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 2iv1_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIQSQINRNI RLDLADAILL SKAKKDLSFA EIADGTGLAE AFVTAALLGQ DATA SEQUENCE QALPADAARL VGAKLDLDED SILLLQMIPL RGCIDDRIPT DPTMYQFYEM DATA SEQUENCE LQVYGTTLKA LVHEKFGDGI ISAINFKLDV KKVADPEGGE RAVITLDGKY DATA SEQUENCE LPTKPF 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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.602 32.600 0.004 0.000 1.302 2 I N 4.804 125.379 120.570 0.008 0.000 2.710 2 I HA 0.145 4.317 4.170 0.004 0.000 0.286 2 I C -0.628 175.494 176.117 0.008 0.000 1.181 2 I CA 0.597 61.903 61.300 0.010 0.000 1.430 2 I CB 0.291 38.297 38.000 0.010 0.000 1.367 2 I HN 0.603 nan 8.210 nan 0.000 0.577 3 Q N 6.111 125.917 119.800 0.009 0.000 2.375 3 Q HA 0.480 4.822 4.340 0.004 0.000 0.271 3 Q C -1.047 174.957 176.000 0.007 0.000 1.074 3 Q CA -0.716 55.091 55.803 0.007 0.000 0.808 3 Q CB 2.171 30.913 28.738 0.007 0.000 1.327 3 Q HN 0.752 nan 8.270 nan 0.000 0.441 4 S N 0.983 116.685 115.700 0.004 0.000 2.599 4 S HA 0.652 5.124 4.470 0.004 0.000 0.287 4 S C -0.520 174.080 174.600 0.000 0.000 1.105 4 S CA -0.875 57.327 58.200 0.003 0.000 0.899 4 S CB 2.410 65.612 63.200 0.003 0.000 1.100 4 S HN 0.365 nan 8.310 nan 0.000 0.482 5 Q N 0.790 120.589 119.800 -0.002 0.000 2.215 5 Q HA 0.522 4.865 4.340 0.004 0.000 0.256 5 Q C 0.557 176.555 176.000 -0.005 0.000 0.972 5 Q CA -0.566 55.235 55.803 -0.003 0.000 0.889 5 Q CB 1.804 30.539 28.738 -0.006 0.000 1.281 5 Q HN 0.934 nan 8.270 nan 0.000 0.456 6 I N -2.463 118.104 120.570 -0.005 0.000 4.439 6 I HA 0.358 4.531 4.170 0.004 0.000 0.331 6 I C 0.120 176.234 176.117 -0.006 0.000 1.345 6 I CA -0.209 61.088 61.300 -0.005 0.000 1.193 6 I CB 0.703 38.701 38.000 -0.004 0.000 1.221 6 I HN 0.222 nan 8.210 nan 0.000 0.429 7 N N 2.403 121.099 118.700 -0.006 0.000 2.531 7 N HA 0.262 5.005 4.740 0.004 0.000 0.268 7 N C 0.947 176.452 175.510 -0.008 0.000 1.023 7 N CA -0.760 52.286 53.050 -0.006 0.000 0.896 7 N CB 1.320 39.804 38.487 -0.005 0.000 1.233 7 N HN 0.315 nan 8.380 nan 0.000 0.512 8 R N 2.717 123.211 120.500 -0.010 0.000 2.200 8 R HA -0.064 4.279 4.340 0.004 0.000 0.234 8 R C 0.264 176.558 176.300 -0.010 0.000 1.127 8 R CA 1.016 57.108 56.100 -0.012 0.000 0.989 8 R CB -0.269 30.022 30.300 -0.015 0.000 0.869 8 R HN 0.335 nan 8.270 nan 0.000 0.459 9 N N 1.133 119.828 118.700 -0.008 0.000 2.289 9 N HA -0.087 4.656 4.740 0.004 0.000 0.184 9 N C 1.636 177.143 175.510 -0.005 0.000 1.016 9 N CA 0.988 54.034 53.050 -0.006 0.000 0.872 9 N CB -0.083 38.401 38.487 -0.005 0.000 0.973 9 N HN 0.249 nan 8.380 nan 0.000 0.433 10 I N 1.207 121.774 120.570 -0.005 0.000 2.113 10 I HA -0.182 3.990 4.170 0.004 0.000 0.238 10 I C 2.154 178.268 176.117 -0.004 0.000 1.070 10 I CA 1.136 62.433 61.300 -0.004 0.000 1.332 10 I CB -0.791 37.207 38.000 -0.004 0.000 1.044 10 I HN 0.097 nan 8.210 nan 0.000 0.402 11 R N 0.595 121.090 120.500 -0.007 0.000 2.115 11 R HA -0.028 4.315 4.340 0.004 0.000 0.230 11 R C 2.277 178.572 176.300 -0.008 0.000 1.111 11 R CA 0.810 56.904 56.100 -0.009 0.000 0.976 11 R CB -0.613 29.678 30.300 -0.016 0.000 0.870 11 R HN 0.418 nan 8.270 nan 0.000 0.445 12 L N 0.492 121.710 121.223 -0.008 0.000 2.109 12 L HA -0.145 4.197 4.340 0.004 0.000 0.207 12 L C 1.745 178.615 176.870 -0.000 0.000 1.086 12 L CA 1.059 55.895 54.840 -0.006 0.000 0.760 12 L CB -0.437 41.617 42.059 -0.008 0.000 0.910 12 L HN 0.027 nan 8.230 nan 0.000 0.437 13 D N 0.248 120.648 120.400 -0.000 0.000 2.117 13 D HA -0.182 4.461 4.640 0.004 0.000 0.197 13 D C 2.075 178.377 176.300 0.004 0.000 0.987 13 D CA 1.048 55.049 54.000 0.002 0.000 0.829 13 D CB -0.113 40.688 40.800 0.001 0.000 0.961 13 D HN 0.130 nan 8.370 nan 0.000 0.460 14 L N 1.034 122.259 121.223 0.003 0.000 2.046 14 L HA -0.088 4.255 4.340 0.004 0.000 0.208 14 L C 2.131 179.007 176.870 0.011 0.000 1.077 14 L CA 1.814 56.657 54.840 0.005 0.000 0.747 14 L CB -0.852 41.209 42.059 0.003 0.000 0.896 14 L HN -0.023 nan 8.230 nan 0.000 0.432 15 A N -0.547 122.280 122.820 0.011 0.000 1.892 15 A HA -0.267 4.056 4.320 0.004 0.000 0.218 15 A C 2.002 179.604 177.584 0.030 0.000 1.188 15 A CA 2.100 54.151 52.037 0.023 0.000 0.631 15 A CB -0.967 18.043 19.000 0.016 0.000 0.822 15 A HN 0.579 nan 8.150 nan 0.000 0.447 16 D N 0.018 120.430 120.400 0.020 0.000 2.117 16 D HA -0.071 4.572 4.640 0.004 0.000 0.197 16 D C 2.237 178.546 176.300 0.016 0.000 0.987 16 D CA 1.593 55.605 54.000 0.020 0.000 0.829 16 D CB -0.533 40.275 40.800 0.013 0.000 0.961 16 D HN 0.453 nan 8.370 nan 0.000 0.460 17 A N 0.771 123.598 122.820 0.011 0.000 1.902 17 A HA -0.122 4.201 4.320 0.004 0.000 0.217 17 A C 2.398 179.985 177.584 0.006 0.000 1.181 17 A CA 0.801 52.842 52.037 0.007 0.000 0.623 17 A CB -0.711 18.291 19.000 0.005 0.000 0.818 17 A HN 0.173 nan 8.150 nan 0.000 0.443 18 I N -0.252 120.325 120.570 0.013 0.000 2.226 18 I HA -0.273 3.900 4.170 0.004 0.000 0.245 18 I C 2.322 178.443 176.117 0.006 0.000 1.100 18 I CA 1.186 62.494 61.300 0.013 0.000 1.374 18 I CB -0.269 37.750 38.000 0.032 0.000 1.057 18 I HN 0.303 nan 8.210 nan 0.000 0.413 19 L N -0.317 120.919 121.223 0.023 0.000 2.131 19 L HA -0.214 4.129 4.340 0.004 0.000 0.210 19 L C 2.508 179.372 176.870 -0.010 0.000 1.092 19 L CA 0.779 55.628 54.840 0.016 0.000 0.759 19 L CB -0.482 41.609 42.059 0.053 0.000 0.903 19 L HN 0.304 nan 8.230 nan 0.000 0.435 20 L N -0.749 120.472 121.223 -0.004 0.000 2.027 20 L HA -0.169 4.174 4.340 0.004 0.000 0.206 20 L C 2.739 179.597 176.870 -0.020 0.000 1.074 20 L CA 1.916 56.750 54.840 -0.010 0.000 0.745 20 L CB -0.640 41.417 42.059 -0.004 0.000 0.898 20 L HN 0.139 nan 8.230 nan 0.000 0.433 21 S N -0.534 115.154 115.700 -0.020 0.000 2.365 21 S HA -0.327 4.145 4.470 0.004 0.000 0.225 21 S C 2.239 176.813 174.600 -0.044 0.000 1.039 21 S CA 2.001 60.185 58.200 -0.026 0.000 1.033 21 S CB -0.435 62.753 63.200 -0.020 0.000 0.887 21 S HN 0.548 nan 8.310 nan 0.000 0.447 22 K N 0.437 120.798 120.400 -0.065 0.000 2.063 22 K HA -0.100 4.222 4.320 0.004 0.000 0.208 22 K C 2.154 178.691 176.600 -0.104 0.000 1.048 22 K CA 1.407 57.627 56.287 -0.113 0.000 0.928 22 K CB -0.554 31.833 32.500 -0.188 0.000 0.713 22 K HN 0.419 nan 8.250 nan 0.000 0.442 23 A N 1.199 123.973 122.820 -0.077 0.000 1.898 23 A HA -0.135 4.188 4.320 0.004 0.000 0.216 23 A C 1.884 179.443 177.584 -0.043 0.000 1.181 23 A CA 1.573 53.575 52.037 -0.058 0.000 0.620 23 A CB -0.319 18.660 19.000 -0.036 0.000 0.819 23 A HN 0.323 nan 8.150 nan 0.000 0.442 24 K N -0.056 120.323 120.400 -0.035 0.000 2.097 24 K HA -0.115 4.207 4.320 0.004 0.000 0.206 24 K C 1.599 178.181 176.600 -0.030 0.000 1.049 24 K CA 1.627 57.898 56.287 -0.027 0.000 0.933 24 K CB -0.121 32.367 32.500 -0.021 0.000 0.717 24 K HN 0.403 nan 8.250 nan 0.000 0.442 25 K N 0.528 120.904 120.400 -0.039 0.000 2.444 25 K HA -0.041 4.282 4.320 0.004 0.000 0.193 25 K C -0.221 176.352 176.600 -0.045 0.000 1.024 25 K CA 0.286 56.550 56.287 -0.039 0.000 1.077 25 K CB 0.235 32.711 32.500 -0.041 0.000 0.833 25 K HN 0.032 nan 8.250 nan 0.000 0.517 26 D N 0.898 121.267 120.400 -0.053 0.000 2.689 26 D HA -0.161 4.481 4.640 0.004 0.000 0.237 26 D C -1.178 175.081 176.300 -0.069 0.000 1.148 26 D CA 0.390 54.357 54.000 -0.055 0.000 0.656 26 D CB -0.713 40.066 40.800 -0.036 0.000 1.050 26 D HN -0.066 nan 8.370 nan 0.000 0.426 27 L N 0.388 121.551 121.223 -0.101 0.000 2.399 27 L HA 0.571 4.913 4.340 0.004 0.000 0.265 27 L C 1.031 177.790 176.870 -0.186 0.000 1.089 27 L CA -0.526 54.241 54.840 -0.122 0.000 0.802 27 L CB 1.444 43.425 42.059 -0.130 0.000 1.180 27 L HN 0.273 nan 8.230 nan 0.000 0.454 28 S N 0.095 115.702 115.700 -0.155 0.000 2.638 28 S HA 0.456 4.929 4.470 0.004 0.000 0.298 28 S C 1.017 175.506 174.600 -0.185 0.000 1.111 28 S CA -0.509 57.593 58.200 -0.163 0.000 1.027 28 S CB 0.535 63.713 63.200 -0.037 0.000 1.064 28 S HN 0.379 nan 8.310 nan 0.000 0.525 29 F N 1.079 121.032 119.950 0.006 0.000 2.171 29 F HA -0.022 4.508 4.527 0.005 0.000 0.300 29 F C 2.815 178.621 175.800 0.009 0.000 1.090 29 F CA 1.361 59.364 58.000 0.005 0.000 1.293 29 F CB -0.639 38.363 39.000 0.003 0.000 1.013 29 F HN 0.793 nan 8.300 nan 0.000 0.486 30 A N 0.229 123.152 122.820 0.172 0.000 1.877 30 A HA -0.224 4.099 4.320 0.004 0.000 0.216 30 A C 2.064 179.686 177.584 0.064 0.000 1.186 30 A CA 1.939 54.037 52.037 0.102 0.000 0.620 30 A CB -0.785 18.259 19.000 0.075 0.000 0.822 30 A HN 0.430 nan 8.150 nan 0.000 0.443 31 E N -0.384 119.838 120.200 0.036 0.000 2.077 31 E HA -0.152 4.200 4.350 0.004 0.000 0.193 31 E C 1.865 178.476 176.600 0.020 0.000 0.989 31 E CA 1.284 57.693 56.400 0.015 0.000 0.800 31 E CB -0.317 29.377 29.700 -0.010 0.000 0.746 31 E HN 0.708 nan 8.360 nan 0.000 0.452 32 I N 1.059 121.642 120.570 0.022 0.000 2.286 32 I HA -0.242 3.931 4.170 0.004 0.000 0.248 32 I C 2.395 178.550 176.117 0.063 0.000 1.115 32 I CA 1.016 62.336 61.300 0.034 0.000 1.392 32 I CB -0.183 37.836 38.000 0.032 0.000 1.065 32 I HN 0.072 nan 8.210 nan 0.000 0.418 33 A N -0.408 122.464 122.820 0.086 0.000 2.119 33 A HA -0.133 4.190 4.320 0.004 0.000 0.216 33 A C 0.925 178.544 177.584 0.059 0.000 1.152 33 A CA 0.314 52.401 52.037 0.084 0.000 0.708 33 A CB -0.661 18.398 19.000 0.098 0.000 0.805 33 A HN 0.419 nan 8.150 nan 0.000 0.460 34 D N -1.332 119.096 120.400 0.047 0.000 2.458 34 D HA 0.375 5.017 4.640 0.004 0.000 0.243 34 D C 1.214 177.531 176.300 0.028 0.000 1.146 34 D CA 1.505 55.524 54.000 0.033 0.000 0.877 34 D CB 0.173 40.988 40.800 0.025 0.000 1.176 34 D HN 0.459 nan 8.370 nan 0.000 0.461 35 G N 2.480 111.294 108.800 0.023 0.000 2.176 35 G HA2 -0.291 3.672 3.960 0.004 0.000 0.232 35 G HA3 -0.291 3.672 3.960 0.004 0.000 0.232 35 G C 1.157 176.070 174.900 0.021 0.000 0.986 35 G CA 0.402 45.513 45.100 0.019 0.000 0.643 35 G HN 0.585 nan 8.290 nan 0.000 0.522 36 T N -0.269 114.303 114.554 0.029 0.000 3.037 36 T HA 0.408 4.761 4.350 0.004 0.000 0.252 36 T C 2.168 176.883 174.700 0.025 0.000 1.073 36 T CA 2.184 64.305 62.100 0.036 0.000 1.091 36 T CB -0.428 68.474 68.868 0.057 0.000 0.935 36 T HN 2.025 nan 8.240 nan 0.000 0.488 37 G N 1.137 109.947 108.800 0.017 0.000 2.168 37 G HA2 -0.215 3.747 3.960 0.004 0.000 0.263 37 G HA3 -0.215 3.747 3.960 0.004 0.000 0.263 37 G C 0.012 174.908 174.900 -0.007 0.000 0.977 37 G CA 0.469 45.571 45.100 0.002 0.000 0.659 37 G HN 0.539 nan 8.290 nan 0.000 0.533 38 L N 0.083 121.316 121.223 0.016 0.000 2.333 38 L HA 0.804 5.146 4.340 0.004 0.000 0.269 38 L C 0.980 177.882 176.870 0.053 0.000 1.010 38 L CA -0.842 54.009 54.840 0.017 0.000 0.818 38 L CB 1.843 43.944 42.059 0.069 0.000 1.306 38 L HN 0.243 nan 8.230 nan 0.000 0.430 39 A N 0.980 123.828 122.820 0.047 0.000 2.531 39 A HA 0.021 4.344 4.320 0.004 0.000 0.236 39 A C 1.184 178.828 177.584 0.100 0.000 1.062 39 A CA 0.043 52.117 52.037 0.060 0.000 0.760 39 A CB 0.184 19.208 19.000 0.039 0.000 0.995 39 A HN 0.977 nan 8.150 nan 0.000 0.501 40 E N 1.795 122.035 120.200 0.065 0.000 2.114 40 E HA -0.264 4.089 4.350 0.004 0.000 0.199 40 E C 2.061 178.679 176.600 0.030 0.000 1.008 40 E CA 1.692 58.129 56.400 0.061 0.000 0.810 40 E CB -0.137 29.593 29.700 0.049 0.000 0.739 40 E HN 0.837 nan 8.360 nan 0.000 0.456 41 A N 0.211 123.043 122.820 0.020 0.000 1.930 41 A HA -0.162 4.161 4.320 0.004 0.000 0.217 41 A C 1.945 179.533 177.584 0.006 0.000 1.175 41 A CA 1.142 53.167 52.037 -0.020 0.000 0.627 41 A CB -0.734 18.257 19.000 -0.016 0.000 0.815 41 A HN 0.467 nan 8.150 nan 0.000 0.443 42 F N 0.514 120.440 119.950 -0.040 0.000 2.113 42 F HA -0.124 4.406 4.527 0.005 0.000 0.297 42 F C 2.265 178.055 175.800 -0.017 0.000 1.103 42 F CA 1.928 59.913 58.000 -0.025 0.000 1.248 42 F CB -0.185 38.805 39.000 -0.017 0.000 0.999 42 F HN 0.028 nan 8.300 nan 0.000 0.475 43 V N -0.216 119.764 119.914 0.109 0.000 2.343 43 V HA -0.310 3.813 4.120 0.004 0.000 0.247 43 V C 2.302 178.369 176.094 -0.046 0.000 1.051 43 V CA 2.376 64.706 62.300 0.049 0.000 1.036 43 V CB -1.177 30.721 31.823 0.125 0.000 0.654 43 V HN 0.415 nan 8.190 nan 0.000 0.451 44 T N 0.615 115.131 114.554 -0.064 0.000 2.684 44 T HA -0.215 4.138 4.350 0.004 0.000 0.267 44 T C 2.083 176.655 174.700 -0.212 0.000 1.036 44 T CA 1.779 63.773 62.100 -0.176 0.000 1.148 44 T CB -0.513 68.117 68.868 -0.397 0.000 0.863 44 T HN 0.578 nan 8.240 nan 0.000 0.436 45 A N 1.472 124.148 122.820 -0.240 0.000 1.908 45 A HA 0.096 4.419 4.320 0.004 0.000 0.218 45 A C 2.657 180.091 177.584 -0.250 0.000 1.181 45 A CA 1.967 53.856 52.037 -0.246 0.000 0.627 45 A CB -1.156 17.686 19.000 -0.262 0.000 0.818 45 A HN 0.525 nan 8.150 nan 0.000 0.445 46 A N -0.005 122.622 122.820 -0.322 0.000 1.883 46 A HA -0.090 4.232 4.320 0.004 0.000 0.217 46 A C 2.153 179.671 177.584 -0.109 0.000 1.186 46 A CA 1.568 53.459 52.037 -0.242 0.000 0.624 46 A CB -0.731 18.116 19.000 -0.255 0.000 0.822 46 A HN 0.496 nan 8.150 nan 0.000 0.444 47 L N -0.708 120.481 121.223 -0.057 0.000 2.079 47 L HA -0.172 4.170 4.340 0.004 0.000 0.210 47 L C 1.907 178.777 176.870 0.000 0.000 1.081 47 L CA 1.006 55.854 54.840 0.013 0.000 0.752 47 L CB -0.581 41.545 42.059 0.111 0.000 0.896 47 L HN 0.354 nan 8.230 nan 0.000 0.433 48 L N -0.241 120.958 121.223 -0.042 0.000 2.627 48 L HA 0.177 4.520 4.340 0.004 0.000 0.232 48 L C 1.318 178.156 176.870 -0.054 0.000 1.150 48 L CA 0.446 55.260 54.840 -0.043 0.000 0.917 48 L CB -0.436 41.575 42.059 -0.080 0.000 1.104 48 L HN 0.494 nan 8.230 nan 0.000 0.445 49 G N -0.202 108.561 108.800 -0.062 0.000 2.141 49 G HA2 -0.228 3.735 3.960 0.004 0.000 0.242 49 G HA3 -0.228 3.735 3.960 0.004 0.000 0.242 49 G C 0.709 175.566 174.900 -0.072 0.000 0.982 49 G CA -0.025 45.041 45.100 -0.057 0.000 0.662 49 G HN 0.354 nan 8.290 nan 0.000 0.527 50 Q N -0.850 118.886 119.800 -0.107 0.000 2.189 50 Q HA 0.262 4.605 4.340 0.004 0.000 0.223 50 Q C 0.757 176.671 176.000 -0.144 0.000 0.828 50 Q CA 0.661 56.398 55.803 -0.109 0.000 0.967 50 Q CB 0.877 29.549 28.738 -0.110 0.000 1.139 50 Q HN 0.656 nan 8.270 nan 0.000 0.497 51 Q N -0.521 119.156 119.800 -0.204 0.000 2.511 51 Q HA 0.709 5.052 4.340 0.004 0.000 0.289 51 Q C -1.302 174.599 176.000 -0.165 0.000 1.021 51 Q CA -0.632 55.008 55.803 -0.272 0.000 0.785 51 Q CB 2.178 30.440 28.738 -0.793 0.000 1.472 51 Q HN 0.056 nan 8.270 nan 0.000 0.411 52 A N 1.581 124.374 122.820 -0.045 0.000 2.305 52 A HA 0.690 5.012 4.320 0.004 0.000 0.322 52 A C -0.510 177.143 177.584 0.116 0.000 1.187 52 A CA -0.495 51.559 52.037 0.028 0.000 0.825 52 A CB 0.376 19.413 19.000 0.062 0.000 1.164 52 A HN 0.573 nan 8.150 nan 0.000 0.498 53 L N 3.499 124.774 121.223 0.086 0.000 2.326 53 L HA 0.338 4.681 4.340 0.004 0.000 0.278 53 L C -2.015 174.925 176.870 0.117 0.000 1.092 53 L CA -1.888 53.041 54.840 0.149 0.000 0.810 53 L CB 1.239 43.355 42.059 0.095 0.000 1.153 53 L HN 0.475 nan 8.230 nan 0.000 0.439 54 P HA -0.006 nan 4.420 nan 0.000 0.269 54 P C 0.217 177.548 177.300 0.052 0.000 1.217 54 P CA -0.078 63.063 63.100 0.068 0.000 0.783 54 P CB 0.729 32.458 31.700 0.048 0.000 0.898 55 A N 2.151 124.992 122.820 0.035 0.000 1.892 55 A HA -0.252 4.071 4.320 0.004 0.000 0.218 55 A C 1.744 179.344 177.584 0.027 0.000 1.188 55 A CA 2.179 54.232 52.037 0.028 0.000 0.631 55 A CB -1.375 17.637 19.000 0.020 0.000 0.822 55 A HN 0.521 nan 8.150 nan 0.000 0.447 56 D N -0.105 120.310 120.400 0.025 0.000 2.117 56 D HA -0.035 4.608 4.640 0.004 0.000 0.197 56 D C 2.252 178.570 176.300 0.029 0.000 0.987 56 D CA 1.504 55.518 54.000 0.022 0.000 0.829 56 D CB -0.549 40.261 40.800 0.017 0.000 0.961 56 D HN 0.442 nan 8.370 nan 0.000 0.460 57 A N 1.229 124.073 122.820 0.040 0.000 1.883 57 A HA -0.096 4.226 4.320 0.004 0.000 0.217 57 A C 2.347 179.960 177.584 0.049 0.000 1.186 57 A CA 2.408 54.477 52.037 0.053 0.000 0.624 57 A CB -0.805 18.244 19.000 0.083 0.000 0.822 57 A HN 0.241 nan 8.150 nan 0.000 0.444 58 A N -0.486 122.362 122.820 0.046 0.000 1.908 58 A HA -0.184 4.138 4.320 0.004 0.000 0.218 58 A C 2.276 179.876 177.584 0.027 0.000 1.181 58 A CA 1.649 53.708 52.037 0.036 0.000 0.627 58 A CB -0.464 18.555 19.000 0.032 0.000 0.818 58 A HN 0.547 nan 8.150 nan 0.000 0.445 59 R N -1.424 119.090 120.500 0.024 0.000 2.075 59 R HA -0.043 4.300 4.340 0.004 0.000 0.232 59 R C 2.137 178.448 176.300 0.017 0.000 1.126 59 R CA 1.289 57.400 56.100 0.018 0.000 0.963 59 R CB -0.463 29.846 30.300 0.015 0.000 0.858 59 R HN 0.491 nan 8.270 nan 0.000 0.435 60 L N 0.756 121.991 121.223 0.021 0.000 1.994 60 L HA -0.171 4.172 4.340 0.004 0.000 0.208 60 L C 2.363 179.245 176.870 0.021 0.000 1.071 60 L CA 1.590 56.443 54.840 0.020 0.000 0.745 60 L CB -0.397 41.676 42.059 0.024 0.000 0.892 60 L HN 0.084 nan 8.230 nan 0.000 0.431 61 V N -2.586 117.345 119.914 0.028 0.000 2.515 61 V HA -0.027 4.095 4.120 0.004 0.000 0.250 61 V C 2.277 178.381 176.094 0.018 0.000 1.058 61 V CA 1.627 63.943 62.300 0.027 0.000 1.064 61 V CB -1.810 30.037 31.823 0.040 0.000 0.675 61 V HN 0.429 nan 8.190 nan 0.000 0.461 62 G N -0.037 108.773 108.800 0.017 0.000 2.422 62 G HA2 -0.120 3.843 3.960 0.004 0.000 0.218 62 G HA3 -0.120 3.843 3.960 0.004 0.000 0.218 62 G C 1.722 176.626 174.900 0.007 0.000 1.146 62 G CA 1.242 46.349 45.100 0.011 0.000 0.769 62 G HN 0.890 nan 8.290 nan 0.000 0.547 63 A N 1.065 123.889 122.820 0.007 0.000 1.858 63 A HA -0.013 4.310 4.320 0.004 0.000 0.216 63 A C 2.280 179.864 177.584 0.000 0.000 1.190 63 A CA 2.010 54.049 52.037 0.004 0.000 0.617 63 A CB -0.474 18.529 19.000 0.005 0.000 0.827 63 A HN 0.346 nan 8.150 nan 0.000 0.443 64 K N -0.690 119.711 120.400 0.001 0.000 2.089 64 K HA -0.131 4.192 4.320 0.004 0.000 0.210 64 K C 1.436 178.029 176.600 -0.012 0.000 1.048 64 K CA 1.689 57.973 56.287 -0.006 0.000 0.926 64 K CB -0.351 32.146 32.500 -0.005 0.000 0.714 64 K HN 0.469 nan 8.250 nan 0.000 0.448 65 L N 0.298 121.515 121.223 -0.009 0.000 2.607 65 L HA 0.051 4.394 4.340 0.004 0.000 0.228 65 L C -0.574 176.291 176.870 -0.009 0.000 1.123 65 L CA -0.145 54.687 54.840 -0.014 0.000 0.890 65 L CB 0.088 42.140 42.059 -0.010 0.000 1.103 65 L HN 0.153 nan 8.230 nan 0.000 0.468 66 D N 0.952 121.348 120.400 -0.006 0.000 2.699 66 D HA -0.166 4.477 4.640 0.004 0.000 0.239 66 D C -0.314 175.985 176.300 -0.002 0.000 1.136 66 D CA 0.831 54.828 54.000 -0.004 0.000 0.668 66 D CB -1.132 39.664 40.800 -0.006 0.000 1.060 66 D HN 0.166 nan 8.370 nan 0.000 0.429 67 L N 0.447 121.671 121.223 0.000 0.000 2.399 67 L HA 0.333 4.675 4.340 0.004 0.000 0.266 67 L C 1.318 178.190 176.870 0.003 0.000 1.114 67 L CA -0.933 53.909 54.840 0.002 0.000 0.804 67 L CB 0.657 42.719 42.059 0.005 0.000 1.146 67 L HN 0.067 nan 8.230 nan 0.000 0.451 68 D N 0.495 120.897 120.400 0.002 0.000 2.414 68 D HA -0.003 4.639 4.640 0.004 0.000 0.251 68 D C 0.575 176.878 176.300 0.004 0.000 1.252 68 D CA -0.311 53.691 54.000 0.002 0.000 0.999 68 D CB 0.673 41.474 40.800 0.002 0.000 1.093 68 D HN 0.375 nan 8.370 nan 0.000 0.515 69 E N -0.586 119.616 120.200 0.004 0.000 2.158 69 E HA -0.102 4.251 4.350 0.004 0.000 0.191 69 E C 1.250 177.853 176.600 0.005 0.000 0.982 69 E CA 0.721 57.123 56.400 0.004 0.000 0.823 69 E CB -0.149 29.553 29.700 0.004 0.000 0.766 69 E HN 0.481 nan 8.360 nan 0.000 0.468 70 D N 0.330 120.732 120.400 0.004 0.000 2.178 70 D HA -0.072 4.570 4.640 0.004 0.000 0.201 70 D C 1.935 178.237 176.300 0.004 0.000 0.980 70 D CA 0.885 54.887 54.000 0.004 0.000 0.842 70 D CB -0.063 40.738 40.800 0.003 0.000 0.948 70 D HN -0.033 nan 8.370 nan 0.000 0.472 71 S N -0.244 115.459 115.700 0.004 0.000 2.371 71 S HA 0.002 4.475 4.470 0.004 0.000 0.224 71 S C 2.127 176.732 174.600 0.007 0.000 1.029 71 S CA 0.291 58.494 58.200 0.005 0.000 0.978 71 S CB 0.004 63.207 63.200 0.005 0.000 0.833 71 S HN 0.243 nan 8.310 nan 0.000 0.466 72 I N 1.214 121.789 120.570 0.008 0.000 2.226 72 I HA -0.169 4.003 4.170 0.004 0.000 0.245 72 I C 2.271 178.395 176.117 0.011 0.000 1.100 72 I CA 0.755 62.062 61.300 0.011 0.000 1.374 72 I CB -0.265 37.742 38.000 0.011 0.000 1.057 72 I HN 0.226 nan 8.210 nan 0.000 0.413 73 L N 0.580 121.808 121.223 0.009 0.000 2.046 73 L HA -0.189 4.154 4.340 0.004 0.000 0.208 73 L C 2.273 179.148 176.870 0.008 0.000 1.077 73 L CA 1.816 56.662 54.840 0.009 0.000 0.747 73 L CB -0.410 41.653 42.059 0.007 0.000 0.896 73 L HN 0.139 nan 8.230 nan 0.000 0.432 74 L N -1.297 119.930 121.223 0.006 0.000 2.046 74 L HA -0.227 4.115 4.340 0.004 0.000 0.208 74 L C 2.446 179.318 176.870 0.003 0.000 1.077 74 L CA 1.133 55.975 54.840 0.004 0.000 0.747 74 L CB -0.450 41.610 42.059 0.002 0.000 0.896 74 L HN 0.300 nan 8.230 nan 0.000 0.432 75 L N -0.725 120.502 121.223 0.006 0.000 2.265 75 L HA -0.230 4.113 4.340 0.004 0.000 0.215 75 L C 2.291 179.168 176.870 0.012 0.000 1.117 75 L CA 1.066 55.909 54.840 0.005 0.000 0.782 75 L CB -0.300 41.766 42.059 0.011 0.000 0.914 75 L HN 0.405 nan 8.230 nan 0.000 0.441 76 Q N -1.018 118.792 119.800 0.017 0.000 2.424 76 Q HA 0.104 4.447 4.340 0.004 0.000 0.204 76 Q C 0.480 176.494 176.000 0.022 0.000 0.933 76 Q CA 0.081 55.900 55.803 0.026 0.000 0.929 76 Q CB 0.275 29.028 28.738 0.024 0.000 1.037 76 Q HN 0.471 nan 8.270 nan 0.000 0.511 77 M N 1.110 120.718 119.600 0.013 0.000 2.233 77 M HA 0.182 4.664 4.480 0.004 0.000 0.350 77 M C -0.082 176.224 176.300 0.009 0.000 1.176 77 M CA -0.131 55.175 55.300 0.010 0.000 1.150 77 M CB 0.852 33.454 32.600 0.005 0.000 1.530 77 M HN 0.034 nan 8.290 nan 0.000 0.459 78 I N 5.377 125.954 120.570 0.012 0.000 2.598 78 I HA 0.083 4.255 4.170 0.004 0.000 0.284 78 I C -1.753 174.364 176.117 -0.001 0.000 1.140 78 I CA -1.505 59.802 61.300 0.011 0.000 1.420 78 I CB 0.094 38.103 38.000 0.015 0.000 1.387 78 I HN 0.355 nan 8.210 nan 0.000 0.553 79 P HA 0.072 nan 4.420 nan 0.000 0.278 79 P C -0.867 176.424 177.300 -0.014 0.000 1.258 79 P CA -0.586 62.505 63.100 -0.016 0.000 0.811 79 P CB 1.266 32.947 31.700 -0.031 0.000 1.063 80 L N 2.764 123.978 121.223 -0.015 0.000 2.334 80 L HA 0.243 4.586 4.340 0.004 0.000 0.286 80 L C 0.513 177.370 176.870 -0.021 0.000 1.108 80 L CA -0.224 54.606 54.840 -0.015 0.000 0.875 80 L CB -0.912 41.140 42.059 -0.012 0.000 1.246 80 L HN 0.402 nan 8.230 nan 0.000 0.439 81 R N 3.058 123.544 120.500 -0.024 0.000 2.615 81 R HA 0.616 4.959 4.340 0.004 0.000 0.270 81 R C 0.085 176.367 176.300 -0.030 0.000 1.081 81 R CA 0.067 56.148 56.100 -0.031 0.000 1.154 81 R CB 0.878 31.157 30.300 -0.034 0.000 1.063 81 R HN 0.839 nan 8.270 nan 0.000 0.519 82 G N 0.285 109.065 108.800 -0.035 0.000 2.486 82 G HA2 -0.107 3.856 3.960 0.004 0.000 0.220 82 G HA3 -0.107 3.856 3.960 0.004 0.000 0.220 82 G C 0.164 175.046 174.900 -0.031 0.000 1.313 82 G CA -0.435 44.646 45.100 -0.031 0.000 1.187 82 G HN 0.841 nan 8.290 nan 0.000 0.599 83 C N 1.222 120.500 119.300 -0.036 0.000 2.563 83 C HA 0.554 5.017 4.460 0.004 0.000 0.268 83 C C 1.300 176.275 174.990 -0.025 0.000 1.365 83 C CA -0.387 58.610 59.018 -0.034 0.000 1.754 83 C CB -1.189 26.523 27.740 -0.046 0.000 1.932 83 C HN 0.577 nan 8.230 nan 0.000 0.536 84 I N 2.765 123.321 120.570 -0.024 0.000 2.371 84 I HA 0.172 4.344 4.170 0.004 0.000 0.290 84 I C 1.333 177.437 176.117 -0.021 0.000 1.028 84 I CA 0.248 61.535 61.300 -0.021 0.000 1.345 84 I CB 0.819 38.802 38.000 -0.028 0.000 1.407 84 I HN 0.179 nan 8.210 nan 0.000 0.501 85 D N 3.975 124.365 120.400 -0.017 0.000 2.092 85 D HA -0.234 4.409 4.640 0.004 0.000 0.193 85 D C 0.617 176.906 176.300 -0.018 0.000 0.994 85 D CA 1.691 55.683 54.000 -0.015 0.000 0.828 85 D CB 0.256 41.050 40.800 -0.010 0.000 0.963 85 D HN 0.576 nan 8.370 nan 0.000 0.450 86 D N -1.782 118.603 120.400 -0.024 0.000 2.846 86 D HA 0.258 4.900 4.640 0.004 0.000 0.279 86 D C 0.091 176.366 176.300 -0.041 0.000 1.222 86 D CA -0.299 53.685 54.000 -0.027 0.000 0.769 86 D CB -0.198 40.589 40.800 -0.022 0.000 1.299 86 D HN 0.175 nan 8.370 nan 0.000 0.537 87 R N -0.172 120.302 120.500 -0.044 0.000 2.299 87 R HA -0.201 4.141 4.340 0.004 0.000 0.153 87 R C 0.047 176.269 176.300 -0.129 0.000 0.885 87 R CA 1.692 57.757 56.100 -0.058 0.000 1.883 87 R CB -1.078 29.199 30.300 -0.038 0.000 0.864 87 R HN 0.313 nan 8.270 nan 0.000 0.666 88 I N 2.035 122.505 120.570 -0.166 0.000 2.389 88 I HA 0.332 4.504 4.170 0.004 0.000 0.288 88 I C -2.184 173.842 176.117 -0.152 0.000 0.999 88 I CA -2.973 58.133 61.300 -0.324 0.000 1.129 88 I CB 0.974 38.799 38.000 -0.292 0.000 1.288 88 I HN -0.084 nan 8.210 nan 0.000 0.444 89 P HA 0.147 nan 4.420 nan 0.000 0.269 89 P C 0.982 178.337 177.300 0.092 0.000 1.209 89 P CA 0.032 63.148 63.100 0.027 0.000 0.776 89 P CB 0.616 32.367 31.700 0.086 0.000 0.876 90 T N -2.167 112.418 114.554 0.051 0.000 3.044 90 T HA 0.020 4.372 4.350 0.004 0.000 0.255 90 T C 0.520 175.249 174.700 0.048 0.000 1.073 90 T CA 0.150 62.266 62.100 0.026 0.000 1.125 90 T CB -0.582 68.286 68.868 -0.001 0.000 0.908 90 T HN 0.316 nan 8.240 nan 0.000 0.480 91 D N 2.985 123.431 120.400 0.076 0.000 2.417 91 D HA 0.211 4.854 4.640 0.004 0.000 0.250 91 D C -1.595 174.785 176.300 0.134 0.000 1.166 91 D CA -1.942 52.108 54.000 0.084 0.000 0.881 91 D CB 1.412 42.260 40.800 0.079 0.000 1.164 91 D HN -0.011 nan 8.370 nan 0.000 0.467 92 P HA -0.149 nan 4.420 nan 0.000 0.215 92 P C 1.074 178.471 177.300 0.162 0.000 1.153 92 P CA 1.306 64.483 63.100 0.129 0.000 0.853 92 P CB 0.159 31.900 31.700 0.068 0.000 0.788 93 T N -1.043 113.595 114.554 0.141 0.000 2.746 93 T HA -0.135 4.217 4.350 0.004 0.000 0.267 93 T C 1.777 176.645 174.700 0.279 0.000 1.039 93 T CA 1.483 63.686 62.100 0.171 0.000 1.142 93 T CB -0.726 68.233 68.868 0.151 0.000 0.866 93 T HN 0.117 nan 8.240 nan 0.000 0.444 94 M N -0.433 119.316 119.600 0.249 0.000 2.200 94 M HA 0.031 4.513 4.480 0.004 0.000 0.265 94 M C 2.198 178.674 176.300 0.294 0.000 1.066 94 M CA 1.338 56.809 55.300 0.285 0.000 1.127 94 M CB -0.456 32.236 32.600 0.153 0.000 1.379 94 M HN 0.202 nan 8.290 nan 0.000 0.420 95 Y N 1.727 122.119 120.300 0.154 0.000 2.165 95 Y HA -0.291 4.257 4.550 -0.002 0.000 0.286 95 Y C 2.572 178.568 175.900 0.159 0.000 1.155 95 Y CA 1.723 59.911 58.100 0.146 0.000 1.164 95 Y CB -0.172 38.337 38.460 0.081 0.000 0.978 95 Y HN 0.202 nan 8.280 nan 0.000 0.513 96 Q N -0.385 119.472 119.800 0.095 0.000 2.152 96 Q HA -0.222 4.120 4.340 0.004 0.000 0.206 96 Q C 2.150 177.990 176.000 -0.267 0.000 0.985 96 Q CA 2.002 57.740 55.803 -0.109 0.000 0.863 96 Q CB -0.819 27.783 28.738 -0.227 0.000 0.904 96 Q HN 0.595 nan 8.270 nan 0.000 0.422 97 F N -0.891 119.047 119.950 -0.020 0.000 2.171 97 F HA -0.222 4.306 4.527 0.002 0.000 0.300 97 F C 2.312 178.072 175.800 -0.067 0.000 1.090 97 F CA 1.131 59.116 58.000 -0.026 0.000 1.293 97 F CB -0.714 38.287 39.000 0.002 0.000 1.013 97 F HN 0.110 nan 8.300 nan 0.000 0.486 98 Y N 1.088 121.325 120.300 -0.106 0.000 2.224 98 Y HA -0.233 4.321 4.550 0.007 0.000 0.289 98 Y C 2.442 178.156 175.900 -0.309 0.000 1.146 98 Y CA 1.894 59.848 58.100 -0.244 0.000 1.182 98 Y CB -0.547 37.672 38.460 -0.400 0.000 0.983 98 Y HN 0.184 nan 8.280 nan 0.000 0.524 99 E N -0.098 119.853 120.200 -0.416 0.000 2.110 99 E HA -0.257 4.095 4.350 0.004 0.000 0.193 99 E C 2.081 178.580 176.600 -0.168 0.000 0.988 99 E CA 1.723 57.959 56.400 -0.275 0.000 0.804 99 E CB -0.231 29.418 29.700 -0.084 0.000 0.745 99 E HN 0.576 nan 8.360 nan 0.000 0.458 100 M N 0.248 119.785 119.600 -0.106 0.000 2.144 100 M HA -0.219 4.264 4.480 0.004 0.000 0.260 100 M C 2.194 178.497 176.300 0.006 0.000 1.067 100 M CA 1.392 56.699 55.300 0.013 0.000 1.095 100 M CB -0.207 32.410 32.600 0.029 0.000 1.365 100 M HN 0.217 nan 8.290 nan 0.000 0.406 101 L N -0.880 120.266 121.223 -0.128 0.000 2.131 101 L HA -0.145 4.198 4.340 0.004 0.000 0.206 101 L C 2.698 179.425 176.870 -0.238 0.000 1.087 101 L CA 0.716 55.455 54.840 -0.168 0.000 0.767 101 L CB -0.758 41.166 42.059 -0.225 0.000 0.917 101 L HN 0.334 nan 8.230 nan 0.000 0.441 102 Q N -0.116 119.464 119.800 -0.368 0.000 2.124 102 Q HA -0.137 4.206 4.340 0.004 0.000 0.202 102 Q C 2.324 178.221 176.000 -0.172 0.000 0.977 102 Q CA 1.363 57.000 55.803 -0.277 0.000 0.850 102 Q CB -0.112 28.467 28.738 -0.265 0.000 0.901 102 Q HN 0.403 nan 8.270 nan 0.000 0.429 103 V N -1.242 118.572 119.914 -0.166 0.000 2.500 103 V HA -0.141 3.981 4.120 0.004 0.000 0.243 103 V C 1.181 177.054 176.094 -0.368 0.000 1.039 103 V CA 1.289 63.429 62.300 -0.266 0.000 1.053 103 V CB -0.325 31.315 31.823 -0.305 0.000 0.695 103 V HN 0.262 nan 8.190 nan 0.000 0.463 104 Y N 0.287 120.545 120.300 -0.070 0.000 2.481 104 Y HA 0.370 4.922 4.550 0.004 0.000 0.247 104 Y C 2.215 178.082 175.900 -0.055 0.000 1.151 104 Y CA 0.320 58.389 58.100 -0.051 0.000 1.238 104 Y CB 0.134 38.570 38.460 -0.040 0.000 1.179 104 Y HN 0.209 nan 8.280 nan 0.000 0.524 105 G N 0.410 109.230 108.800 0.032 0.000 2.446 105 G HA2 -0.330 3.633 3.960 0.004 0.000 0.217 105 G HA3 -0.330 3.633 3.960 0.004 0.000 0.217 105 G C 1.794 176.695 174.900 0.002 0.000 1.168 105 G CA 1.921 47.020 45.100 -0.002 0.000 0.771 105 G HN 0.420 nan 8.290 nan 0.000 0.551 106 T N -1.670 112.882 114.554 -0.004 0.000 2.867 106 T HA -0.079 4.274 4.350 0.004 0.000 0.268 106 T C 2.309 177.022 174.700 0.022 0.000 1.057 106 T CA 1.950 64.053 62.100 0.005 0.000 1.136 106 T CB -0.655 68.211 68.868 -0.003 0.000 0.874 106 T HN 0.170 nan 8.240 nan 0.000 0.466 107 T N 2.415 116.999 114.554 0.049 0.000 2.777 107 T HA 0.123 4.476 4.350 0.004 0.000 0.266 107 T C 1.900 176.637 174.700 0.061 0.000 1.040 107 T CA 1.071 63.221 62.100 0.083 0.000 1.141 107 T CB -0.520 68.459 68.868 0.185 0.000 0.868 107 T HN 0.281 nan 8.240 nan 0.000 0.444 108 L N 0.852 122.109 121.223 0.057 0.000 2.012 108 L HA -0.146 4.196 4.340 0.004 0.000 0.210 108 L C 2.696 179.532 176.870 -0.056 0.000 1.073 108 L CA 1.503 56.348 54.840 0.007 0.000 0.748 108 L CB -0.504 41.558 42.059 0.004 0.000 0.891 108 L HN 0.227 nan 8.230 nan 0.000 0.431 109 K N 0.352 120.707 120.400 -0.075 0.000 2.020 109 K HA -0.253 4.070 4.320 0.004 0.000 0.212 109 K C 2.130 178.601 176.600 -0.215 0.000 1.050 109 K CA 1.706 57.882 56.287 -0.185 0.000 0.929 109 K CB -0.183 32.274 32.500 -0.072 0.000 0.714 109 K HN 0.276 nan 8.250 nan 0.000 0.443 110 A N 1.224 124.022 122.820 -0.036 0.000 1.877 110 A HA -0.121 4.201 4.320 0.004 0.000 0.216 110 A C 2.162 179.765 177.584 0.033 0.000 1.186 110 A CA 1.487 53.547 52.037 0.039 0.000 0.620 110 A CB -0.571 18.460 19.000 0.052 0.000 0.822 110 A HN 0.359 nan 8.150 nan 0.000 0.443 111 L N -0.779 120.453 121.223 0.015 0.000 2.179 111 L HA -0.078 4.264 4.340 0.004 0.000 0.208 111 L C 2.461 179.368 176.870 0.062 0.000 1.096 111 L CA 0.522 55.383 54.840 0.035 0.000 0.779 111 L CB -0.506 41.576 42.059 0.038 0.000 0.922 111 L HN 0.219 nan 8.230 nan 0.000 0.443 112 V N -0.380 119.544 119.914 0.017 0.000 2.287 112 V HA -0.306 3.817 4.120 0.004 0.000 0.248 112 V C 2.575 178.730 176.094 0.101 0.000 1.053 112 V CA 1.727 64.069 62.300 0.069 0.000 1.027 112 V CB -0.743 31.006 31.823 -0.124 0.000 0.646 112 V HN 0.456 nan 8.190 nan 0.000 0.447 113 H N -0.312 118.817 119.070 0.099 0.000 2.389 113 H HA -0.130 4.428 4.556 0.004 0.000 0.299 113 H C 2.317 177.668 175.328 0.040 0.000 1.081 113 H CA 1.798 57.893 56.048 0.077 0.000 1.345 113 H CB -0.097 29.706 29.762 0.067 0.000 1.393 113 H HN 0.586 nan 8.280 nan 0.000 0.520 114 E N 1.144 121.421 120.200 0.128 0.000 2.072 114 E HA -0.104 4.248 4.350 0.004 0.000 0.190 114 E C 1.750 178.325 176.600 -0.040 0.000 0.982 114 E CA 0.753 57.179 56.400 0.043 0.000 0.803 114 E CB 0.241 29.956 29.700 0.025 0.000 0.755 114 E HN 0.328 nan 8.360 nan 0.000 0.453 115 K N -1.124 119.224 120.400 -0.086 0.000 2.228 115 K HA -0.018 4.304 4.320 0.004 0.000 0.202 115 K C 1.248 177.480 176.600 -0.614 0.000 1.051 115 K CA 0.944 57.024 56.287 -0.346 0.000 0.960 115 K CB 0.200 32.431 32.500 -0.449 0.000 0.743 115 K HN 0.145 nan 8.250 nan 0.000 0.458 116 F N -1.035 118.746 119.950 -0.282 0.000 2.463 116 F HA 0.298 4.828 4.527 0.005 0.000 0.271 116 F C 1.080 176.583 175.800 -0.495 0.000 0.888 116 F CA 0.250 57.872 58.000 -0.630 0.000 1.149 116 F CB 0.881 39.149 39.000 -1.220 0.000 1.071 116 F HN 0.068 nan 8.300 nan 0.000 0.802 117 G N -0.188 108.607 108.800 -0.008 0.000 2.340 117 G HA2 0.056 4.019 3.960 0.004 0.000 0.282 117 G HA3 0.056 4.019 3.960 0.004 0.000 0.282 117 G C -1.960 173.181 174.900 0.401 0.000 1.312 117 G CA -0.950 44.277 45.100 0.211 0.000 0.942 117 G HN -0.021 nan 8.290 nan 0.000 0.495 118 D N 0.428 120.992 120.400 0.273 0.000 2.443 118 D HA 0.564 5.206 4.640 0.004 0.000 0.239 118 D C 0.957 177.470 176.300 0.354 0.000 1.136 118 D CA 2.411 56.517 54.000 0.177 0.000 0.879 118 D CB 0.827 41.629 40.800 0.003 0.000 1.195 118 D HN 1.859 nan 8.370 nan 0.000 0.443 119 G N 1.455 110.461 108.800 0.345 0.000 2.265 119 G HA2 0.113 4.076 3.960 0.004 0.000 0.246 119 G HA3 0.113 4.076 3.960 0.004 0.000 0.246 119 G C -0.862 174.196 174.900 0.264 0.000 1.299 119 G CA -0.220 45.021 45.100 0.234 0.000 1.117 119 G HN 0.886 nan 8.290 nan 0.000 0.485 120 I N -2.324 118.334 120.570 0.147 0.000 2.934 120 I HA 0.803 4.975 4.170 0.004 0.000 0.306 120 I C -0.630 175.524 176.117 0.061 0.000 1.110 120 I CA -1.610 59.736 61.300 0.077 0.000 1.019 120 I CB 2.097 40.103 38.000 0.010 0.000 1.227 120 I HN 0.425 nan 8.210 nan 0.000 0.434 121 I N 2.657 123.211 120.570 -0.027 0.000 2.325 121 I HA 0.222 4.395 4.170 0.004 0.000 0.291 121 I C 0.695 176.781 176.117 -0.052 0.000 1.019 121 I CA 0.073 61.331 61.300 -0.070 0.000 1.302 121 I CB 0.906 38.826 38.000 -0.133 0.000 1.401 121 I HN 0.698 nan 8.210 nan 0.000 0.485 122 S N 4.595 120.280 115.700 -0.025 0.000 2.533 122 S HA 0.320 4.792 4.470 0.004 0.000 0.282 122 S C 1.114 175.670 174.600 -0.073 0.000 1.304 122 S CA -0.180 58.001 58.200 -0.032 0.000 1.063 122 S CB 0.701 63.903 63.200 0.003 0.000 0.881 122 S HN 0.733 nan 8.310 nan 0.000 0.493 123 A N 5.496 128.184 122.820 -0.219 0.000 2.251 123 A HA 0.220 4.543 4.320 0.004 0.000 0.209 123 A C 1.389 178.848 177.584 -0.208 0.000 1.187 123 A CA 0.146 51.882 52.037 -0.502 0.000 0.823 123 A CB -0.202 18.535 19.000 -0.439 0.000 0.846 123 A HN 0.787 nan 8.150 nan 0.000 0.486 124 I N -0.867 119.690 120.570 -0.020 0.000 3.136 124 I HA 0.053 4.226 4.170 0.004 0.000 0.262 124 I C 0.485 176.677 176.117 0.125 0.000 1.132 124 I CA 0.544 61.876 61.300 0.053 0.000 1.450 124 I CB -0.949 37.059 38.000 0.013 0.000 1.315 124 I HN 0.264 nan 8.210 nan 0.000 0.460 125 N N 2.034 120.798 118.700 0.106 0.000 2.663 125 N HA 0.089 4.831 4.740 0.004 0.000 0.250 125 N C -1.510 174.110 175.510 0.184 0.000 1.129 125 N CA 0.098 53.209 53.050 0.102 0.000 0.995 125 N CB -0.388 38.130 38.487 0.051 0.000 1.324 125 N HN 0.034 nan 8.380 nan 0.000 0.512 126 F N 1.737 121.683 119.950 -0.007 0.000 2.654 126 F HA 0.426 4.957 4.527 0.007 0.000 0.314 126 F C -1.434 174.369 175.800 0.006 0.000 1.116 126 F CA -0.762 57.235 58.000 -0.005 0.000 1.017 126 F CB 1.231 40.227 39.000 -0.007 0.000 1.285 126 F HN 0.018 nan 8.300 nan 0.000 0.448 127 K N 5.648 125.561 120.400 -0.812 0.000 2.426 127 K HA 0.743 5.066 4.320 0.004 0.000 0.251 127 K C -1.956 174.046 176.600 -0.997 0.000 0.941 127 K CA -1.081 54.818 56.287 -0.647 0.000 0.808 127 K CB 3.080 35.389 32.500 -0.319 0.000 1.265 127 K HN 0.716 nan 8.250 nan 0.000 0.432 128 L N 2.206 123.106 121.223 -0.538 0.000 2.401 128 L HA 0.537 4.880 4.340 0.004 0.000 0.266 128 L C -1.737 175.040 176.870 -0.156 0.000 0.991 128 L CA -0.264 54.379 54.840 -0.329 0.000 0.818 128 L CB 1.699 43.684 42.059 -0.123 0.000 1.321 128 L HN 0.804 nan 8.230 nan 0.000 0.413 129 D N 3.286 123.621 120.400 -0.108 0.000 2.661 129 D HA 0.409 5.051 4.640 0.004 0.000 0.228 129 D C -1.663 174.618 176.300 -0.032 0.000 1.210 129 D CA -0.442 53.522 54.000 -0.059 0.000 0.826 129 D CB 2.488 43.257 40.800 -0.052 0.000 1.542 129 D HN 0.325 nan 8.370 nan 0.000 0.447 130 V N 1.186 121.090 119.914 -0.016 0.000 2.444 130 V HA 0.402 4.525 4.120 0.004 0.000 0.294 130 V C -0.249 175.852 176.094 0.013 0.000 1.022 130 V CA -0.703 61.600 62.300 0.006 0.000 0.850 130 V CB 1.529 33.356 31.823 0.007 0.000 0.992 130 V HN 0.414 nan 8.190 nan 0.000 0.426 131 K N 3.418 123.830 120.400 0.019 0.000 2.259 131 K HA 0.525 4.848 4.320 0.004 0.000 0.252 131 K C -0.638 175.978 176.600 0.026 0.000 0.936 131 K CA -0.861 55.437 56.287 0.019 0.000 0.810 131 K CB 2.857 35.364 32.500 0.012 0.000 1.143 131 K HN 0.614 nan 8.250 nan 0.000 0.427 132 K N 1.643 122.058 120.400 0.025 0.000 2.183 132 K HA 0.453 4.776 4.320 0.004 0.000 0.274 132 K C -1.046 175.566 176.600 0.020 0.000 1.009 132 K CA -0.557 55.746 56.287 0.026 0.000 0.888 132 K CB 1.083 33.600 32.500 0.029 0.000 1.078 132 K HN 0.276 nan 8.250 nan 0.000 0.459 133 V N 2.706 122.631 119.914 0.018 0.000 2.971 133 V HA 0.506 4.628 4.120 0.004 0.000 0.309 133 V C -0.813 175.289 176.094 0.013 0.000 1.130 133 V CA -0.948 61.360 62.300 0.014 0.000 0.964 133 V CB 1.976 33.806 31.823 0.012 0.000 1.029 133 V HN 1.052 nan 8.190 nan 0.000 0.427 134 A N 2.451 125.278 122.820 0.011 0.000 2.498 134 A HA 0.348 4.670 4.320 0.004 0.000 0.239 134 A C -0.006 177.583 177.584 0.008 0.000 1.068 134 A CA 0.153 52.196 52.037 0.010 0.000 0.766 134 A CB 0.094 19.099 19.000 0.008 0.000 1.003 134 A HN 0.815 nan 8.150 nan 0.000 0.497 135 D N 2.284 122.689 120.400 0.008 0.000 2.277 135 D HA 0.295 4.938 4.640 0.004 0.000 0.249 135 D C -1.630 174.673 176.300 0.006 0.000 1.134 135 D CA -1.749 52.255 54.000 0.007 0.000 0.863 135 D CB 1.336 42.140 40.800 0.007 0.000 1.143 135 D HN 0.139 nan 8.370 nan 0.000 0.458 136 P HA -0.113 nan 4.420 nan 0.000 0.218 136 P C 0.451 177.754 177.300 0.004 0.000 1.146 136 P CA 1.065 64.168 63.100 0.004 0.000 0.813 136 P CB 0.271 31.973 31.700 0.003 0.000 0.778 137 E N -0.906 119.297 120.200 0.004 0.000 2.502 137 E HA 0.274 4.626 4.350 0.004 0.000 0.194 137 E C 0.668 177.271 176.600 0.005 0.000 1.062 137 E CA 0.205 56.607 56.400 0.005 0.000 0.867 137 E CB -0.163 29.540 29.700 0.005 0.000 0.888 137 E HN 0.169 nan 8.360 nan 0.000 0.510 138 G N 0.020 108.823 108.800 0.006 0.000 2.770 138 G HA2 0.227 4.189 3.960 0.004 0.000 0.686 138 G HA3 0.227 4.189 3.960 0.004 0.000 0.686 138 G C 0.161 175.065 174.900 0.007 0.000 1.180 138 G CA -0.597 44.507 45.100 0.006 0.000 0.767 138 G HN 0.544 nan 8.290 nan 0.000 0.646 139 G N 0.654 109.459 108.800 0.008 0.000 2.568 139 G HA2 0.318 4.280 3.960 0.004 0.000 0.222 139 G HA3 0.318 4.280 3.960 0.004 0.000 0.222 139 G C -0.322 174.585 174.900 0.011 0.000 1.321 139 G CA 0.602 45.708 45.100 0.010 0.000 0.893 139 G HN 1.587 nan 8.290 nan 0.000 0.569 140 E N -0.252 119.956 120.200 0.013 0.000 2.343 140 E HA 0.686 5.039 4.350 0.004 0.000 0.270 140 E C -0.160 176.450 176.600 0.015 0.000 0.895 140 E CA -0.898 55.511 56.400 0.015 0.000 0.767 140 E CB 2.047 31.758 29.700 0.019 0.000 1.248 140 E HN 0.596 nan 8.360 nan 0.000 0.440 141 R N 0.513 121.023 120.500 0.016 0.000 2.807 141 R HA 0.726 5.069 4.340 0.004 0.000 0.276 141 R C -1.131 175.184 176.300 0.026 0.000 0.979 141 R CA -1.066 55.044 56.100 0.017 0.000 0.928 141 R CB 2.010 32.317 30.300 0.012 0.000 1.191 141 R HN 0.493 nan 8.270 nan 0.000 0.471 142 A N 1.876 124.716 122.820 0.033 0.000 2.292 142 A HA 0.506 4.828 4.320 0.004 0.000 0.319 142 A C -0.408 177.203 177.584 0.045 0.000 1.206 142 A CA -0.598 51.468 52.037 0.050 0.000 0.835 142 A CB 1.029 20.079 19.000 0.084 0.000 1.164 142 A HN 0.394 nan 8.150 nan 0.000 0.505 143 V N 4.552 124.489 119.914 0.039 0.000 2.328 143 V HA 0.326 4.449 4.120 0.004 0.000 0.278 143 V C -0.344 175.773 176.094 0.038 0.000 1.021 143 V CA 0.029 62.347 62.300 0.031 0.000 0.838 143 V CB 0.556 32.388 31.823 0.015 0.000 0.999 143 V HN 0.714 nan 8.190 nan 0.000 0.447 144 I N 4.078 124.681 120.570 0.055 0.000 2.355 144 I HA 0.385 4.558 4.170 0.004 0.000 0.288 144 I C 0.175 176.314 176.117 0.036 0.000 0.999 144 I CA -0.034 61.301 61.300 0.059 0.000 1.163 144 I CB 1.926 40.003 38.000 0.128 0.000 1.316 144 I HN 0.468 nan 8.210 nan 0.000 0.454 145 T N 7.468 122.022 114.554 0.001 0.000 2.758 145 T HA 0.518 4.870 4.350 0.004 0.000 0.285 145 T C -0.120 174.550 174.700 -0.051 0.000 0.981 145 T CA -0.446 61.642 62.100 -0.020 0.000 0.965 145 T CB 0.610 69.454 68.868 -0.039 0.000 0.927 145 T HN 0.273 nan 8.240 nan 0.000 0.448 146 L N 3.815 125.038 121.223 0.001 0.000 2.265 146 L HA 0.495 4.838 4.340 0.004 0.000 0.289 146 L C -0.047 176.821 176.870 -0.004 0.000 1.033 146 L CA -0.740 54.132 54.840 0.053 0.000 0.814 146 L CB 0.780 42.982 42.059 0.239 0.000 1.203 146 L HN 0.535 nan 8.230 nan 0.000 0.423 147 D N 3.274 123.545 120.400 -0.215 0.000 2.420 147 D HA 0.510 5.152 4.640 0.004 0.000 0.255 147 D C -0.326 175.941 176.300 -0.055 0.000 1.185 147 D CA -0.166 53.758 54.000 -0.126 0.000 0.904 147 D CB 1.659 42.361 40.800 -0.165 0.000 1.102 147 D HN 0.577 nan 8.370 nan 0.000 0.534 148 G N 2.092 110.962 108.800 0.116 0.000 2.524 148 G HA2 0.434 4.397 3.960 0.004 0.000 0.310 148 G HA3 0.434 4.397 3.960 0.004 0.000 0.310 148 G C -0.624 174.320 174.900 0.073 0.000 1.279 148 G CA -0.890 44.334 45.100 0.207 0.000 0.974 148 G HN 0.315 nan 8.290 nan 0.000 0.484 149 K N 0.594 121.037 120.400 0.072 0.000 2.401 149 K HA 0.170 4.492 4.320 0.004 0.000 0.278 149 K C -0.532 176.084 176.600 0.027 0.000 1.018 149 K CA -0.431 55.883 56.287 0.046 0.000 0.981 149 K CB 0.199 32.719 32.500 0.034 0.000 0.933 149 K HN 0.444 nan 8.250 nan 0.000 0.477 150 Y N 5.710 125.945 120.300 -0.108 0.000 2.436 150 Y HA 0.254 4.806 4.550 0.004 0.000 0.336 150 Y C -1.037 174.846 175.900 -0.028 0.000 1.049 150 Y CA -0.381 57.636 58.100 -0.137 0.000 1.294 150 Y CB 0.223 38.606 38.460 -0.127 0.000 1.179 150 Y HN 0.428 nan 8.280 nan 0.000 0.520 151 L N 10.235 131.179 121.223 -0.464 0.000 2.294 151 L HA 0.435 4.778 4.340 0.004 0.000 0.283 151 L C -2.293 174.162 176.870 -0.691 0.000 1.015 151 L CA -2.188 52.368 54.840 -0.473 0.000 0.831 151 L CB 1.425 43.364 42.059 -0.200 0.000 1.217 151 L HN 0.534 nan 8.230 nan 0.000 0.420 152 P HA 0.092 nan 4.420 nan 0.000 0.275 152 P C -0.458 176.759 177.300 -0.138 0.000 1.228 152 P CA -0.213 62.610 63.100 -0.461 0.000 0.786 152 P CB 1.111 32.654 31.700 -0.262 0.000 0.927 153 T N 3.718 118.267 114.554 -0.008 0.000 2.733 153 T HA 0.288 4.641 4.350 0.004 0.000 0.294 153 T C 0.076 174.811 174.700 0.059 0.000 0.956 153 T CA -0.224 61.897 62.100 0.036 0.000 0.987 153 T CB 0.171 69.075 68.868 0.061 0.000 0.920 153 T HN 0.276 nan 8.240 nan 0.000 0.470 154 K N 3.423 123.863 120.400 0.068 0.000 2.318 154 K HA 0.599 4.922 4.320 0.004 0.000 0.249 154 K C -2.336 174.344 176.600 0.134 0.000 0.942 154 K CA -1.907 54.430 56.287 0.085 0.000 0.808 154 K CB 0.974 33.516 32.500 0.070 0.000 1.189 154 K HN 0.315 nan 8.250 nan 0.000 0.428 155 P HA 0.114 nan 4.420 nan 0.000 0.270 155 P C -1.035 176.365 177.300 0.166 0.000 1.223 155 P CA -0.202 62.935 63.100 0.062 0.000 0.785 155 P CB 0.253 31.949 31.700 -0.006 0.000 0.923 156 F N 0.000 119.949 119.950 -0.002 0.000 2.286 156 F HA 0.000 4.529 4.527 0.003 0.000 0.279 156 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 156 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 156 F HN 0.000 nan 8.300 nan 0.000 0.574