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 2gl0_1_A DATA FIRST_RESID 5 DATA SEQUENCE SIKFELIDVP IPQGTNVIIG QAHFIKTVED LYEALVTSVP GVKFGIAFCE DATA SEQUENCE ASGKRLVRHE ANDEELRNLA IDLCKKIAAG HVFVIYIRNA WPINVLNAIK DATA SEQUENCE NVPEVVRIFA ATANPLKVIV AEVEPERRGV VGVVDGHSPL GVETEKDREE DATA SEQUENCE RKKFLREVVK YKL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.548 174.600 -0.087 0.000 1.055 5 S CA 0.000 58.177 58.200 -0.038 0.000 1.107 5 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 6 I N 1.449 121.942 120.570 -0.128 0.000 2.437 6 I HA 0.522 4.688 4.170 -0.007 0.000 0.298 6 I C 0.044 175.934 176.117 -0.378 0.000 0.984 6 I CA -0.447 60.666 61.300 -0.311 0.000 1.214 6 I CB 1.571 39.278 38.000 -0.487 0.000 1.365 6 I HN 0.603 nan 8.210 nan 0.000 0.469 7 K N 5.930 126.085 120.400 -0.408 0.000 2.293 7 K HA 0.454 4.770 4.320 -0.007 0.000 0.267 7 K C -1.581 174.767 176.600 -0.420 0.000 1.010 7 K CA -0.503 55.623 56.287 -0.268 0.000 0.875 7 K CB 0.735 33.150 32.500 -0.143 0.000 1.106 7 K HN 0.308 nan 8.250 nan 0.000 0.450 8 F N 2.885 122.821 119.950 -0.023 0.000 2.405 8 F HA 0.310 4.833 4.527 -0.007 0.000 0.355 8 F C 0.529 176.311 175.800 -0.030 0.000 1.121 8 F CA -0.401 57.581 58.000 -0.029 0.000 1.112 8 F CB 1.341 40.324 39.000 -0.028 0.000 1.126 8 F HN 0.437 nan 8.300 nan 0.000 0.481 9 E N 3.044 123.313 120.200 0.115 0.000 2.235 9 E HA 0.642 4.988 4.350 -0.007 0.000 0.265 9 E C -1.287 175.342 176.600 0.048 0.000 0.940 9 E CA -1.029 55.406 56.400 0.058 0.000 0.819 9 E CB 2.365 32.075 29.700 0.015 0.000 1.206 9 E HN 0.437 nan 8.360 nan 0.000 0.409 10 L N 2.912 124.150 121.223 0.025 0.000 2.319 10 L HA 0.475 4.811 4.340 -0.007 0.000 0.281 10 L C -0.814 176.057 176.870 0.002 0.000 1.005 10 L CA -0.420 54.424 54.840 0.007 0.000 0.828 10 L CB 1.020 43.080 42.059 0.002 0.000 1.227 10 L HN 0.358 nan 8.230 nan 0.000 0.415 11 I N 2.171 122.738 120.570 -0.005 0.000 2.354 11 I HA 0.215 4.381 4.170 -0.007 0.000 0.286 11 I C -0.226 175.895 176.117 0.006 0.000 1.007 11 I CA -0.345 60.956 61.300 0.001 0.000 1.167 11 I CB 1.433 39.431 38.000 -0.002 0.000 1.320 11 I HN 0.480 nan 8.210 nan 0.000 0.458 12 D N 5.645 126.054 120.400 0.015 0.000 2.351 12 D HA 0.260 4.896 4.640 -0.007 0.000 0.251 12 D C -0.681 175.645 176.300 0.043 0.000 1.137 12 D CA 0.142 54.156 54.000 0.023 0.000 0.879 12 D CB 1.110 41.924 40.800 0.023 0.000 1.181 12 D HN 0.131 nan 8.370 nan 0.000 0.448 13 V N 6.147 126.093 119.914 0.054 0.000 2.370 13 V HA 0.367 4.483 4.120 -0.007 0.000 0.279 13 V C -1.975 174.191 176.094 0.120 0.000 1.029 13 V CA -1.594 60.762 62.300 0.093 0.000 0.870 13 V CB 1.263 33.130 31.823 0.072 0.000 0.984 13 V HN 0.595 nan 8.190 nan 0.000 0.451 14 P HA 0.471 nan 4.420 nan 0.000 0.281 14 P C -0.730 176.711 177.300 0.235 0.000 1.252 14 P CA -0.033 63.151 63.100 0.140 0.000 0.778 14 P CB 0.506 32.255 31.700 0.081 0.000 0.895 15 I N 4.637 125.317 120.570 0.184 0.000 2.542 15 I HA 0.264 4.430 4.170 -0.007 0.000 0.278 15 I C -2.295 173.908 176.117 0.143 0.000 1.069 15 I CA -2.202 59.233 61.300 0.225 0.000 1.100 15 I CB 1.518 39.629 38.000 0.184 0.000 1.204 15 I HN 0.120 nan 8.210 nan 0.000 0.470 16 P HA 0.058 nan 4.420 nan 0.000 0.268 16 P C -0.350 176.998 177.300 0.080 0.000 1.208 16 P CA -0.244 62.900 63.100 0.073 0.000 0.777 16 P CB 0.512 32.236 31.700 0.040 0.000 0.875 17 Q N 0.788 120.624 119.800 0.060 0.000 2.283 17 Q HA 0.168 4.504 4.340 -0.007 0.000 0.301 17 Q C 1.340 177.366 176.000 0.044 0.000 1.063 17 Q CA 1.515 57.353 55.803 0.058 0.000 0.952 17 Q CB -0.140 28.626 28.738 0.045 0.000 1.166 17 Q HN 0.858 nan 8.270 nan 0.000 0.381 18 G N 2.041 110.864 108.800 0.040 0.000 2.299 18 G HA2 -0.322 3.634 3.960 -0.007 0.000 0.237 18 G HA3 -0.322 3.634 3.960 -0.007 0.000 0.237 18 G C 0.353 175.245 174.900 -0.013 0.000 1.027 18 G CA 0.324 45.417 45.100 -0.011 0.000 0.619 18 G HN 0.758 nan 8.290 nan 0.000 0.513 19 T N -0.460 114.129 114.554 0.058 0.000 2.882 19 T HA 0.627 4.973 4.350 -0.007 0.000 0.287 19 T C -0.037 174.739 174.700 0.128 0.000 1.014 19 T CA 0.327 62.497 62.100 0.116 0.000 1.049 19 T CB 1.838 70.846 68.868 0.234 0.000 1.001 19 T HN 0.419 nan 8.240 nan 0.000 0.525 20 N N -0.411 118.364 118.700 0.126 0.000 2.380 20 N HA 0.640 5.376 4.740 -0.007 0.000 0.290 20 N C -1.628 173.882 175.510 -0.001 0.000 1.236 20 N CA -0.811 52.301 53.050 0.103 0.000 0.780 20 N CB 2.234 40.799 38.487 0.131 0.000 1.438 20 N HN 0.624 nan 8.380 nan 0.000 0.491 21 V N 1.533 121.379 119.914 -0.114 0.000 2.555 21 V HA 0.611 4.727 4.120 -0.007 0.000 0.302 21 V C -1.215 174.798 176.094 -0.135 0.000 1.038 21 V CA -0.563 61.532 62.300 -0.341 0.000 0.887 21 V CB 0.962 32.451 31.823 -0.557 0.000 0.991 21 V HN 0.542 nan 8.190 nan 0.000 0.434 22 I N 7.393 127.904 120.570 -0.099 0.000 2.418 22 I HA 0.517 4.683 4.170 -0.007 0.000 0.287 22 I C -0.718 175.398 176.117 -0.002 0.000 1.008 22 I CA -0.368 60.935 61.300 0.005 0.000 1.104 22 I CB 1.800 39.852 38.000 0.086 0.000 1.264 22 I HN 0.396 nan 8.210 nan 0.000 0.438 23 I N 5.016 125.559 120.570 -0.044 0.000 2.465 23 I HA 0.793 4.959 4.170 -0.007 0.000 0.291 23 I C 0.296 176.266 176.117 -0.244 0.000 1.014 23 I CA -0.384 60.848 61.300 -0.113 0.000 1.093 23 I CB 2.100 40.094 38.000 -0.010 0.000 1.267 23 I HN 0.705 nan 8.210 nan 0.000 0.431 24 G N 4.104 112.451 108.800 -0.756 0.000 2.645 24 G HA2 0.449 4.405 3.960 -0.007 0.000 0.292 24 G HA3 0.449 4.405 3.960 -0.007 0.000 0.292 24 G C -2.138 172.334 174.900 -0.714 0.000 1.415 24 G CA -0.451 44.071 45.100 -0.964 0.000 0.785 24 G HN 0.495 nan 8.290 nan 0.000 0.483 25 Q N -0.641 118.953 119.800 -0.343 0.000 2.337 25 Q HA 0.703 5.039 4.340 -0.007 0.000 0.266 25 Q C -0.185 176.038 176.000 0.372 0.000 1.023 25 Q CA -0.554 55.328 55.803 0.131 0.000 0.829 25 Q CB 1.920 30.735 28.738 0.128 0.000 1.306 25 Q HN 0.919 nan 8.270 nan 0.000 0.449 26 A N 2.616 125.756 122.820 0.533 0.000 3.827 26 A HA 0.803 5.119 4.320 -0.007 0.000 0.199 26 A C -1.336 176.408 177.584 0.266 0.000 0.867 26 A CA -0.149 52.119 52.037 0.385 0.000 0.776 26 A CB 1.212 20.354 19.000 0.236 0.000 1.446 26 A HN 0.950 nan 8.150 nan 0.000 0.768 27 H N -2.640 116.367 119.070 -0.105 0.000 2.984 27 H HA 0.465 5.017 4.556 -0.008 0.000 0.298 27 H C -0.825 174.479 175.328 -0.040 0.000 1.378 27 H CA -0.153 55.554 56.048 -0.568 0.000 1.241 27 H CB -0.133 29.415 29.762 -0.357 0.000 1.894 27 H HN 1.977 nan 8.280 nan 0.000 0.511 28 F N 1.030 120.875 119.950 -0.176 0.000 2.147 28 F HA -0.234 4.289 4.527 -0.008 0.000 0.427 28 F C 0.594 176.345 175.800 -0.081 0.000 1.258 28 F CA 0.451 58.389 58.000 -0.104 0.000 1.337 28 F CB -0.505 38.275 39.000 -0.367 0.000 3.313 28 F HN 0.751 nan 8.300 nan 0.000 0.555 29 I N 3.500 123.687 120.570 -0.638 0.000 2.493 29 I HA -0.132 4.034 4.170 -0.007 0.000 0.254 29 I C 2.220 177.888 176.117 -0.748 0.000 1.160 29 I CA 1.903 62.889 61.300 -0.524 0.000 1.445 29 I CB -0.461 37.332 38.000 -0.346 0.000 1.086 29 I HN 0.598 nan 8.210 nan 0.000 0.433 30 K N -0.183 119.548 120.400 -1.115 0.000 2.442 30 K HA -0.127 4.189 4.320 -0.007 0.000 0.198 30 K C 1.732 178.060 176.600 -0.454 0.000 1.042 30 K CA 1.309 57.239 56.287 -0.595 0.000 0.958 30 K CB -0.057 32.229 32.500 -0.356 0.000 0.766 30 K HN 0.350 nan 8.250 nan 0.000 0.474 31 T N 0.515 114.693 114.554 -0.627 0.000 2.653 31 T HA -0.190 4.156 4.350 -0.007 0.000 0.268 31 T C 1.796 176.164 174.700 -0.553 0.000 1.035 31 T CA 1.918 63.597 62.100 -0.701 0.000 1.154 31 T CB -0.401 67.672 68.868 -1.324 0.000 0.862 31 T HN 0.278 nan 8.240 nan 0.000 0.441 32 V N 0.529 120.155 119.914 -0.480 0.000 2.407 32 V HA -0.137 3.979 4.120 -0.007 0.000 0.248 32 V C 2.149 178.183 176.094 -0.100 0.000 1.055 32 V CA 1.608 63.792 62.300 -0.194 0.000 1.049 32 V CB -0.768 31.031 31.823 -0.040 0.000 0.662 32 V HN 0.466 nan 8.190 nan 0.000 0.455 33 E N 0.401 120.519 120.200 -0.138 0.000 2.076 33 E HA -0.155 4.191 4.350 -0.007 0.000 0.190 33 E C 1.980 178.580 176.600 -0.001 0.000 0.979 33 E CA 1.370 57.738 56.400 -0.054 0.000 0.807 33 E CB -0.225 29.416 29.700 -0.097 0.000 0.761 33 E HN 0.612 nan 8.360 nan 0.000 0.454 34 D N 0.831 121.169 120.400 -0.103 0.000 2.219 34 D HA -0.084 4.552 4.640 -0.007 0.000 0.205 34 D C 2.033 178.245 176.300 -0.146 0.000 0.970 34 D CA 0.631 54.563 54.000 -0.113 0.000 0.851 34 D CB -0.043 40.665 40.800 -0.153 0.000 0.943 34 D HN 0.129 nan 8.370 nan 0.000 0.488 35 L N -0.504 120.605 121.223 -0.190 0.000 2.023 35 L HA -0.153 4.183 4.340 -0.007 0.000 0.205 35 L C 2.341 179.097 176.870 -0.191 0.000 1.073 35 L CA 0.842 55.542 54.840 -0.234 0.000 0.745 35 L CB -0.617 41.251 42.059 -0.318 0.000 0.900 35 L HN 0.027 nan 8.230 nan 0.000 0.435 36 Y N 1.580 121.783 120.300 -0.161 0.000 2.029 36 Y HA -0.399 4.147 4.550 -0.006 0.000 0.269 36 Y C 2.527 178.353 175.900 -0.123 0.000 1.201 36 Y CA 2.317 60.365 58.100 -0.086 0.000 1.115 36 Y CB -0.213 38.282 38.460 0.059 0.000 0.945 36 Y HN 0.239 nan 8.280 nan 0.000 0.497 37 E N -0.167 119.986 120.200 -0.077 0.000 2.150 37 E HA -0.150 4.196 4.350 -0.007 0.000 0.193 37 E C 2.358 178.827 176.600 -0.218 0.000 0.985 37 E CA 0.750 57.067 56.400 -0.138 0.000 0.814 37 E CB -0.347 29.357 29.700 0.005 0.000 0.752 37 E HN 0.615 nan 8.360 nan 0.000 0.466 38 A N 1.493 124.182 122.820 -0.219 0.000 1.930 38 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 38 A C 2.225 179.649 177.584 -0.266 0.000 1.175 38 A CA 0.891 52.806 52.037 -0.204 0.000 0.627 38 A CB -0.496 18.395 19.000 -0.182 0.000 0.815 38 A HN 0.098 nan 8.150 nan 0.000 0.443 39 L N -0.010 120.959 121.223 -0.424 0.000 2.005 39 L HA -0.131 4.205 4.340 -0.007 0.000 0.207 39 L C 2.583 179.176 176.870 -0.462 0.000 1.072 39 L CA 1.469 55.973 54.840 -0.561 0.000 0.744 39 L CB -0.770 40.645 42.059 -1.074 0.000 0.895 39 L HN 0.382 nan 8.230 nan 0.000 0.433 40 V N -3.373 116.235 119.914 -0.510 0.000 2.759 40 V HA -0.141 3.976 4.120 -0.007 0.000 0.256 40 V C 2.075 178.079 176.094 -0.150 0.000 1.080 40 V CA 1.822 63.966 62.300 -0.259 0.000 1.101 40 V CB -1.503 30.142 31.823 -0.297 0.000 0.698 40 V HN 0.636 nan 8.190 nan 0.000 0.477 41 T N -3.976 110.480 114.554 -0.163 0.000 3.105 41 T HA 0.234 4.580 4.350 -0.007 0.000 0.253 41 T C 1.506 176.159 174.700 -0.079 0.000 1.047 41 T CA 0.654 62.698 62.100 -0.093 0.000 0.944 41 T CB 0.332 69.153 68.868 -0.078 0.000 1.016 41 T HN 0.409 nan 8.240 nan 0.000 0.544 42 S N 0.596 116.238 115.700 -0.096 0.000 2.441 42 S HA 0.337 4.803 4.470 -0.007 0.000 0.224 42 S C 0.436 175.013 174.600 -0.038 0.000 1.043 42 S CA -0.086 58.073 58.200 -0.068 0.000 0.948 42 S CB 0.295 63.444 63.200 -0.085 0.000 0.810 42 S HN 0.421 nan 8.310 nan 0.000 0.504 43 V N 2.267 122.159 119.914 -0.037 0.000 2.711 43 V HA 0.268 4.384 4.120 -0.007 0.000 0.304 43 V C -2.111 173.981 176.094 -0.002 0.000 1.097 43 V CA -1.456 60.838 62.300 -0.010 0.000 0.906 43 V CB 1.941 33.762 31.823 -0.003 0.000 1.015 43 V HN 0.027 nan 8.190 nan 0.000 0.427 44 P HA -0.088 nan 4.420 nan 0.000 0.215 44 P C 1.565 178.876 177.300 0.018 0.000 1.157 44 P CA 1.657 64.764 63.100 0.011 0.000 0.868 44 P CB 0.240 31.946 31.700 0.010 0.000 0.788 45 G N -0.471 108.338 108.800 0.015 0.000 2.534 45 G HA2 -0.089 3.867 3.960 -0.007 0.000 0.217 45 G HA3 -0.089 3.867 3.960 -0.007 0.000 0.217 45 G C 0.483 175.404 174.900 0.035 0.000 1.128 45 G CA -0.121 44.989 45.100 0.017 0.000 0.784 45 G HN 0.327 nan 8.290 nan 0.000 0.542 46 V N 1.479 121.427 119.914 0.056 0.000 2.557 46 V HA 0.179 4.295 4.120 -0.007 0.000 0.301 46 V C -0.363 175.849 176.094 0.197 0.000 1.026 46 V CA -0.041 62.323 62.300 0.106 0.000 1.137 46 V CB 0.645 32.522 31.823 0.090 0.000 0.917 46 V HN 0.055 nan 8.190 nan 0.000 0.484 47 K N 7.819 128.310 120.400 0.152 0.000 2.159 47 K HA 0.607 4.923 4.320 -0.007 0.000 0.266 47 K C -0.592 176.146 176.600 0.230 0.000 0.975 47 K CA -0.082 56.258 56.287 0.088 0.000 0.865 47 K CB 1.568 34.080 32.500 0.020 0.000 1.087 47 K HN 0.672 nan 8.250 nan 0.000 0.446 48 F N -2.130 117.848 119.950 0.046 0.000 2.779 48 F HA 0.739 5.263 4.527 -0.004 0.000 0.316 48 F C -0.597 175.271 175.800 0.113 0.000 1.164 48 F CA -1.336 56.713 58.000 0.081 0.000 0.924 48 F CB 1.439 40.475 39.000 0.061 0.000 1.348 48 F HN 0.413 nan 8.300 nan 0.000 0.467 49 G N 0.762 109.826 108.800 0.441 0.000 2.740 49 G HA2 0.610 4.566 3.960 -0.007 0.000 0.296 49 G HA3 0.610 4.566 3.960 -0.007 0.000 0.296 49 G C -2.551 172.618 174.900 0.449 0.000 1.439 49 G CA -0.791 44.517 45.100 0.346 0.000 1.066 49 G HN 1.094 nan 8.290 nan 0.000 0.527 50 I N 1.388 122.219 120.570 0.435 0.000 2.433 50 I HA 0.919 5.085 4.170 -0.007 0.000 0.292 50 I C -0.200 176.121 176.117 0.339 0.000 1.001 50 I CA -1.063 60.455 61.300 0.363 0.000 1.119 50 I CB 1.738 39.912 38.000 0.290 0.000 1.289 50 I HN 0.836 nan 8.210 nan 0.000 0.438 51 A N 6.111 129.140 122.820 0.347 0.000 2.469 51 A HA 0.902 5.218 4.320 -0.007 0.000 0.299 51 A C -1.743 176.104 177.584 0.439 0.000 1.098 51 A CA -0.496 51.751 52.037 0.350 0.000 0.737 51 A CB 1.173 20.334 19.000 0.267 0.000 1.312 51 A HN 0.893 nan 8.150 nan 0.000 0.414 52 F N 0.789 120.864 119.950 0.210 0.000 2.605 52 F HA 0.507 5.031 4.527 -0.007 0.000 0.320 52 F C -1.182 174.725 175.800 0.177 0.000 1.159 52 F CA -0.984 57.147 58.000 0.218 0.000 0.999 52 F CB 1.287 40.385 39.000 0.163 0.000 1.258 52 F HN 0.586 nan 8.300 nan 0.000 0.464 53 C N 5.415 124.411 119.300 -0.506 0.000 2.256 53 C HA 0.330 4.786 4.460 -0.007 0.000 0.333 53 C C 0.452 174.948 174.990 -0.824 0.000 1.183 53 C CA -0.642 58.106 59.018 -0.450 0.000 1.692 53 C CB -0.596 26.998 27.740 -0.244 0.000 2.274 53 C HN 0.843 nan 8.230 nan 0.000 0.509 54 E N 1.900 121.784 120.200 -0.527 0.000 2.452 54 E HA 0.225 4.572 4.350 -0.007 0.000 0.261 54 E C 0.636 177.094 176.600 -0.237 0.000 0.987 54 E CA 0.066 56.315 56.400 -0.251 0.000 0.926 54 E CB 0.545 30.238 29.700 -0.012 0.000 0.934 54 E HN 0.832 nan 8.360 nan 0.000 0.452 55 A N 3.640 126.294 122.820 -0.276 0.000 2.503 55 A HA 0.204 4.520 4.320 -0.007 0.000 0.263 55 A C -0.164 177.319 177.584 -0.169 0.000 1.258 55 A CA 0.288 52.141 52.037 -0.306 0.000 0.936 55 A CB 0.158 18.818 19.000 -0.568 0.000 1.070 55 A HN 0.526 nan 8.150 nan 0.000 0.522 56 S N -3.333 112.324 115.700 -0.072 0.000 2.671 56 S HA 0.732 5.198 4.470 -0.007 0.000 0.277 56 S C 0.852 175.461 174.600 0.016 0.000 1.165 56 S CA 0.274 58.466 58.200 -0.014 0.000 0.822 56 S CB 0.783 64.000 63.200 0.029 0.000 1.150 56 S HN 1.890 nan 8.310 nan 0.000 0.479 57 G N 1.977 110.791 108.800 0.024 0.000 2.665 57 G HA2 -0.385 3.571 3.960 -0.007 0.000 0.326 57 G HA3 -0.385 3.571 3.960 -0.007 0.000 0.326 57 G C 0.695 175.605 174.900 0.016 0.000 1.231 57 G CA 0.909 46.025 45.100 0.027 0.000 0.992 57 G HN 0.914 nan 8.290 nan 0.000 0.549 58 K N 1.127 121.540 120.400 0.021 0.000 2.283 58 K HA 0.030 4.346 4.320 -0.007 0.000 0.202 58 K C 1.135 177.738 176.600 0.005 0.000 1.048 58 K CA 0.786 57.081 56.287 0.014 0.000 0.948 58 K CB -0.094 32.418 32.500 0.020 0.000 0.742 58 K HN 0.518 nan 8.250 nan 0.000 0.458 59 R N 0.693 121.191 120.500 -0.003 0.000 3.322 59 R HA -0.177 4.159 4.340 -0.007 0.000 0.253 59 R C -0.863 175.426 176.300 -0.019 0.000 0.987 59 R CA 0.177 56.261 56.100 -0.027 0.000 0.666 59 R CB -2.238 28.040 30.300 -0.038 0.000 1.072 59 R HN 0.142 nan 8.270 nan 0.000 0.447 60 L N -0.128 121.097 121.223 0.004 0.000 2.357 60 L HA 0.331 4.667 4.340 -0.007 0.000 0.273 60 L C 0.813 177.701 176.870 0.030 0.000 1.080 60 L CA -1.003 53.851 54.840 0.024 0.000 0.803 60 L CB 1.325 43.410 42.059 0.044 0.000 1.174 60 L HN -0.134 nan 8.230 nan 0.000 0.443 61 V N 3.937 123.882 119.914 0.052 0.000 2.421 61 V HA 0.104 4.220 4.120 -0.007 0.000 0.271 61 V C 0.395 176.610 176.094 0.201 0.000 1.031 61 V CA -0.394 61.964 62.300 0.095 0.000 1.032 61 V CB -0.326 31.549 31.823 0.086 0.000 1.009 61 V HN 0.575 nan 8.190 nan 0.000 0.477 62 R N 4.455 125.089 120.500 0.223 0.000 2.357 62 R HA 0.515 4.851 4.340 -0.007 0.000 0.296 62 R C -0.267 176.191 176.300 0.264 0.000 1.052 62 R CA -0.406 55.818 56.100 0.207 0.000 0.988 62 R CB 1.017 31.453 30.300 0.226 0.000 1.025 62 R HN 1.028 nan 8.270 nan 0.000 0.469 63 H N -1.592 117.543 119.070 0.108 0.000 2.894 63 H HA 0.588 5.140 4.556 -0.007 0.000 0.367 63 H C -0.859 174.520 175.328 0.085 0.000 1.144 63 H CA -0.967 55.151 56.048 0.117 0.000 1.180 63 H CB 2.048 31.871 29.762 0.100 0.000 1.758 63 H HN 0.252 nan 8.280 nan 0.000 0.541 64 E N 1.008 121.334 120.200 0.210 0.000 2.343 64 E HA 0.792 5.138 4.350 -0.007 0.000 0.270 64 E C -1.063 175.694 176.600 0.261 0.000 0.895 64 E CA -1.012 55.478 56.400 0.149 0.000 0.767 64 E CB 2.802 32.584 29.700 0.136 0.000 1.248 64 E HN 0.885 nan 8.360 nan 0.000 0.440 65 A N 1.599 124.499 122.820 0.133 0.000 2.601 65 A HA 0.478 4.794 4.320 -0.007 0.000 0.291 65 A C -0.893 176.553 177.584 -0.231 0.000 1.075 65 A CA -0.693 51.311 52.037 -0.055 0.000 0.671 65 A CB 1.008 20.013 19.000 0.009 0.000 1.277 65 A HN 0.618 nan 8.150 nan 0.000 0.417 66 N N 0.597 118.984 118.700 -0.522 0.000 2.299 66 N HA 0.246 4.982 4.740 -0.007 0.000 0.246 66 N C -1.077 174.299 175.510 -0.223 0.000 1.254 66 N CA 0.182 53.039 53.050 -0.322 0.000 0.879 66 N CB 1.121 39.401 38.487 -0.345 0.000 1.214 66 N HN 0.532 nan 8.380 nan 0.000 0.510 67 D N 0.136 120.428 120.400 -0.181 0.000 2.738 67 D HA 0.125 4.761 4.640 -0.007 0.000 0.218 67 D C 0.058 176.315 176.300 -0.072 0.000 1.345 67 D CA -0.128 53.809 54.000 -0.105 0.000 0.943 67 D CB 1.750 42.495 40.800 -0.092 0.000 1.514 67 D HN -0.178 nan 8.370 nan 0.000 0.585 68 E N 2.168 122.335 120.200 -0.056 0.000 2.072 68 E HA -0.135 4.211 4.350 -0.007 0.000 0.190 68 E C 1.383 177.949 176.600 -0.056 0.000 0.982 68 E CA 0.665 57.038 56.400 -0.046 0.000 0.803 68 E CB 0.093 29.771 29.700 -0.037 0.000 0.755 68 E HN 0.765 nan 8.360 nan 0.000 0.453 69 E N 0.740 120.905 120.200 -0.059 0.000 2.086 69 E HA -0.226 4.120 4.350 -0.007 0.000 0.205 69 E C 2.126 178.661 176.600 -0.108 0.000 1.027 69 E CA 1.455 57.809 56.400 -0.077 0.000 0.830 69 E CB -0.139 29.521 29.700 -0.067 0.000 0.751 69 E HN 0.193 nan 8.360 nan 0.000 0.456 70 L N 0.060 121.233 121.223 -0.084 0.000 2.179 70 L HA -0.034 4.302 4.340 -0.007 0.000 0.208 70 L C 2.927 179.776 176.870 -0.034 0.000 1.096 70 L CA 0.655 55.444 54.840 -0.085 0.000 0.779 70 L CB -0.465 41.610 42.059 0.028 0.000 0.922 70 L HN 0.125 nan 8.230 nan 0.000 0.443 71 R N 0.736 121.229 120.500 -0.011 0.000 2.091 71 R HA -0.176 4.160 4.340 -0.007 0.000 0.238 71 R C 1.936 178.212 176.300 -0.040 0.000 1.136 71 R CA 1.710 57.821 56.100 0.018 0.000 0.959 71 R CB -0.095 30.209 30.300 0.007 0.000 0.856 71 R HN 0.411 nan 8.270 nan 0.000 0.437 72 N N 0.654 119.302 118.700 -0.087 0.000 2.171 72 N HA -0.096 4.640 4.740 -0.007 0.000 0.184 72 N C 1.938 177.380 175.510 -0.112 0.000 1.021 72 N CA 0.920 53.907 53.050 -0.103 0.000 0.854 72 N CB -0.236 38.192 38.487 -0.097 0.000 0.994 72 N HN 0.211 nan 8.380 nan 0.000 0.426 73 L N 0.803 121.905 121.223 -0.202 0.000 1.989 73 L HA -0.173 4.163 4.340 -0.007 0.000 0.211 73 L C 2.434 179.239 176.870 -0.107 0.000 1.071 73 L CA 1.528 56.159 54.840 -0.348 0.000 0.749 73 L CB -0.571 40.921 42.059 -0.944 0.000 0.890 73 L HN 0.116 nan 8.230 nan 0.000 0.431 74 A N 0.022 122.877 122.820 0.057 0.000 1.902 74 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 74 A C 2.217 179.912 177.584 0.185 0.000 1.181 74 A CA 1.556 53.782 52.037 0.314 0.000 0.623 74 A CB -0.696 18.528 19.000 0.373 0.000 0.818 74 A HN 0.353 nan 8.150 nan 0.000 0.443 75 I N -0.380 120.239 120.570 0.082 0.000 2.226 75 I HA -0.249 3.917 4.170 -0.007 0.000 0.245 75 I C 2.231 178.367 176.117 0.031 0.000 1.100 75 I CA 1.905 63.224 61.300 0.032 0.000 1.374 75 I CB -0.308 37.637 38.000 -0.091 0.000 1.057 75 I HN 0.370 nan 8.210 nan 0.000 0.413 76 D N 0.469 120.879 120.400 0.017 0.000 2.144 76 D HA -0.184 4.452 4.640 -0.007 0.000 0.200 76 D C 1.988 178.317 176.300 0.047 0.000 0.978 76 D CA 0.890 54.899 54.000 0.015 0.000 0.833 76 D CB 0.121 40.916 40.800 -0.008 0.000 0.961 76 D HN 0.095 nan 8.370 nan 0.000 0.470 77 L N -0.126 121.154 121.223 0.096 0.000 2.109 77 L HA -0.029 4.307 4.340 -0.007 0.000 0.207 77 L C 2.125 179.046 176.870 0.085 0.000 1.086 77 L CA 1.234 56.142 54.840 0.114 0.000 0.760 77 L CB -0.601 41.578 42.059 0.199 0.000 0.910 77 L HN 0.210 nan 8.230 nan 0.000 0.437 78 C N -0.357 119.002 119.300 0.097 0.000 2.413 78 C HA -0.185 4.271 4.460 -0.007 0.000 0.277 78 C C 2.731 177.741 174.990 0.034 0.000 1.265 78 C CA 0.981 60.042 59.018 0.072 0.000 1.752 78 C CB -0.851 26.948 27.740 0.098 0.000 1.998 78 C HN 0.475 nan 8.230 nan 0.000 0.489 79 K N 0.174 120.592 120.400 0.030 0.000 2.155 79 K HA -0.087 4.229 4.320 -0.007 0.000 0.203 79 K C 2.083 178.686 176.600 0.006 0.000 1.052 79 K CA 1.076 57.370 56.287 0.011 0.000 0.948 79 K CB -0.019 32.486 32.500 0.008 0.000 0.728 79 K HN 0.477 nan 8.250 nan 0.000 0.448 80 K N 0.599 121.007 120.400 0.014 0.000 2.021 80 K HA 0.026 4.342 4.320 -0.007 0.000 0.205 80 K C 1.987 178.587 176.600 -0.001 0.000 1.047 80 K CA 0.905 57.197 56.287 0.009 0.000 0.943 80 K CB 0.031 32.542 32.500 0.018 0.000 0.725 80 K HN 0.004 nan 8.250 nan 0.000 0.439 81 I N 0.990 121.560 120.570 0.001 0.000 2.127 81 I HA -0.248 3.918 4.170 -0.007 0.000 0.241 81 I C 1.000 177.102 176.117 -0.024 0.000 1.075 81 I CA 1.010 62.300 61.300 -0.018 0.000 1.334 81 I CB -0.397 37.591 38.000 -0.020 0.000 1.040 81 I HN 0.233 nan 8.210 nan 0.000 0.405 82 A N 0.791 123.599 122.820 -0.019 0.000 2.745 82 A HA -0.082 4.234 4.320 -0.007 0.000 0.296 82 A C 0.432 177.992 177.584 -0.040 0.000 1.500 82 A CA 0.633 52.653 52.037 -0.029 0.000 0.766 82 A CB -2.042 16.942 19.000 -0.027 0.000 1.030 82 A HN 0.628 nan 8.150 nan 0.000 0.489 83 A N 0.100 122.897 122.820 -0.038 0.000 2.318 83 A HA 0.734 5.050 4.320 -0.007 0.000 0.317 83 A C 0.799 178.357 177.584 -0.043 0.000 1.159 83 A CA 0.292 52.307 52.037 -0.036 0.000 0.799 83 A CB 0.600 19.584 19.000 -0.027 0.000 1.194 83 A HN 2.117 nan 8.150 nan 0.000 0.479 84 G N 0.642 109.400 108.800 -0.070 0.000 2.265 84 G HA2 0.361 4.317 3.960 -0.007 0.000 0.240 84 G HA3 0.361 4.317 3.960 -0.007 0.000 0.240 84 G C 0.411 175.298 174.900 -0.021 0.000 1.270 84 G CA 0.983 46.001 45.100 -0.136 0.000 0.901 84 G HN 1.250 nan 8.290 nan 0.000 0.507 85 H N -1.396 117.590 119.070 -0.139 0.000 3.642 85 H HA -0.218 4.335 4.556 -0.005 0.000 0.185 85 H C 0.762 176.214 175.328 0.206 0.000 0.992 85 H CA 0.214 56.254 56.048 -0.012 0.000 1.216 85 H CB -1.333 28.571 29.762 0.236 0.000 1.055 85 H HN 0.440 nan 8.280 nan 0.000 0.351 86 V N 1.963 122.005 119.914 0.213 0.000 2.843 86 V HA 0.135 4.251 4.120 -0.007 0.000 0.305 86 V C 0.399 176.695 176.094 0.336 0.000 1.065 86 V CA 0.924 63.363 62.300 0.232 0.000 1.116 86 V CB 0.232 32.129 31.823 0.123 0.000 0.968 86 V HN 0.298 nan 8.190 nan 0.000 0.487 87 F N 3.430 123.582 119.950 0.337 0.000 2.546 87 F HA 0.891 5.412 4.527 -0.010 0.000 0.320 87 F C -0.834 175.098 175.800 0.219 0.000 1.076 87 F CA -1.270 56.925 58.000 0.325 0.000 0.928 87 F CB 1.618 40.836 39.000 0.363 0.000 1.189 87 F HN 0.156 nan 8.300 nan 0.000 0.465 88 V N 4.287 124.445 119.914 0.408 0.000 2.588 88 V HA 0.515 4.632 4.120 -0.007 0.000 0.304 88 V C -0.398 175.897 176.094 0.335 0.000 1.042 88 V CA -0.752 61.705 62.300 0.260 0.000 0.877 88 V CB 1.808 33.757 31.823 0.210 0.000 0.996 88 V HN 0.778 nan 8.190 nan 0.000 0.425 89 I N 4.490 125.202 120.570 0.235 0.000 2.436 89 I HA 0.478 4.644 4.170 -0.007 0.000 0.289 89 I C -1.268 174.894 176.117 0.075 0.000 1.010 89 I CA -0.595 60.839 61.300 0.223 0.000 1.098 89 I CB 1.813 39.921 38.000 0.181 0.000 1.266 89 I HN 0.485 nan 8.210 nan 0.000 0.434 90 Y N 6.519 126.924 120.300 0.174 0.000 2.342 90 Y HA 0.665 5.212 4.550 -0.005 0.000 0.334 90 Y C 0.194 176.191 175.900 0.162 0.000 1.067 90 Y CA -0.700 57.485 58.100 0.142 0.000 1.128 90 Y CB 1.664 40.195 38.460 0.118 0.000 1.200 90 Y HN 0.362 nan 8.280 nan 0.000 0.464 91 I N 0.622 121.346 120.570 0.256 0.000 2.647 91 I HA 0.761 4.927 4.170 -0.007 0.000 0.295 91 I C -1.135 175.053 176.117 0.118 0.000 1.078 91 I CA -1.205 60.210 61.300 0.191 0.000 1.048 91 I CB 2.505 40.567 38.000 0.104 0.000 1.239 91 I HN 0.448 nan 8.210 nan 0.000 0.421 92 R N 3.174 123.723 120.500 0.081 0.000 2.807 92 R HA 0.511 4.847 4.340 -0.007 0.000 0.276 92 R C -0.605 175.666 176.300 -0.048 0.000 0.979 92 R CA -1.027 55.069 56.100 -0.007 0.000 0.928 92 R CB 1.281 31.582 30.300 0.002 0.000 1.191 92 R HN 0.830 nan 8.270 nan 0.000 0.471 93 N N -0.909 117.707 118.700 -0.141 0.000 2.776 93 N HA -0.196 4.540 4.740 -0.007 0.000 0.250 93 N C -1.344 174.076 175.510 -0.151 0.000 1.112 93 N CA 1.369 54.332 53.050 -0.146 0.000 0.733 93 N CB -0.974 37.476 38.487 -0.062 0.000 1.097 93 N HN 0.798 nan 8.380 nan 0.000 0.558 94 A N -1.124 121.560 122.820 -0.227 0.000 2.573 94 A HA 0.557 4.873 4.320 -0.007 0.000 0.299 94 A C -1.407 176.077 177.584 -0.166 0.000 1.060 94 A CA -0.868 51.083 52.037 -0.143 0.000 0.736 94 A CB 0.676 19.658 19.000 -0.031 0.000 1.280 94 A HN 0.179 nan 8.150 nan 0.000 0.401 95 W N 2.429 123.761 121.300 0.052 0.000 2.449 95 W HA 0.500 5.155 4.660 -0.007 0.000 0.331 95 W C -1.779 174.753 176.519 0.021 0.000 1.119 95 W CA -1.844 55.531 57.345 0.051 0.000 1.240 95 W CB 1.180 30.678 29.460 0.064 0.000 1.251 95 W HN 0.556 nan 8.180 nan 0.000 0.576 96 P HA -0.299 nan 4.420 nan 0.000 0.216 96 P C 1.496 178.855 177.300 0.097 0.000 1.154 96 P CA 2.137 65.323 63.100 0.144 0.000 0.865 96 P CB -0.142 31.633 31.700 0.125 0.000 0.789 97 I N -2.709 117.914 120.570 0.088 0.000 2.423 97 I HA -0.260 3.906 4.170 -0.007 0.000 0.254 97 I C 1.293 177.418 176.117 0.014 0.000 1.151 97 I CA 1.874 63.177 61.300 0.006 0.000 1.421 97 I CB -1.153 36.789 38.000 -0.097 0.000 1.079 97 I HN -0.067 nan 8.210 nan 0.000 0.431 98 N N 1.178 119.925 118.700 0.078 0.000 2.381 98 N HA -0.081 4.655 4.740 -0.007 0.000 0.182 98 N C 1.454 176.972 175.510 0.013 0.000 1.025 98 N CA 1.371 54.453 53.050 0.054 0.000 0.888 98 N CB 0.169 38.708 38.487 0.087 0.000 0.965 98 N HN 0.578 nan 8.380 nan 0.000 0.438 99 V N -3.934 115.984 119.914 0.006 0.000 3.411 99 V HA 0.249 4.365 4.120 -0.007 0.000 0.287 99 V C 1.417 177.493 176.094 -0.030 0.000 1.543 99 V CA -0.145 62.137 62.300 -0.031 0.000 1.028 99 V CB -0.400 31.391 31.823 -0.055 0.000 0.840 99 V HN 0.069 nan 8.190 nan 0.000 0.435 100 L N 0.849 122.066 121.223 -0.009 0.000 2.027 100 L HA -0.012 4.324 4.340 -0.007 0.000 0.206 100 L C 2.589 179.450 176.870 -0.014 0.000 1.074 100 L CA 1.998 56.837 54.840 -0.003 0.000 0.745 100 L CB -0.432 41.631 42.059 0.008 0.000 0.898 100 L HN 0.354 nan 8.230 nan 0.000 0.433 101 N N -0.001 118.686 118.700 -0.021 0.000 2.166 101 N HA -0.148 4.588 4.740 -0.007 0.000 0.186 101 N C 1.769 177.260 175.510 -0.032 0.000 1.019 101 N CA 1.369 54.404 53.050 -0.024 0.000 0.856 101 N CB -0.286 38.185 38.487 -0.026 0.000 0.993 101 N HN 0.328 nan 8.380 nan 0.000 0.426 102 A N 1.047 123.842 122.820 -0.042 0.000 1.877 102 A HA -0.092 4.225 4.320 -0.007 0.000 0.216 102 A C 2.280 179.823 177.584 -0.067 0.000 1.186 102 A CA 0.992 52.995 52.037 -0.057 0.000 0.620 102 A CB -0.684 18.273 19.000 -0.072 0.000 0.822 102 A HN 0.243 nan 8.150 nan 0.000 0.443 103 I N -0.560 119.972 120.570 -0.063 0.000 2.226 103 I HA -0.285 3.881 4.170 -0.007 0.000 0.245 103 I C 2.388 178.479 176.117 -0.043 0.000 1.100 103 I CA 1.671 62.929 61.300 -0.070 0.000 1.374 103 I CB -0.348 37.636 38.000 -0.027 0.000 1.057 103 I HN 0.304 nan 8.210 nan 0.000 0.413 104 K N 0.741 121.130 120.400 -0.018 0.000 2.152 104 K HA -0.166 4.150 4.320 -0.007 0.000 0.206 104 K C 1.303 177.893 176.600 -0.018 0.000 1.048 104 K CA 1.517 57.799 56.287 -0.007 0.000 0.933 104 K CB -0.280 32.215 32.500 -0.009 0.000 0.721 104 K HN 0.334 nan 8.250 nan 0.000 0.447 105 N N 0.070 118.751 118.700 -0.032 0.000 2.383 105 N HA 0.009 4.745 4.740 -0.007 0.000 0.192 105 N C -0.899 174.585 175.510 -0.043 0.000 1.141 105 N CA -0.078 52.953 53.050 -0.033 0.000 0.851 105 N CB 0.597 39.064 38.487 -0.033 0.000 0.976 105 N HN -0.145 nan 8.380 nan 0.000 0.465 106 V N 2.086 121.962 119.914 -0.063 0.000 2.439 106 V HA 0.077 4.193 4.120 -0.007 0.000 0.271 106 V C -1.226 174.835 176.094 -0.055 0.000 1.040 106 V CA -1.118 61.130 62.300 -0.086 0.000 1.002 106 V CB 1.236 32.968 31.823 -0.152 0.000 1.000 106 V HN 0.050 nan 8.190 nan 0.000 0.477 107 P HA -0.207 nan 4.420 nan 0.000 0.218 107 P C 1.404 178.733 177.300 0.049 0.000 1.154 107 P CA 1.294 64.396 63.100 0.005 0.000 0.872 107 P CB 0.326 32.028 31.700 0.003 0.000 0.790 108 E N -1.036 119.153 120.200 -0.019 0.000 2.118 108 E HA -0.090 4.256 4.350 -0.007 0.000 0.195 108 E C 0.451 177.104 176.600 0.088 0.000 0.992 108 E CA 0.523 56.886 56.400 -0.062 0.000 0.804 108 E CB -0.808 28.719 29.700 -0.288 0.000 0.741 108 E HN 0.043 nan 8.360 nan 0.000 0.458 109 V N 2.259 122.184 119.914 0.017 0.000 2.450 109 V HA -0.065 4.051 4.120 -0.007 0.000 0.281 109 V C 1.439 177.596 176.094 0.104 0.000 1.019 109 V CA 0.345 62.695 62.300 0.084 0.000 1.062 109 V CB 0.959 32.796 31.823 0.025 0.000 0.979 109 V HN 0.187 nan 8.190 nan 0.000 0.477 110 V N 3.387 123.377 119.914 0.127 0.000 2.795 110 V HA 0.338 4.454 4.120 -0.007 0.000 0.243 110 V C 0.699 176.791 176.094 -0.004 0.000 1.069 110 V CA 0.729 63.064 62.300 0.058 0.000 1.089 110 V CB -0.347 31.509 31.823 0.055 0.000 0.756 110 V HN 0.939 nan 8.190 nan 0.000 0.471 111 R N -0.340 120.132 120.500 -0.046 0.000 2.712 111 R HA 0.662 4.998 4.340 -0.007 0.000 0.272 111 R C -1.969 174.149 176.300 -0.303 0.000 1.032 111 R CA -0.958 55.030 56.100 -0.185 0.000 0.874 111 R CB 1.350 31.470 30.300 -0.301 0.000 1.256 111 R HN 0.189 nan 8.270 nan 0.000 0.468 112 I N 1.810 122.192 120.570 -0.313 0.000 2.436 112 I HA 0.331 4.497 4.170 -0.007 0.000 0.289 112 I C 0.009 175.924 176.117 -0.336 0.000 1.010 112 I CA -0.802 60.325 61.300 -0.287 0.000 1.098 112 I CB 1.650 39.610 38.000 -0.065 0.000 1.266 112 I HN 0.560 nan 8.210 nan 0.000 0.434 113 F N 3.925 123.828 119.950 -0.080 0.000 2.270 113 F HA 0.375 4.901 4.527 -0.001 0.000 0.295 113 F C 1.190 176.963 175.800 -0.045 0.000 1.087 113 F CA 0.153 58.116 58.000 -0.062 0.000 1.365 113 F CB 0.052 39.002 39.000 -0.084 0.000 1.056 113 F HN 0.502 nan 8.300 nan 0.000 0.506 114 A N -0.667 122.219 122.820 0.110 0.000 2.577 114 A HA 0.788 5.104 4.320 -0.007 0.000 0.297 114 A C -1.544 176.062 177.584 0.036 0.000 1.060 114 A CA -0.213 51.863 52.037 0.065 0.000 0.697 114 A CB 0.509 19.542 19.000 0.055 0.000 1.281 114 A HN 0.227 nan 8.150 nan 0.000 0.402 115 A N 1.183 124.024 122.820 0.035 0.000 2.411 115 A HA 0.905 5.221 4.320 -0.007 0.000 0.285 115 A C -0.406 177.209 177.584 0.051 0.000 1.129 115 A CA 0.122 52.183 52.037 0.039 0.000 0.736 115 A CB 1.211 20.238 19.000 0.046 0.000 1.186 115 A HN 1.958 nan 8.150 nan 0.000 0.445 116 T N 0.274 114.859 114.554 0.053 0.000 2.775 116 T HA 0.556 4.903 4.350 -0.007 0.000 0.320 116 T C -0.009 174.742 174.700 0.085 0.000 1.597 116 T CA 0.569 62.712 62.100 0.072 0.000 1.022 116 T CB 1.311 70.212 68.868 0.055 0.000 1.485 116 T HN 1.547 nan 8.240 nan 0.000 0.494 117 A N 1.996 124.886 122.820 0.116 0.000 2.469 117 A HA 0.422 4.738 4.320 -0.007 0.000 0.245 117 A C 0.580 178.228 177.584 0.106 0.000 1.221 117 A CA -0.118 51.995 52.037 0.127 0.000 0.946 117 A CB -0.070 19.038 19.000 0.179 0.000 1.049 117 A HN 0.630 nan 8.150 nan 0.000 0.529 118 N N 1.556 120.310 118.700 0.091 0.000 2.415 118 N HA 0.281 5.017 4.740 -0.007 0.000 0.248 118 N C -2.797 172.768 175.510 0.091 0.000 1.271 118 N CA -1.387 51.717 53.050 0.090 0.000 0.913 118 N CB -0.200 38.339 38.487 0.086 0.000 1.129 118 N HN 0.020 nan 8.380 nan 0.000 0.444 119 P HA -0.040 nan 4.420 nan 0.000 0.261 119 P C -0.671 176.666 177.300 0.061 0.000 1.165 119 P CA 0.337 63.498 63.100 0.102 0.000 0.759 119 P CB 0.364 32.166 31.700 0.171 0.000 0.772 120 L N 3.767 125.014 121.223 0.041 0.000 2.464 120 L HA 0.487 4.823 4.340 -0.007 0.000 0.266 120 L C -1.122 175.751 176.870 0.006 0.000 0.965 120 L CA -0.343 54.508 54.840 0.019 0.000 0.833 120 L CB 1.868 43.941 42.059 0.024 0.000 1.296 120 L HN 0.157 nan 8.230 nan 0.000 0.405 121 K N 4.168 124.559 120.400 -0.016 0.000 2.324 121 K HA 0.697 5.013 4.320 -0.007 0.000 0.253 121 K C -1.512 175.065 176.600 -0.039 0.000 0.932 121 K CA -0.888 55.385 56.287 -0.023 0.000 0.799 121 K CB 2.701 35.181 32.500 -0.033 0.000 1.154 121 K HN 0.393 nan 8.250 nan 0.000 0.425 122 V N 4.585 124.472 119.914 -0.044 0.000 2.398 122 V HA 0.396 4.512 4.120 -0.007 0.000 0.286 122 V C -0.045 176.008 176.094 -0.069 0.000 1.026 122 V CA -0.798 61.452 62.300 -0.083 0.000 0.868 122 V CB 1.263 33.026 31.823 -0.100 0.000 0.982 122 V HN 0.607 nan 8.190 nan 0.000 0.443 123 I N 5.462 125.982 120.570 -0.083 0.000 2.312 123 I HA 0.435 4.601 4.170 -0.007 0.000 0.290 123 I C -0.404 175.695 176.117 -0.031 0.000 1.008 123 I CA -0.519 60.762 61.300 -0.031 0.000 1.226 123 I CB 1.440 39.428 38.000 -0.020 0.000 1.371 123 I HN 0.260 nan 8.210 nan 0.000 0.468 124 V N 5.224 125.141 119.914 0.005 0.000 2.581 124 V HA 0.663 4.779 4.120 -0.007 0.000 0.303 124 V C 0.340 176.442 176.094 0.014 0.000 1.041 124 V CA -0.671 61.618 62.300 -0.017 0.000 0.907 124 V CB 1.761 33.557 31.823 -0.045 0.000 0.994 124 V HN 0.823 nan 8.190 nan 0.000 0.442 125 A N 3.189 125.981 122.820 -0.046 0.000 2.271 125 A HA 0.656 4.972 4.320 -0.007 0.000 0.317 125 A C -0.225 177.252 177.584 -0.178 0.000 1.245 125 A CA -0.458 51.457 52.037 -0.203 0.000 0.857 125 A CB 0.489 19.363 19.000 -0.212 0.000 1.175 125 A HN 0.896 nan 8.150 nan 0.000 0.512 126 E N 2.174 122.250 120.200 -0.207 0.000 2.134 126 E HA 0.423 4.769 4.350 -0.007 0.000 0.278 126 E C 0.441 176.937 176.600 -0.173 0.000 0.959 126 E CA -0.536 55.775 56.400 -0.148 0.000 0.783 126 E CB 1.162 30.796 29.700 -0.110 0.000 1.095 126 E HN 0.554 nan 8.360 nan 0.000 0.399 127 V N 1.186 121.022 119.914 -0.130 0.000 3.523 127 V HA 0.287 4.403 4.120 -0.007 0.000 0.255 127 V C 0.296 176.340 176.094 -0.084 0.000 1.226 127 V CA 0.686 62.914 62.300 -0.121 0.000 1.092 127 V CB -0.471 31.293 31.823 -0.099 0.000 0.817 127 V HN 0.727 nan 8.190 nan 0.000 0.458 128 E N -0.019 120.140 120.200 -0.069 0.000 2.439 128 E HA 0.450 4.796 4.350 -0.007 0.000 0.279 128 E C -3.314 173.257 176.600 -0.048 0.000 1.077 128 E CA -2.180 54.189 56.400 -0.052 0.000 0.849 128 E CB 1.178 30.854 29.700 -0.040 0.000 1.408 128 E HN 0.035 nan 8.360 nan 0.000 0.457 129 P HA 0.026 nan 4.420 nan 0.000 0.262 129 P C -0.819 176.460 177.300 -0.035 0.000 1.199 129 P CA 0.818 63.896 63.100 -0.036 0.000 0.763 129 P CB 0.141 31.824 31.700 -0.028 0.000 0.790 130 E N 0.157 120.334 120.200 -0.038 0.000 3.763 130 E HA -0.187 4.159 4.350 -0.007 0.000 0.319 130 E C -0.182 176.392 176.600 -0.044 0.000 0.804 130 E CA 0.376 56.753 56.400 -0.039 0.000 1.196 130 E CB -0.745 28.935 29.700 -0.033 0.000 1.607 130 E HN 0.435 nan 8.360 nan 0.000 0.431 131 R N 1.117 121.589 120.500 -0.046 0.000 2.312 131 R HA 0.467 4.803 4.340 -0.007 0.000 0.310 131 R C -0.177 176.091 176.300 -0.055 0.000 1.064 131 R CA -0.191 55.881 56.100 -0.047 0.000 0.983 131 R CB 0.703 30.977 30.300 -0.043 0.000 1.139 131 R HN 0.093 nan 8.270 nan 0.000 0.536 132 R N 0.004 120.473 120.500 -0.051 0.000 2.750 132 R HA 0.775 5.111 4.340 -0.007 0.000 0.281 132 R C -0.124 176.152 176.300 -0.039 0.000 0.972 132 R CA -0.843 55.224 56.100 -0.055 0.000 0.912 132 R CB 2.604 32.871 30.300 -0.055 0.000 1.187 132 R HN 0.631 nan 8.270 nan 0.000 0.464 133 G N 0.435 109.211 108.800 -0.040 0.000 2.672 133 G HA2 0.457 4.413 3.960 -0.007 0.000 0.292 133 G HA3 0.457 4.413 3.960 -0.007 0.000 0.292 133 G C -1.282 173.582 174.900 -0.060 0.000 1.375 133 G CA -0.585 44.503 45.100 -0.020 0.000 0.890 133 G HN 0.305 nan 8.290 nan 0.000 0.476 134 V N 1.556 121.398 119.914 -0.120 0.000 2.455 134 V HA 0.199 4.315 4.120 -0.007 0.000 0.273 134 V C 1.586 177.559 176.094 -0.202 0.000 1.045 134 V CA 0.197 62.315 62.300 -0.304 0.000 0.976 134 V CB 1.111 32.426 31.823 -0.847 0.000 0.993 134 V HN 0.930 nan 8.190 nan 0.000 0.475 135 V N 2.596 122.445 119.914 -0.109 0.000 3.471 135 V HA 0.694 4.810 4.120 -0.007 0.000 0.258 135 V C 0.728 176.798 176.094 -0.041 0.000 1.192 135 V CA 1.217 63.513 62.300 -0.008 0.000 1.116 135 V CB -0.035 31.868 31.823 0.134 0.000 0.792 135 V HN 1.066 nan 8.190 nan 0.000 0.459 136 G N -0.583 108.139 108.800 -0.130 0.000 2.322 136 G HA2 0.513 4.469 3.960 -0.007 0.000 0.295 136 G HA3 0.513 4.469 3.960 -0.007 0.000 0.295 136 G C -1.307 173.522 174.900 -0.120 0.000 1.369 136 G CA 0.081 45.131 45.100 -0.083 0.000 0.821 136 G HN 1.272 nan 8.290 nan 0.000 0.536 137 V N -2.997 116.884 119.914 -0.055 0.000 3.102 137 V HA 0.919 5.035 4.120 -0.007 0.000 0.312 137 V C -0.719 175.356 176.094 -0.033 0.000 1.135 137 V CA -1.149 61.123 62.300 -0.047 0.000 1.022 137 V CB 1.806 33.619 31.823 -0.017 0.000 1.056 137 V HN 1.111 nan 8.190 nan 0.000 0.436 138 V N 2.141 122.033 119.914 -0.037 0.000 2.305 138 V HA 0.436 4.552 4.120 -0.007 0.000 0.275 138 V C -0.866 175.208 176.094 -0.034 0.000 1.020 138 V CA -0.032 62.240 62.300 -0.046 0.000 0.811 138 V CB 0.878 32.660 31.823 -0.068 0.000 1.031 138 V HN 1.023 nan 8.190 nan 0.000 0.439 139 D N 4.209 124.600 120.400 -0.016 0.000 2.396 139 D HA 0.534 5.170 4.640 -0.007 0.000 0.225 139 D C 0.852 177.163 176.300 0.018 0.000 1.121 139 D CA 1.413 55.417 54.000 0.006 0.000 0.853 139 D CB 1.340 42.151 40.800 0.020 0.000 1.043 139 D HN 0.788 nan 8.370 nan 0.000 0.500 140 G N 3.511 112.335 108.800 0.040 0.000 2.591 140 G HA2 -0.254 3.702 3.960 -0.007 0.000 0.278 140 G HA3 -0.254 3.702 3.960 -0.007 0.000 0.278 140 G C -0.439 174.495 174.900 0.057 0.000 1.293 140 G CA -0.020 45.156 45.100 0.126 0.000 0.930 140 G HN 0.719 nan 8.290 nan 0.000 0.562 141 H N -0.079 118.991 119.070 0.000 0.000 2.533 141 H HA 0.646 5.198 4.556 -0.007 0.000 0.343 141 H C 1.022 176.347 175.328 -0.006 0.000 1.160 141 H CA -0.070 55.976 56.048 -0.003 0.000 1.218 141 H CB 1.426 31.186 29.762 -0.004 0.000 1.566 141 H HN 0.884 nan 8.280 nan 0.000 0.522 142 S N 1.855 117.602 115.700 0.078 0.000 2.589 142 S HA 0.245 4.711 4.470 -0.007 0.000 0.265 142 S C -2.105 172.525 174.600 0.049 0.000 1.342 142 S CA -1.161 57.063 58.200 0.041 0.000 1.005 142 S CB -0.154 63.055 63.200 0.016 0.000 0.909 142 S HN 0.428 nan 8.310 nan 0.000 0.555 143 P HA 0.242 nan 4.420 nan 0.000 0.268 143 P C 0.171 177.481 177.300 0.016 0.000 1.205 143 P CA -0.336 62.775 63.100 0.019 0.000 0.771 143 P CB 0.325 32.031 31.700 0.010 0.000 0.858 144 L N 0.526 121.754 121.223 0.009 0.000 2.416 144 L HA 0.291 4.627 4.340 -0.007 0.000 0.216 144 L C 1.282 178.152 176.870 -0.000 0.000 1.098 144 L CA 0.789 55.631 54.840 0.004 0.000 0.840 144 L CB -0.251 41.805 42.059 -0.004 0.000 0.981 144 L HN 0.681 nan 8.230 nan 0.000 0.462 145 G N -1.124 107.675 108.800 -0.001 0.000 2.393 145 G HA2 0.328 4.284 3.960 -0.007 0.000 0.264 145 G HA3 0.328 4.284 3.960 -0.007 0.000 0.264 145 G C -1.821 173.078 174.900 -0.003 0.000 1.221 145 G CA -0.483 44.616 45.100 -0.002 0.000 0.912 145 G HN -0.324 nan 8.290 nan 0.000 0.483 146 V N 1.144 121.056 119.914 -0.003 0.000 2.513 146 V HA 0.512 4.628 4.120 -0.007 0.000 0.299 146 V C 0.328 176.420 176.094 -0.003 0.000 1.035 146 V CA -0.625 61.673 62.300 -0.002 0.000 0.889 146 V CB 1.558 33.380 31.823 -0.001 0.000 0.988 146 V HN 0.858 nan 8.190 nan 0.000 0.440 147 E N 3.251 123.449 120.200 -0.003 0.000 2.366 147 E HA 0.156 4.502 4.350 -0.007 0.000 0.266 147 E C 0.315 176.914 176.600 -0.001 0.000 1.015 147 E CA -0.306 56.092 56.400 -0.003 0.000 0.906 147 E CB 0.969 30.668 29.700 -0.002 0.000 0.979 147 E HN 0.871 nan 8.360 nan 0.000 0.443 148 T N 1.504 116.057 114.554 -0.002 0.000 2.793 148 T HA 0.118 4.464 4.350 -0.007 0.000 0.299 148 T C 0.983 175.684 174.700 0.002 0.000 1.038 148 T CA -0.196 61.904 62.100 -0.000 0.000 0.948 148 T CB 0.834 69.701 68.868 -0.001 0.000 1.231 148 T HN 0.620 nan 8.240 nan 0.000 0.538 149 E N -0.057 120.145 120.200 0.003 0.000 2.112 149 E HA -0.059 4.287 4.350 -0.007 0.000 0.190 149 E C 2.282 178.886 176.600 0.005 0.000 0.979 149 E CA 0.292 56.694 56.400 0.005 0.000 0.814 149 E CB -0.026 29.677 29.700 0.004 0.000 0.762 149 E HN 0.436 nan 8.360 nan 0.000 0.460 150 K N 1.410 121.813 120.400 0.004 0.000 2.015 150 K HA -0.194 4.122 4.320 -0.007 0.000 0.216 150 K C 1.667 178.270 176.600 0.005 0.000 1.052 150 K CA 1.555 57.845 56.287 0.004 0.000 0.937 150 K CB -0.431 32.070 32.500 0.001 0.000 0.719 150 K HN 0.217 nan 8.250 nan 0.000 0.446 151 D N -0.161 120.240 120.400 0.002 0.000 2.178 151 D HA -0.145 4.491 4.640 -0.007 0.000 0.202 151 D C 2.039 178.343 176.300 0.008 0.000 0.974 151 D CA 0.648 54.647 54.000 -0.001 0.000 0.841 151 D CB -0.165 40.630 40.800 -0.008 0.000 0.953 151 D HN 0.274 nan 8.370 nan 0.000 0.478 152 R N 1.128 121.635 120.500 0.011 0.000 2.081 152 R HA -0.142 4.194 4.340 -0.007 0.000 0.235 152 R C 1.874 178.189 176.300 0.026 0.000 1.131 152 R CA 1.121 57.232 56.100 0.018 0.000 0.960 152 R CB 0.116 30.425 30.300 0.014 0.000 0.856 152 R HN -0.112 nan 8.270 nan 0.000 0.436 153 E N 1.030 121.243 120.200 0.021 0.000 2.097 153 E HA -0.218 4.128 4.350 -0.007 0.000 0.196 153 E C 1.860 178.480 176.600 0.035 0.000 1.000 153 E CA 1.689 58.103 56.400 0.023 0.000 0.804 153 E CB -0.165 29.545 29.700 0.016 0.000 0.740 153 E HN 0.560 nan 8.360 nan 0.000 0.454 154 E N 0.203 120.423 120.200 0.034 0.000 2.047 154 E HA -0.143 4.204 4.350 -0.007 0.000 0.191 154 E C 2.252 178.904 176.600 0.085 0.000 0.987 154 E CA 0.720 57.148 56.400 0.046 0.000 0.799 154 E CB -0.136 29.578 29.700 0.022 0.000 0.752 154 E HN 0.094 nan 8.360 nan 0.000 0.449 155 R N 1.717 122.261 120.500 0.073 0.000 2.083 155 R HA -0.196 4.140 4.340 -0.007 0.000 0.237 155 R C 1.884 178.280 176.300 0.160 0.000 1.137 155 R CA 1.735 57.910 56.100 0.125 0.000 0.951 155 R CB -0.040 30.303 30.300 0.073 0.000 0.851 155 R HN -0.002 nan 8.270 nan 0.000 0.434 156 K N 0.292 120.745 120.400 0.089 0.000 2.097 156 K HA -0.115 4.201 4.320 -0.007 0.000 0.206 156 K C 2.186 178.814 176.600 0.047 0.000 1.049 156 K CA 1.748 58.070 56.287 0.059 0.000 0.933 156 K CB 0.049 32.570 32.500 0.035 0.000 0.717 156 K HN 0.221 nan 8.250 nan 0.000 0.442 157 K N -0.196 120.240 120.400 0.060 0.000 2.167 157 K HA -0.090 4.226 4.320 -0.007 0.000 0.203 157 K C 1.892 178.522 176.600 0.051 0.000 1.052 157 K CA 0.887 57.199 56.287 0.040 0.000 0.956 157 K CB -0.118 32.407 32.500 0.043 0.000 0.735 157 K HN 0.088 nan 8.250 nan 0.000 0.451 158 F N 2.034 121.970 119.950 -0.023 0.000 2.095 158 F HA -0.184 4.338 4.527 -0.008 0.000 0.298 158 F C 1.635 177.404 175.800 -0.050 0.000 1.104 158 F CA 1.408 59.387 58.000 -0.035 0.000 1.232 158 F CB -0.268 38.714 39.000 -0.031 0.000 0.987 158 F HN -0.133 nan 8.300 nan 0.000 0.475 159 L N -0.237 120.784 121.223 -0.338 0.000 2.141 159 L HA -0.122 4.214 4.340 -0.007 0.000 0.209 159 L C 2.519 179.226 176.870 -0.272 0.000 1.094 159 L CA 1.335 55.953 54.840 -0.370 0.000 0.763 159 L CB -0.487 41.525 42.059 -0.078 0.000 0.908 159 L HN 0.123 nan 8.230 nan 0.000 0.437 160 R N -0.809 119.589 120.500 -0.170 0.000 2.175 160 R HA 0.015 4.351 4.340 -0.007 0.000 0.202 160 R C 1.807 178.032 176.300 -0.125 0.000 1.018 160 R CA 0.498 56.529 56.100 -0.114 0.000 1.029 160 R CB 0.271 30.538 30.300 -0.055 0.000 0.959 160 R HN 0.294 nan 8.270 nan 0.000 0.480 161 E N -0.644 119.477 120.200 -0.130 0.000 2.330 161 E HA 0.021 4.367 4.350 -0.007 0.000 0.200 161 E C 1.533 178.055 176.600 -0.130 0.000 0.922 161 E CA 0.277 56.618 56.400 -0.098 0.000 0.935 161 E CB 0.731 30.404 29.700 -0.045 0.000 0.917 161 E HN -0.020 nan 8.360 nan 0.000 0.491 162 V N 0.826 120.618 119.914 -0.202 0.000 2.391 162 V HA -0.110 4.006 4.120 -0.007 0.000 0.237 162 V C 2.277 178.170 176.094 -0.335 0.000 1.046 162 V CA 1.348 63.526 62.300 -0.203 0.000 1.053 162 V CB -0.116 31.665 31.823 -0.071 0.000 0.704 162 V HN 0.244 nan 8.190 nan 0.000 0.475 163 V N -2.488 117.056 119.914 -0.617 0.000 3.052 163 V HA 0.203 4.319 4.120 -0.007 0.000 0.254 163 V C 1.141 176.821 176.094 -0.689 0.000 1.100 163 V CA 0.613 62.457 62.300 -0.760 0.000 1.112 163 V CB -0.954 30.179 31.823 -1.150 0.000 0.738 163 V HN 0.672 nan 8.190 nan 0.000 0.469 164 K N -0.938 119.191 120.400 -0.452 0.000 3.071 164 K HA -0.232 4.084 4.320 -0.007 0.000 0.265 164 K C 0.229 176.739 176.600 -0.150 0.000 1.060 164 K CA 1.021 57.156 56.287 -0.253 0.000 0.767 164 K CB -1.903 30.497 32.500 -0.167 0.000 1.241 164 K HN 0.612 nan 8.250 nan 0.000 0.486 165 Y N -0.207 120.009 120.300 -0.140 0.000 2.497 165 Y HA 0.167 4.715 4.550 -0.003 0.000 0.265 165 Y C 1.043 176.893 175.900 -0.083 0.000 1.111 165 Y CA 0.212 58.247 58.100 -0.108 0.000 1.288 165 Y CB 0.540 38.918 38.460 -0.137 0.000 1.082 165 Y HN -0.046 nan 8.280 nan 0.000 0.536 166 K N 0.134 120.567 120.400 0.056 0.000 2.350 166 K HA 0.580 4.896 4.320 -0.007 0.000 0.241 166 K C -0.730 175.866 176.600 -0.006 0.000 0.994 166 K CA -0.616 55.682 56.287 0.019 0.000 0.839 166 K CB 2.420 34.926 32.500 0.010 0.000 1.244 166 K HN -0.033 nan 8.250 nan 0.000 0.443 167 L N 0.000 121.221 121.223 -0.004 0.000 2.949 167 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 167 L CA 0.000 54.835 54.840 -0.009 0.000 0.813 167 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502