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 4skn_1_E DATA FIRST_RESID 82 DATA SEQUENCE MEFFGESWKK HLSGEFGKPY FIKLMGFVAE ERKHYTVYPP PHQVFTWTQM DATA SEQUENCE CDIKDVKVVI LGQNPYHGPN QAHGLCFSVQ RPVPPPPSLE NIYKELSTDI DATA SEQUENCE EDFVHPGHGD LSGWAKQGVL LLNAVLTVRA HQANSHKERG WEQFTDAVVS DATA SEQUENCE WLNQNSNGLV FLLWGSYAQK KGSAIDRKRH HVLQTAHPSP RSVYRGFFGC DATA SEQUENCE RHFSKTNELL QKSGKKPIDW KEL 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 82 M HA 0.000 nan 4.480 nan 0.000 0.227 82 M C 0.000 176.325 176.300 0.042 0.000 1.140 82 M CA 0.000 55.323 55.300 0.038 0.000 0.988 82 M CB 0.000 32.622 32.600 0.037 0.000 1.302 83 E N 0.193 120.427 120.200 0.057 0.000 2.370 83 E HA 0.422 4.765 4.350 -0.012 0.000 0.259 83 E C 0.433 177.163 176.600 0.217 0.000 0.947 83 E CA -0.491 55.943 56.400 0.056 0.000 0.809 83 E CB 0.954 30.630 29.700 -0.041 0.000 1.300 83 E HN 0.267 nan 8.360 nan 0.000 0.419 84 F N 0.174 120.133 119.950 0.015 0.000 2.091 84 F HA -0.103 4.417 4.527 -0.011 0.000 0.299 84 F C 1.294 176.967 175.800 -0.211 0.000 1.103 84 F CA 0.993 58.957 58.000 -0.061 0.000 1.228 84 F CB -0.590 38.384 39.000 -0.043 0.000 0.984 84 F HN 0.238 nan 8.300 nan 0.000 0.477 85 F N -0.180 119.800 119.950 0.050 0.000 2.404 85 F HA 0.511 5.030 4.527 -0.014 0.000 0.345 85 F C 1.081 176.892 175.800 0.018 0.000 1.110 85 F CA -0.912 57.055 58.000 -0.054 0.000 1.130 85 F CB 0.706 39.675 39.000 -0.051 0.000 1.129 85 F HN -0.152 nan 8.300 nan 0.000 0.500 86 G N 2.625 111.541 108.800 0.193 0.000 2.544 86 G HA2 0.080 4.033 3.960 -0.012 0.000 0.242 86 G HA3 0.080 4.033 3.960 -0.012 0.000 0.242 86 G C 0.783 175.877 174.900 0.322 0.000 1.247 86 G CA -0.434 44.819 45.100 0.255 0.000 0.840 86 G HN 0.619 nan 8.290 nan 0.000 0.578 87 E N 0.980 121.308 120.200 0.213 0.000 2.037 87 E HA -0.278 4.065 4.350 -0.012 0.000 0.214 87 E C 2.978 179.635 176.600 0.095 0.000 1.041 87 E CA 2.041 58.519 56.400 0.129 0.000 0.872 87 E CB -0.970 28.779 29.700 0.082 0.000 0.785 87 E HN 0.594 nan 8.360 nan 0.000 0.476 88 S N -0.076 115.665 115.700 0.069 0.000 2.374 88 S HA -0.219 4.244 4.470 -0.012 0.000 0.227 88 S C 2.098 176.633 174.600 -0.109 0.000 1.037 88 S CA 1.575 59.731 58.200 -0.072 0.000 1.024 88 S CB -1.069 62.026 63.200 -0.175 0.000 0.861 88 S HN 0.334 nan 8.310 nan 0.000 0.456 89 W N 2.564 123.867 121.300 0.003 0.000 2.353 89 W HA 0.027 4.678 4.660 -0.015 0.000 0.319 89 W C 2.725 179.228 176.519 -0.027 0.000 1.207 89 W CA 1.069 58.426 57.345 0.019 0.000 1.291 89 W CB -0.515 29.031 29.460 0.143 0.000 1.159 89 W HN 0.360 nan 8.180 nan 0.000 0.478 90 K N 1.472 122.019 120.400 0.245 0.000 2.020 90 K HA -0.318 3.995 4.320 -0.012 0.000 0.212 90 K C 2.075 178.601 176.600 -0.122 0.000 1.050 90 K CA 2.265 58.555 56.287 0.006 0.000 0.929 90 K CB -0.602 31.942 32.500 0.073 0.000 0.714 90 K HN 0.053 nan 8.250 nan 0.000 0.443 91 K N -0.355 119.960 120.400 -0.141 0.000 2.059 91 K HA -0.216 4.097 4.320 -0.012 0.000 0.212 91 K C 2.014 178.372 176.600 -0.404 0.000 1.050 91 K CA 2.019 58.130 56.287 -0.293 0.000 0.927 91 K CB -0.139 32.122 32.500 -0.398 0.000 0.714 91 K HN 0.437 nan 8.250 nan 0.000 0.447 92 H N -0.719 118.228 119.070 -0.205 0.000 2.551 92 H HA 0.079 4.628 4.556 -0.011 0.000 0.266 92 H C 1.425 176.578 175.328 -0.292 0.000 0.964 92 H CA 0.679 56.551 56.048 -0.293 0.000 1.180 92 H CB 0.435 29.776 29.762 -0.701 0.000 1.408 92 H HN 0.214 nan 8.280 nan 0.000 0.563 93 L N 0.464 121.559 121.223 -0.214 0.000 2.664 93 L HA 0.031 4.364 4.340 -0.012 0.000 0.233 93 L C 2.273 178.689 176.870 -0.756 0.000 1.113 93 L CA 0.289 54.967 54.840 -0.271 0.000 0.896 93 L CB 0.112 42.155 42.059 -0.027 0.000 1.163 93 L HN 0.122 nan 8.230 nan 0.000 0.497 94 S N 0.595 115.812 115.700 -0.804 0.000 2.392 94 S HA -0.221 4.242 4.470 -0.012 0.000 0.232 94 S C 2.057 176.209 174.600 -0.747 0.000 1.041 94 S CA 1.509 59.084 58.200 -1.042 0.000 1.026 94 S CB -1.131 61.857 63.200 -0.354 0.000 0.845 94 S HN 0.458 nan 8.310 nan 0.000 0.465 95 G N 1.423 109.992 108.800 -0.386 0.000 2.501 95 G HA2 -0.147 3.806 3.960 -0.012 0.000 0.220 95 G HA3 -0.147 3.806 3.960 -0.012 0.000 0.220 95 G C 1.452 176.236 174.900 -0.193 0.000 1.114 95 G CA 0.809 45.791 45.100 -0.196 0.000 0.757 95 G HN 0.533 nan 8.290 nan 0.000 0.559 96 E N 0.299 120.286 120.200 -0.355 0.000 2.122 96 E HA 0.013 4.356 4.350 -0.012 0.000 0.190 96 E C 2.189 178.567 176.600 -0.370 0.000 0.977 96 E CA 0.056 56.314 56.400 -0.237 0.000 0.820 96 E CB -0.375 29.248 29.700 -0.129 0.000 0.770 96 E HN 0.401 nan 8.360 nan 0.000 0.462 97 F N 1.200 120.865 119.950 -0.474 0.000 2.085 97 F HA -0.144 4.376 4.527 -0.012 0.000 0.299 97 F C 2.385 178.091 175.800 -0.156 0.000 1.096 97 F CA 1.448 59.178 58.000 -0.450 0.000 1.227 97 F CB -1.494 37.322 39.000 -0.306 0.000 0.983 97 F HN 0.102 nan 8.300 nan 0.000 0.482 98 G N -0.205 108.644 108.800 0.083 0.000 3.026 98 G HA2 -0.046 3.906 3.960 -0.012 0.000 0.208 98 G HA3 -0.046 3.906 3.960 -0.012 0.000 0.208 98 G C 0.523 175.460 174.900 0.062 0.000 1.169 98 G CA -0.230 44.912 45.100 0.070 0.000 0.788 98 G HN 0.184 nan 8.290 nan 0.000 0.533 99 K N 0.800 121.234 120.400 0.057 0.000 2.258 99 K HA 0.229 4.541 4.320 -0.012 0.000 0.284 99 K C -1.601 175.038 176.600 0.065 0.000 1.051 99 K CA -1.846 54.506 56.287 0.108 0.000 0.923 99 K CB 1.873 34.526 32.500 0.256 0.000 1.046 99 K HN -0.175 nan 8.250 nan 0.000 0.474 100 P HA -0.288 nan 4.420 nan 0.000 0.222 100 P C 0.983 178.317 177.300 0.057 0.000 1.157 100 P CA 1.585 64.731 63.100 0.077 0.000 0.905 100 P CB -0.102 31.659 31.700 0.101 0.000 0.792 101 Y N -2.315 118.042 120.300 0.096 0.000 2.207 101 Y HA -0.178 4.368 4.550 -0.007 0.000 0.287 101 Y C 2.109 178.052 175.900 0.072 0.000 1.156 101 Y CA 1.038 59.182 58.100 0.075 0.000 1.182 101 Y CB -1.509 37.011 38.460 0.099 0.000 0.979 101 Y HN -0.093 nan 8.280 nan 0.000 0.521 102 F N 0.509 119.811 119.950 -1.080 0.000 2.187 102 F HA -0.002 4.517 4.527 -0.014 0.000 0.295 102 F C 2.114 177.695 175.800 -0.364 0.000 1.091 102 F CA 1.063 58.555 58.000 -0.847 0.000 1.308 102 F CB -0.328 38.164 39.000 -0.846 0.000 1.030 102 F HN 0.040 nan 8.300 nan 0.000 0.487 103 I N 0.377 120.897 120.570 -0.083 0.000 2.069 103 I HA -0.389 3.774 4.170 -0.012 0.000 0.237 103 I C 2.250 178.295 176.117 -0.120 0.000 1.053 103 I CA 1.805 63.072 61.300 -0.054 0.000 1.311 103 I CB -0.607 37.393 38.000 -0.001 0.000 1.030 103 I HN 0.032 nan 8.210 nan 0.000 0.398 104 K N 0.392 120.736 120.400 -0.093 0.000 2.063 104 K HA -0.223 4.089 4.320 -0.012 0.000 0.208 104 K C 1.959 178.495 176.600 -0.107 0.000 1.048 104 K CA 1.347 57.592 56.287 -0.070 0.000 0.928 104 K CB -0.465 32.013 32.500 -0.037 0.000 0.713 104 K HN 0.149 nan 8.250 nan 0.000 0.442 105 L N 0.656 121.744 121.223 -0.224 0.000 1.990 105 L HA -0.220 4.113 4.340 -0.012 0.000 0.213 105 L C 1.905 178.606 176.870 -0.283 0.000 1.072 105 L CA 1.938 56.592 54.840 -0.310 0.000 0.755 105 L CB -0.484 41.214 42.059 -0.601 0.000 0.889 105 L HN 0.209 nan 8.230 nan 0.000 0.432 106 M N -0.344 119.007 119.600 -0.416 0.000 2.159 106 M HA -0.089 4.384 4.480 -0.012 0.000 0.263 106 M C 2.295 178.521 176.300 -0.123 0.000 1.063 106 M CA 1.522 56.654 55.300 -0.280 0.000 1.110 106 M CB -2.152 30.281 32.600 -0.278 0.000 1.374 106 M HN 0.491 nan 8.290 nan 0.000 0.411 107 G N -0.167 108.578 108.800 -0.091 0.000 2.459 107 G HA2 -0.278 3.675 3.960 -0.012 0.000 0.217 107 G HA3 -0.278 3.675 3.960 -0.012 0.000 0.217 107 G C 1.428 176.331 174.900 0.004 0.000 1.183 107 G CA 0.796 45.877 45.100 -0.031 0.000 0.776 107 G HN 0.412 nan 8.290 nan 0.000 0.552 108 F N 1.681 121.556 119.950 -0.124 0.000 2.046 108 F HA -0.155 4.366 4.527 -0.011 0.000 0.297 108 F C 2.729 178.465 175.800 -0.105 0.000 1.123 108 F CA 1.893 59.824 58.000 -0.115 0.000 1.199 108 F CB -0.657 38.245 39.000 -0.165 0.000 0.972 108 F HN 0.014 nan 8.300 nan 0.000 0.474 109 V N 1.118 120.841 119.914 -0.317 0.000 2.282 109 V HA -0.346 3.767 4.120 -0.012 0.000 0.249 109 V C 2.840 178.805 176.094 -0.215 0.000 1.057 109 V CA 2.010 64.103 62.300 -0.345 0.000 1.032 109 V CB -1.981 29.832 31.823 -0.017 0.000 0.645 109 V HN 0.551 nan 8.190 nan 0.000 0.447 110 A N 0.068 122.814 122.820 -0.123 0.000 1.883 110 A HA -0.296 4.017 4.320 -0.012 0.000 0.217 110 A C 2.219 179.731 177.584 -0.119 0.000 1.186 110 A CA 2.232 54.220 52.037 -0.082 0.000 0.624 110 A CB -0.585 18.385 19.000 -0.051 0.000 0.822 110 A HN 0.593 nan 8.150 nan 0.000 0.444 111 E N 0.156 120.277 120.200 -0.132 0.000 2.038 111 E HA -0.216 4.127 4.350 -0.012 0.000 0.195 111 E C 1.957 178.490 176.600 -0.111 0.000 1.000 111 E CA 1.745 58.087 56.400 -0.097 0.000 0.803 111 E CB -0.254 29.429 29.700 -0.028 0.000 0.750 111 E HN 0.536 nan 8.360 nan 0.000 0.448 112 E N 0.426 120.502 120.200 -0.206 0.000 2.086 112 E HA -0.261 4.082 4.350 -0.012 0.000 0.205 112 E C 2.247 178.858 176.600 0.017 0.000 1.027 112 E CA 1.552 57.904 56.400 -0.080 0.000 0.830 112 E CB -0.330 29.183 29.700 -0.311 0.000 0.751 112 E HN 0.351 nan 8.360 nan 0.000 0.456 113 R N 0.721 121.187 120.500 -0.056 0.000 2.091 113 R HA -0.142 4.191 4.340 -0.012 0.000 0.238 113 R C 2.365 178.589 176.300 -0.126 0.000 1.136 113 R CA 1.601 57.670 56.100 -0.053 0.000 0.959 113 R CB -0.455 29.820 30.300 -0.042 0.000 0.856 113 R HN 0.230 nan 8.270 nan 0.000 0.437 114 K N -0.015 120.240 120.400 -0.241 0.000 2.574 114 K HA -0.113 4.200 4.320 -0.012 0.000 0.193 114 K C 0.522 176.749 176.600 -0.622 0.000 1.035 114 K CA 1.341 57.381 56.287 -0.411 0.000 0.982 114 K CB 0.143 32.352 32.500 -0.486 0.000 0.795 114 K HN 0.391 nan 8.250 nan 0.000 0.491 115 H N -1.386 117.553 119.070 -0.218 0.000 3.440 115 H HA 0.231 4.780 4.556 -0.012 0.000 0.259 115 H C -0.560 174.433 175.328 -0.558 0.000 1.120 115 H CA -0.101 55.684 56.048 -0.438 0.000 1.191 115 H CB 0.508 29.881 29.762 -0.648 0.000 1.537 115 H HN 0.064 nan 8.280 nan 0.000 0.547 116 Y N -0.224 120.094 120.300 0.030 0.000 2.581 116 Y HA 0.270 4.814 4.550 -0.010 0.000 0.337 116 Y C 0.174 176.022 175.900 -0.088 0.000 1.108 116 Y CA -1.031 57.062 58.100 -0.012 0.000 1.033 116 Y CB 0.976 39.435 38.460 -0.002 0.000 1.318 116 Y HN -0.267 nan 8.280 nan 0.000 0.459 117 T N 2.696 117.272 114.554 0.037 0.000 2.834 117 T HA 0.480 4.823 4.350 -0.012 0.000 0.298 117 T C -0.487 173.990 174.700 -0.372 0.000 0.966 117 T CA -0.218 61.781 62.100 -0.169 0.000 1.141 117 T CB 0.029 68.770 68.868 -0.211 0.000 0.905 117 T HN 0.347 nan 8.240 nan 0.000 0.535 118 V N 4.504 124.192 119.914 -0.377 0.000 2.588 118 V HA 0.452 4.565 4.120 -0.012 0.000 0.304 118 V C -1.141 174.704 176.094 -0.415 0.000 1.042 118 V CA -1.060 61.002 62.300 -0.396 0.000 0.877 118 V CB 1.424 33.187 31.823 -0.101 0.000 0.996 118 V HN 0.721 nan 8.190 nan 0.000 0.425 119 Y N 4.437 124.678 120.300 -0.097 0.000 2.387 119 Y HA 0.635 5.177 4.550 -0.013 0.000 0.336 119 Y C -2.402 173.408 175.900 -0.149 0.000 1.067 119 Y CA -3.118 54.917 58.100 -0.109 0.000 1.114 119 Y CB 1.432 39.828 38.460 -0.107 0.000 1.208 119 Y HN 0.416 nan 8.280 nan 0.000 0.458 120 P HA 0.251 nan 4.420 nan 0.000 0.282 120 P C -2.549 174.744 177.300 -0.012 0.000 1.259 120 P CA -1.556 61.559 63.100 0.025 0.000 0.826 120 P CB 0.407 32.038 31.700 -0.114 0.000 1.064 121 P HA -0.047 nan 4.420 nan 0.000 0.269 121 P C -1.893 175.379 177.300 -0.046 0.000 1.205 121 P CA -0.677 62.438 63.100 0.026 0.000 0.780 121 P CB -0.827 30.936 31.700 0.105 0.000 0.858 122 P HA -0.256 nan 4.420 nan 0.000 0.219 122 P C 1.532 178.668 177.300 -0.272 0.000 1.161 122 P CA 1.981 65.102 63.100 0.035 0.000 0.909 122 P CB -0.672 31.144 31.700 0.193 0.000 0.793 123 H N -0.818 118.008 119.070 -0.405 0.000 2.521 123 H HA -0.002 4.548 4.556 -0.011 0.000 0.286 123 H C 1.225 176.144 175.328 -0.682 0.000 1.034 123 H CA 1.103 56.607 56.048 -0.907 0.000 1.278 123 H CB -0.814 28.827 29.762 -0.202 0.000 1.386 123 H HN 0.302 nan 8.280 nan 0.000 0.567 124 Q N 0.641 119.977 119.800 -0.773 0.000 2.352 124 Q HA 0.130 4.462 4.340 -0.012 0.000 0.212 124 Q C 2.273 178.016 176.000 -0.428 0.000 0.888 124 Q CA 0.351 55.812 55.803 -0.570 0.000 0.934 124 Q CB 0.703 29.131 28.738 -0.516 0.000 1.093 124 Q HN 0.244 nan 8.270 nan 0.000 0.523 125 V N 0.419 120.060 119.914 -0.455 0.000 2.546 125 V HA -0.221 3.891 4.120 -0.012 0.000 0.254 125 V C 0.988 176.596 176.094 -0.809 0.000 1.076 125 V CA 1.754 63.699 62.300 -0.591 0.000 1.087 125 V CB -0.464 30.976 31.823 -0.639 0.000 0.674 125 V HN 0.285 nan 8.190 nan 0.000 0.470 126 F N -0.866 118.798 119.950 -0.477 0.000 2.855 126 F HA 0.233 4.752 4.527 -0.012 0.000 0.317 126 F C 1.718 176.913 175.800 -1.009 0.000 1.169 126 F CA -0.175 57.264 58.000 -0.936 0.000 1.299 126 F CB -0.540 37.708 39.000 -1.253 0.000 0.962 126 F HN -0.095 nan 8.300 nan 0.000 0.506 127 T N 0.202 114.481 114.554 -0.458 0.000 2.737 127 T HA -0.244 4.099 4.350 -0.012 0.000 0.269 127 T C 1.941 176.454 174.700 -0.311 0.000 1.040 127 T CA 1.832 63.754 62.100 -0.296 0.000 1.142 127 T CB -0.347 68.442 68.868 -0.132 0.000 0.861 127 T HN 0.652 nan 8.240 nan 0.000 0.456 128 W N 2.679 123.814 121.300 -0.274 0.000 2.389 128 W HA -0.138 4.520 4.660 -0.003 0.000 0.267 128 W C 1.683 177.840 176.519 -0.604 0.000 1.219 128 W CA 1.435 58.584 57.345 -0.325 0.000 1.189 128 W CB -1.894 27.387 29.460 -0.298 0.000 1.129 128 W HN 0.435 nan 8.180 nan 0.000 0.581 129 T N -2.066 111.815 114.554 -1.122 0.000 3.051 129 T HA 0.022 4.365 4.350 -0.012 0.000 0.255 129 T C 1.625 175.946 174.700 -0.631 0.000 1.085 129 T CA 0.651 61.792 62.100 -1.598 0.000 1.109 129 T CB -0.317 67.698 68.868 -1.422 0.000 0.921 129 T HN 0.231 nan 8.240 nan 0.000 0.488 130 Q N -0.104 119.484 119.800 -0.354 0.000 2.389 130 Q HA 0.227 4.560 4.340 -0.012 0.000 0.204 130 Q C 1.742 177.749 176.000 0.011 0.000 0.944 130 Q CA 0.458 56.202 55.803 -0.099 0.000 0.908 130 Q CB -0.071 28.613 28.738 -0.091 0.000 1.002 130 Q HN 0.380 nan 8.270 nan 0.000 0.493 131 M N -0.412 119.197 119.600 0.016 0.000 2.349 131 M HA 0.042 4.515 4.480 -0.012 0.000 0.266 131 M C 1.031 177.432 176.300 0.167 0.000 1.076 131 M CA 0.389 55.746 55.300 0.096 0.000 1.126 131 M CB -0.578 32.081 32.600 0.099 0.000 1.392 131 M HN 0.281 nan 8.290 nan 0.000 0.440 132 C N -2.202 117.261 119.300 0.273 0.000 3.289 132 C HA 0.434 4.887 4.460 -0.012 0.000 0.354 132 C C -0.705 174.556 174.990 0.453 0.000 1.201 132 C CA -1.907 57.288 59.018 0.294 0.000 1.199 132 C CB 0.886 28.764 27.740 0.230 0.000 1.511 132 C HN 0.398 nan 8.230 nan 0.000 0.506 133 D N 1.162 121.712 120.400 0.250 0.000 2.458 133 D HA 0.032 4.665 4.640 -0.012 0.000 0.243 133 D C 1.221 177.446 176.300 -0.124 0.000 1.146 133 D CA 0.403 54.459 54.000 0.093 0.000 0.877 133 D CB 0.871 41.695 40.800 0.040 0.000 1.176 133 D HN 0.714 nan 8.370 nan 0.000 0.461 134 I N 4.198 124.325 120.570 -0.739 0.000 2.236 134 I HA -0.330 3.833 4.170 -0.012 0.000 0.249 134 I C 1.979 177.869 176.117 -0.378 0.000 1.102 134 I CA 1.276 61.909 61.300 -1.110 0.000 1.365 134 I CB 0.179 37.167 38.000 -1.686 0.000 1.051 134 I HN 0.327 nan 8.210 nan 0.000 0.420 135 K N 0.924 121.211 120.400 -0.189 0.000 2.147 135 K HA -0.179 4.134 4.320 -0.012 0.000 0.205 135 K C 0.580 177.191 176.600 0.018 0.000 1.049 135 K CA 1.792 58.079 56.287 0.000 0.000 0.936 135 K CB -0.734 31.784 32.500 0.030 0.000 0.722 135 K HN 0.670 nan 8.250 nan 0.000 0.446 136 D N -0.243 120.162 120.400 0.010 0.000 2.894 136 D HA 0.117 4.750 4.640 -0.012 0.000 0.273 136 D C -0.545 175.785 176.300 0.050 0.000 1.328 136 D CA -0.373 53.648 54.000 0.034 0.000 0.845 136 D CB 0.362 41.184 40.800 0.038 0.000 1.072 136 D HN -0.302 nan 8.370 nan 0.000 0.484 137 V N 1.209 121.154 119.914 0.050 0.000 2.432 137 V HA 0.189 4.302 4.120 -0.012 0.000 0.275 137 V C 0.943 177.044 176.094 0.011 0.000 1.043 137 V CA -0.364 61.980 62.300 0.073 0.000 0.925 137 V CB 1.576 33.474 31.823 0.125 0.000 0.985 137 V HN 0.220 nan 8.190 nan 0.000 0.466 138 K N 3.191 123.584 120.400 -0.012 0.000 2.350 138 K HA 0.320 4.633 4.320 -0.012 0.000 0.196 138 K C -0.139 176.389 176.600 -0.119 0.000 1.084 138 K CA 0.291 56.548 56.287 -0.050 0.000 0.967 138 K CB 0.785 33.263 32.500 -0.036 0.000 0.950 138 K HN 0.461 nan 8.250 nan 0.000 0.512 139 V N 1.632 121.483 119.914 -0.106 0.000 2.864 139 V HA 0.360 4.473 4.120 -0.012 0.000 0.314 139 V C -0.806 175.186 176.094 -0.170 0.000 1.073 139 V CA -0.998 61.213 62.300 -0.149 0.000 0.956 139 V CB 2.400 34.214 31.823 -0.015 0.000 1.023 139 V HN -0.186 nan 8.190 nan 0.000 0.435 140 V N 4.768 124.514 119.914 -0.279 0.000 2.419 140 V HA 0.469 4.582 4.120 -0.012 0.000 0.287 140 V C -0.382 175.641 176.094 -0.118 0.000 1.017 140 V CA -0.241 61.947 62.300 -0.187 0.000 0.844 140 V CB 1.445 33.096 31.823 -0.287 0.000 1.011 140 V HN 0.654 nan 8.190 nan 0.000 0.429 141 I N 5.749 126.250 120.570 -0.115 0.000 2.331 141 I HA 0.449 4.612 4.170 -0.012 0.000 0.292 141 I C -0.647 175.368 176.117 -0.170 0.000 0.998 141 I CA -0.547 60.583 61.300 -0.284 0.000 1.267 141 I CB 1.663 39.478 38.000 -0.309 0.000 1.386 141 I HN 0.390 nan 8.210 nan 0.000 0.476 142 L N 6.497 127.606 121.223 -0.190 0.000 2.356 142 L HA 0.807 5.140 4.340 -0.012 0.000 0.277 142 L C -0.084 176.804 176.870 0.029 0.000 0.996 142 L CA 0.149 54.944 54.840 -0.075 0.000 0.822 142 L CB 1.641 43.676 42.059 -0.040 0.000 1.256 142 L HN 0.611 nan 8.230 nan 0.000 0.413 143 G N 2.987 111.802 108.800 0.025 0.000 2.887 143 G HA2 0.446 4.399 3.960 -0.012 0.000 0.277 143 G HA3 0.446 4.399 3.960 -0.012 0.000 0.277 143 G C -0.304 174.609 174.900 0.023 0.000 1.346 143 G CA 0.194 45.355 45.100 0.102 0.000 1.058 143 G HN 0.740 nan 8.290 nan 0.000 0.535 144 Q N -0.935 118.892 119.800 0.044 0.000 2.050 144 Q HA 0.130 4.463 4.340 -0.012 0.000 0.200 144 Q C 0.677 176.630 176.000 -0.078 0.000 0.988 144 Q CA 0.446 56.272 55.803 0.038 0.000 0.845 144 Q CB -0.266 28.501 28.738 0.049 0.000 0.917 144 Q HN 0.660 nan 8.270 nan 0.000 0.481 145 N N 0.590 119.199 118.700 -0.153 0.000 2.328 145 N HA 0.533 5.266 4.740 -0.012 0.000 0.299 145 N C -2.908 172.429 175.510 -0.289 0.000 1.179 145 N CA -2.002 50.933 53.050 -0.191 0.000 0.793 145 N CB 2.354 40.766 38.487 -0.124 0.000 1.366 145 N HN -0.073 nan 8.380 nan 0.000 0.493 146 P HA 0.054 nan 4.420 nan 0.000 0.273 146 P C -1.071 176.092 177.300 -0.228 0.000 1.250 146 P CA -0.004 62.895 63.100 -0.336 0.000 0.793 146 P CB 0.175 31.730 31.700 -0.242 0.000 1.011 147 Y N 0.862 121.047 120.300 -0.192 0.000 2.605 147 Y HA -0.014 4.531 4.550 -0.008 0.000 0.336 147 Y C 2.029 177.784 175.900 -0.242 0.000 1.111 147 Y CA 0.501 58.454 58.100 -0.246 0.000 1.422 147 Y CB -0.555 37.737 38.460 -0.280 0.000 1.193 147 Y HN 0.455 nan 8.280 nan 0.000 0.526 148 H N 1.446 120.566 119.070 0.084 0.000 2.612 148 H HA 0.256 4.804 4.556 -0.013 0.000 0.285 148 H C 0.402 175.772 175.328 0.069 0.000 1.066 148 H CA 0.272 56.401 56.048 0.135 0.000 1.180 148 H CB -0.344 29.455 29.762 0.061 0.000 1.312 148 H HN 0.692 nan 8.280 nan 0.000 0.606 149 G N 1.951 110.516 108.800 -0.391 0.000 2.400 149 G HA2 0.374 4.327 3.960 -0.012 0.000 0.333 149 G HA3 0.374 4.327 3.960 -0.012 0.000 0.333 149 G C -2.808 171.652 174.900 -0.733 0.000 1.143 149 G CA -1.752 43.114 45.100 -0.391 0.000 0.914 149 G HN 0.046 nan 8.290 nan 0.000 0.480 150 P HA 0.045 nan 4.420 nan 0.000 0.268 150 P C -0.197 176.876 177.300 -0.379 0.000 1.205 150 P CA 0.077 62.910 63.100 -0.444 0.000 0.771 150 P CB 0.899 32.581 31.700 -0.030 0.000 0.858 151 N N 0.047 118.548 118.700 -0.332 0.000 2.936 151 N HA -0.182 4.550 4.740 -0.012 0.000 0.236 151 N C 0.918 176.299 175.510 -0.214 0.000 0.930 151 N CA 1.547 54.476 53.050 -0.201 0.000 0.966 151 N CB -1.651 36.760 38.487 -0.126 0.000 1.090 151 N HN 0.603 nan 8.380 nan 0.000 0.592 152 Q N -0.142 119.468 119.800 -0.316 0.000 2.252 152 Q HA 0.379 4.712 4.340 -0.012 0.000 0.195 152 Q C 0.760 176.750 176.000 -0.016 0.000 0.974 152 Q CA 0.768 56.439 55.803 -0.221 0.000 0.846 152 Q CB 0.144 28.648 28.738 -0.390 0.000 0.943 152 Q HN 0.355 nan 8.270 nan 0.000 0.516 153 A N 2.198 124.980 122.820 -0.063 0.000 2.515 153 A HA 0.035 4.348 4.320 -0.012 0.000 0.263 153 A C -0.097 177.489 177.584 0.002 0.000 1.096 153 A CA 0.448 52.476 52.037 -0.015 0.000 0.769 153 A CB -0.542 18.424 19.000 -0.056 0.000 1.040 153 A HN 0.634 nan 8.150 nan 0.000 0.505 154 H N 0.321 119.335 119.070 -0.093 0.000 3.007 154 H HA 0.478 5.028 4.556 -0.010 0.000 0.251 154 H C 0.774 176.015 175.328 -0.144 0.000 1.188 154 H CA 0.388 56.358 56.048 -0.130 0.000 1.017 154 H CB 0.091 29.790 29.762 -0.106 0.000 1.805 154 H HN 1.287 nan 8.280 nan 0.000 0.659 155 G N 0.530 109.143 108.800 -0.312 0.000 2.259 155 G HA2 -0.205 3.748 3.960 -0.012 0.000 0.217 155 G HA3 -0.205 3.748 3.960 -0.012 0.000 0.217 155 G C -0.234 174.571 174.900 -0.159 0.000 1.001 155 G CA 0.030 45.002 45.100 -0.212 0.000 0.627 155 G HN 0.306 nan 8.290 nan 0.000 0.501 156 L N 1.855 122.838 121.223 -0.399 0.000 2.333 156 L HA 0.487 4.820 4.340 -0.012 0.000 0.280 156 L C 1.425 178.131 176.870 -0.274 0.000 1.004 156 L CA -0.987 53.704 54.840 -0.248 0.000 0.820 156 L CB 1.687 43.626 42.059 -0.200 0.000 1.247 156 L HN 0.510 nan 8.230 nan 0.000 0.416 157 C N 1.253 120.420 119.300 -0.221 0.000 2.596 157 C HA 0.204 4.657 4.460 -0.012 0.000 0.414 157 C C 1.098 176.016 174.990 -0.121 0.000 1.396 157 C CA -0.377 58.423 59.018 -0.363 0.000 1.698 157 C CB -1.475 26.038 27.740 -0.379 0.000 2.572 157 C HN 0.911 nan 8.230 nan 0.000 0.604 158 F N 0.662 120.494 119.950 -0.196 0.000 2.748 158 F HA -0.185 4.332 4.527 -0.017 0.000 0.370 158 F C 1.084 176.981 175.800 0.161 0.000 0.620 158 F CA 1.286 59.265 58.000 -0.035 0.000 1.233 158 F CB -1.977 37.041 39.000 0.029 0.000 1.708 158 F HN 0.898 nan 8.300 nan 0.000 0.298 159 S N 0.261 116.082 115.700 0.202 0.000 2.541 159 S HA 0.782 5.245 4.470 -0.012 0.000 0.283 159 S C -0.335 174.441 174.600 0.294 0.000 1.196 159 S CA -0.003 58.304 58.200 0.178 0.000 1.062 159 S CB 1.425 64.665 63.200 0.066 0.000 1.009 159 S HN 0.641 nan 8.310 nan 0.000 0.502 160 V N 3.046 123.111 119.914 0.252 0.000 2.638 160 V HA 0.610 4.723 4.120 -0.012 0.000 0.306 160 V C -0.796 175.330 176.094 0.053 0.000 1.052 160 V CA -0.984 61.413 62.300 0.162 0.000 0.885 160 V CB 1.380 33.185 31.823 -0.029 0.000 0.999 160 V HN 0.868 nan 8.190 nan 0.000 0.424 161 Q N 2.928 122.641 119.800 -0.145 0.000 2.259 161 Q HA 0.497 4.830 4.340 -0.012 0.000 0.249 161 Q C -0.129 175.808 176.000 -0.105 0.000 0.914 161 Q CA -0.641 55.023 55.803 -0.233 0.000 0.904 161 Q CB 1.627 30.108 28.738 -0.429 0.000 1.213 161 Q HN 0.706 nan 8.270 nan 0.000 0.428 162 R N 2.326 122.786 120.500 -0.066 0.000 2.740 162 R HA -0.034 4.298 4.340 -0.012 0.000 0.263 162 R C -1.539 174.730 176.300 -0.052 0.000 0.997 162 R CA -0.485 55.593 56.100 -0.037 0.000 1.108 162 R CB -0.173 30.101 30.300 -0.044 0.000 0.969 162 R HN 0.502 nan 8.270 nan 0.000 0.431 163 P HA 0.089 nan 4.420 nan 0.000 0.243 163 P C -0.597 176.695 177.300 -0.013 0.000 1.672 163 P CA 0.059 63.150 63.100 -0.016 0.000 1.000 163 P CB 0.330 32.020 31.700 -0.016 0.000 1.562 164 V N 3.671 123.571 119.914 -0.025 0.000 2.583 164 V HA 0.224 4.337 4.120 -0.012 0.000 0.287 164 V C -1.618 174.470 176.094 -0.010 0.000 1.051 164 V CA -1.542 60.736 62.300 -0.038 0.000 1.010 164 V CB 0.933 32.712 31.823 -0.074 0.000 0.988 164 V HN 0.200 nan 8.190 nan 0.000 0.478 165 P HA 0.330 nan 4.420 nan 0.000 0.281 165 P C -2.893 174.404 177.300 -0.006 0.000 1.249 165 P CA -2.280 60.831 63.100 0.020 0.000 0.810 165 P CB 0.483 32.190 31.700 0.011 0.000 1.008 166 P HA 0.150 nan 4.420 nan 0.000 0.265 166 P C -2.015 175.255 177.300 -0.049 0.000 1.222 166 P CA -0.721 62.378 63.100 -0.001 0.000 0.767 166 P CB -0.768 30.981 31.700 0.082 0.000 0.801 167 P HA 0.113 nan 4.420 nan 0.000 0.274 167 P C -2.002 175.276 177.300 -0.036 0.000 1.237 167 P CA -1.639 61.366 63.100 -0.159 0.000 0.793 167 P CB 0.045 31.479 31.700 -0.442 0.000 0.977 168 P HA -0.281 nan 4.420 nan 0.000 0.224 168 P C 1.767 179.089 177.300 0.037 0.000 1.153 168 P CA 2.303 65.426 63.100 0.039 0.000 0.947 168 P CB -0.474 31.257 31.700 0.052 0.000 0.790 169 S N -1.395 114.363 115.700 0.098 0.000 2.387 169 S HA -0.174 4.289 4.470 -0.012 0.000 0.230 169 S C 1.718 176.305 174.600 -0.021 0.000 1.035 169 S CA 1.175 59.416 58.200 0.069 0.000 1.014 169 S CB -0.988 62.398 63.200 0.310 0.000 0.836 169 S HN 0.065 nan 8.310 nan 0.000 0.466 170 L N 1.468 122.691 121.223 0.001 0.000 2.313 170 L HA 0.136 4.468 4.340 -0.012 0.000 0.214 170 L C 2.018 178.626 176.870 -0.438 0.000 1.119 170 L CA 1.408 56.103 54.840 -0.241 0.000 0.809 170 L CB -0.581 41.328 42.059 -0.250 0.000 0.933 170 L HN 0.073 nan 8.230 nan 0.000 0.449 171 E N -0.248 119.867 120.200 -0.142 0.000 2.076 171 E HA -0.107 4.236 4.350 -0.012 0.000 0.190 171 E C 1.801 178.475 176.600 0.123 0.000 0.979 171 E CA 0.727 57.144 56.400 0.030 0.000 0.807 171 E CB -0.127 29.644 29.700 0.118 0.000 0.761 171 E HN 0.513 nan 8.360 nan 0.000 0.454 172 N N 1.015 119.776 118.700 0.101 0.000 2.120 172 N HA -0.097 4.636 4.740 -0.012 0.000 0.188 172 N C 2.059 177.772 175.510 0.338 0.000 1.024 172 N CA 0.730 53.917 53.050 0.227 0.000 0.852 172 N CB -0.337 38.106 38.487 -0.073 0.000 1.003 172 N HN 0.200 nan 8.380 nan 0.000 0.424 173 I N -0.046 120.620 120.570 0.161 0.000 2.286 173 I HA -0.271 3.892 4.170 -0.012 0.000 0.248 173 I C 1.675 177.890 176.117 0.164 0.000 1.115 173 I CA 0.959 62.408 61.300 0.248 0.000 1.392 173 I CB -0.242 37.829 38.000 0.118 0.000 1.065 173 I HN 0.068 nan 8.210 nan 0.000 0.418 174 Y N 1.418 121.738 120.300 0.034 0.000 2.242 174 Y HA -0.173 4.371 4.550 -0.011 0.000 0.291 174 Y C 2.463 178.346 175.900 -0.027 0.000 1.137 174 Y CA 0.788 58.864 58.100 -0.040 0.000 1.181 174 Y CB -0.816 37.610 38.460 -0.057 0.000 0.989 174 Y HN 0.129 nan 8.280 nan 0.000 0.527 175 K N -0.108 120.416 120.400 0.208 0.000 2.032 175 K HA -0.231 4.082 4.320 -0.012 0.000 0.209 175 K C 2.068 178.629 176.600 -0.066 0.000 1.048 175 K CA 1.751 58.077 56.287 0.064 0.000 0.927 175 K CB -0.131 32.381 32.500 0.020 0.000 0.712 175 K HN 0.099 nan 8.250 nan 0.000 0.441 176 E N 1.334 121.519 120.200 -0.025 0.000 2.017 176 E HA -0.141 4.202 4.350 -0.012 0.000 0.193 176 E C 1.862 178.305 176.600 -0.262 0.000 0.997 176 E CA 1.165 57.476 56.400 -0.149 0.000 0.804 176 E CB -0.325 29.247 29.700 -0.213 0.000 0.757 176 E HN 0.157 nan 8.360 nan 0.000 0.448 177 L N 0.307 121.224 121.223 -0.509 0.000 2.051 177 L HA -0.292 4.041 4.340 -0.012 0.000 0.214 177 L C 2.644 179.199 176.870 -0.524 0.000 1.076 177 L CA 1.719 55.987 54.840 -0.954 0.000 0.758 177 L CB -0.606 40.466 42.059 -1.644 0.000 0.890 177 L HN 0.247 nan 8.230 nan 0.000 0.433 178 S N -0.854 114.721 115.700 -0.210 0.000 2.353 178 S HA -0.241 4.222 4.470 -0.012 0.000 0.222 178 S C 2.096 176.682 174.600 -0.024 0.000 1.035 178 S CA 2.298 60.533 58.200 0.058 0.000 1.025 178 S CB -0.408 62.846 63.200 0.090 0.000 0.902 178 S HN 0.672 nan 8.310 nan 0.000 0.440 179 T N -1.279 113.222 114.554 -0.087 0.000 2.812 179 T HA -0.071 4.272 4.350 -0.012 0.000 0.264 179 T C 1.674 176.325 174.700 -0.083 0.000 1.042 179 T CA 1.589 63.637 62.100 -0.086 0.000 1.140 179 T CB -0.851 67.944 68.868 -0.123 0.000 0.870 179 T HN 0.408 nan 8.240 nan 0.000 0.445 180 D N 0.855 121.184 120.400 -0.119 0.000 2.097 180 D HA -0.018 4.615 4.640 -0.012 0.000 0.197 180 D C 0.231 176.490 176.300 -0.069 0.000 0.984 180 D CA 0.644 54.587 54.000 -0.094 0.000 0.826 180 D CB -0.093 40.660 40.800 -0.078 0.000 0.973 180 D HN 0.313 nan 8.370 nan 0.000 0.460 181 I N 1.610 122.123 120.570 -0.095 0.000 2.390 181 I HA 0.141 4.304 4.170 -0.012 0.000 0.283 181 I C 0.741 176.891 176.117 0.056 0.000 1.016 181 I CA -0.344 60.951 61.300 -0.009 0.000 1.151 181 I CB 1.418 39.416 38.000 -0.004 0.000 1.293 181 I HN -0.166 nan 8.210 nan 0.000 0.458 182 E N 2.435 122.665 120.200 0.050 0.000 2.153 182 E HA -0.170 4.173 4.350 -0.012 0.000 0.194 182 E C 1.169 177.814 176.600 0.075 0.000 0.988 182 E CA 1.134 57.566 56.400 0.052 0.000 0.811 182 E CB 0.187 29.905 29.700 0.031 0.000 0.746 182 E HN 0.439 nan 8.360 nan 0.000 0.466 183 D N -0.686 119.771 120.400 0.094 0.000 2.264 183 D HA -0.090 4.543 4.640 -0.012 0.000 0.208 183 D C -0.025 176.345 176.300 0.116 0.000 0.966 183 D CA 0.308 54.364 54.000 0.093 0.000 0.864 183 D CB -0.022 40.838 40.800 0.100 0.000 0.933 183 D HN 0.092 nan 8.370 nan 0.000 0.499 184 F N 1.386 121.334 119.950 -0.003 0.000 2.399 184 F HA 0.288 4.809 4.527 -0.009 0.000 0.342 184 F C -0.051 175.722 175.800 -0.045 0.000 1.106 184 F CA -0.742 57.246 58.000 -0.019 0.000 1.196 184 F CB 0.867 39.841 39.000 -0.044 0.000 1.163 184 F HN -0.263 nan 8.300 nan 0.000 0.547 185 V N 3.209 122.611 119.914 -0.854 0.000 2.971 185 V HA 0.344 4.456 4.120 -0.012 0.000 0.309 185 V C -0.599 174.965 176.094 -0.884 0.000 1.130 185 V CA -1.002 60.960 62.300 -0.563 0.000 0.964 185 V CB 1.261 32.920 31.823 -0.274 0.000 1.029 185 V HN 0.883 nan 8.190 nan 0.000 0.427 186 H N 6.627 125.379 119.070 -0.530 0.000 3.248 186 H HA 0.156 4.706 4.556 -0.011 0.000 0.258 186 H C -1.349 173.695 175.328 -0.472 0.000 0.923 186 H CA -0.531 55.206 56.048 -0.519 0.000 1.416 186 H CB 1.331 30.961 29.762 -0.221 0.000 1.523 186 H HN 0.689 nan 8.280 nan 0.000 0.528 187 P HA -0.036 nan 4.420 nan 0.000 0.228 187 P C 0.791 178.101 177.300 0.016 0.000 1.151 187 P CA 1.248 64.226 63.100 -0.203 0.000 0.770 187 P CB 0.319 31.798 31.700 -0.367 0.000 0.786 188 G N 0.673 109.577 108.800 0.173 0.000 2.136 188 G HA2 -0.190 3.763 3.960 -0.012 0.000 0.242 188 G HA3 -0.190 3.763 3.960 -0.012 0.000 0.242 188 G C 0.181 175.225 174.900 0.240 0.000 0.989 188 G CA 0.368 45.547 45.100 0.132 0.000 0.682 188 G HN 0.788 nan 8.290 nan 0.000 0.522 189 H N -4.085 115.129 119.070 0.239 0.000 2.902 189 H HA 0.607 5.156 4.556 -0.012 0.000 0.297 189 H C 0.626 176.101 175.328 0.245 0.000 1.406 189 H CA -0.357 55.798 56.048 0.179 0.000 1.134 189 H CB 1.252 31.067 29.762 0.088 0.000 1.833 189 H HN 0.652 nan 8.280 nan 0.000 0.527 190 G N -0.230 108.725 108.800 0.258 0.000 3.651 190 G HA2 0.027 3.980 3.960 -0.012 0.000 0.279 190 G HA3 0.027 3.980 3.960 -0.012 0.000 0.279 190 G C -0.358 174.652 174.900 0.183 0.000 1.024 190 G CA -0.089 45.106 45.100 0.159 0.000 0.813 190 G HN 0.548 nan 8.290 nan 0.000 0.518 191 D N 1.032 121.646 120.400 0.356 0.000 2.325 191 D HA 0.189 4.822 4.640 -0.012 0.000 0.251 191 D C 1.170 177.535 176.300 0.107 0.000 1.196 191 D CA -0.218 53.928 54.000 0.244 0.000 0.866 191 D CB 1.292 42.202 40.800 0.182 0.000 1.101 191 D HN 0.056 nan 8.370 nan 0.000 0.476 192 L N 2.624 123.838 121.223 -0.016 0.000 2.607 192 L HA 0.012 4.345 4.340 -0.012 0.000 0.228 192 L C 2.184 178.964 176.870 -0.152 0.000 1.123 192 L CA -0.141 54.510 54.840 -0.316 0.000 0.890 192 L CB 0.016 41.838 42.059 -0.395 0.000 1.103 192 L HN 0.257 nan 8.230 nan 0.000 0.468 193 S N 0.975 116.688 115.700 0.020 0.000 2.423 193 S HA -0.205 4.258 4.470 -0.012 0.000 0.238 193 S C 2.141 176.794 174.600 0.088 0.000 1.028 193 S CA 1.522 59.765 58.200 0.072 0.000 1.000 193 S CB -0.373 62.876 63.200 0.081 0.000 0.797 193 S HN 0.680 nan 8.310 nan 0.000 0.487 194 G N 0.894 109.740 108.800 0.076 0.000 2.491 194 G HA2 -0.224 3.729 3.960 -0.012 0.000 0.218 194 G HA3 -0.224 3.729 3.960 -0.012 0.000 0.218 194 G C 1.045 176.115 174.900 0.283 0.000 1.180 194 G CA 1.094 46.295 45.100 0.168 0.000 0.774 194 G HN 0.509 nan 8.290 nan 0.000 0.562 195 W N 1.177 122.545 121.300 0.113 0.000 2.355 195 W HA 0.147 4.799 4.660 -0.014 0.000 0.309 195 W C 3.006 179.556 176.519 0.051 0.000 1.206 195 W CA 0.541 57.916 57.345 0.050 0.000 1.284 195 W CB -1.483 28.077 29.460 0.167 0.000 1.145 195 W HN 0.349 nan 8.180 nan 0.000 0.502 196 A N 1.009 124.019 122.820 0.317 0.000 1.884 196 A HA -0.291 4.022 4.320 -0.012 0.000 0.219 196 A C 2.034 179.725 177.584 0.177 0.000 1.197 196 A CA 2.693 54.862 52.037 0.219 0.000 0.637 196 A CB -0.983 18.114 19.000 0.162 0.000 0.827 196 A HN 0.363 nan 8.150 nan 0.000 0.450 197 K N -0.618 119.872 120.400 0.151 0.000 2.280 197 K HA -0.138 4.175 4.320 -0.012 0.000 0.202 197 K C 2.115 178.777 176.600 0.104 0.000 1.047 197 K CA 1.347 57.707 56.287 0.122 0.000 0.942 197 K CB -0.144 32.417 32.500 0.102 0.000 0.739 197 K HN 0.645 nan 8.250 nan 0.000 0.457 198 Q N -0.698 119.161 119.800 0.099 0.000 2.311 198 Q HA -0.011 4.322 4.340 -0.012 0.000 0.203 198 Q C 0.767 176.785 176.000 0.031 0.000 0.954 198 Q CA 0.928 56.755 55.803 0.039 0.000 0.885 198 Q CB 0.606 29.331 28.738 -0.021 0.000 0.963 198 Q HN 0.525 nan 8.270 nan 0.000 0.471 199 G N 0.182 109.028 108.800 0.076 0.000 2.157 199 G HA2 -0.132 3.821 3.960 -0.012 0.000 0.114 199 G HA3 -0.132 3.821 3.960 -0.012 0.000 0.114 199 G C -0.412 174.536 174.900 0.080 0.000 1.041 199 G CA -0.492 44.656 45.100 0.080 0.000 0.714 199 G HN 0.097 nan 8.290 nan 0.000 0.492 200 V N 1.525 121.513 119.914 0.124 0.000 2.328 200 V HA 0.592 4.705 4.120 -0.012 0.000 0.278 200 V C 0.401 176.606 176.094 0.185 0.000 1.021 200 V CA -0.964 61.423 62.300 0.145 0.000 0.838 200 V CB 1.515 33.483 31.823 0.241 0.000 0.999 200 V HN 0.423 nan 8.190 nan 0.000 0.447 201 L N 7.190 128.502 121.223 0.148 0.000 2.342 201 L HA 0.351 4.684 4.340 -0.012 0.000 0.285 201 L C 0.116 177.040 176.870 0.090 0.000 1.095 201 L CA 0.322 55.264 54.840 0.171 0.000 0.843 201 L CB 0.177 42.360 42.059 0.207 0.000 1.201 201 L HN 0.573 nan 8.230 nan 0.000 0.445 202 L N 6.361 127.645 121.223 0.101 0.000 2.480 202 L HA 0.172 4.504 4.340 -0.012 0.000 0.243 202 L C 0.168 176.965 176.870 -0.122 0.000 1.315 202 L CA -0.417 54.456 54.840 0.055 0.000 1.231 202 L CB -0.130 41.999 42.059 0.116 0.000 1.444 202 L HN 0.547 nan 8.230 nan 0.000 0.409 203 L N 1.243 122.338 121.223 -0.212 0.000 2.479 203 L HA 0.415 4.748 4.340 -0.012 0.000 0.248 203 L C -0.028 176.624 176.870 -0.365 0.000 1.205 203 L CA 0.322 54.891 54.840 -0.451 0.000 0.817 203 L CB 0.754 42.565 42.059 -0.413 0.000 1.162 203 L HN 0.305 nan 8.230 nan 0.000 0.486 204 N N -0.624 117.820 118.700 -0.425 0.000 2.331 204 N HA 0.501 5.234 4.740 -0.012 0.000 0.280 204 N C 0.097 175.468 175.510 -0.230 0.000 1.155 204 N CA 0.140 53.002 53.050 -0.314 0.000 0.822 204 N CB 2.025 40.279 38.487 -0.388 0.000 1.619 204 N HN 0.680 nan 8.380 nan 0.000 0.476 205 A N 1.104 123.869 122.820 -0.091 0.000 1.858 205 A HA 0.014 4.327 4.320 -0.012 0.000 0.216 205 A C 0.527 178.160 177.584 0.082 0.000 1.190 205 A CA 1.395 53.443 52.037 0.018 0.000 0.617 205 A CB -0.188 18.889 19.000 0.129 0.000 0.827 205 A HN 0.368 nan 8.150 nan 0.000 0.443 206 V N 0.872 120.808 119.914 0.037 0.000 2.370 206 V HA 0.251 4.364 4.120 -0.012 0.000 0.283 206 V C 0.715 176.546 176.094 -0.439 0.000 1.023 206 V CA -0.291 62.012 62.300 0.004 0.000 0.857 206 V CB 1.455 33.368 31.823 0.149 0.000 0.985 206 V HN 0.487 nan 8.190 nan 0.000 0.443 207 L N 4.298 124.852 121.223 -1.115 0.000 2.599 207 L HA 0.151 4.484 4.340 -0.012 0.000 0.230 207 L C 0.778 177.048 176.870 -1.000 0.000 1.141 207 L CA 0.476 54.565 54.840 -1.252 0.000 0.877 207 L CB -0.383 40.798 42.059 -1.465 0.000 1.009 207 L HN 0.817 nan 8.230 nan 0.000 0.447 208 T N -3.215 110.910 114.554 -0.714 0.000 2.900 208 T HA 0.656 4.999 4.350 -0.012 0.000 0.303 208 T C -0.857 173.757 174.700 -0.144 0.000 1.142 208 T CA -0.738 61.247 62.100 -0.191 0.000 1.007 208 T CB 2.760 71.747 68.868 0.199 0.000 1.156 208 T HN -0.217 nan 8.240 nan 0.000 0.490 209 V N 0.788 120.542 119.914 -0.268 0.000 2.932 209 V HA 0.648 4.761 4.120 -0.012 0.000 0.307 209 V C -0.485 175.335 176.094 -0.456 0.000 1.147 209 V CA -1.089 60.977 62.300 -0.389 0.000 0.951 209 V CB 2.138 33.893 31.823 -0.113 0.000 1.031 209 V HN 1.114 nan 8.190 nan 0.000 0.426 210 R N 3.984 124.157 120.500 -0.544 0.000 2.594 210 R HA 0.639 4.972 4.340 -0.012 0.000 0.272 210 R C 0.288 176.443 176.300 -0.242 0.000 1.074 210 R CA 0.366 56.237 56.100 -0.381 0.000 1.105 210 R CB 1.127 31.230 30.300 -0.328 0.000 1.008 210 R HN 1.071 nan 8.270 nan 0.000 0.472 211 A N 3.333 125.969 122.820 -0.307 0.000 2.546 211 A HA 0.027 4.340 4.320 -0.012 0.000 0.243 211 A C 0.090 177.647 177.584 -0.044 0.000 1.063 211 A CA 0.273 52.167 52.037 -0.237 0.000 0.757 211 A CB -0.123 18.695 19.000 -0.303 0.000 0.991 211 A HN 1.090 nan 8.150 nan 0.000 0.503 212 H N -0.464 118.754 119.070 0.247 0.000 2.971 212 H HA -0.173 4.375 4.556 -0.012 0.000 0.281 212 H C 0.233 175.556 175.328 -0.009 0.000 1.131 212 H CA 1.784 57.962 56.048 0.218 0.000 1.166 212 H CB -1.297 28.540 29.762 0.126 0.000 1.311 212 H HN 0.852 nan 8.280 nan 0.000 0.349 213 Q N -0.157 119.621 119.800 -0.035 0.000 2.490 213 Q HA 0.606 4.939 4.340 -0.012 0.000 0.255 213 Q C -0.498 175.345 176.000 -0.262 0.000 0.997 213 Q CA -0.059 55.645 55.803 -0.164 0.000 0.709 213 Q CB 1.124 29.785 28.738 -0.129 0.000 1.255 213 Q HN 0.402 nan 8.270 nan 0.000 0.486 214 A N 3.260 125.806 122.820 -0.456 0.000 2.462 214 A HA 0.186 4.499 4.320 -0.012 0.000 0.243 214 A C 0.582 178.053 177.584 -0.190 0.000 1.076 214 A CA 0.349 52.164 52.037 -0.369 0.000 0.773 214 A CB 0.141 18.879 19.000 -0.436 0.000 1.010 214 A HN 1.059 nan 8.150 nan 0.000 0.493 215 N N 0.227 118.845 118.700 -0.137 0.000 2.909 215 N HA -0.250 4.483 4.740 -0.012 0.000 0.242 215 N C 1.284 176.779 175.510 -0.026 0.000 0.975 215 N CA 1.375 54.363 53.050 -0.103 0.000 0.921 215 N CB -1.653 36.753 38.487 -0.134 0.000 1.112 215 N HN 0.957 nan 8.380 nan 0.000 0.581 216 S N -0.350 115.340 115.700 -0.016 0.000 2.383 216 S HA -0.141 4.322 4.470 -0.012 0.000 0.229 216 S C 0.996 175.813 174.600 0.361 0.000 1.030 216 S CA 0.974 59.233 58.200 0.097 0.000 1.002 216 S CB -0.399 62.810 63.200 0.015 0.000 0.829 216 S HN 0.602 nan 8.310 nan 0.000 0.467 217 H N 1.021 120.186 119.070 0.159 0.000 2.503 217 H HA 0.368 4.916 4.556 -0.013 0.000 0.296 217 H C 0.074 175.565 175.328 0.272 0.000 1.097 217 H CA -0.544 55.693 56.048 0.315 0.000 1.055 217 H CB 0.242 30.275 29.762 0.452 0.000 1.580 217 H HN 0.354 nan 8.280 nan 0.000 0.546 218 K N 1.421 121.967 120.400 0.244 0.000 2.249 218 K HA 0.022 4.335 4.320 -0.012 0.000 0.280 218 K C -0.001 176.686 176.600 0.145 0.000 1.033 218 K CA -0.163 56.226 56.287 0.170 0.000 0.946 218 K CB 0.590 33.092 32.500 0.002 0.000 1.005 218 K HN 0.340 nan 8.250 nan 0.000 0.469 219 E N 1.593 121.913 120.200 0.201 0.000 2.637 219 E HA -0.244 4.099 4.350 -0.012 0.000 0.265 219 E C 0.065 176.681 176.600 0.026 0.000 1.073 219 E CA 0.320 56.799 56.400 0.132 0.000 0.778 219 E CB -0.568 29.192 29.700 0.100 0.000 1.362 219 E HN 0.544 nan 8.360 nan 0.000 0.413 220 R N -0.989 119.518 120.500 0.011 0.000 2.282 220 R HA 0.178 4.510 4.340 -0.012 0.000 0.195 220 R C 1.620 177.849 176.300 -0.119 0.000 0.909 220 R CA 1.142 57.134 56.100 -0.179 0.000 1.039 220 R CB 0.979 31.065 30.300 -0.358 0.000 1.015 220 R HN 0.314 nan 8.270 nan 0.000 0.513 221 G N -2.201 106.606 108.800 0.011 0.000 3.246 221 G HA2 -0.181 3.772 3.960 -0.012 0.000 0.218 221 G HA3 -0.181 3.772 3.960 -0.012 0.000 0.218 221 G C 0.768 175.831 174.900 0.271 0.000 0.978 221 G CA -0.234 44.944 45.100 0.130 0.000 0.825 221 G HN 0.244 nan 8.290 nan 0.000 0.546 222 W N 1.493 122.991 121.300 0.330 0.000 2.335 222 W HA 0.092 4.742 4.660 -0.017 0.000 0.311 222 W C 2.436 179.169 176.519 0.358 0.000 1.213 222 W CA 1.523 59.108 57.345 0.399 0.000 1.274 222 W CB -0.009 29.626 29.460 0.290 0.000 1.148 222 W HN 0.315 nan 8.180 nan 0.000 0.498 223 E N -0.043 120.439 120.200 0.469 0.000 2.097 223 E HA -0.313 4.030 4.350 -0.012 0.000 0.196 223 E C 1.948 178.660 176.600 0.187 0.000 1.000 223 E CA 1.802 58.356 56.400 0.256 0.000 0.804 223 E CB -0.568 29.221 29.700 0.149 0.000 0.740 223 E HN 0.367 nan 8.360 nan 0.000 0.454 224 Q N -0.918 118.987 119.800 0.175 0.000 2.172 224 Q HA -0.133 4.200 4.340 -0.012 0.000 0.200 224 Q C 1.809 177.925 176.000 0.193 0.000 0.964 224 Q CA 0.852 56.666 55.803 0.017 0.000 0.855 224 Q CB -0.041 28.503 28.738 -0.323 0.000 0.918 224 Q HN 0.332 nan 8.270 nan 0.000 0.444 225 F N 0.888 121.070 119.950 0.388 0.000 2.128 225 F HA -0.123 4.398 4.527 -0.010 0.000 0.295 225 F C 2.285 178.351 175.800 0.442 0.000 1.100 225 F CA 1.982 60.339 58.000 0.594 0.000 1.260 225 F CB -0.737 38.799 39.000 0.893 0.000 1.009 225 F HN 0.094 nan 8.300 nan 0.000 0.476 226 T N -2.604 112.054 114.554 0.174 0.000 2.915 226 T HA -0.128 4.214 4.350 -0.012 0.000 0.269 226 T C 1.647 176.324 174.700 -0.039 0.000 1.071 226 T CA 1.272 63.338 62.100 -0.057 0.000 1.132 226 T CB -0.560 68.326 68.868 0.030 0.000 0.878 226 T HN 0.180 nan 8.240 nan 0.000 0.479 227 D N 1.947 122.362 120.400 0.025 0.000 2.117 227 D HA 0.055 4.688 4.640 -0.012 0.000 0.198 227 D C 2.493 178.804 176.300 0.018 0.000 0.982 227 D CA 1.435 55.437 54.000 0.003 0.000 0.828 227 D CB -0.597 40.199 40.800 -0.007 0.000 0.967 227 D HN 0.528 nan 8.370 nan 0.000 0.464 228 A N 0.615 123.458 122.820 0.039 0.000 1.908 228 A HA -0.162 4.151 4.320 -0.012 0.000 0.218 228 A C 2.551 180.187 177.584 0.088 0.000 1.181 228 A CA 1.466 53.549 52.037 0.078 0.000 0.627 228 A CB -0.800 18.287 19.000 0.145 0.000 0.818 228 A HN 0.147 nan 8.150 nan 0.000 0.445 229 V N -0.226 119.683 119.914 -0.007 0.000 2.233 229 V HA -0.277 3.836 4.120 -0.012 0.000 0.247 229 V C 2.587 178.795 176.094 0.190 0.000 1.050 229 V CA 2.180 64.535 62.300 0.092 0.000 1.010 229 V CB -1.127 30.697 31.823 0.002 0.000 0.637 229 V HN 0.387 nan 8.190 nan 0.000 0.444 230 V N -0.384 119.600 119.914 0.117 0.000 2.252 230 V HA -0.310 3.803 4.120 -0.012 0.000 0.249 230 V C 2.640 178.817 176.094 0.138 0.000 1.056 230 V CA 2.421 64.807 62.300 0.143 0.000 1.022 230 V CB -1.062 30.785 31.823 0.040 0.000 0.641 230 V HN 0.586 nan 8.190 nan 0.000 0.445 231 S N -1.246 114.511 115.700 0.094 0.000 2.389 231 S HA -0.355 4.108 4.470 -0.012 0.000 0.229 231 S C 1.627 176.298 174.600 0.118 0.000 1.048 231 S CA 2.714 60.959 58.200 0.075 0.000 1.117 231 S CB -0.614 62.628 63.200 0.070 0.000 1.020 231 S HN 0.697 nan 8.310 nan 0.000 0.430 232 W N 1.682 122.985 121.300 0.005 0.000 2.315 232 W HA -0.156 4.495 4.660 -0.015 0.000 0.323 232 W C 2.121 178.627 176.519 -0.023 0.000 1.233 232 W CA 1.856 59.194 57.345 -0.012 0.000 1.267 232 W CB -0.691 28.765 29.460 -0.006 0.000 1.160 232 W HN 0.304 nan 8.180 nan 0.000 0.474 233 L N 0.775 122.332 121.223 0.556 0.000 2.081 233 L HA -0.320 4.012 4.340 -0.012 0.000 0.212 233 L C 2.306 179.204 176.870 0.047 0.000 1.080 233 L CA 2.108 57.176 54.840 0.380 0.000 0.754 233 L CB -1.115 41.149 42.059 0.343 0.000 0.893 233 L HN 0.273 nan 8.230 nan 0.000 0.433 234 N N -0.035 118.687 118.700 0.037 0.000 2.106 234 N HA -0.226 4.507 4.740 -0.012 0.000 0.188 234 N C 1.847 177.396 175.510 0.065 0.000 1.029 234 N CA 1.511 54.554 53.050 -0.012 0.000 0.848 234 N CB -0.031 38.448 38.487 -0.014 0.000 1.007 234 N HN 0.312 nan 8.380 nan 0.000 0.423 235 Q N -0.802 118.943 119.800 -0.093 0.000 2.167 235 Q HA 0.026 4.359 4.340 -0.012 0.000 0.202 235 Q C 0.356 176.190 176.000 -0.277 0.000 0.970 235 Q CA 1.221 56.924 55.803 -0.167 0.000 0.855 235 Q CB -0.093 28.507 28.738 -0.229 0.000 0.911 235 Q HN 0.608 nan 8.270 nan 0.000 0.438 236 N N -0.322 118.080 118.700 -0.496 0.000 2.328 236 N HA 0.170 4.903 4.740 -0.012 0.000 0.247 236 N C -1.018 174.298 175.510 -0.323 0.000 1.165 236 N CA -0.310 52.392 53.050 -0.580 0.000 0.873 236 N CB 1.057 38.806 38.487 -1.230 0.000 1.125 236 N HN -0.097 nan 8.380 nan 0.000 0.513 237 S N -0.285 115.369 115.700 -0.078 0.000 2.794 237 S HA 0.487 4.950 4.470 -0.012 0.000 0.299 237 S C -1.210 173.512 174.600 0.204 0.000 1.179 237 S CA -0.926 57.317 58.200 0.072 0.000 0.838 237 S CB 1.574 64.837 63.200 0.105 0.000 1.206 237 S HN 0.113 nan 8.310 nan 0.000 0.523 238 N N -0.071 118.746 118.700 0.195 0.000 2.264 238 N HA 0.418 5.151 4.740 -0.012 0.000 0.288 238 N C 0.118 175.726 175.510 0.162 0.000 1.094 238 N CA -0.121 52.988 53.050 0.098 0.000 0.817 238 N CB 1.893 40.394 38.487 0.024 0.000 1.604 238 N HN 1.017 nan 8.380 nan 0.000 0.473 239 G N 1.041 109.925 108.800 0.140 0.000 2.296 239 G HA2 -0.282 3.671 3.960 -0.012 0.000 0.282 239 G HA3 -0.282 3.671 3.960 -0.012 0.000 0.282 239 G C 0.101 175.166 174.900 0.275 0.000 1.014 239 G CA 0.281 45.526 45.100 0.241 0.000 0.812 239 G HN 0.497 nan 8.290 nan 0.000 0.508 240 L N 0.016 121.505 121.223 0.444 0.000 2.513 240 L HA 0.241 4.574 4.340 -0.012 0.000 0.272 240 L C 0.828 177.735 176.870 0.062 0.000 1.187 240 L CA -0.284 54.583 54.840 0.045 0.000 0.895 240 L CB 0.867 42.724 42.059 -0.337 0.000 1.147 240 L HN -0.041 nan 8.230 nan 0.000 0.483 241 V N 4.735 124.597 119.914 -0.086 0.000 2.383 241 V HA 0.317 4.430 4.120 -0.012 0.000 0.275 241 V C -0.109 175.909 176.094 -0.128 0.000 1.036 241 V CA -0.273 62.038 62.300 0.019 0.000 0.889 241 V CB 0.968 32.777 31.823 -0.023 0.000 0.985 241 V HN 0.337 nan 8.190 nan 0.000 0.459 242 F N 4.716 124.656 119.950 -0.018 0.000 2.480 242 F HA 0.637 5.166 4.527 0.004 0.000 0.329 242 F C 0.043 175.752 175.800 -0.151 0.000 1.091 242 F CA -0.811 57.143 58.000 -0.077 0.000 0.972 242 F CB 1.676 40.638 39.000 -0.064 0.000 1.150 242 F HN 0.173 nan 8.300 nan 0.000 0.467 243 L N 5.019 126.202 121.223 -0.068 0.000 2.345 243 L HA 0.436 4.769 4.340 -0.012 0.000 0.274 243 L C -1.007 175.691 176.870 -0.287 0.000 0.999 243 L CA -0.463 54.221 54.840 -0.259 0.000 0.849 243 L CB 1.283 43.023 42.059 -0.533 0.000 1.220 243 L HN 0.492 nan 8.230 nan 0.000 0.422 244 L N 3.161 124.380 121.223 -0.006 0.000 2.270 244 L HA 0.312 4.645 4.340 -0.012 0.000 0.286 244 L C -0.982 176.106 176.870 0.363 0.000 1.059 244 L CA -0.335 54.559 54.840 0.090 0.000 0.839 244 L CB 0.663 42.771 42.059 0.081 0.000 1.221 244 L HN 0.524 nan 8.230 nan 0.000 0.431 245 W N 3.684 125.053 121.300 0.115 0.000 2.283 245 W HA 0.626 5.273 4.660 -0.023 0.000 0.317 245 W C 0.713 177.320 176.519 0.147 0.000 1.042 245 W CA -0.861 56.541 57.345 0.094 0.000 1.348 245 W CB 0.913 30.360 29.460 -0.022 0.000 1.216 245 W HN 0.645 nan 8.180 nan 0.000 0.404 246 G N 1.343 110.342 108.800 0.332 0.000 2.650 246 G HA2 -0.134 3.819 3.960 -0.012 0.000 0.686 246 G HA3 -0.134 3.819 3.960 -0.012 0.000 0.686 246 G C 0.643 175.664 174.900 0.201 0.000 1.205 246 G CA -0.463 44.798 45.100 0.269 0.000 0.781 246 G HN 0.259 nan 8.290 nan 0.000 0.648 247 S N 0.154 115.949 115.700 0.158 0.000 2.359 247 S HA -0.208 4.255 4.470 -0.012 0.000 0.222 247 S C 1.914 176.611 174.600 0.161 0.000 1.038 247 S CA 2.274 60.557 58.200 0.138 0.000 1.051 247 S CB -0.444 62.828 63.200 0.120 0.000 0.944 247 S HN 0.729 nan 8.310 nan 0.000 0.433 248 Y N 2.121 122.443 120.300 0.037 0.000 2.241 248 Y HA -0.217 4.334 4.550 0.001 0.000 0.286 248 Y C 2.541 178.461 175.900 0.035 0.000 1.166 248 Y CA 0.667 58.783 58.100 0.027 0.000 1.203 248 Y CB -0.806 37.661 38.460 0.012 0.000 0.977 248 Y HN 0.261 nan 8.280 nan 0.000 0.529 249 A N -0.569 122.340 122.820 0.148 0.000 1.897 249 A HA -0.194 4.119 4.320 -0.012 0.000 0.215 249 A C 2.056 179.655 177.584 0.024 0.000 1.181 249 A CA 1.485 53.571 52.037 0.082 0.000 0.620 249 A CB -0.586 18.507 19.000 0.155 0.000 0.821 249 A HN 0.575 nan 8.150 nan 0.000 0.443 250 Q N -0.118 119.714 119.800 0.053 0.000 2.291 250 Q HA -0.137 4.196 4.340 -0.012 0.000 0.206 250 Q C 1.770 177.750 176.000 -0.034 0.000 0.976 250 Q CA 1.229 57.047 55.803 0.025 0.000 0.875 250 Q CB -0.188 28.585 28.738 0.059 0.000 0.927 250 Q HN 0.615 nan 8.270 nan 0.000 0.450 251 K N 0.705 121.062 120.400 -0.073 0.000 2.103 251 K HA -0.184 4.129 4.320 -0.012 0.000 0.207 251 K C 1.852 178.380 176.600 -0.120 0.000 1.048 251 K CA 1.092 57.308 56.287 -0.118 0.000 0.930 251 K CB 0.025 32.390 32.500 -0.225 0.000 0.716 251 K HN -0.051 nan 8.250 nan 0.000 0.444 252 K N 0.215 120.541 120.400 -0.123 0.000 2.147 252 K HA -0.082 4.231 4.320 -0.012 0.000 0.205 252 K C 1.948 178.461 176.600 -0.146 0.000 1.049 252 K CA 1.139 57.350 56.287 -0.126 0.000 0.936 252 K CB -0.693 31.738 32.500 -0.115 0.000 0.722 252 K HN 0.316 nan 8.250 nan 0.000 0.446 253 G N 0.300 109.020 108.800 -0.134 0.000 2.507 253 G HA2 -0.297 3.656 3.960 -0.012 0.000 0.221 253 G HA3 -0.297 3.656 3.960 -0.012 0.000 0.221 253 G C 1.205 176.025 174.900 -0.134 0.000 1.119 253 G CA 1.391 46.401 45.100 -0.151 0.000 0.751 253 G HN 0.448 nan 8.290 nan 0.000 0.574 254 S N -0.337 115.302 115.700 -0.102 0.000 2.803 254 S HA 0.514 4.977 4.470 -0.012 0.000 0.226 254 S C 1.390 175.938 174.600 -0.087 0.000 0.962 254 S CA 0.713 58.864 58.200 -0.082 0.000 0.968 254 S CB 0.323 63.484 63.200 -0.064 0.000 0.786 254 S HN 0.676 nan 8.310 nan 0.000 0.527 255 A N 0.593 123.345 122.820 -0.114 0.000 2.585 255 A HA 0.554 4.867 4.320 -0.012 0.000 0.266 255 A C 0.245 177.749 177.584 -0.132 0.000 1.178 255 A CA -0.461 51.513 52.037 -0.105 0.000 0.966 255 A CB 0.315 19.256 19.000 -0.098 0.000 1.170 255 A HN 0.528 nan 8.150 nan 0.000 0.558 256 I N 0.636 121.101 120.570 -0.175 0.000 2.377 256 I HA 0.246 4.409 4.170 -0.012 0.000 0.293 256 I C -0.824 175.245 176.117 -0.078 0.000 0.987 256 I CA -0.837 60.342 61.300 -0.203 0.000 1.185 256 I CB 1.727 39.461 38.000 -0.444 0.000 1.341 256 I HN 0.006 nan 8.210 nan 0.000 0.455 257 D N 5.036 125.452 120.400 0.026 0.000 2.359 257 D HA 0.072 4.705 4.640 -0.012 0.000 0.250 257 D C 1.117 177.416 176.300 -0.002 0.000 1.264 257 D CA -0.034 53.971 54.000 0.009 0.000 0.911 257 D CB 0.704 41.509 40.800 0.009 0.000 1.056 257 D HN 0.239 nan 8.370 nan 0.000 0.499 258 R N 2.688 123.164 120.500 -0.040 0.000 2.249 258 R HA -0.090 4.243 4.340 -0.012 0.000 0.230 258 R C 1.491 177.735 176.300 -0.093 0.000 1.121 258 R CA 1.131 57.199 56.100 -0.053 0.000 0.997 258 R CB 0.001 30.267 30.300 -0.057 0.000 0.867 258 R HN 0.469 nan 8.270 nan 0.000 0.465 259 K N -0.754 119.584 120.400 -0.103 0.000 2.005 259 K HA 0.067 4.380 4.320 -0.012 0.000 0.206 259 K C 1.974 178.461 176.600 -0.189 0.000 1.044 259 K CA 0.729 56.935 56.287 -0.135 0.000 0.942 259 K CB -0.061 32.375 32.500 -0.105 0.000 0.727 259 K HN -0.048 nan 8.250 nan 0.000 0.439 260 R N 0.355 120.714 120.500 -0.234 0.000 2.189 260 R HA 0.018 4.351 4.340 -0.012 0.000 0.218 260 R C 0.172 176.191 176.300 -0.470 0.000 1.074 260 R CA 0.775 56.648 56.100 -0.380 0.000 0.991 260 R CB 0.157 30.146 30.300 -0.519 0.000 0.883 260 R HN 0.342 nan 8.270 nan 0.000 0.457 261 H N -0.538 118.561 119.070 0.047 0.000 2.538 261 H HA 0.269 4.816 4.556 -0.014 0.000 0.353 261 H C -0.442 174.955 175.328 0.115 0.000 1.109 261 H CA -0.566 55.595 56.048 0.188 0.000 1.192 261 H CB 1.213 31.187 29.762 0.352 0.000 1.555 261 H HN 0.070 nan 8.280 nan 0.000 0.518 262 H N 2.033 121.249 119.070 0.242 0.000 2.668 262 H HA 0.233 4.782 4.556 -0.012 0.000 0.303 262 H C -0.190 175.245 175.328 0.177 0.000 1.074 262 H CA -0.362 55.772 56.048 0.143 0.000 1.406 262 H CB 1.287 31.102 29.762 0.089 0.000 1.442 262 H HN 0.154 nan 8.280 nan 0.000 0.482 263 V N 6.170 126.188 119.914 0.174 0.000 2.555 263 V HA 0.317 4.430 4.120 -0.012 0.000 0.302 263 V C 0.047 176.163 176.094 0.037 0.000 1.038 263 V CA -0.705 61.662 62.300 0.111 0.000 0.887 263 V CB 2.142 33.971 31.823 0.010 0.000 0.991 263 V HN 0.552 nan 8.190 nan 0.000 0.434 264 L N 4.561 125.766 121.223 -0.030 0.000 2.385 264 L HA 0.627 4.960 4.340 -0.012 0.000 0.273 264 L C -0.512 176.328 176.870 -0.050 0.000 0.990 264 L CA -0.428 54.325 54.840 -0.145 0.000 0.821 264 L CB 2.257 43.989 42.059 -0.546 0.000 1.279 264 L HN 0.629 nan 8.230 nan 0.000 0.412 265 Q N 0.937 120.804 119.800 0.112 0.000 2.378 265 Q HA 0.842 5.174 4.340 -0.012 0.000 0.276 265 Q C -0.754 175.473 176.000 0.378 0.000 1.083 265 Q CA -0.553 55.394 55.803 0.240 0.000 0.856 265 Q CB 2.792 31.615 28.738 0.142 0.000 1.383 265 Q HN 0.579 nan 8.270 nan 0.000 0.458 266 T N -1.162 113.595 114.554 0.338 0.000 2.726 266 T HA 0.520 4.862 4.350 -0.012 0.000 0.314 266 T C -1.791 172.990 174.700 0.134 0.000 1.836 266 T CA -0.168 62.049 62.100 0.195 0.000 0.999 266 T CB 0.422 69.339 68.868 0.083 0.000 1.800 266 T HN 0.713 nan 8.240 nan 0.000 0.507 267 A N 2.074 124.918 122.820 0.040 0.000 2.425 267 A HA 0.441 4.754 4.320 -0.012 0.000 0.242 267 A C 0.267 177.794 177.584 -0.095 0.000 1.077 267 A CA -0.067 51.978 52.037 0.013 0.000 0.781 267 A CB -0.125 18.868 19.000 -0.013 0.000 1.020 267 A HN 0.834 nan 8.150 nan 0.000 0.494 268 H N 3.779 122.778 119.070 -0.118 0.000 2.886 268 H HA 0.083 4.630 4.556 -0.016 0.000 0.329 268 H C -1.598 173.450 175.328 -0.466 0.000 1.044 268 H CA -1.171 54.773 56.048 -0.172 0.000 1.456 268 H CB 1.130 30.884 29.762 -0.014 0.000 1.464 268 H HN 0.373 nan 8.280 nan 0.000 0.573 269 P HA -0.135 nan 4.420 nan 0.000 0.234 269 P C 0.594 177.563 177.300 -0.551 0.000 1.162 269 P CA 0.391 62.679 63.100 -1.353 0.000 0.759 269 P CB 0.017 30.619 31.700 -1.830 0.000 0.813 270 S N 0.728 116.408 115.700 -0.034 0.000 2.568 270 S HA 0.104 4.567 4.470 -0.012 0.000 0.282 270 S C -1.239 173.338 174.600 -0.037 0.000 1.338 270 S CA -1.042 57.226 58.200 0.115 0.000 1.045 270 S CB 0.281 63.632 63.200 0.252 0.000 0.873 270 S HN -0.099 nan 8.310 nan 0.000 0.516 271 P HA -0.124 nan 4.420 nan 0.000 0.216 271 P C 1.140 178.457 177.300 0.028 0.000 1.157 271 P CA 1.480 64.576 63.100 -0.006 0.000 0.880 271 P CB 0.036 31.767 31.700 0.052 0.000 0.791 272 R N -0.563 119.962 120.500 0.041 0.000 2.303 272 R HA -0.048 4.285 4.340 -0.012 0.000 0.225 272 R C 1.272 177.595 176.300 0.037 0.000 1.114 272 R CA 1.679 57.806 56.100 0.045 0.000 1.007 272 R CB -0.495 29.821 30.300 0.026 0.000 0.861 272 R HN 0.354 nan 8.270 nan 0.000 0.471 273 S N -2.353 113.352 115.700 0.009 0.000 2.904 273 S HA 0.045 4.508 4.470 -0.012 0.000 0.260 273 S C 1.060 175.605 174.600 -0.092 0.000 1.000 273 S CA -0.327 57.870 58.200 -0.004 0.000 1.274 273 S CB 0.311 63.522 63.200 0.018 0.000 1.196 273 S HN 0.061 nan 8.310 nan 0.000 0.678 274 V N 1.218 120.991 119.914 -0.234 0.000 2.427 274 V HA -0.065 4.047 4.120 -0.012 0.000 0.248 274 V C 1.700 177.536 176.094 -0.430 0.000 1.051 274 V CA 1.650 63.650 62.300 -0.501 0.000 1.048 274 V CB -0.736 30.541 31.823 -0.910 0.000 0.666 274 V HN 0.631 nan 8.190 nan 0.000 0.456 275 Y N 0.616 120.841 120.300 -0.124 0.000 2.497 275 Y HA 0.065 4.607 4.550 -0.013 0.000 0.292 275 Y C 2.257 178.159 175.900 0.004 0.000 1.137 275 Y CA 0.838 58.937 58.100 -0.002 0.000 1.285 275 Y CB -0.254 38.234 38.460 0.046 0.000 0.991 275 Y HN 0.181 nan 8.280 nan 0.000 0.556 276 R N 0.049 120.608 120.500 0.099 0.000 2.823 276 R HA 0.181 4.514 4.340 -0.012 0.000 0.250 276 R C 1.004 177.326 176.300 0.037 0.000 1.332 276 R CA 0.679 56.820 56.100 0.069 0.000 1.259 276 R CB -0.478 29.854 30.300 0.054 0.000 1.225 276 R HN 0.527 nan 8.270 nan 0.000 0.545 277 G N 0.034 108.850 108.800 0.028 0.000 2.699 277 G HA2 -0.311 3.642 3.960 -0.012 0.000 0.198 277 G HA3 -0.311 3.642 3.960 -0.012 0.000 0.198 277 G C 0.551 175.405 174.900 -0.076 0.000 1.033 277 G CA -0.211 44.884 45.100 -0.008 0.000 0.728 277 G HN 0.324 nan 8.290 nan 0.000 0.484 278 F N 2.064 121.829 119.950 -0.309 0.000 2.043 278 F HA 0.247 4.765 4.527 -0.015 0.000 0.297 278 F C 1.103 176.702 175.800 -0.336 0.000 1.121 278 F CA 0.850 58.552 58.000 -0.497 0.000 1.199 278 F CB -0.338 38.250 39.000 -0.686 0.000 0.968 278 F HN 0.034 nan 8.300 nan 0.000 0.478 279 F N 1.523 121.293 119.950 -0.299 0.000 2.518 279 F HA 0.350 4.872 4.527 -0.008 0.000 0.375 279 F C 1.369 177.003 175.800 -0.278 0.000 1.097 279 F CA 0.229 58.027 58.000 -0.337 0.000 1.108 279 F CB -0.134 38.745 39.000 -0.202 0.000 1.078 279 F HN 0.331 nan 8.300 nan 0.000 0.564 280 G N 1.365 110.080 108.800 -0.142 0.000 2.192 280 G HA2 -0.305 3.648 3.960 -0.012 0.000 0.193 280 G HA3 -0.305 3.648 3.960 -0.012 0.000 0.193 280 G C 1.243 176.015 174.900 -0.213 0.000 0.999 280 G CA -0.017 44.997 45.100 -0.143 0.000 0.659 280 G HN 0.889 nan 8.290 nan 0.000 0.503 281 C N -0.154 118.917 119.300 -0.381 0.000 2.435 281 C HA 0.396 4.849 4.460 -0.012 0.000 0.279 281 C C 1.877 176.654 174.990 -0.355 0.000 1.321 281 C CA 1.284 60.024 59.018 -0.464 0.000 1.752 281 C CB -0.870 26.307 27.740 -0.940 0.000 1.959 281 C HN 0.771 nan 8.230 nan 0.000 0.500 282 R N -0.275 120.012 120.500 -0.356 0.000 3.641 282 R HA -0.189 4.144 4.340 -0.012 0.000 0.286 282 R C 0.666 176.878 176.300 -0.147 0.000 1.153 282 R CA 0.732 56.720 56.100 -0.187 0.000 0.775 282 R CB -2.172 28.072 30.300 -0.093 0.000 1.215 282 R HN 0.717 nan 8.270 nan 0.000 0.474 283 H N -0.249 118.565 119.070 -0.428 0.000 2.319 283 H HA -0.152 4.395 4.556 -0.015 0.000 0.297 283 H C 1.759 176.793 175.328 -0.490 0.000 1.097 283 H CA 2.207 57.987 56.048 -0.446 0.000 1.285 283 H CB -0.426 29.056 29.762 -0.465 0.000 1.368 283 H HN 0.306 nan 8.280 nan 0.000 0.495 284 F N 1.014 120.794 119.950 -0.283 0.000 2.091 284 F HA -0.261 4.262 4.527 -0.007 0.000 0.299 284 F C 2.901 178.560 175.800 -0.234 0.000 1.103 284 F CA 1.454 59.060 58.000 -0.657 0.000 1.228 284 F CB -1.055 37.172 39.000 -1.289 0.000 0.984 284 F HN 0.194 nan 8.300 nan 0.000 0.477 285 S N 0.283 115.998 115.700 0.025 0.000 2.355 285 S HA -0.171 4.292 4.470 -0.012 0.000 0.222 285 S C 1.854 176.492 174.600 0.063 0.000 1.031 285 S CA 1.001 59.242 58.200 0.068 0.000 0.993 285 S CB -0.690 62.528 63.200 0.030 0.000 0.859 285 S HN 0.377 nan 8.310 nan 0.000 0.453 286 K N 0.830 121.246 120.400 0.027 0.000 2.152 286 K HA -0.071 4.242 4.320 -0.012 0.000 0.206 286 K C 2.278 178.893 176.600 0.024 0.000 1.048 286 K CA 1.683 57.986 56.287 0.026 0.000 0.933 286 K CB -0.570 31.949 32.500 0.032 0.000 0.721 286 K HN 0.449 nan 8.250 nan 0.000 0.447 287 T N 1.146 115.728 114.554 0.045 0.000 2.668 287 T HA -0.085 4.258 4.350 -0.012 0.000 0.262 287 T C 1.516 176.271 174.700 0.092 0.000 1.045 287 T CA 1.403 63.548 62.100 0.076 0.000 1.152 287 T CB -0.300 68.678 68.868 0.182 0.000 0.864 287 T HN 0.193 nan 8.240 nan 0.000 0.419 288 N N 1.123 119.930 118.700 0.180 0.000 2.137 288 N HA -0.092 4.641 4.740 -0.012 0.000 0.190 288 N C 1.858 177.398 175.510 0.050 0.000 1.017 288 N CA 1.063 54.189 53.050 0.127 0.000 0.859 288 N CB -0.245 38.348 38.487 0.177 0.000 1.002 288 N HN 0.548 nan 8.380 nan 0.000 0.428 289 E N 0.412 120.638 120.200 0.043 0.000 2.012 289 E HA -0.160 4.183 4.350 -0.012 0.000 0.197 289 E C 2.034 178.618 176.600 -0.026 0.000 1.007 289 E CA 1.015 57.424 56.400 0.015 0.000 0.816 289 E CB -0.346 29.366 29.700 0.020 0.000 0.762 289 E HN 0.292 nan 8.360 nan 0.000 0.451 290 L N 0.874 122.055 121.223 -0.070 0.000 2.043 290 L HA -0.243 4.090 4.340 -0.012 0.000 0.212 290 L C 2.641 179.379 176.870 -0.220 0.000 1.075 290 L CA 0.986 55.699 54.840 -0.213 0.000 0.752 290 L CB -0.481 41.349 42.059 -0.382 0.000 0.891 290 L HN 0.198 nan 8.230 nan 0.000 0.432 291 L N -0.775 120.369 121.223 -0.132 0.000 2.056 291 L HA -0.241 4.092 4.340 -0.012 0.000 0.207 291 L C 2.716 179.556 176.870 -0.051 0.000 1.078 291 L CA 1.235 56.022 54.840 -0.089 0.000 0.749 291 L CB -0.323 41.707 42.059 -0.048 0.000 0.901 291 L HN 0.314 nan 8.230 nan 0.000 0.433 292 Q N 0.567 120.349 119.800 -0.030 0.000 2.084 292 Q HA -0.261 4.072 4.340 -0.012 0.000 0.202 292 Q C 2.157 178.149 176.000 -0.013 0.000 0.978 292 Q CA 1.869 57.664 55.803 -0.013 0.000 0.844 292 Q CB -0.077 28.662 28.738 0.001 0.000 0.898 292 Q HN 0.246 nan 8.270 nan 0.000 0.426 293 K N -0.299 120.090 120.400 -0.019 0.000 2.044 293 K HA -0.140 4.173 4.320 -0.012 0.000 0.210 293 K C 1.382 177.981 176.600 -0.001 0.000 1.049 293 K CA 1.715 57.999 56.287 -0.005 0.000 0.927 293 K CB -0.282 32.218 32.500 -0.001 0.000 0.713 293 K HN 0.323 nan 8.250 nan 0.000 0.443 294 S N -0.162 115.527 115.700 -0.018 0.000 2.786 294 S HA 0.174 4.636 4.470 -0.012 0.000 0.223 294 S C 0.705 175.305 174.600 -0.000 0.000 0.956 294 S CA 0.088 58.289 58.200 0.001 0.000 0.961 294 S CB -0.089 63.110 63.200 -0.002 0.000 0.784 294 S HN 0.553 nan 8.310 nan 0.000 0.519 295 G N 1.119 109.917 108.800 -0.003 0.000 2.367 295 G HA2 -0.240 3.713 3.960 -0.012 0.000 0.295 295 G HA3 -0.240 3.713 3.960 -0.012 0.000 0.295 295 G C -0.388 174.510 174.900 -0.004 0.000 1.019 295 G CA 0.034 45.133 45.100 -0.001 0.000 1.224 295 G HN 0.589 nan 8.290 nan 0.000 0.510 296 K N -0.742 119.653 120.400 -0.010 0.000 2.527 296 K HA 0.440 4.753 4.320 -0.012 0.000 0.260 296 K C -0.101 176.490 176.600 -0.016 0.000 0.937 296 K CA -1.243 55.037 56.287 -0.012 0.000 0.826 296 K CB 1.695 34.185 32.500 -0.016 0.000 1.359 296 K HN 0.078 nan 8.250 nan 0.000 0.434 297 K N 3.294 123.684 120.400 -0.017 0.000 2.448 297 K HA 0.105 4.418 4.320 -0.012 0.000 0.278 297 K C -2.135 174.443 176.600 -0.037 0.000 1.009 297 K CA -0.992 55.282 56.287 -0.022 0.000 0.995 297 K CB 0.357 32.844 32.500 -0.021 0.000 0.917 297 K HN 0.250 nan 8.250 nan 0.000 0.481 298 P HA 0.186 nan 4.420 nan 0.000 0.297 298 P C -0.507 176.715 177.300 -0.130 0.000 1.303 298 P CA -0.403 62.669 63.100 -0.046 0.000 0.753 298 P CB 0.621 32.320 31.700 -0.002 0.000 1.281 299 I N 0.169 120.594 120.570 -0.242 0.000 2.498 299 I HA 0.212 4.375 4.170 -0.012 0.000 0.301 299 I C 0.437 176.246 176.117 -0.514 0.000 0.984 299 I CA -0.347 60.615 61.300 -0.563 0.000 1.204 299 I CB 0.517 37.729 38.000 -1.314 0.000 1.362 299 I HN 0.305 nan 8.210 nan 0.000 0.471 300 D N 4.403 124.569 120.400 -0.390 0.000 2.557 300 D HA 0.157 4.790 4.640 -0.012 0.000 0.236 300 D C 0.780 177.028 176.300 -0.087 0.000 1.154 300 D CA -0.454 53.461 54.000 -0.141 0.000 0.985 300 D CB 0.085 40.865 40.800 -0.033 0.000 1.010 300 D HN 0.358 nan 8.370 nan 0.000 0.516 301 W N 2.128 123.444 121.300 0.027 0.000 2.401 301 W HA -0.172 4.480 4.660 -0.012 0.000 0.264 301 W C 2.052 178.819 176.519 0.413 0.000 1.209 301 W CA 0.693 58.037 57.345 -0.003 0.000 1.170 301 W CB -0.043 29.259 29.460 -0.262 0.000 1.134 301 W HN 0.414 nan 8.180 nan 0.000 0.587 302 K N 0.480 121.186 120.400 0.510 0.000 2.356 302 K HA 0.015 4.328 4.320 -0.012 0.000 0.195 302 K C 0.820 177.576 176.600 0.261 0.000 1.037 302 K CA 0.304 56.818 56.287 0.378 0.000 1.014 302 K CB -0.291 32.303 32.500 0.157 0.000 0.815 302 K HN 0.060 nan 8.250 nan 0.000 0.507 303 E N 3.219 123.573 120.200 0.257 0.000 1.775 303 E HA 0.105 4.448 4.350 -0.012 0.000 0.266 303 E C -0.500 176.265 176.600 0.274 0.000 1.191 303 E CA -0.333 56.186 56.400 0.198 0.000 1.048 303 E CB -0.151 29.627 29.700 0.130 0.000 1.081 303 E HN 0.419 nan 8.360 nan 0.000 0.434 304 L N 0.000 121.383 121.223 0.266 0.000 2.949 304 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 304 L CA 0.000 54.993 54.840 0.256 0.000 0.813 304 L CB 0.000 42.198 42.059 0.231 0.000 0.961 304 L HN 0.000 nan 8.230 nan 0.000 0.502