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 3e4v_1_A DATA FIRST_RESID 3 DATA SEQUENCE NELPPENAYR ILESGPIVLV STRGADGRAN LXTXGFHXXX QHEPPLVGAI DATA SEQUENCE IGPWDYSHQA LSETGECVLA VPTVDLAETV VDIGNCSGDA LDKFGHFGLT DATA SEQUENCE PVPAQTVDAP LVRQCWANLE CRVVDDGWAR RYNLWVLEVQ RIWIDTARKE DATA SEQUENCE TRLIHHQGDG RFSVDGDTLD LGERXTKWR 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 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.603 175.510 0.155 0.000 1.280 3 N CA 0.000 53.125 53.050 0.125 0.000 0.885 3 N CB 0.000 38.516 38.487 0.048 0.000 1.341 4 E N 2.820 123.062 120.200 0.070 0.000 2.204 4 E HA 0.560 4.910 4.350 0.000 0.000 0.276 4 E C -1.012 175.465 176.600 -0.205 0.000 0.974 4 E CA -0.576 55.707 56.400 -0.196 0.000 0.815 4 E CB 0.967 30.492 29.700 -0.290 0.000 1.119 4 E HN 0.472 nan 8.360 nan 0.000 0.393 5 L N 5.006 126.052 121.223 -0.295 0.000 2.342 5 L HA 0.495 4.835 4.340 0.000 0.000 0.271 5 L C -2.244 174.492 176.870 -0.225 0.000 1.008 5 L CA -2.517 52.198 54.840 -0.209 0.000 0.818 5 L CB 1.875 43.822 42.059 -0.187 0.000 1.296 5 L HN 0.483 nan 8.230 nan 0.000 0.427 6 P HA 0.040 nan 4.420 nan 0.000 0.266 6 P C -2.071 175.164 177.300 -0.109 0.000 1.195 6 P CA -0.909 62.121 63.100 -0.116 0.000 0.768 6 P CB 0.139 31.805 31.700 -0.057 0.000 0.838 7 P HA -0.113 nan 4.420 nan 0.000 0.226 7 P C 0.767 178.057 177.300 -0.017 0.000 1.153 7 P CA 1.250 64.298 63.100 -0.087 0.000 0.777 7 P CB 0.124 31.774 31.700 -0.082 0.000 0.794 8 E N 0.095 120.305 120.200 0.016 0.000 2.401 8 E HA -0.117 4.234 4.350 0.000 0.000 0.199 8 E C 1.224 177.936 176.600 0.187 0.000 1.023 8 E CA 0.777 57.232 56.400 0.092 0.000 0.859 8 E CB -1.089 28.661 29.700 0.083 0.000 0.780 8 E HN 0.485 nan 8.360 nan 0.000 0.523 9 N N -0.019 118.730 118.700 0.081 0.000 2.449 9 N HA 0.088 4.829 4.740 0.000 0.000 0.191 9 N C 1.274 176.748 175.510 -0.061 0.000 1.161 9 N CA 0.209 53.262 53.050 0.005 0.000 0.863 9 N CB 0.243 38.680 38.487 -0.082 0.000 0.980 9 N HN 0.128 nan 8.380 nan 0.000 0.458 10 A N 1.280 124.123 122.820 0.040 0.000 1.948 10 A HA -0.246 4.074 4.320 0.000 0.000 0.220 10 A C 1.919 179.526 177.584 0.037 0.000 1.177 10 A CA 1.350 53.396 52.037 0.015 0.000 0.636 10 A CB -0.941 18.077 19.000 0.029 0.000 0.815 10 A HN 0.638 nan 8.150 nan 0.000 0.449 11 Y N -0.440 119.857 120.300 -0.005 0.000 2.256 11 Y HA -0.121 4.429 4.550 0.001 0.000 0.288 11 Y C 1.981 177.906 175.900 0.041 0.000 1.155 11 Y CA 1.320 59.412 58.100 -0.014 0.000 1.203 11 Y CB -0.703 37.725 38.460 -0.053 0.000 0.980 11 Y HN 0.200 nan 8.280 nan 0.000 0.530 12 R N 0.129 120.269 120.500 -0.600 0.000 2.285 12 R HA -0.020 4.321 4.340 0.000 0.000 0.213 12 R C 1.238 177.496 176.300 -0.070 0.000 1.068 12 R CA 0.987 56.840 56.100 -0.412 0.000 1.004 12 R CB -0.054 29.963 30.300 -0.472 0.000 0.873 12 R HN 0.410 nan 8.270 nan 0.000 0.467 13 I N -0.648 119.910 120.570 -0.020 0.000 3.039 13 I HA -0.032 4.138 4.170 0.000 0.000 0.270 13 I C 1.840 178.035 176.117 0.130 0.000 1.150 13 I CA 0.984 62.345 61.300 0.101 0.000 1.448 13 I CB -0.456 37.558 38.000 0.024 0.000 1.197 13 I HN 0.089 nan 8.210 nan 0.000 0.450 14 L N 0.063 121.346 121.223 0.101 0.000 2.515 14 L HA 0.147 4.487 4.340 0.000 0.000 0.223 14 L C 2.246 179.222 176.870 0.176 0.000 1.079 14 L CA 0.238 55.165 54.840 0.145 0.000 0.857 14 L CB 0.033 42.157 42.059 0.108 0.000 1.050 14 L HN 0.190 nan 8.230 nan 0.000 0.476 15 E N 0.977 121.259 120.200 0.137 0.000 2.160 15 E HA -0.237 4.113 4.350 0.000 0.000 0.195 15 E C 2.025 178.700 176.600 0.124 0.000 0.991 15 E CA 1.534 58.005 56.400 0.119 0.000 0.810 15 E CB 0.164 29.939 29.700 0.124 0.000 0.742 15 E HN 0.448 nan 8.360 nan 0.000 0.466 16 S N -0.775 115.020 115.700 0.158 0.000 2.603 16 S HA 0.076 4.546 4.470 0.000 0.000 0.229 16 S C 1.343 176.115 174.600 0.287 0.000 0.972 16 S CA 0.534 58.849 58.200 0.192 0.000 0.935 16 S CB 0.066 63.406 63.200 0.234 0.000 0.769 16 S HN 0.476 nan 8.310 nan 0.000 0.536 17 G N 2.323 111.276 108.800 0.254 0.000 2.256 17 G HA2 -0.176 3.784 3.960 0.000 0.000 0.272 17 G HA3 -0.176 3.784 3.960 0.000 0.000 0.272 17 G C -1.984 173.096 174.900 0.301 0.000 1.076 17 G CA -0.265 44.980 45.100 0.241 0.000 0.882 17 G HN 0.625 nan 8.290 nan 0.000 0.497 18 P HA 0.382 nan 4.420 nan 0.000 0.272 18 P C 0.557 177.977 177.300 0.200 0.000 1.223 18 P CA -0.540 62.524 63.100 -0.061 0.000 0.784 18 P CB 1.138 32.818 31.700 -0.033 0.000 0.923 19 I N 2.954 123.615 120.570 0.152 0.000 2.752 19 I HA 0.027 4.198 4.170 0.000 0.000 0.287 19 I C 0.057 176.257 176.117 0.138 0.000 1.188 19 I CA 0.270 61.713 61.300 0.239 0.000 1.427 19 I CB 0.401 38.564 38.000 0.272 0.000 1.365 19 I HN 0.223 nan 8.210 nan 0.000 0.585 20 V N 6.117 126.103 119.914 0.120 0.000 3.040 20 V HA 0.620 4.740 4.120 0.000 0.000 0.312 20 V C -0.728 175.360 176.094 -0.009 0.000 1.115 20 V CA -1.068 61.235 62.300 0.006 0.000 0.998 20 V CB 1.804 33.562 31.823 -0.108 0.000 1.042 20 V HN 0.596 nan 8.190 nan 0.000 0.433 21 L N 2.414 123.614 121.223 -0.038 0.000 2.325 21 L HA 0.661 5.001 4.340 0.000 0.000 0.279 21 L C -0.602 176.241 176.870 -0.045 0.000 1.054 21 L CA -0.862 53.944 54.840 -0.056 0.000 0.804 21 L CB 1.853 43.858 42.059 -0.090 0.000 1.200 21 L HN 0.548 nan 8.230 nan 0.000 0.436 22 V N 1.922 121.812 119.914 -0.041 0.000 2.334 22 V HA 0.210 4.330 4.120 0.000 0.000 0.281 22 V C 0.230 176.311 176.094 -0.021 0.000 1.016 22 V CA -0.347 61.930 62.300 -0.038 0.000 0.832 22 V CB 1.349 33.142 31.823 -0.050 0.000 0.999 22 V HN 0.803 nan 8.190 nan 0.000 0.439 23 S N 4.580 120.287 115.700 0.011 0.000 2.499 23 S HA 0.728 5.199 4.470 0.000 0.000 0.279 23 S C 0.101 174.727 174.600 0.044 0.000 1.219 23 S CA -0.149 58.099 58.200 0.080 0.000 1.062 23 S CB 0.830 64.127 63.200 0.162 0.000 0.978 23 S HN 0.994 nan 8.310 nan 0.000 0.489 24 T N 2.031 116.619 114.554 0.058 0.000 2.901 24 T HA 0.638 4.988 4.350 0.000 0.000 0.293 24 T C -0.796 173.922 174.700 0.030 0.000 1.084 24 T CA -1.050 61.052 62.100 0.002 0.000 1.008 24 T CB 1.480 70.311 68.868 -0.062 0.000 1.170 24 T HN 0.676 nan 8.240 nan 0.000 0.509 25 R N 0.151 120.645 120.500 -0.010 0.000 2.532 25 R HA 0.605 4.945 4.340 0.000 0.000 0.297 25 R C 0.363 176.647 176.300 -0.028 0.000 0.984 25 R CA -0.559 55.539 56.100 -0.005 0.000 0.884 25 R CB 1.444 31.733 30.300 -0.018 0.000 1.182 25 R HN 1.051 nan 8.270 nan 0.000 0.442 26 G N 1.140 109.933 108.800 -0.011 0.000 2.634 26 G HA2 0.297 4.258 3.960 0.000 0.000 0.255 26 G HA3 0.297 4.258 3.960 0.000 0.000 0.255 26 G C 0.883 175.771 174.900 -0.020 0.000 1.205 26 G CA 0.097 45.178 45.100 -0.032 0.000 0.884 26 G HN 0.761 nan 8.290 nan 0.000 0.549 27 A N 0.060 122.865 122.820 -0.026 0.000 2.024 27 A HA -0.093 4.227 4.320 0.000 0.000 0.220 27 A C 1.875 179.459 177.584 -0.000 0.000 1.164 27 A CA 2.164 54.191 52.037 -0.015 0.000 0.643 27 A CB -0.343 18.648 19.000 -0.016 0.000 0.806 27 A HN 0.665 nan 8.150 nan 0.000 0.451 28 D N -2.210 118.199 120.400 0.014 0.000 2.349 28 D HA 0.256 4.897 4.640 0.000 0.000 0.224 28 D C 1.189 177.499 176.300 0.017 0.000 1.029 28 D CA 0.922 54.935 54.000 0.022 0.000 0.879 28 D CB -0.644 40.181 40.800 0.043 0.000 0.906 28 D HN 0.780 nan 8.370 nan 0.000 0.528 29 G N 0.299 109.105 108.800 0.010 0.000 2.176 29 G HA2 -0.324 3.637 3.960 0.000 0.000 0.253 29 G HA3 -0.324 3.637 3.960 0.000 0.000 0.253 29 G C 0.187 175.091 174.900 0.007 0.000 0.979 29 G CA -0.134 44.966 45.100 0.000 0.000 0.641 29 G HN 0.454 nan 8.290 nan 0.000 0.530 30 R N 0.868 121.389 120.500 0.034 0.000 2.298 30 R HA 0.615 4.955 4.340 0.000 0.000 0.310 30 R C 0.825 177.167 176.300 0.070 0.000 1.068 30 R CA 0.284 56.417 56.100 0.055 0.000 0.957 30 R CB 1.065 31.419 30.300 0.091 0.000 1.003 30 R HN 0.469 nan 8.270 nan 0.000 0.454 31 A N 2.967 125.821 122.820 0.057 0.000 2.332 31 A HA 0.267 4.588 4.320 0.000 0.000 0.258 31 A C -0.050 177.674 177.584 0.233 0.000 1.087 31 A CA -0.148 51.951 52.037 0.103 0.000 0.802 31 A CB 0.509 19.490 19.000 -0.033 0.000 1.042 31 A HN 0.755 nan 8.150 nan 0.000 0.489 32 N N -1.081 117.791 118.700 0.286 0.000 2.825 32 N HA 0.731 5.471 4.740 0.000 0.000 0.253 32 N C -1.358 174.269 175.510 0.195 0.000 1.426 32 N CA -0.467 52.737 53.050 0.256 0.000 0.851 32 N CB 0.983 39.595 38.487 0.209 0.000 1.470 32 N HN 0.543 nan 8.380 nan 0.000 0.517 38 F N 3.685 123.744 119.950 0.181 0.000 2.406 38 F HA 0.618 5.146 4.527 0.000 0.000 0.358 38 F C 0.737 176.645 175.800 0.180 0.000 1.161 38 F CA -1.351 56.721 58.000 0.119 0.000 1.185 38 F CB -0.359 38.739 39.000 0.164 0.000 1.421 38 F HN 0.489 nan 8.300 nan 0.000 0.576 44 H N 1.542 120.557 119.070 -0.091 0.000 2.299 44 H HA 0.096 4.652 4.556 0.000 0.000 0.302 44 H C -0.258 175.047 175.328 -0.039 0.000 1.078 44 H CA 1.643 57.624 56.048 -0.112 0.000 1.323 44 H CB 0.469 30.073 29.762 -0.263 0.000 1.381 44 H HN 0.427 nan 8.280 nan 0.000 0.498 45 E N 1.105 121.367 120.200 0.102 0.000 2.265 45 E HA 0.220 4.570 4.350 0.000 0.000 0.262 45 E C -2.493 174.125 176.600 0.031 0.000 0.889 45 E CA -2.031 54.401 56.400 0.054 0.000 0.789 45 E CB 2.449 32.174 29.700 0.042 0.000 1.221 45 E HN 0.165 nan 8.360 nan 0.000 0.414 46 P HA 0.095 nan 4.420 nan 0.000 0.271 46 P C -2.605 174.708 177.300 0.022 0.000 1.244 46 P CA -1.362 61.749 63.100 0.019 0.000 0.793 46 P CB -0.171 31.534 31.700 0.008 0.000 0.984 47 P HA 0.287 nan 4.420 nan 0.000 0.288 47 P C -0.706 176.599 177.300 0.010 0.000 1.363 47 P CA 0.187 63.300 63.100 0.023 0.000 0.837 47 P CB 0.417 32.135 31.700 0.030 0.000 0.981 48 L N 3.999 125.223 121.223 0.001 0.000 2.334 48 L HA 0.609 4.949 4.340 0.000 0.000 0.276 48 L C 0.046 176.923 176.870 0.011 0.000 1.014 48 L CA -1.190 53.654 54.840 0.006 0.000 0.815 48 L CB 2.337 44.395 42.059 -0.001 0.000 1.268 48 L HN 0.063 nan 8.230 nan 0.000 0.428 49 V N 1.052 120.987 119.914 0.034 0.000 2.656 49 V HA 0.620 4.740 4.120 0.000 0.000 0.307 49 V C 0.319 176.468 176.094 0.091 0.000 1.051 49 V CA -0.587 61.748 62.300 0.059 0.000 0.893 49 V CB 1.925 33.780 31.823 0.053 0.000 0.999 49 V HN 0.870 nan 8.190 nan 0.000 0.426 50 G N 2.474 111.342 108.800 0.114 0.000 2.332 50 G HA2 0.716 4.676 3.960 0.000 0.000 0.310 50 G HA3 0.716 4.676 3.960 0.000 0.000 0.310 50 G C -0.551 174.479 174.900 0.217 0.000 1.123 50 G CA -0.142 45.048 45.100 0.151 0.000 0.873 50 G HN 1.169 nan 8.290 nan 0.000 0.460 51 A N 2.613 125.594 122.820 0.268 0.000 2.398 51 A HA 0.660 4.980 4.320 0.000 0.000 0.301 51 A C -0.685 177.137 177.584 0.396 0.000 1.041 51 A CA -0.601 51.624 52.037 0.313 0.000 0.711 51 A CB 1.252 20.396 19.000 0.241 0.000 1.240 51 A HN 0.552 nan 8.150 nan 0.000 0.420 52 I N 3.049 123.858 120.570 0.400 0.000 2.304 52 I HA 0.387 4.557 4.170 0.000 0.000 0.291 52 I C -0.518 175.815 176.117 0.362 0.000 1.018 52 I CA -0.181 61.377 61.300 0.430 0.000 1.260 52 I CB 0.331 38.628 38.000 0.496 0.000 1.390 52 I HN 0.471 nan 8.210 nan 0.000 0.475 53 I N 5.683 126.481 120.570 0.380 0.000 2.503 53 I HA 0.411 4.581 4.170 0.000 0.000 0.282 53 I C 0.467 176.637 176.117 0.087 0.000 1.059 53 I CA -0.285 61.095 61.300 0.134 0.000 1.081 53 I CB 2.062 40.032 38.000 -0.049 0.000 1.210 53 I HN 0.599 nan 8.210 nan 0.000 0.450 54 G N 5.468 113.854 108.800 -0.690 0.000 2.521 54 G HA2 0.514 4.474 3.960 0.000 0.000 0.323 54 G HA3 0.514 4.474 3.960 0.000 0.000 0.323 54 G C -2.090 172.067 174.900 -1.238 0.000 1.211 54 G CA -1.335 42.990 45.100 -1.291 0.000 0.979 54 G HN 0.334 nan 8.290 nan 0.000 0.490 55 P HA -0.032 nan 4.420 nan 0.000 0.230 55 P C 1.105 178.217 177.300 -0.313 0.000 1.158 55 P CA 0.616 63.247 63.100 -0.782 0.000 0.769 55 P CB -0.032 31.353 31.700 -0.525 0.000 0.807 56 W N -0.012 121.252 121.300 -0.061 0.000 2.699 56 W HA 0.118 4.779 4.660 0.000 0.000 0.249 56 W C -0.481 176.058 176.519 0.032 0.000 1.280 56 W CA -0.140 57.202 57.345 -0.006 0.000 1.345 56 W CB -1.230 28.227 29.460 -0.004 0.000 1.128 56 W HN -0.200 nan 8.180 nan 0.000 0.642 57 D N 0.486 120.732 120.400 -0.257 0.000 2.198 57 D HA -0.028 4.612 4.640 0.000 0.000 0.245 57 D C 0.506 176.823 176.300 0.029 0.000 1.079 57 D CA -0.693 53.271 54.000 -0.060 0.000 0.854 57 D CB 1.181 41.885 40.800 -0.161 0.000 1.148 57 D HN -0.029 nan 8.370 nan 0.000 0.456 58 Y N 2.459 122.759 120.300 0.000 0.000 2.207 58 Y HA -0.274 4.277 4.550 0.001 0.000 0.287 58 Y C 1.989 177.890 175.900 0.002 0.000 1.156 58 Y CA 1.616 59.722 58.100 0.010 0.000 1.182 58 Y CB -0.064 38.407 38.460 0.018 0.000 0.979 58 Y HN 0.268 nan 8.280 nan 0.000 0.521 59 S N -0.689 114.972 115.700 -0.066 0.000 2.440 59 S HA -0.252 4.218 4.470 0.000 0.000 0.238 59 S C 1.920 176.379 174.600 -0.235 0.000 1.010 59 S CA 1.116 59.215 58.200 -0.167 0.000 0.972 59 S CB -0.681 62.468 63.200 -0.086 0.000 0.774 59 S HN 0.680 nan 8.310 nan 0.000 0.501 60 H N 1.383 120.279 119.070 -0.290 0.000 2.422 60 H HA -0.114 4.442 4.556 0.000 0.000 0.298 60 H C 2.264 177.434 175.328 -0.264 0.000 1.098 60 H CA 1.865 57.744 56.048 -0.281 0.000 1.315 60 H CB -0.115 29.526 29.762 -0.201 0.000 1.382 60 H HN 0.533 nan 8.280 nan 0.000 0.523 61 Q N 0.100 119.786 119.800 -0.189 0.000 2.020 61 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 61 Q C 2.469 178.310 176.000 -0.265 0.000 0.982 61 Q CA 1.574 57.249 55.803 -0.213 0.000 0.838 61 Q CB -0.135 28.424 28.738 -0.299 0.000 0.899 61 Q HN 0.491 nan 8.270 nan 0.000 0.423 62 A N 0.553 123.180 122.820 -0.322 0.000 1.933 62 A HA -0.171 4.149 4.320 0.000 0.000 0.218 62 A C 1.984 179.404 177.584 -0.273 0.000 1.175 62 A CA 1.238 53.127 52.037 -0.248 0.000 0.628 62 A CB -0.718 18.156 19.000 -0.209 0.000 0.814 62 A HN 0.477 nan 8.150 nan 0.000 0.444 63 L N -0.318 120.665 121.223 -0.400 0.000 2.046 63 L HA -0.108 4.232 4.340 0.000 0.000 0.208 63 L C 2.701 179.263 176.870 -0.514 0.000 1.077 63 L CA 2.427 56.928 54.840 -0.565 0.000 0.747 63 L CB -0.551 40.943 42.059 -0.941 0.000 0.896 63 L HN 0.370 nan 8.230 nan 0.000 0.432 64 S N -1.319 114.116 115.700 -0.441 0.000 2.406 64 S HA -0.123 4.348 4.470 0.000 0.000 0.228 64 S C 1.795 176.352 174.600 -0.073 0.000 1.020 64 S CA 1.225 59.328 58.200 -0.162 0.000 0.965 64 S CB -0.171 62.970 63.200 -0.099 0.000 0.798 64 S HN 0.613 nan 8.310 nan 0.000 0.488 65 E N -0.225 119.910 120.200 -0.109 0.000 2.250 65 E HA -0.001 4.350 4.350 0.000 0.000 0.192 65 E C 1.927 178.491 176.600 -0.060 0.000 0.986 65 E CA 1.287 57.648 56.400 -0.065 0.000 0.849 65 E CB 0.147 29.808 29.700 -0.066 0.000 0.797 65 E HN 0.759 nan 8.360 nan 0.000 0.482 66 T N -3.851 110.650 114.554 -0.089 0.000 2.969 66 T HA 0.235 4.586 4.350 0.000 0.000 0.250 66 T C 1.581 176.241 174.700 -0.066 0.000 1.021 66 T CA 0.474 62.531 62.100 -0.071 0.000 1.003 66 T CB 0.737 69.559 68.868 -0.078 0.000 1.040 66 T HN 0.176 nan 8.240 nan 0.000 0.492 67 G N 1.401 110.145 108.800 -0.094 0.000 2.179 67 G HA2 -0.207 3.754 3.960 0.000 0.000 0.257 67 G HA3 -0.207 3.754 3.960 0.000 0.000 0.257 67 G C -0.312 174.546 174.900 -0.069 0.000 1.010 67 G CA 0.463 45.523 45.100 -0.067 0.000 0.736 67 G HN 0.723 nan 8.290 nan 0.000 0.513 68 E N -1.156 118.984 120.200 -0.099 0.000 2.367 68 E HA 0.688 5.038 4.350 0.000 0.000 0.273 68 E C 0.108 176.651 176.600 -0.095 0.000 0.903 68 E CA -0.396 55.960 56.400 -0.073 0.000 0.764 68 E CB 2.470 32.141 29.700 -0.048 0.000 1.252 68 E HN 0.879 nan 8.360 nan 0.000 0.446 69 C N -1.326 117.934 119.300 -0.066 0.000 3.295 69 C HA 0.757 5.217 4.460 0.000 0.000 0.341 69 C C -1.309 173.669 174.990 -0.019 0.000 1.418 69 C CA -0.729 58.255 59.018 -0.058 0.000 1.240 69 C CB 0.423 28.104 27.740 -0.099 0.000 1.562 69 C HN 0.507 nan 8.230 nan 0.000 0.457 70 V N 1.804 121.717 119.914 -0.002 0.000 2.487 70 V HA 0.491 4.611 4.120 0.000 0.000 0.298 70 V C -0.283 175.812 176.094 0.002 0.000 1.028 70 V CA -0.354 61.958 62.300 0.020 0.000 0.860 70 V CB 1.628 33.484 31.823 0.056 0.000 0.991 70 V HN 0.798 nan 8.190 nan 0.000 0.427 71 L N 4.578 125.794 121.223 -0.012 0.000 2.261 71 L HA 0.689 5.029 4.340 0.000 0.000 0.289 71 L C 0.472 177.333 176.870 -0.016 0.000 1.059 71 L CA -0.190 54.628 54.840 -0.036 0.000 0.816 71 L CB 1.094 43.111 42.059 -0.071 0.000 1.191 71 L HN 0.744 nan 8.230 nan 0.000 0.431 72 A N 4.474 127.288 122.820 -0.010 0.000 2.271 72 A HA 0.645 4.965 4.320 0.000 0.000 0.317 72 A C -0.374 177.215 177.584 0.009 0.000 1.245 72 A CA -0.462 51.581 52.037 0.010 0.000 0.857 72 A CB 1.078 20.089 19.000 0.019 0.000 1.175 72 A HN 0.426 nan 8.150 nan 0.000 0.512 73 V N 6.257 126.197 119.914 0.043 0.000 2.318 73 V HA 0.354 4.475 4.120 0.000 0.000 0.271 73 V C -1.920 174.249 176.094 0.124 0.000 1.030 73 V CA -1.236 61.116 62.300 0.087 0.000 0.844 73 V CB 0.982 32.903 31.823 0.164 0.000 1.015 73 V HN 0.851 nan 8.190 nan 0.000 0.460 74 P HA 0.434 nan 4.420 nan 0.000 0.279 74 P C -0.312 176.994 177.300 0.010 0.000 1.276 74 P CA -0.166 62.949 63.100 0.025 0.000 0.801 74 P CB 1.443 33.113 31.700 -0.051 0.000 1.127 75 T N -3.969 110.573 114.554 -0.019 0.000 2.927 75 T HA 0.199 4.549 4.350 0.000 0.000 0.286 75 T C 1.121 175.761 174.700 -0.100 0.000 1.040 75 T CA -0.669 61.390 62.100 -0.068 0.000 1.010 75 T CB 0.672 69.502 68.868 -0.064 0.000 1.177 75 T HN 0.144 nan 8.240 nan 0.000 0.546 76 V N 1.395 121.247 119.914 -0.104 0.000 2.453 76 V HA -0.185 3.936 4.120 0.000 0.000 0.252 76 V C 2.180 178.213 176.094 -0.102 0.000 1.068 76 V CA 2.759 64.993 62.300 -0.110 0.000 1.070 76 V CB -1.140 30.638 31.823 -0.075 0.000 0.664 76 V HN 0.997 nan 8.190 nan 0.000 0.461 77 D N -0.472 119.883 120.400 -0.075 0.000 2.310 77 D HA -0.167 4.473 4.640 0.000 0.000 0.212 77 D C 1.656 177.915 176.300 -0.067 0.000 0.965 77 D CA 1.007 54.973 54.000 -0.058 0.000 0.879 77 D CB -0.255 40.524 40.800 -0.036 0.000 0.921 77 D HN 0.534 nan 8.370 nan 0.000 0.510 78 L N 0.248 121.417 121.223 -0.090 0.000 2.653 78 L HA 0.291 4.632 4.340 0.000 0.000 0.231 78 L C 2.398 179.169 176.870 -0.166 0.000 1.153 78 L CA -0.119 54.657 54.840 -0.107 0.000 0.933 78 L CB 0.152 42.153 42.059 -0.097 0.000 1.175 78 L HN -0.044 nan 8.230 nan 0.000 0.473 79 A N 0.695 123.396 122.820 -0.198 0.000 1.883 79 A HA -0.229 4.092 4.320 0.000 0.000 0.217 79 A C 2.109 179.546 177.584 -0.245 0.000 1.186 79 A CA 1.838 53.688 52.037 -0.311 0.000 0.624 79 A CB -0.175 18.626 19.000 -0.333 0.000 0.822 79 A HN 0.370 nan 8.150 nan 0.000 0.444 80 E N -0.475 119.638 120.200 -0.144 0.000 2.077 80 E HA -0.085 4.265 4.350 0.000 0.000 0.193 80 E C 2.049 178.581 176.600 -0.113 0.000 0.989 80 E CA 1.710 58.058 56.400 -0.086 0.000 0.800 80 E CB -0.876 28.804 29.700 -0.035 0.000 0.746 80 E HN 0.559 nan 8.360 nan 0.000 0.452 81 T N 0.330 114.795 114.554 -0.149 0.000 2.777 81 T HA -0.086 4.264 4.350 0.000 0.000 0.266 81 T C 1.987 176.458 174.700 -0.382 0.000 1.040 81 T CA 1.059 62.998 62.100 -0.269 0.000 1.141 81 T CB -0.251 68.496 68.868 -0.201 0.000 0.868 81 T HN -0.035 nan 8.240 nan 0.000 0.444 82 V N 1.288 121.036 119.914 -0.276 0.000 2.287 82 V HA -0.156 3.964 4.120 0.000 0.000 0.248 82 V C 2.639 178.613 176.094 -0.201 0.000 1.053 82 V CA 1.405 63.556 62.300 -0.248 0.000 1.027 82 V CB -0.710 30.972 31.823 -0.235 0.000 0.646 82 V HN 0.311 nan 8.190 nan 0.000 0.447 83 V N 0.176 119.997 119.914 -0.156 0.000 2.295 83 V HA -0.245 3.876 4.120 0.000 0.000 0.246 83 V C 2.286 178.330 176.094 -0.084 0.000 1.049 83 V CA 2.189 64.454 62.300 -0.058 0.000 1.024 83 V CB -0.722 31.118 31.823 0.029 0.000 0.648 83 V HN 0.551 nan 8.190 nan 0.000 0.447 84 D N 0.039 120.358 120.400 -0.135 0.000 2.117 84 D HA -0.127 4.513 4.640 0.000 0.000 0.197 84 D C 2.038 178.235 176.300 -0.172 0.000 0.987 84 D CA 1.281 55.227 54.000 -0.088 0.000 0.829 84 D CB -0.253 40.548 40.800 0.003 0.000 0.961 84 D HN 0.395 nan 8.370 nan 0.000 0.460 85 I N 0.718 121.023 120.570 -0.441 0.000 2.335 85 I HA -0.166 4.004 4.170 0.000 0.000 0.251 85 I C 2.181 178.237 176.117 -0.102 0.000 1.129 85 I CA 1.260 62.357 61.300 -0.339 0.000 1.402 85 I CB -0.184 37.564 38.000 -0.420 0.000 1.069 85 I HN 0.011 nan 8.210 nan 0.000 0.424 86 G N -0.268 108.481 108.800 -0.086 0.000 3.026 86 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 86 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 86 G C 0.925 175.833 174.900 0.013 0.000 1.169 86 G CA 0.034 45.121 45.100 -0.022 0.000 0.788 86 G HN 0.341 nan 8.290 nan 0.000 0.533 87 N N -0.382 118.332 118.700 0.023 0.000 2.194 87 N HA 0.137 4.877 4.740 0.000 0.000 0.231 87 N C -0.165 175.382 175.510 0.063 0.000 1.247 87 N CA 0.050 53.127 53.050 0.044 0.000 0.884 87 N CB 1.264 39.777 38.487 0.042 0.000 1.146 87 N HN 0.422 nan 8.380 nan 0.000 0.516 88 C N -1.915 117.431 119.300 0.075 0.000 3.291 88 C HA 0.749 5.210 4.460 0.000 0.000 0.316 88 C C -0.147 174.885 174.990 0.071 0.000 1.391 88 C CA -0.880 58.182 59.018 0.073 0.000 1.394 88 C CB 1.527 29.325 27.740 0.095 0.000 1.744 88 C HN 0.030 nan 8.230 nan 0.000 0.461 89 S N -0.785 114.939 115.700 0.040 0.000 2.503 89 S HA 0.649 5.120 4.470 0.000 0.000 0.301 89 S C 0.878 175.469 174.600 -0.016 0.000 1.087 89 S CA 0.400 58.623 58.200 0.038 0.000 1.042 89 S CB 1.304 64.522 63.200 0.030 0.000 1.043 89 S HN 1.658 nan 8.310 nan 0.000 0.489 90 G N 2.125 110.937 108.800 0.019 0.000 2.920 90 G HA2 -0.032 3.929 3.960 0.000 0.000 0.208 90 G HA3 -0.032 3.929 3.960 0.000 0.000 0.208 90 G C 0.925 175.610 174.900 -0.358 0.000 1.159 90 G CA 0.551 45.637 45.100 -0.023 0.000 0.784 90 G HN 0.852 nan 8.290 nan 0.000 0.535 91 D N 1.084 121.100 120.400 -0.640 0.000 2.178 91 D HA 0.019 4.659 4.640 0.000 0.000 0.201 91 D C 1.721 177.734 176.300 -0.478 0.000 0.980 91 D CA 1.278 54.643 54.000 -1.058 0.000 0.842 91 D CB -0.235 40.135 40.800 -0.718 0.000 0.948 91 D HN 0.264 nan 8.370 nan 0.000 0.472 92 A N -0.986 121.671 122.820 -0.272 0.000 2.624 92 A HA 0.511 4.831 4.320 0.000 0.000 0.287 92 A C -0.201 177.306 177.584 -0.129 0.000 1.087 92 A CA -0.422 51.516 52.037 -0.165 0.000 0.964 92 A CB 0.261 19.185 19.000 -0.127 0.000 1.231 92 A HN 0.186 nan 8.150 nan 0.000 0.551 93 L N -0.412 120.738 121.223 -0.122 0.000 2.472 93 L HA 0.559 4.899 4.340 0.000 0.000 0.260 93 L C -1.802 175.049 176.870 -0.031 0.000 0.963 93 L CA -0.320 54.458 54.840 -0.104 0.000 0.829 93 L CB 2.184 44.150 42.059 -0.154 0.000 1.348 93 L HN 0.097 nan 8.230 nan 0.000 0.408 94 D N 3.158 123.559 120.400 0.002 0.000 2.441 94 D HA 0.206 4.846 4.640 0.000 0.000 0.221 94 D C 0.591 176.975 176.300 0.141 0.000 1.156 94 D CA 0.059 54.110 54.000 0.086 0.000 0.896 94 D CB 0.822 41.668 40.800 0.078 0.000 1.028 94 D HN 0.544 nan 8.370 nan 0.000 0.509 95 K N 2.315 122.831 120.400 0.194 0.000 2.097 95 K HA -0.094 4.227 4.320 0.000 0.000 0.205 95 K C 1.566 178.351 176.600 0.308 0.000 1.050 95 K CA 0.803 57.264 56.287 0.290 0.000 0.938 95 K CB 0.032 32.699 32.500 0.279 0.000 0.718 95 K HN 0.357 nan 8.250 nan 0.000 0.442 96 F N 1.071 121.126 119.950 0.175 0.000 2.095 96 F HA -0.183 4.344 4.527 0.000 0.000 0.298 96 F C 2.584 178.450 175.800 0.110 0.000 1.104 96 F CA 1.711 59.790 58.000 0.133 0.000 1.232 96 F CB -0.798 38.246 39.000 0.073 0.000 0.987 96 F HN 0.139 nan 8.300 nan 0.000 0.475 97 G N -1.979 106.982 108.800 0.269 0.000 2.404 97 G HA2 -0.318 3.642 3.960 0.000 0.000 0.215 97 G HA3 -0.318 3.642 3.960 0.000 0.000 0.215 97 G C 1.349 176.290 174.900 0.069 0.000 1.174 97 G CA 1.136 46.320 45.100 0.140 0.000 0.780 97 G HN 0.425 nan 8.290 nan 0.000 0.537 98 H N -0.428 118.599 119.070 -0.073 0.000 2.387 98 H HA 0.040 4.596 4.556 0.000 0.000 0.299 98 H C 1.486 176.581 175.328 -0.388 0.000 1.090 98 H CA 1.309 57.182 56.048 -0.291 0.000 1.332 98 H CB -0.109 29.363 29.762 -0.482 0.000 1.386 98 H HN 0.353 nan 8.280 nan 0.000 0.516 99 F N -0.892 119.069 119.950 0.018 0.000 2.695 99 F HA 0.286 4.813 4.527 0.000 0.000 0.303 99 F C 1.782 177.556 175.800 -0.043 0.000 1.091 99 F CA 0.536 58.508 58.000 -0.045 0.000 1.300 99 F CB 0.511 39.502 39.000 -0.016 0.000 1.071 99 F HN 0.325 nan 8.300 nan 0.000 0.578 100 G N 1.422 110.286 108.800 0.107 0.000 2.176 100 G HA2 -0.288 3.673 3.960 0.000 0.000 0.252 100 G HA3 -0.288 3.673 3.960 0.000 0.000 0.252 100 G C 0.007 174.974 174.900 0.110 0.000 1.024 100 G CA -0.089 45.059 45.100 0.081 0.000 0.755 100 G HN 0.283 nan 8.290 nan 0.000 0.507 101 L N 0.107 121.424 121.223 0.157 0.000 2.360 101 L HA 0.645 4.986 4.340 0.000 0.000 0.271 101 L C 0.502 177.579 176.870 0.345 0.000 1.057 101 L CA -0.671 54.273 54.840 0.173 0.000 0.803 101 L CB 1.699 43.770 42.059 0.019 0.000 1.207 101 L HN 0.109 nan 8.230 nan 0.000 0.445 102 T N 2.473 117.204 114.554 0.295 0.000 2.772 102 T HA 0.368 4.718 4.350 0.000 0.000 0.288 102 T C -2.550 172.252 174.700 0.169 0.000 0.994 102 T CA -1.302 60.918 62.100 0.201 0.000 0.951 102 T CB 1.393 70.313 68.868 0.086 0.000 0.933 102 T HN 0.321 nan 8.240 nan 0.000 0.447 103 P HA 0.403 nan 4.420 nan 0.000 0.280 103 P C -0.970 176.225 177.300 -0.175 0.000 1.244 103 P CA -0.434 62.461 63.100 -0.342 0.000 0.784 103 P CB 0.945 32.150 31.700 -0.825 0.000 0.913 104 V N 5.421 125.256 119.914 -0.132 0.000 2.540 104 V HA 0.352 4.472 4.120 0.000 0.000 0.302 104 V C -2.288 173.716 176.094 -0.150 0.000 1.035 104 V CA -2.372 59.847 62.300 -0.134 0.000 0.873 104 V CB 1.812 33.554 31.823 -0.134 0.000 0.992 104 V HN 0.452 nan 8.190 nan 0.000 0.428 105 P HA 0.254 nan 4.420 nan 0.000 0.268 105 P C -0.322 176.885 177.300 -0.155 0.000 1.204 105 P CA 0.263 63.283 63.100 -0.133 0.000 0.768 105 P CB 0.584 32.215 31.700 -0.115 0.000 0.842 106 A N 3.064 125.826 122.820 -0.096 0.000 2.272 106 A HA 0.193 4.513 4.320 0.000 0.000 0.275 106 A C 1.383 178.962 177.584 -0.008 0.000 1.096 106 A CA -0.173 51.836 52.037 -0.047 0.000 0.822 106 A CB 0.223 19.242 19.000 0.033 0.000 1.088 106 A HN 0.589 nan 8.150 nan 0.000 0.495 107 Q N -1.158 118.701 119.800 0.099 0.000 2.204 107 Q HA -0.056 4.284 4.340 0.000 0.000 0.198 107 Q C 1.503 177.554 176.000 0.085 0.000 0.946 107 Q CA 1.737 57.609 55.803 0.116 0.000 0.859 107 Q CB 0.129 29.028 28.738 0.269 0.000 0.946 107 Q HN 0.948 nan 8.270 nan 0.000 0.474 108 T N -3.011 111.597 114.554 0.090 0.000 3.003 108 T HA 0.283 4.633 4.350 0.000 0.000 0.261 108 T C 0.198 174.917 174.700 0.032 0.000 1.003 108 T CA 0.194 62.327 62.100 0.054 0.000 0.917 108 T CB 0.545 69.444 68.868 0.052 0.000 1.084 108 T HN 0.106 nan 8.240 nan 0.000 0.522 109 V N -2.286 117.647 119.914 0.031 0.000 3.130 109 V HA 0.645 4.765 4.120 0.000 0.000 0.310 109 V C -0.395 175.698 176.094 -0.002 0.000 1.158 109 V CA -0.896 61.411 62.300 0.011 0.000 1.029 109 V CB 2.135 33.965 31.823 0.011 0.000 1.057 109 V HN -0.096 nan 8.190 nan 0.000 0.436 110 D N 0.900 121.292 120.400 -0.014 0.000 2.350 110 D HA 0.322 4.963 4.640 0.000 0.000 0.213 110 D C 0.992 177.273 176.300 -0.031 0.000 1.031 110 D CA 1.005 54.990 54.000 -0.026 0.000 0.861 110 D CB 0.826 41.609 40.800 -0.028 0.000 0.926 110 D HN 0.961 nan 8.370 nan 0.000 0.520 111 A N 2.400 125.207 122.820 -0.020 0.000 2.440 111 A HA 0.349 4.669 4.320 0.000 0.000 0.251 111 A C -2.240 175.338 177.584 -0.010 0.000 1.089 111 A CA -0.809 51.222 52.037 -0.010 0.000 0.779 111 A CB 0.198 19.198 19.000 0.000 0.000 1.022 111 A HN -0.046 nan 8.150 nan 0.000 0.492 112 P HA 0.375 nan 4.420 nan 0.000 0.281 112 P C -0.538 176.786 177.300 0.041 0.000 1.249 112 P CA -0.323 62.744 63.100 -0.055 0.000 0.810 112 P CB 0.742 32.307 31.700 -0.225 0.000 1.008 113 L N 1.031 122.258 121.223 0.006 0.000 2.453 113 L HA 0.304 4.644 4.340 0.000 0.000 0.261 113 L C 0.364 177.303 176.870 0.116 0.000 1.179 113 L CA -0.891 53.975 54.840 0.044 0.000 0.813 113 L CB 0.288 42.319 42.059 -0.047 0.000 1.110 113 L HN 0.098 nan 8.230 nan 0.000 0.466 114 V N 1.911 121.910 119.914 0.143 0.000 2.328 114 V HA 0.193 4.313 4.120 0.000 0.000 0.278 114 V C 0.906 177.059 176.094 0.098 0.000 1.021 114 V CA -0.596 61.819 62.300 0.192 0.000 0.838 114 V CB 1.094 32.998 31.823 0.134 0.000 0.999 114 V HN 0.710 nan 8.190 nan 0.000 0.447 115 R N 4.402 124.957 120.500 0.091 0.000 2.103 115 R HA -0.177 4.163 4.340 0.000 0.000 0.242 115 R C 1.705 178.035 176.300 0.050 0.000 1.142 115 R CA 2.013 58.139 56.100 0.043 0.000 0.960 115 R CB -0.225 30.096 30.300 0.035 0.000 0.858 115 R HN 0.709 nan 8.270 nan 0.000 0.439 116 Q N -1.038 118.799 119.800 0.061 0.000 2.435 116 Q HA 0.112 4.452 4.340 0.000 0.000 0.207 116 Q C -0.008 176.030 176.000 0.064 0.000 0.956 116 Q CA 0.506 56.341 55.803 0.054 0.000 0.917 116 Q CB 0.086 28.849 28.738 0.040 0.000 0.997 116 Q HN 0.224 nan 8.270 nan 0.000 0.497 117 C N 0.129 119.469 119.300 0.067 0.000 2.463 117 C HA 0.092 4.552 4.460 0.000 0.000 0.380 117 C C 1.343 176.414 174.990 0.135 0.000 1.264 117 C CA -1.333 57.740 59.018 0.092 0.000 2.161 117 C CB -0.198 27.579 27.740 0.063 0.000 2.515 117 C HN 0.730 nan 8.230 nan 0.000 0.565 118 W N 3.133 124.435 121.300 0.004 0.000 2.358 118 W HA 0.126 4.787 4.660 0.000 0.000 0.303 118 W C 0.809 177.347 176.519 0.033 0.000 1.208 118 W CA 1.714 59.067 57.345 0.014 0.000 1.274 118 W CB -0.009 29.451 29.460 0.000 0.000 1.138 118 W HN 0.728 nan 8.180 nan 0.000 0.515 119 A N 1.132 123.850 122.820 -0.170 0.000 2.386 119 A HA 0.572 4.892 4.320 0.000 0.000 0.311 119 A C -1.214 176.314 177.584 -0.094 0.000 1.068 119 A CA -0.799 51.022 52.037 -0.360 0.000 0.743 119 A CB 0.944 19.641 19.000 -0.505 0.000 1.258 119 A HN 0.209 nan 8.150 nan 0.000 0.429 120 N N 1.313 119.987 118.700 -0.043 0.000 2.410 120 N HA 0.485 5.225 4.740 0.000 0.000 0.287 120 N C -1.922 173.624 175.510 0.061 0.000 1.044 120 N CA -0.300 52.784 53.050 0.058 0.000 0.881 120 N CB 1.902 40.476 38.487 0.144 0.000 1.405 120 N HN 0.437 nan 8.380 nan 0.000 0.490 121 L N 2.212 123.445 121.223 0.016 0.000 2.316 121 L HA 0.332 4.672 4.340 0.000 0.000 0.280 121 L C 0.469 177.348 176.870 0.014 0.000 1.006 121 L CA -0.436 54.390 54.840 -0.022 0.000 0.836 121 L CB 1.198 43.226 42.059 -0.052 0.000 1.221 121 L HN 0.278 nan 8.230 nan 0.000 0.418 122 E N 2.390 122.612 120.200 0.037 0.000 2.344 122 E HA 0.315 4.665 4.350 0.000 0.000 0.270 122 E C -0.890 175.716 176.600 0.010 0.000 1.021 122 E CA -0.177 56.254 56.400 0.052 0.000 0.887 122 E CB 0.916 30.677 29.700 0.101 0.000 0.997 122 E HN 0.495 nan 8.360 nan 0.000 0.429 123 C N 2.817 122.120 119.300 0.004 0.000 2.712 123 C HA 0.510 4.970 4.460 0.000 0.000 0.308 123 C C -0.017 174.969 174.990 -0.007 0.000 1.201 123 C CA -0.796 58.219 59.018 -0.005 0.000 1.554 123 C CB 1.498 29.231 27.740 -0.011 0.000 2.117 123 C HN 0.787 nan 8.230 nan 0.000 0.480 124 R N 1.161 121.661 120.500 -0.000 0.000 2.589 124 R HA 0.692 5.032 4.340 0.000 0.000 0.293 124 R C -1.176 175.136 176.300 0.020 0.000 0.963 124 R CA -0.381 55.720 56.100 0.002 0.000 0.905 124 R CB 1.237 31.541 30.300 0.007 0.000 1.144 124 R HN 0.616 nan 8.270 nan 0.000 0.459 125 V N 5.916 125.846 119.914 0.026 0.000 2.446 125 V HA -0.014 4.107 4.120 0.000 0.000 0.276 125 V C 1.231 177.375 176.094 0.084 0.000 1.030 125 V CA 0.218 62.571 62.300 0.089 0.000 1.033 125 V CB 1.023 32.923 31.823 0.129 0.000 0.993 125 V HN 0.793 nan 8.190 nan 0.000 0.477 126 V N 0.681 120.644 119.914 0.082 0.000 3.263 126 V HA 0.396 4.516 4.120 0.000 0.000 0.248 126 V C 0.445 176.567 176.094 0.047 0.000 1.145 126 V CA 0.689 63.019 62.300 0.051 0.000 1.107 126 V CB 0.623 32.464 31.823 0.030 0.000 0.797 126 V HN 0.747 nan 8.190 nan 0.000 0.467 127 D N 1.288 121.726 120.400 0.063 0.000 2.616 127 D HA 0.257 4.897 4.640 0.000 0.000 0.238 127 D C -0.777 175.541 176.300 0.030 0.000 1.354 127 D CA 0.086 54.100 54.000 0.023 0.000 0.970 127 D CB 1.795 42.580 40.800 -0.025 0.000 1.369 127 D HN 0.474 nan 8.370 nan 0.000 0.585 128 D N 1.621 122.023 120.400 0.003 0.000 2.388 128 D HA 0.142 4.782 4.640 0.000 0.000 0.221 128 D C 1.583 177.803 176.300 -0.134 0.000 1.133 128 D CA -0.257 53.665 54.000 -0.130 0.000 0.831 128 D CB 0.000 40.739 40.800 -0.101 0.000 0.962 128 D HN 0.470 nan 8.370 nan 0.000 0.502 129 G N 0.032 108.802 108.800 -0.050 0.000 2.462 129 G HA2 -0.256 3.705 3.960 0.000 0.000 0.220 129 G HA3 -0.256 3.705 3.960 0.000 0.000 0.220 129 G C 0.462 175.494 174.900 0.220 0.000 1.121 129 G CA 0.269 45.383 45.100 0.024 0.000 0.758 129 G HN 0.264 nan 8.290 nan 0.000 0.559 130 W N 0.180 121.401 121.300 -0.132 0.000 2.966 130 W HA 0.672 5.332 4.660 0.000 0.000 0.406 130 W C 1.862 178.258 176.519 -0.205 0.000 1.027 130 W CA -1.138 56.150 57.345 -0.094 0.000 1.930 130 W CB -0.302 29.197 29.460 0.065 0.000 1.144 130 W HN 0.239 nan 8.180 nan 0.000 0.626 131 A N 0.200 122.878 122.820 -0.237 0.000 1.873 131 A HA -0.166 4.154 4.320 0.000 0.000 0.215 131 A C 2.231 179.663 177.584 -0.253 0.000 1.186 131 A CA 2.028 53.710 52.037 -0.592 0.000 0.616 131 A CB -0.532 17.708 19.000 -1.266 0.000 0.823 131 A HN 0.042 nan 8.150 nan 0.000 0.442 132 R N -0.389 120.014 120.500 -0.162 0.000 2.075 132 R HA -0.044 4.297 4.340 0.000 0.000 0.232 132 R C 2.457 178.668 176.300 -0.149 0.000 1.126 132 R CA 1.717 57.758 56.100 -0.098 0.000 0.963 132 R CB -1.032 29.224 30.300 -0.074 0.000 0.858 132 R HN 0.748 nan 8.270 nan 0.000 0.435 133 R N -1.818 118.533 120.500 -0.247 0.000 2.070 133 R HA -0.111 4.230 4.340 0.000 0.000 0.233 133 R C 0.991 176.952 176.300 -0.565 0.000 1.137 133 R CA 2.380 58.159 56.100 -0.535 0.000 0.945 133 R CB -0.149 29.620 30.300 -0.886 0.000 0.845 133 R HN 0.524 nan 8.270 nan 0.000 0.430 134 Y N -0.663 119.550 120.300 -0.144 0.000 2.672 134 Y HA 0.304 4.854 4.550 0.000 0.000 0.252 134 Y C -0.192 175.738 175.900 0.051 0.000 1.132 134 Y CA -0.757 57.312 58.100 -0.052 0.000 1.228 134 Y CB 0.736 39.157 38.460 -0.065 0.000 1.310 134 Y HN 0.123 nan 8.280 nan 0.000 0.549 135 N N 0.431 119.205 118.700 0.123 0.000 2.714 135 N HA -0.203 4.537 4.740 0.000 0.000 0.250 135 N C -0.627 174.958 175.510 0.124 0.000 1.117 135 N CA 0.641 53.765 53.050 0.123 0.000 0.719 135 N CB -1.218 37.399 38.487 0.217 0.000 1.081 135 N HN 0.267 nan 8.380 nan 0.000 0.557 136 L N 0.177 121.418 121.223 0.030 0.000 2.289 136 L HA 0.572 4.913 4.340 0.000 0.000 0.285 136 L C -0.748 176.010 176.870 -0.188 0.000 1.049 136 L CA -0.506 54.394 54.840 0.099 0.000 0.804 136 L CB 0.513 42.728 42.059 0.260 0.000 1.195 136 L HN 0.119 nan 8.230 nan 0.000 0.428 137 W N 4.710 126.093 121.300 0.137 0.000 2.600 137 W HA 0.622 5.282 4.660 0.000 0.000 0.325 137 W C -0.908 175.650 176.519 0.065 0.000 1.034 137 W CA -0.829 56.564 57.345 0.080 0.000 1.226 137 W CB 1.742 31.224 29.460 0.037 0.000 1.379 137 W HN 0.191 nan 8.180 nan 0.000 0.466 138 V N 5.359 125.406 119.914 0.222 0.000 2.383 138 V HA 0.393 4.513 4.120 0.000 0.000 0.275 138 V C 0.059 176.233 176.094 0.134 0.000 1.036 138 V CA -0.722 61.658 62.300 0.134 0.000 0.889 138 V CB 0.332 32.185 31.823 0.050 0.000 0.985 138 V HN 0.395 nan 8.190 nan 0.000 0.459 139 L N 4.242 125.529 121.223 0.106 0.000 2.334 139 L HA 0.648 4.988 4.340 0.000 0.000 0.276 139 L C -0.061 176.833 176.870 0.040 0.000 1.014 139 L CA -0.491 54.391 54.840 0.071 0.000 0.815 139 L CB 2.048 44.140 42.059 0.056 0.000 1.268 139 L HN 0.627 nan 8.230 nan 0.000 0.428 140 E N 1.547 121.762 120.200 0.026 0.000 2.158 140 E HA 0.388 4.739 4.350 0.000 0.000 0.271 140 E C -1.246 175.356 176.600 0.002 0.000 0.911 140 E CA -0.751 55.656 56.400 0.012 0.000 0.767 140 E CB 1.925 31.631 29.700 0.009 0.000 1.120 140 E HN 0.317 nan 8.360 nan 0.000 0.405 141 V N 5.481 125.391 119.914 -0.005 0.000 2.521 141 V HA -0.028 4.092 4.120 0.000 0.000 0.286 141 V C 0.905 176.980 176.094 -0.032 0.000 1.034 141 V CA -0.001 62.286 62.300 -0.022 0.000 1.045 141 V CB 1.172 32.977 31.823 -0.030 0.000 0.974 141 V HN 0.808 nan 8.190 nan 0.000 0.480 142 Q N 3.620 123.398 119.800 -0.036 0.000 2.226 142 Q HA 0.241 4.581 4.340 0.000 0.000 0.199 142 Q C 0.384 176.331 176.000 -0.089 0.000 0.945 142 Q CA 0.778 56.556 55.803 -0.041 0.000 0.861 142 Q CB 0.480 29.211 28.738 -0.011 0.000 0.953 142 Q HN 0.581 nan 8.270 nan 0.000 0.490 143 R N -0.200 120.220 120.500 -0.134 0.000 2.668 143 R HA 0.579 4.920 4.340 0.000 0.000 0.272 143 R C -0.783 175.262 176.300 -0.425 0.000 1.019 143 R CA -0.453 55.457 56.100 -0.318 0.000 0.894 143 R CB 1.575 31.703 30.300 -0.287 0.000 1.228 143 R HN -0.009 nan 8.270 nan 0.000 0.460 144 I N 1.184 121.357 120.570 -0.663 0.000 2.498 144 I HA 0.441 4.611 4.170 0.000 0.000 0.290 144 I C -1.093 174.546 176.117 -0.797 0.000 1.032 144 I CA -0.712 60.260 61.300 -0.546 0.000 1.073 144 I CB 1.800 39.600 38.000 -0.333 0.000 1.251 144 I HN 0.373 nan 8.210 nan 0.000 0.426 145 W N 6.824 128.037 121.300 -0.146 0.000 2.587 145 W HA 0.651 5.311 4.660 0.000 0.000 0.324 145 W C -0.730 175.630 176.519 -0.266 0.000 1.040 145 W CA -0.607 56.641 57.345 -0.161 0.000 1.222 145 W CB 1.496 30.886 29.460 -0.117 0.000 1.381 145 W HN 0.020 nan 8.180 nan 0.000 0.483 146 I N 2.582 123.106 120.570 -0.077 0.000 2.465 146 I HA 0.084 4.255 4.170 0.000 0.000 0.291 146 I C -0.469 175.548 176.117 -0.168 0.000 1.014 146 I CA -0.858 60.241 61.300 -0.335 0.000 1.093 146 I CB 1.753 39.512 38.000 -0.402 0.000 1.267 146 I HN 0.417 nan 8.210 nan 0.000 0.431 147 D N 4.426 124.703 120.400 -0.205 0.000 2.470 147 D HA 0.062 4.702 4.640 0.000 0.000 0.226 147 D C 1.388 177.757 176.300 0.115 0.000 1.196 147 D CA -0.052 53.951 54.000 0.005 0.000 0.979 147 D CB 0.631 41.474 40.800 0.073 0.000 1.059 147 D HN 0.666 nan 8.370 nan 0.000 0.515 148 T N -0.032 114.575 114.554 0.088 0.000 3.072 148 T HA 0.015 4.365 4.350 0.000 0.000 0.266 148 T C 1.598 176.378 174.700 0.134 0.000 1.127 148 T CA 0.612 62.795 62.100 0.138 0.000 1.107 148 T CB 0.131 69.051 68.868 0.087 0.000 0.910 148 T HN 0.222 nan 8.240 nan 0.000 0.513 149 A N 0.788 123.673 122.820 0.109 0.000 2.178 149 A HA 0.319 4.640 4.320 0.000 0.000 0.211 149 A C 1.420 179.061 177.584 0.095 0.000 1.157 149 A CA -0.391 51.697 52.037 0.085 0.000 0.780 149 A CB -0.373 18.663 19.000 0.060 0.000 0.828 149 A HN 0.462 nan 8.150 nan 0.000 0.476 150 R N 0.558 121.143 120.500 0.142 0.000 2.570 150 R HA 0.093 4.434 4.340 0.000 0.000 0.277 150 R C 0.617 176.964 176.300 0.078 0.000 1.039 150 R CA 0.266 56.444 56.100 0.130 0.000 1.065 150 R CB 0.418 30.852 30.300 0.224 0.000 0.964 150 R HN 0.357 nan 8.270 nan 0.000 0.428 151 K N 1.759 122.184 120.400 0.041 0.000 2.067 151 K HA -0.091 4.229 4.320 0.000 0.000 0.203 151 K C 0.247 176.836 176.600 -0.018 0.000 1.048 151 K CA 0.830 57.124 56.287 0.013 0.000 0.954 151 K CB 0.114 32.620 32.500 0.010 0.000 0.737 151 K HN 0.409 nan 8.250 nan 0.000 0.444 152 E N 1.278 121.464 120.200 -0.023 0.000 2.152 152 E HA 0.004 4.354 4.350 0.000 0.000 0.285 152 E C -0.132 176.398 176.600 -0.117 0.000 1.043 152 E CA 0.034 56.398 56.400 -0.060 0.000 0.839 152 E CB 0.953 30.627 29.700 -0.043 0.000 1.069 152 E HN 0.215 nan 8.360 nan 0.000 0.399 153 T N 1.114 115.544 114.554 -0.206 0.000 3.111 153 T HA 0.304 4.655 4.350 0.000 0.000 0.284 153 T C 0.354 174.796 174.700 -0.429 0.000 0.983 153 T CA -0.528 61.308 62.100 -0.440 0.000 0.900 153 T CB 0.015 68.539 68.868 -0.573 0.000 1.132 153 T HN 0.281 nan 8.240 nan 0.000 0.531 154 R N 1.595 121.952 120.500 -0.238 0.000 2.401 154 R HA 0.485 4.826 4.340 0.000 0.000 0.299 154 R C -0.073 176.128 176.300 -0.164 0.000 1.064 154 R CA -0.203 55.792 56.100 -0.174 0.000 1.000 154 R CB 0.547 30.792 30.300 -0.092 0.000 0.973 154 R HN 0.370 nan 8.270 nan 0.000 0.438 155 L N 4.587 125.717 121.223 -0.155 0.000 2.439 155 L HA 0.509 4.849 4.340 0.000 0.000 0.259 155 L C 0.535 177.337 176.870 -0.113 0.000 1.129 155 L CA -0.740 54.008 54.840 -0.153 0.000 0.803 155 L CB 0.617 42.567 42.059 -0.183 0.000 1.161 155 L HN 0.580 nan 8.230 nan 0.000 0.462 156 I N -2.390 118.076 120.570 -0.175 0.000 2.689 156 I HA 0.491 4.661 4.170 0.000 0.000 0.299 156 I C -0.977 175.095 176.117 -0.075 0.000 1.059 156 I CA -0.651 60.632 61.300 -0.029 0.000 1.055 156 I CB 2.155 40.115 38.000 -0.066 0.000 1.243 156 I HN 0.483 nan 8.210 nan 0.000 0.425 157 H N 3.555 122.820 119.070 0.325 0.000 2.609 157 H HA 0.317 4.874 4.556 0.000 0.000 0.344 157 H C -1.192 174.319 175.328 0.305 0.000 1.040 157 H CA -0.563 55.659 56.048 0.290 0.000 1.216 157 H CB 1.856 31.705 29.762 0.146 0.000 1.529 157 H HN 0.705 nan 8.280 nan 0.000 0.519 158 H N 2.720 121.898 119.070 0.179 0.000 2.767 158 H HA 0.040 4.596 4.556 0.000 0.000 0.316 158 H C 0.137 175.379 175.328 -0.144 0.000 1.059 158 H CA 0.080 55.971 56.048 -0.263 0.000 1.461 158 H CB 0.947 30.593 29.762 -0.193 0.000 1.475 158 H HN 0.703 nan 8.280 nan 0.000 0.531 159 Q N 3.544 123.064 119.800 -0.466 0.000 2.220 159 Q HA 0.214 4.555 4.340 0.000 0.000 0.205 159 Q C 0.378 176.064 176.000 -0.522 0.000 0.865 159 Q CA 0.137 55.724 55.803 -0.360 0.000 0.960 159 Q CB 1.183 29.802 28.738 -0.197 0.000 1.097 159 Q HN 0.995 nan 8.270 nan 0.000 0.493 160 G N 1.199 109.303 108.800 -1.159 0.000 2.692 160 G HA2 -0.168 3.792 3.960 0.000 0.000 0.686 160 G HA3 -0.168 3.792 3.960 0.000 0.000 0.686 160 G C -0.549 174.088 174.900 -0.438 0.000 1.243 160 G CA -0.557 44.037 45.100 -0.844 0.000 0.782 160 G HN 0.303 nan 8.290 nan 0.000 0.625 161 D N -0.801 119.543 120.400 -0.093 0.000 2.911 161 D HA -0.115 4.525 4.640 0.000 0.000 0.227 161 D C 1.775 178.128 176.300 0.089 0.000 1.164 161 D CA 3.244 57.259 54.000 0.025 0.000 0.782 161 D CB -1.349 39.431 40.800 -0.033 0.000 1.094 161 D HN 2.541 nan 8.370 nan 0.000 0.425 162 G N 0.214 109.174 108.800 0.266 0.000 2.159 162 G HA2 -0.382 3.579 3.960 0.000 0.000 0.256 162 G HA3 -0.382 3.579 3.960 0.000 0.000 0.256 162 G C 0.267 175.223 174.900 0.093 0.000 0.977 162 G CA 0.542 45.749 45.100 0.178 0.000 0.652 162 G HN 0.645 nan 8.290 nan 0.000 0.531 163 R N -0.437 120.012 120.500 -0.086 0.000 2.349 163 R HA 0.700 5.040 4.340 0.000 0.000 0.299 163 R C -0.849 175.274 176.300 -0.296 0.000 1.027 163 R CA -0.498 55.559 56.100 -0.072 0.000 0.958 163 R CB 0.302 30.557 30.300 -0.075 0.000 1.047 163 R HN 0.021 nan 8.270 nan 0.000 0.468 164 F N 1.116 121.138 119.950 0.120 0.000 2.576 164 F HA 0.301 4.828 4.527 0.000 0.000 0.313 164 F C 0.095 175.952 175.800 0.096 0.000 1.078 164 F CA -0.751 57.329 58.000 0.133 0.000 0.921 164 F CB 2.277 41.350 39.000 0.121 0.000 1.232 164 F HN 0.515 nan 8.300 nan 0.000 0.459 165 S N 1.055 116.920 115.700 0.275 0.000 2.554 165 S HA 0.780 5.251 4.470 0.000 0.000 0.278 165 S C -0.829 173.931 174.600 0.267 0.000 1.242 165 S CA -0.717 57.604 58.200 0.202 0.000 1.051 165 S CB 1.420 64.685 63.200 0.109 0.000 0.986 165 S HN 0.381 nan 8.310 nan 0.000 0.502 166 V N 2.582 122.598 119.914 0.170 0.000 2.435 166 V HA 0.298 4.418 4.120 0.000 0.000 0.290 166 V C -0.244 175.915 176.094 0.108 0.000 1.030 166 V CA -0.971 61.408 62.300 0.131 0.000 0.881 166 V CB 1.338 33.200 31.823 0.066 0.000 0.983 166 V HN 0.871 nan 8.190 nan 0.000 0.445 167 D N 3.407 123.878 120.400 0.118 0.000 2.525 167 D HA 0.261 4.901 4.640 0.000 0.000 0.235 167 D C 0.613 176.927 176.300 0.023 0.000 1.137 167 D CA 0.855 54.900 54.000 0.075 0.000 0.868 167 D CB 1.491 42.326 40.800 0.059 0.000 1.180 167 D HN 0.716 nan 8.370 nan 0.000 0.465 168 G N 1.886 110.693 108.800 0.011 0.000 3.271 168 G HA2 0.115 4.075 3.960 0.000 0.000 0.174 168 G HA3 0.115 4.075 3.960 0.000 0.000 0.174 168 G C -0.082 174.813 174.900 -0.007 0.000 1.385 168 G CA -0.382 44.718 45.100 -0.000 0.000 0.979 168 G HN 0.347 nan 8.290 nan 0.000 0.610 169 D N 0.444 120.841 120.400 -0.006 0.000 2.357 169 D HA 0.380 5.020 4.640 0.000 0.000 0.242 169 D C -0.141 176.156 176.300 -0.005 0.000 1.153 169 D CA 0.657 54.653 54.000 -0.007 0.000 0.918 169 D CB 1.058 41.855 40.800 -0.004 0.000 1.181 169 D HN 0.046 nan 8.370 nan 0.000 0.435 170 T N 1.257 115.808 114.554 -0.004 0.000 2.794 170 T HA 0.437 4.788 4.350 0.000 0.000 0.280 170 T C 0.224 174.928 174.700 0.006 0.000 0.987 170 T CA -0.639 61.461 62.100 0.001 0.000 0.993 170 T CB 0.680 69.549 68.868 0.001 0.000 0.939 170 T HN 0.063 nan 8.240 nan 0.000 0.449 171 L N 2.975 124.204 121.223 0.010 0.000 2.312 171 L HA 0.496 4.837 4.340 0.000 0.000 0.281 171 L C 0.168 177.051 176.870 0.021 0.000 1.070 171 L CA -0.746 54.102 54.840 0.014 0.000 0.805 171 L CB 0.771 42.838 42.059 0.013 0.000 1.174 171 L HN 0.529 nan 8.230 nan 0.000 0.434 172 D N 4.055 124.469 120.400 0.023 0.000 2.464 172 D HA 0.281 4.921 4.640 0.000 0.000 0.243 172 D C -0.010 176.310 176.300 0.034 0.000 1.104 172 D CA -0.259 53.759 54.000 0.031 0.000 0.883 172 D CB 1.137 41.955 40.800 0.029 0.000 1.050 172 D HN 0.415 nan 8.370 nan 0.000 0.524 173 L N 2.708 123.955 121.223 0.041 0.000 2.848 173 L HA 0.314 4.655 4.340 0.000 0.000 0.240 173 L C 2.135 179.039 176.870 0.057 0.000 1.232 173 L CA -0.334 54.533 54.840 0.044 0.000 1.031 173 L CB 0.646 42.731 42.059 0.043 0.000 1.338 173 L HN 0.395 nan 8.230 nan 0.000 0.509 174 G N 0.892 109.727 108.800 0.058 0.000 2.450 174 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 174 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 174 G C 1.499 176.437 174.900 0.064 0.000 1.130 174 G CA 0.786 45.928 45.100 0.070 0.000 0.760 174 G HN 0.583 nan 8.290 nan 0.000 0.557 175 E N 0.851 121.080 120.200 0.048 0.000 2.265 175 E HA -0.103 4.247 4.350 0.000 0.000 0.196 175 E C 1.081 177.704 176.600 0.039 0.000 0.996 175 E CA 0.454 56.877 56.400 0.038 0.000 0.832 175 E CB -0.174 29.543 29.700 0.029 0.000 0.756 175 E HN 0.251 nan 8.360 nan 0.000 0.491 179 K N 0.070 120.251 120.400 -0.364 0.000 2.418 179 K HA 0.251 4.571 4.320 0.000 0.000 0.195 179 K C -0.046 175.946 176.600 -1.013 0.000 1.035 179 K CA 0.398 56.202 56.287 -0.804 0.000 1.003 179 K CB 0.149 31.976 32.500 -1.122 0.000 0.793 179 K HN 0.627 nan 8.250 nan 0.000 0.494 180 W N 1.671 122.951 121.300 -0.033 0.000 2.300 180 W HA 0.281 4.941 4.660 0.000 0.000 0.366 180 W C -0.011 176.481 176.519 -0.046 0.000 0.913 180 W CA -1.175 56.136 57.345 -0.057 0.000 2.200 180 W CB 0.553 29.977 29.460 -0.060 0.000 1.182 180 W HN -0.249 nan 8.180 nan 0.000 0.586 181 R N 0.000 120.545 120.500 0.076 0.000 2.786 181 R HA 0.000 4.340 4.340 0.000 0.000 0.208 181 R CA 0.000 56.135 56.100 0.058 0.000 0.921 181 R CB 0.000 30.306 30.300 0.010 0.000 0.687 181 R HN 0.000 nan 8.270 nan 0.000 0.535