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 1pbx_1_B DATA FIRST_RESID 1 DATA SEQUENCE VEWTDKERSI ISDIFSHMDY DDIGPKALSR CLIVYPWTQR HFSGFGNLYN DATA SEQUENCE AEAIIGNANV AAHGIKVLHG LDRGVKNMDN IAATYADLST LHSEKLHVDP DATA SEQUENCE DNFKLLSDCI TIVLAAKMGH AFTAETQGAF QKFLAVVVSA LGKQYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 175.910 176.094 -0.307 0.000 1.182 1 V CA 0.000 62.198 62.300 -0.170 0.000 1.235 1 V CB 0.000 31.761 31.823 -0.103 0.000 1.184 2 E N 0.277 120.308 120.200 -0.283 0.000 2.235 2 E HA 0.388 4.736 4.350 -0.004 0.000 0.265 2 E C -1.360 175.089 176.600 -0.251 0.000 0.940 2 E CA -0.383 55.783 56.400 -0.391 0.000 0.819 2 E CB 1.647 31.223 29.700 -0.207 0.000 1.206 2 E HN 0.649 nan 8.360 nan 0.000 0.409 3 W N 1.401 122.720 121.300 0.032 0.000 2.314 3 W HA 0.005 4.661 4.660 -0.006 0.000 0.339 3 W C 1.277 177.813 176.519 0.029 0.000 1.293 3 W CA -0.127 57.240 57.345 0.037 0.000 1.288 3 W CB 0.180 29.666 29.460 0.043 0.000 1.186 3 W HN 0.262 nan 8.180 nan 0.000 0.566 4 T N -0.900 113.844 114.554 0.316 0.000 2.943 4 T HA 0.201 4.548 4.350 -0.004 0.000 0.284 4 T C 0.580 175.372 174.700 0.153 0.000 1.015 4 T CA -0.762 61.445 62.100 0.178 0.000 1.042 4 T CB 1.797 70.738 68.868 0.122 0.000 1.055 4 T HN 0.361 nan 8.240 nan 0.000 0.500 5 D N 0.439 120.897 120.400 0.096 0.000 2.117 5 D HA -0.018 4.619 4.640 -0.004 0.000 0.198 5 D C 1.891 178.220 176.300 0.048 0.000 0.982 5 D CA 1.093 55.129 54.000 0.060 0.000 0.828 5 D CB -0.153 40.673 40.800 0.045 0.000 0.967 5 D HN 0.626 nan 8.370 nan 0.000 0.464 6 K N 1.194 121.629 120.400 0.057 0.000 2.020 6 K HA -0.188 4.129 4.320 -0.004 0.000 0.212 6 K C 1.809 178.445 176.600 0.059 0.000 1.050 6 K CA 1.550 57.868 56.287 0.052 0.000 0.929 6 K CB -0.234 32.299 32.500 0.055 0.000 0.714 6 K HN 0.163 nan 8.250 nan 0.000 0.443 7 E N -0.423 119.835 120.200 0.098 0.000 2.110 7 E HA -0.167 4.181 4.350 -0.004 0.000 0.193 7 E C 2.157 178.760 176.600 0.006 0.000 0.988 7 E CA 1.262 57.729 56.400 0.112 0.000 0.804 7 E CB -0.097 29.762 29.700 0.266 0.000 0.745 7 E HN 0.256 nan 8.360 nan 0.000 0.458 8 R N 0.445 120.929 120.500 -0.027 0.000 2.081 8 R HA -0.114 4.224 4.340 -0.004 0.000 0.235 8 R C 2.628 178.873 176.300 -0.090 0.000 1.131 8 R CA 1.349 57.373 56.100 -0.126 0.000 0.960 8 R CB -0.451 29.797 30.300 -0.087 0.000 0.856 8 R HN 0.043 nan 8.270 nan 0.000 0.436 9 S N 0.932 116.611 115.700 -0.034 0.000 2.343 9 S HA -0.129 4.339 4.470 -0.004 0.000 0.219 9 S C 2.000 176.590 174.600 -0.017 0.000 1.033 9 S CA 1.186 59.373 58.200 -0.022 0.000 1.014 9 S CB -0.194 63.006 63.200 0.000 0.000 0.915 9 S HN 0.208 nan 8.310 nan 0.000 0.435 10 I N 1.032 121.604 120.570 0.004 0.000 2.118 10 I HA -0.227 3.940 4.170 -0.004 0.000 0.241 10 I C 2.275 178.410 176.117 0.031 0.000 1.070 10 I CA 1.643 62.957 61.300 0.024 0.000 1.327 10 I CB -0.509 37.519 38.000 0.048 0.000 1.034 10 I HN 0.332 nan 8.210 nan 0.000 0.405 11 I N 0.724 121.297 120.570 0.005 0.000 2.286 11 I HA -0.283 3.885 4.170 -0.004 0.000 0.248 11 I C 2.739 178.865 176.117 0.015 0.000 1.115 11 I CA 1.762 63.067 61.300 0.009 0.000 1.392 11 I CB -0.330 37.531 38.000 -0.232 0.000 1.065 11 I HN 0.319 nan 8.210 nan 0.000 0.418 12 S N -0.367 115.289 115.700 -0.074 0.000 2.387 12 S HA -0.203 4.264 4.470 -0.004 0.000 0.226 12 S C 1.779 176.353 174.600 -0.045 0.000 1.026 12 S CA 1.218 59.377 58.200 -0.068 0.000 0.972 12 S CB -0.423 62.716 63.200 -0.102 0.000 0.814 12 S HN 0.402 nan 8.310 nan 0.000 0.477 13 D N 1.864 122.235 120.400 -0.048 0.000 2.097 13 D HA -0.033 4.604 4.640 -0.004 0.000 0.195 13 D C 1.730 177.965 176.300 -0.109 0.000 0.989 13 D CA 1.296 55.245 54.000 -0.087 0.000 0.827 13 D CB -0.463 40.332 40.800 -0.007 0.000 0.966 13 D HN 0.480 nan 8.370 nan 0.000 0.456 14 I N -0.540 120.009 120.570 -0.034 0.000 2.163 14 I HA -0.279 3.889 4.170 -0.004 0.000 0.243 14 I C 1.958 177.941 176.117 -0.223 0.000 1.085 14 I CA 0.935 62.163 61.300 -0.119 0.000 1.347 14 I CB -0.291 37.624 38.000 -0.141 0.000 1.044 14 I HN -0.009 nan 8.210 nan 0.000 0.408 15 F N 0.357 120.224 119.950 -0.140 0.000 2.502 15 F HA -0.149 4.374 4.527 -0.007 0.000 0.298 15 F C 2.690 178.382 175.800 -0.181 0.000 1.111 15 F CA 1.264 59.193 58.000 -0.119 0.000 1.445 15 F CB -0.320 38.648 39.000 -0.052 0.000 1.081 15 F HN 0.131 nan 8.300 nan 0.000 0.558 16 S N -1.871 113.741 115.700 -0.147 0.000 2.524 16 S HA -0.052 4.416 4.470 -0.004 0.000 0.216 16 S C 1.305 175.653 174.600 -0.420 0.000 0.987 16 S CA 0.434 58.466 58.200 -0.279 0.000 0.909 16 S CB -0.357 62.663 63.200 -0.300 0.000 0.781 16 S HN 0.345 nan 8.310 nan 0.000 0.521 17 H N 0.201 119.211 119.070 -0.101 0.000 2.594 17 H HA 0.450 5.004 4.556 -0.005 0.000 0.279 17 H C 0.099 175.307 175.328 -0.201 0.000 1.042 17 H CA -0.267 55.708 56.048 -0.122 0.000 1.177 17 H CB -0.020 29.684 29.762 -0.096 0.000 1.524 17 H HN 0.428 nan 8.280 nan 0.000 0.537 18 M N 1.490 120.939 119.600 -0.251 0.000 2.211 18 M HA 0.073 4.550 4.480 -0.004 0.000 0.356 18 M C -0.529 175.498 176.300 -0.455 0.000 1.216 18 M CA -0.311 54.746 55.300 -0.405 0.000 1.134 18 M CB 0.750 32.955 32.600 -0.657 0.000 1.564 18 M HN -0.092 nan 8.290 nan 0.000 0.463 19 D N 3.547 123.751 120.400 -0.327 0.000 2.443 19 D HA 0.123 4.760 4.640 -0.004 0.000 0.221 19 D C 0.194 176.364 176.300 -0.216 0.000 1.097 19 D CA -0.087 53.773 54.000 -0.233 0.000 0.865 19 D CB 0.384 41.112 40.800 -0.119 0.000 1.034 19 D HN 0.458 nan 8.370 nan 0.000 0.511 20 Y N 1.851 122.118 120.300 -0.055 0.000 2.151 20 Y HA -0.196 4.351 4.550 -0.006 0.000 0.284 20 Y C 1.840 177.681 175.900 -0.097 0.000 1.166 20 Y CA 1.243 59.281 58.100 -0.103 0.000 1.163 20 Y CB -0.326 38.019 38.460 -0.192 0.000 0.974 20 Y HN 0.430 nan 8.280 nan 0.000 0.511 21 D N -0.785 119.658 120.400 0.073 0.000 2.144 21 D HA -0.146 4.492 4.640 -0.004 0.000 0.199 21 D C 1.832 178.135 176.300 0.004 0.000 0.984 21 D CA 1.673 55.694 54.000 0.035 0.000 0.834 21 D CB -0.201 40.621 40.800 0.037 0.000 0.955 21 D HN 0.443 nan 8.370 nan 0.000 0.465 22 D N -0.968 119.421 120.400 -0.018 0.000 2.269 22 D HA -0.039 4.598 4.640 -0.004 0.000 0.220 22 D C 1.864 178.142 176.300 -0.038 0.000 0.962 22 D CA 0.330 54.310 54.000 -0.034 0.000 0.884 22 D CB 0.183 40.952 40.800 -0.051 0.000 1.023 22 D HN -0.101 nan 8.370 nan 0.000 0.484 23 I N 1.124 121.665 120.570 -0.049 0.000 2.233 23 I HA 0.043 4.210 4.170 -0.004 0.000 0.243 23 I C 2.559 178.674 176.117 -0.004 0.000 1.093 23 I CA 1.346 62.617 61.300 -0.049 0.000 1.380 23 I CB -1.709 36.238 38.000 -0.089 0.000 1.067 23 I HN 0.179 nan 8.210 nan 0.000 0.413 24 G N 2.157 110.974 108.800 0.028 0.000 2.491 24 G HA2 -0.213 3.744 3.960 -0.004 0.000 0.218 24 G HA3 -0.213 3.744 3.960 -0.004 0.000 0.218 24 G C -0.382 174.532 174.900 0.024 0.000 1.180 24 G CA 0.829 45.953 45.100 0.040 0.000 0.774 24 G HN 0.291 nan 8.290 nan 0.000 0.562 25 P HA -0.042 nan 4.420 nan 0.000 0.215 25 P C 1.823 179.118 177.300 -0.008 0.000 1.157 25 P CA 1.542 64.643 63.100 0.001 0.000 0.868 25 P CB -0.013 31.684 31.700 -0.006 0.000 0.788 26 K N -0.527 119.865 120.400 -0.014 0.000 2.026 26 K HA -0.104 4.214 4.320 -0.004 0.000 0.208 26 K C 2.192 178.783 176.600 -0.015 0.000 1.048 26 K CA 1.611 57.885 56.287 -0.022 0.000 0.929 26 K CB -0.787 31.692 32.500 -0.034 0.000 0.713 26 K HN 0.032 nan 8.250 nan 0.000 0.439 27 A N 1.717 124.538 122.820 0.001 0.000 1.877 27 A HA -0.162 4.156 4.320 -0.004 0.000 0.216 27 A C 2.136 179.734 177.584 0.022 0.000 1.186 27 A CA 1.172 53.222 52.037 0.022 0.000 0.620 27 A CB -0.691 18.338 19.000 0.049 0.000 0.822 27 A HN 0.209 nan 8.150 nan 0.000 0.443 28 L N -0.457 120.776 121.223 0.016 0.000 1.976 28 L HA -0.181 4.156 4.340 -0.004 0.000 0.209 28 L C 2.812 179.646 176.870 -0.059 0.000 1.071 28 L CA 2.070 56.899 54.840 -0.018 0.000 0.746 28 L CB -0.672 41.381 42.059 -0.009 0.000 0.890 28 L HN 0.416 nan 8.230 nan 0.000 0.432 29 S N -0.450 115.220 115.700 -0.049 0.000 2.393 29 S HA -0.346 4.121 4.470 -0.004 0.000 0.235 29 S C 1.948 176.508 174.600 -0.066 0.000 1.061 29 S CA 2.219 60.385 58.200 -0.057 0.000 1.129 29 S CB -0.427 62.748 63.200 -0.043 0.000 1.011 29 S HN 0.363 nan 8.310 nan 0.000 0.436 30 R N -0.046 120.423 120.500 -0.051 0.000 2.096 30 R HA -0.120 4.217 4.340 -0.004 0.000 0.235 30 R C 2.699 178.962 176.300 -0.062 0.000 1.127 30 R CA 1.650 57.715 56.100 -0.059 0.000 0.968 30 R CB -0.783 29.495 30.300 -0.037 0.000 0.861 30 R HN 0.549 nan 8.270 nan 0.000 0.440 31 C N 0.272 119.567 119.300 -0.008 0.000 2.432 31 C HA -0.000 4.457 4.460 -0.004 0.000 0.277 31 C C 2.448 177.422 174.990 -0.027 0.000 1.249 31 C CA 0.658 59.717 59.018 0.068 0.000 1.725 31 C CB -1.020 26.767 27.740 0.078 0.000 2.028 31 C HN 0.604 nan 8.230 nan 0.000 0.477 32 L N 0.230 121.399 121.223 -0.090 0.000 2.141 32 L HA -0.078 4.260 4.340 -0.004 0.000 0.209 32 L C 2.371 179.157 176.870 -0.140 0.000 1.094 32 L CA 1.418 56.185 54.840 -0.121 0.000 0.763 32 L CB -0.469 41.512 42.059 -0.129 0.000 0.908 32 L HN 0.401 nan 8.230 nan 0.000 0.437 33 I N -1.318 119.167 120.570 -0.142 0.000 2.429 33 I HA -0.150 4.017 4.170 -0.004 0.000 0.247 33 I C 2.272 178.245 176.117 -0.239 0.000 1.099 33 I CA 0.542 61.747 61.300 -0.159 0.000 1.422 33 I CB -0.037 37.886 38.000 -0.129 0.000 1.112 33 I HN -0.077 nan 8.210 nan 0.000 0.430 34 V N -0.318 119.393 119.914 -0.338 0.000 2.667 34 V HA -0.188 3.929 4.120 -0.004 0.000 0.252 34 V C 0.132 175.701 176.094 -0.875 0.000 1.065 34 V CA 1.334 63.272 62.300 -0.604 0.000 1.083 34 V CB -0.723 30.654 31.823 -0.744 0.000 0.692 34 V HN 0.348 nan 8.190 nan 0.000 0.468 35 Y N 0.174 120.209 120.300 -0.442 0.000 2.584 35 Y HA 0.366 4.922 4.550 0.008 0.000 0.358 35 Y C -1.702 173.521 175.900 -1.127 0.000 1.028 35 Y CA -2.858 54.593 58.100 -1.082 0.000 1.148 35 Y CB 0.553 38.465 38.460 -0.913 0.000 1.126 35 Y HN 0.097 nan 8.280 nan 0.000 0.658 36 P HA -0.146 nan 4.420 nan 0.000 0.230 36 P C 1.002 178.235 177.300 -0.111 0.000 1.158 36 P CA 1.178 64.133 63.100 -0.242 0.000 0.769 36 P CB 0.012 31.649 31.700 -0.105 0.000 0.807 37 W N -0.241 121.111 121.300 0.087 0.000 2.392 37 W HA -0.016 4.643 4.660 -0.002 0.000 0.279 37 W C 1.822 178.375 176.519 0.057 0.000 1.225 37 W CA 1.126 58.501 57.345 0.050 0.000 1.233 37 W CB -2.316 27.169 29.460 0.041 0.000 1.122 37 W HN -0.225 nan 8.180 nan 0.000 0.561 38 T N 1.413 115.826 114.554 -0.235 0.000 2.760 38 T HA -0.309 4.038 4.350 -0.004 0.000 0.269 38 T C 1.658 176.489 174.700 0.218 0.000 1.047 38 T CA 2.392 64.511 62.100 0.031 0.000 1.139 38 T CB -0.354 68.418 68.868 -0.161 0.000 0.855 38 T HN 0.416 nan 8.240 nan 0.000 0.471 39 Q N -0.039 119.833 119.800 0.120 0.000 2.439 39 Q HA -0.033 4.305 4.340 -0.004 0.000 0.211 39 Q C 2.371 178.420 176.000 0.082 0.000 0.978 39 Q CA 0.591 56.491 55.803 0.162 0.000 0.897 39 Q CB -0.107 28.674 28.738 0.071 0.000 0.956 39 Q HN 0.403 nan 8.270 nan 0.000 0.483 40 R N 0.266 120.745 120.500 -0.036 0.000 2.096 40 R HA -0.162 4.175 4.340 -0.004 0.000 0.235 40 R C 1.423 177.559 176.300 -0.272 0.000 1.127 40 R CA 1.299 57.297 56.100 -0.172 0.000 0.968 40 R CB 0.039 30.166 30.300 -0.288 0.000 0.861 40 R HN 0.466 nan 8.270 nan 0.000 0.440 41 H N -1.536 117.434 119.070 -0.166 0.000 2.535 41 H HA -0.025 4.526 4.556 -0.009 0.000 0.273 41 H C 0.407 175.264 175.328 -0.786 0.000 0.983 41 H CA 0.645 56.419 56.048 -0.456 0.000 1.238 41 H CB 0.188 29.572 29.762 -0.630 0.000 1.412 41 H HN 0.173 nan 8.280 nan 0.000 0.562 42 F N 0.456 120.261 119.950 -0.241 0.000 2.837 42 F HA 0.227 4.749 4.527 -0.009 0.000 0.298 42 F C 1.844 177.425 175.800 -0.366 0.000 1.161 42 F CA -0.220 57.425 58.000 -0.591 0.000 1.353 42 F CB 0.486 39.157 39.000 -0.547 0.000 0.951 42 F HN -0.094 nan 8.300 nan 0.000 0.508 43 S N 0.508 116.136 115.700 -0.119 0.000 2.359 43 S HA -0.188 4.280 4.470 -0.004 0.000 0.224 43 S C 2.517 177.156 174.600 0.066 0.000 1.035 43 S CA 1.698 59.893 58.200 -0.009 0.000 1.018 43 S CB -0.619 62.563 63.200 -0.029 0.000 0.876 43 S HN 0.614 nan 8.310 nan 0.000 0.448 44 G N 0.150 108.977 108.800 0.046 0.000 2.501 44 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.220 44 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.220 44 G C 0.924 176.053 174.900 0.383 0.000 1.114 44 G CA 0.298 45.504 45.100 0.176 0.000 0.757 44 G HN 0.420 nan 8.290 nan 0.000 0.559 45 F N 1.250 121.249 119.950 0.080 0.000 2.333 45 F HA 0.181 4.706 4.527 -0.002 0.000 0.300 45 F C 2.137 177.971 175.800 0.057 0.000 1.083 45 F CA 0.312 58.358 58.000 0.076 0.000 1.395 45 F CB -0.593 38.466 39.000 0.099 0.000 1.056 45 F HN 0.390 nan 8.300 nan 0.000 0.529 46 G N -0.000 108.949 108.800 0.249 0.000 2.578 46 G HA2 -0.297 3.661 3.960 -0.004 0.000 0.232 46 G HA3 -0.297 3.661 3.960 -0.004 0.000 0.232 46 G C -0.049 174.927 174.900 0.127 0.000 1.176 46 G CA -0.202 44.986 45.100 0.146 0.000 0.968 46 G HN 0.299 nan 8.290 nan 0.000 0.583 47 N N 1.461 120.221 118.700 0.101 0.000 2.396 47 N HA 0.286 5.023 4.740 -0.004 0.000 0.287 47 N C 0.615 176.201 175.510 0.128 0.000 1.316 47 N CA 0.201 53.318 53.050 0.110 0.000 0.972 47 N CB 0.129 38.668 38.487 0.086 0.000 1.341 47 N HN 0.473 nan 8.380 nan 0.000 0.487 48 L N 4.558 125.866 121.223 0.141 0.000 3.122 48 L HA 0.170 4.508 4.340 -0.004 0.000 0.274 48 L C 0.996 177.917 176.870 0.085 0.000 1.222 48 L CA -0.320 54.583 54.840 0.104 0.000 1.028 48 L CB -1.166 40.952 42.059 0.099 0.000 1.386 48 L HN 0.523 nan 8.230 nan 0.000 0.578 49 Y N 1.701 122.014 120.300 0.022 0.000 2.062 49 Y HA -0.318 4.230 4.550 -0.003 0.000 0.273 49 Y C 1.228 177.133 175.900 0.008 0.000 1.206 49 Y CA 2.115 60.224 58.100 0.015 0.000 1.125 49 Y CB 0.114 38.583 38.460 0.014 0.000 0.951 49 Y HN 0.527 nan 8.280 nan 0.000 0.501 50 N N -2.064 116.403 118.700 -0.388 0.000 3.316 50 N HA 0.309 5.046 4.740 -0.004 0.000 0.300 50 N C 0.784 176.188 175.510 -0.177 0.000 1.567 50 N CA -0.030 52.788 53.050 -0.387 0.000 0.821 50 N CB 0.680 38.756 38.487 -0.685 0.000 1.748 50 N HN 0.206 nan 8.380 nan 0.000 0.603 51 A N -0.011 122.718 122.820 -0.151 0.000 1.933 51 A HA -0.124 4.193 4.320 -0.004 0.000 0.218 51 A C 1.618 179.164 177.584 -0.065 0.000 1.175 51 A CA 1.449 53.428 52.037 -0.097 0.000 0.628 51 A CB -0.574 18.373 19.000 -0.087 0.000 0.814 51 A HN 0.656 nan 8.150 nan 0.000 0.444 52 E N -0.363 119.805 120.200 -0.054 0.000 2.299 52 E HA 0.094 4.441 4.350 -0.004 0.000 0.193 52 E C 2.215 178.817 176.600 0.004 0.000 0.998 52 E CA 0.901 57.289 56.400 -0.020 0.000 0.851 52 E CB -0.447 29.249 29.700 -0.007 0.000 0.795 52 E HN 0.558 nan 8.360 nan 0.000 0.492 53 A N 1.094 123.925 122.820 0.019 0.000 1.898 53 A HA -0.119 4.199 4.320 -0.004 0.000 0.216 53 A C 2.284 179.885 177.584 0.028 0.000 1.181 53 A CA 0.955 53.027 52.037 0.057 0.000 0.620 53 A CB -0.540 18.538 19.000 0.129 0.000 0.819 53 A HN 0.174 nan 8.150 nan 0.000 0.442 54 I N -0.334 120.238 120.570 0.004 0.000 2.179 54 I HA -0.247 3.920 4.170 -0.004 0.000 0.242 54 I C 2.301 178.408 176.117 -0.016 0.000 1.088 54 I CA 1.360 62.656 61.300 -0.006 0.000 1.357 54 I CB -0.389 37.592 38.000 -0.031 0.000 1.051 54 I HN 0.284 nan 8.210 nan 0.000 0.409 55 I N 0.781 121.338 120.570 -0.022 0.000 2.264 55 I HA -0.216 3.951 4.170 -0.004 0.000 0.248 55 I C 2.357 178.464 176.117 -0.017 0.000 1.111 55 I CA 1.713 62.999 61.300 -0.023 0.000 1.382 55 I CB -0.625 37.359 38.000 -0.027 0.000 1.060 55 I HN 0.279 nan 8.210 nan 0.000 0.418 56 G N -0.144 108.650 108.800 -0.010 0.000 2.939 56 G HA2 -0.085 3.873 3.960 -0.004 0.000 0.210 56 G HA3 -0.085 3.873 3.960 -0.004 0.000 0.210 56 G C 0.614 175.508 174.900 -0.011 0.000 1.160 56 G CA -0.244 44.851 45.100 -0.008 0.000 0.770 56 G HN 0.211 nan 8.290 nan 0.000 0.543 57 N N 1.422 120.115 118.700 -0.010 0.000 2.452 57 N HA 0.215 4.952 4.740 -0.004 0.000 0.266 57 N C 1.454 176.932 175.510 -0.053 0.000 1.209 57 N CA 0.425 53.462 53.050 -0.022 0.000 0.929 57 N CB 1.470 39.956 38.487 -0.002 0.000 1.063 57 N HN 0.029 nan 8.380 nan 0.000 0.472 58 A N 4.754 127.536 122.820 -0.064 0.000 2.015 58 A HA -0.121 4.196 4.320 -0.004 0.000 0.219 58 A C 1.837 179.334 177.584 -0.144 0.000 1.163 58 A CA 0.814 52.804 52.037 -0.077 0.000 0.646 58 A CB -0.179 18.787 19.000 -0.057 0.000 0.806 58 A HN 0.774 nan 8.150 nan 0.000 0.448 59 N N 0.294 118.851 118.700 -0.238 0.000 2.166 59 N HA -0.120 4.617 4.740 -0.004 0.000 0.186 59 N C 1.689 176.838 175.510 -0.601 0.000 1.019 59 N CA 1.649 54.383 53.050 -0.526 0.000 0.856 59 N CB -0.324 37.725 38.487 -0.730 0.000 0.993 59 N HN 0.307 nan 8.380 nan 0.000 0.426 60 V N 1.492 121.220 119.914 -0.310 0.000 2.379 60 V HA -0.099 4.019 4.120 -0.004 0.000 0.245 60 V C 2.457 178.548 176.094 -0.005 0.000 1.044 60 V CA 1.549 63.809 62.300 -0.066 0.000 1.036 60 V CB -0.830 30.989 31.823 -0.006 0.000 0.664 60 V HN 0.244 nan 8.190 nan 0.000 0.453 61 A N 0.374 123.170 122.820 -0.039 0.000 1.858 61 A HA -0.116 4.201 4.320 -0.004 0.000 0.216 61 A C 2.442 180.030 177.584 0.005 0.000 1.190 61 A CA 2.139 54.168 52.037 -0.013 0.000 0.617 61 A CB -0.954 18.032 19.000 -0.024 0.000 0.827 61 A HN 0.550 nan 8.150 nan 0.000 0.443 62 A N -1.310 121.503 122.820 -0.013 0.000 1.933 62 A HA -0.207 4.110 4.320 -0.004 0.000 0.218 62 A C 2.020 179.639 177.584 0.059 0.000 1.175 62 A CA 2.134 54.176 52.037 0.009 0.000 0.628 62 A CB -0.837 18.156 19.000 -0.011 0.000 0.814 62 A HN 0.791 nan 8.150 nan 0.000 0.444 63 H N -0.965 118.112 119.070 0.013 0.000 2.470 63 H HA 0.111 4.664 4.556 -0.006 0.000 0.289 63 H C 2.094 177.494 175.328 0.121 0.000 1.033 63 H CA 1.243 57.377 56.048 0.144 0.000 1.331 63 H CB -0.190 29.794 29.762 0.371 0.000 1.414 63 H HN 0.381 nan 8.280 nan 0.000 0.545 64 G N 0.406 109.289 108.800 0.139 0.000 2.402 64 G HA2 -0.198 3.759 3.960 -0.004 0.000 0.216 64 G HA3 -0.198 3.759 3.960 -0.004 0.000 0.216 64 G C 1.669 176.571 174.900 0.003 0.000 1.162 64 G CA 0.839 45.984 45.100 0.075 0.000 0.777 64 G HN 0.426 nan 8.290 nan 0.000 0.539 65 I N 0.377 120.927 120.570 -0.032 0.000 2.208 65 I HA -0.179 3.988 4.170 -0.004 0.000 0.245 65 I C 2.752 178.735 176.117 -0.223 0.000 1.097 65 I CA 1.253 62.478 61.300 -0.124 0.000 1.363 65 I CB -0.083 37.867 38.000 -0.082 0.000 1.051 65 I HN 0.137 nan 8.210 nan 0.000 0.413 66 K N 0.006 120.333 120.400 -0.122 0.000 2.217 66 K HA -0.078 4.239 4.320 -0.004 0.000 0.202 66 K C 2.035 178.584 176.600 -0.086 0.000 1.051 66 K CA 0.840 57.071 56.287 -0.093 0.000 0.952 66 K CB -0.073 32.333 32.500 -0.157 0.000 0.736 66 K HN 0.150 nan 8.250 nan 0.000 0.453 67 V N 1.377 121.243 119.914 -0.081 0.000 2.427 67 V HA -0.214 3.903 4.120 -0.004 0.000 0.248 67 V C 2.063 178.192 176.094 0.058 0.000 1.051 67 V CA 1.301 63.612 62.300 0.017 0.000 1.048 67 V CB -0.234 31.637 31.823 0.080 0.000 0.666 67 V HN 0.207 nan 8.190 nan 0.000 0.456 68 L N -0.692 120.543 121.223 0.020 0.000 2.027 68 L HA -0.137 4.200 4.340 -0.004 0.000 0.206 68 L C 2.481 179.316 176.870 -0.058 0.000 1.074 68 L CA 1.937 56.821 54.840 0.073 0.000 0.745 68 L CB -1.079 41.031 42.059 0.085 0.000 0.898 68 L HN 0.364 nan 8.230 nan 0.000 0.433 69 H N -0.911 118.007 119.070 -0.253 0.000 2.387 69 H HA -0.058 4.496 4.556 -0.004 0.000 0.299 69 H C 2.084 177.368 175.328 -0.073 0.000 1.099 69 H CA 1.214 57.094 56.048 -0.280 0.000 1.315 69 H CB -0.705 28.920 29.762 -0.227 0.000 1.380 69 H HN 0.391 nan 8.280 nan 0.000 0.513 70 G N 0.255 109.129 108.800 0.124 0.000 2.443 70 G HA2 -0.139 3.819 3.960 -0.004 0.000 0.219 70 G HA3 -0.139 3.819 3.960 -0.004 0.000 0.219 70 G C 1.897 176.954 174.900 0.261 0.000 1.131 70 G CA 0.393 45.600 45.100 0.179 0.000 0.775 70 G HN 0.300 nan 8.290 nan 0.000 0.547 71 L N 0.252 121.624 121.223 0.248 0.000 2.072 71 L HA -0.020 4.317 4.340 -0.004 0.000 0.205 71 L C 2.494 179.480 176.870 0.193 0.000 1.079 71 L CA 1.295 56.343 54.840 0.346 0.000 0.752 71 L CB -0.412 41.977 42.059 0.549 0.000 0.906 71 L HN 0.179 nan 8.230 nan 0.000 0.436 72 D N 0.513 120.978 120.400 0.108 0.000 2.158 72 D HA -0.223 4.415 4.640 -0.004 0.000 0.197 72 D C 2.217 178.481 176.300 -0.060 0.000 0.995 72 D CA 1.498 55.482 54.000 -0.028 0.000 0.846 72 D CB 0.148 41.009 40.800 0.102 0.000 0.941 72 D HN 0.153 nan 8.370 nan 0.000 0.456 73 R N -0.702 119.795 120.500 -0.005 0.000 2.115 73 R HA 0.077 4.414 4.340 -0.004 0.000 0.230 73 R C 2.477 178.717 176.300 -0.100 0.000 1.111 73 R CA 1.226 57.282 56.100 -0.075 0.000 0.976 73 R CB -0.376 29.847 30.300 -0.127 0.000 0.870 73 R HN 0.204 nan 8.270 nan 0.000 0.445 74 G N 0.002 108.822 108.800 0.034 0.000 2.551 74 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.216 74 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.216 74 G C 1.368 176.340 174.900 0.120 0.000 1.137 74 G CA 0.008 45.185 45.100 0.129 0.000 0.798 74 G HN 0.098 nan 8.290 nan 0.000 0.536 75 V N 0.590 120.439 119.914 -0.107 0.000 2.358 75 V HA -0.106 4.011 4.120 -0.004 0.000 0.246 75 V C 2.711 178.648 176.094 -0.262 0.000 1.047 75 V CA 1.848 63.896 62.300 -0.420 0.000 1.035 75 V CB -0.233 31.106 31.823 -0.807 0.000 0.658 75 V HN 0.327 nan 8.190 nan 0.000 0.452 76 K N 0.056 120.351 120.400 -0.175 0.000 2.283 76 K HA -0.034 4.284 4.320 -0.004 0.000 0.202 76 K C 0.750 177.290 176.600 -0.101 0.000 1.048 76 K CA 0.831 57.044 56.287 -0.124 0.000 0.948 76 K CB -0.017 32.424 32.500 -0.099 0.000 0.742 76 K HN 0.380 nan 8.250 nan 0.000 0.458 77 N N 0.267 118.913 118.700 -0.090 0.000 2.553 77 N HA 0.152 4.890 4.740 -0.004 0.000 0.298 77 N C 0.328 175.833 175.510 -0.008 0.000 1.596 77 N CA 0.003 53.018 53.050 -0.059 0.000 0.910 77 N CB 0.641 39.075 38.487 -0.087 0.000 1.336 77 N HN 0.074 nan 8.380 nan 0.000 0.497 78 M N -0.082 119.495 119.600 -0.039 0.000 2.337 78 M HA -0.138 4.339 4.480 -0.004 0.000 0.261 78 M C 0.612 177.076 176.300 0.273 0.000 1.067 78 M CA 1.599 56.903 55.300 0.006 0.000 1.074 78 M CB 0.154 32.476 32.600 -0.463 0.000 1.395 78 M HN 0.058 nan 8.290 nan 0.000 0.431 79 D N -1.390 119.116 120.400 0.177 0.000 2.354 79 D HA -0.001 4.637 4.640 -0.004 0.000 0.209 79 D C 0.390 176.757 176.300 0.111 0.000 1.015 79 D CA 0.603 54.716 54.000 0.188 0.000 0.867 79 D CB -0.170 40.711 40.800 0.134 0.000 0.933 79 D HN 0.306 nan 8.370 nan 0.000 0.520 80 N N 1.148 119.891 118.700 0.072 0.000 2.553 80 N HA 0.030 4.768 4.740 -0.004 0.000 0.298 80 N C 1.450 176.961 175.510 0.002 0.000 1.596 80 N CA -0.123 52.942 53.050 0.024 0.000 0.910 80 N CB 0.247 38.732 38.487 -0.004 0.000 1.336 80 N HN -0.108 nan 8.380 nan 0.000 0.497 81 I N -1.314 119.293 120.570 0.061 0.000 2.127 81 I HA -0.127 4.040 4.170 -0.004 0.000 0.241 81 I C 1.941 178.084 176.117 0.043 0.000 1.075 81 I CA 1.447 62.788 61.300 0.068 0.000 1.334 81 I CB -1.847 36.263 38.000 0.182 0.000 1.040 81 I HN 0.128 nan 8.210 nan 0.000 0.405 82 A N 1.438 124.279 122.820 0.034 0.000 1.902 82 A HA 0.016 4.334 4.320 -0.004 0.000 0.217 82 A C 2.550 180.122 177.584 -0.019 0.000 1.181 82 A CA 2.622 54.665 52.037 0.010 0.000 0.623 82 A CB -1.098 17.895 19.000 -0.011 0.000 0.818 82 A HN 0.595 nan 8.150 nan 0.000 0.443 83 A N -1.077 121.720 122.820 -0.039 0.000 1.968 83 A HA 0.003 4.321 4.320 -0.004 0.000 0.217 83 A C 2.196 179.720 177.584 -0.100 0.000 1.169 83 A CA 1.977 53.980 52.037 -0.057 0.000 0.638 83 A CB -1.113 17.859 19.000 -0.047 0.000 0.812 83 A HN 0.445 nan 8.150 nan 0.000 0.446 84 T N -1.235 113.216 114.554 -0.171 0.000 2.833 84 T HA -0.145 4.203 4.350 -0.004 0.000 0.269 84 T C 1.255 175.714 174.700 -0.402 0.000 1.054 84 T CA 1.566 63.476 62.100 -0.316 0.000 1.135 84 T CB -0.377 68.198 68.868 -0.489 0.000 0.869 84 T HN 0.575 nan 8.240 nan 0.000 0.466 85 Y N 0.613 120.866 120.300 -0.078 0.000 2.457 85 Y HA 0.557 5.107 4.550 0.000 0.000 0.263 85 Y C 2.279 178.113 175.900 -0.110 0.000 1.164 85 Y CA -0.972 57.064 58.100 -0.107 0.000 1.274 85 Y CB -0.809 37.556 38.460 -0.159 0.000 1.097 85 Y HN 0.164 nan 8.280 nan 0.000 0.523 86 A N 1.138 123.964 122.820 0.011 0.000 1.894 86 A HA -0.350 3.967 4.320 -0.004 0.000 0.220 86 A C 2.219 179.789 177.584 -0.025 0.000 1.237 86 A CA 2.589 54.607 52.037 -0.032 0.000 0.660 86 A CB -0.953 18.023 19.000 -0.040 0.000 0.835 86 A HN 0.564 nan 8.150 nan 0.000 0.461 87 D N -0.517 119.883 120.400 -0.001 0.000 2.097 87 D HA -0.161 4.476 4.640 -0.004 0.000 0.195 87 D C 1.831 178.158 176.300 0.045 0.000 0.989 87 D CA 1.587 55.596 54.000 0.014 0.000 0.827 87 D CB -0.733 40.072 40.800 0.009 0.000 0.966 87 D HN 0.286 nan 8.370 nan 0.000 0.456 88 L N 1.130 122.406 121.223 0.089 0.000 1.994 88 L HA -0.132 4.206 4.340 -0.004 0.000 0.208 88 L C 2.885 179.852 176.870 0.161 0.000 1.071 88 L CA 1.351 56.291 54.840 0.165 0.000 0.745 88 L CB -1.448 40.721 42.059 0.184 0.000 0.892 88 L HN 0.113 nan 8.230 nan 0.000 0.431 89 S N -1.531 114.174 115.700 0.008 0.000 2.369 89 S HA -0.297 4.171 4.470 -0.004 0.000 0.225 89 S C 2.075 176.647 174.600 -0.047 0.000 1.043 89 S CA 2.375 60.520 58.200 -0.092 0.000 1.074 89 S CB -0.452 62.649 63.200 -0.165 0.000 0.962 89 S HN 0.559 nan 8.310 nan 0.000 0.433 90 T N 1.992 116.513 114.554 -0.056 0.000 2.684 90 T HA -0.117 4.230 4.350 -0.004 0.000 0.267 90 T C 1.727 176.461 174.700 0.057 0.000 1.036 90 T CA 1.607 63.703 62.100 -0.007 0.000 1.148 90 T CB -0.528 68.342 68.868 0.003 0.000 0.863 90 T HN 0.374 nan 8.240 nan 0.000 0.436 91 L N 0.050 121.297 121.223 0.039 0.000 2.083 91 L HA -0.077 4.260 4.340 -0.004 0.000 0.209 91 L C 2.127 178.953 176.870 -0.072 0.000 1.083 91 L CA 1.985 56.810 54.840 -0.025 0.000 0.752 91 L CB -0.416 41.614 42.059 -0.049 0.000 0.899 91 L HN 0.340 nan 8.230 nan 0.000 0.433 92 H N -1.788 117.298 119.070 0.026 0.000 2.372 92 H HA 0.063 4.616 4.556 -0.004 0.000 0.301 92 H C 2.249 177.643 175.328 0.109 0.000 1.065 92 H CA 1.495 57.597 56.048 0.091 0.000 1.364 92 H CB 0.017 29.945 29.762 0.277 0.000 1.406 92 H HN 0.316 nan 8.280 nan 0.000 0.521 93 S N -0.389 115.473 115.700 0.269 0.000 2.398 93 S HA -0.029 4.439 4.470 -0.004 0.000 0.220 93 S C 1.711 176.527 174.600 0.359 0.000 1.046 93 S CA 0.621 59.037 58.200 0.360 0.000 0.953 93 S CB 0.313 63.774 63.200 0.435 0.000 0.856 93 S HN 0.284 nan 8.310 nan 0.000 0.506 94 E N 1.096 121.570 120.200 0.456 0.000 2.276 94 E HA 0.106 4.453 4.350 -0.004 0.000 0.193 94 E C 1.855 178.346 176.600 -0.182 0.000 0.983 94 E CA 0.382 56.840 56.400 0.097 0.000 0.861 94 E CB 0.051 29.850 29.700 0.165 0.000 0.817 94 E HN 0.410 nan 8.360 nan 0.000 0.485 95 K N 0.058 120.372 120.400 -0.142 0.000 2.076 95 K HA -0.045 4.273 4.320 -0.004 0.000 0.204 95 K C 1.783 178.161 176.600 -0.370 0.000 1.051 95 K CA 0.568 56.734 56.287 -0.202 0.000 0.949 95 K CB 0.157 32.594 32.500 -0.105 0.000 0.726 95 K HN -0.035 nan 8.250 nan 0.000 0.443 96 L N 0.918 121.920 121.223 -0.368 0.000 2.354 96 L HA 0.039 4.376 4.340 -0.004 0.000 0.212 96 L C -0.168 176.576 176.870 -0.209 0.000 1.091 96 L CA 0.955 55.631 54.840 -0.274 0.000 0.828 96 L CB -0.217 41.694 42.059 -0.247 0.000 0.973 96 L HN 0.308 nan 8.230 nan 0.000 0.461 97 H N -1.339 117.753 119.070 0.036 0.000 2.672 97 H HA -0.111 4.441 4.556 -0.007 0.000 0.325 97 H C -0.249 175.104 175.328 0.041 0.000 1.158 97 H CA 0.231 56.311 56.048 0.053 0.000 1.134 97 H CB -2.235 27.554 29.762 0.045 0.000 1.553 97 H HN 0.014 nan 8.280 nan 0.000 0.419 98 V N 1.735 121.643 119.914 -0.010 0.000 2.385 98 V HA 0.019 4.137 4.120 -0.004 0.000 0.269 98 V C 1.180 177.175 176.094 -0.166 0.000 1.043 98 V CA -0.384 61.783 62.300 -0.222 0.000 0.906 98 V CB 1.714 33.265 31.823 -0.453 0.000 0.995 98 V HN 0.440 nan 8.190 nan 0.000 0.467 99 D N 7.617 127.973 120.400 -0.074 0.000 2.488 99 D HA 0.028 4.665 4.640 -0.004 0.000 0.238 99 D C -1.416 174.715 176.300 -0.283 0.000 1.138 99 D CA -1.099 52.851 54.000 -0.083 0.000 0.873 99 D CB 1.949 42.732 40.800 -0.028 0.000 1.183 99 D HN 0.266 nan 8.370 nan 0.000 0.458 100 P HA -0.135 nan 4.420 nan 0.000 0.220 100 P C 0.601 177.810 177.300 -0.152 0.000 1.144 100 P CA 0.829 63.825 63.100 -0.174 0.000 0.800 100 P CB 0.316 32.063 31.700 0.077 0.000 0.772 101 D N -0.772 119.562 120.400 -0.111 0.000 2.144 101 D HA -0.126 4.511 4.640 -0.004 0.000 0.199 101 D C 1.732 177.974 176.300 -0.096 0.000 0.984 101 D CA 0.811 54.773 54.000 -0.062 0.000 0.834 101 D CB -0.723 40.056 40.800 -0.035 0.000 0.955 101 D HN 0.163 nan 8.370 nan 0.000 0.465 102 N N 0.221 118.818 118.700 -0.172 0.000 2.149 102 N HA -0.151 4.586 4.740 -0.004 0.000 0.188 102 N C 1.697 177.105 175.510 -0.170 0.000 1.019 102 N CA 0.668 53.616 53.050 -0.170 0.000 0.857 102 N CB -0.383 38.001 38.487 -0.171 0.000 0.997 102 N HN 0.230 nan 8.380 nan 0.000 0.426 103 F N 1.802 121.732 119.950 -0.034 0.000 2.102 103 F HA -0.050 4.476 4.527 -0.001 0.000 0.298 103 F C 2.390 178.148 175.800 -0.069 0.000 1.105 103 F CA 0.758 58.712 58.000 -0.077 0.000 1.239 103 F CB -0.647 38.274 39.000 -0.131 0.000 0.991 103 F HN -0.047 nan 8.300 nan 0.000 0.474 104 K N 0.987 121.441 120.400 0.090 0.000 2.209 104 K HA -0.133 4.184 4.320 -0.004 0.000 0.204 104 K C 1.981 178.573 176.600 -0.012 0.000 1.048 104 K CA 1.042 57.348 56.287 0.032 0.000 0.940 104 K CB -0.494 32.016 32.500 0.016 0.000 0.729 104 K HN 0.324 nan 8.250 nan 0.000 0.451 105 L N 0.287 121.459 121.223 -0.086 0.000 2.044 105 L HA -0.179 4.158 4.340 -0.004 0.000 0.205 105 L C 2.500 179.347 176.870 -0.039 0.000 1.075 105 L CA 0.437 55.144 54.840 -0.222 0.000 0.747 105 L CB -0.500 41.216 42.059 -0.572 0.000 0.903 105 L HN 0.115 nan 8.230 nan 0.000 0.435 106 L N -0.385 120.850 121.223 0.019 0.000 2.017 106 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 106 L C 2.630 179.557 176.870 0.096 0.000 1.073 106 L CA 1.713 56.605 54.840 0.086 0.000 0.745 106 L CB -0.585 41.551 42.059 0.128 0.000 0.894 106 L HN 0.073 nan 8.230 nan 0.000 0.432 107 S N -0.122 115.626 115.700 0.080 0.000 2.365 107 S HA -0.231 4.236 4.470 -0.004 0.000 0.225 107 S C 1.597 176.267 174.600 0.117 0.000 1.039 107 S CA 1.624 59.872 58.200 0.081 0.000 1.033 107 S CB -0.559 62.664 63.200 0.038 0.000 0.887 107 S HN 0.565 nan 8.310 nan 0.000 0.447 108 D N 0.451 120.914 120.400 0.106 0.000 2.178 108 D HA -0.043 4.595 4.640 -0.004 0.000 0.201 108 D C 1.963 178.348 176.300 0.141 0.000 0.980 108 D CA 0.653 54.733 54.000 0.134 0.000 0.842 108 D CB -0.441 40.436 40.800 0.129 0.000 0.948 108 D HN 0.383 nan 8.370 nan 0.000 0.472 109 C N 0.246 119.630 119.300 0.140 0.000 2.440 109 C HA -0.012 4.445 4.460 -0.004 0.000 0.278 109 C C 2.811 177.853 174.990 0.085 0.000 1.295 109 C CA -0.117 58.969 59.018 0.113 0.000 1.738 109 C CB -0.859 26.953 27.740 0.121 0.000 1.987 109 C HN 0.317 nan 8.230 nan 0.000 0.492 110 I N 0.920 121.564 120.570 0.122 0.000 2.179 110 I HA -0.199 3.969 4.170 -0.004 0.000 0.242 110 I C 2.555 178.755 176.117 0.138 0.000 1.088 110 I CA 1.746 63.133 61.300 0.144 0.000 1.357 110 I CB -0.816 37.327 38.000 0.237 0.000 1.051 110 I HN 0.302 nan 8.210 nan 0.000 0.409 111 T N 1.197 115.888 114.554 0.229 0.000 2.684 111 T HA -0.174 4.173 4.350 -0.004 0.000 0.267 111 T C 1.934 176.576 174.700 -0.097 0.000 1.036 111 T CA 1.603 63.806 62.100 0.171 0.000 1.148 111 T CB -0.394 68.666 68.868 0.320 0.000 0.863 111 T HN 0.218 nan 8.240 nan 0.000 0.436 112 I N 0.780 121.345 120.570 -0.007 0.000 2.127 112 I HA -0.176 3.991 4.170 -0.004 0.000 0.241 112 I C 2.515 178.557 176.117 -0.124 0.000 1.075 112 I CA 1.058 62.327 61.300 -0.052 0.000 1.334 112 I CB -0.479 37.525 38.000 0.007 0.000 1.040 112 I HN 0.083 nan 8.210 nan 0.000 0.405 113 V N 0.420 120.276 119.914 -0.096 0.000 2.407 113 V HA -0.271 3.847 4.120 -0.004 0.000 0.248 113 V C 2.344 178.304 176.094 -0.223 0.000 1.055 113 V CA 1.522 63.748 62.300 -0.123 0.000 1.049 113 V CB -0.544 31.235 31.823 -0.073 0.000 0.662 113 V HN 0.342 nan 8.190 nan 0.000 0.455 114 L N 0.682 121.709 121.223 -0.326 0.000 2.093 114 L HA -0.027 4.310 4.340 -0.004 0.000 0.208 114 L C 2.490 178.933 176.870 -0.713 0.000 1.085 114 L CA 2.134 56.660 54.840 -0.524 0.000 0.755 114 L CB -0.943 40.686 42.059 -0.718 0.000 0.904 114 L HN 0.240 nan 8.230 nan 0.000 0.435 115 A N -0.790 121.522 122.820 -0.848 0.000 1.940 115 A HA -0.136 4.181 4.320 -0.004 0.000 0.219 115 A C 2.390 179.783 177.584 -0.318 0.000 1.176 115 A CA 1.778 53.372 52.037 -0.738 0.000 0.631 115 A CB -0.941 17.790 19.000 -0.448 0.000 0.814 115 A HN 0.507 nan 8.150 nan 0.000 0.446 116 A N -0.713 121.962 122.820 -0.242 0.000 1.970 116 A HA -0.024 4.293 4.320 -0.004 0.000 0.216 116 A C 2.125 179.632 177.584 -0.128 0.000 1.170 116 A CA 1.586 53.538 52.037 -0.142 0.000 0.645 116 A CB -0.289 18.648 19.000 -0.104 0.000 0.816 116 A HN 0.471 nan 8.150 nan 0.000 0.447 117 K N -0.461 119.838 120.400 -0.168 0.000 2.044 117 K HA 0.031 4.349 4.320 -0.004 0.000 0.204 117 K C 1.812 178.337 176.600 -0.124 0.000 1.049 117 K CA 1.394 57.597 56.287 -0.140 0.000 0.945 117 K CB -0.228 32.175 32.500 -0.162 0.000 0.724 117 K HN 0.474 nan 8.250 nan 0.000 0.440 118 M N 0.421 119.927 119.600 -0.155 0.000 2.492 118 M HA 0.022 4.499 4.480 -0.004 0.000 0.262 118 M C 1.188 177.479 176.300 -0.014 0.000 1.090 118 M CA 0.743 56.000 55.300 -0.071 0.000 1.110 118 M CB -0.129 32.449 32.600 -0.036 0.000 1.407 118 M HN 0.461 nan 8.290 nan 0.000 0.470 119 G N 0.481 109.261 108.800 -0.034 0.000 2.596 119 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.295 119 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.295 119 G C 0.154 175.029 174.900 -0.041 0.000 1.240 119 G CA 0.738 45.838 45.100 0.001 0.000 0.985 119 G HN 0.555 nan 8.290 nan 0.000 0.555 120 H N 1.097 120.193 119.070 0.044 0.000 2.546 120 H HA 0.359 4.913 4.556 -0.003 0.000 0.277 120 H C 2.677 178.035 175.328 0.050 0.000 1.004 120 H CA 1.851 57.928 56.048 0.047 0.000 1.231 120 H CB -0.232 29.544 29.762 0.023 0.000 1.382 120 H HN 0.723 nan 8.280 nan 0.000 0.580 121 A N 0.257 123.147 122.820 0.117 0.000 2.014 121 A HA -0.097 4.220 4.320 -0.004 0.000 0.218 121 A C 0.944 178.579 177.584 0.084 0.000 1.163 121 A CA 0.138 52.224 52.037 0.083 0.000 0.652 121 A CB -0.628 18.410 19.000 0.063 0.000 0.808 121 A HN 0.366 nan 8.150 nan 0.000 0.449 122 F N 3.388 123.299 119.950 -0.065 0.000 2.678 122 F HA 0.221 4.743 4.527 -0.008 0.000 0.358 122 F C 1.179 176.946 175.800 -0.055 0.000 1.256 122 F CA -0.105 57.846 58.000 -0.081 0.000 1.278 122 F CB -0.724 38.204 39.000 -0.119 0.000 1.681 122 F HN 0.177 nan 8.300 nan 0.000 0.661 123 T N 0.276 114.677 114.554 -0.254 0.000 2.766 123 T HA 0.374 4.721 4.350 -0.004 0.000 0.295 123 T C 1.522 176.035 174.700 -0.312 0.000 1.024 123 T CA -0.285 61.693 62.100 -0.203 0.000 1.018 123 T CB 1.301 70.111 68.868 -0.097 0.000 1.002 123 T HN 0.464 nan 8.240 nan 0.000 0.532 124 A N 0.161 122.883 122.820 -0.163 0.000 1.908 124 A HA -0.110 4.207 4.320 -0.004 0.000 0.218 124 A C 2.331 179.832 177.584 -0.137 0.000 1.181 124 A CA 1.992 53.948 52.037 -0.134 0.000 0.627 124 A CB -1.148 17.818 19.000 -0.056 0.000 0.818 124 A HN 1.061 nan 8.150 nan 0.000 0.445 125 E N -0.660 119.476 120.200 -0.105 0.000 2.047 125 E HA -0.153 4.194 4.350 -0.004 0.000 0.191 125 E C 1.904 178.453 176.600 -0.084 0.000 0.987 125 E CA 1.700 58.063 56.400 -0.061 0.000 0.799 125 E CB -0.287 29.395 29.700 -0.030 0.000 0.752 125 E HN 0.515 nan 8.360 nan 0.000 0.449 126 T N 0.862 115.316 114.554 -0.167 0.000 2.788 126 T HA -0.236 4.112 4.350 -0.004 0.000 0.268 126 T C 1.831 176.351 174.700 -0.301 0.000 1.044 126 T CA 1.509 63.489 62.100 -0.199 0.000 1.139 126 T CB -0.287 68.416 68.868 -0.275 0.000 0.867 126 T HN 0.302 nan 8.240 nan 0.000 0.454 127 Q N 0.653 120.109 119.800 -0.573 0.000 2.084 127 Q HA -0.102 4.235 4.340 -0.004 0.000 0.202 127 Q C 2.577 178.602 176.000 0.042 0.000 0.978 127 Q CA 1.701 57.270 55.803 -0.389 0.000 0.844 127 Q CB -0.565 27.959 28.738 -0.355 0.000 0.898 127 Q HN 0.580 nan 8.270 nan 0.000 0.426 128 G N 0.396 109.203 108.800 0.012 0.000 2.421 128 G HA2 -0.279 3.679 3.960 -0.004 0.000 0.216 128 G HA3 -0.279 3.679 3.960 -0.004 0.000 0.216 128 G C 1.470 176.468 174.900 0.164 0.000 1.171 128 G CA 1.025 46.176 45.100 0.085 0.000 0.775 128 G HN 0.513 nan 8.290 nan 0.000 0.543 129 A N 0.302 123.228 122.820 0.175 0.000 1.883 129 A HA 0.017 4.334 4.320 -0.004 0.000 0.217 129 A C 2.221 180.028 177.584 0.372 0.000 1.186 129 A CA 1.706 53.899 52.037 0.260 0.000 0.624 129 A CB -0.644 18.476 19.000 0.199 0.000 0.822 129 A HN 0.369 nan 8.150 nan 0.000 0.444 130 F N 0.529 120.609 119.950 0.216 0.000 2.171 130 F HA -0.176 4.350 4.527 -0.003 0.000 0.300 130 F C 2.498 178.505 175.800 0.345 0.000 1.090 130 F CA 2.117 60.307 58.000 0.317 0.000 1.293 130 F CB -0.309 38.882 39.000 0.318 0.000 1.013 130 F HN 0.323 nan 8.300 nan 0.000 0.486 131 Q N -0.268 119.687 119.800 0.260 0.000 2.172 131 Q HA -0.193 4.144 4.340 -0.004 0.000 0.200 131 Q C 2.283 178.346 176.000 0.105 0.000 0.964 131 Q CA 1.248 57.126 55.803 0.126 0.000 0.855 131 Q CB -0.150 28.687 28.738 0.164 0.000 0.918 131 Q HN 0.381 nan 8.270 nan 0.000 0.444 132 K N 0.326 120.844 120.400 0.196 0.000 2.032 132 K HA -0.207 4.111 4.320 -0.004 0.000 0.209 132 K C 1.870 178.661 176.600 0.318 0.000 1.048 132 K CA 1.320 57.738 56.287 0.219 0.000 0.927 132 K CB -0.223 32.447 32.500 0.283 0.000 0.712 132 K HN 0.094 nan 8.250 nan 0.000 0.441 133 F N 1.788 121.926 119.950 0.315 0.000 2.043 133 F HA -0.246 4.280 4.527 -0.001 0.000 0.297 133 F C 1.766 177.597 175.800 0.051 0.000 1.121 133 F CA 1.663 59.816 58.000 0.255 0.000 1.199 133 F CB -0.406 38.615 39.000 0.034 0.000 0.968 133 F HN 0.000 nan 8.300 nan 0.000 0.478 134 L N -0.383 120.699 121.223 -0.235 0.000 2.191 134 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 134 L C 2.706 179.429 176.870 -0.245 0.000 1.103 134 L CA 0.896 55.529 54.840 -0.345 0.000 0.769 134 L CB -1.071 40.820 42.059 -0.280 0.000 0.908 134 L HN 0.334 nan 8.230 nan 0.000 0.438 135 A N -0.189 122.553 122.820 -0.130 0.000 1.845 135 A HA -0.167 4.151 4.320 -0.004 0.000 0.215 135 A C 2.321 179.829 177.584 -0.128 0.000 1.195 135 A CA 1.787 53.770 52.037 -0.091 0.000 0.616 135 A CB -0.915 18.061 19.000 -0.039 0.000 0.832 135 A HN 0.136 nan 8.150 nan 0.000 0.443 136 V N -0.113 119.732 119.914 -0.116 0.000 2.252 136 V HA -0.265 3.853 4.120 -0.004 0.000 0.249 136 V C 2.683 178.660 176.094 -0.195 0.000 1.056 136 V CA 2.245 64.477 62.300 -0.114 0.000 1.022 136 V CB -0.766 31.049 31.823 -0.014 0.000 0.641 136 V HN 0.566 nan 8.190 nan 0.000 0.445 137 V N -0.851 118.843 119.914 -0.367 0.000 2.626 137 V HA -0.129 3.989 4.120 -0.004 0.000 0.252 137 V C 2.175 177.989 176.094 -0.466 0.000 1.067 137 V CA 2.056 64.077 62.300 -0.466 0.000 1.081 137 V CB 0.070 31.465 31.823 -0.713 0.000 0.686 137 V HN 0.322 nan 8.190 nan 0.000 0.468 138 V N 0.817 120.525 119.914 -0.343 0.000 2.515 138 V HA -0.159 3.958 4.120 -0.004 0.000 0.250 138 V C 2.776 178.734 176.094 -0.226 0.000 1.058 138 V CA 2.215 64.344 62.300 -0.284 0.000 1.064 138 V CB -0.490 31.262 31.823 -0.117 0.000 0.675 138 V HN 0.685 nan 8.190 nan 0.000 0.461 139 S N 0.792 116.391 115.700 -0.168 0.000 2.359 139 S HA -0.201 4.267 4.470 -0.004 0.000 0.224 139 S C 2.196 176.701 174.600 -0.158 0.000 1.035 139 S CA 1.481 59.609 58.200 -0.119 0.000 1.018 139 S CB -0.512 62.638 63.200 -0.085 0.000 0.876 139 S HN 0.660 nan 8.310 nan 0.000 0.448 140 A N 0.905 123.611 122.820 -0.190 0.000 2.015 140 A HA 0.105 4.422 4.320 -0.004 0.000 0.219 140 A C 2.011 179.425 177.584 -0.283 0.000 1.163 140 A CA 0.892 52.826 52.037 -0.172 0.000 0.646 140 A CB -0.542 18.429 19.000 -0.050 0.000 0.806 140 A HN 0.460 nan 8.150 nan 0.000 0.448 141 L N -1.392 119.533 121.223 -0.497 0.000 2.341 141 L HA 0.053 4.390 4.340 -0.004 0.000 0.214 141 L C 2.530 179.135 176.870 -0.440 0.000 1.115 141 L CA 0.697 55.109 54.840 -0.712 0.000 0.820 141 L CB -0.217 40.937 42.059 -1.507 0.000 0.944 141 L HN 0.471 nan 8.230 nan 0.000 0.452 142 G N 0.285 108.936 108.800 -0.248 0.000 2.564 142 G HA2 -0.110 3.848 3.960 -0.004 0.000 0.212 142 G HA3 -0.110 3.848 3.960 -0.004 0.000 0.212 142 G C 1.319 176.122 174.900 -0.162 0.000 1.199 142 G CA 0.611 45.695 45.100 -0.027 0.000 0.832 142 G HN 0.355 nan 8.290 nan 0.000 0.565 143 K N 0.355 120.642 120.400 -0.188 0.000 2.805 143 K HA -0.504 3.814 4.320 -0.004 0.000 0.196 143 K C 2.013 178.351 176.600 -0.436 0.000 0.828 143 K CA 2.772 58.918 56.287 -0.234 0.000 0.918 143 K CB -1.102 31.293 32.500 -0.175 0.000 1.449 143 K HN 0.521 nan 8.250 nan 0.000 0.571 144 Q N -0.446 119.091 119.800 -0.438 0.000 2.378 144 Q HA 0.055 4.392 4.340 -0.004 0.000 0.205 144 Q C -0.130 175.574 176.000 -0.493 0.000 0.954 144 Q CA 0.858 56.361 55.803 -0.500 0.000 0.901 144 Q CB -0.010 28.416 28.738 -0.519 0.000 0.981 144 Q HN 0.536 nan 8.270 nan 0.000 0.483 145 Y N 1.565 121.736 120.300 -0.215 0.000 2.328 145 Y HA 0.575 5.120 4.550 -0.008 0.000 0.336 145 Y C -0.281 175.570 175.900 -0.081 0.000 0.960 145 Y CA -1.569 56.472 58.100 -0.098 0.000 1.134 145 Y CB 0.825 39.289 38.460 0.008 0.000 1.166 145 Y HN 0.259 nan 8.280 nan 0.000 0.464 146 H N 0.000 119.199 119.070 0.215 0.000 2.539 146 H HA 0.000 4.551 4.556 -0.009 0.000 0.296 146 H CA 0.000 56.117 56.048 0.115 0.000 1.023 146 H CB 0.000 29.805 29.762 0.072 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496