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 1u40_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.360 176.300 0.099 0.000 1.140 1 M CA 0.000 55.360 55.300 0.099 0.000 0.988 1 M CB 0.000 32.644 32.600 0.073 0.000 1.302 2 R N 1.956 122.522 120.500 0.111 0.000 2.740 2 R HA 0.785 5.131 4.340 0.009 0.000 0.282 2 R C -1.255 175.073 176.300 0.047 0.000 0.969 2 R CA -0.860 55.286 56.100 0.077 0.000 0.918 2 R CB 3.073 33.420 30.300 0.079 0.000 1.175 2 R HN 0.684 nan 8.270 nan 0.000 0.464 3 I N 0.579 121.170 120.570 0.036 0.000 2.525 3 I HA 0.674 4.849 4.170 0.009 0.000 0.301 3 I C -0.509 175.628 176.117 0.034 0.000 0.992 3 I CA -0.326 60.996 61.300 0.037 0.000 1.162 3 I CB 1.831 39.856 38.000 0.041 0.000 1.332 3 I HN 0.750 nan 8.210 nan 0.000 0.458 4 G N 4.728 113.556 108.800 0.045 0.000 2.619 4 G HA2 0.403 4.368 3.960 0.009 0.000 0.296 4 G HA3 0.403 4.368 3.960 0.009 0.000 0.296 4 G C -2.083 172.883 174.900 0.111 0.000 1.334 4 G CA -0.323 44.810 45.100 0.056 0.000 0.934 4 G HN 0.725 nan 8.290 nan 0.000 0.476 5 H N -0.308 118.776 119.070 0.022 0.000 2.771 5 H HA 0.683 5.245 4.556 0.009 0.000 0.361 5 H C -0.716 174.648 175.328 0.060 0.000 1.108 5 H CA -0.257 55.816 56.048 0.041 0.000 1.201 5 H CB 2.000 31.785 29.762 0.039 0.000 1.681 5 H HN 0.880 nan 8.280 nan 0.000 0.534 6 G N 2.706 111.167 108.800 -0.565 0.000 2.605 6 G HA2 0.525 4.491 3.960 0.009 0.000 0.296 6 G HA3 0.525 4.491 3.960 0.009 0.000 0.296 6 G C -2.180 172.519 174.900 -0.335 0.000 1.304 6 G CA -0.679 44.242 45.100 -0.298 0.000 0.941 6 G HN 0.430 nan 8.290 nan 0.000 0.475 7 F N 0.518 120.355 119.950 -0.187 0.000 2.650 7 F HA 0.627 5.158 4.527 0.008 0.000 0.310 7 F C -1.952 173.844 175.800 -0.007 0.000 1.112 7 F CA -0.685 57.270 58.000 -0.074 0.000 0.986 7 F CB 2.638 41.663 39.000 0.042 0.000 1.285 7 F HN 0.588 nan 8.300 nan 0.000 0.440 8 D N 3.012 122.928 120.400 -0.805 0.000 2.623 8 D HA 0.737 5.383 4.640 0.009 0.000 0.241 8 D C -1.907 174.043 176.300 -0.584 0.000 1.241 8 D CA -0.164 53.562 54.000 -0.457 0.000 0.788 8 D CB 2.834 43.565 40.800 -0.114 0.000 1.413 8 D HN 0.428 nan 8.370 nan 0.000 0.429 9 V N 2.295 121.982 119.914 -0.379 0.000 2.932 9 V HA 0.514 4.639 4.120 0.009 0.000 0.307 9 V C -1.163 174.641 176.094 -0.485 0.000 1.147 9 V CA -0.691 61.442 62.300 -0.279 0.000 0.951 9 V CB 2.404 34.163 31.823 -0.106 0.000 1.031 9 V HN 0.626 nan 8.190 nan 0.000 0.426 10 H N 1.627 120.622 119.070 -0.126 0.000 2.865 10 H HA 0.703 5.264 4.556 0.009 0.000 0.362 10 H C -0.149 175.056 175.328 -0.205 0.000 1.114 10 H CA -0.208 55.757 56.048 -0.139 0.000 1.208 10 H CB 2.340 32.019 29.762 -0.138 0.000 1.727 10 H HN 0.866 nan 8.280 nan 0.000 0.534 11 A N 2.981 125.775 122.820 -0.043 0.000 2.316 11 A HA 0.439 4.765 4.320 0.009 0.000 0.284 11 A C -0.475 177.085 177.584 -0.040 0.000 1.115 11 A CA -0.339 51.654 52.037 -0.074 0.000 0.812 11 A CB 0.068 19.056 19.000 -0.020 0.000 1.064 11 A HN 0.400 nan 8.150 nan 0.000 0.489 12 F N 0.717 120.738 119.950 0.119 0.000 2.450 12 F HA 0.498 5.030 4.527 0.007 0.000 0.339 12 F C 1.220 177.075 175.800 0.092 0.000 1.146 12 F CA 0.847 58.922 58.000 0.126 0.000 1.267 12 F CB 1.136 40.238 39.000 0.170 0.000 1.178 12 F HN 0.773 nan 8.300 nan 0.000 0.585 13 G N 0.298 109.289 108.800 0.318 0.000 2.503 13 G HA2 0.559 4.525 3.960 0.009 0.000 0.305 13 G HA3 0.559 4.525 3.960 0.009 0.000 0.305 13 G C -0.610 174.369 174.900 0.131 0.000 1.575 13 G CA 0.152 45.357 45.100 0.175 0.000 0.890 13 G HN 1.234 nan 8.290 nan 0.000 0.612 14 G N 0.758 109.607 108.800 0.081 0.000 2.642 14 G HA2 0.113 4.079 3.960 0.009 0.000 0.231 14 G HA3 0.113 4.079 3.960 0.009 0.000 0.231 14 G C -0.305 174.615 174.900 0.032 0.000 1.338 14 G CA -0.009 45.122 45.100 0.051 0.000 0.883 14 G HN 0.908 nan 8.290 nan 0.000 0.570 15 E N 0.556 120.769 120.200 0.020 0.000 2.283 15 E HA 0.547 4.902 4.350 0.009 0.000 0.271 15 E C 1.137 177.750 176.600 0.021 0.000 1.031 15 E CA 0.229 56.629 56.400 -0.001 0.000 0.868 15 E CB 0.942 30.638 29.700 -0.007 0.000 1.094 15 E HN 0.996 nan 8.360 nan 0.000 0.401 16 G N 1.928 110.731 108.800 0.005 0.000 2.631 16 G HA2 0.262 4.228 3.960 0.009 0.000 0.271 16 G HA3 0.262 4.228 3.960 0.009 0.000 0.271 16 G C -1.986 172.936 174.900 0.037 0.000 1.302 16 G CA -0.488 44.642 45.100 0.049 0.000 1.002 16 G HN 0.345 nan 8.290 nan 0.000 0.519 17 P HA 0.442 nan 4.420 nan 0.000 0.284 17 P C -0.265 177.080 177.300 0.074 0.000 1.292 17 P CA -0.487 62.651 63.100 0.064 0.000 0.800 17 P CB 1.323 33.041 31.700 0.029 0.000 1.188 18 I N -2.607 118.005 120.570 0.071 0.000 2.750 18 I HA 0.558 4.734 4.170 0.009 0.000 0.308 18 I C -0.516 175.590 176.117 -0.018 0.000 1.016 18 I CA -1.330 60.000 61.300 0.050 0.000 1.098 18 I CB 1.657 39.712 38.000 0.092 0.000 1.279 18 I HN -0.005 nan 8.210 nan 0.000 0.454 19 I N 5.648 126.191 120.570 -0.044 0.000 2.382 19 I HA 0.465 4.640 4.170 0.009 0.000 0.286 19 I C -0.586 175.481 176.117 -0.083 0.000 1.002 19 I CA -0.457 60.807 61.300 -0.060 0.000 1.135 19 I CB 1.254 39.214 38.000 -0.067 0.000 1.288 19 I HN 0.450 nan 8.210 nan 0.000 0.448 20 I N 4.327 124.856 120.570 -0.068 0.000 2.478 20 I HA 0.364 4.539 4.170 0.009 0.000 0.287 20 I C 0.988 177.092 176.117 -0.021 0.000 1.042 20 I CA -0.413 60.846 61.300 -0.069 0.000 1.067 20 I CB 1.375 39.332 38.000 -0.072 0.000 1.233 20 I HN 0.839 nan 8.210 nan 0.000 0.431 21 G N 4.498 113.289 108.800 -0.015 0.000 2.225 21 G HA2 -0.119 3.847 3.960 0.009 0.000 0.267 21 G HA3 -0.119 3.847 3.960 0.009 0.000 0.267 21 G C 1.055 176.045 174.900 0.151 0.000 1.024 21 G CA 0.779 45.904 45.100 0.041 0.000 0.784 21 G HN 1.686 nan 8.290 nan 0.000 0.507 22 G N -2.913 105.951 108.800 0.108 0.000 2.299 22 G HA2 -0.111 3.854 3.960 0.009 0.000 0.237 22 G HA3 -0.111 3.854 3.960 0.009 0.000 0.237 22 G C 0.618 175.704 174.900 0.309 0.000 1.027 22 G CA 0.507 45.708 45.100 0.169 0.000 0.619 22 G HN 1.668 nan 8.290 nan 0.000 0.513 23 V N 2.000 122.065 119.914 0.252 0.000 2.614 23 V HA 0.420 4.546 4.120 0.009 0.000 0.291 23 V C 1.143 177.247 176.094 0.017 0.000 1.049 23 V CA -0.213 62.178 62.300 0.151 0.000 1.038 23 V CB 1.527 33.372 31.823 0.036 0.000 0.980 23 V HN 0.442 nan 8.190 nan 0.000 0.481 24 R N 4.903 125.413 120.500 0.016 0.000 2.248 24 R HA 0.423 4.768 4.340 0.009 0.000 0.337 24 R C -0.855 175.374 176.300 -0.119 0.000 1.106 24 R CA -0.306 55.776 56.100 -0.030 0.000 0.959 24 R CB 0.076 30.381 30.300 0.009 0.000 1.075 24 R HN 0.676 nan 8.270 nan 0.000 0.480 25 I N 7.504 127.960 120.570 -0.191 0.000 2.331 25 I HA 0.291 4.467 4.170 0.009 0.000 0.292 25 I C -1.800 174.264 176.117 -0.089 0.000 0.998 25 I CA -2.477 58.628 61.300 -0.324 0.000 1.267 25 I CB 1.816 39.565 38.000 -0.418 0.000 1.386 25 I HN 0.427 nan 8.210 nan 0.000 0.476 26 P HA 0.096 nan 4.420 nan 0.000 0.276 26 P C -1.459 175.934 177.300 0.156 0.000 1.230 26 P CA 0.172 63.308 63.100 0.061 0.000 0.776 26 P CB 0.878 32.615 31.700 0.061 0.000 0.888 27 Y N 1.008 121.289 120.300 -0.031 0.000 2.624 27 Y HA 0.124 4.679 4.550 0.008 0.000 0.334 27 Y C 1.245 177.101 175.900 -0.074 0.000 1.155 27 Y CA -0.803 57.264 58.100 -0.055 0.000 1.046 27 Y CB 1.380 39.803 38.460 -0.060 0.000 1.316 27 Y HN 0.386 nan 8.280 nan 0.000 0.457 28 E N 2.379 122.117 120.200 -0.770 0.000 2.023 28 E HA -0.141 4.214 4.350 0.009 0.000 0.196 28 E C -0.351 175.984 176.600 -0.442 0.000 1.003 28 E CA 1.614 57.667 56.400 -0.579 0.000 0.809 28 E CB -0.123 29.180 29.700 -0.662 0.000 0.755 28 E HN 0.510 nan 8.360 nan 0.000 0.449 29 K N 0.719 120.740 120.400 -0.632 0.000 2.132 29 K HA 0.588 4.914 4.320 0.009 0.000 0.241 29 K C 0.239 176.905 176.600 0.111 0.000 1.000 29 K CA -0.627 55.535 56.287 -0.210 0.000 0.911 29 K CB 1.505 33.874 32.500 -0.218 0.000 1.093 29 K HN 0.083 nan 8.250 nan 0.000 0.460 30 G N 0.379 109.306 108.800 0.211 0.000 2.938 30 G HA2 0.572 4.538 3.960 0.009 0.000 0.258 30 G HA3 0.572 4.538 3.960 0.009 0.000 0.258 30 G C -1.126 174.006 174.900 0.386 0.000 1.356 30 G CA -1.139 44.129 45.100 0.280 0.000 1.052 30 G HN 0.383 nan 8.290 nan 0.000 0.550 31 L N 0.338 121.689 121.223 0.212 0.000 2.322 31 L HA 0.427 4.773 4.340 0.009 0.000 0.281 31 L C -0.357 176.546 176.870 0.056 0.000 1.014 31 L CA -0.613 54.294 54.840 0.112 0.000 0.815 31 L CB 1.912 43.963 42.059 -0.014 0.000 1.247 31 L HN 0.213 nan 8.230 nan 0.000 0.421 32 L N 3.835 125.104 121.223 0.076 0.000 2.319 32 L HA 0.676 5.022 4.340 0.009 0.000 0.280 32 L C 0.172 177.095 176.870 0.088 0.000 1.099 32 L CA 0.002 54.890 54.840 0.080 0.000 0.828 32 L CB 0.946 43.062 42.059 0.095 0.000 1.150 32 L HN 0.790 nan 8.230 nan 0.000 0.442 33 A N 1.121 123.977 122.820 0.060 0.000 2.590 33 A HA 0.282 4.608 4.320 0.009 0.000 0.294 33 A C -0.175 177.483 177.584 0.123 0.000 1.046 33 A CA -0.597 51.488 52.037 0.080 0.000 0.684 33 A CB 0.639 19.530 19.000 -0.182 0.000 1.279 33 A HN 0.763 nan 8.150 nan 0.000 0.415 34 H N 1.484 120.604 119.070 0.083 0.000 2.270 34 H HA -0.016 4.546 4.556 0.009 0.000 0.299 34 H C 1.737 177.111 175.328 0.077 0.000 1.077 34 H CA 3.073 59.174 56.048 0.087 0.000 1.294 34 H CB 0.040 29.875 29.762 0.121 0.000 1.371 34 H HN 0.884 nan 8.280 nan 0.000 0.491 35 S N 0.022 115.767 115.700 0.075 0.000 2.401 35 S HA -0.051 4.425 4.470 0.009 0.000 0.249 35 S C 1.156 175.730 174.600 -0.043 0.000 1.237 35 S CA -0.007 58.187 58.200 -0.010 0.000 1.000 35 S CB -0.041 63.239 63.200 0.132 0.000 1.013 35 S HN 0.603 nan 8.310 nan 0.000 0.494 36 D N -1.224 119.141 120.400 -0.058 0.000 2.328 36 D HA 0.202 4.847 4.640 0.009 0.000 0.226 36 D C 1.269 177.451 176.300 -0.198 0.000 1.066 36 D CA 0.514 54.453 54.000 -0.102 0.000 0.861 36 D CB -1.006 39.739 40.800 -0.092 0.000 0.912 36 D HN 1.099 nan 8.370 nan 0.000 0.521 37 G N 1.064 109.677 108.800 -0.312 0.000 2.225 37 G HA2 -0.314 3.651 3.960 0.009 0.000 0.267 37 G HA3 -0.314 3.651 3.960 0.009 0.000 0.267 37 G C -0.062 174.430 174.900 -0.680 0.000 1.024 37 G CA 0.205 44.875 45.100 -0.717 0.000 0.784 37 G HN 0.498 nan 8.290 nan 0.000 0.507 38 D N 0.660 120.708 120.400 -0.586 0.000 2.482 38 D HA 0.263 4.909 4.640 0.009 0.000 0.244 38 D C 1.962 177.940 176.300 -0.535 0.000 1.242 38 D CA 0.380 54.119 54.000 -0.434 0.000 1.097 38 D CB 0.299 40.938 40.800 -0.269 0.000 1.109 38 D HN 0.154 nan 8.370 nan 0.000 0.510 39 V N 3.774 123.491 119.914 -0.329 0.000 2.317 39 V HA -0.330 3.795 4.120 0.009 0.000 0.251 39 V C 2.574 178.585 176.094 -0.139 0.000 1.065 39 V CA 2.150 64.357 62.300 -0.155 0.000 1.049 39 V CB -0.951 30.823 31.823 -0.081 0.000 0.651 39 V HN 0.587 nan 8.190 nan 0.000 0.450 40 A N -0.105 122.637 122.820 -0.129 0.000 1.898 40 A HA -0.086 4.240 4.320 0.009 0.000 0.216 40 A C 2.217 179.770 177.584 -0.052 0.000 1.181 40 A CA 1.817 53.804 52.037 -0.084 0.000 0.620 40 A CB -0.490 18.471 19.000 -0.064 0.000 0.819 40 A HN 0.527 nan 8.150 nan 0.000 0.442 41 L N -1.688 119.502 121.223 -0.055 0.000 2.240 41 L HA -0.091 4.255 4.340 0.009 0.000 0.211 41 L C 2.418 179.357 176.870 0.114 0.000 1.106 41 L CA 0.889 55.734 54.840 0.009 0.000 0.793 41 L CB -0.669 41.392 42.059 0.003 0.000 0.927 41 L HN 0.541 nan 8.230 nan 0.000 0.446 42 H N -0.307 118.755 119.070 -0.014 0.000 2.299 42 H HA -0.094 4.467 4.556 0.009 0.000 0.302 42 H C 2.393 177.711 175.328 -0.017 0.000 1.078 42 H CA 0.781 56.834 56.048 0.009 0.000 1.323 42 H CB 0.183 29.976 29.762 0.052 0.000 1.381 42 H HN 0.365 nan 8.280 nan 0.000 0.498 43 A N 1.315 124.184 122.820 0.081 0.000 1.908 43 A HA -0.188 4.138 4.320 0.009 0.000 0.218 43 A C 2.326 179.894 177.584 -0.027 0.000 1.181 43 A CA 1.534 53.557 52.037 -0.022 0.000 0.627 43 A CB -0.719 18.219 19.000 -0.103 0.000 0.818 43 A HN 0.325 nan 8.150 nan 0.000 0.445 44 L N -0.148 121.067 121.223 -0.014 0.000 2.017 44 L HA -0.125 4.220 4.340 0.009 0.000 0.208 44 L C 2.422 179.291 176.870 -0.001 0.000 1.073 44 L CA 2.915 57.742 54.840 -0.022 0.000 0.745 44 L CB -1.237 40.806 42.059 -0.027 0.000 0.894 44 L HN 0.382 nan 8.230 nan 0.000 0.432 45 T N -0.404 114.172 114.554 0.036 0.000 2.652 45 T HA -0.196 4.160 4.350 0.009 0.000 0.267 45 T C 1.546 176.273 174.700 0.045 0.000 1.039 45 T CA 1.686 63.824 62.100 0.063 0.000 1.153 45 T CB -0.450 68.478 68.868 0.100 0.000 0.863 45 T HN 0.379 nan 8.240 nan 0.000 0.428 46 D N 0.985 121.402 120.400 0.027 0.000 2.182 46 D HA -0.007 4.639 4.640 0.009 0.000 0.201 46 D C 2.264 178.564 176.300 0.000 0.000 0.986 46 D CA 1.102 55.108 54.000 0.010 0.000 0.847 46 D CB -0.421 40.385 40.800 0.009 0.000 0.942 46 D HN 0.412 nan 8.370 nan 0.000 0.467 47 A N 0.207 123.018 122.820 -0.016 0.000 1.898 47 A HA -0.105 4.221 4.320 0.009 0.000 0.216 47 A C 2.358 179.944 177.584 0.002 0.000 1.181 47 A CA 0.863 52.889 52.037 -0.017 0.000 0.620 47 A CB -0.657 18.319 19.000 -0.040 0.000 0.819 47 A HN 0.213 nan 8.150 nan 0.000 0.442 48 L N -0.686 120.546 121.223 0.015 0.000 2.005 48 L HA -0.146 4.199 4.340 0.009 0.000 0.207 48 L C 2.595 179.477 176.870 0.020 0.000 1.072 48 L CA 1.082 55.950 54.840 0.046 0.000 0.744 48 L CB -0.596 41.528 42.059 0.109 0.000 0.895 48 L HN 0.349 nan 8.230 nan 0.000 0.433 49 L N -0.385 120.852 121.223 0.023 0.000 2.042 49 L HA -0.170 4.176 4.340 0.009 0.000 0.210 49 L C 2.685 179.530 176.870 -0.043 0.000 1.076 49 L CA 1.422 56.254 54.840 -0.014 0.000 0.749 49 L CB -1.250 40.800 42.059 -0.015 0.000 0.893 49 L HN 0.365 nan 8.230 nan 0.000 0.432 50 G N -0.293 108.495 108.800 -0.021 0.000 2.446 50 G HA2 -0.295 3.671 3.960 0.009 0.000 0.217 50 G HA3 -0.295 3.671 3.960 0.009 0.000 0.217 50 G C 1.718 176.594 174.900 -0.039 0.000 1.168 50 G CA 0.858 45.950 45.100 -0.013 0.000 0.771 50 G HN 0.486 nan 8.290 nan 0.000 0.551 51 A N 0.643 123.429 122.820 -0.056 0.000 2.067 51 A HA 0.412 4.738 4.320 0.009 0.000 0.219 51 A C 2.558 179.989 177.584 -0.255 0.000 1.158 51 A CA 1.914 53.894 52.037 -0.096 0.000 0.661 51 A CB -0.364 18.595 19.000 -0.068 0.000 0.801 51 A HN 0.802 nan 8.150 nan 0.000 0.452 52 A N -1.821 120.802 122.820 -0.329 0.000 2.218 52 A HA 0.500 4.826 4.320 0.009 0.000 0.209 52 A C 1.430 178.888 177.584 -0.210 0.000 1.168 52 A CA 1.085 52.769 52.037 -0.588 0.000 0.804 52 A CB -0.712 18.010 19.000 -0.462 0.000 0.834 52 A HN 1.980 nan 8.150 nan 0.000 0.482 53 A N -1.411 121.346 122.820 -0.105 0.000 2.930 53 A HA -0.143 4.183 4.320 0.009 0.000 0.273 53 A C 0.681 178.252 177.584 -0.021 0.000 1.435 53 A CA 1.091 53.111 52.037 -0.029 0.000 0.780 53 A CB -2.366 16.643 19.000 0.016 0.000 1.034 53 A HN 0.641 nan 8.150 nan 0.000 0.562 54 L N -1.543 119.655 121.223 -0.041 0.000 2.667 54 L HA 0.480 4.825 4.340 0.009 0.000 0.232 54 L C 1.768 178.605 176.870 -0.056 0.000 1.138 54 L CA 0.564 55.379 54.840 -0.041 0.000 0.921 54 L CB -0.161 41.870 42.059 -0.046 0.000 1.180 54 L HN 1.462 nan 8.230 nan 0.000 0.487 55 G N 1.579 110.353 108.800 -0.044 0.000 2.947 55 G HA2 -0.261 3.705 3.960 0.009 0.000 0.251 55 G HA3 -0.261 3.705 3.960 0.009 0.000 0.251 55 G C -0.755 174.119 174.900 -0.045 0.000 1.481 55 G CA 0.099 45.172 45.100 -0.045 0.000 1.006 55 G HN 0.474 nan 8.290 nan 0.000 0.561 56 D N -1.561 118.796 120.400 -0.071 0.000 2.665 56 D HA 0.555 5.201 4.640 0.009 0.000 0.287 56 D C 1.053 177.280 176.300 -0.122 0.000 1.266 56 D CA -0.067 53.894 54.000 -0.065 0.000 0.830 56 D CB 0.369 41.148 40.800 -0.034 0.000 1.356 56 D HN 0.846 nan 8.370 nan 0.000 0.437 57 I N 0.145 120.661 120.570 -0.090 0.000 2.208 57 I HA -0.087 4.088 4.170 0.009 0.000 0.245 57 I C 1.940 177.959 176.117 -0.163 0.000 1.097 57 I CA 1.999 63.238 61.300 -0.100 0.000 1.363 57 I CB -0.288 37.689 38.000 -0.039 0.000 1.051 57 I HN 0.660 nan 8.210 nan 0.000 0.413 58 G N 0.179 108.911 108.800 -0.112 0.000 2.625 58 G HA2 -0.237 3.729 3.960 0.009 0.000 0.214 58 G HA3 -0.237 3.729 3.960 0.009 0.000 0.214 58 G C 1.639 176.473 174.900 -0.111 0.000 1.132 58 G CA 0.502 45.549 45.100 -0.089 0.000 0.782 58 G HN 0.381 nan 8.290 nan 0.000 0.538 59 K N -0.512 119.791 120.400 -0.162 0.000 2.078 59 K HA 0.134 4.460 4.320 0.009 0.000 0.203 59 K C 2.222 178.671 176.600 -0.251 0.000 1.043 59 K CA 0.177 56.371 56.287 -0.155 0.000 0.960 59 K CB -0.128 32.292 32.500 -0.134 0.000 0.761 59 K HN 0.146 nan 8.250 nan 0.000 0.448 60 L N 0.434 121.370 121.223 -0.479 0.000 2.056 60 L HA -0.032 4.313 4.340 0.009 0.000 0.207 60 L C 0.390 176.737 176.870 -0.872 0.000 1.078 60 L CA 1.412 55.767 54.840 -0.807 0.000 0.749 60 L CB -0.175 41.057 42.059 -1.378 0.000 0.901 60 L HN 0.092 nan 8.230 nan 0.000 0.433 61 F N -0.983 118.803 119.950 -0.273 0.000 2.564 61 F HA 0.432 4.964 4.527 0.009 0.000 0.368 61 F C -2.225 173.327 175.800 -0.413 0.000 1.127 61 F CA -3.402 54.178 58.000 -0.700 0.000 1.170 61 F CB -0.418 37.865 39.000 -1.196 0.000 1.397 61 F HN -0.245 nan 8.300 nan 0.000 0.493 62 P HA -0.092 nan 4.420 nan 0.000 0.259 62 P C 0.726 178.224 177.300 0.330 0.000 1.163 62 P CA 0.665 63.913 63.100 0.247 0.000 0.760 62 P CB 0.825 32.695 31.700 0.282 0.000 0.762 63 D N 2.055 122.524 120.400 0.115 0.000 2.149 63 D HA -0.158 4.487 4.640 0.009 0.000 0.198 63 D C 1.613 177.738 176.300 -0.292 0.000 0.990 63 D CA 2.047 56.035 54.000 -0.019 0.000 0.839 63 D CB -0.062 40.714 40.800 -0.040 0.000 0.948 63 D HN 0.410 nan 8.370 nan 0.000 0.460 64 T N -2.738 111.760 114.554 -0.094 0.000 3.014 64 T HA -0.087 4.268 4.350 0.009 0.000 0.263 64 T C 0.892 175.577 174.700 -0.025 0.000 1.078 64 T CA 0.029 62.065 62.100 -0.106 0.000 1.135 64 T CB -0.127 68.719 68.868 -0.036 0.000 0.895 64 T HN -0.032 nan 8.240 nan 0.000 0.480 65 D N 3.805 124.265 120.400 0.101 0.000 2.412 65 D HA 0.052 4.698 4.640 0.009 0.000 0.257 65 D C -1.118 175.170 176.300 -0.021 0.000 1.217 65 D CA -1.711 52.283 54.000 -0.009 0.000 0.897 65 D CB 1.601 42.355 40.800 -0.077 0.000 1.132 65 D HN 0.131 nan 8.370 nan 0.000 0.493 66 P HA -0.155 nan 4.420 nan 0.000 0.221 66 P C 0.962 178.196 177.300 -0.111 0.000 1.145 66 P CA 0.726 63.841 63.100 0.024 0.000 0.795 66 P CB 0.215 31.907 31.700 -0.013 0.000 0.775 67 A N -0.346 122.266 122.820 -0.347 0.000 2.015 67 A HA -0.076 4.249 4.320 0.009 0.000 0.219 67 A C 1.781 179.190 177.584 -0.293 0.000 1.163 67 A CA 0.830 52.644 52.037 -0.373 0.000 0.646 67 A CB -1.667 17.045 19.000 -0.479 0.000 0.806 67 A HN 0.207 nan 8.150 nan 0.000 0.448 68 F N -0.030 119.916 119.950 -0.008 0.000 2.804 68 F HA 0.137 4.669 4.527 0.009 0.000 0.303 68 F C 1.088 176.523 175.800 -0.609 0.000 1.154 68 F CA 0.002 57.915 58.000 -0.145 0.000 1.401 68 F CB 0.143 39.194 39.000 0.085 0.000 1.106 68 F HN -0.024 nan 8.300 nan 0.000 0.568 69 K N 1.418 121.522 120.400 -0.493 0.000 2.315 69 K HA 0.236 4.561 4.320 0.009 0.000 0.291 69 K C 0.987 177.438 176.600 -0.249 0.000 1.074 69 K CA 0.738 56.690 56.287 -0.559 0.000 0.936 69 K CB 0.090 32.493 32.500 -0.162 0.000 1.049 69 K HN 0.436 nan 8.250 nan 0.000 0.471 70 G N 2.536 111.202 108.800 -0.222 0.000 2.175 70 G HA2 -0.295 3.671 3.960 0.009 0.000 0.244 70 G HA3 -0.295 3.671 3.960 0.009 0.000 0.244 70 G C 0.191 175.036 174.900 -0.091 0.000 0.982 70 G CA 0.023 45.056 45.100 -0.111 0.000 0.641 70 G HN 0.889 nan 8.290 nan 0.000 0.527 71 A N 0.619 123.382 122.820 -0.096 0.000 2.567 71 A HA 0.382 4.707 4.320 0.009 0.000 0.240 71 A C 0.710 178.259 177.584 -0.059 0.000 1.053 71 A CA 0.859 52.866 52.037 -0.050 0.000 0.755 71 A CB 0.217 19.227 19.000 0.015 0.000 0.978 71 A HN 0.615 nan 8.150 nan 0.000 0.507 72 D N 2.957 123.314 120.400 -0.071 0.000 2.363 72 D HA 0.052 4.698 4.640 0.009 0.000 0.263 72 D C 0.975 177.221 176.300 -0.091 0.000 1.258 72 D CA 0.415 54.364 54.000 -0.085 0.000 0.907 72 D CB 0.649 41.391 40.800 -0.096 0.000 1.107 72 D HN 0.400 nan 8.370 nan 0.000 0.495 73 S N 3.830 119.494 115.700 -0.061 0.000 2.440 73 S HA -0.145 4.331 4.470 0.009 0.000 0.238 73 S C 1.774 176.338 174.600 -0.060 0.000 1.010 73 S CA 0.757 58.944 58.200 -0.022 0.000 0.972 73 S CB 0.107 63.332 63.200 0.041 0.000 0.774 73 S HN 0.553 nan 8.310 nan 0.000 0.501 74 R N 0.782 121.226 120.500 -0.094 0.000 2.148 74 R HA 0.039 4.384 4.340 0.009 0.000 0.223 74 R C 2.223 178.463 176.300 -0.101 0.000 1.088 74 R CA 0.806 56.845 56.100 -0.101 0.000 0.985 74 R CB -0.101 30.105 30.300 -0.158 0.000 0.880 74 R HN 0.489 nan 8.270 nan 0.000 0.451 75 E N 0.801 120.927 120.200 -0.124 0.000 2.047 75 E HA -0.156 4.200 4.350 0.009 0.000 0.191 75 E C 2.022 178.493 176.600 -0.216 0.000 0.987 75 E CA 1.022 57.340 56.400 -0.138 0.000 0.799 75 E CB -0.004 29.614 29.700 -0.136 0.000 0.752 75 E HN 0.273 nan 8.360 nan 0.000 0.449 76 L N 0.632 121.657 121.223 -0.330 0.000 2.046 76 L HA -0.198 4.147 4.340 0.009 0.000 0.208 76 L C 2.662 179.412 176.870 -0.199 0.000 1.077 76 L CA 0.466 54.941 54.840 -0.608 0.000 0.747 76 L CB -0.517 41.159 42.059 -0.640 0.000 0.896 76 L HN 0.211 nan 8.230 nan 0.000 0.432 77 L N 0.358 121.542 121.223 -0.064 0.000 2.012 77 L HA -0.211 4.135 4.340 0.009 0.000 0.210 77 L C 2.754 179.688 176.870 0.107 0.000 1.073 77 L CA 1.775 56.640 54.840 0.042 0.000 0.748 77 L CB -0.552 41.512 42.059 0.009 0.000 0.891 77 L HN 0.091 nan 8.230 nan 0.000 0.431 78 R N -0.731 119.808 120.500 0.065 0.000 2.096 78 R HA -0.193 4.152 4.340 0.009 0.000 0.235 78 R C 2.191 178.597 176.300 0.177 0.000 1.127 78 R CA 1.346 57.530 56.100 0.141 0.000 0.968 78 R CB -0.335 30.008 30.300 0.071 0.000 0.861 78 R HN 0.441 nan 8.270 nan 0.000 0.440 79 E N 1.134 121.400 120.200 0.110 0.000 2.028 79 E HA -0.107 4.249 4.350 0.009 0.000 0.191 79 E C 1.887 178.638 176.600 0.252 0.000 0.988 79 E CA 1.629 58.124 56.400 0.158 0.000 0.799 79 E CB -0.267 29.512 29.700 0.133 0.000 0.755 79 E HN 0.251 nan 8.360 nan 0.000 0.447 80 A N 1.117 124.151 122.820 0.358 0.000 1.948 80 A HA -0.214 4.111 4.320 0.009 0.000 0.220 80 A C 2.287 180.031 177.584 0.266 0.000 1.177 80 A CA 1.633 53.856 52.037 0.310 0.000 0.636 80 A CB -1.438 17.753 19.000 0.319 0.000 0.815 80 A HN 0.718 nan 8.150 nan 0.000 0.449 81 W N 0.416 121.762 121.300 0.076 0.000 2.418 81 W HA -0.135 4.530 4.660 0.010 0.000 0.292 81 W C 2.388 178.943 176.519 0.061 0.000 1.213 81 W CA 1.316 58.694 57.345 0.055 0.000 1.283 81 W CB -0.167 29.319 29.460 0.042 0.000 1.119 81 W HN 0.417 nan 8.180 nan 0.000 0.542 82 R N 0.841 121.340 120.500 -0.001 0.000 2.073 82 R HA -0.178 4.168 4.340 0.009 0.000 0.234 82 R C 2.410 178.634 176.300 -0.127 0.000 1.134 82 R CA 1.797 57.829 56.100 -0.113 0.000 0.952 82 R CB -0.466 29.836 30.300 0.004 0.000 0.850 82 R HN 0.125 nan 8.270 nan 0.000 0.433 83 R N 0.138 120.621 120.500 -0.028 0.000 2.096 83 R HA -0.107 4.238 4.340 0.009 0.000 0.235 83 R C 2.395 178.667 176.300 -0.046 0.000 1.127 83 R CA 1.646 57.735 56.100 -0.019 0.000 0.968 83 R CB -0.425 29.889 30.300 0.023 0.000 0.861 83 R HN 0.333 nan 8.270 nan 0.000 0.440 84 I N 1.163 121.688 120.570 -0.075 0.000 2.226 84 I HA -0.286 3.889 4.170 0.009 0.000 0.245 84 I C 2.474 178.513 176.117 -0.131 0.000 1.100 84 I CA 1.442 62.700 61.300 -0.069 0.000 1.374 84 I CB -0.301 37.675 38.000 -0.039 0.000 1.057 84 I HN 0.222 nan 8.210 nan 0.000 0.413 85 Q N 0.583 120.117 119.800 -0.443 0.000 2.124 85 Q HA -0.179 4.167 4.340 0.009 0.000 0.202 85 Q C 2.478 178.363 176.000 -0.192 0.000 0.977 85 Q CA 1.622 57.172 55.803 -0.423 0.000 0.850 85 Q CB -0.293 28.081 28.738 -0.608 0.000 0.901 85 Q HN 0.580 nan 8.270 nan 0.000 0.429 86 A N 1.644 124.376 122.820 -0.147 0.000 1.933 86 A HA -0.194 4.132 4.320 0.009 0.000 0.218 86 A C 1.954 179.502 177.584 -0.060 0.000 1.175 86 A CA 1.306 53.291 52.037 -0.086 0.000 0.628 86 A CB -0.380 18.584 19.000 -0.059 0.000 0.814 86 A HN 0.144 nan 8.150 nan 0.000 0.444 87 K N -0.993 119.400 120.400 -0.011 0.000 2.555 87 K HA 0.065 4.391 4.320 0.009 0.000 0.193 87 K C 0.924 177.426 176.600 -0.162 0.000 1.032 87 K CA 0.688 56.983 56.287 0.012 0.000 1.004 87 K CB -0.407 32.215 32.500 0.203 0.000 0.804 87 K HN 0.727 nan 8.250 nan 0.000 0.496 88 G N -0.040 108.657 108.800 -0.172 0.000 2.144 88 G HA2 -0.247 3.718 3.960 0.009 0.000 0.218 88 G HA3 -0.247 3.718 3.960 0.009 0.000 0.218 88 G C -0.391 174.314 174.900 -0.326 0.000 0.988 88 G CA -0.091 44.846 45.100 -0.271 0.000 0.659 88 G HN 0.259 nan 8.290 nan 0.000 0.522 89 Y N 1.028 121.271 120.300 -0.096 0.000 2.432 89 Y HA 0.654 5.210 4.550 0.010 0.000 0.322 89 Y C 1.096 176.956 175.900 -0.065 0.000 1.246 89 Y CA 0.219 58.287 58.100 -0.053 0.000 1.268 89 Y CB 1.657 40.108 38.460 -0.015 0.000 1.276 89 Y HN 0.308 nan 8.280 nan 0.000 0.499 90 T N -0.585 114.121 114.554 0.253 0.000 2.900 90 T HA 0.499 4.855 4.350 0.009 0.000 0.295 90 T C -1.171 173.787 174.700 0.432 0.000 1.044 90 T CA -0.973 61.298 62.100 0.285 0.000 0.995 90 T CB 1.461 70.441 68.868 0.186 0.000 1.072 90 T HN 0.483 nan 8.240 nan 0.000 0.473 91 L N 2.518 124.081 121.223 0.567 0.000 2.410 91 L HA 0.565 4.911 4.340 0.009 0.000 0.273 91 L C 1.184 178.163 176.870 0.181 0.000 1.152 91 L CA 0.814 55.854 54.840 0.333 0.000 0.855 91 L CB 0.503 42.611 42.059 0.082 0.000 1.129 91 L HN 1.013 nan 8.230 nan 0.000 0.463 92 G N 3.659 112.534 108.800 0.126 0.000 2.615 92 G HA2 0.120 4.086 3.960 0.009 0.000 0.213 92 G HA3 0.120 4.086 3.960 0.009 0.000 0.213 92 G C -0.176 174.752 174.900 0.048 0.000 1.215 92 G CA 0.605 45.756 45.100 0.086 0.000 0.843 92 G HN 0.892 nan 8.290 nan 0.000 0.571 93 N N -2.506 116.209 118.700 0.025 0.000 4.046 93 N HA 0.375 5.121 4.740 0.009 0.000 0.217 93 N C -1.241 174.260 175.510 -0.016 0.000 1.317 93 N CA -0.456 52.592 53.050 -0.003 0.000 0.871 93 N CB 1.792 40.279 38.487 0.001 0.000 1.461 93 N HN 0.634 nan 8.380 nan 0.000 0.489 94 V N -2.356 117.538 119.914 -0.033 0.000 2.962 94 V HA 0.847 4.973 4.120 0.009 0.000 0.313 94 V C -1.482 174.598 176.094 -0.023 0.000 1.099 94 V CA -0.475 61.804 62.300 -0.035 0.000 0.971 94 V CB 1.937 33.720 31.823 -0.067 0.000 1.028 94 V HN 0.935 nan 8.190 nan 0.000 0.430 95 D N 1.385 121.777 120.400 -0.014 0.000 2.936 95 D HA 0.661 5.307 4.640 0.009 0.000 0.238 95 D C -1.245 175.049 176.300 -0.009 0.000 1.248 95 D CA -0.127 53.869 54.000 -0.008 0.000 0.903 95 D CB 2.226 43.029 40.800 0.005 0.000 1.544 95 D HN 0.644 nan 8.370 nan 0.000 0.543 96 V N 2.491 122.396 119.914 -0.014 0.000 2.628 96 V HA 0.668 4.794 4.120 0.009 0.000 0.306 96 V C 0.062 176.149 176.094 -0.011 0.000 1.045 96 V CA -0.592 61.696 62.300 -0.019 0.000 0.905 96 V CB 2.115 33.921 31.823 -0.028 0.000 0.997 96 V HN 0.665 nan 8.190 nan 0.000 0.436 97 T N 5.137 119.685 114.554 -0.010 0.000 2.930 97 T HA 0.556 4.911 4.350 0.009 0.000 0.313 97 T C -0.355 174.333 174.700 -0.020 0.000 1.019 97 T CA -0.110 61.988 62.100 -0.003 0.000 1.004 97 T CB 0.547 69.428 68.868 0.021 0.000 0.987 97 T HN 0.387 nan 8.240 nan 0.000 0.456 98 I N 3.919 124.472 120.570 -0.028 0.000 2.371 98 I HA 0.368 4.544 4.170 0.009 0.000 0.290 98 I C -0.051 176.041 176.117 -0.041 0.000 1.028 98 I CA -0.495 60.778 61.300 -0.046 0.000 1.345 98 I CB 0.863 38.838 38.000 -0.041 0.000 1.407 98 I HN 0.502 nan 8.210 nan 0.000 0.501 99 I N 6.938 127.474 120.570 -0.056 0.000 2.337 99 I HA 0.574 4.750 4.170 0.009 0.000 0.285 99 I C 0.022 176.094 176.117 -0.074 0.000 1.041 99 I CA -0.012 61.255 61.300 -0.056 0.000 1.199 99 I CB 0.859 38.828 38.000 -0.051 0.000 1.370 99 I HN 0.643 nan 8.210 nan 0.000 0.470 100 A N 4.428 127.216 122.820 -0.053 0.000 2.547 100 A HA 0.466 4.791 4.320 0.009 0.000 0.297 100 A C 0.044 177.618 177.584 -0.017 0.000 1.056 100 A CA -0.510 51.505 52.037 -0.037 0.000 0.688 100 A CB 1.934 20.914 19.000 -0.033 0.000 1.282 100 A HN 0.537 nan 8.150 nan 0.000 0.400 101 Q N 0.834 120.639 119.800 0.009 0.000 2.187 101 Q HA 0.433 4.778 4.340 0.009 0.000 0.199 101 Q C 0.420 176.433 176.000 0.021 0.000 0.957 101 Q CA 2.045 57.859 55.803 0.019 0.000 0.857 101 Q CB 0.157 28.921 28.738 0.043 0.000 0.929 101 Q HN 1.704 nan 8.270 nan 0.000 0.453 102 A N -0.554 122.272 122.820 0.010 0.000 2.597 102 A HA 0.570 4.896 4.320 0.009 0.000 0.292 102 A C -2.797 174.640 177.584 -0.244 0.000 1.057 102 A CA -1.151 50.860 52.037 -0.044 0.000 0.674 102 A CB 0.596 19.625 19.000 0.048 0.000 1.278 102 A HN 0.083 nan 8.150 nan 0.000 0.416 103 P HA 0.285 nan 4.420 nan 0.000 0.277 103 P C -0.730 176.553 177.300 -0.028 0.000 1.276 103 P CA -0.238 62.768 63.100 -0.157 0.000 0.788 103 P CB 0.467 32.073 31.700 -0.157 0.000 1.114 104 K N 0.838 121.264 120.400 0.042 0.000 2.315 104 K HA 0.133 4.459 4.320 0.009 0.000 0.291 104 K C 1.251 177.916 176.600 0.107 0.000 1.074 104 K CA 0.195 56.513 56.287 0.051 0.000 0.936 104 K CB -0.408 32.117 32.500 0.042 0.000 1.049 104 K HN 0.222 nan 8.250 nan 0.000 0.471 105 M N 3.698 123.342 119.600 0.074 0.000 2.288 105 M HA -0.071 4.414 4.480 0.009 0.000 0.266 105 M C 1.387 177.734 176.300 0.078 0.000 1.072 105 M CA 0.614 55.983 55.300 0.115 0.000 1.132 105 M CB -0.970 31.656 32.600 0.043 0.000 1.386 105 M HN 0.624 nan 8.290 nan 0.000 0.432 106 L N 2.270 123.499 121.223 0.009 0.000 2.011 106 L HA -0.199 4.146 4.340 0.009 0.000 0.225 106 L C -0.571 176.240 176.870 -0.098 0.000 1.084 106 L CA 2.731 57.549 54.840 -0.037 0.000 0.791 106 L CB -1.979 40.057 42.059 -0.040 0.000 0.898 106 L HN 0.155 nan 8.230 nan 0.000 0.440 107 P HA -0.160 nan 4.420 nan 0.000 0.225 107 P C 0.853 177.922 177.300 -0.386 0.000 1.148 107 P CA 1.576 64.482 63.100 -0.322 0.000 0.779 107 P CB -0.321 31.123 31.700 -0.427 0.000 0.780 108 H N -1.169 117.877 119.070 -0.041 0.000 2.553 108 H HA 0.230 4.791 4.556 0.009 0.000 0.265 108 H C 2.134 177.420 175.328 -0.070 0.000 0.964 108 H CA 0.059 56.075 56.048 -0.054 0.000 1.156 108 H CB -0.059 29.680 29.762 -0.037 0.000 1.411 108 H HN 0.191 nan 8.280 nan 0.000 0.558 109 I N 1.345 121.925 120.570 0.016 0.000 2.226 109 I HA -0.151 4.024 4.170 0.009 0.000 0.245 109 I C -0.561 175.528 176.117 -0.046 0.000 1.100 109 I CA 0.888 62.182 61.300 -0.011 0.000 1.374 109 I CB -1.067 36.923 38.000 -0.015 0.000 1.057 109 I HN 0.139 nan 8.210 nan 0.000 0.413 110 P HA -0.218 nan 4.420 nan 0.000 0.215 110 P C 1.556 178.782 177.300 -0.123 0.000 1.157 110 P CA 1.296 64.349 63.100 -0.079 0.000 0.868 110 P CB 0.031 31.684 31.700 -0.078 0.000 0.788 111 Q N -0.884 118.818 119.800 -0.163 0.000 2.124 111 Q HA -0.105 4.240 4.340 0.009 0.000 0.202 111 Q C 2.118 177.875 176.000 -0.405 0.000 0.977 111 Q CA 1.730 57.336 55.803 -0.328 0.000 0.850 111 Q CB -0.988 27.559 28.738 -0.319 0.000 0.901 111 Q HN 0.163 nan 8.270 nan 0.000 0.429 112 M N -0.618 118.873 119.600 -0.181 0.000 2.080 112 M HA -0.195 4.291 4.480 0.009 0.000 0.260 112 M C 2.082 178.361 176.300 -0.035 0.000 1.068 112 M CA 1.738 57.002 55.300 -0.060 0.000 1.109 112 M CB -0.138 32.461 32.600 -0.003 0.000 1.342 112 M HN 0.142 nan 8.290 nan 0.000 0.405 113 R N -0.728 119.738 120.500 -0.058 0.000 2.148 113 R HA -0.079 4.267 4.340 0.009 0.000 0.227 113 R C 2.025 178.308 176.300 -0.028 0.000 1.103 113 R CA 0.960 57.039 56.100 -0.034 0.000 0.983 113 R CB -0.374 29.904 30.300 -0.036 0.000 0.874 113 R HN 0.260 nan 8.270 nan 0.000 0.451 114 V N 0.334 120.198 119.914 -0.082 0.000 2.323 114 V HA -0.200 3.925 4.120 0.009 0.000 0.244 114 V C 1.959 178.105 176.094 0.087 0.000 1.041 114 V CA 1.680 63.947 62.300 -0.055 0.000 1.025 114 V CB -0.485 31.243 31.823 -0.159 0.000 0.656 114 V HN 0.250 nan 8.190 nan 0.000 0.451 115 F N -0.225 119.711 119.950 -0.022 0.000 2.075 115 F HA -0.196 4.337 4.527 0.009 0.000 0.297 115 F C 2.360 178.134 175.800 -0.044 0.000 1.113 115 F CA 1.540 59.523 58.000 -0.028 0.000 1.218 115 F CB -0.261 38.722 39.000 -0.028 0.000 0.984 115 F HN 0.093 nan 8.300 nan 0.000 0.472 116 I N 0.327 120.996 120.570 0.164 0.000 2.163 116 I HA -0.331 3.845 4.170 0.009 0.000 0.243 116 I C 2.713 178.815 176.117 -0.026 0.000 1.085 116 I CA 1.278 62.596 61.300 0.030 0.000 1.347 116 I CB -0.753 37.245 38.000 -0.003 0.000 1.044 116 I HN 0.083 nan 8.210 nan 0.000 0.408 117 A N 0.061 122.876 122.820 -0.009 0.000 2.019 117 A HA -0.214 4.111 4.320 0.009 0.000 0.219 117 A C 2.209 179.781 177.584 -0.020 0.000 1.164 117 A CA 1.575 53.595 52.037 -0.029 0.000 0.644 117 A CB -0.510 18.490 19.000 -0.000 0.000 0.805 117 A HN 0.461 nan 8.150 nan 0.000 0.449 118 E N -0.128 120.087 120.200 0.024 0.000 2.006 118 E HA -0.178 4.177 4.350 0.009 0.000 0.192 118 E C 1.498 178.104 176.600 0.011 0.000 0.993 118 E CA 1.176 57.597 56.400 0.035 0.000 0.808 118 E CB -0.237 29.513 29.700 0.084 0.000 0.764 118 E HN 0.500 nan 8.360 nan 0.000 0.449 119 D N 0.573 120.971 120.400 -0.005 0.000 2.190 119 D HA -0.168 4.478 4.640 0.009 0.000 0.200 119 D C 1.846 178.100 176.300 -0.077 0.000 0.992 119 D CA 1.012 55.000 54.000 -0.021 0.000 0.854 119 D CB -0.084 40.691 40.800 -0.042 0.000 0.936 119 D HN 0.189 nan 8.370 nan 0.000 0.462 120 L N -0.996 120.092 121.223 -0.224 0.000 2.529 120 L HA 0.199 4.545 4.340 0.009 0.000 0.223 120 L C 1.232 177.998 176.870 -0.174 0.000 1.113 120 L CA 0.285 54.776 54.840 -0.581 0.000 0.861 120 L CB -0.061 41.584 42.059 -0.690 0.000 1.012 120 L HN 0.061 nan 8.230 nan 0.000 0.461 121 G N 1.245 110.035 108.800 -0.017 0.000 2.272 121 G HA2 -0.275 3.691 3.960 0.009 0.000 0.280 121 G HA3 -0.275 3.691 3.960 0.009 0.000 0.280 121 G C 0.111 175.028 174.900 0.028 0.000 1.067 121 G CA 0.262 45.400 45.100 0.062 0.000 0.902 121 G HN 0.488 nan 8.290 nan 0.000 0.500 122 C N -1.772 117.513 119.300 -0.024 0.000 3.119 122 C HA 0.937 5.403 4.460 0.009 0.000 0.359 122 C C 0.622 175.603 174.990 -0.015 0.000 1.486 122 C CA -1.564 57.456 59.018 0.003 0.000 1.556 122 C CB 1.062 28.827 27.740 0.042 0.000 2.063 122 C HN 0.552 nan 8.230 nan 0.000 0.454 123 H N 0.082 119.152 119.070 -0.000 0.000 2.505 123 H HA 0.269 4.831 4.556 0.009 0.000 0.355 123 H C 0.769 176.088 175.328 -0.015 0.000 1.179 123 H CA -0.495 55.552 56.048 -0.002 0.000 1.343 123 H CB 0.986 30.750 29.762 0.003 0.000 1.501 123 H HN 0.592 nan 8.280 nan 0.000 0.569 124 M N 0.553 120.224 119.600 0.118 0.000 2.267 124 M HA -0.173 4.313 4.480 0.009 0.000 0.263 124 M C 1.546 177.867 176.300 0.035 0.000 1.063 124 M CA 1.082 56.410 55.300 0.047 0.000 1.090 124 M CB -0.152 32.462 32.600 0.023 0.000 1.392 124 M HN 0.607 nan 8.290 nan 0.000 0.422 125 D N 0.641 121.069 120.400 0.047 0.000 2.263 125 D HA -0.154 4.492 4.640 0.009 0.000 0.208 125 D C 0.722 177.010 176.300 -0.020 0.000 0.971 125 D CA 1.072 55.065 54.000 -0.011 0.000 0.867 125 D CB -0.033 40.725 40.800 -0.069 0.000 0.929 125 D HN 0.355 nan 8.370 nan 0.000 0.492 126 D N -0.313 120.092 120.400 0.008 0.000 2.328 126 D HA 0.051 4.697 4.640 0.009 0.000 0.221 126 D C -0.131 176.161 176.300 -0.013 0.000 1.072 126 D CA 0.089 54.090 54.000 0.001 0.000 0.850 126 D CB 1.228 42.050 40.800 0.036 0.000 0.922 126 D HN 0.016 nan 8.370 nan 0.000 0.516 127 V N 1.108 121.014 119.914 -0.013 0.000 2.525 127 V HA 0.328 4.454 4.120 0.009 0.000 0.299 127 V C -0.498 175.584 176.094 -0.020 0.000 1.034 127 V CA -0.954 61.330 62.300 -0.026 0.000 0.863 127 V CB 2.184 33.989 31.823 -0.031 0.000 0.999 127 V HN -0.092 nan 8.190 nan 0.000 0.423 128 N N 2.919 121.607 118.700 -0.021 0.000 2.238 128 N HA 0.812 5.557 4.740 0.009 0.000 0.302 128 N C -1.590 173.910 175.510 -0.017 0.000 1.072 128 N CA -0.357 52.682 53.050 -0.017 0.000 0.792 128 N CB 2.310 40.789 38.487 -0.013 0.000 1.425 128 N HN 0.392 nan 8.380 nan 0.000 0.478 129 V N 2.309 122.214 119.914 -0.016 0.000 2.760 129 V HA 0.580 4.706 4.120 0.009 0.000 0.309 129 V C -0.658 175.429 176.094 -0.012 0.000 1.077 129 V CA -0.735 61.556 62.300 -0.015 0.000 0.910 129 V CB 1.803 33.617 31.823 -0.014 0.000 1.008 129 V HN 0.853 nan 8.190 nan 0.000 0.424 130 K N 3.080 123.473 120.400 -0.010 0.000 2.469 130 K HA 1.003 5.328 4.320 0.009 0.000 0.268 130 K C -1.115 175.479 176.600 -0.009 0.000 1.027 130 K CA -0.846 55.436 56.287 -0.009 0.000 0.893 130 K CB 2.751 35.248 32.500 -0.006 0.000 1.460 130 K HN 0.875 nan 8.250 nan 0.000 0.449 131 A N 0.211 123.026 122.820 -0.008 0.000 2.515 131 A HA 0.793 5.119 4.320 0.009 0.000 0.296 131 A C -1.260 176.319 177.584 -0.009 0.000 1.094 131 A CA -0.607 51.423 52.037 -0.010 0.000 0.718 131 A CB 2.191 21.186 19.000 -0.009 0.000 1.307 131 A HN 0.710 nan 8.150 nan 0.000 0.408 132 T N -0.253 114.293 114.554 -0.013 0.000 2.885 132 T HA 0.656 5.012 4.350 0.009 0.000 0.322 132 T C -0.394 174.294 174.700 -0.020 0.000 1.387 132 T CA 0.334 62.427 62.100 -0.012 0.000 1.041 132 T CB 1.395 70.258 68.868 -0.008 0.000 1.287 132 T HN 1.677 nan 8.240 nan 0.000 0.491 133 T N -0.476 114.068 114.554 -0.018 0.000 2.936 133 T HA 0.579 4.934 4.350 0.009 0.000 0.282 133 T C 0.904 175.586 174.700 -0.030 0.000 1.003 133 T CA -0.035 62.051 62.100 -0.023 0.000 1.005 133 T CB 1.219 70.080 68.868 -0.011 0.000 1.097 133 T HN 0.724 nan 8.240 nan 0.000 0.532 134 T N -1.515 113.014 114.554 -0.043 0.000 3.243 134 T HA 0.274 4.630 4.350 0.009 0.000 0.264 134 T C 0.021 174.703 174.700 -0.030 0.000 1.000 134 T CA -0.631 61.441 62.100 -0.047 0.000 0.901 134 T CB -0.710 68.106 68.868 -0.087 0.000 1.083 134 T HN 0.798 nan 8.240 nan 0.000 0.559 135 E N 2.189 122.378 120.200 -0.017 0.000 2.228 135 E HA -0.225 4.131 4.350 0.009 0.000 0.213 135 E C 0.121 176.719 176.600 -0.003 0.000 1.282 135 E CA 0.400 56.795 56.400 -0.007 0.000 0.707 135 E CB -1.150 28.547 29.700 -0.006 0.000 1.150 135 E HN 0.525 nan 8.360 nan 0.000 0.362 136 K N -2.571 117.829 120.400 -0.001 0.000 3.495 136 K HA -0.218 4.108 4.320 0.009 0.000 0.315 136 K C 0.517 177.120 176.600 0.005 0.000 1.301 136 K CA 1.297 57.590 56.287 0.009 0.000 0.985 136 K CB -1.408 31.100 32.500 0.014 0.000 1.244 136 K HN 0.437 nan 8.250 nan 0.000 0.433 137 L N 0.687 121.904 121.223 -0.009 0.000 2.357 137 L HA 0.511 4.857 4.340 0.009 0.000 0.273 137 L C 1.309 178.159 176.870 -0.033 0.000 1.080 137 L CA 0.535 55.369 54.840 -0.009 0.000 0.803 137 L CB 1.390 43.442 42.059 -0.012 0.000 1.174 137 L HN 0.410 nan 8.230 nan 0.000 0.443 138 G N 1.681 110.477 108.800 -0.007 0.000 2.782 138 G HA2 -0.324 3.642 3.960 0.009 0.000 0.228 138 G HA3 -0.324 3.642 3.960 0.009 0.000 0.228 138 G C 0.036 174.947 174.900 0.018 0.000 1.372 138 G CA 0.213 45.306 45.100 -0.012 0.000 0.862 138 G HN 0.827 nan 8.290 nan 0.000 0.547 139 F N -0.502 119.477 119.950 0.049 0.000 2.269 139 F HA 0.031 4.562 4.527 0.007 0.000 0.301 139 F C 2.575 178.415 175.800 0.067 0.000 1.082 139 F CA 2.235 60.269 58.000 0.055 0.000 1.360 139 F CB -1.245 37.781 39.000 0.044 0.000 1.041 139 F HN 0.774 nan 8.300 nan 0.000 0.512 140 T N -2.050 112.190 114.554 -0.523 0.000 2.809 140 T HA 0.106 4.462 4.350 0.009 0.000 0.260 140 T C 2.293 176.950 174.700 -0.071 0.000 1.039 140 T CA 0.824 62.737 62.100 -0.312 0.000 1.141 140 T CB -1.405 67.183 68.868 -0.467 0.000 0.869 140 T HN 0.369 nan 8.240 nan 0.000 0.437 141 G N 1.385 110.134 108.800 -0.085 0.000 2.448 141 G HA2 -0.152 3.813 3.960 0.009 0.000 0.219 141 G HA3 -0.152 3.813 3.960 0.009 0.000 0.219 141 G C 1.772 176.698 174.900 0.042 0.000 1.127 141 G CA 0.073 45.165 45.100 -0.013 0.000 0.766 141 G HN 0.499 nan 8.290 nan 0.000 0.552 142 R N -0.064 120.479 120.500 0.072 0.000 2.310 142 R HA 0.205 4.551 4.340 0.009 0.000 0.202 142 R C 1.668 178.062 176.300 0.157 0.000 0.933 142 R CA 0.415 56.579 56.100 0.107 0.000 1.054 142 R CB 0.133 30.504 30.300 0.118 0.000 0.985 142 R HN 0.345 nan 8.270 nan 0.000 0.489 143 G N 1.692 110.612 108.800 0.200 0.000 2.160 143 G HA2 -0.310 3.656 3.960 0.009 0.000 0.251 143 G HA3 -0.310 3.656 3.960 0.009 0.000 0.251 143 G C 0.500 175.691 174.900 0.485 0.000 1.008 143 G CA 0.529 45.825 45.100 0.327 0.000 0.724 143 G HN 0.458 nan 8.290 nan 0.000 0.514 144 E N -0.558 119.880 120.200 0.396 0.000 2.216 144 E HA 0.356 4.711 4.350 0.009 0.000 0.192 144 E C 1.524 178.324 176.600 0.333 0.000 0.988 144 E CA 0.669 57.295 56.400 0.377 0.000 0.834 144 E CB 0.283 30.166 29.700 0.304 0.000 0.772 144 E HN 0.874 nan 8.360 nan 0.000 0.479 145 G N 0.060 109.020 108.800 0.267 0.000 2.488 145 G HA2 0.494 4.459 3.960 0.009 0.000 0.301 145 G HA3 0.494 4.459 3.960 0.009 0.000 0.301 145 G C -1.621 173.188 174.900 -0.151 0.000 1.339 145 G CA -0.907 44.096 45.100 -0.160 0.000 0.803 145 G HN -0.033 nan 8.290 nan 0.000 0.482 146 I N 0.388 120.811 120.570 -0.246 0.000 2.646 146 I HA 0.699 4.874 4.170 0.009 0.000 0.299 146 I C 0.339 176.429 176.117 -0.044 0.000 1.036 146 I CA -0.950 60.261 61.300 -0.149 0.000 1.074 146 I CB 2.116 39.988 38.000 -0.214 0.000 1.258 146 I HN 0.796 nan 8.210 nan 0.000 0.430 147 A N 4.015 126.789 122.820 -0.077 0.000 2.430 147 A HA 0.854 5.179 4.320 0.009 0.000 0.300 147 A C -1.416 176.037 177.584 -0.218 0.000 1.124 147 A CA -0.504 51.441 52.037 -0.154 0.000 0.766 147 A CB 1.985 20.956 19.000 -0.047 0.000 1.328 147 A HN 0.819 nan 8.150 nan 0.000 0.424 148 C N 0.230 119.306 119.300 -0.374 0.000 3.090 148 C HA 0.690 5.156 4.460 0.009 0.000 0.347 148 C C -1.246 173.585 174.990 -0.265 0.000 1.147 148 C CA -0.366 58.510 59.018 -0.237 0.000 1.305 148 C CB 0.788 28.424 27.740 -0.174 0.000 1.692 148 C HN 0.943 nan 8.230 nan 0.000 0.506 149 E N 2.104 122.259 120.200 -0.076 0.000 2.299 149 E HA 0.816 5.172 4.350 0.009 0.000 0.265 149 E C -0.698 175.875 176.600 -0.044 0.000 0.911 149 E CA -0.625 55.779 56.400 0.007 0.000 0.789 149 E CB 2.262 32.077 29.700 0.191 0.000 1.246 149 E HN 1.011 nan 8.360 nan 0.000 0.427 150 A N 0.677 123.432 122.820 -0.110 0.000 2.605 150 A HA 0.606 4.931 4.320 0.009 0.000 0.294 150 A C -1.215 176.328 177.584 -0.068 0.000 1.062 150 A CA -0.693 51.301 52.037 -0.073 0.000 0.682 150 A CB 1.305 20.259 19.000 -0.076 0.000 1.278 150 A HN 0.377 nan 8.150 nan 0.000 0.410 151 V N -2.012 117.902 119.914 0.001 0.000 2.962 151 V HA 1.046 5.172 4.120 0.009 0.000 0.313 151 V C -0.128 175.975 176.094 0.015 0.000 1.099 151 V CA -0.310 62.014 62.300 0.039 0.000 0.971 151 V CB 1.244 33.119 31.823 0.085 0.000 1.028 151 V HN 2.494 nan 8.190 nan 0.000 0.430 152 A N 3.005 125.839 122.820 0.022 0.000 2.539 152 A HA 0.913 5.238 4.320 0.009 0.000 0.296 152 A C -1.501 176.100 177.584 0.028 0.000 1.073 152 A CA -0.653 51.391 52.037 0.012 0.000 0.700 152 A CB 1.997 20.996 19.000 -0.000 0.000 1.296 152 A HN 1.616 nan 8.150 nan 0.000 0.405 153 L N 2.169 123.412 121.223 0.034 0.000 2.376 153 L HA 0.710 5.056 4.340 0.009 0.000 0.275 153 L C -1.488 175.429 176.870 0.080 0.000 0.987 153 L CA -0.498 54.373 54.840 0.051 0.000 0.828 153 L CB 1.123 43.210 42.059 0.047 0.000 1.249 153 L HN 0.725 nan 8.230 nan 0.000 0.409 154 L N 5.050 126.332 121.223 0.098 0.000 2.334 154 L HA 0.600 4.946 4.340 0.009 0.000 0.270 154 L C -0.276 176.713 176.870 0.198 0.000 1.018 154 L CA -0.678 54.263 54.840 0.169 0.000 0.811 154 L CB 2.014 44.147 42.059 0.123 0.000 1.271 154 L HN 0.567 nan 8.230 nan 0.000 0.443 155 I N 0.000 120.715 120.570 0.241 0.000 2.984 155 I HA 0.000 4.176 4.170 0.009 0.000 0.288 155 I CA 0.000 61.410 61.300 0.184 0.000 1.566 155 I CB 0.000 38.083 38.000 0.138 0.000 1.214 155 I HN 0.000 nan 8.210 nan 0.000 0.494