.191 4.340 -0.003 0.000 0.235 6 R C 1.995 178.298 176.300 0.004 0.000 1.131 6 R CA 1.274 57.349 56.100 -0.041 0.000 0.960 6 R CB -0.767 29.562 30.300 0.047 0.000 0.856 6 R HN 0.514 nan 8.270 nan 0.000 0.436 7 E N 0.379 120.617 120.200 0.063 0.000 2.077 7 E HA -0.209 4.139 4.350 -0.003 0.000 0.193 7 E C 1.904 178.539 176.600 0.059 0.000 0.989 7 E CA 1.032 57.489 56.400 0.094 0.000 0.800 7 E CB -0.056 29.681 29.700 0.061 0.000 0.746 7 E HN 0.449 nan 8.360 nan 0.000 0.452 8 E N 0.542 120.751 120.200 0.015 0.000 2.106 8 E HA -0.148 4.200 4.350 -0.003 0.000 0.192 8 E C 2.079 178.678 176.600 -0.001 0.000 0.984 8 E CA 0.678 57.084 56.400 0.011 0.000 0.806 8 E CB 0.244 29.939 29.700 -0.009 0.000 0.750 8 E HN 0.022 nan 8.360 nan 0.000 0.458 9 V N 1.082 120.946 119.914 -0.084 0.000 2.343 9 V HA -0.246 3.872 4.120 -0.003 0.000 0.247 9 V C 2.163 178.178 176.094 -0.132 0.000 1.051 9 V CA 1.933 64.138 62.300 -0.159 0.000 1.036 9 V CB -0.578 31.061 31.823 -0.307 0.000 0.654 9 V HN 0.435 nan 8.190 nan 0.000 0.451 10 H N -0.194 118.904 119.070 0.046 0.000 2.428 10 H HA 0.020 4.574 4.556 -0.003 0.000 0.296 10 H C 2.525 177.878 175.328 0.042 0.000 1.062 10 H CA 1.102 57.173 56.048 0.038 0.000 1.350 10 H CB -0.066 29.706 29.762 0.018 0.000 1.403 10 H HN 0.365 nan 8.280 nan 0.000 0.533 11 R N -0.130 120.454 120.500 0.139 0.000 2.075 11 R HA -0.123 4.215 4.340 -0.003 0.000 0.232 11 R C 2.287 178.638 176.300 0.084 0.000 1.126 11 R CA 0.809 56.965 56.100 0.092 0.000 0.963 11 R CB -0.324 30.019 30.300 0.072 0.000 0.858 11 R HN 0.467 nan 8.270 nan 0.000 0.435 12 H N 1.179 120.253 119.070 0.005 0.000 2.321 12 H HA -0.086 4.468 4.556 -0.003 0.000 0.300 12 H C 2.067 177.397 175.328 0.003 0.000 1.087 12 H CA 1.541 57.586 56.048 -0.005 0.000 1.319 12 H CB -0.027 29.721 29.762 -0.024 0.000 1.379 12 H HN 0.127 nan 8.280 nan 0.000 0.501 13 L N -0.073 121.199 121.223 0.082 0.000 2.127 13 L HA -0.139 4.199 4.340 -0.003 0.000 0.211 13 L C 2.864 179.722 176.870 -0.020 0.000 1.089 13 L CA 1.110 55.969 54.840 0.033 0.000 0.757 13 L CB -0.535 41.585 42.059 0.101 0.000 0.899 13 L HN 0.362 nan 8.230 nan 0.000 0.434 14 G N -1.353 107.445 108.800 -0.002 0.000 2.426 14 G HA2 -0.135 3.823 3.960 -0.003 0.000 0.214 14 G HA3 -0.135 3.823 3.960 -0.003 0.000 0.214 14 G C 1.570 176.441 174.900 -0.048 0.000 1.156 14 G CA 0.801 45.894 45.100 -0.013 0.000 0.802 14 G HN 0.236 nan 8.290 nan 0.000 0.534 15 T N 1.445 115.951 114.554 -0.079 0.000 2.777 15 T HA -0.123 4.226 4.350 -0.003 0.000 0.266 15 T C 2.687 177.307 174.700 -0.133 0.000 1.040 15 T CA 1.588 63.631 62.100 -0.095 0.000 1.141 15 T CB -0.365 68.449 68.868 -0.090 0.000 0.868 15 T HN 0.295 nan 8.240 nan 0.000 0.444 16 V N 0.837 120.616 119.914 -0.225 0.000 2.720 16 V HA 0.017 4.135 4.120 -0.003 0.000 0.256 16 V C 2.577 178.611 176.094 -0.101 0.000 1.082 16 V CA 1.284 63.468 62.300 -0.192 0.000 1.101 16 V CB -1.556 30.112 31.823 -0.258 0.000 0.693 16 V HN 0.416 nan 8.190 nan 0.000 0.479 17 A N 0.864 123.637 122.820 -0.079 0.000 1.972 17 A HA 0.006 4.324 4.320 -0.003 0.000 0.219 17 A C 2.177 179.739 177.584 -0.037 0.000 1.169 17 A CA 1.943 53.954 52.037 -0.045 0.000 0.635 17 A CB -0.624 18.357 19.000 -0.032 0.000 0.810 17 A HN 0.605 nan 8.150 nan 0.000 0.446 18 L N -1.470 119.728 121.223 -0.043 0.000 2.275 18 L HA -0.083 4.255 4.340 -0.003 0.000 0.215 18 L C 2.234 179.082 176.870 -0.037 0.000 1.119 18 L CA 0.980 55.799 54.840 -0.035 0.000 0.790 18 L CB -0.360 41.678 42.059 -0.035 0.000 0.919 18 L HN 0.404 nan 8.230 nan 0.000 0.443 19 M N -0.978 118.597 119.600 -0.042 0.000 2.428 19 M HA 0.043 4.521 4.480 -0.003 0.000 0.239 19 M C 0.504 176.789 176.300 -0.026 0.000 1.121 19 M CA -0.181 55.097 55.300 -0.036 0.000 1.019 19 M CB 0.188 32.764 32.600 -0.040 0.000 1.485 19 M HN 0.012 nan 8.290 nan 0.000 0.484 20 Q N 3.055 122.842 119.800 -0.023 0.000 2.264 20 Q HA 0.078 4.416 4.340 -0.003 0.000 0.296 20 Q C -2.233 173.764 176.000 -0.005 0.000 1.103 20 Q CA -0.662 55.133 55.803 -0.012 0.000 0.967 20 Q CB 0.067 28.800 28.738 -0.008 0.000 1.090 20 Q HN 0.070 nan 8.270 nan 0.000 0.379 21 P HA 0.345 nan 4.420 nan 0.000 0.267 21 P C -1.488 175.823 177.300 0.018 0.000 1.200 21 P CA 0.024 63.128 63.100 0.007 0.000 0.772 21 P CB 1.087 32.792 31.700 0.007 0.000 0.855 22 A N 1.735 124.573 122.820 0.030 0.000 2.586 22 A HA 0.563 4.881 4.320 -0.003 0.000 0.290 22 A C -1.661 175.963 177.584 0.066 0.000 1.086 22 A CA -0.694 51.373 52.037 0.048 0.000 0.665 22 A CB 0.757 19.797 19.000 0.067 0.000 1.279 22 A HN 0.409 nan 8.150 nan 0.000 0.423 23 L N 2.633 123.895 121.223 0.066 0.000 2.287 23 L HA 0.319 4.657 4.340 -0.003 0.000 0.280 23 L C -0.097 176.830 176.870 0.094 0.000 1.055 23 L CA -0.287 54.593 54.840 0.067 0.000 0.863 23 L CB 0.518 42.599 42.059 0.038 0.000 1.245 23 L HN 0.780 nan 8.230 nan 0.000 0.432 24 H N 5.111 124.190 119.070 0.014 0.000 2.741 24 H HA 0.154 4.708 4.556 -0.003 0.000 0.282 24 H C -0.822 174.519 175.328 0.022 0.000 1.122 24 H CA -0.245 55.812 56.048 0.015 0.000 1.293 24 H CB 1.075 30.846 29.762 0.015 0.000 1.415 24 H HN 0.578 nan 8.280 nan 0.000 0.472 25 Q N 5.603 125.274 119.800 -0.215 0.000 2.398 25 Q HA 0.166 4.504 4.340 -0.003 0.000 0.251 25 Q C -0.591 175.270 176.000 -0.231 0.000 0.999 25 Q CA -0.755 54.965 55.803 -0.138 0.000 0.874 25 Q CB 0.855 29.553 28.738 -0.067 0.000 1.215 25 Q HN 0.698 nan 8.270 nan 0.000 0.470 26 Q N 1.672 121.386 119.800 -0.143 0.000 2.373 26 Q HA 0.151 4.489 4.340 -0.003 0.000 0.255 26 Q C -0.249 175.626 176.000 -0.208 0.000 0.980 26 Q CA 0.286 55.984 55.803 -0.176 0.000 0.882 26 Q CB 0.891 29.620 28.738 -0.015 0.000 1.249 26 Q HN 0.590 nan 8.270 nan 0.000 0.438 27 T N -0.949 113.403 114.554 -0.336 0.000 2.770 27 T HA 0.335 4.683 4.350 -0.003 0.000 0.283 27 T C -0.408 174.024 174.700 -0.448 0.000 0.988 27 T CA -0.848 61.100 62.100 -0.252 0.000 0.957 27 T CB 0.722 69.529 68.868 -0.102 0.000 0.930 27 T HN 0.506 nan 8.240 nan 0.000 0.443 28 H N 2.625 121.690 119.070 -0.009 0.000 2.336 28 H HA 0.514 5.068 4.556 -0.003 0.000 0.230 28 H C 0.824 176.138 175.328 -0.022 0.000 1.426 28 H CA -0.163 55.878 56.048 -0.012 0.000 1.359 28 H CB 0.334 30.096 29.762 -0.001 0.000 1.555 28 H HN 1.171 nan 8.280 nan 0.000 0.512 29 A N 2.739 125.567 122.820 0.014 0.000 2.303 29 A HA -0.152 4.166 4.320 -0.003 0.000 0.286 29 A C -1.791 175.795 177.584 0.004 0.000 1.429 29 A CA -0.313 51.717 52.037 -0.013 0.000 0.738 29 A CB -1.523 17.481 19.000 0.006 0.000 1.149 29 A HN 0.453 nan 8.150 nan 0.000 0.364 30 P HA 0.499 nan 4.420 nan 0.000 0.272 30 P C 0.422 177.727 177.300 0.009 0.000 1.230 30 P CA 0.340 63.448 63.100 0.014 0.000 0.788 30 P CB 0.709 32.420 31.700 0.017 0.000 0.949 31 A N 3.002 125.833 122.820 0.019 0.000 2.406 31 A HA 0.247 4.565 4.320 -0.003 0.000 0.243 31 A C -1.235 176.363 177.584 0.024 0.000 1.082 31 A CA -0.906 51.142 52.037 0.018 0.000 0.786 31 A CB -1.113 17.899 19.000 0.019 0.000 1.029 31 A HN 0.390 nan 8.150 nan 0.000 0.495 32 P HA -0.134 nan 4.420 nan 0.000 0.219 32 P C 1.390 178.714 177.300 0.040 0.000 1.146 32 P CA 2.026 65.148 63.100 0.037 0.000 0.808 32 P CB -0.122 31.595 31.700 0.030 0.000 0.779 33 T N -3.707 110.865 114.554 0.031 0.000 3.098 33 T HA -0.041 4.307 4.350 -0.003 0.000 0.266 33 T C 1.203 175.927 174.700 0.039 0.000 1.145 33 T CA 0.846 62.964 62.100 0.030 0.000 1.092 33 T CB -0.472 68.409 68.868 0.022 0.000 0.908 33 T HN 0.054 nan 8.240 nan 0.000 0.526 34 E N 0.451 120.679 120.200 0.046 0.000 2.481 34 E HA 0.250 4.599 4.350 -0.003 0.000 0.198 34 E C 0.075 176.722 176.600 0.079 0.000 1.027 34 E CA -0.108 56.325 56.400 0.054 0.000 0.900 34 E CB 0.375 30.104 29.700 0.048 0.000 0.993 34 E HN 0.493 nan 8.360 nan 0.000 0.482 35 I N 2.920 123.545 120.570 0.092 0.000 2.307 35 I HA 0.097 4.266 4.170 -0.003 0.000 0.289 35 I C 0.864 177.061 176.117 0.133 0.000 1.021 35 I CA -0.296 61.089 61.300 0.141 0.000 1.224 35 I CB 0.430 38.538 38.000 0.179 0.000 1.376 35 I HN -0.156 nan 8.210 nan 0.000 0.470 36 T N 1.389 116.020 114.554 0.128 0.000 2.816 36 T HA 0.148 4.496 4.350 -0.003 0.000 0.282 36 T C 1.308 176.103 174.700 0.159 0.000 0.993 36 T CA -0.101 62.070 62.100 0.118 0.000 0.994 36 T CB 1.163 70.086 68.868 0.092 0.000 1.025 36 T HN 0.633 nan 8.240 nan 0.000 0.529 37 H N 0.483 119.596 119.070 0.072 0.000 2.352 37 H HA -0.055 4.499 4.556 -0.003 0.000 0.299 37 H C 1.986 177.397 175.328 0.138 0.000 1.097 37 H CA 2.622 58.722 56.048 0.087 0.000 1.311 37 H CB -0.862 28.918 29.762 0.029 0.000 1.377 37 H HN 0.701 nan 8.280 nan 0.000 0.504 38 T N 0.955 115.499 114.554 -0.017 0.000 2.684 38 T HA -0.153 4.195 4.350 -0.003 0.000 0.267 38 T C 2.251 176.901 174.700 -0.084 0.000 1.036 38 T CA 1.610 63.664 62.100 -0.076 0.000 1.148 38 T CB -0.368 68.502 68.868 0.003 0.000 0.863 38 T HN 0.254 nan 8.240 nan 0.000 0.436 39 L N -0.353 120.867 121.223 -0.006 0.000 2.056 39 L HA -0.006 4.332 4.340 -0.003 0.000 0.207 39 L C 2.275 179.198 176.870 0.088 0.000 1.078 39 L CA 1.212 56.049 54.840 -0.005 0.000 0.749 39 L CB -0.522 41.606 42.059 0.116 0.000 0.901 39 L HN 0.210 nan 8.230 nan 0.000 0.433 40 F N 0.814 120.771 119.950 0.011 0.000 2.095 40 F HA -0.270 4.255 4.527 -0.003 0.000 0.298 40 F C 2.840 178.617 175.800 -0.038 0.000 1.104 40 F CA 1.685 59.706 58.000 0.034 0.000 1.232 40 F CB -0.187 38.814 39.000 0.003 0.000 0.987 40 F HN -0.116 nan 8.300 nan 0.000 0.475 41 R N 0.189 120.683 120.500 -0.010 0.000 2.092 41 R HA -0.112 4.226 4.340 -0.003 0.000 0.231 41 R C 2.309 178.524 176.300 -0.141 0.000 1.119 41 R CA 1.134 57.176 56.100 -0.098 0.000 0.970 41 R CB -0.544 29.647 30.300 -0.182 0.000 0.864 41 R HN 0.394 nan 8.270 nan 0.000 0.440 42 A N -0.041 122.677 122.820 -0.170 0.000 1.898 42 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 42 A C 1.784 179.222 177.584 -0.243 0.000 1.181 42 A CA 1.056 52.957 52.037 -0.226 0.000 0.620 42 A CB -0.656 18.153 19.000 -0.320 0.000 0.819 42 A HN 0.413 nan 8.150 nan 0.000 0.442 43 Y N 0.922 121.118 120.300 -0.174 0.000 2.263 43 Y HA -0.097 4.451 4.550 -0.003 0.000 0.292 43 Y C 2.792 178.544 175.900 -0.247 0.000 1.130 43 Y CA 1.624 59.607 58.100 -0.194 0.000 1.179 43 Y CB -0.588 37.750 38.460 -0.204 0.000 0.998 43 Y HN 0.460 nan 8.280 nan 0.000 0.532 44 T N -0.833 113.599 114.554 -0.204 0.000 3.144 44 T HA 0.106 4.454 4.350 -0.003 0.000 0.249 44 T C 0.670 175.281 174.700 -0.149 0.000 1.089 44 T CA -0.601 61.349 62.100 -0.251 0.000 0.989 44 T CB -0.566 68.017 68.868 -0.475 0.000 0.992 44 T HN 0.244 nan 8.240 nan 0.000 0.540 45 R N 0.687 121.117 120.500 -0.117 0.000 2.827 45 R HA 0.378 4.716 4.340 -0.003 0.000 0.269 45 R C -0.793 175.452 176.300 -0.093 0.000 1.048 45 R CA -0.664 55.385 56.100 -0.085 0.000 1.173 45 R CB 0.160 30.413 30.300 -0.079 0.000 1.070 45 R HN 0.043 nan 8.270 nan 0.000 0.498 46 V N 3.592 123.460 119.914 -0.077 0.000 2.385 46 V HA 0.118 4.237 4.120 -0.003 0.000 0.269 46 V C -1.494 174.514 176.094 -0.142 0.000 1.043 46 V CA -1.749 60.470 62.300 -0.135 0.000 0.906 46 V CB 1.140 32.908 31.823 -0.091 0.000 0.995 46 V HN 0.786 nan 8.190 nan 0.000 0.467 47 P HA -0.234 nan 4.420 nan 0.000 0.218 47 P C 1.447 178.458 177.300 -0.482 0.000 1.154 47 P CA 1.978 64.834 63.100 -0.407 0.000 0.872 47 P CB -0.091 31.246 31.700 -0.604 0.000 0.790 48 H N -2.726 116.000 119.070 -0.572 0.000 2.546 48 H HA 0.024 4.578 4.556 -0.003 0.000 0.277 48 H C 0.430 175.709 175.328 -0.081 0.000 1.004 48 H CA -0.011 55.845 56.048 -0.320 0.000 1.231 48 H CB -0.423 29.227 29.762 -0.187 0.000 1.382 48 H HN 0.002 nan 8.280 nan 0.000 0.580 49 D N 2.238 122.738 120.400 0.167 0.000 2.508 49 D HA 0.004 4.642 4.640 -0.003 0.000 0.224 49 D C 1.213 177.528 176.300 0.024 0.000 1.171 49 D CA -0.185 53.825 54.000 0.015 0.000 1.006 49 D CB 0.775 41.604 40.800 0.048 0.000 1.073 49 D HN 0.400 nan 8.370 nan 0.000 0.513 50 V N 1.124 121.060 119.914 0.036 0.000 3.643 50 V HA 0.468 4.586 4.120 -0.003 0.000 0.280 50 V C 1.153 177.264 176.094 0.029 0.000 1.351 50 V CA 0.066 62.398 62.300 0.053 0.000 1.073 50 V CB -0.192 31.695 31.823 0.107 0.000 0.863 50 V HN 0.341 nan 8.190 nan 0.000 0.436 51 G N 0.676 109.480 108.800 0.007 0.000 2.225 51 G HA2 0.413 4.372 3.960 -0.003 0.000 0.245 51 G HA3 0.413 4.372 3.960 -0.003 0.000 0.245 51 G C 1.203 176.105 174.900 0.003 0.000 1.249 51 G CA 0.636 45.736 45.100 0.001 0.000 0.919 51 G HN 1.651 nan 8.290 nan 0.000 0.486 52 G N 1.741 110.545 108.800 0.007 0.000 2.213 52 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.236 52 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.236 52 G C 0.309 175.215 174.900 0.010 0.000 0.991 52 G CA 0.301 45.405 45.100 0.007 0.000 0.629 52 G HN 0.785 nan 8.290 nan 0.000 0.517 53 E N 1.018 121.227 120.200 0.014 0.000 2.373 53 E HA 0.519 4.867 4.350 -0.003 0.000 0.267 53 E C 0.842 177.452 176.600 0.017 0.000 1.032 53 E CA 0.098 56.507 56.400 0.015 0.000 0.889 53 E CB 0.972 30.685 29.700 0.023 0.000 0.984 53 E HN 0.686 nan 8.360 nan 0.000 0.425 54 A N 3.406 126.233 122.820 0.012 0.000 2.477 54 A HA 0.141 4.459 4.320 -0.003 0.000 0.246 54 A C -0.124 177.469 177.584 0.015 0.000 1.078 54 A CA 0.127 52.172 52.037 0.012 0.000 0.770 54 A CB 0.416 19.421 19.000 0.008 0.000 1.011 54 A HN 0.609 nan 8.150 nan 0.000 0.494 55 D N -0.053 120.356 120.400 0.014 0.000 2.599 55 D HA 0.456 5.094 4.640 -0.003 0.000 0.252 55 D C -0.466 175.836 176.300 0.003 0.000 1.232 55 D CA -0.023 53.985 54.000 0.013 0.000 0.819 55 D CB 2.151 42.965 40.800 0.024 0.000 1.401 55 D HN 0.653 nan 8.370 nan 0.000 0.429 56 V N -0.652 119.257 119.914 -0.008 0.000 3.134 56 V HA 0.798 4.916 4.120 -0.003 0.000 0.313 56 V C -2.347 173.717 176.094 -0.050 0.000 1.069 56 V CA -1.214 61.073 62.300 -0.023 0.000 1.048 56 V CB 0.465 32.273 31.823 -0.025 0.000 1.119 56 V HN 0.442 nan 8.190 nan 0.000 0.461 57 P HA 0.648 nan 4.420 nan 0.000 0.284 57 P C -0.694 176.499 177.300 -0.179 0.000 1.253 57 P CA -0.311 62.717 63.100 -0.120 0.000 0.800 57 P CB 0.745 32.395 31.700 -0.085 0.000 0.961 58 I N -2.424 117.943 120.570 -0.339 0.000 2.769 58 I HA 0.505 4.673 4.170 -0.003 0.000 0.298 58 I C -0.385 175.440 176.117 -0.486 0.000 1.128 58 I CA -1.290 59.806 61.300 -0.340 0.000 1.031 58 I CB 2.710 40.530 38.000 -0.300 0.000 1.235 58 I HN 0.194 nan 8.210 nan 0.000 0.423 59 E N 4.316 124.356 120.200 -0.268 0.000 2.029 59 E HA 0.163 4.512 4.350 -0.003 0.000 0.276 59 E C -1.256 175.260 176.600 -0.139 0.000 1.163 59 E CA -0.500 55.786 56.400 -0.190 0.000 0.909 59 E CB 0.304 29.951 29.700 -0.088 0.000 1.046 59 E HN 0.512 nan 8.360 nan 0.000 0.406 60 Y N 4.325 124.600 120.300 -0.042 0.000 2.702 60 Y HA -0.018 4.531 4.550 -0.003 0.000 0.336 60 Y C 0.925 176.784 175.900 -0.069 0.000 1.235 60 Y CA 0.290 58.321 58.100 -0.114 0.000 1.492 60 Y CB 0.323 38.711 38.460 -0.121 0.000 1.308 60 Y HN 0.473 nan 8.280 nan 0.000 0.589 61 H N 0.238 119.386 119.070 0.130 0.000 2.894 61 H HA 0.561 5.115 4.556 -0.003 0.000 0.368 61 H C -0.983 174.352 175.328 0.012 0.000 1.181 61 H CA -1.174 54.901 56.048 0.045 0.000 1.146 61 H CB 1.603 31.375 29.762 0.016 0.000 1.839 61 H HN 0.476 nan 8.280 nan 0.000 0.557 62 E N 0.970 121.271 120.200 0.168 0.000 2.250 62 E HA 0.317 4.665 4.350 -0.003 0.000 0.265 62 E C -0.620 176.078 176.600 0.163 0.000 1.033 62 E CA -0.796 55.651 56.400 0.077 0.000 0.888 62 E CB 2.458 32.174 29.700 0.027 0.000 1.151 62 E HN 0.522 nan 8.360 nan 0.000 0.412 63 K N 1.187 121.630 120.400 0.072 0.000 2.513 63 K HA 0.209 4.527 4.320 -0.003 0.000 0.251 63 K C -0.851 175.744 176.600 -0.007 0.000 0.939 63 K CA -0.396 55.925 56.287 0.057 0.000 0.793 63 K CB 1.478 34.024 32.500 0.078 0.000 1.241 63 K HN 0.340 nan 8.250 nan 0.000 0.431 64 E N 1.968 122.159 120.200 -0.015 0.000 2.398 64 E HA -0.059 4.289 4.350 -0.003 0.000 0.263 64 E C -0.519 176.045 176.600 -0.060 0.000 1.046 64 E CA 0.109 56.488 56.400 -0.035 0.000 0.908 64 E CB 0.913 30.598 29.700 -0.025 0.000 0.963 64 E HN 0.431 nan 8.360 nan 0.000 0.431 65 E N 2.718 122.865 120.200 -0.088 0.000 2.289 65 E HA -0.009 4.339 4.350 -0.003 0.000 0.278 65 E C -0.487 176.015 176.600 -0.164 0.000 1.032 65 E CA -0.414 55.899 56.400 -0.145 0.000 0.854 65 E CB 0.679 30.283 29.700 -0.159 0.000 1.046 65 E HN 0.302 nan 8.360 nan 0.000 0.409 66 E N 4.364 124.401 120.200 -0.272 0.000 2.349 66 E HA 0.030 4.378 4.350 -0.003 0.000 0.265 66 E C 1.353 177.813 176.600 -0.234 0.000 1.064 66 E CA -0.384 55.863 56.400 -0.255 0.000 0.886 66 E CB 0.978 30.381 29.700 -0.494 0.000 1.036 66 E HN 0.608 nan 8.360 nan 0.000 0.413 67 I N 1.787 122.355 120.570 -0.004 0.000 2.163 67 I HA -0.286 3.882 4.170 -0.003 0.000 0.243 67 I C 2.402 178.618 176.117 0.165 0.000 1.085 67 I CA 1.506 62.854 61.300 0.079 0.000 1.347 67 I CB -1.030 37.076 38.000 0.177 0.000 1.044 67 I HN 0.759 nan 8.210 nan 0.000 0.408 68 W N 2.098 123.555 121.300 0.260 0.000 2.392 68 W HA -0.113 4.546 4.660 -0.002 0.000 0.279 68 W C 1.754 178.268 176.519 -0.009 0.000 1.225 68 W CA 0.616 58.080 57.345 0.197 0.000 1.233 68 W CB -1.133 28.343 29.460 0.027 0.000 1.122 68 W HN 0.247 nan 8.180 nan 0.000 0.561 69 E N 1.061 120.741 120.200 -0.866 0.000 2.072 69 E HA -0.206 4.142 4.350 -0.003 0.000 0.191 69 E C 2.254 178.356 176.600 -0.829 0.000 0.985 69 E CA 1.438 57.107 56.400 -1.219 0.000 0.801 69 E CB -0.424 28.463 29.700 -1.355 0.000 0.750 69 E HN 0.143 nan 8.360 nan 0.000 0.452 70 L N 1.767 122.722 121.223 -0.447 0.000 2.056 70 L HA -0.130 4.208 4.340 -0.003 0.000 0.207 70 L C 1.587 178.435 176.870 -0.036 0.000 1.078 70 L CA 1.666 56.382 54.840 -0.206 0.000 0.749 70 L CB -0.398 41.590 42.059 -0.118 0.000 0.901 70 L HN -0.003 nan 8.230 nan 0.000 0.433 71 N N -0.968 117.741 118.700 0.014 0.000 2.244 71 N HA -0.125 4.613 4.740 -0.003 0.000 0.183 71 N C 1.681 177.274 175.510 0.139 0.000 1.016 71 N CA 1.719 54.834 53.050 0.108 0.000 0.866 71 N CB -0.390 38.212 38.487 0.192 0.000 0.980 71 N HN 0.418 nan 8.380 nan 0.000 0.430 72 T N 0.804 115.435 114.554 0.128 0.000 2.777 72 T HA -0.069 4.279 4.350 -0.003 0.000 0.266 72 T C 1.614 176.463 174.700 0.249 0.000 1.040 72 T CA 0.512 62.743 62.100 0.218 0.000 1.141 72 T CB -0.353 68.678 68.868 0.272 0.000 0.868 72 T HN 0.157 nan 8.240 nan 0.000 0.444 73 F N 2.477 122.384 119.950 -0.072 0.000 2.069 73 F HA -0.042 4.483 4.527 -0.003 0.000 0.298 73 F C 2.461 178.364 175.800 0.172 0.000 1.113 73 F CA 1.041 59.060 58.000 0.032 0.000 1.214 73 F CB -0.880 38.024 39.000 -0.160 0.000 0.978 73 F HN 0.141 nan 8.300 nan 0.000 0.474 74 A N -0.600 122.250 122.820 0.050 0.000 1.908 74 A HA -0.197 4.121 4.320 -0.003 0.000 0.218 74 A C 2.226 179.840 177.584 0.050 0.000 1.181 74 A CA 2.382 54.417 52.037 -0.002 0.000 0.627 74 A CB -1.493 17.558 19.000 0.085 0.000 0.818 74 A HN 0.458 nan 8.150 nan 0.000 0.445 75 T N -0.719 113.903 114.554 0.114 0.000 2.684 75 T HA -0.205 4.143 4.350 -0.003 0.000 0.267 75 T C 1.924 176.736 174.700 0.186 0.000 1.036 75 T CA 1.703 63.885 62.100 0.135 0.000 1.148 75 T CB -0.680 68.280 68.868 0.153 0.000 0.863 75 T HN 0.593 nan 8.240 nan 0.000 0.436 76 C N 1.454 120.927 119.300 0.288 0.000 2.425 76 C HA -0.016 4.442 4.460 -0.003 0.000 0.277 76 C C 2.826 178.036 174.990 0.365 0.000 1.280 76 C CA 0.359 59.656 59.018 0.466 0.000 1.744 76 C CB -0.881 27.234 27.740 0.626 0.000 1.989 76 C HN 0.529 nan 8.230 nan 0.000 0.491 77 E N -0.300 119.964 120.200 0.106 0.000 2.107 77 E HA -0.128 4.220 4.350 -0.003 0.000 0.191 77 E C 2.183 178.910 176.600 0.212 0.000 0.982 77 E CA 0.999 57.428 56.400 0.049 0.000 0.809 77 E CB -0.457 29.107 29.700 -0.228 0.000 0.756 77 E HN 0.665 nan 8.360 nan 0.000 0.459 78 C N 0.712 120.147 119.300 0.225 0.000 2.440 78 C HA -0.040 4.418 4.460 -0.003 0.000 0.278 78 C C 2.820 177.930 174.990 0.201 0.000 1.295 78 C CA 0.275 59.477 59.018 0.306 0.000 1.738 78 C CB -1.066 26.789 27.740 0.193 0.000 1.987 78 C HN 0.358 nan 8.230 nan 0.000 0.492 79 L N 0.818 122.136 121.223 0.159 0.000 2.083 79 L HA -0.153 4.185 4.340 -0.003 0.000 0.209 79 L C 2.805 179.802 176.870 0.212 0.000 1.083 79 L CA 1.569 56.428 54.840 0.031 0.000 0.752 79 L CB -0.602 41.349 42.059 -0.180 0.000 0.899 79 L HN 0.354 nan 8.230 nan 0.000 0.433 80 A N -0.778 122.320 122.820 0.463 0.000 1.897 80 A HA -0.235 4.083 4.320 -0.003 0.000 0.215 80 A C 2.001 179.787 177.584 0.335 0.000 1.181 80 A CA 0.957 53.271 52.037 0.460 0.000 0.620 80 A CB -0.937 18.239 19.000 0.293 0.000 0.821 80 A HN 0.601 nan 8.150 nan 0.000 0.443 81 W N 1.388 122.741 121.300 0.088 0.000 2.318 81 W HA -0.153 4.507 4.660 -0.001 0.000 0.313 81 W C 1.269 177.806 176.519 0.029 0.000 1.221 81 W CA 1.858 59.229 57.345 0.043 0.000 1.266 81 W CB -0.258 29.215 29.460 0.022 0.000 1.150 81 W HN 0.152 nan 8.180 nan 0.000 0.496 82 R N 0.259 120.810 120.500 0.085 0.000 2.363 82 R HA 0.207 4.545 4.340 -0.003 0.000 0.236 82 R C 1.531 177.810 176.300 -0.034 0.000 0.966 82 R CA 0.520 56.555 56.100 -0.109 0.000 1.100 82 R CB -1.112 29.034 30.300 -0.257 0.000 1.125 82 R HN 0.314 nan 8.270 nan 0.000 0.514 83 G N 0.057 108.902 108.800 0.074 0.000 2.143 83 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.248 83 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.248 83 G C 0.852 175.798 174.900 0.076 0.000 0.991 83 G CA 0.420 45.572 45.100 0.087 0.000 0.689 83 G HN 0.256 nan 8.290 nan 0.000 0.522 84 V N -1.090 118.829 119.914 0.008 0.000 2.667 84 V HA 0.251 4.369 4.120 -0.003 0.000 0.252 84 V C 1.112 177.295 176.094 0.148 0.000 1.065 84 V CA 2.360 64.616 62.300 -0.073 0.000 1.083 84 V CB -0.679 30.901 31.823 -0.405 0.000 0.692 84 V HN 1.093 nan 8.190 nan 0.000 0.468 85 W N -1.424 119.905 121.300 0.049 0.000 3.057 85 W HA 0.564 5.223 4.660 -0.003 0.000 0.328 85 W C -0.589 175.950 176.519 0.033 0.000 1.232 85 W CA -1.159 56.214 57.345 0.046 0.000 1.187 85 W CB -0.127 29.356 29.460 0.037 0.000 1.417 85 W HN -0.074 nan 8.180 nan 0.000 0.569 86 T N -1.555 113.099 114.554 0.167 0.000 2.912 86 T HA 0.601 4.949 4.350 -0.003 0.000 0.280 86 T C 1.086 175.629 174.700 -0.262 0.000 0.989 86 T CA 0.122 62.219 62.100 -0.005 0.000 0.995 86 T CB 1.593 70.464 68.868 0.006 0.000 1.077 86 T HN 1.176 nan 8.240 nan 0.000 0.531 87 A N 0.250 122.929 122.820 -0.236 0.000 1.972 87 A HA -0.062 4.256 4.320 -0.003 0.000 0.219 87 A C 2.273 179.657 177.584 -0.333 0.000 1.169 87 A CA 1.090 52.921 52.037 -0.344 0.000 0.635 87 A CB -0.831 18.060 19.000 -0.182 0.000 0.810 87 A HN 0.849 nan 8.150 nan 0.000 0.446 88 E N 0.143 120.222 120.200 -0.201 0.000 2.106 88 E HA -0.160 4.188 4.350 -0.003 0.000 0.192 88 E C 1.918 178.411 176.600 -0.178 0.000 0.984 88 E CA 1.234 57.543 56.400 -0.152 0.000 0.806 88 E CB -0.284 29.369 29.700 -0.077 0.000 0.750 88 E HN 0.778 nan 8.360 nan 0.000 0.458 89 E N 0.298 120.391 120.200 -0.177 0.000 2.077 89 E HA -0.175 4.173 4.350 -0.003 0.000 0.193 89 E C 2.232 178.677 176.600 -0.259 0.000 0.989 89 E CA 0.717 57.048 56.400 -0.115 0.000 0.800 89 E CB -0.099 29.627 29.700 0.044 0.000 0.746 89 E HN 0.081 nan 8.360 nan 0.000 0.452 90 R N 1.259 121.359 120.500 -0.666 0.000 2.080 90 R HA -0.147 4.191 4.340 -0.003 0.000 0.236 90 R C 2.299 178.276 176.300 -0.539 0.000 1.137 90 R CA 1.490 56.990 56.100 -1.000 0.000 0.943 90 R CB -0.015 29.317 30.300 -1.613 0.000 0.846 90 R HN 0.038 nan 8.270 nan 0.000 0.431 91 R N -0.040 120.198 120.500 -0.436 0.000 2.091 91 R HA -0.152 4.186 4.340 -0.003 0.000 0.238 91 R C 2.547 178.723 176.300 -0.207 0.000 1.136 91 R CA 1.468 57.397 56.100 -0.285 0.000 0.959 91 R CB -0.500 29.698 30.300 -0.171 0.000 0.856 91 R HN 0.229 nan 8.270 nan 0.000 0.437 92 R N 1.908 122.299 120.500 -0.181 0.000 2.081 92 R HA -0.132 4.206 4.340 -0.003 0.000 0.235 92 R C 1.644 177.858 176.300 -0.145 0.000 1.131 92 R CA 1.733 57.735 56.100 -0.163 0.000 0.960 92 R CB -0.028 30.207 30.300 -0.110 0.000 0.856 92 R HN 0.203 nan 8.270 nan 0.000 0.436 93 K N 0.075 120.414 120.400 -0.102 0.000 2.062 93 K HA -0.123 4.195 4.320 -0.003 0.000 0.205 93 K C 2.241 178.814 176.600 -0.045 0.000 1.051 93 K CA 1.303 57.569 56.287 -0.036 0.000 0.941 93 K CB -0.135 32.405 32.500 0.066 0.000 0.719 93 K HN 0.273 nan 8.250 nan 0.000 0.440 94 Q N 0.725 120.462 119.800 -0.105 0.000 2.096 94 Q HA -0.069 4.269 4.340 -0.003 0.000 0.197 94 Q C 1.049 177.021 176.000 -0.048 0.000 0.964 94 Q CA 1.169 56.909 55.803 -0.105 0.000 0.838 94 Q CB 0.293 28.855 28.738 -0.294 0.000 0.906 94 Q HN 0.242 nan 8.270 nan 0.000 0.444 95 N N -1.229 117.415 118.700 -0.092 0.000 2.254 95 N HA 0.085 4.823 4.740 -0.003 0.000 0.190 95 N C 0.635 175.951 175.510 -0.323 0.000 1.107 95 N CA 0.330 53.359 53.050 -0.035 0.000 0.869 95 N CB 0.759 39.274 38.487 0.047 0.000 0.983 95 N HN 0.251 nan 8.380 nan 0.000 0.487 96 C N -0.673 118.443 119.300 -0.307 0.000 2.638 96 C HA 0.198 4.656 4.460 -0.003 0.000 0.470 96 C C 1.885 176.754 174.990 -0.202 0.000 1.382 96 C CA -0.237 58.558 59.018 -0.372 0.000 2.604 96 C CB -0.100 27.365 27.740 -0.459 0.000 2.937 96 C HN 0.173 nan 8.230 nan 0.000 0.556 97 D N 2.367 122.686 120.400 -0.135 0.000 2.221 97 D HA -0.126 4.512 4.640 -0.003 0.000 0.204 97 D C 2.126 178.408 176.300 -0.030 0.000 0.982 97 D CA 1.605 55.563 54.000 -0.070 0.000 0.857 97 D CB -0.345 40.431 40.800 -0.040 0.000 0.934 97 D HN 0.493 nan 8.370 nan 0.000 0.475 98 V N -2.441 117.470 119.914 -0.005 0.000 2.867 98 V HA 0.129 4.247 4.120 -0.003 0.000 0.260 98 V C 1.175 177.298 176.094 0.048 0.000 1.099 98 V CA 0.773 63.101 62.300 0.046 0.000 1.122 98 V CB -1.364 30.522 31.823 0.105 0.000 0.708 98 V HN 0.254 nan 8.190 nan 0.000 0.490 99 G N -0.235 108.571 108.800 0.010 0.000 2.733 99 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.686 99 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.686 99 G C -0.089 174.856 174.900 0.075 0.000 1.373 99 G CA 0.381 45.490 45.100 0.016 0.000 0.838 99 G HN 0.663 nan 8.290 nan 0.000 0.588 100 Q N -0.142 119.696 119.800 0.062 0.000 2.096 100 Q HA -0.129 4.209 4.340 -0.003 0.000 0.208 100 Q C 2.780 178.871 176.000 0.152 0.000 0.993 100 Q CA 3.606 59.477 55.803 0.115 0.000 0.862 100 Q CB -0.666 28.117 28.738 0.076 0.000 0.915 100 Q HN 0.870 nan 8.270 nan 0.000 0.416 101 T N -0.539 114.079 114.554 0.106 0.000 2.674 101 T HA -0.108 4.240 4.350 -0.003 0.000 0.265 101 T C 1.762 176.523 174.700 0.101 0.000 1.039 101 T CA 1.575 63.730 62.100 0.092 0.000 1.150 101 T CB -0.425 68.484 68.868 0.067 0.000 0.864 101 T HN 0.130 nan 8.240 nan 0.000 0.427 102 V N 0.389 120.369 119.914 0.108 0.000 2.515 102 V HA -0.118 4.000 4.120 -0.003 0.000 0.250 102 V C 2.023 178.197 176.094 0.134 0.000 1.058 102 V CA 1.261 63.625 62.300 0.107 0.000 1.064 102 V CB -0.743 31.142 31.823 0.102 0.000 0.675 102 V HN 0.478 nan 8.190 nan 0.000 0.461 103 Y N 0.490 120.819 120.300 0.049 0.000 2.151 103 Y HA -0.222 4.326 4.550 -0.003 0.000 0.284 103 Y C 2.003 177.947 175.900 0.074 0.000 1.166 103 Y CA 1.809 59.942 58.100 0.056 0.000 1.163 103 Y CB -0.016 38.468 38.460 0.040 0.000 0.974 103 Y HN 0.186 nan 8.280 nan 0.000 0.511 104 L N -1.983 119.231 121.223 -0.015 0.000 2.609 104 L HA 0.222 4.560 4.340 -0.003 0.000 0.230 104 L C 2.391 179.254 176.870 -0.012 0.000 1.087 104 L CA 0.578 55.373 54.840 -0.074 0.000 0.874 104 L CB -0.263 41.810 42.059 0.023 0.000 1.114 104 L HN 0.218 nan 8.230 nan 0.000 0.488 105 G N -0.298 108.519 108.800 0.028 0.000 2.453 105 G HA2 0.029 3.987 3.960 -0.003 0.000 0.215 105 G HA3 0.029 3.987 3.960 -0.003 0.000 0.215 105 G C 0.918 175.846 174.900 0.047 0.000 1.147 105 G CA 0.091 45.215 45.100 0.040 0.000 0.802 105 G HN -0.058 nan 8.290 nan 0.000 0.535 106 M N 0.545 120.177 119.600 0.053 0.000 2.471 106 M HA 0.388 4.866 4.480 -0.003 0.000 0.309 106 M C -2.431 173.928 176.300 0.098 0.000 1.186 106 M CA -2.289 53.059 55.300 0.081 0.000 1.008 106 M CB 1.106 33.764 32.600 0.096 0.000 1.551 106 M HN -0.191 nan 8.290 nan 0.000 0.477 107 P HA 0.104 nan 4.420 nan 0.000 0.274 107 P C 0.325 177.781 177.300 0.259 0.000 1.237 107 P CA -0.203 63.024 63.100 0.211 0.000 0.793 107 P CB 0.485 32.357 31.700 0.286 0.000 0.977 108 Y N 1.792 122.142 120.300 0.084 0.000 1.977 108 Y HA -0.343 4.205 4.550 -0.003 0.000 0.264 108 Y C 1.876 177.888 175.900 0.186 0.000 1.167 108 Y CA 1.835 59.967 58.100 0.053 0.000 1.102 108 Y CB -1.170 37.220 38.460 -0.116 0.000 0.948 108 Y HN 0.364 nan 8.280 nan 0.000 0.489 109 Y N -0.015 120.448 120.300 0.271 0.000 2.497 109 Y HA -0.071 4.477 4.550 -0.004 0.000 0.292 109 Y C 2.540 178.725 175.900 0.476 0.000 1.137 109 Y CA 0.349 58.531 58.100 0.136 0.000 1.285 109 Y CB -0.521 37.842 38.460 -0.162 0.000 0.991 109 Y HN 0.338 nan 8.280 nan 0.000 0.556 110 G N 0.128 109.305 108.800 0.630 0.000 2.422 110 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.218 110 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.218 110 G C 1.687 176.803 174.900 0.360 0.000 1.146 110 G CA 0.548 45.939 45.100 0.485 0.000 0.769 110 G HN 0.308 nan 8.290 nan 0.000 0.547 111 R N -1.031 119.661 120.500 0.320 0.000 2.115 111 R HA -0.043 4.295 4.340 -0.003 0.000 0.230 111 R C 2.343 178.814 176.300 0.285 0.000 1.111 111 R CA 1.036 57.280 56.100 0.240 0.000 0.976 111 R CB -0.280 30.119 30.300 0.165 0.000 0.870 111 R HN 0.455 nan 8.270 nan 0.000 0.445 112 W N 0.878 122.257 121.300 0.131 0.000 2.354 112 W HA -0.149 4.509 4.660 -0.004 0.000 0.315 112 W C 2.047 178.735 176.519 0.281 0.000 1.206 112 W CA 0.631 58.094 57.345 0.198 0.000 1.290 112 W CB -0.843 28.798 29.460 0.301 0.000 1.152 112 W HN 0.044 nan 8.180 nan 0.000 0.489 113 L N 0.142 121.711 121.223 0.575 0.000 1.994 113 L HA -0.168 4.170 4.340 -0.003 0.000 0.208 113 L C 2.178 179.208 176.870 0.266 0.000 1.071 113 L CA 1.893 56.978 54.840 0.409 0.000 0.745 113 L CB -1.307 40.983 42.059 0.384 0.000 0.892 113 L HN -0.009 nan 8.230 nan 0.000 0.431 114 L N -1.144 120.215 121.223 0.227 0.000 2.042 114 L HA -0.247 4.091 4.340 -0.003 0.000 0.210 114 L C 2.290 179.255 176.870 0.157 0.000 1.076 114 L CA 1.886 56.819 54.840 0.155 0.000 0.749 114 L CB -0.987 41.152 42.059 0.134 0.000 0.893 114 L HN 0.301 nan 8.230 nan 0.000 0.432 115 T N -0.493 114.180 114.554 0.200 0.000 2.904 115 T HA -0.074 4.274 4.350 -0.003 0.000 0.267 115 T C 1.992 176.854 174.700 0.269 0.000 1.059 115 T CA 1.027 63.261 62.100 0.224 0.000 1.137 115 T CB -0.133 68.860 68.868 0.208 0.000 0.879 115 T HN 0.437 nan 8.240 nan 0.000 0.467 116 A N 1.562 124.549 122.820 0.280 0.000 1.902 116 A HA 0.167 4.485 4.320 -0.003 0.000 0.217 116 A C 2.633 180.213 177.584 -0.007 0.000 1.181 116 A CA 1.732 53.850 52.037 0.134 0.000 0.623 116 A CB -1.052 18.079 19.000 0.220 0.000 0.818 116 A HN 0.495 nan 8.150 nan 0.000 0.443 117 A N -0.426 122.430 122.820 0.060 0.000 1.930 117 A HA -0.111 4.207 4.320 -0.003 0.000 0.217 117 A C 2.164 179.755 177.584 0.012 0.000 1.175 117 A CA 1.978 54.032 52.037 0.029 0.000 0.627 117 A CB -0.414 18.618 19.000 0.053 0.000 0.815 117 A HN 0.467 nan 8.150 nan 0.000 0.443 118 R N -0.303 120.221 120.500 0.041 0.000 2.073 118 R HA -0.100 4.238 4.340 -0.003 0.000 0.234 118 R C 1.784 178.091 176.300 0.011 0.000 1.134 118 R CA 1.772 57.896 56.100 0.040 0.000 0.952 118 R CB -0.738 29.612 30.300 0.083 0.000 0.850 118 R HN 0.432 nan 8.270 nan 0.000 0.433 119 I N 0.343 120.892 120.570 -0.035 0.000 2.286 119 I HA -0.182 3.986 4.170 -0.003 0.000 0.248 119 I C 1.635 177.722 176.117 -0.050 0.000 1.115 119 I CA 1.342 62.586 61.300 -0.093 0.000 1.392 119 I CB -0.134 37.594 38.000 -0.453 0.000 1.065 119 I HN 0.238 nan 8.210 nan 0.000 0.418 120 L N -1.088 120.100 121.223 -0.059 0.000 2.079 120 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 120 L C 2.452 179.351 176.870 0.049 0.000 1.081 120 L CA 1.072 55.946 54.840 0.057 0.000 0.752 120 L CB -0.847 41.212 42.059 -0.001 0.000 0.896 120 L HN 0.108 nan 8.230 nan 0.000 0.433 121 V N -0.751 119.157 119.914 -0.010 0.000 2.346 121 V HA -0.190 3.928 4.120 -0.003 0.000 0.244 121 V C 2.064 178.121 176.094 -0.062 0.000 1.037 121 V CA 1.509 63.785 62.300 -0.041 0.000 1.029 121 V CB -0.407 31.387 31.823 -0.048 0.000 0.663 121 V HN 0.367 nan 8.190 nan 0.000 0.454 122 D N 0.349 120.724 120.400 -0.043 0.000 2.178 122 D HA -0.138 4.500 4.640 -0.003 0.000 0.201 122 D C 1.910 178.151 176.300 -0.098 0.000 0.980 122 D CA 1.208 55.180 54.000 -0.048 0.000 0.842 122 D CB -0.077 40.719 40.800 -0.007 0.000 0.948 122 D HN 0.383 nan 8.370 nan 0.000 0.472 123 K N 0.291 120.604 120.400 -0.145 0.000 2.410 123 K HA 0.096 4.415 4.320 -0.003 0.000 0.200 123 K C -0.035 176.212 176.600 -0.588 0.000 1.023 123 K CA -0.047 56.040 56.287 -0.333 0.000 1.149 123 K CB 0.414 32.728 32.500 -0.311 0.000 0.859 123 K HN 0.048 nan 8.250 nan 0.000 0.514 124 Q N -1.085 118.511 119.800 -0.340 0.000 2.481 124 Q HA -0.220 4.118 4.340 -0.003 0.000 0.272 124 Q C 0.055 175.874 176.000 -0.301 0.000 1.157 124 Q CA 0.376 56.010 55.803 -0.281 0.000 0.935 124 Q CB -1.644 26.949 28.738 -0.241 0.000 1.338 124 Q HN 0.305 nan 8.270 nan 0.000 0.494 125 F N -0.538 119.371 119.950 -0.068 0.000 2.512 125 F HA 0.077 4.602 4.527 -0.003 0.000 0.296 125 F C 1.382 177.144 175.800 -0.064 0.000 1.110 125 F CA 0.861 58.820 58.000 -0.069 0.000 1.446 125 F CB 0.651 39.597 39.000 -0.090 0.000 1.092 125 F HN 0.171 nan 8.300 nan 0.000 0.554 126 V N -2.998 116.962 119.914 0.076 0.000 3.012 126 V HA 0.634 4.752 4.120 -0.003 0.000 0.307 126 V C -0.225 175.852 176.094 -0.027 0.000 1.166 126 V CA -0.867 61.446 62.300 0.022 0.000 0.974 126 V CB 1.182 33.017 31.823 0.019 0.000 1.040 126 V HN 0.050 nan 8.190 nan 0.000 0.428 127 T N 1.236 115.765 114.554 -0.041 0.000 2.882 127 T HA 0.437 4.785 4.350 -0.003 0.000 0.287 127 T C 0.908 175.545 174.700 -0.104 0.000 1.014 127 T CA 0.137 62.196 62.100 -0.068 0.000 1.049 127 T CB 1.415 70.248 68.868 -0.059 0.000 1.001 127 T HN 1.122 nan 8.240 nan 0.000 0.525 128 L N 1.747 122.877 121.223 -0.155 0.000 2.191 128 L HA 0.005 4.343 4.340 -0.003 0.000 0.212 128 L C 2.479 179.125 176.870 -0.373 0.000 1.103 128 L CA 1.952 56.613 54.840 -0.299 0.000 0.769 128 L CB -1.446 40.406 42.059 -0.345 0.000 0.908 128 L HN 0.964 nan 8.230 nan 0.000 0.438 129 T N -0.616 113.824 114.554 -0.191 0.000 2.746 129 T HA -0.172 4.176 4.350 -0.003 0.000 0.267 129 T C 1.673 176.354 174.700 -0.032 0.000 1.039 129 T CA 1.730 63.780 62.100 -0.084 0.000 1.142 129 T CB -0.178 68.670 68.868 -0.034 0.000 0.866 129 T HN 0.481 nan 8.240 nan 0.000 0.444 130 E N 0.537 120.713 120.200 -0.040 0.000 2.077 130 E HA -0.098 4.250 4.350 -0.003 0.000 0.193 130 E C 2.144 178.745 176.600 0.002 0.000 0.989 130 E CA 0.776 57.169 56.400 -0.012 0.000 0.800 130 E CB -0.243 29.449 29.700 -0.013 0.000 0.746 130 E HN 0.218 nan 8.360 nan 0.000 0.452 131 L N 0.716 121.924 121.223 -0.025 0.000 1.994 131 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 131 L C 2.007 178.936 176.870 0.100 0.000 1.071 131 L CA 1.998 56.844 54.840 0.011 0.000 0.745 131 L CB -0.562 41.482 42.059 -0.025 0.000 0.892 131 L HN 0.178 nan 8.230 nan 0.000 0.431 132 H N -0.918 118.150 119.070 -0.003 0.000 2.352 132 H HA -0.129 4.425 4.556 -0.003 0.000 0.299 132 H C 1.749 177.074 175.328 -0.006 0.000 1.097 132 H CA 1.108 57.153 56.048 -0.005 0.000 1.311 132 H CB 0.114 29.873 29.762 -0.005 0.000 1.377 132 H HN 0.431 nan 8.280 nan 0.000 0.504 133 N N 0.708 119.484 118.700 0.126 0.000 2.244 133 N HA -0.117 4.621 4.740 -0.003 0.000 0.183 133 N C 1.897 177.433 175.510 0.043 0.000 1.016 133 N CA 0.800 53.889 53.050 0.064 0.000 0.866 133 N CB -0.093 38.420 38.487 0.043 0.000 0.980 133 N HN 0.230 nan 8.380 nan 0.000 0.430 134 K N 1.407 121.833 120.400 0.043 0.000 2.057 134 K HA 0.047 4.366 4.320 -0.003 0.000 0.206 134 K C 1.729 178.344 176.600 0.026 0.000 1.050 134 K CA 0.755 57.060 56.287 0.030 0.000 0.935 134 K CB -0.295 32.221 32.500 0.027 0.000 0.715 134 K HN -0.012 nan 8.250 nan 0.000 0.439 135 I N 0.617 121.207 120.570 0.034 0.000 2.179 135 I HA -0.224 3.944 4.170 -0.003 0.000 0.242 135 I C 2.202 178.319 176.117 0.000 0.000 1.088 135 I CA 0.983 62.291 61.300 0.013 0.000 1.357 135 I CB -1.013 36.995 38.000 0.015 0.000 1.051 135 I HN -0.016 nan 8.210 nan 0.000 0.409 136 V N 0.924 120.842 119.914 0.006 0.000 2.287 136 V HA -0.254 3.864 4.120 -0.003 0.000 0.248 136 V C 2.681 178.775 176.094 -0.000 0.000 1.053 136 V CA 1.976 64.275 62.300 -0.003 0.000 1.027 136 V CB -0.659 31.165 31.823 0.002 0.000 0.646 136 V HN 0.439 nan 8.190 nan 0.000 0.447 137 E N -0.367 119.838 120.200 0.007 0.000 2.110 137 E HA -0.211 4.137 4.350 -0.003 0.000 0.193 137 E C 2.227 178.831 176.600 0.007 0.000 0.988 137 E CA 1.293 57.698 56.400 0.008 0.000 0.804 137 E CB -0.128 29.579 29.700 0.012 0.000 0.745 137 E HN 0.380 nan 8.360 nan 0.000 0.458 138 M N 0.238 119.842 119.600 0.006 0.000 2.117 138 M HA -0.118 4.360 4.480 -0.003 0.000 0.262 138 M C 2.310 178.609 176.300 -0.003 0.000 1.065 138 M CA 1.322 56.625 55.300 0.005 0.000 1.114 138 M CB -0.839 31.761 32.600 0.000 0.000 1.361 138 M HN 0.066 nan 8.290 nan 0.000 0.408 139 R N 0.047 120.540 120.500 -0.011 0.000 2.081 139 R HA -0.155 4.183 4.340 -0.003 0.000 0.235 139 R C 2.079 178.374 176.300 -0.009 0.000 1.131 139 R CA 1.487 57.577 56.100 -0.017 0.000 0.960 139 R CB -0.284 30.002 30.300 -0.023 0.000 0.856 139 R HN 0.538 nan 8.270 nan 0.000 0.436 140 E N 0.053 120.250 120.200 -0.005 0.000 2.106 140 E HA -0.184 4.164 4.350 -0.003 0.000 0.192 140 E C 2.092 178.693 176.600 0.003 0.000 0.984 140 E CA 0.642 57.041 56.400 -0.002 0.000 0.806 140 E CB -0.097 29.603 29.700 -0.000 0.000 0.750 140 E HN 0.232 nan 8.360 nan 0.000 0.458 141 R N 0.968 121.472 120.500 0.006 0.000 2.080 141 R HA -0.167 4.171 4.340 -0.003 0.000 0.236 141 R C 2.320 178.627 176.300 0.012 0.000 1.137 141 R CA 1.497 57.604 56.100 0.011 0.000 0.943 141 R CB -0.271 30.039 30.300 0.017 0.000 0.846 141 R HN 0.039 nan 8.270 nan 0.000 0.431 142 V N 0.896 120.816 119.914 0.011 0.000 2.295 142 V HA -0.236 3.882 4.120 -0.003 0.000 0.246 142 V C 2.458 178.556 176.094 0.007 0.000 1.049 142 V CA 1.991 64.297 62.300 0.011 0.000 1.024 142 V CB -0.795 31.030 31.823 0.003 0.000 0.648 142 V HN 0.560 nan 8.190 nan 0.000 0.447 143 A N 0.562 123.383 122.820 0.002 0.000 2.019 143 A HA -0.179 4.139 4.320 -0.003 0.000 0.219 143 A C 2.433 180.019 177.584 0.003 0.000 1.164 143 A CA 2.009 54.046 52.037 0.000 0.000 0.644 143 A CB -0.600 18.398 19.000 -0.004 0.000 0.805 143 A HN 0.705 nan 8.150 nan 0.000 0.449 144 S N -2.057 113.646 115.700 0.005 0.000 2.527 144 S HA 0.344 4.812 4.470 -0.003 0.000 0.222 144 S C 1.449 176.053 174.600 0.007 0.000 0.985 144 S CA 1.134 59.337 58.200 0.005 0.000 0.921 144 S CB -0.280 62.923 63.200 0.006 0.000 0.772 144 S HN 1.908 nan 8.310 nan 0.000 0.529 145 G N 0.983 109.789 108.800 0.009 0.000 2.157 145 G HA2 -0.315 3.643 3.960 -0.003 0.000 0.239 145 G HA3 -0.315 3.643 3.960 -0.003 0.000 0.239 145 G C 0.526 175.434 174.900 0.014 0.000 0.982 145 G CA 0.390 45.496 45.100 0.011 0.000 0.650 145 G HN 0.573 nan 8.290 nan 0.000 0.527 146 Q N 0.086 119.894 119.800 0.014 0.000 2.378 146 Q HA 0.405 4.743 4.340 -0.003 0.000 0.205 146 Q C 1.501 177.514 176.000 0.021 0.000 0.954 146 Q CA 1.651 57.463 55.803 0.016 0.000 0.901 146 Q CB -0.109 28.638 28.738 0.015 0.000 0.981 146 Q HN 2.027 nan 8.270 nan 0.000 0.483 147 G N 0.163 108.979 108.800 0.027 0.000 2.655 147 G HA2 -0.157 3.802 3.960 -0.003 0.000 0.680 147 G HA3 -0.157 3.802 3.960 -0.003 0.000 0.680 147 G C -1.482 173.449 174.900 0.052 0.000 1.302 147 G CA -0.310 44.813 45.100 0.038 0.000 0.872 147 G HN 0.319 nan 8.290 nan 0.000 0.540 148 L N 1.194 122.464 121.223 0.078 0.000 2.595 148 L HA 0.648 4.986 4.340 -0.003 0.000 0.259 148 L C 1.100 178.063 176.870 0.155 0.000 1.033 148 L CA 1.729 56.641 54.840 0.120 0.000 0.901 148 L CB 0.867 43.011 42.059 0.141 0.000 1.151 148 L HN 2.886 nan 8.230 nan 0.000 0.453 149 G N 3.228 112.080 108.800 0.087 0.000 2.602 149 G HA2 -0.380 3.578 3.960 -0.003 0.000 0.306 149 G HA3 -0.380 3.578 3.960 -0.003 0.000 0.306 149 G C 0.631 175.499 174.900 -0.053 0.000 1.301 149 G CA 0.754 45.864 45.100 0.017 0.000 0.974 149 G HN 0.974 nan 8.290 nan 0.000 0.547 150 E N -0.217 119.853 120.200 -0.215 0.000 2.502 150 E HA 0.107 4.455 4.350 -0.003 0.000 0.194 150 E C 1.836 178.310 176.600 -0.209 0.000 1.062 150 E CA 1.054 57.319 56.400 -0.225 0.000 0.867 150 E CB -0.078 29.452 29.700 -0.283 0.000 0.888 150 E HN 0.669 nan 8.360 nan 0.000 0.510 151 Y N 1.102 121.426 120.300 0.039 0.000 2.243 151 Y HA 0.145 4.693 4.550 -0.003 0.000 0.293 151 Y C 0.988 176.908 175.900 0.033 0.000 1.124 151 Y CA 0.429 58.556 58.100 0.045 0.000 1.159 151 Y CB 0.184 38.673 38.460 0.049 0.000 1.008 151 Y HN 0.106 nan 8.280 nan 0.000 0.527 152 L N 1.767 123.096 121.223 0.176 0.000 2.476 152 L HA 0.550 4.889 4.340 -0.003 0.000 0.269 152 L C -3.023 173.886 176.870 0.064 0.000 0.965 152 L CA -2.277 52.626 54.840 0.104 0.000 0.845 152 L CB 1.809 43.926 42.059 0.097 0.000 1.259 152 L HN -0.272 nan 8.230 nan 0.000 0.403 153 P HA 0.381 nan 4.420 nan 0.000 0.277 153 P C -2.740 174.576 177.300 0.026 0.000 1.240 153 P CA -1.115 62.002 63.100 0.027 0.000 0.798 153 P CB 0.257 31.969 31.700 0.020 0.000 0.979 154 P HA 0.000 nan 4.420 nan 0.000 0.216 154 P CA 0.000 63.111 63.100 0.018 0.000 0.800 154 P CB 0.000 31.709 31.700 0.015 0.000 0.726