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 1mqv_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATDVIAQRKA ILKQMGEATK PIAAMLKGEA KWDQAVVQKS LAAIADDSKK DATA SEQUENCE LPALFPADSK TGGDTAALPK IFEDKAKFDD LFAKLAAAAT AAQGTIKDEA DATA SEQUENCE SLKANIGGVL GNCKSCHDDF RAK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.572 177.584 -0.020 0.000 1.274 1 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 1 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 2 T N -1.057 113.482 114.554 -0.024 0.000 2.696 2 T HA 0.508 4.864 4.350 0.011 0.000 0.291 2 T C -1.363 173.319 174.700 -0.031 0.000 1.095 2 T CA -0.099 61.986 62.100 -0.025 0.000 1.026 2 T CB 1.640 70.495 68.868 -0.023 0.000 1.390 2 T HN 0.652 nan 8.240 nan 0.000 0.513 3 D N 2.116 122.498 120.400 -0.030 0.000 2.598 3 D HA 0.081 4.727 4.640 0.011 0.000 0.231 3 D C 1.873 178.143 176.300 -0.050 0.000 1.127 3 D CA 0.069 54.047 54.000 -0.036 0.000 1.126 3 D CB -0.289 40.494 40.800 -0.028 0.000 1.124 3 D HN 0.451 nan 8.370 nan 0.000 0.485 4 V N 0.827 120.702 119.914 -0.064 0.000 2.594 4 V HA -0.183 3.944 4.120 0.011 0.000 0.253 4 V C 2.258 178.272 176.094 -0.134 0.000 1.069 4 V CA 0.834 63.075 62.300 -0.099 0.000 1.082 4 V CB -0.615 31.140 31.823 -0.113 0.000 0.680 4 V HN 0.362 nan 8.190 nan 0.000 0.469 5 I N 1.041 121.548 120.570 -0.104 0.000 2.315 5 I HA -0.120 4.057 4.170 0.011 0.000 0.248 5 I C 2.836 178.912 176.117 -0.068 0.000 1.117 5 I CA 1.492 62.732 61.300 -0.099 0.000 1.404 5 I CB -0.451 37.521 38.000 -0.047 0.000 1.071 5 I HN 0.364 nan 8.210 nan 0.000 0.419 6 A N -0.125 122.665 122.820 -0.049 0.000 1.929 6 A HA -0.210 4.117 4.320 0.011 0.000 0.216 6 A C 2.225 179.787 177.584 -0.037 0.000 1.176 6 A CA 1.230 53.248 52.037 -0.032 0.000 0.628 6 A CB -0.449 18.537 19.000 -0.024 0.000 0.816 6 A HN 0.417 nan 8.150 nan 0.000 0.444 7 Q N -0.443 119.325 119.800 -0.054 0.000 2.050 7 Q HA -0.209 4.138 4.340 0.011 0.000 0.202 7 Q C 2.387 178.354 176.000 -0.055 0.000 0.980 7 Q CA 1.777 57.549 55.803 -0.052 0.000 0.840 7 Q CB -0.255 28.446 28.738 -0.063 0.000 0.898 7 Q HN 0.834 nan 8.270 nan 0.000 0.424 8 R N 0.667 121.109 120.500 -0.097 0.000 2.115 8 R HA -0.083 4.264 4.340 0.011 0.000 0.230 8 R C 1.688 177.991 176.300 0.005 0.000 1.111 8 R CA 1.309 57.357 56.100 -0.086 0.000 0.976 8 R CB -0.228 29.903 30.300 -0.282 0.000 0.870 8 R HN 0.056 nan 8.270 nan 0.000 0.445 9 K N 0.704 121.105 120.400 0.001 0.000 2.148 9 K HA 0.008 4.335 4.320 0.011 0.000 0.204 9 K C 2.215 178.836 176.600 0.036 0.000 1.050 9 K CA 1.227 57.538 56.287 0.041 0.000 0.942 9 K CB -0.061 32.455 32.500 0.028 0.000 0.724 9 K HN 0.306 nan 8.250 nan 0.000 0.446 10 A N 1.206 124.035 122.820 0.015 0.000 1.898 10 A HA -0.113 4.214 4.320 0.011 0.000 0.216 10 A C 2.051 179.648 177.584 0.021 0.000 1.181 10 A CA 1.159 53.205 52.037 0.014 0.000 0.620 10 A CB -0.423 18.577 19.000 0.000 0.000 0.819 10 A HN 0.152 nan 8.150 nan 0.000 0.442 11 I N -0.492 120.089 120.570 0.019 0.000 2.252 11 I HA -0.214 3.963 4.170 0.011 0.000 0.245 11 I C 2.221 178.373 176.117 0.057 0.000 1.102 11 I CA 0.963 62.277 61.300 0.024 0.000 1.385 11 I CB -0.216 37.786 38.000 0.004 0.000 1.064 11 I HN 0.257 nan 8.210 nan 0.000 0.414 12 L N 0.482 121.760 121.223 0.092 0.000 2.156 12 L HA -0.178 4.169 4.340 0.011 0.000 0.208 12 L C 2.531 179.463 176.870 0.102 0.000 1.095 12 L CA 1.124 56.046 54.840 0.136 0.000 0.770 12 L CB -0.491 41.690 42.059 0.202 0.000 0.914 12 L HN 0.187 nan 8.230 nan 0.000 0.439 13 K N 0.244 120.688 120.400 0.072 0.000 2.057 13 K HA -0.214 4.113 4.320 0.011 0.000 0.207 13 K C 2.099 178.728 176.600 0.048 0.000 1.049 13 K CA 1.413 57.732 56.287 0.055 0.000 0.931 13 K CB 0.024 32.547 32.500 0.038 0.000 0.714 13 K HN 0.346 nan 8.250 nan 0.000 0.440 14 Q N -0.030 119.795 119.800 0.041 0.000 2.084 14 Q HA -0.151 4.196 4.340 0.011 0.000 0.202 14 Q C 2.246 178.271 176.000 0.041 0.000 0.978 14 Q CA 1.667 57.489 55.803 0.032 0.000 0.844 14 Q CB -0.111 28.640 28.738 0.023 0.000 0.898 14 Q HN 0.368 nan 8.270 nan 0.000 0.426 15 M N 0.050 119.685 119.600 0.058 0.000 2.117 15 M HA -0.133 4.353 4.480 0.011 0.000 0.262 15 M C 2.255 178.595 176.300 0.067 0.000 1.065 15 M CA 1.668 57.008 55.300 0.067 0.000 1.114 15 M CB -0.761 31.898 32.600 0.099 0.000 1.361 15 M HN 0.429 nan 8.290 nan 0.000 0.408 16 G N 0.187 109.032 108.800 0.076 0.000 2.446 16 G HA2 -0.234 3.733 3.960 0.011 0.000 0.217 16 G HA3 -0.234 3.733 3.960 0.011 0.000 0.217 16 G C 1.275 176.204 174.900 0.049 0.000 1.168 16 G CA 0.969 46.111 45.100 0.070 0.000 0.771 16 G HN 0.524 nan 8.290 nan 0.000 0.551 17 E N 0.568 120.792 120.200 0.039 0.000 2.110 17 E HA -0.024 4.333 4.350 0.011 0.000 0.193 17 E C 2.838 179.452 176.600 0.023 0.000 0.988 17 E CA 0.722 57.139 56.400 0.027 0.000 0.804 17 E CB -0.191 29.521 29.700 0.021 0.000 0.745 17 E HN 0.427 nan 8.360 nan 0.000 0.458 18 A N 1.160 123.996 122.820 0.026 0.000 2.019 18 A HA -0.164 4.163 4.320 0.011 0.000 0.219 18 A C 2.377 179.974 177.584 0.022 0.000 1.164 18 A CA 1.815 53.863 52.037 0.019 0.000 0.644 18 A CB -0.825 18.187 19.000 0.020 0.000 0.805 18 A HN 0.391 nan 8.150 nan 0.000 0.449 19 T N -2.673 111.900 114.554 0.032 0.000 3.067 19 T HA 0.018 4.375 4.350 0.011 0.000 0.261 19 T C 1.665 176.383 174.700 0.030 0.000 1.110 19 T CA 1.017 63.137 62.100 0.034 0.000 1.113 19 T CB -0.190 68.703 68.868 0.042 0.000 0.917 19 T HN 0.504 nan 8.240 nan 0.000 0.499 20 K N 1.725 122.141 120.400 0.026 0.000 2.009 20 K HA -0.053 4.274 4.320 0.011 0.000 0.210 20 K C -0.533 176.079 176.600 0.020 0.000 1.049 20 K CA 1.761 58.062 56.287 0.023 0.000 0.929 20 K CB -1.205 31.306 32.500 0.019 0.000 0.714 20 K HN 0.373 nan 8.250 nan 0.000 0.440 21 P HA -0.099 nan 4.420 nan 0.000 0.218 21 P C 1.322 178.635 177.300 0.021 0.000 1.149 21 P CA 1.122 64.226 63.100 0.006 0.000 0.817 21 P CB -0.010 31.682 31.700 -0.014 0.000 0.785 22 I N -0.381 120.206 120.570 0.028 0.000 2.202 22 I HA -0.224 3.952 4.170 0.011 0.000 0.242 22 I C 2.366 178.517 176.117 0.056 0.000 1.091 22 I CA 1.419 62.751 61.300 0.052 0.000 1.368 22 I CB -0.754 37.278 38.000 0.053 0.000 1.058 22 I HN -0.091 nan 8.210 nan 0.000 0.410 23 A N 0.676 123.521 122.820 0.043 0.000 1.933 23 A HA -0.177 4.150 4.320 0.011 0.000 0.218 23 A C 2.515 180.123 177.584 0.040 0.000 1.175 23 A CA 1.844 53.905 52.037 0.040 0.000 0.628 23 A CB -0.800 18.220 19.000 0.034 0.000 0.814 23 A HN 0.440 nan 8.150 nan 0.000 0.444 24 A N -0.741 122.102 122.820 0.037 0.000 1.933 24 A HA -0.092 4.235 4.320 0.011 0.000 0.218 24 A C 2.237 179.851 177.584 0.049 0.000 1.175 24 A CA 1.776 53.834 52.037 0.035 0.000 0.628 24 A CB -0.485 18.531 19.000 0.026 0.000 0.814 24 A HN 0.536 nan 8.150 nan 0.000 0.444 25 M N -0.708 118.931 119.600 0.066 0.000 2.132 25 M HA -0.045 4.442 4.480 0.011 0.000 0.263 25 M C 2.039 178.392 176.300 0.087 0.000 1.065 25 M CA 1.254 56.613 55.300 0.100 0.000 1.122 25 M CB -0.415 32.281 32.600 0.161 0.000 1.365 25 M HN 0.359 nan 8.290 nan 0.000 0.411 26 L N -0.221 121.046 121.223 0.074 0.000 2.131 26 L HA -0.221 4.126 4.340 0.011 0.000 0.210 26 L C 2.138 179.032 176.870 0.040 0.000 1.092 26 L CA 1.309 56.181 54.840 0.054 0.000 0.759 26 L CB -0.546 41.541 42.059 0.046 0.000 0.903 26 L HN 0.256 nan 8.230 nan 0.000 0.435 27 K N -0.267 120.156 120.400 0.038 0.000 2.432 27 K HA 0.047 4.373 4.320 0.011 0.000 0.196 27 K C 1.265 177.883 176.600 0.030 0.000 1.038 27 K CA 0.640 56.945 56.287 0.030 0.000 0.986 27 K CB 0.074 32.590 32.500 0.027 0.000 0.782 27 K HN 0.407 nan 8.250 nan 0.000 0.485 28 G N 1.462 110.285 108.800 0.039 0.000 2.143 28 G HA2 -0.283 3.684 3.960 0.011 0.000 0.249 28 G HA3 -0.283 3.684 3.960 0.011 0.000 0.249 28 G C 0.321 175.242 174.900 0.035 0.000 0.981 28 G CA 0.422 45.544 45.100 0.038 0.000 0.665 28 G HN 0.467 nan 8.290 nan 0.000 0.528 29 E N -0.247 119.974 120.200 0.034 0.000 2.474 29 E HA 0.505 4.862 4.350 0.011 0.000 0.195 29 E C 0.896 177.514 176.600 0.029 0.000 1.039 29 E CA 0.623 57.040 56.400 0.028 0.000 0.881 29 E CB 0.654 30.368 29.700 0.023 0.000 0.970 29 E HN 0.939 nan 8.360 nan 0.000 0.486 30 A N 1.298 124.141 122.820 0.039 0.000 2.520 30 A HA 0.484 4.811 4.320 0.011 0.000 0.298 30 A C -1.233 176.388 177.584 0.061 0.000 1.051 30 A CA -1.065 50.994 52.037 0.037 0.000 0.690 30 A CB 1.225 20.241 19.000 0.027 0.000 1.281 30 A HN -0.127 nan 8.150 nan 0.000 0.402 31 K N 1.578 122.013 120.400 0.059 0.000 2.202 31 K HA 0.188 4.515 4.320 0.011 0.000 0.264 31 K C 0.235 176.917 176.600 0.137 0.000 1.010 31 K CA -0.400 55.946 56.287 0.099 0.000 0.940 31 K CB 0.481 33.027 32.500 0.075 0.000 0.983 31 K HN 0.747 nan 8.250 nan 0.000 0.475 32 W N 3.704 125.005 121.300 0.003 0.000 2.293 32 W HA -0.030 4.632 4.660 0.003 0.000 0.342 32 W C -0.797 175.723 176.519 0.003 0.000 1.274 32 W CA 0.750 58.097 57.345 0.003 0.000 1.290 32 W CB 0.546 30.007 29.460 0.002 0.000 1.176 32 W HN 0.512 nan 8.180 nan 0.000 0.570 33 D N 5.127 124.957 120.400 -0.950 0.000 2.375 33 D HA -0.013 4.634 4.640 0.011 0.000 0.241 33 D C 0.753 176.341 176.300 -1.187 0.000 1.361 33 D CA -0.286 53.224 54.000 -0.818 0.000 0.995 33 D CB 1.356 41.929 40.800 -0.378 0.000 1.312 33 D HN 0.638 nan 8.370 nan 0.000 0.576 34 Q N 3.025 122.100 119.800 -1.208 0.000 2.135 34 Q HA -0.173 4.174 4.340 0.011 0.000 0.204 34 Q C 1.606 177.366 176.000 -0.400 0.000 0.981 34 Q CA 2.240 57.564 55.803 -0.798 0.000 0.856 34 Q CB 0.192 28.838 28.738 -0.153 0.000 0.902 34 Q HN 0.521 nan 8.270 nan 0.000 0.425 35 A N -0.225 122.419 122.820 -0.293 0.000 1.902 35 A HA -0.134 4.193 4.320 0.011 0.000 0.217 35 A C 2.232 179.714 177.584 -0.170 0.000 1.181 35 A CA 1.538 53.471 52.037 -0.173 0.000 0.623 35 A CB -0.789 18.133 19.000 -0.130 0.000 0.818 35 A HN 0.310 nan 8.150 nan 0.000 0.443 36 V N -0.365 119.418 119.914 -0.218 0.000 2.343 36 V HA -0.228 3.899 4.120 0.011 0.000 0.247 36 V C 2.571 178.577 176.094 -0.146 0.000 1.051 36 V CA 1.990 64.191 62.300 -0.164 0.000 1.036 36 V CB -0.672 31.048 31.823 -0.171 0.000 0.654 36 V HN 0.379 nan 8.190 nan 0.000 0.451 37 V N -0.738 119.045 119.914 -0.217 0.000 2.358 37 V HA -0.236 3.891 4.120 0.011 0.000 0.246 37 V C 2.573 178.633 176.094 -0.057 0.000 1.047 37 V CA 1.679 63.906 62.300 -0.122 0.000 1.035 37 V CB -0.622 31.112 31.823 -0.148 0.000 0.658 37 V HN 0.500 nan 8.190 nan 0.000 0.452 38 Q N 0.064 119.821 119.800 -0.072 0.000 2.124 38 Q HA -0.243 4.104 4.340 0.011 0.000 0.202 38 Q C 2.313 178.296 176.000 -0.027 0.000 0.977 38 Q CA 1.833 57.619 55.803 -0.030 0.000 0.850 38 Q CB -0.337 28.382 28.738 -0.033 0.000 0.901 38 Q HN 0.659 nan 8.270 nan 0.000 0.429 39 K N 0.123 120.496 120.400 -0.044 0.000 2.057 39 K HA -0.090 4.237 4.320 0.011 0.000 0.207 39 K C 2.195 178.783 176.600 -0.020 0.000 1.049 39 K CA 1.487 57.755 56.287 -0.032 0.000 0.931 39 K CB 0.095 32.570 32.500 -0.042 0.000 0.714 39 K HN -0.013 nan 8.250 nan 0.000 0.440 40 S N 1.239 116.927 115.700 -0.020 0.000 2.368 40 S HA -0.073 4.404 4.470 0.011 0.000 0.225 40 S C 1.860 176.464 174.600 0.006 0.000 1.030 40 S CA 1.139 59.337 58.200 -0.005 0.000 0.999 40 S CB -0.196 63.003 63.200 -0.002 0.000 0.844 40 S HN 0.262 nan 8.310 nan 0.000 0.459 41 L N 1.018 122.245 121.223 0.008 0.000 2.093 41 L HA -0.088 4.259 4.340 0.011 0.000 0.208 41 L C 2.742 179.618 176.870 0.011 0.000 1.085 41 L CA 1.073 55.922 54.840 0.016 0.000 0.755 41 L CB -0.640 41.432 42.059 0.023 0.000 0.904 41 L HN 0.316 nan 8.230 nan 0.000 0.435 42 A N 0.058 122.881 122.820 0.005 0.000 1.930 42 A HA -0.122 4.205 4.320 0.011 0.000 0.217 42 A C 2.538 180.124 177.584 0.002 0.000 1.175 42 A CA 1.592 53.630 52.037 0.002 0.000 0.627 42 A CB -0.591 18.407 19.000 -0.003 0.000 0.815 42 A HN 0.382 nan 8.150 nan 0.000 0.443 43 A N 0.040 122.862 122.820 0.003 0.000 1.873 43 A HA -0.068 4.259 4.320 0.011 0.000 0.215 43 A C 2.110 179.701 177.584 0.012 0.000 1.186 43 A CA 1.475 53.515 52.037 0.005 0.000 0.616 43 A CB -0.615 18.388 19.000 0.006 0.000 0.823 43 A HN 0.480 nan 8.150 nan 0.000 0.442 44 I N -0.185 120.396 120.570 0.019 0.000 2.163 44 I HA -0.319 3.858 4.170 0.011 0.000 0.243 44 I C 2.981 179.113 176.117 0.025 0.000 1.085 44 I CA 1.184 62.501 61.300 0.029 0.000 1.347 44 I CB -0.323 37.696 38.000 0.031 0.000 1.044 44 I HN 0.372 nan 8.210 nan 0.000 0.408 45 A N 0.411 123.241 122.820 0.016 0.000 1.877 45 A HA -0.227 4.100 4.320 0.011 0.000 0.216 45 A C 1.976 179.559 177.584 -0.000 0.000 1.186 45 A CA 2.020 54.064 52.037 0.011 0.000 0.620 45 A CB -0.593 18.412 19.000 0.008 0.000 0.822 45 A HN 0.345 nan 8.150 nan 0.000 0.443 46 D N 0.360 120.757 120.400 -0.004 0.000 2.117 46 D HA -0.123 4.523 4.640 0.011 0.000 0.197 46 D C 1.311 177.594 176.300 -0.028 0.000 0.987 46 D CA 1.427 55.418 54.000 -0.015 0.000 0.829 46 D CB -0.437 40.356 40.800 -0.012 0.000 0.961 46 D HN 0.390 nan 8.370 nan 0.000 0.460 47 D N 0.116 120.503 120.400 -0.021 0.000 2.144 47 D HA -0.059 4.588 4.640 0.011 0.000 0.199 47 D C 1.965 178.210 176.300 -0.091 0.000 0.984 47 D CA 0.706 54.684 54.000 -0.037 0.000 0.834 47 D CB -0.302 40.499 40.800 0.001 0.000 0.955 47 D HN 0.024 nan 8.370 nan 0.000 0.465 48 S N 0.144 115.813 115.700 -0.052 0.000 2.474 48 S HA -0.050 4.427 4.470 0.011 0.000 0.235 48 S C 1.652 176.166 174.600 -0.143 0.000 0.997 48 S CA 0.666 58.820 58.200 -0.077 0.000 0.949 48 S CB 0.121 63.367 63.200 0.078 0.000 0.766 48 S HN 0.276 nan 8.310 nan 0.000 0.517 49 K N 0.681 121.024 120.400 -0.094 0.000 2.361 49 K HA 0.156 4.483 4.320 0.011 0.000 0.196 49 K C 1.830 178.368 176.600 -0.103 0.000 1.039 49 K CA 0.468 56.708 56.287 -0.079 0.000 1.001 49 K CB 0.162 32.638 32.500 -0.041 0.000 0.795 49 K HN 0.188 nan 8.250 nan 0.000 0.495 50 K N 0.512 120.837 120.400 -0.125 0.000 2.202 50 K HA 0.094 4.421 4.320 0.011 0.000 0.201 50 K C 1.825 178.330 176.600 -0.157 0.000 1.051 50 K CA 0.395 56.616 56.287 -0.110 0.000 0.977 50 K CB 0.139 32.590 32.500 -0.082 0.000 0.792 50 K HN -0.016 nan 8.250 nan 0.000 0.469 51 L N 1.135 122.175 121.223 -0.305 0.000 2.127 51 L HA -0.144 4.203 4.340 0.011 0.000 0.211 51 L C -0.949 175.788 176.870 -0.222 0.000 1.089 51 L CA 1.267 55.873 54.840 -0.391 0.000 0.757 51 L CB -1.115 40.370 42.059 -0.958 0.000 0.899 51 L HN 0.054 nan 8.230 nan 0.000 0.434 52 P HA -0.167 nan 4.420 nan 0.000 0.221 52 P C 1.006 178.381 177.300 0.126 0.000 1.145 52 P CA 1.480 64.580 63.100 0.001 0.000 0.795 52 P CB 0.042 31.728 31.700 -0.024 0.000 0.775 53 A N -1.492 121.363 122.820 0.059 0.000 2.275 53 A HA 0.132 4.459 4.320 0.011 0.000 0.212 53 A C 1.354 178.981 177.584 0.072 0.000 1.201 53 A CA 0.384 52.461 52.037 0.067 0.000 0.843 53 A CB -0.827 18.184 19.000 0.019 0.000 0.873 53 A HN 0.153 nan 8.150 nan 0.000 0.492 54 L N -1.357 119.924 121.223 0.098 0.000 2.910 54 L HA 0.358 4.704 4.340 0.011 0.000 0.252 54 L C -0.647 176.092 176.870 -0.219 0.000 1.195 54 L CA 0.014 54.816 54.840 -0.063 0.000 1.003 54 L CB 0.132 42.083 42.059 -0.180 0.000 1.328 54 L HN 0.290 nan 8.230 nan 0.000 0.540 55 F N 1.869 121.925 119.950 0.178 0.000 2.471 55 F HA 0.355 4.888 4.527 0.011 0.000 0.318 55 F C -2.096 173.903 175.800 0.333 0.000 1.308 55 F CA -2.189 55.964 58.000 0.255 0.000 1.162 55 F CB 0.642 39.792 39.000 0.250 0.000 1.383 55 F HN -0.094 nan 8.300 nan 0.000 0.552 56 P HA 0.203 nan 4.420 nan 0.000 0.278 56 P C 0.458 177.691 177.300 -0.113 0.000 1.238 56 P CA -0.053 63.126 63.100 0.132 0.000 0.794 56 P CB 1.887 33.604 31.700 0.029 0.000 0.955 57 A N 3.062 125.665 122.820 -0.362 0.000 2.024 57 A HA -0.205 4.122 4.320 0.011 0.000 0.220 57 A C 1.393 178.670 177.584 -0.512 0.000 1.164 57 A CA 1.974 53.453 52.037 -0.930 0.000 0.643 57 A CB -1.393 17.263 19.000 -0.572 0.000 0.806 57 A HN 0.650 nan 8.150 nan 0.000 0.451 58 D N -0.459 119.788 120.400 -0.255 0.000 2.378 58 D HA -0.043 4.604 4.640 0.011 0.000 0.227 58 D C 1.201 177.423 176.300 -0.130 0.000 1.012 58 D CA 1.021 54.925 54.000 -0.161 0.000 0.905 58 D CB -0.373 40.370 40.800 -0.096 0.000 0.895 58 D HN 0.412 nan 8.370 nan 0.000 0.532 59 S N -0.353 115.260 115.700 -0.146 0.000 2.578 59 S HA 0.033 4.510 4.470 0.011 0.000 0.231 59 S C 1.461 176.039 174.600 -0.038 0.000 0.994 59 S CA -0.457 57.703 58.200 -0.066 0.000 0.956 59 S CB -0.239 62.944 63.200 -0.028 0.000 0.870 59 S HN 0.353 nan 8.310 nan 0.000 0.494 60 K N 1.266 121.585 120.400 -0.135 0.000 2.362 60 K HA -0.026 4.301 4.320 0.011 0.000 0.200 60 K C 1.055 177.664 176.600 0.015 0.000 1.046 60 K CA 1.540 57.810 56.287 -0.028 0.000 0.952 60 K CB -0.654 31.745 32.500 -0.168 0.000 0.753 60 K HN 0.411 nan 8.250 nan 0.000 0.466 61 T N -3.098 111.444 114.554 -0.019 0.000 3.275 61 T HA 0.320 4.677 4.350 0.011 0.000 0.265 61 T C 1.372 176.072 174.700 -0.001 0.000 0.978 61 T CA -0.302 61.796 62.100 -0.005 0.000 0.923 61 T CB 0.895 69.751 68.868 -0.019 0.000 1.126 61 T HN 0.234 nan 8.240 nan 0.000 0.538 62 G N 1.305 110.111 108.800 0.010 0.000 2.432 62 G HA2 0.301 4.268 3.960 0.011 0.000 0.219 62 G HA3 0.301 4.268 3.960 0.011 0.000 0.219 62 G C 1.425 176.331 174.900 0.009 0.000 1.135 62 G CA 0.356 45.460 45.100 0.006 0.000 0.767 62 G HN 1.319 nan 8.290 nan 0.000 0.550 63 G N 0.684 109.495 108.800 0.018 0.000 2.358 63 G HA2 -0.296 3.671 3.960 0.011 0.000 0.224 63 G HA3 -0.296 3.671 3.960 0.011 0.000 0.224 63 G C 0.613 175.525 174.900 0.020 0.000 1.073 63 G CA 0.831 45.941 45.100 0.017 0.000 0.635 63 G HN 0.939 nan 8.290 nan 0.000 0.509 64 D N 0.826 121.238 120.400 0.019 0.000 3.008 64 D HA 0.541 5.188 4.640 0.011 0.000 0.312 64 D C 0.163 176.481 176.300 0.030 0.000 1.361 64 D CA 0.454 54.466 54.000 0.020 0.000 0.858 64 D CB 0.335 41.142 40.800 0.012 0.000 1.098 64 D HN 0.457 nan 8.370 nan 0.000 0.482 65 T N -1.724 112.856 114.554 0.045 0.000 2.906 65 T HA 0.618 4.975 4.350 0.011 0.000 0.295 65 T C -0.122 174.627 174.700 0.082 0.000 1.061 65 T CA -0.366 61.774 62.100 0.067 0.000 1.000 65 T CB 1.617 70.535 68.868 0.084 0.000 1.103 65 T HN 0.035 nan 8.240 nan 0.000 0.486 66 A N 2.237 125.116 122.820 0.100 0.000 2.387 66 A HA 0.720 5.047 4.320 0.011 0.000 0.234 66 A C 1.149 178.813 177.584 0.132 0.000 1.253 66 A CA 0.248 52.340 52.037 0.092 0.000 0.894 66 A CB -0.439 18.599 19.000 0.063 0.000 0.963 66 A HN 1.155 nan 8.150 nan 0.000 0.508 67 A N 0.515 123.449 122.820 0.190 0.000 2.488 67 A HA 0.526 4.852 4.320 0.011 0.000 0.249 67 A C 0.152 177.826 177.584 0.151 0.000 1.083 67 A CA -0.053 52.119 52.037 0.225 0.000 0.768 67 A CB -0.166 19.051 19.000 0.361 0.000 1.017 67 A HN 0.467 nan 8.150 nan 0.000 0.496 68 L N 3.735 125.025 121.223 0.111 0.000 2.375 68 L HA 0.247 4.594 4.340 0.011 0.000 0.271 68 L C -1.424 175.494 176.870 0.079 0.000 1.107 68 L CA -1.773 53.121 54.840 0.091 0.000 0.806 68 L CB 1.095 43.198 42.059 0.074 0.000 1.146 68 L HN 0.503 nan 8.230 nan 0.000 0.447 69 P HA -0.155 nan 4.420 nan 0.000 0.222 69 P C 1.300 178.666 177.300 0.111 0.000 1.147 69 P CA 0.934 64.146 63.100 0.185 0.000 0.790 69 P CB 0.130 31.922 31.700 0.154 0.000 0.780 70 K N 0.255 120.696 120.400 0.068 0.000 2.160 70 K HA -0.178 4.149 4.320 0.011 0.000 0.206 70 K C 1.836 178.473 176.600 0.061 0.000 1.047 70 K CA 1.137 57.475 56.287 0.084 0.000 0.930 70 K CB -0.600 31.938 32.500 0.062 0.000 0.720 70 K HN 0.092 nan 8.250 nan 0.000 0.450 71 I N 0.302 120.761 120.570 -0.185 0.000 2.185 71 I HA -0.301 3.876 4.170 0.011 0.000 0.246 71 I C 1.494 177.116 176.117 -0.825 0.000 1.088 71 I CA 1.457 62.248 61.300 -0.849 0.000 1.347 71 I CB -0.305 36.757 38.000 -1.564 0.000 1.041 71 I HN 0.119 nan 8.210 nan 0.000 0.415 72 F N 0.443 120.320 119.950 -0.122 0.000 2.802 72 F HA -0.022 4.512 4.527 0.012 0.000 0.300 72 F C 2.074 177.864 175.800 -0.016 0.000 1.168 72 F CA 0.619 58.580 58.000 -0.066 0.000 1.433 72 F CB -0.497 38.481 39.000 -0.036 0.000 1.115 72 F HN 0.096 nan 8.300 nan 0.000 0.582 73 E N -1.017 119.222 120.200 0.066 0.000 2.481 73 E HA -0.009 4.348 4.350 0.011 0.000 0.198 73 E C 0.130 176.768 176.600 0.063 0.000 1.027 73 E CA 0.200 56.646 56.400 0.077 0.000 0.900 73 E CB 0.327 30.074 29.700 0.077 0.000 0.993 73 E HN 0.102 nan 8.360 nan 0.000 0.482 74 D N 0.022 120.446 120.400 0.040 0.000 3.078 74 D HA 0.053 4.700 4.640 0.011 0.000 0.363 74 D C 0.716 177.004 176.300 -0.020 0.000 1.391 74 D CA 0.033 54.074 54.000 0.068 0.000 0.754 74 D CB 0.547 41.470 40.800 0.206 0.000 1.238 74 D HN -0.159 nan 8.370 nan 0.000 0.500 75 K N 0.634 121.005 120.400 -0.047 0.000 2.097 75 K HA -0.002 4.325 4.320 0.011 0.000 0.206 75 K C 1.773 178.385 176.600 0.019 0.000 1.049 75 K CA 1.575 57.824 56.287 -0.063 0.000 0.933 75 K CB -0.049 32.455 32.500 0.007 0.000 0.717 75 K HN 0.159 nan 8.250 nan 0.000 0.442 76 A N 0.936 123.774 122.820 0.031 0.000 1.902 76 A HA -0.218 4.108 4.320 0.011 0.000 0.217 76 A C 2.116 179.713 177.584 0.022 0.000 1.181 76 A CA 1.991 54.049 52.037 0.034 0.000 0.623 76 A CB -0.583 18.437 19.000 0.034 0.000 0.818 76 A HN 0.408 nan 8.150 nan 0.000 0.443 77 K N -1.482 118.936 120.400 0.030 0.000 2.057 77 K HA -0.174 4.152 4.320 0.011 0.000 0.207 77 K C 1.861 178.444 176.600 -0.027 0.000 1.049 77 K CA 1.708 58.017 56.287 0.037 0.000 0.931 77 K CB -0.362 32.208 32.500 0.118 0.000 0.714 77 K HN 0.399 nan 8.250 nan 0.000 0.440 78 F N 2.470 122.211 119.950 -0.348 0.000 2.075 78 F HA -0.224 4.310 4.527 0.011 0.000 0.297 78 F C 1.665 177.256 175.800 -0.349 0.000 1.113 78 F CA 1.957 59.566 58.000 -0.652 0.000 1.218 78 F CB -0.319 38.046 39.000 -1.057 0.000 0.984 78 F HN 0.121 nan 8.300 nan 0.000 0.472 79 D N 0.486 120.844 120.400 -0.069 0.000 2.123 79 D HA -0.190 4.457 4.640 0.011 0.000 0.196 79 D C 1.794 178.061 176.300 -0.055 0.000 0.992 79 D CA 1.728 55.714 54.000 -0.024 0.000 0.833 79 D CB -0.627 40.211 40.800 0.063 0.000 0.954 79 D HN 0.363 nan 8.370 nan 0.000 0.455 80 D N -0.160 120.203 120.400 -0.062 0.000 2.264 80 D HA -0.083 4.564 4.640 0.011 0.000 0.208 80 D C 1.955 178.200 176.300 -0.092 0.000 0.966 80 D CA 0.037 54.008 54.000 -0.049 0.000 0.864 80 D CB -0.027 40.758 40.800 -0.026 0.000 0.933 80 D HN 0.111 nan 8.370 nan 0.000 0.499 81 L N -0.432 120.673 121.223 -0.198 0.000 2.156 81 L HA -0.024 4.323 4.340 0.011 0.000 0.208 81 L C 1.662 178.365 176.870 -0.277 0.000 1.095 81 L CA 1.095 55.782 54.840 -0.256 0.000 0.770 81 L CB -0.780 41.064 42.059 -0.357 0.000 0.914 81 L HN -0.038 nan 8.230 nan 0.000 0.439 82 F N -0.017 119.753 119.950 -0.301 0.000 2.206 82 F HA -0.051 4.482 4.527 0.011 0.000 0.298 82 F C 2.517 178.229 175.800 -0.147 0.000 1.090 82 F CA 1.021 58.872 58.000 -0.249 0.000 1.323 82 F CB -0.824 37.999 39.000 -0.294 0.000 1.028 82 F HN 0.097 nan 8.300 nan 0.000 0.492 83 A N -0.226 122.634 122.820 0.066 0.000 1.930 83 A HA -0.219 4.108 4.320 0.011 0.000 0.217 83 A C 2.256 179.844 177.584 0.007 0.000 1.175 83 A CA 1.767 53.820 52.037 0.028 0.000 0.627 83 A CB -0.696 18.310 19.000 0.010 0.000 0.815 83 A HN 0.352 nan 8.150 nan 0.000 0.443 84 K N -0.633 119.756 120.400 -0.018 0.000 2.057 84 K HA -0.133 4.194 4.320 0.011 0.000 0.207 84 K C 1.879 178.467 176.600 -0.020 0.000 1.049 84 K CA 1.575 57.846 56.287 -0.027 0.000 0.931 84 K CB -0.291 32.179 32.500 -0.050 0.000 0.714 84 K HN 0.332 nan 8.250 nan 0.000 0.440 85 L N 0.917 122.128 121.223 -0.020 0.000 2.093 85 L HA -0.018 4.329 4.340 0.011 0.000 0.208 85 L C 2.151 179.032 176.870 0.018 0.000 1.085 85 L CA 1.955 56.792 54.840 -0.004 0.000 0.755 85 L CB -0.652 41.409 42.059 0.003 0.000 0.904 85 L HN 0.239 nan 8.230 nan 0.000 0.435 86 A N -0.361 122.478 122.820 0.031 0.000 1.902 86 A HA -0.069 4.258 4.320 0.011 0.000 0.217 86 A C 2.442 180.033 177.584 0.012 0.000 1.181 86 A CA 1.722 53.773 52.037 0.023 0.000 0.623 86 A CB -1.147 17.864 19.000 0.019 0.000 0.818 86 A HN 0.557 nan 8.150 nan 0.000 0.443 87 A N -0.346 122.478 122.820 0.008 0.000 1.969 87 A HA 0.243 4.569 4.320 0.011 0.000 0.218 87 A C 2.441 180.027 177.584 0.004 0.000 1.169 87 A CA 1.819 53.858 52.037 0.004 0.000 0.635 87 A CB -0.827 18.173 19.000 0.001 0.000 0.810 87 A HN 0.965 nan 8.150 nan 0.000 0.445 88 A N -0.052 122.769 122.820 0.002 0.000 1.898 88 A HA 0.209 4.536 4.320 0.011 0.000 0.216 88 A C 2.483 180.072 177.584 0.009 0.000 1.181 88 A CA 1.897 53.935 52.037 0.002 0.000 0.620 88 A CB -0.951 18.046 19.000 -0.005 0.000 0.819 88 A HN 0.989 nan 8.150 nan 0.000 0.442 89 A N -1.130 121.697 122.820 0.012 0.000 1.930 89 A HA -0.040 4.287 4.320 0.011 0.000 0.217 89 A C 2.268 179.862 177.584 0.017 0.000 1.175 89 A CA 2.160 54.207 52.037 0.017 0.000 0.627 89 A CB -1.127 17.884 19.000 0.019 0.000 0.815 89 A HN 0.415 nan 8.150 nan 0.000 0.443 90 T N 0.194 114.756 114.554 0.013 0.000 2.821 90 T HA 0.017 4.374 4.350 0.011 0.000 0.267 90 T C 2.192 176.900 174.700 0.014 0.000 1.046 90 T CA 1.429 63.536 62.100 0.012 0.000 1.139 90 T CB -0.341 68.532 68.868 0.008 0.000 0.871 90 T HN 0.571 nan 8.240 nan 0.000 0.454 91 A N 1.312 124.139 122.820 0.012 0.000 1.930 91 A HA 0.268 4.594 4.320 0.011 0.000 0.217 91 A C 2.574 180.170 177.584 0.019 0.000 1.175 91 A CA 1.536 53.581 52.037 0.013 0.000 0.627 91 A CB -0.898 18.107 19.000 0.008 0.000 0.815 91 A HN 0.486 nan 8.150 nan 0.000 0.443 92 A N -0.601 122.232 122.820 0.022 0.000 2.067 92 A HA -0.161 4.166 4.320 0.011 0.000 0.219 92 A C 2.008 179.619 177.584 0.044 0.000 1.158 92 A CA 1.444 53.500 52.037 0.033 0.000 0.661 92 A CB -0.462 18.559 19.000 0.035 0.000 0.801 92 A HN 0.673 nan 8.150 nan 0.000 0.452 93 Q N -0.906 118.916 119.800 0.036 0.000 2.224 93 Q HA -0.070 4.277 4.340 0.011 0.000 0.203 93 Q C 2.052 178.077 176.000 0.042 0.000 0.970 93 Q CA 1.097 56.923 55.803 0.039 0.000 0.865 93 Q CB -0.236 28.517 28.738 0.026 0.000 0.922 93 Q HN 0.678 nan 8.270 nan 0.000 0.445 94 G N 0.280 109.100 108.800 0.033 0.000 2.492 94 G HA2 -0.159 3.808 3.960 0.011 0.000 0.214 94 G HA3 -0.159 3.808 3.960 0.011 0.000 0.214 94 G C 1.529 176.449 174.900 0.032 0.000 1.147 94 G CA 1.066 46.184 45.100 0.030 0.000 0.809 94 G HN 0.435 nan 8.290 nan 0.000 0.533 95 T N -1.383 113.190 114.554 0.032 0.000 3.051 95 T HA 0.307 4.664 4.350 0.011 0.000 0.255 95 T C 1.059 175.780 174.700 0.035 0.000 1.085 95 T CA -0.131 61.984 62.100 0.026 0.000 1.109 95 T CB -0.010 68.868 68.868 0.017 0.000 0.921 95 T HN 0.077 nan 8.240 nan 0.000 0.488 96 I N 2.904 123.513 120.570 0.065 0.000 2.287 96 I HA 0.327 4.504 4.170 0.011 0.000 0.290 96 I C 1.104 177.323 176.117 0.171 0.000 1.069 96 I CA -0.529 60.832 61.300 0.102 0.000 1.237 96 I CB 1.038 39.124 38.000 0.143 0.000 1.418 96 I HN 0.333 nan 8.210 nan 0.000 0.481 97 K N 3.348 123.815 120.400 0.111 0.000 2.440 97 K HA 0.266 4.593 4.320 0.011 0.000 0.207 97 K C -0.630 176.059 176.600 0.148 0.000 1.112 97 K CA -0.207 56.178 56.287 0.163 0.000 1.036 97 K CB 0.529 33.075 32.500 0.077 0.000 0.935 97 K HN 0.560 nan 8.250 nan 0.000 0.564 98 D N -0.634 119.629 120.400 -0.229 0.000 2.692 98 D HA -0.016 4.631 4.640 0.011 0.000 0.303 98 D C 0.222 175.652 176.300 -1.450 0.000 1.278 98 D CA -0.819 52.683 54.000 -0.830 0.000 0.852 98 D CB 0.904 41.451 40.800 -0.421 0.000 1.375 98 D HN -0.034 nan 8.370 nan 0.000 0.453 99 E N -0.304 118.957 120.200 -1.565 0.000 2.110 99 E HA -0.159 4.198 4.350 0.011 0.000 0.193 99 E C 1.875 178.201 176.600 -0.456 0.000 0.988 99 E CA 1.547 57.381 56.400 -0.943 0.000 0.804 99 E CB -0.250 29.121 29.700 -0.550 0.000 0.745 99 E HN 0.477 nan 8.360 nan 0.000 0.458 100 A N 0.633 123.232 122.820 -0.369 0.000 1.902 100 A HA -0.207 4.120 4.320 0.011 0.000 0.217 100 A C 2.341 179.823 177.584 -0.171 0.000 1.181 100 A CA 2.090 54.001 52.037 -0.211 0.000 0.623 100 A CB -0.743 18.157 19.000 -0.165 0.000 0.818 100 A HN 0.442 nan 8.150 nan 0.000 0.443 101 S N -0.312 115.272 115.700 -0.195 0.000 2.406 101 S HA -0.085 4.392 4.470 0.011 0.000 0.228 101 S C 1.810 176.363 174.600 -0.078 0.000 1.020 101 S CA 1.156 59.288 58.200 -0.112 0.000 0.965 101 S CB -0.608 62.542 63.200 -0.083 0.000 0.798 101 S HN 0.467 nan 8.310 nan 0.000 0.488 102 L N 1.791 122.943 121.223 -0.119 0.000 2.012 102 L HA -0.004 4.343 4.340 0.011 0.000 0.210 102 L C 2.217 179.083 176.870 -0.006 0.000 1.073 102 L CA 1.840 56.681 54.840 0.001 0.000 0.748 102 L CB -0.655 41.449 42.059 0.075 0.000 0.891 102 L HN 0.140 nan 8.230 nan 0.000 0.431 103 K N -0.505 119.869 120.400 -0.044 0.000 2.147 103 K HA -0.059 4.268 4.320 0.011 0.000 0.205 103 K C 2.021 178.608 176.600 -0.023 0.000 1.049 103 K CA 1.241 57.512 56.287 -0.026 0.000 0.936 103 K CB -0.332 32.144 32.500 -0.041 0.000 0.722 103 K HN 0.520 nan 8.250 nan 0.000 0.446 104 A N 1.244 124.044 122.820 -0.034 0.000 1.975 104 A HA -0.037 4.290 4.320 0.011 0.000 0.215 104 A C 1.555 179.131 177.584 -0.013 0.000 1.170 104 A CA 1.039 53.061 52.037 -0.025 0.000 0.656 104 A CB -0.005 18.975 19.000 -0.033 0.000 0.821 104 A HN 0.182 nan 8.150 nan 0.000 0.449 105 N N -0.993 117.702 118.700 -0.008 0.000 2.250 105 N HA 0.063 4.810 4.740 0.011 0.000 0.190 105 N C 1.190 176.707 175.510 0.013 0.000 1.116 105 N CA 0.206 53.258 53.050 0.003 0.000 0.881 105 N CB 0.249 38.739 38.487 0.006 0.000 1.006 105 N HN 0.375 nan 8.380 nan 0.000 0.491 106 I N 1.687 122.269 120.570 0.020 0.000 2.394 106 I HA -0.026 4.151 4.170 0.011 0.000 0.251 106 I C 2.076 178.203 176.117 0.016 0.000 1.136 106 I CA 0.769 62.086 61.300 0.028 0.000 1.425 106 I CB -0.627 37.400 38.000 0.044 0.000 1.079 106 I HN 0.062 nan 8.210 nan 0.000 0.425 107 G N -0.051 108.754 108.800 0.009 0.000 2.469 107 G HA2 -0.262 3.705 3.960 0.011 0.000 0.220 107 G HA3 -0.262 3.705 3.960 0.011 0.000 0.220 107 G C 1.740 176.638 174.900 -0.004 0.000 1.136 107 G CA 0.685 45.786 45.100 0.002 0.000 0.759 107 G HN 0.538 nan 8.290 nan 0.000 0.562 108 G N 0.132 108.930 108.800 -0.003 0.000 2.432 108 G HA2 -0.087 3.880 3.960 0.011 0.000 0.219 108 G HA3 -0.087 3.880 3.960 0.011 0.000 0.219 108 G C 1.705 176.599 174.900 -0.011 0.000 1.135 108 G CA 1.251 46.346 45.100 -0.008 0.000 0.767 108 G HN 0.362 nan 8.290 nan 0.000 0.550 109 V N 0.977 120.890 119.914 -0.003 0.000 2.256 109 V HA -0.032 4.095 4.120 0.011 0.000 0.240 109 V C 2.812 178.898 176.094 -0.013 0.000 1.036 109 V CA 1.240 63.538 62.300 -0.003 0.000 1.008 109 V CB -0.603 31.226 31.823 0.011 0.000 0.648 109 V HN 0.308 nan 8.190 nan 0.000 0.453 110 L N 0.875 122.095 121.223 -0.006 0.000 2.265 110 L HA -0.062 4.285 4.340 0.011 0.000 0.215 110 L C 2.535 179.386 176.870 -0.031 0.000 1.117 110 L CA 1.413 56.246 54.840 -0.011 0.000 0.782 110 L CB -1.156 40.906 42.059 0.005 0.000 0.914 110 L HN 0.517 nan 8.230 nan 0.000 0.441 111 G N -0.152 108.629 108.800 -0.032 0.000 2.471 111 G HA2 -0.219 3.748 3.960 0.011 0.000 0.219 111 G HA3 -0.219 3.748 3.960 0.011 0.000 0.219 111 G C 1.390 176.245 174.900 -0.074 0.000 1.125 111 G CA 0.282 45.356 45.100 -0.043 0.000 0.775 111 G HN 0.351 nan 8.290 nan 0.000 0.548 112 N N 0.144 118.793 118.700 -0.085 0.000 2.309 112 N HA -0.103 4.644 4.740 0.011 0.000 0.182 112 N C 2.168 177.555 175.510 -0.205 0.000 1.018 112 N CA 1.091 54.066 53.050 -0.125 0.000 0.876 112 N CB -0.253 38.170 38.487 -0.107 0.000 0.972 112 N HN 0.311 nan 8.380 nan 0.000 0.434 113 C N 1.094 120.271 119.300 -0.206 0.000 2.442 113 C HA -0.079 4.388 4.460 0.011 0.000 0.279 113 C C 2.706 177.372 174.990 -0.540 0.000 1.237 113 C CA 0.407 59.193 59.018 -0.387 0.000 1.722 113 C CB -0.951 26.672 27.740 -0.195 0.000 2.056 113 C HN 0.477 nan 8.230 nan 0.000 0.469 114 K N 1.123 121.388 120.400 -0.225 0.000 2.103 114 K HA -0.157 4.170 4.320 0.011 0.000 0.207 114 K C 2.161 178.701 176.600 -0.100 0.000 1.048 114 K CA 1.689 57.916 56.287 -0.099 0.000 0.930 114 K CB -0.216 32.269 32.500 -0.024 0.000 0.716 114 K HN 0.379 nan 8.250 nan 0.000 0.444 115 S N 0.178 115.806 115.700 -0.121 0.000 2.383 115 S HA -0.203 4.274 4.470 0.011 0.000 0.229 115 S C 2.078 176.630 174.600 -0.080 0.000 1.030 115 S CA 1.351 59.496 58.200 -0.092 0.000 1.002 115 S CB -0.408 62.739 63.200 -0.089 0.000 0.829 115 S HN 0.567 nan 8.310 nan 0.000 0.467 116 C N 1.230 120.453 119.300 -0.129 0.000 2.505 116 C HA 0.065 4.532 4.460 0.011 0.000 0.279 116 C C 2.298 177.361 174.990 0.122 0.000 1.316 116 C CA 0.426 59.446 59.018 0.003 0.000 1.720 116 C CB -1.384 26.229 27.740 -0.211 0.000 2.050 116 C HN 0.683 nan 8.230 nan 0.000 0.493 117 H N 0.232 119.316 119.070 0.023 0.000 2.352 117 H HA -0.146 4.416 4.556 0.010 0.000 0.299 117 H C 1.631 176.949 175.328 -0.017 0.000 1.097 117 H CA 1.676 57.743 56.048 0.031 0.000 1.311 117 H CB -0.055 29.721 29.762 0.023 0.000 1.377 117 H HN 0.496 nan 8.280 nan 0.000 0.504 118 D N 0.196 120.632 120.400 0.061 0.000 2.218 118 D HA -0.113 4.534 4.640 0.011 0.000 0.204 118 D C 1.303 177.520 176.300 -0.139 0.000 0.976 118 D CA 1.032 55.014 54.000 -0.029 0.000 0.853 118 D CB -0.104 40.667 40.800 -0.047 0.000 0.939 118 D HN 0.464 nan 8.370 nan 0.000 0.481 119 D N -1.404 118.827 120.400 -0.282 0.000 2.380 119 D HA 0.048 4.695 4.640 0.011 0.000 0.212 119 D C 0.889 176.742 176.300 -0.746 0.000 1.021 119 D CA 0.277 53.879 54.000 -0.663 0.000 0.884 119 D CB 0.269 40.322 40.800 -1.245 0.000 1.001 119 D HN 0.209 nan 8.370 nan 0.000 0.506 120 F N 0.057 120.015 119.950 0.014 0.000 2.798 120 F HA 0.303 4.837 4.527 0.011 0.000 0.328 120 F C 0.723 176.540 175.800 0.029 0.000 1.098 120 F CA -0.471 57.523 58.000 -0.010 0.000 1.172 120 F CB 0.797 39.807 39.000 0.017 0.000 1.072 120 F HN -0.344 nan 8.300 nan 0.000 0.555 121 R N 1.209 121.818 120.500 0.181 0.000 2.599 121 R HA 0.778 5.125 4.340 0.011 0.000 0.295 121 R C -0.384 175.948 176.300 0.053 0.000 0.963 121 R CA -0.696 55.478 56.100 0.124 0.000 0.883 121 R CB 1.556 31.903 30.300 0.078 0.000 1.171 121 R HN 0.058 nan 8.270 nan 0.000 0.450 122 A N 3.719 126.565 122.820 0.044 0.000 2.483 122 A HA 0.210 4.537 4.320 0.011 0.000 0.238 122 A C -0.323 177.262 177.584 0.002 0.000 1.070 122 A CA 0.137 52.188 52.037 0.023 0.000 0.770 122 A CB 0.375 19.392 19.000 0.030 0.000 1.008 122 A HN 0.772 nan 8.150 nan 0.000 0.497 123 K N 0.000 120.400 120.400 0.001 0.000 2.780 123 K HA 0.000 4.327 4.320 0.011 0.000 0.191 123 K CA 0.000 56.285 56.287 -0.004 0.000 0.838 123 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543