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 3fv5_1_A DATA FIRST_RESID 15 DATA SEQUENCE GLEPVRRRPG MYTDTTRPNH LGQEVIDNSV DEALAGHAKR VDVILHADQS DATA SEQUENCE LEVIDDGRGM PVDIHPEEGV PAVELILCRL XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XISVVNALSK RVEVNVRRDG QVYNIAFENG EKVQDLQVVG TCGKRNTGTS DATA SEQUENCE VHFWPDETFF DSPRFSVSRL THVLKAKAVL CPGVEITFKD EINNTEQRWC DATA SEQUENCE Y 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.953 3.960 -0.012 0.000 0.244 15 G C 0.000 174.854 174.900 -0.076 0.000 0.946 15 G CA 0.000 45.077 45.100 -0.039 0.000 0.502 16 L N 0.089 121.260 121.223 -0.087 0.000 2.640 16 L HA 0.236 4.569 4.340 -0.012 0.000 0.230 16 L C 2.206 178.988 176.870 -0.147 0.000 1.123 16 L CA 0.119 54.871 54.840 -0.147 0.000 0.900 16 L CB 0.188 42.166 42.059 -0.134 0.000 1.146 16 L HN 0.676 nan 8.230 nan 0.000 0.484 17 E N 1.311 121.460 120.200 -0.085 0.000 2.110 17 E HA -0.180 4.163 4.350 -0.012 0.000 0.193 17 E C -0.669 175.883 176.600 -0.081 0.000 0.988 17 E CA 1.210 57.574 56.400 -0.060 0.000 0.804 17 E CB -0.625 29.062 29.700 -0.021 0.000 0.745 17 E HN 0.440 nan 8.360 nan 0.000 0.458 18 P HA -0.109 nan 4.420 nan 0.000 0.218 18 P C 1.563 178.782 177.300 -0.134 0.000 1.149 18 P CA 1.007 64.075 63.100 -0.054 0.000 0.817 18 P CB 0.025 31.725 31.700 0.000 0.000 0.785 19 V N 0.778 120.450 119.914 -0.402 0.000 2.358 19 V HA -0.171 3.942 4.120 -0.012 0.000 0.246 19 V C 2.724 178.577 176.094 -0.403 0.000 1.047 19 V CA 1.781 63.678 62.300 -0.671 0.000 1.035 19 V CB -1.166 30.172 31.823 -0.809 0.000 0.658 19 V HN 0.068 nan 8.190 nan 0.000 0.452 20 R N -0.340 119.963 120.500 -0.329 0.000 2.148 20 R HA -0.029 4.304 4.340 -0.012 0.000 0.223 20 R C 2.495 178.740 176.300 -0.092 0.000 1.088 20 R CA 0.926 56.830 56.100 -0.326 0.000 0.985 20 R CB -0.236 30.010 30.300 -0.090 0.000 0.880 20 R HN 0.488 nan 8.270 nan 0.000 0.451 21 R N 0.233 120.707 120.500 -0.042 0.000 2.093 21 R HA 0.040 4.373 4.340 -0.012 0.000 0.224 21 R C 0.573 176.891 176.300 0.031 0.000 1.101 21 R CA 0.925 57.040 56.100 0.024 0.000 0.979 21 R CB 0.197 30.511 30.300 0.024 0.000 0.877 21 R HN 0.042 nan 8.270 nan 0.000 0.441 22 R N 0.389 120.907 120.500 0.031 0.000 2.644 22 R HA 0.180 4.513 4.340 -0.012 0.000 0.271 22 R C -2.172 174.181 176.300 0.087 0.000 1.687 22 R CA -1.257 54.878 56.100 0.058 0.000 1.655 22 R CB 1.372 31.719 30.300 0.079 0.000 1.285 22 R HN 0.062 nan 8.270 nan 0.000 0.643 23 P HA -0.159 nan 4.420 nan 0.000 0.218 23 P C 1.310 178.613 177.300 0.006 0.000 1.148 23 P CA 1.353 64.394 63.100 -0.099 0.000 0.822 23 P CB 0.284 31.775 31.700 -0.348 0.000 0.784 24 G N -0.577 108.211 108.800 -0.020 0.000 2.559 24 G HA2 -0.158 3.795 3.960 -0.012 0.000 0.216 24 G HA3 -0.158 3.795 3.960 -0.012 0.000 0.216 24 G C 1.358 176.224 174.900 -0.057 0.000 1.126 24 G CA 0.329 45.410 45.100 -0.032 0.000 0.778 24 G HN 0.134 nan 8.290 nan 0.000 0.543 25 M N -0.741 118.818 119.600 -0.069 0.000 2.595 25 M HA 0.249 4.722 4.480 -0.012 0.000 0.248 25 M C 1.025 177.038 176.300 -0.478 0.000 1.119 25 M CA 0.507 55.642 55.300 -0.276 0.000 1.079 25 M CB -0.367 32.011 32.600 -0.369 0.000 1.472 25 M HN 0.410 nan 8.290 nan 0.000 0.501 26 Y N -1.613 118.650 120.300 -0.062 0.000 2.423 26 Y HA 0.249 4.792 4.550 -0.012 0.000 0.257 26 Y C 1.085 176.995 175.900 0.016 0.000 1.087 26 Y CA -0.136 57.944 58.100 -0.034 0.000 1.258 26 Y CB 0.896 39.323 38.460 -0.056 0.000 1.237 26 Y HN 0.052 nan 8.280 nan 0.000 0.517 27 T N -0.936 113.685 114.554 0.112 0.000 2.739 27 T HA 0.188 4.531 4.350 -0.012 0.000 0.303 27 T C -2.119 172.568 174.700 -0.021 0.000 1.389 27 T CA -0.757 61.410 62.100 0.112 0.000 1.001 27 T CB 1.358 70.435 68.868 0.348 0.000 1.436 27 T HN -0.046 nan 8.240 nan 0.000 0.500 28 D N 1.073 121.434 120.400 -0.065 0.000 2.338 28 D HA 0.235 4.868 4.640 -0.012 0.000 0.255 28 D C 1.379 177.788 176.300 0.181 0.000 1.237 28 D CA 0.059 54.065 54.000 0.010 0.000 0.883 28 D CB 0.995 41.788 40.800 -0.012 0.000 1.087 28 D HN 0.554 nan 8.370 nan 0.000 0.485 29 T N -0.095 114.528 114.554 0.116 0.000 3.144 29 T HA -0.000 4.343 4.350 -0.012 0.000 0.249 29 T C 1.567 176.412 174.700 0.241 0.000 1.089 29 T CA 0.008 62.191 62.100 0.139 0.000 0.989 29 T CB -0.087 68.753 68.868 -0.046 0.000 0.992 29 T HN 0.268 nan 8.240 nan 0.000 0.540 30 T N 1.985 116.650 114.554 0.184 0.000 2.708 30 T HA 0.059 4.402 4.350 -0.012 0.000 0.266 30 T C 0.836 175.635 174.700 0.165 0.000 1.037 30 T CA 0.959 63.144 62.100 0.140 0.000 1.146 30 T CB -0.020 68.898 68.868 0.084 0.000 0.865 30 T HN 0.502 nan 8.240 nan 0.000 0.435 31 R N -0.396 120.201 120.500 0.162 0.000 2.734 31 R HA 0.259 4.592 4.340 -0.012 0.000 0.271 31 R C -2.563 173.572 176.300 -0.276 0.000 1.021 31 R CA -1.791 54.272 56.100 -0.061 0.000 0.893 31 R CB 1.119 31.360 30.300 -0.097 0.000 1.244 31 R HN -0.133 nan 8.270 nan 0.000 0.464 32 P HA -0.028 nan 4.420 nan 0.000 0.249 32 P C -0.036 177.048 177.300 -0.360 0.000 1.241 32 P CA 0.584 63.100 63.100 -0.972 0.000 0.781 32 P CB 0.118 30.997 31.700 -1.368 0.000 1.088 33 N N 0.122 118.713 118.700 -0.182 0.000 2.094 33 N HA -0.220 4.513 4.740 -0.012 0.000 0.191 33 N C 1.836 177.474 175.510 0.214 0.000 1.023 33 N CA 1.157 54.303 53.050 0.161 0.000 0.857 33 N CB -0.702 37.867 38.487 0.138 0.000 1.013 33 N HN 0.417 nan 8.380 nan 0.000 0.426 34 H N 0.677 119.803 119.070 0.094 0.000 2.421 34 H HA -0.063 4.487 4.556 -0.010 0.000 0.298 34 H C 1.966 177.357 175.328 0.104 0.000 1.087 34 H CA 0.724 56.829 56.048 0.095 0.000 1.330 34 H CB 0.244 30.061 29.762 0.092 0.000 1.388 34 H HN 0.059 nan 8.280 nan 0.000 0.526 35 L N 0.616 121.891 121.223 0.087 0.000 2.017 35 L HA -0.090 4.243 4.340 -0.012 0.000 0.208 35 L C 3.018 179.898 176.870 0.018 0.000 1.073 35 L CA 1.829 56.660 54.840 -0.015 0.000 0.745 35 L CB -1.203 40.927 42.059 0.118 0.000 0.894 35 L HN 0.397 nan 8.230 nan 0.000 0.432 36 G N -1.359 107.654 108.800 0.354 0.000 2.440 36 G HA2 -0.258 3.695 3.960 -0.012 0.000 0.218 36 G HA3 -0.258 3.695 3.960 -0.012 0.000 0.218 36 G C 1.357 176.311 174.900 0.091 0.000 1.154 36 G CA 0.561 45.885 45.100 0.373 0.000 0.767 36 G HN 0.481 nan 8.290 nan 0.000 0.552 37 Q N 0.415 120.222 119.800 0.012 0.000 2.124 37 Q HA -0.089 4.244 4.340 -0.012 0.000 0.202 37 Q C 2.256 178.187 176.000 -0.116 0.000 0.977 37 Q CA 1.265 57.035 55.803 -0.055 0.000 0.850 37 Q CB -0.322 28.391 28.738 -0.041 0.000 0.901 37 Q HN 0.638 nan 8.270 nan 0.000 0.429 38 E N 0.580 120.652 120.200 -0.212 0.000 2.072 38 E HA -0.117 4.226 4.350 -0.012 0.000 0.191 38 E C 2.251 178.771 176.600 -0.133 0.000 0.985 38 E CA 1.281 57.557 56.400 -0.208 0.000 0.801 38 E CB 0.032 29.562 29.700 -0.283 0.000 0.750 38 E HN 0.118 nan 8.360 nan 0.000 0.452 39 V N 1.558 121.399 119.914 -0.122 0.000 2.307 39 V HA -0.249 3.864 4.120 -0.012 0.000 0.245 39 V C 2.307 178.384 176.094 -0.028 0.000 1.045 39 V CA 1.457 63.716 62.300 -0.068 0.000 1.024 39 V CB -0.459 31.357 31.823 -0.013 0.000 0.651 39 V HN 0.241 nan 8.190 nan 0.000 0.449 40 I N 0.397 120.955 120.570 -0.020 0.000 2.194 40 I HA -0.287 3.876 4.170 -0.012 0.000 0.246 40 I C 2.357 178.454 176.117 -0.034 0.000 1.093 40 I CA 1.769 63.053 61.300 -0.026 0.000 1.355 40 I CB -0.554 37.419 38.000 -0.045 0.000 1.046 40 I HN 0.323 nan 8.210 nan 0.000 0.413 41 D N 0.734 121.106 120.400 -0.046 0.000 2.123 41 D HA -0.181 4.452 4.640 -0.012 0.000 0.196 41 D C 1.920 178.202 176.300 -0.029 0.000 0.992 41 D CA 1.172 55.148 54.000 -0.041 0.000 0.833 41 D CB -0.475 40.296 40.800 -0.049 0.000 0.954 41 D HN 0.385 nan 8.370 nan 0.000 0.455 42 N N 0.139 118.820 118.700 -0.032 0.000 2.188 42 N HA -0.067 4.666 4.740 -0.012 0.000 0.184 42 N C 1.865 177.372 175.510 -0.004 0.000 1.018 42 N CA 0.568 53.606 53.050 -0.021 0.000 0.858 42 N CB -0.048 38.421 38.487 -0.030 0.000 0.989 42 N HN 0.006 nan 8.380 nan 0.000 0.426 43 S N 0.653 116.352 115.700 -0.001 0.000 2.356 43 S HA -0.050 4.413 4.470 -0.012 0.000 0.223 43 S C 2.256 176.864 174.600 0.014 0.000 1.032 43 S CA 0.624 58.832 58.200 0.013 0.000 1.005 43 S CB -0.136 63.074 63.200 0.016 0.000 0.867 43 S HN 0.067 nan 8.310 nan 0.000 0.449 44 V N 2.346 122.260 119.914 0.000 0.000 2.392 44 V HA -0.189 3.924 4.120 -0.012 0.000 0.249 44 V C 2.018 178.115 176.094 0.005 0.000 1.059 44 V CA 1.782 64.081 62.300 -0.002 0.000 1.051 44 V CB -0.729 31.082 31.823 -0.020 0.000 0.658 44 V HN 0.385 nan 8.190 nan 0.000 0.455 45 D N -0.356 120.047 120.400 0.005 0.000 2.123 45 D HA -0.153 4.480 4.640 -0.012 0.000 0.196 45 D C 2.288 178.612 176.300 0.040 0.000 0.992 45 D CA 0.980 54.988 54.000 0.013 0.000 0.833 45 D CB -0.188 40.616 40.800 0.008 0.000 0.954 45 D HN 0.357 nan 8.370 nan 0.000 0.455 46 E N 0.305 120.538 120.200 0.054 0.000 2.153 46 E HA -0.085 4.258 4.350 -0.012 0.000 0.194 46 E C 1.960 178.617 176.600 0.096 0.000 0.988 46 E CA 0.678 57.142 56.400 0.106 0.000 0.811 46 E CB -0.095 29.657 29.700 0.087 0.000 0.746 46 E HN 0.227 nan 8.360 nan 0.000 0.466 47 A N 0.706 123.555 122.820 0.049 0.000 1.872 47 A HA -0.074 4.239 4.320 -0.012 0.000 0.214 47 A C 2.355 179.937 177.584 -0.003 0.000 1.187 47 A CA 0.750 52.802 52.037 0.026 0.000 0.614 47 A CB -0.618 18.396 19.000 0.024 0.000 0.826 47 A HN 0.198 nan 8.150 nan 0.000 0.442 48 L N -0.618 120.604 121.223 -0.002 0.000 2.131 48 L HA -0.181 4.152 4.340 -0.012 0.000 0.210 48 L C 2.835 179.682 176.870 -0.039 0.000 1.092 48 L CA 0.969 55.799 54.840 -0.017 0.000 0.759 48 L CB -0.376 41.677 42.059 -0.010 0.000 0.903 48 L HN 0.435 nan 8.230 nan 0.000 0.435 49 A N -0.597 122.204 122.820 -0.030 0.000 2.206 49 A HA 0.211 4.524 4.320 -0.012 0.000 0.211 49 A C 1.756 179.132 177.584 -0.346 0.000 1.158 49 A CA 0.899 52.887 52.037 -0.082 0.000 0.761 49 A CB -0.428 18.634 19.000 0.103 0.000 0.801 49 A HN 0.544 nan 8.150 nan 0.000 0.473 50 G N -2.136 106.503 108.800 -0.268 0.000 2.141 50 G HA2 -0.225 3.728 3.960 -0.012 0.000 0.231 50 G HA3 -0.225 3.728 3.960 -0.012 0.000 0.231 50 G C 0.601 175.302 174.900 -0.332 0.000 0.984 50 G CA 0.502 45.425 45.100 -0.296 0.000 0.660 50 G HN 0.624 nan 8.290 nan 0.000 0.525 51 H N -0.378 118.699 119.070 0.011 0.000 2.506 51 H HA 0.505 5.070 4.556 0.015 0.000 0.289 51 H C 1.781 177.118 175.328 0.016 0.000 1.009 51 H CA 0.936 56.992 56.048 0.013 0.000 1.303 51 H CB 0.272 30.040 29.762 0.011 0.000 1.453 51 H HN 0.695 nan 8.280 nan 0.000 0.526 52 A N 1.610 124.506 122.820 0.126 0.000 2.309 52 A HA 0.331 4.644 4.320 -0.012 0.000 0.298 52 A C 0.790 178.405 177.584 0.052 0.000 1.165 52 A CA -0.403 51.683 52.037 0.082 0.000 0.821 52 A CB 0.960 20.003 19.000 0.072 0.000 1.102 52 A HN 0.248 nan 8.150 nan 0.000 0.500 53 K N 0.539 120.968 120.400 0.048 0.000 2.380 53 K HA 0.151 4.464 4.320 -0.012 0.000 0.198 53 K C 0.401 177.028 176.600 0.044 0.000 1.070 53 K CA 0.267 56.578 56.287 0.040 0.000 1.040 53 K CB 0.762 33.283 32.500 0.035 0.000 0.903 53 K HN 0.693 nan 8.250 nan 0.000 0.549 54 R N 0.886 121.415 120.500 0.048 0.000 2.584 54 R HA 0.324 4.657 4.340 -0.012 0.000 0.276 54 R C -1.885 174.447 176.300 0.053 0.000 1.046 54 R CA -0.423 55.709 56.100 0.052 0.000 0.906 54 R CB 2.033 32.360 30.300 0.045 0.000 1.215 54 R HN -0.192 nan 8.270 nan 0.000 0.449 55 V N 4.049 124.000 119.914 0.062 0.000 2.443 55 V HA 0.377 4.490 4.120 -0.012 0.000 0.293 55 V C -0.970 175.167 176.094 0.072 0.000 1.021 55 V CA -0.805 61.529 62.300 0.057 0.000 0.848 55 V CB 1.828 33.679 31.823 0.045 0.000 0.998 55 V HN 0.749 nan 8.190 nan 0.000 0.424 56 D N 3.690 124.125 120.400 0.059 0.000 2.278 56 D HA 0.569 5.202 4.640 -0.012 0.000 0.245 56 D C -0.725 175.609 176.300 0.055 0.000 1.052 56 D CA -0.204 53.835 54.000 0.065 0.000 0.834 56 D CB 2.882 43.705 40.800 0.037 0.000 1.194 56 D HN 0.249 nan 8.370 nan 0.000 0.481 57 V N 3.016 122.988 119.914 0.098 0.000 2.555 57 V HA 0.495 4.608 4.120 -0.012 0.000 0.302 57 V C 0.103 176.266 176.094 0.114 0.000 1.038 57 V CA -0.707 61.645 62.300 0.086 0.000 0.887 57 V CB 1.892 33.765 31.823 0.084 0.000 0.991 57 V HN 0.395 nan 8.190 nan 0.000 0.434 58 I N 5.218 125.768 120.570 -0.033 0.000 2.447 58 I HA 0.369 4.532 4.170 -0.012 0.000 0.287 58 I C -0.986 174.998 176.117 -0.222 0.000 1.023 58 I CA -0.693 60.501 61.300 -0.176 0.000 1.083 58 I CB 1.966 39.760 38.000 -0.343 0.000 1.245 58 I HN 0.393 nan 8.210 nan 0.000 0.434 59 L N 7.380 128.498 121.223 -0.174 0.000 2.261 59 L HA 0.390 4.723 4.340 -0.012 0.000 0.289 59 L C -0.088 176.643 176.870 -0.232 0.000 1.059 59 L CA 0.222 54.950 54.840 -0.187 0.000 0.816 59 L CB -0.100 41.944 42.059 -0.024 0.000 1.191 59 L HN 0.459 nan 8.230 nan 0.000 0.431 60 H N 3.521 122.472 119.070 -0.199 0.000 2.546 60 H HA 0.252 4.800 4.556 -0.012 0.000 0.365 60 H C 0.904 176.204 175.328 -0.045 0.000 1.220 60 H CA 0.090 56.071 56.048 -0.111 0.000 1.386 60 H CB 1.430 31.142 29.762 -0.084 0.000 1.510 60 H HN 0.815 nan 8.280 nan 0.000 0.591 61 A N 1.612 124.499 122.820 0.113 0.000 2.024 61 A HA -0.197 4.116 4.320 -0.012 0.000 0.220 61 A C 1.410 179.060 177.584 0.110 0.000 1.164 61 A CA 1.768 53.854 52.037 0.081 0.000 0.643 61 A CB -0.420 18.623 19.000 0.071 0.000 0.806 61 A HN 0.766 nan 8.150 nan 0.000 0.451 62 D N -1.815 118.678 120.400 0.156 0.000 2.319 62 D HA 0.044 4.677 4.640 -0.012 0.000 0.230 62 D C 0.391 176.788 176.300 0.163 0.000 1.094 62 D CA 0.280 54.383 54.000 0.172 0.000 0.856 62 D CB -0.240 40.710 40.800 0.250 0.000 0.915 62 D HN 0.304 nan 8.370 nan 0.000 0.517 63 Q N -0.683 119.195 119.800 0.131 0.000 2.460 63 Q HA -0.183 4.150 4.340 -0.012 0.000 0.248 63 Q C -0.273 175.797 176.000 0.116 0.000 0.847 63 Q CA 1.115 57.013 55.803 0.159 0.000 1.214 63 Q CB -2.703 26.144 28.738 0.180 0.000 1.523 63 Q HN 0.673 nan 8.270 nan 0.000 0.602 64 S N -0.458 115.186 115.700 -0.093 0.000 2.617 64 S HA 0.666 5.129 4.470 -0.012 0.000 0.269 64 S C 0.042 174.346 174.600 -0.493 0.000 1.292 64 S CA -0.916 57.007 58.200 -0.461 0.000 1.010 64 S CB 2.132 64.594 63.200 -1.230 0.000 0.944 64 S HN 0.263 nan 8.310 nan 0.000 0.536 65 L N 0.989 121.715 121.223 -0.829 0.000 2.346 65 L HA 0.625 4.958 4.340 -0.012 0.000 0.274 65 L C -0.478 176.012 176.870 -0.634 0.000 1.007 65 L CA -0.301 54.054 54.840 -0.808 0.000 0.818 65 L CB 1.788 43.197 42.059 -1.084 0.000 1.284 65 L HN 0.985 nan 8.230 nan 0.000 0.424 66 E N 3.408 123.346 120.200 -0.436 0.000 2.210 66 E HA 0.638 4.981 4.350 -0.012 0.000 0.266 66 E C -1.938 174.587 176.600 -0.125 0.000 0.883 66 E CA -0.704 55.483 56.400 -0.356 0.000 0.761 66 E CB 1.905 31.307 29.700 -0.497 0.000 1.156 66 E HN 0.456 nan 8.360 nan 0.000 0.412 67 V N 6.028 125.933 119.914 -0.014 0.000 2.588 67 V HA 0.512 4.625 4.120 -0.012 0.000 0.304 67 V C -0.327 175.788 176.094 0.036 0.000 1.042 67 V CA -0.620 61.692 62.300 0.021 0.000 0.877 67 V CB 1.522 33.379 31.823 0.056 0.000 0.996 67 V HN 0.630 nan 8.190 nan 0.000 0.425 68 I N 4.216 124.804 120.570 0.031 0.000 2.533 68 I HA 0.585 4.748 4.170 -0.012 0.000 0.290 68 I C -1.133 175.009 176.117 0.041 0.000 1.056 68 I CA -0.513 60.811 61.300 0.040 0.000 1.057 68 I CB 2.363 40.384 38.000 0.035 0.000 1.240 68 I HN 0.821 nan 8.210 nan 0.000 0.423 69 D N 2.353 122.780 120.400 0.045 0.000 2.477 69 D HA 0.375 5.008 4.640 -0.012 0.000 0.234 69 D C -0.731 175.598 176.300 0.048 0.000 1.048 69 D CA -0.697 53.330 54.000 0.045 0.000 0.959 69 D CB 1.486 42.312 40.800 0.044 0.000 1.408 69 D HN 0.491 nan 8.370 nan 0.000 0.496 70 D N -0.033 120.397 120.400 0.049 0.000 2.722 70 D HA 0.259 4.892 4.640 -0.012 0.000 0.239 70 D C 0.802 177.137 176.300 0.058 0.000 1.249 70 D CA -0.666 53.364 54.000 0.050 0.000 0.830 70 D CB 0.013 40.841 40.800 0.046 0.000 1.025 70 D HN 0.462 nan 8.370 nan 0.000 0.486 71 G N 0.338 109.174 108.800 0.059 0.000 2.546 71 G HA2 0.089 4.042 3.960 -0.012 0.000 0.239 71 G HA3 0.089 4.042 3.960 -0.012 0.000 0.239 71 G C 0.854 175.775 174.900 0.034 0.000 1.476 71 G CA -0.799 44.343 45.100 0.070 0.000 1.064 71 G HN 0.137 nan 8.290 nan 0.000 0.561 72 R N -0.439 120.049 120.500 -0.021 0.000 2.236 72 R HA 0.254 4.587 4.340 -0.012 0.000 0.208 72 R C 1.114 177.396 176.300 -0.031 0.000 1.036 72 R CA 0.712 56.772 56.100 -0.066 0.000 1.001 72 R CB -0.215 29.961 30.300 -0.207 0.000 0.896 72 R HN 0.915 nan 8.270 nan 0.000 0.464 73 G N 1.385 110.177 108.800 -0.013 0.000 3.019 73 G HA2 -0.243 3.710 3.960 -0.012 0.000 0.686 73 G HA3 -0.243 3.710 3.960 -0.012 0.000 0.686 73 G C -0.234 174.651 174.900 -0.026 0.000 1.056 73 G CA -0.855 44.248 45.100 0.004 0.000 0.774 73 G HN 0.034 nan 8.290 nan 0.000 0.583 74 M N 3.023 122.613 119.600 -0.017 0.000 2.245 74 M HA 0.091 4.564 4.480 -0.012 0.000 0.335 74 M C -1.608 174.651 176.300 -0.069 0.000 1.155 74 M CA -0.468 54.811 55.300 -0.036 0.000 1.055 74 M CB 0.111 32.702 32.600 -0.016 0.000 1.670 74 M HN 0.343 nan 8.290 nan 0.000 0.447 75 P HA -0.014 nan 4.420 nan 0.000 0.267 75 P C 0.309 177.533 177.300 -0.126 0.000 1.205 75 P CA -0.024 63.016 63.100 -0.099 0.000 0.765 75 P CB 0.380 32.031 31.700 -0.081 0.000 0.828 76 V N -0.892 118.900 119.914 -0.203 0.000 3.556 76 V HA 0.234 4.347 4.120 -0.012 0.000 0.287 76 V C 0.293 176.284 176.094 -0.172 0.000 1.422 76 V CA 0.136 62.277 62.300 -0.265 0.000 1.038 76 V CB -0.345 31.084 31.823 -0.656 0.000 0.850 76 V HN 0.187 nan 8.190 nan 0.000 0.437 77 D N 1.439 121.773 120.400 -0.111 0.000 2.357 77 D HA 0.431 5.064 4.640 -0.012 0.000 0.242 77 D C 0.017 176.318 176.300 0.001 0.000 1.153 77 D CA 0.019 53.995 54.000 -0.041 0.000 0.918 77 D CB 1.363 42.158 40.800 -0.009 0.000 1.181 77 D HN 0.263 nan 8.370 nan 0.000 0.435 78 I N 1.599 122.182 120.570 0.021 0.000 2.325 78 I HA 0.050 4.213 4.170 -0.012 0.000 0.291 78 I C 0.342 176.503 176.117 0.074 0.000 1.019 78 I CA -0.409 60.916 61.300 0.042 0.000 1.302 78 I CB 0.529 38.543 38.000 0.024 0.000 1.401 78 I HN 0.239 nan 8.210 nan 0.000 0.485 79 H N 8.569 127.632 119.070 -0.012 0.000 2.562 79 H HA 0.326 4.866 4.556 -0.027 0.000 0.352 79 H C -2.362 172.962 175.328 -0.006 0.000 1.125 79 H CA -1.614 54.428 56.048 -0.010 0.000 1.379 79 H CB 1.063 30.818 29.762 -0.012 0.000 1.464 79 H HN 0.268 nan 8.280 nan 0.000 0.563 80 P HA 0.000 nan 4.420 nan 0.000 0.265 80 P C -0.247 176.949 177.300 -0.173 0.000 1.193 80 P CA 0.774 63.696 63.100 -0.297 0.000 0.765 80 P CB 0.468 31.957 31.700 -0.351 0.000 0.823 81 E N -1.063 119.098 120.200 -0.065 0.000 4.317 81 E HA -0.132 4.211 4.350 -0.012 0.000 0.160 81 E C -0.048 176.563 176.600 0.018 0.000 0.854 81 E CA 0.743 57.139 56.400 -0.007 0.000 2.669 81 E CB -1.151 28.566 29.700 0.028 0.000 1.533 81 E HN 0.523 nan 8.360 nan 0.000 0.635 82 E N 0.058 120.281 120.200 0.039 0.000 2.313 82 E HA 0.379 4.722 4.350 -0.012 0.000 0.272 82 E C 0.804 177.421 176.600 0.029 0.000 1.038 82 E CA 0.684 57.112 56.400 0.046 0.000 0.863 82 E CB 1.286 31.032 29.700 0.076 0.000 1.060 82 E HN 0.369 nan 8.360 nan 0.000 0.402 83 G N 0.649 109.464 108.800 0.025 0.000 3.277 83 G HA2 0.228 4.181 3.960 -0.012 0.000 0.243 83 G HA3 0.228 4.181 3.960 -0.012 0.000 0.243 83 G C -0.194 174.720 174.900 0.024 0.000 1.107 83 G CA 0.060 45.171 45.100 0.020 0.000 0.771 83 G HN 0.262 nan 8.290 nan 0.000 0.544 84 V N -0.316 119.617 119.914 0.031 0.000 2.925 84 V HA 0.693 4.806 4.120 -0.012 0.000 0.311 84 V C -2.741 173.373 176.094 0.034 0.000 1.104 84 V CA -2.446 59.873 62.300 0.033 0.000 0.954 84 V CB 2.988 34.834 31.823 0.039 0.000 1.022 84 V HN -0.049 nan 8.190 nan 0.000 0.427 85 P HA 0.211 nan 4.420 nan 0.000 0.266 85 P C 0.602 177.912 177.300 0.016 0.000 1.195 85 P CA 0.720 63.829 63.100 0.015 0.000 0.768 85 P CB 0.914 32.618 31.700 0.007 0.000 0.838 86 A N 3.685 126.504 122.820 -0.002 0.000 1.903 86 A HA -0.223 4.090 4.320 -0.012 0.000 0.219 86 A C 2.183 179.762 177.584 -0.008 0.000 1.191 86 A CA 2.358 54.386 52.037 -0.014 0.000 0.638 86 A CB -1.712 17.263 19.000 -0.041 0.000 0.823 86 A HN 0.474 nan 8.150 nan 0.000 0.451 87 V N 0.085 119.995 119.914 -0.006 0.000 2.392 87 V HA -0.287 3.826 4.120 -0.012 0.000 0.249 87 V C 2.311 178.451 176.094 0.077 0.000 1.059 87 V CA 2.972 65.286 62.300 0.023 0.000 1.051 87 V CB -0.476 31.365 31.823 0.030 0.000 0.658 87 V HN 0.795 nan 8.190 nan 0.000 0.455 88 E N -0.817 119.448 120.200 0.109 0.000 2.106 88 E HA -0.174 4.169 4.350 -0.012 0.000 0.192 88 E C 2.167 178.817 176.600 0.083 0.000 0.984 88 E CA 1.249 57.760 56.400 0.186 0.000 0.806 88 E CB -0.047 29.754 29.700 0.167 0.000 0.750 88 E HN 0.516 nan 8.360 nan 0.000 0.458 89 L N 0.872 122.117 121.223 0.037 0.000 2.056 89 L HA -0.142 4.191 4.340 -0.012 0.000 0.207 89 L C 2.417 179.266 176.870 -0.033 0.000 1.078 89 L CA 1.375 56.216 54.840 0.003 0.000 0.749 89 L CB -1.023 41.036 42.059 -0.000 0.000 0.901 89 L HN 0.320 nan 8.230 nan 0.000 0.433 90 I N -0.792 119.755 120.570 -0.038 0.000 2.264 90 I HA -0.314 3.849 4.170 -0.012 0.000 0.248 90 I C 2.339 178.390 176.117 -0.110 0.000 1.111 90 I CA 0.886 62.148 61.300 -0.063 0.000 1.382 90 I CB -0.144 37.826 38.000 -0.051 0.000 1.060 90 I HN 0.211 nan 8.210 nan 0.000 0.418 91 L N -0.593 120.539 121.223 -0.152 0.000 2.270 91 L HA -0.102 4.231 4.340 -0.012 0.000 0.210 91 L C 2.013 178.677 176.870 -0.344 0.000 1.104 91 L CA 1.445 56.087 54.840 -0.331 0.000 0.804 91 L CB -0.554 41.128 42.059 -0.628 0.000 0.937 91 L HN 0.404 nan 8.230 nan 0.000 0.450 92 C N -1.765 117.413 119.300 -0.203 0.000 3.230 92 C HA 0.194 4.647 4.460 -0.012 0.000 0.300 92 C C 1.500 176.437 174.990 -0.088 0.000 1.292 92 C CA -0.582 58.353 59.018 -0.138 0.000 1.707 92 C CB 0.302 28.026 27.740 -0.027 0.000 2.181 92 C HN 0.236 nan 8.230 nan 0.000 0.655 93 R N 1.518 121.972 120.500 -0.076 0.000 2.229 93 R HA 0.502 4.835 4.340 -0.012 0.000 0.328 93 R C -0.367 175.895 176.300 -0.064 0.000 1.009 93 R CA -0.346 55.721 56.100 -0.054 0.000 0.864 93 R CB 0.401 30.680 30.300 -0.035 0.000 1.085 93 R HN 0.161 nan 8.270 nan 0.000 0.453 117 S N -0.320 115.284 115.700 -0.161 0.000 2.423 117 S HA -0.070 4.393 4.470 -0.012 0.000 0.231 117 S C 1.580 176.066 174.600 -0.192 0.000 1.014 117 S CA 1.212 59.300 58.200 -0.187 0.000 0.965 117 S CB -0.323 62.784 63.200 -0.155 0.000 0.785 117 S HN 0.273 nan 8.310 nan 0.000 0.495 118 V N 1.648 121.464 119.914 -0.164 0.000 2.427 118 V HA -0.099 4.014 4.120 -0.012 0.000 0.248 118 V C 2.619 178.622 176.094 -0.152 0.000 1.051 118 V CA 1.399 63.600 62.300 -0.164 0.000 1.048 118 V CB -0.697 31.084 31.823 -0.071 0.000 0.666 118 V HN 0.455 nan 8.190 nan 0.000 0.456 119 V N 0.877 120.677 119.914 -0.190 0.000 2.343 119 V HA -0.273 3.840 4.120 -0.012 0.000 0.247 119 V C 2.418 178.416 176.094 -0.159 0.000 1.051 119 V CA 2.415 64.561 62.300 -0.258 0.000 1.036 119 V CB -0.940 30.581 31.823 -0.503 0.000 0.654 119 V HN 0.652 nan 8.190 nan 0.000 0.451 120 N N 0.890 119.484 118.700 -0.176 0.000 2.084 120 N HA -0.150 4.583 4.740 -0.012 0.000 0.190 120 N C 1.770 177.247 175.510 -0.055 0.000 1.030 120 N CA 1.935 54.906 53.050 -0.133 0.000 0.849 120 N CB -0.403 37.902 38.487 -0.304 0.000 1.012 120 N HN 0.402 nan 8.380 nan 0.000 0.423 121 A N -0.235 122.515 122.820 -0.116 0.000 1.940 121 A HA -0.053 4.260 4.320 -0.012 0.000 0.219 121 A C 1.534 179.067 177.584 -0.086 0.000 1.176 121 A CA 1.058 53.020 52.037 -0.125 0.000 0.631 121 A CB -0.406 18.448 19.000 -0.244 0.000 0.814 121 A HN 0.308 nan 8.150 nan 0.000 0.446 122 L N -0.008 121.180 121.223 -0.059 0.000 2.741 122 L HA 0.302 4.635 4.340 -0.012 0.000 0.237 122 L C 0.148 177.277 176.870 0.430 0.000 1.178 122 L CA 0.317 55.185 54.840 0.046 0.000 0.973 122 L CB -0.261 41.781 42.059 -0.029 0.000 1.255 122 L HN 0.080 nan 8.230 nan 0.000 0.498 123 S N -1.025 114.879 115.700 0.341 0.000 2.472 123 S HA 0.321 4.784 4.470 -0.012 0.000 0.303 123 S C 1.144 175.953 174.600 0.347 0.000 1.099 123 S CA -0.721 57.726 58.200 0.413 0.000 1.077 123 S CB 2.035 65.494 63.200 0.432 0.000 1.031 123 S HN 0.137 nan 8.310 nan 0.000 0.487 124 K N 1.229 121.828 120.400 0.333 0.000 2.147 124 K HA 0.002 4.315 4.320 -0.012 0.000 0.205 124 K C 0.899 177.599 176.600 0.167 0.000 1.049 124 K CA 0.996 57.409 56.287 0.210 0.000 0.936 124 K CB 0.145 32.737 32.500 0.153 0.000 0.722 124 K HN 0.423 nan 8.250 nan 0.000 0.446 125 R N 0.011 120.671 120.500 0.267 0.000 2.594 125 R HA 0.288 4.621 4.340 -0.012 0.000 0.265 125 R C -2.064 174.536 176.300 0.499 0.000 1.070 125 R CA -0.466 55.774 56.100 0.232 0.000 0.909 125 R CB 1.945 32.170 30.300 -0.125 0.000 1.243 125 R HN -0.178 nan 8.270 nan 0.000 0.455 126 V N 2.859 123.040 119.914 0.445 0.000 2.638 126 V HA 0.409 4.522 4.120 -0.012 0.000 0.306 126 V C -0.895 175.478 176.094 0.465 0.000 1.052 126 V CA -0.793 61.811 62.300 0.506 0.000 0.885 126 V CB 1.966 34.025 31.823 0.392 0.000 0.999 126 V HN 0.783 nan 8.190 nan 0.000 0.424 127 E N 3.054 123.524 120.200 0.451 0.000 2.158 127 E HA 0.645 4.988 4.350 -0.012 0.000 0.271 127 E C -1.363 175.425 176.600 0.312 0.000 0.911 127 E CA -0.584 56.019 56.400 0.339 0.000 0.767 127 E CB 2.599 32.490 29.700 0.318 0.000 1.120 127 E HN 0.439 nan 8.360 nan 0.000 0.405 128 V N 3.942 124.021 119.914 0.275 0.000 2.448 128 V HA 0.349 4.462 4.120 -0.012 0.000 0.295 128 V C -0.324 175.881 176.094 0.185 0.000 1.025 128 V CA -0.900 61.539 62.300 0.231 0.000 0.859 128 V CB 1.483 33.456 31.823 0.249 0.000 0.988 128 V HN 0.645 nan 8.190 nan 0.000 0.431 129 N N 3.129 121.928 118.700 0.164 0.000 2.296 129 N HA 0.672 5.405 4.740 -0.012 0.000 0.294 129 N C -1.357 174.239 175.510 0.143 0.000 1.033 129 N CA -0.310 52.831 53.050 0.150 0.000 0.839 129 N CB 2.802 41.369 38.487 0.134 0.000 1.395 129 N HN 0.366 nan 8.380 nan 0.000 0.479 130 V N 2.318 122.338 119.914 0.176 0.000 2.656 130 V HA 0.460 4.573 4.120 -0.012 0.000 0.307 130 V C -0.200 176.035 176.094 0.234 0.000 1.051 130 V CA -0.754 61.651 62.300 0.174 0.000 0.893 130 V CB 2.231 34.137 31.823 0.137 0.000 0.999 130 V HN 0.505 nan 8.190 nan 0.000 0.426 131 R N 4.006 124.603 120.500 0.163 0.000 2.265 131 R HA 0.790 5.123 4.340 -0.012 0.000 0.328 131 R C -0.558 175.834 176.300 0.154 0.000 0.969 131 R CA -0.524 55.666 56.100 0.150 0.000 0.832 131 R CB 1.571 31.922 30.300 0.085 0.000 1.139 131 R HN 0.625 nan 8.270 nan 0.000 0.457 132 R N 1.360 121.994 120.500 0.224 0.000 2.643 132 R HA 0.156 4.489 4.340 -0.012 0.000 0.269 132 R C -1.128 175.291 176.300 0.199 0.000 1.037 132 R CA -0.895 55.313 56.100 0.180 0.000 0.894 132 R CB 1.868 32.255 30.300 0.145 0.000 1.238 132 R HN 0.643 nan 8.270 nan 0.000 0.459 133 D N 1.021 121.490 120.400 0.116 0.000 2.837 133 D HA -0.188 4.445 4.640 -0.012 0.000 0.230 133 D C 0.734 177.078 176.300 0.074 0.000 1.152 133 D CA 1.901 55.959 54.000 0.098 0.000 0.736 133 D CB -0.898 39.979 40.800 0.130 0.000 1.084 133 D HN 1.085 nan 8.370 nan 0.000 0.429 134 G N -0.417 108.415 108.800 0.053 0.000 2.155 134 G HA2 -0.345 3.608 3.960 -0.012 0.000 0.257 134 G HA3 -0.345 3.608 3.960 -0.012 0.000 0.257 134 G C 0.131 175.017 174.900 -0.023 0.000 0.983 134 G CA 0.814 45.925 45.100 0.018 0.000 0.676 134 G HN 0.517 nan 8.290 nan 0.000 0.528 135 Q N -0.892 118.880 119.800 -0.045 0.000 2.377 135 Q HA 0.638 4.971 4.340 -0.012 0.000 0.271 135 Q C -0.598 175.232 176.000 -0.283 0.000 1.077 135 Q CA -0.991 54.670 55.803 -0.238 0.000 0.820 135 Q CB 3.063 31.525 28.738 -0.461 0.000 1.347 135 Q HN 0.149 nan 8.270 nan 0.000 0.444 136 V N 2.419 122.147 119.914 -0.310 0.000 2.394 136 V HA 0.353 4.466 4.120 -0.012 0.000 0.282 136 V C -1.119 174.807 176.094 -0.281 0.000 1.031 136 V CA -0.554 61.643 62.300 -0.172 0.000 0.881 136 V CB 0.146 31.929 31.823 -0.066 0.000 0.982 136 V HN 0.588 nan 8.190 nan 0.000 0.451 137 Y N 3.266 123.584 120.300 0.031 0.000 2.409 137 Y HA 0.562 5.111 4.550 -0.001 0.000 0.339 137 Y C 0.255 176.178 175.900 0.039 0.000 1.033 137 Y CA -0.661 57.458 58.100 0.031 0.000 1.094 137 Y CB 1.778 40.257 38.460 0.032 0.000 1.210 137 Y HN 0.694 nan 8.280 nan 0.000 0.456 138 N N 2.434 121.240 118.700 0.176 0.000 2.240 138 N HA 0.735 5.468 4.740 -0.012 0.000 0.302 138 N C -1.913 173.648 175.510 0.084 0.000 1.106 138 N CA -0.558 52.562 53.050 0.117 0.000 0.778 138 N CB 1.734 40.264 38.487 0.071 0.000 1.431 138 N HN 0.740 nan 8.380 nan 0.000 0.479 139 I N 1.250 121.857 120.570 0.062 0.000 2.908 139 I HA 0.782 4.945 4.170 -0.012 0.000 0.300 139 I C -1.830 174.233 176.117 -0.091 0.000 1.385 139 I CA -0.585 60.688 61.300 -0.046 0.000 1.004 139 I CB 1.841 39.834 38.000 -0.011 0.000 1.309 139 I HN 0.743 nan 8.210 nan 0.000 0.449 140 A N 5.108 127.716 122.820 -0.354 0.000 2.572 140 A HA 0.875 5.188 4.320 -0.012 0.000 0.295 140 A C -2.031 175.196 177.584 -0.596 0.000 1.072 140 A CA -0.338 51.548 52.037 -0.251 0.000 0.691 140 A CB 1.274 20.229 19.000 -0.075 0.000 1.291 140 A HN 0.512 nan 8.150 nan 0.000 0.404 141 F N -0.014 119.974 119.950 0.064 0.000 2.588 141 F HA 0.680 5.197 4.527 -0.016 0.000 0.314 141 F C 0.192 176.026 175.800 0.057 0.000 1.069 141 F CA -0.335 57.699 58.000 0.056 0.000 0.931 141 F CB 2.444 41.483 39.000 0.064 0.000 1.260 141 F HN 0.579 nan 8.300 nan 0.000 0.465 142 E N 0.995 121.323 120.200 0.212 0.000 2.275 142 E HA 0.303 4.646 4.350 -0.012 0.000 0.270 142 E C -0.968 175.721 176.600 0.149 0.000 0.882 142 E CA -0.839 55.649 56.400 0.147 0.000 0.758 142 E CB 1.549 31.283 29.700 0.057 0.000 1.195 142 E HN 0.634 nan 8.360 nan 0.000 0.419 143 N N 1.724 120.521 118.700 0.162 0.000 2.725 143 N HA -0.237 4.496 4.740 -0.012 0.000 0.249 143 N C 0.653 176.245 175.510 0.136 0.000 1.103 143 N CA 1.420 54.566 53.050 0.160 0.000 0.707 143 N CB -1.249 37.311 38.487 0.122 0.000 1.043 143 N HN 1.034 nan 8.380 nan 0.000 0.553 144 G N -1.085 107.798 108.800 0.138 0.000 2.176 144 G HA2 -0.306 3.647 3.960 -0.012 0.000 0.253 144 G HA3 -0.306 3.647 3.960 -0.012 0.000 0.253 144 G C -0.287 174.689 174.900 0.127 0.000 0.979 144 G CA 0.658 45.806 45.100 0.079 0.000 0.641 144 G HN 0.567 nan 8.290 nan 0.000 0.530 145 E N 0.053 120.365 120.200 0.187 0.000 2.212 145 E HA 0.426 4.769 4.350 -0.012 0.000 0.268 145 E C -0.107 176.648 176.600 0.257 0.000 0.902 145 E CA -0.971 55.546 56.400 0.194 0.000 0.779 145 E CB 1.881 31.644 29.700 0.105 0.000 1.172 145 E HN 0.234 nan 8.360 nan 0.000 0.409 146 K N 1.694 122.229 120.400 0.226 0.000 2.412 146 K HA 0.050 4.363 4.320 -0.012 0.000 0.281 146 K C 0.635 177.174 176.600 -0.102 0.000 1.027 146 K CA 0.036 56.275 56.287 -0.081 0.000 0.989 146 K CB 0.552 32.981 32.500 -0.118 0.000 0.935 146 K HN 0.444 nan 8.250 nan 0.000 0.475 147 V N 0.408 120.214 119.914 -0.180 0.000 3.604 147 V HA 0.192 4.305 4.120 -0.012 0.000 0.277 147 V C -0.319 175.696 176.094 -0.131 0.000 1.399 147 V CA -0.092 62.141 62.300 -0.111 0.000 1.034 147 V CB 0.305 32.085 31.823 -0.072 0.000 0.824 147 V HN 0.721 nan 8.190 nan 0.000 0.439 148 Q N 1.405 121.081 119.800 -0.206 0.000 2.274 148 Q HA 0.394 4.728 4.340 -0.012 0.000 0.268 148 Q C -1.287 174.607 176.000 -0.178 0.000 1.015 148 Q CA -0.356 55.353 55.803 -0.157 0.000 0.775 148 Q CB 1.606 30.266 28.738 -0.131 0.000 1.256 148 Q HN 0.423 nan 8.270 nan 0.000 0.442 149 D N 2.419 122.757 120.400 -0.104 0.000 2.423 149 D HA 0.037 4.670 4.640 -0.012 0.000 0.238 149 D C -0.045 176.227 176.300 -0.045 0.000 1.142 149 D CA -0.155 53.802 54.000 -0.072 0.000 0.884 149 D CB 0.626 41.407 40.800 -0.033 0.000 1.199 149 D HN 0.622 nan 8.370 nan 0.000 0.438 150 L N 2.314 123.527 121.223 -0.018 0.000 2.640 150 L HA -0.096 4.237 4.340 -0.012 0.000 0.280 150 L C 0.081 176.991 176.870 0.067 0.000 1.229 150 L CA 0.991 55.855 54.840 0.040 0.000 0.919 150 L CB -0.220 41.871 42.059 0.053 0.000 1.168 150 L HN 0.376 nan 8.230 nan 0.000 0.496 151 Q N 3.384 123.241 119.800 0.096 0.000 2.315 151 Q HA 0.562 4.895 4.340 -0.012 0.000 0.273 151 Q C -1.403 174.643 176.000 0.078 0.000 1.053 151 Q CA -1.088 54.759 55.803 0.073 0.000 0.817 151 Q CB 1.565 30.319 28.738 0.026 0.000 1.326 151 Q HN 0.336 nan 8.270 nan 0.000 0.423 152 V N 3.185 123.113 119.914 0.024 0.000 2.470 152 V HA 0.091 4.204 4.120 -0.012 0.000 0.276 152 V C 0.819 176.856 176.094 -0.095 0.000 1.040 152 V CA 0.123 62.343 62.300 -0.133 0.000 1.008 152 V CB 0.890 32.613 31.823 -0.167 0.000 0.990 152 V HN 0.800 nan 8.190 nan 0.000 0.477 153 V N 1.880 121.730 119.914 -0.108 0.000 3.432 153 V HA 0.810 4.923 4.120 -0.012 0.000 0.298 153 V C 0.555 176.611 176.094 -0.064 0.000 1.464 153 V CA 0.596 62.861 62.300 -0.059 0.000 1.046 153 V CB 0.115 31.924 31.823 -0.023 0.000 0.887 153 V HN 0.947 nan 8.190 nan 0.000 0.441 154 G N 0.169 108.907 108.800 -0.103 0.000 2.441 154 G HA2 0.569 4.522 3.960 -0.012 0.000 0.294 154 G HA3 0.569 4.522 3.960 -0.012 0.000 0.294 154 G C -0.875 173.962 174.900 -0.105 0.000 1.393 154 G CA 0.181 45.233 45.100 -0.080 0.000 0.796 154 G HN 0.710 nan 8.290 nan 0.000 0.494 155 T N -2.833 111.680 114.554 -0.068 0.000 2.907 155 T HA 0.790 5.133 4.350 -0.012 0.000 0.292 155 T C 0.089 174.769 174.700 -0.034 0.000 1.043 155 T CA -0.123 61.941 62.100 -0.061 0.000 1.003 155 T CB 1.181 70.022 68.868 -0.045 0.000 1.084 155 T HN 2.081 nan 8.240 nan 0.000 0.483 156 C N -0.407 118.879 119.300 -0.023 0.000 3.323 156 C HA 0.980 5.433 4.460 -0.012 0.000 0.324 156 C C 0.945 175.936 174.990 0.003 0.000 1.428 156 C CA -0.643 58.371 59.018 -0.006 0.000 1.368 156 C CB 0.724 28.465 27.740 0.002 0.000 1.731 156 C HN 1.362 nan 8.230 nan 0.000 0.455 157 G N 0.690 109.496 108.800 0.009 0.000 2.559 157 G HA2 0.312 4.265 3.960 -0.012 0.000 0.235 157 G HA3 0.312 4.265 3.960 -0.012 0.000 0.235 157 G C 0.502 175.413 174.900 0.018 0.000 1.266 157 G CA -0.296 44.812 45.100 0.012 0.000 0.847 157 G HN 0.988 nan 8.290 nan 0.000 0.583 158 K N 0.670 121.082 120.400 0.019 0.000 2.152 158 K HA -0.096 4.217 4.320 -0.012 0.000 0.206 158 K C 2.329 178.946 176.600 0.028 0.000 1.048 158 K CA 1.112 57.413 56.287 0.024 0.000 0.933 158 K CB 0.053 32.565 32.500 0.021 0.000 0.721 158 K HN 0.388 nan 8.250 nan 0.000 0.447 159 R N 0.652 121.167 120.500 0.026 0.000 2.317 159 R HA 0.051 4.384 4.340 -0.012 0.000 0.208 159 R C 0.339 176.658 176.300 0.031 0.000 0.914 159 R CA -0.076 56.042 56.100 0.029 0.000 1.060 159 R CB -0.080 30.236 30.300 0.026 0.000 1.015 159 R HN 0.221 nan 8.270 nan 0.000 0.498 160 N N 2.001 120.719 118.700 0.030 0.000 2.448 160 N HA -0.004 4.729 4.740 -0.012 0.000 0.250 160 N C -0.924 174.611 175.510 0.041 0.000 1.136 160 N CA 0.001 53.071 53.050 0.032 0.000 0.953 160 N CB 0.515 39.018 38.487 0.027 0.000 1.251 160 N HN 0.026 nan 8.380 nan 0.000 0.502 161 T N 0.160 114.741 114.554 0.044 0.000 2.906 161 T HA 0.888 5.231 4.350 -0.012 0.000 0.295 161 T C 0.113 174.843 174.700 0.051 0.000 1.075 161 T CA -0.651 61.479 62.100 0.051 0.000 1.005 161 T CB 2.205 71.099 68.868 0.043 0.000 1.136 161 T HN 0.500 nan 8.240 nan 0.000 0.498 162 G N 0.114 108.947 108.800 0.055 0.000 2.359 162 G HA2 0.468 4.421 3.960 -0.012 0.000 0.293 162 G HA3 0.468 4.421 3.960 -0.012 0.000 0.293 162 G C -1.347 173.589 174.900 0.060 0.000 1.300 162 G CA -0.587 44.545 45.100 0.053 0.000 0.888 162 G HN 0.929 nan 8.290 nan 0.000 0.541 163 T N 0.058 114.646 114.554 0.057 0.000 2.886 163 T HA 0.705 5.048 4.350 -0.012 0.000 0.292 163 T C -0.577 174.166 174.700 0.071 0.000 1.012 163 T CA -0.166 61.973 62.100 0.065 0.000 0.982 163 T CB 1.636 70.534 68.868 0.049 0.000 1.018 163 T HN 1.093 nan 8.240 nan 0.000 0.451 164 S N 2.150 117.904 115.700 0.090 0.000 2.502 164 S HA 0.729 5.192 4.470 -0.012 0.000 0.304 164 S C -0.995 173.683 174.600 0.131 0.000 1.097 164 S CA -0.516 57.743 58.200 0.098 0.000 1.045 164 S CB 0.720 63.981 63.200 0.103 0.000 1.019 164 S HN 0.485 nan 8.310 nan 0.000 0.481 165 V N 5.892 125.888 119.914 0.137 0.000 2.444 165 V HA 0.479 4.592 4.120 -0.012 0.000 0.294 165 V C -0.867 175.380 176.094 0.255 0.000 1.022 165 V CA -0.706 61.713 62.300 0.198 0.000 0.850 165 V CB 1.490 33.409 31.823 0.161 0.000 0.992 165 V HN 0.941 nan 8.190 nan 0.000 0.426 166 H N 5.978 125.144 119.070 0.161 0.000 2.646 166 H HA 0.629 5.178 4.556 -0.013 0.000 0.328 166 H C -1.228 174.131 175.328 0.053 0.000 0.998 166 H CA -1.348 54.683 56.048 -0.028 0.000 1.225 166 H CB 1.308 31.004 29.762 -0.111 0.000 1.457 166 H HN 0.530 nan 8.280 nan 0.000 0.505 167 F N 2.443 122.434 119.950 0.068 0.000 2.577 167 F HA 0.572 5.092 4.527 -0.012 0.000 0.318 167 F C -1.408 174.388 175.800 -0.006 0.000 1.065 167 F CA -1.452 56.624 58.000 0.127 0.000 0.929 167 F CB 1.377 40.482 39.000 0.175 0.000 1.237 167 F HN 0.317 nan 8.300 nan 0.000 0.468 168 W N 3.516 124.944 121.300 0.212 0.000 2.363 168 W HA 0.342 4.994 4.660 -0.013 0.000 0.314 168 W C -2.671 173.992 176.519 0.242 0.000 0.994 168 W CA -1.864 55.554 57.345 0.122 0.000 1.449 168 W CB 1.719 31.213 29.460 0.056 0.000 1.248 168 W HN 0.289 nan 8.180 nan 0.000 0.409 169 P HA -0.104 nan 4.420 nan 0.000 0.266 169 P C -0.030 177.505 177.300 0.391 0.000 1.195 169 P CA 0.541 63.890 63.100 0.415 0.000 0.768 169 P CB 0.838 32.603 31.700 0.108 0.000 0.838 170 D N 3.013 123.706 120.400 0.487 0.000 2.336 170 D HA -0.038 4.595 4.640 -0.012 0.000 0.249 170 D C 1.329 177.809 176.300 0.299 0.000 1.213 170 D CA -0.129 54.055 54.000 0.307 0.000 0.870 170 D CB 0.625 41.549 40.800 0.207 0.000 1.076 170 D HN 0.391 nan 8.370 nan 0.000 0.483 171 E N 2.041 122.349 120.200 0.181 0.000 2.331 171 E HA -0.213 4.130 4.350 -0.012 0.000 0.199 171 E C 1.228 177.885 176.600 0.094 0.000 1.008 171 E CA 1.131 57.640 56.400 0.182 0.000 0.843 171 E CB -0.749 29.010 29.700 0.098 0.000 0.761 171 E HN 0.527 nan 8.360 nan 0.000 0.507 172 T N -2.022 112.462 114.554 -0.118 0.000 3.035 172 T HA -0.048 4.295 4.350 -0.012 0.000 0.268 172 T C 1.315 175.834 174.700 -0.301 0.000 1.109 172 T CA 0.430 62.372 62.100 -0.263 0.000 1.119 172 T CB -0.424 68.183 68.868 -0.434 0.000 0.900 172 T HN 0.068 nan 8.240 nan 0.000 0.503 173 F N 0.426 120.342 119.950 -0.058 0.000 2.776 173 F HA 0.486 5.006 4.527 -0.011 0.000 0.300 173 F C 0.179 175.620 175.800 -0.599 0.000 1.116 173 F CA -1.664 56.117 58.000 -0.364 0.000 1.375 173 F CB -0.153 38.502 39.000 -0.574 0.000 1.109 173 F HN 0.114 nan 8.300 nan 0.000 0.585 174 F N -0.263 119.777 119.950 0.150 0.000 2.546 174 F HA 0.322 4.842 4.527 -0.013 0.000 0.320 174 F C 1.151 176.978 175.800 0.045 0.000 1.076 174 F CA -1.266 56.788 58.000 0.090 0.000 0.928 174 F CB 0.920 39.956 39.000 0.059 0.000 1.189 174 F HN -0.313 nan 8.300 nan 0.000 0.465 175 D N 0.060 120.585 120.400 0.208 0.000 2.123 175 D HA -0.111 4.522 4.640 -0.012 0.000 0.196 175 D C 0.686 177.054 176.300 0.113 0.000 0.992 175 D CA 1.392 55.465 54.000 0.122 0.000 0.833 175 D CB 0.093 40.949 40.800 0.093 0.000 0.954 175 D HN 0.261 nan 8.370 nan 0.000 0.455 176 S N -0.641 115.134 115.700 0.124 0.000 2.538 176 S HA 0.345 4.808 4.470 -0.012 0.000 0.288 176 S C -2.258 172.361 174.600 0.031 0.000 1.108 176 S CA -1.542 56.700 58.200 0.069 0.000 0.971 176 S CB 2.256 65.478 63.200 0.035 0.000 1.041 176 S HN -0.232 nan 8.310 nan 0.000 0.483 177 P HA 0.042 nan 4.420 nan 0.000 0.236 177 P C -0.121 177.083 177.300 -0.160 0.000 1.177 177 P CA 0.209 63.270 63.100 -0.065 0.000 0.773 177 P CB 0.101 31.815 31.700 0.024 0.000 0.878 178 R N 0.124 120.573 120.500 -0.086 0.000 2.347 178 R HA 0.273 4.606 4.340 -0.012 0.000 0.304 178 R C -0.006 176.231 176.300 -0.104 0.000 1.072 178 R CA -0.550 55.531 56.100 -0.031 0.000 0.980 178 R CB 0.006 30.324 30.300 0.029 0.000 0.986 178 R HN 0.028 nan 8.270 nan 0.000 0.448 179 F N 1.014 120.948 119.950 -0.026 0.000 2.538 179 F HA -0.031 4.489 4.527 -0.012 0.000 0.371 179 F C 1.400 177.209 175.800 0.014 0.000 1.087 179 F CA 0.476 58.465 58.000 -0.019 0.000 1.250 179 F CB 0.959 39.947 39.000 -0.019 0.000 1.110 179 F HN 0.370 nan 8.300 nan 0.000 0.570 180 S N 3.199 119.003 115.700 0.174 0.000 2.455 180 S HA 0.174 4.637 4.470 -0.012 0.000 0.278 180 S C 0.934 175.617 174.600 0.139 0.000 1.216 180 S CA -0.827 57.451 58.200 0.130 0.000 1.055 180 S CB 0.662 63.917 63.200 0.092 0.000 0.939 180 S HN 0.494 nan 8.310 nan 0.000 0.494 181 V N 5.468 125.466 119.914 0.141 0.000 2.407 181 V HA -0.144 3.969 4.120 -0.012 0.000 0.248 181 V C 2.704 178.844 176.094 0.076 0.000 1.055 181 V CA 2.243 64.642 62.300 0.165 0.000 1.049 181 V CB -1.138 30.807 31.823 0.203 0.000 0.662 181 V HN 1.022 nan 8.190 nan 0.000 0.455 182 S N 0.540 116.261 115.700 0.035 0.000 2.368 182 S HA -0.236 4.227 4.470 -0.012 0.000 0.224 182 S C 2.072 176.602 174.600 -0.115 0.000 1.029 182 S CA 1.343 59.497 58.200 -0.078 0.000 0.988 182 S CB -0.477 62.700 63.200 -0.038 0.000 0.838 182 S HN 0.552 nan 8.310 nan 0.000 0.462 183 R N 0.870 121.389 120.500 0.031 0.000 2.081 183 R HA 0.159 4.492 4.340 -0.012 0.000 0.235 183 R C 2.411 178.714 176.300 0.005 0.000 1.131 183 R CA 1.464 57.617 56.100 0.089 0.000 0.960 183 R CB -0.650 29.710 30.300 0.100 0.000 0.856 183 R HN 0.400 nan 8.270 nan 0.000 0.436 184 L N 0.192 121.371 121.223 -0.074 0.000 2.046 184 L HA -0.187 4.146 4.340 -0.012 0.000 0.208 184 L C 2.651 179.335 176.870 -0.310 0.000 1.077 184 L CA 1.808 56.501 54.840 -0.245 0.000 0.747 184 L CB -0.824 40.949 42.059 -0.476 0.000 0.896 184 L HN 0.432 nan 8.230 nan 0.000 0.432 185 T N -4.334 110.091 114.554 -0.215 0.000 2.777 185 T HA -0.224 4.119 4.350 -0.012 0.000 0.266 185 T C 1.649 176.269 174.700 -0.133 0.000 1.040 185 T CA 1.349 63.398 62.100 -0.086 0.000 1.141 185 T CB -0.654 68.271 68.868 0.095 0.000 0.868 185 T HN 0.412 nan 8.240 nan 0.000 0.444 186 H N 0.456 119.491 119.070 -0.058 0.000 2.353 186 H HA 0.022 4.570 4.556 -0.012 0.000 0.300 186 H C 2.485 177.717 175.328 -0.161 0.000 1.090 186 H CA 1.250 57.251 56.048 -0.078 0.000 1.327 186 H CB -0.210 29.531 29.762 -0.036 0.000 1.383 186 H HN 0.155 nan 8.280 nan 0.000 0.508 187 V N 0.853 120.744 119.914 -0.039 0.000 2.295 187 V HA -0.255 3.858 4.120 -0.012 0.000 0.246 187 V C 2.355 178.305 176.094 -0.240 0.000 1.049 187 V CA 1.715 63.947 62.300 -0.114 0.000 1.024 187 V CB -0.463 31.302 31.823 -0.097 0.000 0.648 187 V HN 0.359 nan 8.190 nan 0.000 0.447 188 L N -0.380 120.612 121.223 -0.386 0.000 2.109 188 L HA -0.119 4.214 4.340 -0.012 0.000 0.207 188 L C 2.645 178.993 176.870 -0.870 0.000 1.086 188 L CA 1.355 55.844 54.840 -0.585 0.000 0.760 188 L CB -0.645 40.996 42.059 -0.697 0.000 0.910 188 L HN 0.273 nan 8.230 nan 0.000 0.437 189 K N 0.931 120.741 120.400 -0.983 0.000 2.057 189 K HA -0.196 4.117 4.320 -0.012 0.000 0.207 189 K C 2.059 178.412 176.600 -0.411 0.000 1.049 189 K CA 1.591 57.383 56.287 -0.825 0.000 0.931 189 K CB -0.050 32.250 32.500 -0.333 0.000 0.714 189 K HN 0.268 nan 8.250 nan 0.000 0.440 190 A N 1.806 124.454 122.820 -0.287 0.000 1.902 190 A HA -0.149 4.164 4.320 -0.012 0.000 0.217 190 A C 2.005 179.473 177.584 -0.193 0.000 1.181 190 A CA 1.481 53.398 52.037 -0.201 0.000 0.623 190 A CB -0.284 18.634 19.000 -0.137 0.000 0.818 190 A HN 0.208 nan 8.150 nan 0.000 0.443 191 K N 0.037 120.317 120.400 -0.200 0.000 2.097 191 K HA 0.009 4.322 4.320 -0.012 0.000 0.205 191 K C 2.221 178.755 176.600 -0.109 0.000 1.050 191 K CA 1.307 57.510 56.287 -0.140 0.000 0.938 191 K CB -0.936 31.485 32.500 -0.132 0.000 0.718 191 K HN 0.452 nan 8.250 nan 0.000 0.442 192 A N 1.043 123.784 122.820 -0.131 0.000 1.902 192 A HA -0.114 4.199 4.320 -0.012 0.000 0.217 192 A C 2.489 180.099 177.584 0.043 0.000 1.181 192 A CA 1.572 53.639 52.037 0.050 0.000 0.623 192 A CB -0.644 18.486 19.000 0.217 0.000 0.818 192 A HN 0.064 nan 8.150 nan 0.000 0.443 193 V N -0.387 119.391 119.914 -0.227 0.000 2.515 193 V HA -0.184 3.929 4.120 -0.012 0.000 0.250 193 V C 2.434 178.437 176.094 -0.151 0.000 1.058 193 V CA 1.746 63.833 62.300 -0.356 0.000 1.064 193 V CB -0.571 30.958 31.823 -0.490 0.000 0.675 193 V HN 0.598 nan 8.190 nan 0.000 0.461 194 L N -0.080 121.076 121.223 -0.113 0.000 2.201 194 L HA -0.034 4.299 4.340 -0.012 0.000 0.212 194 L C 1.201 178.052 176.870 -0.033 0.000 1.105 194 L CA 1.637 56.435 54.840 -0.070 0.000 0.775 194 L CB -0.282 41.736 42.059 -0.068 0.000 0.913 194 L HN 0.403 nan 8.230 nan 0.000 0.440 195 C N 1.928 121.223 119.300 -0.010 0.000 3.075 195 C HA 0.407 4.860 4.460 -0.012 0.000 0.262 195 C C -2.254 172.770 174.990 0.058 0.000 1.371 195 C CA -1.734 57.294 59.018 0.017 0.000 1.594 195 C CB -0.807 26.943 27.740 0.017 0.000 1.849 195 C HN 0.277 nan 8.230 nan 0.000 0.475 196 P HA 0.195 nan 4.420 nan 0.000 0.265 196 P C 1.030 178.379 177.300 0.082 0.000 1.187 196 P CA 1.854 65.020 63.100 0.111 0.000 0.766 196 P CB 0.563 32.317 31.700 0.090 0.000 0.820 197 G N 1.190 110.045 108.800 0.093 0.000 2.268 197 G HA2 -0.242 3.711 3.960 -0.012 0.000 0.240 197 G HA3 -0.242 3.711 3.960 -0.012 0.000 0.240 197 G C 0.018 174.952 174.900 0.056 0.000 1.010 197 G CA 0.073 45.208 45.100 0.059 0.000 0.618 197 G HN 0.708 nan 8.290 nan 0.000 0.516 198 V N 1.877 121.832 119.914 0.068 0.000 2.530 198 V HA 0.564 4.677 4.120 -0.012 0.000 0.282 198 V C 0.584 176.730 176.094 0.087 0.000 1.048 198 V CA -0.023 62.316 62.300 0.065 0.000 0.997 198 V CB 1.556 33.413 31.823 0.057 0.000 0.987 198 V HN 0.403 nan 8.190 nan 0.000 0.477 199 E N 6.303 126.549 120.200 0.077 0.000 2.259 199 E HA 0.405 4.748 4.350 -0.012 0.000 0.281 199 E C -0.959 175.716 176.600 0.126 0.000 1.027 199 E CA -0.436 56.021 56.400 0.095 0.000 0.838 199 E CB 0.935 30.672 29.700 0.062 0.000 1.066 199 E HN 0.697 nan 8.360 nan 0.000 0.401 200 I N 3.833 124.526 120.570 0.204 0.000 2.433 200 I HA 0.264 4.427 4.170 -0.012 0.000 0.292 200 I C -0.041 176.301 176.117 0.374 0.000 1.001 200 I CA -0.687 60.762 61.300 0.248 0.000 1.119 200 I CB 2.021 40.150 38.000 0.215 0.000 1.289 200 I HN 0.540 nan 8.210 nan 0.000 0.438 201 T N 2.446 117.173 114.554 0.289 0.000 2.907 201 T HA 0.637 4.980 4.350 -0.012 0.000 0.292 201 T C -1.027 173.894 174.700 0.369 0.000 1.043 201 T CA -0.662 61.598 62.100 0.266 0.000 1.003 201 T CB 2.357 71.287 68.868 0.103 0.000 1.084 201 T HN 0.291 nan 8.240 nan 0.000 0.483 202 F N 1.901 121.935 119.950 0.140 0.000 2.553 202 F HA 0.615 5.134 4.527 -0.012 0.000 0.335 202 F C -0.601 175.183 175.800 -0.025 0.000 1.148 202 F CA -1.605 56.452 58.000 0.094 0.000 0.963 202 F CB 1.695 40.843 39.000 0.245 0.000 1.217 202 F HN 0.801 nan 8.300 nan 0.000 0.441 203 K N 4.822 125.029 120.400 -0.321 0.000 2.281 203 K HA 0.245 4.558 4.320 -0.012 0.000 0.272 203 K C -1.180 174.988 176.600 -0.720 0.000 1.048 203 K CA -0.469 55.535 56.287 -0.472 0.000 0.898 203 K CB 0.629 32.966 32.500 -0.272 0.000 1.128 203 K HN 0.581 nan 8.250 nan 0.000 0.460 204 D N 4.402 124.315 120.400 -0.811 0.000 2.467 204 D HA 0.070 4.703 4.640 -0.012 0.000 0.220 204 D C -0.032 176.064 176.300 -0.341 0.000 1.103 204 D CA -0.141 53.476 54.000 -0.638 0.000 0.886 204 D CB 1.069 41.490 40.800 -0.631 0.000 1.025 204 D HN 0.577 nan 8.370 nan 0.000 0.514 205 E N 2.645 122.678 120.200 -0.278 0.000 2.502 205 E HA 0.051 4.394 4.350 -0.012 0.000 0.194 205 E C 1.398 177.930 176.600 -0.113 0.000 1.062 205 E CA 0.152 56.436 56.400 -0.193 0.000 0.867 205 E CB 0.759 30.332 29.700 -0.213 0.000 0.888 205 E HN 0.619 nan 8.360 nan 0.000 0.510 206 I N 0.477 120.988 120.570 -0.099 0.000 2.429 206 I HA -0.133 4.030 4.170 -0.012 0.000 0.247 206 I C 1.160 177.248 176.117 -0.049 0.000 1.099 206 I CA 0.949 62.223 61.300 -0.044 0.000 1.422 206 I CB 0.043 38.037 38.000 -0.009 0.000 1.112 206 I HN 0.011 nan 8.210 nan 0.000 0.430 207 N N 0.498 119.154 118.700 -0.073 0.000 2.236 207 N HA 0.084 4.817 4.740 -0.012 0.000 0.196 207 N C -0.506 174.950 175.510 -0.090 0.000 1.114 207 N CA -0.035 52.976 53.050 -0.065 0.000 0.859 207 N CB 0.295 38.751 38.487 -0.051 0.000 0.982 207 N HN 0.119 nan 8.380 nan 0.000 0.493 208 N N 1.001 119.629 118.700 -0.120 0.000 2.746 208 N HA -0.133 4.600 4.740 -0.012 0.000 0.250 208 N C -0.994 174.432 175.510 -0.141 0.000 1.055 208 N CA 1.392 54.367 53.050 -0.125 0.000 0.699 208 N CB -1.565 36.871 38.487 -0.085 0.000 0.919 208 N HN 0.450 nan 8.380 nan 0.000 0.548 209 T N -2.866 111.571 114.554 -0.195 0.000 2.916 209 T HA 0.687 5.030 4.350 -0.012 0.000 0.292 209 T C -0.416 174.120 174.700 -0.274 0.000 1.055 209 T CA -0.866 61.113 62.100 -0.202 0.000 1.009 209 T CB 3.355 72.115 68.868 -0.180 0.000 1.118 209 T HN 0.231 nan 8.240 nan 0.000 0.497 210 E N 0.719 120.779 120.200 -0.232 0.000 2.256 210 E HA 0.424 4.767 4.350 -0.012 0.000 0.268 210 E C -1.276 175.182 176.600 -0.237 0.000 0.877 210 E CA -0.614 55.639 56.400 -0.246 0.000 0.757 210 E CB 1.806 31.392 29.700 -0.191 0.000 1.183 210 E HN 0.685 nan 8.360 nan 0.000 0.418 211 Q N 2.697 122.343 119.800 -0.258 0.000 2.342 211 Q HA 0.563 4.896 4.340 -0.012 0.000 0.267 211 Q C -0.925 174.774 176.000 -0.500 0.000 1.038 211 Q CA -0.798 54.729 55.803 -0.460 0.000 0.832 211 Q CB 2.439 30.794 28.738 -0.639 0.000 1.323 211 Q HN 0.353 nan 8.270 nan 0.000 0.448 212 R N 1.171 121.314 120.500 -0.595 0.000 2.561 212 R HA 0.498 4.831 4.340 -0.012 0.000 0.297 212 R C -1.225 174.813 176.300 -0.436 0.000 0.969 212 R CA -0.628 55.272 56.100 -0.333 0.000 0.879 212 R CB 1.985 32.176 30.300 -0.180 0.000 1.178 212 R HN 0.526 nan 8.270 nan 0.000 0.445 213 W N 1.879 123.163 121.300 -0.027 0.000 2.736 213 W HA 0.546 5.199 4.660 -0.012 0.000 0.335 213 W C -0.641 175.804 176.519 -0.124 0.000 1.059 213 W CA -0.833 56.457 57.345 -0.091 0.000 1.226 213 W CB 2.170 31.678 29.460 0.080 0.000 1.416 213 W HN 0.422 nan 8.180 nan 0.000 0.505 214 C N 4.314 123.557 119.300 -0.095 0.000 2.968 214 C HA 0.472 4.925 4.460 -0.012 0.000 0.389 214 C C -0.752 174.113 174.990 -0.208 0.000 1.068 214 C CA -0.450 58.537 59.018 -0.051 0.000 1.272 214 C CB -0.659 27.069 27.740 -0.020 0.000 1.711 214 C HN 0.635 nan 8.230 nan 0.000 0.501 215 Y N 0.000 120.353 120.300 0.088 0.000 2.660 215 Y HA 0.000 4.542 4.550 -0.013 0.000 0.201 215 Y CA 0.000 58.139 58.100 0.065 0.000 1.940 215 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 215 Y HN 0.000 nan 8.280 nan 0.000 0.758