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 2a2l_1_C DATA FIRST_RESID 4 DATA SEQUENCE MNKSQQVQTI TLAAAQQMAA AVEKKATEIN VAVVFSVVDR GGNTLLIQRM DATA SEQUENCE DEAFVSSCDI SLNKAWSACS LKQGTHEITS AVQPGQSLYG LQLTNQQRII DATA SEQUENCE IFGGGLPVIF NEQVIGAVGV SGGTVEQDQL LAQCALDCFS ALE 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.298 176.300 -0.003 0.000 1.140 4 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 4 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 5 N N 1.645 120.343 118.700 -0.003 0.000 2.397 5 N HA 0.305 5.045 4.740 0.000 0.000 0.291 5 N C -0.904 174.605 175.510 -0.002 0.000 1.065 5 N CA -0.854 52.194 53.050 -0.003 0.000 0.884 5 N CB 1.229 39.714 38.487 -0.003 0.000 1.551 5 N HN 0.765 nan 8.380 nan 0.000 0.487 6 K N -0.392 120.007 120.400 -0.001 0.000 2.426 6 K HA 0.110 4.430 4.320 0.000 0.000 0.193 6 K C -0.176 176.424 176.600 -0.000 0.000 1.028 6 K CA 0.147 56.433 56.287 -0.001 0.000 1.047 6 K CB 0.078 32.578 32.500 -0.000 0.000 0.821 6 K HN 0.558 nan 8.250 nan 0.000 0.513 7 S N 0.401 116.101 115.700 -0.000 0.000 2.603 7 S HA 0.198 4.668 4.470 0.000 0.000 0.274 7 S C -1.335 173.264 174.600 -0.001 0.000 1.168 7 S CA -0.986 57.214 58.200 0.000 0.000 0.963 7 S CB 1.650 64.851 63.200 0.002 0.000 1.078 7 S HN 0.209 nan 8.310 nan 0.000 0.477 8 Q N 2.234 122.034 119.800 -0.001 0.000 2.279 8 Q HA 0.292 4.632 4.340 0.000 0.000 0.256 8 Q C -0.316 175.684 176.000 0.000 0.000 0.937 8 Q CA -0.332 55.470 55.803 -0.002 0.000 0.933 8 Q CB 1.055 29.790 28.738 -0.004 0.000 1.189 8 Q HN 0.658 nan 8.270 nan 0.000 0.417 9 Q N 1.535 121.335 119.800 0.000 0.000 2.286 9 Q HA 0.153 4.493 4.340 0.000 0.000 0.290 9 Q C -0.327 175.675 176.000 0.003 0.000 1.049 9 Q CA 0.083 55.888 55.803 0.003 0.000 0.923 9 Q CB 0.509 29.248 28.738 0.001 0.000 1.183 9 Q HN 0.471 nan 8.270 nan 0.000 0.383 10 V N -0.055 119.866 119.914 0.010 0.000 3.165 10 V HA 0.634 4.754 4.120 0.000 0.000 0.309 10 V C -1.248 174.865 176.094 0.031 0.000 1.267 10 V CA -1.209 61.099 62.300 0.014 0.000 1.067 10 V CB 2.233 34.062 31.823 0.010 0.000 1.082 10 V HN 0.635 nan 8.190 nan 0.000 0.451 11 Q N -0.019 119.808 119.800 0.045 0.000 2.356 11 Q HA 0.730 5.070 4.340 0.000 0.000 0.270 11 Q C -0.909 175.141 176.000 0.083 0.000 1.058 11 Q CA -0.035 55.819 55.803 0.084 0.000 0.802 11 Q CB 2.220 31.032 28.738 0.124 0.000 1.303 11 Q HN 1.150 nan 8.270 nan 0.000 0.444 12 T N 3.063 117.668 114.554 0.085 0.000 2.876 12 T HA 0.512 4.862 4.350 0.000 0.000 0.289 12 T C -0.594 174.144 174.700 0.064 0.000 1.014 12 T CA -0.692 61.442 62.100 0.056 0.000 0.986 12 T CB 0.655 69.542 68.868 0.033 0.000 1.021 12 T HN 0.696 nan 8.240 nan 0.000 0.458 13 I N 4.525 125.106 120.570 0.017 0.000 2.752 13 I HA 0.241 4.411 4.170 0.000 0.000 0.287 13 I C 0.979 177.110 176.117 0.024 0.000 1.188 13 I CA 0.281 61.580 61.300 -0.003 0.000 1.427 13 I CB 0.856 38.787 38.000 -0.115 0.000 1.365 13 I HN 0.843 nan 8.210 nan 0.000 0.585 14 T N 4.455 119.039 114.554 0.049 0.000 2.912 14 T HA 0.204 4.554 4.350 0.000 0.000 0.280 14 T C 0.812 175.538 174.700 0.043 0.000 0.989 14 T CA -0.809 61.318 62.100 0.046 0.000 0.995 14 T CB 1.470 70.371 68.868 0.054 0.000 1.077 14 T HN 0.608 nan 8.240 nan 0.000 0.531 15 L N 1.652 122.898 121.223 0.038 0.000 2.017 15 L HA 0.097 4.437 4.340 0.000 0.000 0.208 15 L C 2.789 179.690 176.870 0.052 0.000 1.073 15 L CA 2.480 57.344 54.840 0.041 0.000 0.745 15 L CB -1.696 40.383 42.059 0.033 0.000 0.894 15 L HN 0.936 nan 8.230 nan 0.000 0.432 16 A N -0.189 122.659 122.820 0.047 0.000 1.903 16 A HA -0.278 4.042 4.320 0.000 0.000 0.219 16 A C 2.494 180.116 177.584 0.064 0.000 1.191 16 A CA 2.735 54.800 52.037 0.047 0.000 0.638 16 A CB -1.447 17.574 19.000 0.036 0.000 0.823 16 A HN 0.661 nan 8.150 nan 0.000 0.451 17 A N -0.386 122.485 122.820 0.085 0.000 1.865 17 A HA 0.092 4.412 4.320 0.000 0.000 0.217 17 A C 2.557 180.225 177.584 0.141 0.000 1.191 17 A CA 2.573 54.693 52.037 0.138 0.000 0.623 17 A CB -1.197 17.933 19.000 0.217 0.000 0.826 17 A HN 1.286 nan 8.150 nan 0.000 0.444 18 A N -1.061 121.830 122.820 0.118 0.000 1.972 18 A HA -0.203 4.118 4.320 0.000 0.000 0.219 18 A C 2.101 179.808 177.584 0.204 0.000 1.169 18 A CA 1.753 53.888 52.037 0.163 0.000 0.635 18 A CB -0.508 18.553 19.000 0.102 0.000 0.810 18 A HN 0.684 nan 8.150 nan 0.000 0.446 19 Q N -0.906 118.968 119.800 0.123 0.000 2.079 19 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 19 Q C 2.354 178.383 176.000 0.047 0.000 0.974 19 Q CA 1.390 57.245 55.803 0.086 0.000 0.840 19 Q CB -0.170 28.602 28.738 0.056 0.000 0.898 19 Q HN 0.613 nan 8.270 nan 0.000 0.430 20 Q N 0.317 120.145 119.800 0.047 0.000 2.045 20 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 20 Q C 2.081 178.077 176.000 -0.007 0.000 0.991 20 Q CA 1.702 57.517 55.803 0.021 0.000 0.851 20 Q CB -0.386 28.373 28.738 0.037 0.000 0.911 20 Q HN 0.503 nan 8.270 nan 0.000 0.418 21 M N -0.044 119.579 119.600 0.039 0.000 2.213 21 M HA -0.132 4.349 4.480 0.000 0.000 0.263 21 M C 2.271 178.337 176.300 -0.390 0.000 1.062 21 M CA 1.515 56.799 55.300 -0.026 0.000 1.105 21 M CB -0.403 32.321 32.600 0.207 0.000 1.385 21 M HN 0.187 nan 8.290 nan 0.000 0.417 22 A N 0.557 123.170 122.820 -0.346 0.000 1.873 22 A HA 0.005 4.325 4.320 0.000 0.000 0.215 22 A C 2.435 179.797 177.584 -0.370 0.000 1.186 22 A CA 1.769 53.443 52.037 -0.605 0.000 0.616 22 A CB -0.992 17.986 19.000 -0.036 0.000 0.823 22 A HN 0.463 nan 8.150 nan 0.000 0.442 23 A N 0.075 122.786 122.820 -0.182 0.000 1.883 23 A HA 0.066 4.386 4.320 0.000 0.000 0.217 23 A C 2.535 180.032 177.584 -0.144 0.000 1.186 23 A CA 2.467 54.430 52.037 -0.123 0.000 0.624 23 A CB -1.180 17.779 19.000 -0.068 0.000 0.822 23 A HN 1.133 nan 8.150 nan 0.000 0.444 24 A N -0.675 122.050 122.820 -0.159 0.000 1.873 24 A HA -0.089 4.231 4.320 0.000 0.000 0.218 24 A C 2.266 179.738 177.584 -0.187 0.000 1.193 24 A CA 2.107 54.057 52.037 -0.146 0.000 0.629 24 A CB -1.105 17.827 19.000 -0.113 0.000 0.826 24 A HN 0.478 nan 8.150 nan 0.000 0.447 25 V N -0.100 119.615 119.914 -0.332 0.000 2.358 25 V HA -0.241 3.879 4.120 0.000 0.000 0.246 25 V C 2.471 178.440 176.094 -0.209 0.000 1.047 25 V CA 2.204 64.312 62.300 -0.320 0.000 1.035 25 V CB -0.717 30.754 31.823 -0.587 0.000 0.658 25 V HN 0.768 nan 8.190 nan 0.000 0.452 26 E N -0.211 119.861 120.200 -0.213 0.000 2.265 26 E HA -0.278 4.072 4.350 0.000 0.000 0.196 26 E C 2.091 178.638 176.600 -0.088 0.000 0.996 26 E CA 1.208 57.536 56.400 -0.120 0.000 0.832 26 E CB 0.102 29.742 29.700 -0.100 0.000 0.756 26 E HN 0.477 nan 8.360 nan 0.000 0.491 27 K N 0.184 120.528 120.400 -0.094 0.000 2.128 27 K HA -0.034 4.286 4.320 0.000 0.000 0.202 27 K C 1.911 178.477 176.600 -0.056 0.000 1.050 27 K CA 0.742 56.989 56.287 -0.067 0.000 0.966 27 K CB 0.134 32.596 32.500 -0.064 0.000 0.759 27 K HN -0.180 nan 8.250 nan 0.000 0.454 28 K N 0.596 120.959 120.400 -0.062 0.000 2.148 28 K HA 0.063 4.383 4.320 0.000 0.000 0.204 28 K C 1.660 178.234 176.600 -0.044 0.000 1.050 28 K CA 1.407 57.666 56.287 -0.047 0.000 0.942 28 K CB -0.424 32.049 32.500 -0.045 0.000 0.724 28 K HN 0.187 nan 8.250 nan 0.000 0.446 29 A N -0.550 122.239 122.820 -0.052 0.000 1.930 29 A HA -0.105 4.215 4.320 0.000 0.000 0.217 29 A C 2.184 179.742 177.584 -0.044 0.000 1.175 29 A CA 2.077 54.086 52.037 -0.046 0.000 0.627 29 A CB -0.904 18.067 19.000 -0.050 0.000 0.815 29 A HN 0.375 nan 8.150 nan 0.000 0.443 30 T N 0.383 114.911 114.554 -0.043 0.000 2.737 30 T HA -0.160 4.190 4.350 0.000 0.000 0.265 30 T C 1.917 176.598 174.700 -0.031 0.000 1.038 30 T CA 1.641 63.719 62.100 -0.037 0.000 1.144 30 T CB -0.303 68.544 68.868 -0.036 0.000 0.866 30 T HN 0.874 nan 8.240 nan 0.000 0.434 31 E N 1.965 122.147 120.200 -0.030 0.000 2.072 31 E HA -0.121 4.230 4.350 0.000 0.000 0.191 31 E C 2.110 178.697 176.600 -0.023 0.000 0.985 31 E CA 1.093 57.478 56.400 -0.025 0.000 0.801 31 E CB -0.648 29.038 29.700 -0.023 0.000 0.750 31 E HN 0.712 nan 8.360 nan 0.000 0.452 32 I N -1.149 119.406 120.570 -0.025 0.000 3.620 32 I HA 0.077 4.247 4.170 0.000 0.000 0.305 32 I C 0.420 176.521 176.117 -0.026 0.000 1.243 32 I CA 0.232 61.518 61.300 -0.023 0.000 1.196 32 I CB -0.662 37.325 38.000 -0.021 0.000 1.004 32 I HN 0.160 nan 8.210 nan 0.000 0.487 33 N N 0.865 119.547 118.700 -0.029 0.000 2.758 33 N HA -0.164 4.576 4.740 0.000 0.000 0.248 33 N C -0.913 174.571 175.510 -0.043 0.000 1.076 33 N CA 0.560 53.591 53.050 -0.031 0.000 0.696 33 N CB -0.555 37.919 38.487 -0.023 0.000 0.979 33 N HN 0.401 nan 8.380 nan 0.000 0.550 34 V N 0.529 120.411 119.914 -0.054 0.000 2.808 34 V HA 0.754 4.874 4.120 0.000 0.000 0.308 34 V C -0.711 175.328 176.094 -0.092 0.000 1.099 34 V CA -0.235 62.017 62.300 -0.080 0.000 0.920 34 V CB 1.884 33.663 31.823 -0.073 0.000 1.014 34 V HN 0.305 nan 8.190 nan 0.000 0.425 35 A N 5.384 128.121 122.820 -0.139 0.000 2.276 35 A HA 0.862 5.182 4.320 0.000 0.000 0.316 35 A C -0.534 176.957 177.584 -0.156 0.000 1.229 35 A CA -0.216 51.742 52.037 -0.131 0.000 0.851 35 A CB 1.185 20.106 19.000 -0.133 0.000 1.165 35 A HN 1.618 nan 8.150 nan 0.000 0.513 36 V N 0.647 120.515 119.914 -0.078 0.000 3.074 36 V HA 0.853 4.973 4.120 0.000 0.000 0.314 36 V C -0.369 175.739 176.094 0.022 0.000 1.117 36 V CA -0.851 61.427 62.300 -0.036 0.000 1.014 36 V CB 1.522 33.349 31.823 0.008 0.000 1.057 36 V HN 0.596 nan 8.190 nan 0.000 0.438 37 V N 2.241 122.190 119.914 0.058 0.000 2.481 37 V HA 0.513 4.633 4.120 0.000 0.000 0.286 37 V C -0.514 175.681 176.094 0.168 0.000 1.042 37 V CA -0.163 62.195 62.300 0.097 0.000 0.928 37 V CB 1.192 33.060 31.823 0.075 0.000 0.986 37 V HN 0.842 nan 8.190 nan 0.000 0.462 38 F N 3.392 123.349 119.950 0.012 0.000 2.467 38 F HA 0.711 5.238 4.527 0.000 0.000 0.336 38 F C 0.089 175.899 175.800 0.017 0.000 1.123 38 F CA 0.018 58.026 58.000 0.014 0.000 0.964 38 F CB 1.782 40.786 39.000 0.007 0.000 1.136 38 F HN 0.439 nan 8.300 nan 0.000 0.447 39 S N 4.391 119.745 115.700 -0.576 0.000 2.521 39 S HA 0.773 5.243 4.470 0.000 0.000 0.295 39 S C -1.251 172.963 174.600 -0.644 0.000 1.098 39 S CA -0.685 57.231 58.200 -0.474 0.000 0.999 39 S CB 1.959 65.041 63.200 -0.197 0.000 1.034 39 S HN 0.458 nan 8.310 nan 0.000 0.483 40 V N 3.283 122.934 119.914 -0.438 0.000 2.628 40 V HA 0.716 4.836 4.120 0.000 0.000 0.306 40 V C -0.089 175.922 176.094 -0.138 0.000 1.045 40 V CA -0.740 61.386 62.300 -0.291 0.000 0.905 40 V CB 1.733 33.429 31.823 -0.210 0.000 0.997 40 V HN 0.758 nan 8.190 nan 0.000 0.436 41 V N 0.637 120.491 119.914 -0.099 0.000 3.019 41 V HA 0.851 4.971 4.120 0.000 0.000 0.317 41 V C -0.370 175.696 176.094 -0.048 0.000 1.094 41 V CA -0.720 61.557 62.300 -0.039 0.000 1.000 41 V CB 1.946 33.776 31.823 0.011 0.000 1.060 41 V HN 0.899 nan 8.190 nan 0.000 0.443 42 D N 1.229 121.616 120.400 -0.021 0.000 2.507 42 D HA 0.281 4.921 4.640 0.000 0.000 0.280 42 D C 1.287 177.570 176.300 -0.028 0.000 1.219 42 D CA -0.537 53.449 54.000 -0.023 0.000 1.085 42 D CB 0.386 41.184 40.800 -0.003 0.000 1.134 42 D HN 0.512 nan 8.370 nan 0.000 0.583 43 R N -0.433 120.055 120.500 -0.019 0.000 2.096 43 R HA -0.101 4.239 4.340 0.000 0.000 0.240 43 R C 1.783 178.063 176.300 -0.034 0.000 1.139 43 R CA 1.746 57.831 56.100 -0.024 0.000 0.952 43 R CB -1.087 29.211 30.300 -0.003 0.000 0.854 43 R HN 0.693 nan 8.270 nan 0.000 0.436 44 G N -1.510 107.282 108.800 -0.013 0.000 3.181 44 G HA2 0.200 4.160 3.960 0.000 0.000 0.219 44 G HA3 0.200 4.160 3.960 0.000 0.000 0.219 44 G C 0.748 175.658 174.900 0.015 0.000 1.182 44 G CA 0.450 45.547 45.100 -0.005 0.000 0.791 44 G HN 0.600 nan 8.290 nan 0.000 0.537 45 G N -0.354 108.447 108.800 0.002 0.000 2.157 45 G HA2 -0.259 3.701 3.960 0.000 0.000 0.248 45 G HA3 -0.259 3.701 3.960 0.000 0.000 0.248 45 G C 0.185 175.204 174.900 0.198 0.000 0.979 45 G CA -0.111 45.021 45.100 0.054 0.000 0.650 45 G HN 0.476 nan 8.290 nan 0.000 0.529 46 N N 0.507 119.271 118.700 0.107 0.000 2.492 46 N HA 0.441 5.181 4.740 0.000 0.000 0.289 46 N C 0.066 175.605 175.510 0.048 0.000 1.133 46 N CA -0.057 53.046 53.050 0.087 0.000 0.961 46 N CB 0.915 39.437 38.487 0.057 0.000 1.186 46 N HN 0.073 nan 8.380 nan 0.000 0.493 47 T N 1.587 116.160 114.554 0.031 0.000 2.853 47 T HA 0.114 4.464 4.350 0.000 0.000 0.298 47 T C 1.549 176.250 174.700 0.001 0.000 0.978 47 T CA 0.078 62.184 62.100 0.008 0.000 1.152 47 T CB 0.495 69.362 68.868 -0.001 0.000 0.914 47 T HN 0.286 nan 8.240 nan 0.000 0.539 48 L N 2.991 124.207 121.223 -0.011 0.000 2.433 48 L HA 0.529 4.869 4.340 0.000 0.000 0.200 48 L C 0.224 177.094 176.870 -0.000 0.000 1.059 48 L CA 0.358 55.195 54.840 -0.005 0.000 0.835 48 L CB 0.378 42.431 42.059 -0.010 0.000 1.076 48 L HN 0.447 nan 8.230 nan 0.000 0.481 49 L N 0.296 121.510 121.223 -0.016 0.000 2.588 49 L HA 0.508 4.848 4.340 0.000 0.000 0.263 49 L C -1.768 175.084 176.870 -0.029 0.000 0.935 49 L CA -0.287 54.557 54.840 0.006 0.000 0.891 49 L CB 2.296 44.386 42.059 0.051 0.000 1.318 49 L HN -0.118 nan 8.230 nan 0.000 0.409 50 I N 4.137 124.709 120.570 0.004 0.000 2.582 50 I HA 0.489 4.659 4.170 0.000 0.000 0.292 50 I C -1.051 175.100 176.117 0.056 0.000 1.066 50 I CA -0.474 60.828 61.300 0.003 0.000 1.053 50 I CB 2.220 40.217 38.000 -0.004 0.000 1.241 50 I HN 0.630 nan 8.210 nan 0.000 0.421 51 Q N 5.475 125.333 119.800 0.095 0.000 2.289 51 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 51 Q C -1.352 174.706 176.000 0.098 0.000 1.038 51 Q CA -0.869 55.000 55.803 0.109 0.000 0.812 51 Q CB 3.087 31.925 28.738 0.165 0.000 1.300 51 Q HN 0.619 nan 8.270 nan 0.000 0.427 52 R N 4.330 124.869 120.500 0.065 0.000 2.437 52 R HA 0.469 4.809 4.340 0.000 0.000 0.310 52 R C -0.698 175.623 176.300 0.034 0.000 0.955 52 R CA -0.398 55.733 56.100 0.052 0.000 0.851 52 R CB 1.104 31.430 30.300 0.045 0.000 1.161 52 R HN 0.645 nan 8.270 nan 0.000 0.446 53 M N 3.290 122.902 119.600 0.021 0.000 2.248 53 M HA -0.010 4.471 4.480 0.000 0.000 0.337 53 M C 0.669 176.967 176.300 -0.002 0.000 1.121 53 M CA 0.231 55.532 55.300 0.001 0.000 1.155 53 M CB 0.736 33.325 32.600 -0.018 0.000 1.514 53 M HN 0.655 nan 8.290 nan 0.000 0.452 54 D N 1.287 121.686 120.400 -0.002 0.000 2.221 54 D HA -0.160 4.480 4.640 0.000 0.000 0.204 54 D C 0.988 177.290 176.300 0.004 0.000 0.982 54 D CA 1.358 55.360 54.000 0.005 0.000 0.857 54 D CB 0.041 40.843 40.800 0.004 0.000 0.934 54 D HN 0.556 nan 8.370 nan 0.000 0.475 55 E N 0.327 120.518 120.200 -0.016 0.000 2.472 55 E HA 0.180 4.530 4.350 0.000 0.000 0.196 55 E C 0.664 177.223 176.600 -0.070 0.000 1.033 55 E CA -0.105 56.279 56.400 -0.026 0.000 0.886 55 E CB 0.288 29.963 29.700 -0.042 0.000 0.944 55 E HN 0.119 nan 8.360 nan 0.000 0.492 56 A N 1.475 124.248 122.820 -0.078 0.000 2.511 56 A HA 0.166 4.486 4.320 0.000 0.000 0.242 56 A C -0.199 177.385 177.584 -0.000 0.000 1.069 56 A CA -0.302 51.654 52.037 -0.136 0.000 0.763 56 A CB -0.305 18.654 19.000 -0.069 0.000 1.001 56 A HN -0.063 nan 8.150 nan 0.000 0.498 57 F N 1.992 121.955 119.950 0.021 0.000 2.623 57 F HA 0.064 4.591 4.527 0.000 0.000 0.383 57 F C 1.906 177.718 175.800 0.020 0.000 1.077 57 F CA 0.416 58.426 58.000 0.017 0.000 1.268 57 F CB 0.009 39.019 39.000 0.016 0.000 1.053 57 F HN 0.493 nan 8.300 nan 0.000 0.571 58 V N 0.551 120.589 119.914 0.207 0.000 2.594 58 V HA -0.207 3.913 4.120 0.000 0.000 0.253 58 V C 1.654 177.810 176.094 0.104 0.000 1.069 58 V CA 1.850 64.221 62.300 0.119 0.000 1.082 58 V CB -1.096 30.772 31.823 0.075 0.000 0.680 58 V HN 0.758 nan 8.190 nan 0.000 0.469 59 S N 0.173 115.940 115.700 0.112 0.000 2.595 59 S HA -0.027 4.443 4.470 0.000 0.000 0.235 59 S C 1.755 176.430 174.600 0.124 0.000 0.974 59 S CA 1.086 59.339 58.200 0.089 0.000 0.942 59 S CB -0.413 62.816 63.200 0.048 0.000 0.766 59 S HN 0.643 nan 8.310 nan 0.000 0.536 60 S N 0.681 116.480 115.700 0.165 0.000 2.528 60 S HA 0.058 4.528 4.470 0.000 0.000 0.219 60 S C 1.841 176.502 174.600 0.102 0.000 0.985 60 S CA 0.295 58.589 58.200 0.156 0.000 0.914 60 S CB -0.517 62.785 63.200 0.170 0.000 0.776 60 S HN 0.718 nan 8.310 nan 0.000 0.526 61 C N 1.594 120.942 119.300 0.079 0.000 2.413 61 C HA -0.122 4.338 4.460 0.000 0.000 0.278 61 C C 2.498 177.509 174.990 0.034 0.000 1.224 61 C CA 0.823 59.871 59.018 0.050 0.000 1.732 61 C CB -1.264 26.499 27.740 0.039 0.000 2.050 61 C HN 0.625 nan 8.230 nan 0.000 0.463 62 D N 0.780 121.200 120.400 0.032 0.000 2.106 62 D HA -0.143 4.497 4.640 0.000 0.000 0.191 62 D C 1.837 178.150 176.300 0.021 0.000 0.997 62 D CA 1.605 55.613 54.000 0.013 0.000 0.834 62 D CB -0.177 40.633 40.800 0.015 0.000 0.956 62 D HN 0.503 nan 8.370 nan 0.000 0.448 63 I N -0.280 120.326 120.570 0.060 0.000 2.252 63 I HA -0.210 3.960 4.170 0.000 0.000 0.245 63 I C 2.523 178.680 176.117 0.067 0.000 1.102 63 I CA 0.890 62.239 61.300 0.081 0.000 1.385 63 I CB -0.689 37.414 38.000 0.172 0.000 1.064 63 I HN 0.061 nan 8.210 nan 0.000 0.414 64 S N 1.599 117.339 115.700 0.068 0.000 2.365 64 S HA -0.234 4.236 4.470 0.000 0.000 0.225 64 S C 2.081 176.682 174.600 0.002 0.000 1.039 64 S CA 1.750 59.975 58.200 0.041 0.000 1.033 64 S CB -0.425 62.796 63.200 0.035 0.000 0.887 64 S HN 0.368 nan 8.310 nan 0.000 0.447 65 L N 2.373 123.595 121.223 -0.002 0.000 2.046 65 L HA -0.000 4.340 4.340 0.000 0.000 0.208 65 L C 1.889 178.784 176.870 0.042 0.000 1.077 65 L CA 1.993 56.829 54.840 -0.006 0.000 0.747 65 L CB -1.028 41.019 42.059 -0.020 0.000 0.896 65 L HN 0.263 nan 8.230 nan 0.000 0.432 66 N N -0.136 118.584 118.700 0.034 0.000 2.216 66 N HA -0.149 4.591 4.740 0.000 0.000 0.183 66 N C 1.769 177.356 175.510 0.129 0.000 1.017 66 N CA 1.105 54.201 53.050 0.077 0.000 0.861 66 N CB -0.170 38.312 38.487 -0.008 0.000 0.986 66 N HN 0.370 nan 8.380 nan 0.000 0.428 67 K N 0.766 121.197 120.400 0.052 0.000 2.044 67 K HA -0.064 4.256 4.320 0.000 0.000 0.210 67 K C 1.950 178.570 176.600 0.033 0.000 1.049 67 K CA 1.530 57.834 56.287 0.028 0.000 0.927 67 K CB -0.169 32.349 32.500 0.030 0.000 0.713 67 K HN 0.152 nan 8.250 nan 0.000 0.443 68 A N -0.097 122.739 122.820 0.028 0.000 1.969 68 A HA -0.182 4.138 4.320 0.000 0.000 0.218 68 A C 1.890 179.495 177.584 0.035 0.000 1.169 68 A CA 1.258 53.290 52.037 -0.008 0.000 0.635 68 A CB -0.709 18.257 19.000 -0.056 0.000 0.810 68 A HN 0.638 nan 8.150 nan 0.000 0.445 69 W N 1.005 122.259 121.300 -0.077 0.000 2.443 69 W HA -0.070 4.591 4.660 0.000 0.000 0.296 69 W C 2.248 178.729 176.519 -0.063 0.000 1.202 69 W CA 1.602 58.907 57.345 -0.067 0.000 1.312 69 W CB -0.126 29.298 29.460 -0.060 0.000 1.120 69 W HN 0.270 nan 8.180 nan 0.000 0.536 70 S N 0.694 116.430 115.700 0.060 0.000 2.383 70 S HA -0.146 4.324 4.470 0.000 0.000 0.227 70 S C 1.991 176.470 174.600 -0.202 0.000 1.026 70 S CA 1.388 59.515 58.200 -0.120 0.000 0.981 70 S CB -0.979 62.239 63.200 0.031 0.000 0.818 70 S HN 0.373 nan 8.310 nan 0.000 0.472 71 A N 0.155 122.898 122.820 -0.128 0.000 1.969 71 A HA -0.123 4.197 4.320 0.000 0.000 0.218 71 A C 2.369 179.857 177.584 -0.161 0.000 1.169 71 A CA 1.350 53.315 52.037 -0.120 0.000 0.635 71 A CB -1.196 17.764 19.000 -0.067 0.000 0.810 71 A HN 0.606 nan 8.150 nan 0.000 0.445 72 C N -1.159 118.015 119.300 -0.209 0.000 2.466 72 C HA 0.010 4.470 4.460 0.000 0.000 0.278 72 C C 3.135 177.927 174.990 -0.329 0.000 1.288 72 C CA 1.488 60.363 59.018 -0.238 0.000 1.722 72 C CB -1.111 26.489 27.740 -0.233 0.000 2.017 72 C HN 0.555 nan 8.230 nan 0.000 0.488 73 S N 0.602 115.981 115.700 -0.535 0.000 2.343 73 S HA -0.029 4.441 4.470 0.000 0.000 0.219 73 S C 1.504 175.893 174.600 -0.353 0.000 1.033 73 S CA 1.457 59.288 58.200 -0.616 0.000 1.014 73 S CB -0.343 62.192 63.200 -1.108 0.000 0.915 73 S HN 0.634 nan 8.310 nan 0.000 0.435 74 L N 0.844 121.893 121.223 -0.289 0.000 2.591 74 L HA 0.172 4.512 4.340 0.000 0.000 0.228 74 L C -0.029 176.757 176.870 -0.140 0.000 1.133 74 L CA 0.143 54.873 54.840 -0.184 0.000 0.880 74 L CB -0.332 41.638 42.059 -0.149 0.000 1.033 74 L HN 0.260 nan 8.230 nan 0.000 0.450 75 K N 1.700 122.013 120.400 -0.145 0.000 3.451 75 K HA -0.246 4.074 4.320 0.000 0.000 0.273 75 K C -0.045 176.503 176.600 -0.086 0.000 0.944 75 K CA 0.590 56.814 56.287 -0.106 0.000 0.734 75 K CB -1.402 31.046 32.500 -0.086 0.000 1.437 75 K HN 0.658 nan 8.250 nan 0.000 0.454 76 Q N -1.874 117.870 119.800 -0.093 0.000 2.943 76 Q HA 0.460 4.800 4.340 0.000 0.000 0.305 76 Q C -0.827 175.114 176.000 -0.098 0.000 0.873 76 Q CA -0.822 54.925 55.803 -0.093 0.000 0.773 76 Q CB 0.702 29.376 28.738 -0.107 0.000 1.501 76 Q HN 0.137 nan 8.270 nan 0.000 0.442 77 G N -0.075 108.644 108.800 -0.134 0.000 2.420 77 G HA2 0.382 4.342 3.960 0.000 0.000 0.284 77 G HA3 0.382 4.342 3.960 0.000 0.000 0.284 77 G C 0.892 175.702 174.900 -0.150 0.000 1.177 77 G CA 0.099 45.138 45.100 -0.102 0.000 0.841 77 G HN 0.746 nan 8.290 nan 0.000 0.527 78 T N -1.253 113.290 114.554 -0.018 0.000 2.977 78 T HA -0.205 4.145 4.350 0.000 0.000 0.271 78 T C 1.848 176.562 174.700 0.022 0.000 1.105 78 T CA 1.793 63.880 62.100 -0.021 0.000 1.116 78 T CB -0.425 68.431 68.868 -0.019 0.000 0.878 78 T HN 0.768 nan 8.240 nan 0.000 0.509 79 H N 1.273 120.363 119.070 0.034 0.000 2.462 79 H HA 0.125 4.681 4.556 0.000 0.000 0.292 79 H C 1.470 176.820 175.328 0.038 0.000 1.049 79 H CA 1.246 57.326 56.048 0.054 0.000 1.334 79 H CB -0.457 29.342 29.762 0.062 0.000 1.404 79 H HN 0.532 nan 8.280 nan 0.000 0.544 80 E N 1.340 121.235 120.200 -0.507 0.000 2.478 80 E HA -0.000 4.350 4.350 0.000 0.000 0.198 80 E C 2.120 178.646 176.600 -0.123 0.000 1.046 80 E CA 0.710 56.923 56.400 -0.311 0.000 0.870 80 E CB 0.110 29.599 29.700 -0.351 0.000 0.818 80 E HN 0.712 nan 8.360 nan 0.000 0.527 81 I N -2.646 117.874 120.570 -0.084 0.000 3.645 81 I HA 0.067 4.238 4.170 0.000 0.000 0.300 81 I C 1.482 177.603 176.117 0.007 0.000 1.260 81 I CA 0.401 61.679 61.300 -0.037 0.000 1.365 81 I CB -0.087 37.888 38.000 -0.043 0.000 1.077 81 I HN -0.184 nan 8.210 nan 0.000 0.439 82 T N 2.131 116.705 114.554 0.034 0.000 2.803 82 T HA -0.150 4.200 4.350 0.000 0.000 0.269 82 T C 2.134 176.875 174.700 0.067 0.000 1.052 82 T CA 2.244 64.388 62.100 0.073 0.000 1.136 82 T CB -0.258 68.683 68.868 0.121 0.000 0.864 82 T HN 0.717 nan 8.240 nan 0.000 0.467 83 S N 1.821 117.551 115.700 0.051 0.000 2.377 83 S HA 0.169 4.639 4.470 0.000 0.000 0.223 83 S C 2.507 177.130 174.600 0.038 0.000 1.030 83 S CA 0.684 58.910 58.200 0.043 0.000 0.970 83 S CB -0.714 62.507 63.200 0.035 0.000 0.830 83 S HN 0.471 nan 8.310 nan 0.000 0.473 84 A N 1.864 124.703 122.820 0.031 0.000 1.971 84 A HA -0.117 4.203 4.320 0.000 0.000 0.222 84 A C 2.351 179.972 177.584 0.060 0.000 1.182 84 A CA 2.291 54.348 52.037 0.033 0.000 0.649 84 A CB -1.216 17.795 19.000 0.017 0.000 0.818 84 A HN 1.309 nan 8.150 nan 0.000 0.458 85 V N -3.460 116.500 119.914 0.077 0.000 3.621 85 V HA 0.162 4.283 4.120 0.000 0.000 0.285 85 V C 0.297 176.516 176.094 0.209 0.000 1.346 85 V CA -0.313 62.064 62.300 0.128 0.000 1.104 85 V CB -0.497 31.382 31.823 0.093 0.000 0.913 85 V HN 0.447 nan 8.190 nan 0.000 0.432 86 Q N 1.650 121.524 119.800 0.122 0.000 2.454 86 Q HA 0.336 4.676 4.340 0.000 0.000 0.247 86 Q C -2.441 173.514 176.000 -0.074 0.000 1.028 86 Q CA -1.940 53.905 55.803 0.070 0.000 0.910 86 Q CB -0.157 28.590 28.738 0.015 0.000 1.276 86 Q HN 0.267 nan 8.270 nan 0.000 0.489 87 P HA -0.049 nan 4.420 nan 0.000 0.261 87 P C 0.570 177.609 177.300 -0.435 0.000 1.173 87 P CA 1.376 63.935 63.100 -0.903 0.000 0.760 87 P CB 0.186 31.528 31.700 -0.596 0.000 0.783 88 G N 0.930 109.492 108.800 -0.397 0.000 2.175 88 G HA2 -0.180 3.780 3.960 0.000 0.000 0.244 88 G HA3 -0.180 3.780 3.960 0.000 0.000 0.244 88 G C 0.028 174.883 174.900 -0.076 0.000 0.982 88 G CA -0.299 44.700 45.100 -0.168 0.000 0.641 88 G HN 0.530 nan 8.290 nan 0.000 0.527 89 Q N 0.060 119.831 119.800 -0.049 0.000 2.297 89 Q HA 0.632 4.972 4.340 0.000 0.000 0.269 89 Q C 1.610 177.648 176.000 0.062 0.000 1.051 89 Q CA 0.106 55.917 55.803 0.013 0.000 0.869 89 Q CB 1.456 30.207 28.738 0.022 0.000 1.346 89 Q HN 0.522 nan 8.270 nan 0.000 0.457 90 S N 0.335 116.065 115.700 0.050 0.000 2.399 90 S HA -0.080 4.390 4.470 0.000 0.000 0.231 90 S C 1.207 175.849 174.600 0.070 0.000 1.022 90 S CA 1.068 59.300 58.200 0.053 0.000 0.983 90 S CB -0.048 63.171 63.200 0.031 0.000 0.803 90 S HN 0.558 nan 8.310 nan 0.000 0.480 91 L N 0.827 122.095 121.223 0.076 0.000 2.928 91 L HA 0.401 4.742 4.340 0.000 0.000 0.246 91 L C -0.108 176.828 176.870 0.110 0.000 1.239 91 L CA -0.743 54.138 54.840 0.068 0.000 1.035 91 L CB -0.206 41.874 42.059 0.036 0.000 1.360 91 L HN 0.255 nan 8.230 nan 0.000 0.529 92 Y N 1.581 121.885 120.300 0.006 0.000 2.804 92 Y HA 0.228 4.779 4.550 0.000 0.000 0.338 92 Y C 1.253 177.158 175.900 0.009 0.000 1.252 92 Y CA 0.982 59.088 58.100 0.009 0.000 1.576 92 Y CB 0.214 38.680 38.460 0.010 0.000 1.223 92 Y HN 0.340 nan 8.280 nan 0.000 0.536 93 G N 3.985 112.596 108.800 -0.315 0.000 2.284 93 G HA2 -0.305 3.655 3.960 0.000 0.000 0.201 93 G HA3 -0.305 3.655 3.960 0.000 0.000 0.201 93 G C 0.714 175.525 174.900 -0.149 0.000 0.998 93 G CA 0.099 44.991 45.100 -0.346 0.000 0.651 93 G HN 0.776 nan 8.290 nan 0.000 0.489 94 L N 1.812 122.991 121.223 -0.074 0.000 2.187 94 L HA 0.001 4.341 4.340 0.000 0.000 0.213 94 L C 2.905 179.759 176.870 -0.027 0.000 1.100 94 L CA 2.864 57.684 54.840 -0.033 0.000 0.765 94 L CB -0.265 41.788 42.059 -0.008 0.000 0.904 94 L HN 0.582 nan 8.230 nan 0.000 0.437 95 Q N -0.816 118.960 119.800 -0.039 0.000 2.439 95 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 95 Q C 1.703 177.678 176.000 -0.042 0.000 0.978 95 Q CA 1.549 57.331 55.803 -0.034 0.000 0.897 95 Q CB -0.344 28.380 28.738 -0.023 0.000 0.956 95 Q HN 0.605 nan 8.270 nan 0.000 0.483 96 L N 1.476 122.663 121.223 -0.061 0.000 2.515 96 L HA 0.102 4.442 4.340 0.000 0.000 0.223 96 L C 1.303 178.148 176.870 -0.042 0.000 1.079 96 L CA 0.447 55.251 54.840 -0.060 0.000 0.857 96 L CB 0.108 42.114 42.059 -0.088 0.000 1.050 96 L HN 0.200 nan 8.230 nan 0.000 0.476 97 T N -2.186 112.351 114.554 -0.029 0.000 2.663 97 T HA -0.053 4.298 4.350 0.000 0.000 0.325 97 T C 0.796 175.497 174.700 0.002 0.000 1.059 97 T CA -0.253 61.842 62.100 -0.008 0.000 1.039 97 T CB 0.230 69.105 68.868 0.010 0.000 0.996 97 T HN 0.320 nan 8.240 nan 0.000 0.539 98 N N 0.795 119.501 118.700 0.011 0.000 2.725 98 N HA -0.198 4.542 4.740 0.000 0.000 0.251 98 N C -0.285 175.168 175.510 -0.094 0.000 1.031 98 N CA 1.095 54.143 53.050 -0.002 0.000 0.720 98 N CB -1.026 37.531 38.487 0.116 0.000 0.930 98 N HN 0.774 nan 8.380 nan 0.000 0.543 99 Q N -1.119 118.633 119.800 -0.080 0.000 2.416 99 Q HA -0.262 4.078 4.340 0.000 0.000 0.319 99 Q C 0.063 176.001 176.000 -0.103 0.000 1.318 99 Q CA 1.522 57.267 55.803 -0.097 0.000 0.915 99 Q CB -1.500 27.162 28.738 -0.126 0.000 1.184 99 Q HN 0.598 nan 8.270 nan 0.000 0.444 100 Q N -2.285 117.472 119.800 -0.071 0.000 2.435 100 Q HA -0.300 4.040 4.340 0.000 0.000 0.286 100 Q C 0.497 176.453 176.000 -0.074 0.000 1.229 100 Q CA 1.625 57.394 55.803 -0.057 0.000 0.884 100 Q CB -1.137 27.573 28.738 -0.046 0.000 1.245 100 Q HN 0.627 nan 8.270 nan 0.000 0.488 101 R N -0.460 119.976 120.500 -0.107 0.000 2.300 101 R HA 0.229 4.569 4.340 0.000 0.000 0.199 101 R C 0.080 176.423 176.300 0.072 0.000 0.920 101 R CA -0.012 55.994 56.100 -0.157 0.000 1.046 101 R CB 0.432 30.393 30.300 -0.565 0.000 0.984 101 R HN 0.315 nan 8.270 nan 0.000 0.493 102 I N 2.377 123.014 120.570 0.111 0.000 2.363 102 I HA 0.041 4.211 4.170 0.000 0.000 0.292 102 I C 0.005 176.101 176.117 -0.035 0.000 1.075 102 I CA 0.006 61.370 61.300 0.108 0.000 1.333 102 I CB 0.741 38.796 38.000 0.091 0.000 1.415 102 I HN -0.141 nan 8.210 nan 0.000 0.502 103 I N 7.980 128.498 120.570 -0.086 0.000 2.365 103 I HA 0.178 4.348 4.170 0.000 0.000 0.291 103 I C 0.668 176.586 176.117 -0.332 0.000 1.004 103 I CA -0.211 60.908 61.300 -0.301 0.000 1.311 103 I CB 1.295 39.113 38.000 -0.302 0.000 1.401 103 I HN 0.559 nan 8.210 nan 0.000 0.491 104 I N 3.900 124.177 120.570 -0.488 0.000 3.569 104 I HA 0.359 4.529 4.170 0.000 0.000 0.334 104 I C -0.724 175.340 176.117 -0.089 0.000 1.570 104 I CA -0.345 60.831 61.300 -0.206 0.000 1.082 104 I CB -0.178 37.783 38.000 -0.065 0.000 1.323 104 I HN 0.238 nan 8.210 nan 0.000 0.489 105 F N -0.991 119.000 119.950 0.068 0.000 2.613 105 F HA 0.925 5.452 4.527 0.000 0.000 0.310 105 F C 0.668 176.526 175.800 0.097 0.000 1.085 105 F CA -1.816 56.232 58.000 0.079 0.000 0.945 105 F CB -0.029 39.012 39.000 0.068 0.000 1.298 105 F HN 0.003 nan 8.300 nan 0.000 0.455 106 G N -0.143 108.871 108.800 0.357 0.000 2.568 106 G HA2 0.397 4.357 3.960 0.000 0.000 0.231 106 G HA3 0.397 4.357 3.960 0.000 0.000 0.231 106 G C 0.753 175.805 174.900 0.252 0.000 1.261 106 G CA 0.215 45.485 45.100 0.283 0.000 0.855 106 G HN 2.018 nan 8.290 nan 0.000 0.576 107 G N -0.608 108.304 108.800 0.187 0.000 2.425 107 G HA2 0.257 4.217 3.960 0.000 0.000 0.177 107 G HA3 0.257 4.217 3.960 0.000 0.000 0.177 107 G C 0.487 175.457 174.900 0.117 0.000 0.999 107 G CA 0.304 45.494 45.100 0.150 0.000 0.723 107 G HN 1.632 nan 8.290 nan 0.000 0.491 108 G N -0.007 108.856 108.800 0.104 0.000 2.416 108 G HA2 0.753 4.713 3.960 0.000 0.000 0.329 108 G HA3 0.753 4.713 3.960 0.000 0.000 0.329 108 G C -0.831 174.109 174.900 0.065 0.000 1.173 108 G CA -0.720 44.414 45.100 0.057 0.000 0.929 108 G HN 0.646 nan 8.290 nan 0.000 0.475 109 L N 2.197 123.440 121.223 0.033 0.000 2.472 109 L HA 0.394 4.734 4.340 0.000 0.000 0.260 109 L C -2.552 174.307 176.870 -0.017 0.000 0.963 109 L CA -2.088 52.772 54.840 0.034 0.000 0.829 109 L CB 3.376 45.479 42.059 0.073 0.000 1.348 109 L HN 0.328 nan 8.230 nan 0.000 0.408 110 P HA 0.104 nan 4.420 nan 0.000 0.272 110 P C -0.699 176.560 177.300 -0.068 0.000 1.223 110 P CA -0.338 62.725 63.100 -0.061 0.000 0.784 110 P CB 0.733 32.401 31.700 -0.053 0.000 0.923 111 V N 3.874 123.712 119.914 -0.127 0.000 2.299 111 V HA 0.145 4.265 4.120 0.000 0.000 0.255 111 V C 0.593 176.656 176.094 -0.051 0.000 1.100 111 V CA -0.226 61.960 62.300 -0.189 0.000 0.938 111 V CB -0.870 30.670 31.823 -0.471 0.000 1.139 111 V HN 0.369 nan 8.190 nan 0.000 0.490 112 I N 5.622 126.216 120.570 0.040 0.000 2.517 112 I HA 0.207 4.377 4.170 0.000 0.000 0.285 112 I C -0.289 176.006 176.117 0.297 0.000 1.106 112 I CA 0.579 61.952 61.300 0.121 0.000 1.402 112 I CB 0.067 38.126 38.000 0.098 0.000 1.399 112 I HN 0.445 nan 8.210 nan 0.000 0.535 113 F N 7.432 127.441 119.950 0.098 0.000 2.579 113 F HA 0.396 4.923 4.527 0.000 0.000 0.325 113 F C 0.194 176.048 175.800 0.089 0.000 1.162 113 F CA -1.082 57.015 58.000 0.162 0.000 0.946 113 F CB 0.678 39.840 39.000 0.270 0.000 1.211 113 F HN 0.534 nan 8.300 nan 0.000 0.447 114 N N 4.194 122.727 118.700 -0.280 0.000 2.862 114 N HA -0.173 4.567 4.740 0.000 0.000 0.248 114 N C -0.122 175.303 175.510 -0.141 0.000 1.116 114 N CA 1.201 54.033 53.050 -0.363 0.000 0.727 114 N CB -0.721 37.419 38.487 -0.579 0.000 1.083 114 N HN 0.823 nan 8.380 nan 0.000 0.555 115 E N -1.924 118.242 120.200 -0.056 0.000 2.883 115 E HA -0.271 4.079 4.350 0.000 0.000 0.271 115 E C 0.030 176.621 176.600 -0.015 0.000 1.049 115 E CA 1.182 57.569 56.400 -0.022 0.000 0.817 115 E CB -1.121 28.562 29.700 -0.029 0.000 1.407 115 E HN 0.686 nan 8.360 nan 0.000 0.434 116 Q N -0.578 119.220 119.800 -0.003 0.000 2.297 116 Q HA 0.513 4.853 4.340 0.000 0.000 0.269 116 Q C -0.158 175.859 176.000 0.029 0.000 1.051 116 Q CA -0.789 55.019 55.803 0.009 0.000 0.869 116 Q CB 2.150 30.896 28.738 0.013 0.000 1.346 116 Q HN -0.050 nan 8.270 nan 0.000 0.457 117 V N 3.421 123.339 119.914 0.006 0.000 2.353 117 V HA 0.099 4.219 4.120 0.000 0.000 0.264 117 V C 0.849 176.942 176.094 -0.003 0.000 1.049 117 V CA 0.134 62.431 62.300 -0.005 0.000 0.896 117 V CB 0.036 31.835 31.823 -0.041 0.000 1.025 117 V HN 0.706 nan 8.190 nan 0.000 0.475 118 I N 1.858 122.437 120.570 0.015 0.000 3.883 118 I HA 0.720 4.890 4.170 0.000 0.000 0.326 118 I C 0.776 176.867 176.117 -0.044 0.000 1.283 118 I CA 0.488 61.800 61.300 0.021 0.000 1.161 118 I CB 0.060 38.134 38.000 0.124 0.000 1.012 118 I HN 0.673 nan 8.210 nan 0.000 0.421 119 G N 0.900 109.651 108.800 -0.081 0.000 2.332 119 G HA2 0.543 4.503 3.960 0.000 0.000 0.265 119 G HA3 0.543 4.503 3.960 0.000 0.000 0.265 119 G C -1.720 173.103 174.900 -0.128 0.000 1.329 119 G CA -0.199 44.838 45.100 -0.104 0.000 0.949 119 G HN 0.787 nan 8.290 nan 0.000 0.476 120 A N -1.805 120.934 122.820 -0.135 0.000 2.601 120 A HA 0.971 5.291 4.320 0.000 0.000 0.291 120 A C -0.580 176.918 177.584 -0.144 0.000 1.075 120 A CA 0.271 52.230 52.037 -0.129 0.000 0.671 120 A CB 1.078 20.013 19.000 -0.108 0.000 1.277 120 A HN 2.360 nan 8.150 nan 0.000 0.417 121 V N -1.553 118.286 119.914 -0.125 0.000 2.919 121 V HA 1.030 5.150 4.120 0.000 0.000 0.316 121 V C 0.129 176.151 176.094 -0.120 0.000 1.077 121 V CA -0.055 62.140 62.300 -0.175 0.000 0.977 121 V CB 1.569 33.344 31.823 -0.079 0.000 1.039 121 V HN 2.068 nan 8.190 nan 0.000 0.441 122 G N 1.013 109.704 108.800 -0.181 0.000 2.701 122 G HA2 0.641 4.602 3.960 0.000 0.000 0.300 122 G HA3 0.641 4.602 3.960 0.000 0.000 0.300 122 G C -1.651 173.234 174.900 -0.025 0.000 1.410 122 G CA -0.618 44.445 45.100 -0.062 0.000 1.014 122 G HN 1.059 nan 8.290 nan 0.000 0.509 123 V N 0.877 120.838 119.914 0.079 0.000 2.588 123 V HA 0.821 4.941 4.120 0.000 0.000 0.304 123 V C -0.098 176.072 176.094 0.126 0.000 1.042 123 V CA -0.725 61.656 62.300 0.134 0.000 0.877 123 V CB 1.565 33.492 31.823 0.173 0.000 0.996 123 V HN 0.897 nan 8.190 nan 0.000 0.425 124 S N 2.441 118.211 115.700 0.117 0.000 2.564 124 S HA 0.890 5.360 4.470 0.000 0.000 0.274 124 S C 0.331 174.978 174.600 0.077 0.000 1.124 124 S CA 0.634 58.911 58.200 0.128 0.000 0.869 124 S CB 1.975 65.273 63.200 0.163 0.000 1.105 124 S HN 1.569 nan 8.310 nan 0.000 0.472 125 G N 2.349 111.184 108.800 0.057 0.000 4.220 125 G HA2 0.144 4.104 3.960 0.000 0.000 0.197 125 G HA3 0.144 4.104 3.960 0.000 0.000 0.197 125 G C 0.566 175.360 174.900 -0.177 0.000 1.518 125 G CA 0.430 45.470 45.100 -0.099 0.000 0.955 125 G HN 1.303 nan 8.290 nan 0.000 0.353 126 G N 0.274 109.027 108.800 -0.079 0.000 2.782 126 G HA2 0.616 4.576 3.960 0.000 0.000 0.201 126 G HA3 0.616 4.576 3.960 0.000 0.000 0.201 126 G C 0.752 175.656 174.900 0.007 0.000 1.374 126 G CA 1.062 46.129 45.100 -0.056 0.000 1.039 126 G HN 1.332 nan 8.290 nan 0.000 0.576 127 T N -2.267 112.288 114.554 0.002 0.000 2.724 127 T HA 0.062 4.412 4.350 0.000 0.000 0.324 127 T C 1.533 176.232 174.700 -0.001 0.000 1.071 127 T CA 0.165 62.264 62.100 -0.002 0.000 1.061 127 T CB 0.836 69.702 68.868 -0.004 0.000 0.990 127 T HN 0.219 nan 8.240 nan 0.000 0.543 128 V N 1.653 121.559 119.914 -0.014 0.000 2.332 128 V HA -0.125 3.995 4.120 0.000 0.000 0.248 128 V C 2.812 178.924 176.094 0.030 0.000 1.055 128 V CA 2.319 64.632 62.300 0.021 0.000 1.038 128 V CB -1.045 30.792 31.823 0.024 0.000 0.651 128 V HN 0.906 nan 8.190 nan 0.000 0.450 129 E N -0.504 119.701 120.200 0.008 0.000 2.152 129 E HA -0.171 4.179 4.350 0.000 0.000 0.192 129 E C 2.285 178.883 176.600 -0.004 0.000 0.983 129 E CA 0.788 57.184 56.400 -0.006 0.000 0.818 129 E CB -0.197 29.497 29.700 -0.010 0.000 0.758 129 E HN 0.626 nan 8.360 nan 0.000 0.467 130 Q N 0.314 120.115 119.800 0.001 0.000 2.124 130 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 130 Q C 1.336 177.345 176.000 0.015 0.000 0.977 130 Q CA 1.228 57.032 55.803 0.001 0.000 0.850 130 Q CB 0.059 28.793 28.738 -0.006 0.000 0.901 130 Q HN 0.287 nan 8.270 nan 0.000 0.429 131 D N 0.344 120.763 120.400 0.032 0.000 2.084 131 D HA -0.163 4.477 4.640 0.000 0.000 0.196 131 D C 1.806 178.144 176.300 0.063 0.000 0.985 131 D CA 1.021 55.058 54.000 0.062 0.000 0.826 131 D CB -0.119 40.739 40.800 0.096 0.000 0.978 131 D HN 0.215 nan 8.370 nan 0.000 0.456 132 Q N 0.358 120.184 119.800 0.042 0.000 2.061 132 Q HA -0.135 4.205 4.340 0.000 0.000 0.204 132 Q C 2.421 178.423 176.000 0.004 0.000 0.984 132 Q CA 0.978 56.788 55.803 0.012 0.000 0.846 132 Q CB -0.189 28.515 28.738 -0.058 0.000 0.902 132 Q HN 0.283 nan 8.270 nan 0.000 0.421 133 L N -0.088 121.133 121.223 -0.002 0.000 2.042 133 L HA -0.205 4.135 4.340 0.000 0.000 0.210 133 L C 2.018 178.897 176.870 0.016 0.000 1.076 133 L CA 1.286 56.126 54.840 -0.000 0.000 0.749 133 L CB -0.163 41.893 42.059 -0.006 0.000 0.893 133 L HN 0.316 nan 8.230 nan 0.000 0.432 134 L N -0.138 121.101 121.223 0.026 0.000 2.109 134 L HA -0.122 4.218 4.340 0.000 0.000 0.207 134 L C 2.925 179.838 176.870 0.072 0.000 1.086 134 L CA 0.946 55.804 54.840 0.031 0.000 0.760 134 L CB -0.721 41.357 42.059 0.032 0.000 0.910 134 L HN 0.384 nan 8.230 nan 0.000 0.437 135 A N -0.253 122.629 122.820 0.103 0.000 1.892 135 A HA -0.334 3.987 4.320 0.000 0.000 0.218 135 A C 2.190 179.837 177.584 0.104 0.000 1.188 135 A CA 2.241 54.358 52.037 0.134 0.000 0.631 135 A CB -0.589 18.478 19.000 0.111 0.000 0.822 135 A HN 0.414 nan 8.150 nan 0.000 0.447 136 Q N -0.299 119.541 119.800 0.067 0.000 2.079 136 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 136 Q C 2.142 178.176 176.000 0.057 0.000 0.974 136 Q CA 1.957 57.794 55.803 0.058 0.000 0.840 136 Q CB -0.972 27.787 28.738 0.035 0.000 0.898 136 Q HN 0.786 nan 8.270 nan 0.000 0.430 137 C N -0.132 119.192 119.300 0.040 0.000 2.422 137 C HA 0.170 4.630 4.460 0.000 0.000 0.286 137 C C 2.437 177.444 174.990 0.028 0.000 1.412 137 C CA 0.749 59.781 59.018 0.023 0.000 1.786 137 C CB -1.368 26.371 27.740 -0.002 0.000 1.835 137 C HN 0.548 nan 8.230 nan 0.000 0.533 138 A N 1.041 123.897 122.820 0.059 0.000 1.872 138 A HA 0.080 4.400 4.320 0.000 0.000 0.214 138 A C 2.338 180.004 177.584 0.137 0.000 1.187 138 A CA 1.645 53.741 52.037 0.099 0.000 0.614 138 A CB -0.630 18.527 19.000 0.261 0.000 0.826 138 A HN 0.652 nan 8.150 nan 0.000 0.442 139 L N -0.453 120.846 121.223 0.127 0.000 2.027 139 L HA -0.170 4.170 4.340 0.000 0.000 0.206 139 L C 2.142 179.119 176.870 0.178 0.000 1.074 139 L CA 1.460 56.392 54.840 0.153 0.000 0.745 139 L CB -0.872 41.255 42.059 0.112 0.000 0.898 139 L HN 0.333 nan 8.230 nan 0.000 0.433 140 D N -0.298 120.168 120.400 0.109 0.000 2.116 140 D HA -0.248 4.392 4.640 0.000 0.000 0.193 140 D C 2.198 178.537 176.300 0.065 0.000 0.998 140 D CA 1.582 55.628 54.000 0.077 0.000 0.836 140 D CB -0.600 40.228 40.800 0.046 0.000 0.951 140 D HN 0.406 nan 8.370 nan 0.000 0.449 141 C N 0.500 119.839 119.300 0.065 0.000 2.376 141 C HA -0.249 4.211 4.460 0.000 0.000 0.275 141 C C 2.643 177.671 174.990 0.062 0.000 1.200 141 C CA 0.810 59.857 59.018 0.048 0.000 1.756 141 C CB -1.595 26.169 27.740 0.040 0.000 2.050 141 C HN 0.323 nan 8.230 nan 0.000 0.460 142 F N 2.757 122.691 119.950 -0.026 0.000 2.161 142 F HA -0.116 4.411 4.527 0.000 0.000 0.300 142 F C 2.521 178.272 175.800 -0.081 0.000 1.089 142 F CA 2.295 60.260 58.000 -0.058 0.000 1.282 142 F CB -0.554 38.414 39.000 -0.054 0.000 1.010 142 F HN 0.394 nan 8.300 nan 0.000 0.485 143 S N -0.233 115.396 115.700 -0.117 0.000 2.474 143 S HA 0.069 4.539 4.470 0.000 0.000 0.235 143 S C 1.706 176.204 174.600 -0.170 0.000 0.997 143 S CA 0.567 58.667 58.200 -0.166 0.000 0.949 143 S CB -0.581 62.628 63.200 0.016 0.000 0.766 143 S HN 0.440 nan 8.310 nan 0.000 0.517 144 A N 0.565 123.301 122.820 -0.140 0.000 2.508 144 A HA 0.541 4.861 4.320 0.000 0.000 0.257 144 A C 0.493 178.004 177.584 -0.121 0.000 1.226 144 A CA -0.534 51.443 52.037 -0.100 0.000 0.947 144 A CB 0.002 18.970 19.000 -0.052 0.000 1.079 144 A HN 0.409 nan 8.150 nan 0.000 0.531 145 L N 0.751 121.856 121.223 -0.196 0.000 2.452 145 L HA 0.320 4.660 4.340 0.000 0.000 0.267 145 L C 0.274 177.012 176.870 -0.220 0.000 1.188 145 L CA -0.091 54.626 54.840 -0.205 0.000 0.821 145 L CB 0.361 42.261 42.059 -0.264 0.000 1.102 145 L HN 0.281 nan 8.230 nan 0.000 0.470 146 E N 0.000 120.114 120.200 -0.143 0.000 2.725 146 E HA 0.000 4.350 4.350 0.000 0.000 0.291 146 E CA 0.000 56.342 56.400 -0.097 0.000 0.976 146 E CB 0.000 29.668 29.700 -0.054 0.000 0.812 146 E HN 0.000 nan 8.360 nan 0.000 0.440