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 1c02_1_B DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD DDDSDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MQHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKIQVDDK DENSIYLILI AKALNQSRLE DATA SEQUENCE FKLARIELSK YYNTNL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.525 174.600 -0.125 0.000 1.055 2 S CA 0.000 58.148 58.200 -0.086 0.000 1.107 2 S CB 0.000 63.084 63.200 -0.193 0.000 0.593 3 T N -1.083 113.427 114.554 -0.074 0.000 3.107 3 T HA 0.298 4.648 4.350 -0.000 0.000 0.249 3 T C 0.656 175.115 174.700 -0.401 0.000 1.096 3 T CA -0.015 62.054 62.100 -0.052 0.000 1.012 3 T CB -0.374 68.621 68.868 0.212 0.000 0.977 3 T HN 0.567 nan 8.240 nan 0.000 0.527 4 I N 3.353 123.311 120.570 -1.021 0.000 2.668 4 I HA 0.212 4.382 4.170 -0.000 0.000 0.285 4 I C -2.097 173.654 176.117 -0.611 0.000 1.168 4 I CA -2.350 58.062 61.300 -1.479 0.000 1.424 4 I CB 0.893 37.929 38.000 -1.607 0.000 1.377 4 I HN 0.099 nan 8.210 nan 0.000 0.560 5 P HA -0.020 nan 4.420 nan 0.000 0.268 5 P C 0.079 177.271 177.300 -0.181 0.000 1.208 5 P CA -0.024 62.956 63.100 -0.199 0.000 0.777 5 P CB 0.594 32.225 31.700 -0.115 0.000 0.875 6 S N -0.192 115.435 115.700 -0.121 0.000 2.524 6 S HA 0.027 4.496 4.470 -0.000 0.000 0.216 6 S C 0.402 174.967 174.600 -0.059 0.000 0.987 6 S CA -0.130 58.013 58.200 -0.094 0.000 0.909 6 S CB -0.297 62.859 63.200 -0.073 0.000 0.781 6 S HN 0.452 nan 8.310 nan 0.000 0.521 7 E N 0.864 121.034 120.200 -0.051 0.000 2.204 7 E HA 0.417 4.767 4.350 -0.000 0.000 0.276 7 E C 0.437 177.003 176.600 -0.057 0.000 0.974 7 E CA -0.691 55.690 56.400 -0.032 0.000 0.815 7 E CB 1.383 31.078 29.700 -0.008 0.000 1.119 7 E HN 0.201 nan 8.360 nan 0.000 0.393 8 I N 0.937 121.479 120.570 -0.048 0.000 2.315 8 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 8 I C 0.908 176.936 176.117 -0.149 0.000 1.117 8 I CA 1.190 62.451 61.300 -0.064 0.000 1.404 8 I CB 0.076 38.057 38.000 -0.032 0.000 1.071 8 I HN 0.348 nan 8.210 nan 0.000 0.419 9 I N 0.451 120.879 120.570 -0.237 0.000 2.436 9 I HA 0.137 4.306 4.170 -0.000 0.000 0.289 9 I C -0.183 175.654 176.117 -0.466 0.000 1.010 9 I CA -0.401 60.603 61.300 -0.493 0.000 1.098 9 I CB 1.649 39.082 38.000 -0.945 0.000 1.266 9 I HN 0.029 nan 8.210 nan 0.000 0.434 10 N N 4.925 123.401 118.700 -0.373 0.000 2.482 10 N HA 0.104 4.843 4.740 -0.000 0.000 0.242 10 N C 0.364 175.718 175.510 -0.260 0.000 1.100 10 N CA -0.335 52.582 53.050 -0.221 0.000 0.946 10 N CB 0.524 38.925 38.487 -0.143 0.000 1.227 10 N HN 0.586 nan 8.380 nan 0.000 0.508 11 W N 1.374 122.629 121.300 -0.075 0.000 2.465 11 W HA -0.116 4.544 4.660 -0.000 0.000 0.268 11 W C 2.727 179.201 176.519 -0.074 0.000 1.242 11 W CA 0.621 57.910 57.345 -0.094 0.000 1.248 11 W CB 0.177 29.584 29.460 -0.087 0.000 1.118 11 W HN 0.576 nan 8.180 nan 0.000 0.587 12 T N -1.374 113.258 114.554 0.131 0.000 2.951 12 T HA -0.140 4.210 4.350 -0.000 0.000 0.268 12 T C 1.639 176.361 174.700 0.035 0.000 1.073 12 T CA 1.241 63.390 62.100 0.081 0.000 1.134 12 T CB -0.158 68.742 68.868 0.053 0.000 0.884 12 T HN -0.115 nan 8.240 nan 0.000 0.479 13 I N 0.763 121.325 120.570 -0.013 0.000 2.162 13 I HA 0.067 4.237 4.170 -0.000 0.000 0.238 13 I C 2.422 178.511 176.117 -0.047 0.000 1.076 13 I CA 0.779 62.054 61.300 -0.043 0.000 1.353 13 I CB -1.419 36.528 38.000 -0.088 0.000 1.063 13 I HN 0.310 nan 8.210 nan 0.000 0.408 14 L N 1.280 122.439 121.223 -0.107 0.000 2.131 14 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 14 L C 1.959 178.842 176.870 0.021 0.000 1.092 14 L CA 1.761 56.528 54.840 -0.122 0.000 0.759 14 L CB -1.087 40.756 42.059 -0.361 0.000 0.903 14 L HN 0.260 nan 8.230 nan 0.000 0.435 15 N N -0.998 117.770 118.700 0.114 0.000 2.223 15 N HA -0.175 4.564 4.740 -0.000 0.000 0.185 15 N C 1.472 177.040 175.510 0.097 0.000 1.016 15 N CA 0.882 54.014 53.050 0.136 0.000 0.863 15 N CB 0.079 38.653 38.487 0.144 0.000 0.983 15 N HN 0.372 nan 8.380 nan 0.000 0.429 16 E N 0.869 121.112 120.200 0.073 0.000 2.106 16 E HA -0.115 4.234 4.350 -0.000 0.000 0.192 16 E C 1.989 178.651 176.600 0.103 0.000 0.984 16 E CA 0.637 57.080 56.400 0.072 0.000 0.806 16 E CB -0.044 29.686 29.700 0.050 0.000 0.750 16 E HN 0.449 nan 8.360 nan 0.000 0.458 17 I N 0.752 121.382 120.570 0.100 0.000 2.315 17 I HA -0.178 3.991 4.170 -0.000 0.000 0.248 17 I C 2.384 178.634 176.117 0.221 0.000 1.117 17 I CA 0.910 62.304 61.300 0.156 0.000 1.404 17 I CB -0.571 37.453 38.000 0.041 0.000 1.071 17 I HN 0.057 nan 8.210 nan 0.000 0.419 18 I N 0.196 120.867 120.570 0.167 0.000 2.761 18 I HA -0.159 4.011 4.170 -0.000 0.000 0.261 18 I C 2.447 178.679 176.117 0.192 0.000 1.198 18 I CA 0.499 61.922 61.300 0.206 0.000 1.482 18 I CB -0.202 37.908 38.000 0.182 0.000 1.100 18 I HN 0.061 nan 8.210 nan 0.000 0.445 19 S N 0.641 116.431 115.700 0.150 0.000 2.420 19 S HA -0.116 4.354 4.470 -0.000 0.000 0.237 19 S C 1.753 176.420 174.600 0.111 0.000 1.023 19 S CA 1.269 59.537 58.200 0.113 0.000 0.991 19 S CB -0.154 63.096 63.200 0.084 0.000 0.792 19 S HN 0.424 nan 8.310 nan 0.000 0.488 20 M N 0.540 120.237 119.600 0.161 0.000 2.494 20 M HA 0.110 4.590 4.480 -0.000 0.000 0.232 20 M C 0.250 176.623 176.300 0.122 0.000 1.137 20 M CA 0.264 55.617 55.300 0.088 0.000 1.012 20 M CB -0.009 32.591 32.600 -0.000 0.000 1.567 20 M HN -0.013 nan 8.290 nan 0.000 0.486 21 D N 1.043 121.565 120.400 0.204 0.000 2.363 21 D HA -0.071 4.569 4.640 -0.000 0.000 0.220 21 D C 1.227 177.596 176.300 0.114 0.000 0.994 21 D CA 0.737 54.857 54.000 0.199 0.000 0.890 21 D CB 0.051 40.990 40.800 0.231 0.000 0.906 21 D HN 0.285 nan 8.370 nan 0.000 0.530 22 D N 0.666 121.113 120.400 0.078 0.000 2.144 22 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 22 D C 0.757 177.075 176.300 0.030 0.000 0.978 22 D CA 0.950 54.980 54.000 0.050 0.000 0.833 22 D CB 0.131 40.954 40.800 0.038 0.000 0.961 22 D HN 0.194 nan 8.370 nan 0.000 0.470 23 D N -0.133 120.273 120.400 0.010 0.000 2.462 23 D HA 0.076 4.716 4.640 -0.000 0.000 0.221 23 D C -0.448 175.845 176.300 -0.011 0.000 1.173 23 D CA 0.049 54.046 54.000 -0.006 0.000 0.831 23 D CB 0.900 41.684 40.800 -0.027 0.000 1.001 23 D HN 0.021 nan 8.370 nan 0.000 0.499 24 D N -0.037 120.373 120.400 0.016 0.000 2.668 24 D HA -0.052 4.587 4.640 -0.000 0.000 0.234 24 D C 1.080 177.447 176.300 0.111 0.000 1.349 24 D CA -0.107 53.916 54.000 0.039 0.000 0.889 24 D CB 0.379 41.165 40.800 -0.022 0.000 1.520 24 D HN -0.140 nan 8.370 nan 0.000 0.521 25 S N 0.986 116.743 115.700 0.095 0.000 2.440 25 S HA -0.125 4.345 4.470 -0.000 0.000 0.238 25 S C 0.887 175.571 174.600 0.141 0.000 1.010 25 S CA 0.821 59.088 58.200 0.112 0.000 0.972 25 S CB 0.194 63.443 63.200 0.081 0.000 0.774 25 S HN 0.305 nan 8.310 nan 0.000 0.501 26 D N -0.056 120.427 120.400 0.138 0.000 2.501 26 D HA 0.319 4.959 4.640 -0.000 0.000 0.226 26 D C 0.571 176.961 176.300 0.150 0.000 1.198 26 D CA -0.306 53.764 54.000 0.117 0.000 0.830 26 D CB -0.046 40.795 40.800 0.068 0.000 1.014 26 D HN 0.331 nan 8.370 nan 0.000 0.496 27 F N 2.501 122.480 119.950 0.048 0.000 2.031 27 F HA -0.244 4.282 4.527 -0.001 0.000 0.295 27 F C 2.452 178.278 175.800 0.043 0.000 1.133 27 F CA 2.002 60.027 58.000 0.043 0.000 1.188 27 F CB -0.511 38.519 39.000 0.050 0.000 0.974 27 F HN -0.003 nan 8.300 nan 0.000 0.473 28 S N -0.261 115.386 115.700 -0.088 0.000 2.383 28 S HA -0.239 4.231 4.470 -0.000 0.000 0.227 28 S C 2.185 176.682 174.600 -0.171 0.000 1.026 28 S CA 1.334 59.417 58.200 -0.195 0.000 0.981 28 S CB -0.799 62.478 63.200 0.128 0.000 0.818 28 S HN 0.520 nan 8.310 nan 0.000 0.472 29 K N 1.322 121.612 120.400 -0.183 0.000 2.097 29 K HA -0.003 4.317 4.320 -0.000 0.000 0.206 29 K C 2.267 178.709 176.600 -0.263 0.000 1.049 29 K CA 1.241 57.251 56.287 -0.461 0.000 0.933 29 K CB -0.903 31.311 32.500 -0.477 0.000 0.717 29 K HN 0.500 nan 8.250 nan 0.000 0.442 30 G N 1.097 109.800 108.800 -0.163 0.000 2.418 30 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 30 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 30 G C 1.438 176.266 174.900 -0.119 0.000 1.158 30 G CA 0.651 45.687 45.100 -0.107 0.000 0.771 30 G HN 0.196 nan 8.290 nan 0.000 0.545 31 L N -0.135 120.964 121.223 -0.207 0.000 2.083 31 L HA -0.017 4.322 4.340 -0.000 0.000 0.209 31 L C 2.826 179.661 176.870 -0.060 0.000 1.083 31 L CA 0.722 55.459 54.840 -0.172 0.000 0.752 31 L CB -0.334 41.534 42.059 -0.319 0.000 0.899 31 L HN 0.199 nan 8.230 nan 0.000 0.433 32 I N -0.290 120.231 120.570 -0.081 0.000 2.315 32 I HA -0.280 3.890 4.170 -0.000 0.000 0.248 32 I C 2.358 178.524 176.117 0.081 0.000 1.117 32 I CA 1.253 62.562 61.300 0.014 0.000 1.404 32 I CB -0.018 37.958 38.000 -0.041 0.000 1.071 32 I HN 0.148 nan 8.210 nan 0.000 0.419 33 I N 0.097 120.663 120.570 -0.007 0.000 2.315 33 I HA -0.304 3.865 4.170 -0.000 0.000 0.248 33 I C 2.599 178.735 176.117 0.032 0.000 1.117 33 I CA 1.248 62.553 61.300 0.008 0.000 1.404 33 I CB -0.282 37.699 38.000 -0.032 0.000 1.071 33 I HN 0.343 nan 8.210 nan 0.000 0.419 34 Q N 0.676 120.494 119.800 0.030 0.000 2.079 34 Q HA -0.248 4.092 4.340 -0.000 0.000 0.200 34 Q C 2.280 178.311 176.000 0.052 0.000 0.974 34 Q CA 1.718 57.540 55.803 0.032 0.000 0.840 34 Q CB -0.141 28.612 28.738 0.025 0.000 0.898 34 Q HN 0.466 nan 8.270 nan 0.000 0.430 35 F N 0.888 120.824 119.950 -0.024 0.000 2.102 35 F HA -0.178 4.349 4.527 -0.001 0.000 0.298 35 F C 1.763 177.583 175.800 0.034 0.000 1.105 35 F CA 1.419 59.408 58.000 -0.019 0.000 1.239 35 F CB -0.184 38.797 39.000 -0.031 0.000 0.991 35 F HN 0.057 nan 8.300 nan 0.000 0.474 36 I N 0.293 120.873 120.570 0.017 0.000 2.286 36 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 36 I C 2.054 178.157 176.117 -0.024 0.000 1.115 36 I CA 1.896 63.256 61.300 0.100 0.000 1.392 36 I CB -0.549 37.575 38.000 0.206 0.000 1.065 36 I HN 0.203 nan 8.210 nan 0.000 0.418 37 D N 0.223 120.589 120.400 -0.057 0.000 2.097 37 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 37 D C 2.269 178.474 176.300 -0.158 0.000 0.984 37 D CA 1.292 55.249 54.000 -0.071 0.000 0.826 37 D CB 0.117 40.896 40.800 -0.036 0.000 0.973 37 D HN 0.277 nan 8.370 nan 0.000 0.460 38 Q N -0.216 119.465 119.800 -0.198 0.000 2.084 38 Q HA -0.132 4.207 4.340 -0.000 0.000 0.202 38 Q C 2.260 178.024 176.000 -0.392 0.000 0.978 38 Q CA 1.312 56.999 55.803 -0.193 0.000 0.844 38 Q CB -0.173 28.538 28.738 -0.044 0.000 0.898 38 Q HN 0.329 nan 8.270 nan 0.000 0.426 39 A N 1.056 123.424 122.820 -0.753 0.000 1.883 39 A HA -0.273 4.046 4.320 -0.000 0.000 0.217 39 A C 1.972 178.851 177.584 -1.176 0.000 1.186 39 A CA 1.606 52.909 52.037 -1.223 0.000 0.624 39 A CB -0.555 17.380 19.000 -1.775 0.000 0.822 39 A HN 0.358 nan 8.150 nan 0.000 0.444 40 Q N -1.122 118.279 119.800 -0.665 0.000 2.124 40 Q HA -0.133 4.206 4.340 -0.000 0.000 0.202 40 Q C 2.164 178.050 176.000 -0.190 0.000 0.977 40 Q CA 1.884 57.520 55.803 -0.278 0.000 0.850 40 Q CB -0.351 28.370 28.738 -0.028 0.000 0.901 40 Q HN 0.683 nan 8.270 nan 0.000 0.429 41 T N 0.046 114.473 114.554 -0.212 0.000 2.777 41 T HA -0.105 4.244 4.350 -0.000 0.000 0.266 41 T C 1.888 176.495 174.700 -0.154 0.000 1.040 41 T CA 1.594 63.607 62.100 -0.145 0.000 1.141 41 T CB -0.243 68.544 68.868 -0.135 0.000 0.868 41 T HN 0.302 nan 8.240 nan 0.000 0.444 42 T N 1.722 116.128 114.554 -0.247 0.000 2.821 42 T HA 0.007 4.357 4.350 -0.000 0.000 0.267 42 T C 1.523 176.177 174.700 -0.077 0.000 1.046 42 T CA 0.794 62.783 62.100 -0.186 0.000 1.139 42 T CB -0.366 68.383 68.868 -0.198 0.000 0.871 42 T HN 0.242 nan 8.240 nan 0.000 0.454 43 F N 1.841 121.704 119.950 -0.145 0.000 2.171 43 F HA 0.110 4.637 4.527 -0.001 0.000 0.300 43 F C 2.606 178.356 175.800 -0.084 0.000 1.090 43 F CA 0.042 57.967 58.000 -0.125 0.000 1.293 43 F CB -1.353 37.552 39.000 -0.159 0.000 1.013 43 F HN 0.148 nan 8.300 nan 0.000 0.486 44 A N -0.282 122.599 122.820 0.102 0.000 1.898 44 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 44 A C 2.165 179.758 177.584 0.016 0.000 1.181 44 A CA 1.494 53.557 52.037 0.043 0.000 0.620 44 A CB -0.814 18.194 19.000 0.012 0.000 0.819 44 A HN 0.430 nan 8.150 nan 0.000 0.442 45 Q N -1.047 118.751 119.800 -0.004 0.000 2.167 45 Q HA -0.076 4.264 4.340 -0.000 0.000 0.202 45 Q C 2.149 178.148 176.000 -0.002 0.000 0.970 45 Q CA 1.491 57.283 55.803 -0.018 0.000 0.855 45 Q CB -0.253 28.457 28.738 -0.047 0.000 0.911 45 Q HN 0.701 nan 8.270 nan 0.000 0.438 46 M N -0.103 119.511 119.600 0.024 0.000 2.132 46 M HA -0.209 4.271 4.480 -0.000 0.000 0.263 46 M C 2.232 178.537 176.300 0.009 0.000 1.065 46 M CA 1.323 56.638 55.300 0.026 0.000 1.122 46 M CB -0.050 32.588 32.600 0.063 0.000 1.365 46 M HN 0.098 nan 8.290 nan 0.000 0.411 47 Q N 0.559 120.368 119.800 0.015 0.000 2.124 47 Q HA -0.099 4.241 4.340 -0.000 0.000 0.202 47 Q C 1.866 177.864 176.000 -0.004 0.000 0.977 47 Q CA 1.719 57.521 55.803 -0.001 0.000 0.850 47 Q CB -0.075 28.665 28.738 0.004 0.000 0.901 47 Q HN 0.323 nan 8.270 nan 0.000 0.429 48 R N -0.680 119.818 120.500 -0.003 0.000 2.092 48 R HA -0.103 4.237 4.340 -0.000 0.000 0.231 48 R C 2.213 178.508 176.300 -0.009 0.000 1.119 48 R CA 1.208 57.303 56.100 -0.007 0.000 0.970 48 R CB -0.053 30.241 30.300 -0.011 0.000 0.864 48 R HN 0.361 nan 8.270 nan 0.000 0.440 49 Q N 0.465 120.259 119.800 -0.009 0.000 2.020 49 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 49 Q C 2.164 178.160 176.000 -0.008 0.000 0.982 49 Q CA 1.165 56.962 55.803 -0.010 0.000 0.838 49 Q CB -0.312 28.419 28.738 -0.010 0.000 0.899 49 Q HN 0.180 nan 8.270 nan 0.000 0.423 50 L N 1.558 122.776 121.223 -0.009 0.000 2.081 50 L HA -0.195 4.145 4.340 -0.000 0.000 0.212 50 L C 1.576 178.441 176.870 -0.007 0.000 1.080 50 L CA 1.801 56.635 54.840 -0.010 0.000 0.754 50 L CB -0.913 41.135 42.059 -0.018 0.000 0.893 50 L HN 0.177 nan 8.230 nan 0.000 0.433 51 D N -1.615 118.780 120.400 -0.007 0.000 2.333 51 D HA 0.066 4.706 4.640 -0.000 0.000 0.208 51 D C 1.543 177.840 176.300 -0.005 0.000 0.984 51 D CA 0.968 54.965 54.000 -0.006 0.000 0.873 51 D CB 0.374 41.170 40.800 -0.006 0.000 0.935 51 D HN 0.367 nan 8.370 nan 0.000 0.521 52 G N 0.896 109.693 108.800 -0.006 0.000 3.110 52 G HA2 0.038 3.998 3.960 -0.000 0.000 0.207 52 G HA3 0.038 3.998 3.960 -0.000 0.000 0.207 52 G C 0.837 175.734 174.900 -0.005 0.000 1.841 52 G CA -0.103 44.993 45.100 -0.006 0.000 0.751 52 G HN 0.183 nan 8.290 nan 0.000 0.771 53 E N 0.494 120.689 120.200 -0.007 0.000 2.478 53 E HA 0.058 4.407 4.350 -0.000 0.000 0.198 53 E C 0.067 176.664 176.600 -0.005 0.000 1.046 53 E CA 0.586 56.981 56.400 -0.007 0.000 0.870 53 E CB -0.244 29.450 29.700 -0.010 0.000 0.818 53 E HN 0.438 nan 8.360 nan 0.000 0.527 54 K N 1.041 121.439 120.400 -0.004 0.000 3.077 54 K HA -0.174 4.146 4.320 -0.000 0.000 0.264 54 K C -0.440 176.158 176.600 -0.002 0.000 1.008 54 K CA 0.559 56.845 56.287 -0.001 0.000 0.740 54 K CB -1.712 30.791 32.500 0.006 0.000 1.273 54 K HN 0.227 nan 8.250 nan 0.000 0.477 55 N N 1.611 120.306 118.700 -0.008 0.000 2.401 55 N HA 0.110 4.850 4.740 -0.000 0.000 0.255 55 N C 0.951 176.452 175.510 -0.016 0.000 1.110 55 N CA -0.056 52.986 53.050 -0.013 0.000 0.949 55 N CB 0.614 39.090 38.487 -0.017 0.000 1.110 55 N HN 0.228 nan 8.380 nan 0.000 0.490 56 L N 2.227 123.438 121.223 -0.020 0.000 2.131 56 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 56 L C 1.812 178.662 176.870 -0.033 0.000 1.092 56 L CA 1.054 55.877 54.840 -0.028 0.000 0.759 56 L CB -0.349 41.682 42.059 -0.046 0.000 0.903 56 L HN 0.506 nan 8.230 nan 0.000 0.435 57 T N -1.157 113.377 114.554 -0.034 0.000 2.821 57 T HA -0.188 4.161 4.350 -0.000 0.000 0.267 57 T C 1.766 176.451 174.700 -0.026 0.000 1.046 57 T CA 1.260 63.339 62.100 -0.034 0.000 1.139 57 T CB -0.010 68.837 68.868 -0.035 0.000 0.871 57 T HN 0.194 nan 8.240 nan 0.000 0.454 58 E N 0.945 121.131 120.200 -0.023 0.000 2.106 58 E HA 0.031 4.380 4.350 -0.000 0.000 0.192 58 E C 1.985 178.579 176.600 -0.009 0.000 0.984 58 E CA 0.764 57.152 56.400 -0.020 0.000 0.806 58 E CB -0.443 29.243 29.700 -0.023 0.000 0.750 58 E HN 0.431 nan 8.360 nan 0.000 0.458 59 L N 0.552 121.769 121.223 -0.010 0.000 2.093 59 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 59 L C 2.244 179.118 176.870 0.006 0.000 1.085 59 L CA 1.436 56.274 54.840 -0.004 0.000 0.755 59 L CB -0.465 41.586 42.059 -0.012 0.000 0.904 59 L HN 0.204 nan 8.230 nan 0.000 0.435 60 D N 0.346 120.745 120.400 -0.002 0.000 2.104 60 D HA -0.206 4.434 4.640 -0.000 0.000 0.194 60 D C 1.833 178.166 176.300 0.054 0.000 0.994 60 D CA 1.512 55.518 54.000 0.011 0.000 0.830 60 D CB -0.041 40.752 40.800 -0.013 0.000 0.959 60 D HN 0.173 nan 8.370 nan 0.000 0.452 61 N N -0.218 118.504 118.700 0.038 0.000 2.120 61 N HA -0.072 4.667 4.740 -0.000 0.000 0.188 61 N C 1.986 177.574 175.510 0.131 0.000 1.024 61 N CA 0.562 53.651 53.050 0.065 0.000 0.852 61 N CB -0.415 38.077 38.487 0.008 0.000 1.003 61 N HN 0.290 nan 8.380 nan 0.000 0.424 62 L N -0.158 121.116 121.223 0.085 0.000 2.093 62 L HA -0.012 4.327 4.340 -0.000 0.000 0.208 62 L C 2.350 179.307 176.870 0.145 0.000 1.085 62 L CA 1.255 56.160 54.840 0.107 0.000 0.755 62 L CB -0.721 41.366 42.059 0.047 0.000 0.904 62 L HN 0.222 nan 8.230 nan 0.000 0.435 63 G N -1.411 107.448 108.800 0.099 0.000 2.408 63 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.217 63 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.217 63 G C 1.355 176.291 174.900 0.060 0.000 1.150 63 G CA 0.873 46.012 45.100 0.065 0.000 0.776 63 G HN 0.413 nan 8.290 nan 0.000 0.542 64 H N -0.442 118.651 119.070 0.037 0.000 2.319 64 H HA -0.088 4.468 4.556 -0.000 0.000 0.299 64 H C 2.058 177.412 175.328 0.043 0.000 1.092 64 H CA 1.911 57.978 56.048 0.032 0.000 1.302 64 H CB -0.335 29.451 29.762 0.040 0.000 1.373 64 H HN 0.304 nan 8.280 nan 0.000 0.497 65 F N -0.168 119.816 119.950 0.056 0.000 2.075 65 F HA -0.180 4.347 4.527 -0.001 0.000 0.297 65 F C 2.139 177.911 175.800 -0.047 0.000 1.113 65 F CA 1.327 59.336 58.000 0.015 0.000 1.218 65 F CB -0.377 38.632 39.000 0.015 0.000 0.984 65 F HN 0.264 nan 8.300 nan 0.000 0.472 66 L N 0.955 122.041 121.223 -0.229 0.000 2.217 66 L HA -0.104 4.235 4.340 -0.000 0.000 0.211 66 L C 2.369 179.128 176.870 -0.185 0.000 1.107 66 L CA 1.619 56.295 54.840 -0.274 0.000 0.783 66 L CB -0.900 41.100 42.059 -0.098 0.000 0.919 66 L HN 0.183 nan 8.230 nan 0.000 0.442 67 K N -0.982 119.316 120.400 -0.170 0.000 2.057 67 K HA -0.120 4.200 4.320 -0.000 0.000 0.207 67 K C 1.978 178.451 176.600 -0.211 0.000 1.049 67 K CA 1.314 57.506 56.287 -0.158 0.000 0.931 67 K CB -0.465 31.930 32.500 -0.175 0.000 0.714 67 K HN 0.426 nan 8.250 nan 0.000 0.440 68 G N -0.009 108.605 108.800 -0.310 0.000 2.421 68 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.216 68 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.216 68 G C 1.455 176.211 174.900 -0.239 0.000 1.171 68 G CA 0.979 45.915 45.100 -0.273 0.000 0.775 68 G HN 0.334 nan 8.290 nan 0.000 0.543 69 S N 1.106 116.617 115.700 -0.316 0.000 2.368 69 S HA -0.128 4.341 4.470 -0.000 0.000 0.224 69 S C 2.776 177.282 174.600 -0.157 0.000 1.029 69 S CA 1.652 59.729 58.200 -0.205 0.000 0.988 69 S CB -0.288 62.782 63.200 -0.216 0.000 0.838 69 S HN 0.626 nan 8.310 nan 0.000 0.462 70 S N 2.482 118.108 115.700 -0.123 0.000 2.387 70 S HA 0.115 4.585 4.470 -0.000 0.000 0.226 70 S C 2.088 176.542 174.600 -0.244 0.000 1.026 70 S CA 0.713 58.751 58.200 -0.271 0.000 0.972 70 S CB -0.624 62.540 63.200 -0.061 0.000 0.814 70 S HN 0.493 nan 8.310 nan 0.000 0.477 71 A N 2.249 124.973 122.820 -0.160 0.000 1.902 71 A HA 0.278 4.598 4.320 -0.000 0.000 0.217 71 A C 2.493 179.991 177.584 -0.144 0.000 1.181 71 A CA 1.705 53.665 52.037 -0.130 0.000 0.623 71 A CB -1.423 17.517 19.000 -0.099 0.000 0.818 71 A HN 0.845 nan 8.150 nan 0.000 0.443 72 A N -0.795 121.934 122.820 -0.151 0.000 2.067 72 A HA 0.113 4.433 4.320 -0.000 0.000 0.219 72 A C 1.818 179.308 177.584 -0.156 0.000 1.158 72 A CA 1.249 53.209 52.037 -0.128 0.000 0.661 72 A CB -0.386 18.549 19.000 -0.108 0.000 0.801 72 A HN 0.463 nan 8.150 nan 0.000 0.452 73 L N -1.591 119.491 121.223 -0.235 0.000 2.667 73 L HA 0.282 4.622 4.340 -0.000 0.000 0.232 73 L C 1.490 178.178 176.870 -0.302 0.000 1.138 73 L CA 0.446 55.118 54.840 -0.279 0.000 0.921 73 L CB 0.132 41.957 42.059 -0.390 0.000 1.180 73 L HN 0.526 nan 8.230 nan 0.000 0.487 74 G N 0.711 109.356 108.800 -0.257 0.000 2.143 74 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.249 74 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.249 74 G C 0.250 174.984 174.900 -0.277 0.000 0.981 74 G CA -0.268 44.679 45.100 -0.255 0.000 0.665 74 G HN 0.251 nan 8.290 nan 0.000 0.528 75 L N 1.388 122.441 121.223 -0.283 0.000 2.399 75 L HA 0.248 4.588 4.340 -0.000 0.000 0.257 75 L C 1.974 178.777 176.870 -0.113 0.000 1.236 75 L CA 0.191 54.894 54.840 -0.229 0.000 1.144 75 L CB 0.175 42.048 42.059 -0.309 0.000 1.379 75 L HN 0.554 nan 8.230 nan 0.000 0.414 76 Q N 0.524 120.271 119.800 -0.089 0.000 2.331 76 Q HA -0.047 4.292 4.340 -0.000 0.000 0.203 76 Q C 1.706 177.742 176.000 0.060 0.000 0.944 76 Q CA 0.498 56.287 55.803 -0.023 0.000 0.892 76 Q CB 0.072 28.783 28.738 -0.044 0.000 0.983 76 Q HN 0.526 nan 8.270 nan 0.000 0.482 77 R N 0.603 121.132 120.500 0.048 0.000 2.093 77 R HA 0.104 4.444 4.340 -0.000 0.000 0.224 77 R C 2.193 178.625 176.300 0.220 0.000 1.101 77 R CA 1.033 57.199 56.100 0.110 0.000 0.979 77 R CB -0.107 30.219 30.300 0.043 0.000 0.877 77 R HN 0.277 nan 8.270 nan 0.000 0.441 78 I N 0.684 121.361 120.570 0.178 0.000 2.226 78 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 78 I C 2.594 178.825 176.117 0.189 0.000 1.100 78 I CA 1.242 62.676 61.300 0.224 0.000 1.374 78 I CB -0.427 37.728 38.000 0.258 0.000 1.057 78 I HN 0.167 nan 8.210 nan 0.000 0.413 79 A N 0.178 123.075 122.820 0.129 0.000 1.908 79 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 79 A C 2.119 179.779 177.584 0.127 0.000 1.181 79 A CA 1.608 53.693 52.037 0.081 0.000 0.627 79 A CB -1.227 17.790 19.000 0.029 0.000 0.818 79 A HN 0.665 nan 8.150 nan 0.000 0.445 80 W N 0.666 121.978 121.300 0.021 0.000 2.355 80 W HA -0.191 4.468 4.660 -0.000 0.000 0.309 80 W C 1.965 178.531 176.519 0.079 0.000 1.206 80 W CA 2.438 59.807 57.345 0.040 0.000 1.284 80 W CB -0.259 29.223 29.460 0.036 0.000 1.145 80 W HN 0.110 nan 8.180 nan 0.000 0.502 81 V N -0.049 120.052 119.914 0.312 0.000 2.427 81 V HA -0.345 3.775 4.120 -0.000 0.000 0.248 81 V C 2.279 178.350 176.094 -0.039 0.000 1.051 81 V CA 1.806 64.197 62.300 0.152 0.000 1.048 81 V CB -1.361 30.646 31.823 0.306 0.000 0.666 81 V HN 0.347 nan 8.190 nan 0.000 0.456 82 C N -0.043 119.262 119.300 0.009 0.000 2.425 82 C HA -0.163 4.297 4.460 -0.000 0.000 0.277 82 C C 2.779 177.715 174.990 -0.091 0.000 1.280 82 C CA 1.360 60.363 59.018 -0.024 0.000 1.744 82 C CB -0.858 26.886 27.740 0.007 0.000 1.989 82 C HN 0.712 nan 8.230 nan 0.000 0.491 83 E N 0.616 120.733 120.200 -0.139 0.000 2.153 83 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 83 E C 2.300 178.764 176.600 -0.227 0.000 0.988 83 E CA 0.965 57.259 56.400 -0.177 0.000 0.811 83 E CB -0.014 29.562 29.700 -0.206 0.000 0.746 83 E HN 0.518 nan 8.360 nan 0.000 0.466 84 R N 0.370 120.673 120.500 -0.328 0.000 2.066 84 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 84 R C 2.509 178.707 176.300 -0.170 0.000 1.131 84 R CA 1.010 56.947 56.100 -0.271 0.000 0.955 84 R CB -0.768 29.372 30.300 -0.266 0.000 0.851 84 R HN 0.350 nan 8.270 nan 0.000 0.432 85 I N 1.478 121.942 120.570 -0.177 0.000 2.151 85 I HA -0.334 3.836 4.170 -0.000 0.000 0.243 85 I C 2.724 178.791 176.117 -0.083 0.000 1.080 85 I CA 1.495 62.712 61.300 -0.139 0.000 1.339 85 I CB -0.344 37.589 38.000 -0.113 0.000 1.039 85 I HN 0.253 nan 8.210 nan 0.000 0.409 86 Q N 0.345 120.104 119.800 -0.068 0.000 2.061 86 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 86 Q C 2.007 177.975 176.000 -0.053 0.000 0.984 86 Q CA 1.637 57.417 55.803 -0.038 0.000 0.846 86 Q CB -0.171 28.557 28.738 -0.016 0.000 0.902 86 Q HN 0.509 nan 8.270 nan 0.000 0.421 87 N N 0.361 119.017 118.700 -0.073 0.000 2.270 87 N HA -0.064 4.675 4.740 -0.000 0.000 0.181 87 N C 1.789 177.252 175.510 -0.077 0.000 1.016 87 N CA 0.705 53.709 53.050 -0.076 0.000 0.870 87 N CB -0.117 38.319 38.487 -0.085 0.000 0.979 87 N HN 0.196 nan 8.380 nan 0.000 0.431 88 L N -0.054 121.139 121.223 -0.050 0.000 2.056 88 L HA -0.037 4.302 4.340 -0.000 0.000 0.207 88 L C 2.318 179.171 176.870 -0.028 0.000 1.078 88 L CA 1.280 56.133 54.840 0.022 0.000 0.749 88 L CB -0.709 41.374 42.059 0.040 0.000 0.901 88 L HN 0.191 nan 8.230 nan 0.000 0.433 89 G N -0.389 108.377 108.800 -0.057 0.000 2.443 89 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.219 89 G C 1.648 176.471 174.900 -0.130 0.000 1.131 89 G CA 0.160 45.212 45.100 -0.079 0.000 0.775 89 G HN 0.309 nan 8.290 nan 0.000 0.547 90 R N -0.172 120.253 120.500 -0.126 0.000 2.317 90 R HA 0.213 4.553 4.340 -0.000 0.000 0.208 90 R C 0.555 176.740 176.300 -0.192 0.000 0.914 90 R CA -0.024 55.997 56.100 -0.131 0.000 1.060 90 R CB 0.069 30.318 30.300 -0.084 0.000 1.015 90 R HN 0.175 nan 8.270 nan 0.000 0.498 91 K N -0.544 119.671 120.400 -0.308 0.000 3.069 91 K HA -0.239 4.081 4.320 -0.000 0.000 0.267 91 K C 0.440 176.917 176.600 -0.205 0.000 1.082 91 K CA 0.771 56.798 56.287 -0.433 0.000 0.782 91 K CB -1.062 31.101 32.500 -0.563 0.000 1.230 91 K HN 0.264 nan 8.250 nan 0.000 0.488 92 M N -0.352 119.135 119.600 -0.188 0.000 2.501 92 M HA 0.005 4.485 4.480 -0.000 0.000 0.261 92 M C 0.617 176.760 176.300 -0.262 0.000 1.129 92 M CA 1.007 56.219 55.300 -0.146 0.000 1.126 92 M CB 0.442 32.997 32.600 -0.076 0.000 1.359 92 M HN 0.193 nan 8.290 nan 0.000 0.471 93 Q N -1.005 118.601 119.800 -0.323 0.000 2.399 93 Q HA 0.296 4.636 4.340 -0.000 0.000 0.276 93 Q C -0.430 175.339 176.000 -0.385 0.000 1.098 93 Q CA -0.508 55.114 55.803 -0.302 0.000 0.827 93 Q CB 1.596 30.294 28.738 -0.065 0.000 1.386 93 Q HN 0.252 nan 8.270 nan 0.000 0.443 94 H N 0.407 119.622 119.070 0.243 0.000 3.052 94 H HA 0.267 4.823 4.556 -0.000 0.000 0.257 94 H C -1.121 174.348 175.328 0.235 0.000 1.193 94 H CA 0.214 56.383 56.048 0.200 0.000 1.072 94 H CB 0.850 30.698 29.762 0.143 0.000 1.685 94 H HN 0.413 nan 8.280 nan 0.000 0.630 95 F N 1.079 121.102 119.950 0.122 0.000 2.654 95 F HA 0.517 5.044 4.527 -0.000 0.000 0.308 95 F C -2.190 173.724 175.800 0.190 0.000 1.108 95 F CA -1.922 56.149 58.000 0.119 0.000 0.957 95 F CB 2.170 41.225 39.000 0.092 0.000 1.309 95 F HN -0.129 nan 8.300 nan 0.000 0.446 96 F N 5.322 124.725 119.950 -0.912 0.000 2.596 96 F HA 0.694 5.221 4.527 -0.001 0.000 0.311 96 F C -2.802 172.462 175.800 -0.893 0.000 1.116 96 F CA -2.049 55.574 58.000 -0.627 0.000 0.957 96 F CB 1.902 40.719 39.000 -0.303 0.000 1.250 96 F HN 0.243 nan 8.300 nan 0.000 0.444 97 P HA 0.259 nan 4.420 nan 0.000 0.274 97 P C -1.225 175.845 177.300 -0.382 0.000 1.256 97 P CA -0.283 62.442 63.100 -0.625 0.000 0.795 97 P CB 0.613 32.075 31.700 -0.397 0.000 1.038 98 N N -0.335 118.273 118.700 -0.152 0.000 2.424 98 N HA 0.088 4.828 4.740 -0.000 0.000 0.257 98 N C 1.126 176.615 175.510 -0.035 0.000 1.250 98 N CA -0.403 52.620 53.050 -0.044 0.000 0.946 98 N CB 0.394 38.882 38.487 0.002 0.000 1.175 98 N HN 0.362 nan 8.380 nan 0.000 0.477 99 K N -0.020 120.391 120.400 0.018 0.000 2.103 99 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 99 K C 1.207 177.809 176.600 0.003 0.000 1.048 99 K CA 1.403 57.708 56.287 0.029 0.000 0.930 99 K CB -0.062 32.463 32.500 0.042 0.000 0.716 99 K HN 0.543 nan 8.250 nan 0.000 0.444 100 T N 1.075 115.629 114.554 -0.000 0.000 2.652 100 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 100 T C 1.421 176.109 174.700 -0.020 0.000 1.039 100 T CA 1.729 63.826 62.100 -0.005 0.000 1.153 100 T CB -0.211 68.658 68.868 0.001 0.000 0.863 100 T HN 0.403 nan 8.240 nan 0.000 0.428 101 E N 0.481 120.664 120.200 -0.029 0.000 2.058 101 E HA -0.108 4.242 4.350 -0.000 0.000 0.194 101 E C 2.145 178.701 176.600 -0.073 0.000 0.997 101 E CA 0.813 57.187 56.400 -0.044 0.000 0.801 101 E CB -0.194 29.482 29.700 -0.041 0.000 0.746 101 E HN 0.184 nan 8.360 nan 0.000 0.450 102 L N 0.340 121.510 121.223 -0.088 0.000 2.027 102 L HA -0.141 4.198 4.340 -0.000 0.000 0.206 102 L C 2.342 179.163 176.870 -0.081 0.000 1.074 102 L CA 1.247 56.019 54.840 -0.113 0.000 0.745 102 L CB -0.837 41.173 42.059 -0.082 0.000 0.898 102 L HN 0.043 nan 8.230 nan 0.000 0.433 103 V N -0.110 119.780 119.914 -0.041 0.000 2.515 103 V HA -0.221 3.899 4.120 -0.000 0.000 0.250 103 V C 2.121 178.193 176.094 -0.035 0.000 1.058 103 V CA 1.243 63.527 62.300 -0.027 0.000 1.064 103 V CB -0.597 31.221 31.823 -0.007 0.000 0.675 103 V HN 0.511 nan 8.190 nan 0.000 0.461 104 N N 0.479 119.156 118.700 -0.039 0.000 2.512 104 N HA -0.097 4.642 4.740 -0.000 0.000 0.183 104 N C 1.892 177.372 175.510 -0.049 0.000 1.073 104 N CA 1.579 54.607 53.050 -0.037 0.000 0.911 104 N CB 0.028 38.497 38.487 -0.030 0.000 0.964 104 N HN 0.718 nan 8.380 nan 0.000 0.447 105 T N -1.793 112.717 114.554 -0.074 0.000 3.088 105 T HA 0.121 4.470 4.350 -0.000 0.000 0.259 105 T C 1.044 175.698 174.700 -0.077 0.000 1.122 105 T CA -0.067 61.979 62.100 -0.091 0.000 1.095 105 T CB -0.046 68.733 68.868 -0.149 0.000 0.930 105 T HN 0.009 nan 8.240 nan 0.000 0.508 106 L N 3.118 124.306 121.223 -0.059 0.000 2.499 106 L HA 0.121 4.460 4.340 -0.000 0.000 0.273 106 L C 1.965 178.817 176.870 -0.029 0.000 1.195 106 L CA -0.264 54.551 54.840 -0.042 0.000 0.882 106 L CB 0.665 42.709 42.059 -0.025 0.000 1.133 106 L HN 0.369 nan 8.230 nan 0.000 0.483 107 S N 0.376 116.063 115.700 -0.023 0.000 2.428 107 S HA -0.089 4.381 4.470 -0.000 0.000 0.230 107 S C 0.474 175.073 174.600 -0.003 0.000 1.014 107 S CA 0.355 58.547 58.200 -0.013 0.000 0.957 107 S CB -0.025 63.171 63.200 -0.006 0.000 0.784 107 S HN 0.714 nan 8.310 nan 0.000 0.499 108 D N 0.345 120.747 120.400 0.003 0.000 2.454 108 D HA 0.460 5.100 4.640 -0.000 0.000 0.247 108 D C -0.061 176.242 176.300 0.006 0.000 1.129 108 D CA -0.449 53.556 54.000 0.009 0.000 0.877 108 D CB 1.453 42.265 40.800 0.020 0.000 1.082 108 D HN -0.101 nan 8.370 nan 0.000 0.537 109 K N 0.895 121.297 120.400 0.002 0.000 2.444 109 K HA 0.050 4.369 4.320 -0.000 0.000 0.193 109 K C 1.579 178.182 176.600 0.005 0.000 1.024 109 K CA 0.328 56.615 56.287 0.001 0.000 1.077 109 K CB 0.215 32.714 32.500 -0.003 0.000 0.833 109 K HN 0.361 nan 8.250 nan 0.000 0.517 110 S N -0.281 115.424 115.700 0.008 0.000 2.489 110 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 110 S C 1.805 176.413 174.600 0.012 0.000 0.995 110 S CA 0.335 58.541 58.200 0.009 0.000 0.934 110 S CB -0.261 62.945 63.200 0.009 0.000 0.771 110 S HN 0.401 nan 8.310 nan 0.000 0.522 111 I N 1.543 122.122 120.570 0.015 0.000 2.546 111 I HA 0.018 4.188 4.170 -0.000 0.000 0.255 111 I C 1.813 177.939 176.117 0.015 0.000 1.163 111 I CA 0.978 62.289 61.300 0.019 0.000 1.457 111 I CB -0.002 38.013 38.000 0.024 0.000 1.092 111 I HN 0.470 nan 8.210 nan 0.000 0.434 112 I N -1.726 118.851 120.570 0.012 0.000 3.793 112 I HA 0.168 4.338 4.170 -0.000 0.000 0.315 112 I C 0.115 176.238 176.117 0.010 0.000 1.275 112 I CA -0.004 61.302 61.300 0.011 0.000 1.214 112 I CB -0.633 37.372 38.000 0.010 0.000 1.018 112 I HN -0.023 nan 8.210 nan 0.000 0.439 113 N N 2.949 121.654 118.700 0.009 0.000 2.427 113 N HA 0.326 5.066 4.740 -0.000 0.000 0.269 113 N C 1.132 176.647 175.510 0.009 0.000 1.235 113 N CA 1.080 54.135 53.050 0.008 0.000 0.934 113 N CB 0.984 39.475 38.487 0.007 0.000 1.121 113 N HN 0.609 nan 8.380 nan 0.000 0.480 114 G N 1.372 110.177 108.800 0.008 0.000 2.278 114 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.210 114 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.210 114 G C 0.231 175.136 174.900 0.010 0.000 1.000 114 G CA 0.047 45.152 45.100 0.009 0.000 0.635 114 G HN 0.615 nan 8.290 nan 0.000 0.495 115 I N -0.784 119.792 120.570 0.011 0.000 2.498 115 I HA 0.581 4.750 4.170 -0.000 0.000 0.301 115 I C -0.008 176.116 176.117 0.012 0.000 0.984 115 I CA -1.055 60.252 61.300 0.012 0.000 1.204 115 I CB 1.676 39.684 38.000 0.014 0.000 1.362 115 I HN 0.123 nan 8.210 nan 0.000 0.471 116 N N 5.746 124.453 118.700 0.012 0.000 2.406 116 N HA 0.221 4.960 4.740 -0.000 0.000 0.251 116 N C 1.098 176.616 175.510 0.014 0.000 1.069 116 N CA -0.584 52.473 53.050 0.012 0.000 0.947 116 N CB 1.019 39.513 38.487 0.011 0.000 1.111 116 N HN 0.873 nan 8.380 nan 0.000 0.497 117 I N 0.254 120.832 120.570 0.015 0.000 3.083 117 I HA -0.029 4.141 4.170 -0.000 0.000 0.273 117 I C -0.106 176.021 176.117 0.017 0.000 1.297 117 I CA 0.844 62.154 61.300 0.018 0.000 1.452 117 I CB -0.033 37.978 38.000 0.018 0.000 1.078 117 I HN 0.299 nan 8.210 nan 0.000 0.484 118 D N 1.020 121.428 120.400 0.014 0.000 2.363 118 D HA 0.001 4.641 4.640 -0.000 0.000 0.214 118 D C 1.749 178.054 176.300 0.009 0.000 1.093 118 D CA 0.096 54.102 54.000 0.011 0.000 0.837 118 D CB 0.100 40.907 40.800 0.011 0.000 0.948 118 D HN 0.346 nan 8.370 nan 0.000 0.507 119 E N 1.008 121.215 120.200 0.012 0.000 2.086 119 E HA -0.169 4.181 4.350 -0.000 0.000 0.200 119 E C 0.518 177.125 176.600 0.011 0.000 1.012 119 E CA 1.124 57.532 56.400 0.012 0.000 0.812 119 E CB 0.144 29.854 29.700 0.016 0.000 0.743 119 E HN 0.264 nan 8.360 nan 0.000 0.453 120 D N 0.844 121.250 120.400 0.010 0.000 2.342 120 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 120 D C -0.499 175.792 176.300 -0.014 0.000 1.101 120 D CA -0.048 53.956 54.000 0.006 0.000 0.837 120 D CB -0.096 40.715 40.800 0.018 0.000 0.938 120 D HN 0.023 nan 8.370 nan 0.000 0.508 121 D N 1.651 122.043 120.400 -0.013 0.000 2.443 121 D HA 0.035 4.675 4.640 -0.000 0.000 0.239 121 D C 0.671 176.959 176.300 -0.021 0.000 1.136 121 D CA 0.560 54.547 54.000 -0.023 0.000 0.879 121 D CB 1.020 41.813 40.800 -0.012 0.000 1.195 121 D HN -0.067 nan 8.370 nan 0.000 0.443 122 E N 1.044 121.225 120.200 -0.032 0.000 2.204 122 E HA 0.126 4.475 4.350 -0.000 0.000 0.276 122 E C -0.021 176.566 176.600 -0.020 0.000 0.974 122 E CA -0.530 55.856 56.400 -0.024 0.000 0.815 122 E CB 1.399 31.082 29.700 -0.029 0.000 1.119 122 E HN 0.409 nan 8.360 nan 0.000 0.393 123 E N 2.421 122.614 120.200 -0.013 0.000 2.414 123 E HA 0.026 4.376 4.350 -0.000 0.000 0.263 123 E C -0.385 176.208 176.600 -0.012 0.000 1.000 123 E CA -0.213 56.181 56.400 -0.009 0.000 0.914 123 E CB 0.466 30.163 29.700 -0.005 0.000 0.948 123 E HN 0.357 nan 8.360 nan 0.000 0.444 124 I N 5.494 126.058 120.570 -0.011 0.000 2.347 124 I HA 0.039 4.209 4.170 -0.000 0.000 0.294 124 I C 0.883 176.996 176.117 -0.007 0.000 1.090 124 I CA 0.347 61.640 61.300 -0.012 0.000 1.314 124 I CB 0.433 38.426 38.000 -0.011 0.000 1.423 124 I HN 0.396 nan 8.210 nan 0.000 0.503 125 K N 6.224 126.620 120.400 -0.007 0.000 2.576 125 K HA 0.407 4.727 4.320 -0.000 0.000 0.209 125 K C -0.228 176.371 176.600 -0.001 0.000 1.049 125 K CA -0.166 56.119 56.287 -0.003 0.000 1.140 125 K CB 0.228 32.726 32.500 -0.003 0.000 0.871 125 K HN 0.533 nan 8.250 nan 0.000 0.479 126 I N 2.944 123.513 120.570 -0.001 0.000 2.336 126 I HA 0.033 4.202 4.170 -0.000 0.000 0.292 126 I C 0.345 176.465 176.117 0.005 0.000 0.991 126 I CA -0.716 60.586 61.300 0.003 0.000 1.227 126 I CB 1.213 39.216 38.000 0.004 0.000 1.366 126 I HN 0.120 nan 8.210 nan 0.000 0.466 127 Q N 6.477 126.281 119.800 0.007 0.000 2.259 127 Q HA 0.294 4.633 4.340 -0.000 0.000 0.249 127 Q C -0.546 175.460 176.000 0.009 0.000 0.914 127 Q CA -0.717 55.090 55.803 0.007 0.000 0.904 127 Q CB 1.712 30.454 28.738 0.007 0.000 1.213 127 Q HN 0.422 nan 8.270 nan 0.000 0.428 128 V N 2.676 122.595 119.914 0.008 0.000 2.324 128 V HA -0.006 4.114 4.120 -0.000 0.000 0.244 128 V C 0.503 176.603 176.094 0.010 0.000 1.144 128 V CA -0.091 62.214 62.300 0.008 0.000 1.158 128 V CB -0.676 31.151 31.823 0.006 0.000 1.254 128 V HN 0.727 nan 8.190 nan 0.000 0.492 129 D N 2.894 123.302 120.400 0.013 0.000 2.350 129 D HA 0.035 4.675 4.640 -0.000 0.000 0.249 129 D C 0.660 176.970 176.300 0.016 0.000 1.119 129 D CA -0.164 53.845 54.000 0.014 0.000 0.886 129 D CB 1.844 42.655 40.800 0.017 0.000 1.195 129 D HN 0.524 nan 8.370 nan 0.000 0.437 130 D N 1.885 122.293 120.400 0.013 0.000 2.224 130 D HA -0.082 4.558 4.640 -0.000 0.000 0.205 130 D C 1.481 177.791 176.300 0.017 0.000 0.965 130 D CA 1.016 55.023 54.000 0.013 0.000 0.852 130 D CB 0.490 41.296 40.800 0.009 0.000 0.947 130 D HN 0.270 nan 8.370 nan 0.000 0.494 131 K N 0.003 120.414 120.400 0.018 0.000 2.166 131 K HA 0.019 4.338 4.320 -0.000 0.000 0.201 131 K C 0.289 176.905 176.600 0.027 0.000 1.052 131 K CA 0.158 56.457 56.287 0.019 0.000 0.969 131 K CB -0.173 32.336 32.500 0.015 0.000 0.761 131 K HN 0.099 nan 8.250 nan 0.000 0.459 132 D N 2.871 123.289 120.400 0.030 0.000 2.325 132 D HA -0.033 4.607 4.640 -0.000 0.000 0.251 132 D C 1.002 177.339 176.300 0.062 0.000 1.196 132 D CA -0.017 54.008 54.000 0.041 0.000 0.866 132 D CB 0.875 41.697 40.800 0.036 0.000 1.101 132 D HN 0.092 nan 8.370 nan 0.000 0.476 133 E N 3.043 123.290 120.200 0.079 0.000 2.502 133 E HA -0.105 4.245 4.350 -0.000 0.000 0.194 133 E C 0.089 176.823 176.600 0.222 0.000 1.062 133 E CA 0.223 56.700 56.400 0.128 0.000 0.867 133 E CB -0.069 29.703 29.700 0.120 0.000 0.888 133 E HN 0.319 nan 8.360 nan 0.000 0.510 134 N N 0.849 119.650 118.700 0.169 0.000 2.412 134 N HA 0.015 4.754 4.740 -0.000 0.000 0.184 134 N C 1.438 177.073 175.510 0.207 0.000 1.101 134 N CA 0.372 53.551 53.050 0.215 0.000 0.881 134 N CB 0.270 38.816 38.487 0.099 0.000 0.969 134 N HN 0.089 nan 8.380 nan 0.000 0.459 135 S N 0.859 116.636 115.700 0.127 0.000 2.355 135 S HA 0.031 4.501 4.470 -0.000 0.000 0.222 135 S C 1.771 176.393 174.600 0.036 0.000 1.031 135 S CA 0.564 58.803 58.200 0.067 0.000 0.993 135 S CB 0.036 63.260 63.200 0.040 0.000 0.859 135 S HN 0.116 nan 8.310 nan 0.000 0.453 136 I N 0.649 121.208 120.570 -0.018 0.000 2.286 136 I HA -0.127 4.042 4.170 -0.000 0.000 0.248 136 I C 1.884 177.903 176.117 -0.165 0.000 1.115 136 I CA 1.365 62.589 61.300 -0.128 0.000 1.392 136 I CB -1.572 36.281 38.000 -0.244 0.000 1.065 136 I HN 0.394 nan 8.210 nan 0.000 0.418 137 Y N 0.717 121.043 120.300 0.043 0.000 2.242 137 Y HA -0.120 4.430 4.550 -0.001 0.000 0.291 137 Y C 2.573 178.467 175.900 -0.009 0.000 1.137 137 Y CA 0.836 58.951 58.100 0.024 0.000 1.181 137 Y CB -0.551 37.923 38.460 0.022 0.000 0.989 137 Y HN 0.025 nan 8.280 nan 0.000 0.527 138 L N -0.596 120.707 121.223 0.134 0.000 2.083 138 L HA -0.221 4.119 4.340 -0.000 0.000 0.209 138 L C 2.139 179.014 176.870 0.010 0.000 1.083 138 L CA 1.263 56.136 54.840 0.055 0.000 0.752 138 L CB -0.557 41.530 42.059 0.046 0.000 0.899 138 L HN 0.252 nan 8.230 nan 0.000 0.433 139 I N -0.365 120.207 120.570 0.004 0.000 2.226 139 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 139 I C 2.377 178.473 176.117 -0.034 0.000 1.100 139 I CA 1.362 62.653 61.300 -0.015 0.000 1.374 139 I CB -0.195 37.799 38.000 -0.009 0.000 1.057 139 I HN 0.196 nan 8.210 nan 0.000 0.413 140 L N 0.049 121.252 121.223 -0.034 0.000 2.093 140 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 140 L C 2.456 179.229 176.870 -0.162 0.000 1.085 140 L CA 1.372 56.177 54.840 -0.058 0.000 0.755 140 L CB -0.396 41.654 42.059 -0.015 0.000 0.904 140 L HN 0.235 nan 8.230 nan 0.000 0.435 141 I N -0.262 120.237 120.570 -0.117 0.000 2.353 141 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 141 I C 2.789 178.799 176.117 -0.178 0.000 1.119 141 I CA 0.905 62.104 61.300 -0.167 0.000 1.417 141 I CB -0.372 37.580 38.000 -0.079 0.000 1.078 141 I HN 0.170 nan 8.210 nan 0.000 0.421 142 A N 0.750 123.501 122.820 -0.116 0.000 1.883 142 A HA -0.279 4.041 4.320 -0.000 0.000 0.217 142 A C 2.370 179.874 177.584 -0.134 0.000 1.186 142 A CA 1.917 53.893 52.037 -0.102 0.000 0.624 142 A CB -0.527 18.438 19.000 -0.059 0.000 0.822 142 A HN 0.301 nan 8.150 nan 0.000 0.444 143 K N -0.641 119.676 120.400 -0.139 0.000 2.057 143 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 143 K C 2.190 178.633 176.600 -0.261 0.000 1.049 143 K CA 1.144 57.361 56.287 -0.116 0.000 0.931 143 K CB -0.284 32.200 32.500 -0.027 0.000 0.714 143 K HN 0.419 nan 8.250 nan 0.000 0.440 144 A N 0.892 123.340 122.820 -0.620 0.000 1.930 144 A HA -0.131 4.188 4.320 -0.000 0.000 0.217 144 A C 1.955 179.290 177.584 -0.415 0.000 1.175 144 A CA 1.021 52.477 52.037 -0.968 0.000 0.627 144 A CB -0.460 17.810 19.000 -1.217 0.000 0.815 144 A HN 0.336 nan 8.150 nan 0.000 0.443 145 L N 0.371 121.414 121.223 -0.299 0.000 2.083 145 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 145 L C 1.681 178.389 176.870 -0.270 0.000 1.083 145 L CA 2.049 56.737 54.840 -0.254 0.000 0.752 145 L CB -0.772 41.175 42.059 -0.187 0.000 0.899 145 L HN 0.305 nan 8.230 nan 0.000 0.433 146 N N -0.649 117.942 118.700 -0.182 0.000 2.244 146 N HA -0.187 4.552 4.740 -0.000 0.000 0.183 146 N C 1.808 177.272 175.510 -0.077 0.000 1.016 146 N CA 1.088 54.063 53.050 -0.124 0.000 0.866 146 N CB -0.139 38.310 38.487 -0.064 0.000 0.980 146 N HN 0.464 nan 8.380 nan 0.000 0.430 147 Q N 0.662 120.446 119.800 -0.026 0.000 2.079 147 Q HA 0.104 4.444 4.340 -0.000 0.000 0.200 147 Q C 1.832 177.855 176.000 0.039 0.000 0.974 147 Q CA 1.325 57.177 55.803 0.082 0.000 0.840 147 Q CB -0.257 28.654 28.738 0.290 0.000 0.898 147 Q HN 0.138 nan 8.270 nan 0.000 0.430 148 S N 0.137 115.801 115.700 -0.061 0.000 2.370 148 S HA -0.158 4.312 4.470 -0.000 0.000 0.226 148 S C 1.813 176.304 174.600 -0.182 0.000 1.033 148 S CA 1.381 59.533 58.200 -0.080 0.000 1.011 148 S CB -0.231 62.850 63.200 -0.199 0.000 0.852 148 S HN 0.395 nan 8.310 nan 0.000 0.457 149 R N 0.278 120.551 120.500 -0.379 0.000 2.081 149 R HA -0.028 4.312 4.340 -0.000 0.000 0.235 149 R C 2.344 178.670 176.300 0.043 0.000 1.131 149 R CA 1.127 57.071 56.100 -0.260 0.000 0.960 149 R CB -0.484 29.655 30.300 -0.268 0.000 0.856 149 R HN 0.293 nan 8.270 nan 0.000 0.436 150 L N 1.393 122.633 121.223 0.029 0.000 2.056 150 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 150 L C 1.890 178.829 176.870 0.114 0.000 1.078 150 L CA 1.861 56.742 54.840 0.069 0.000 0.749 150 L CB -0.286 41.804 42.059 0.052 0.000 0.901 150 L HN 0.037 nan 8.230 nan 0.000 0.433 151 E N -0.657 119.630 120.200 0.145 0.000 2.110 151 E HA -0.251 4.099 4.350 -0.000 0.000 0.193 151 E C 2.106 178.865 176.600 0.264 0.000 0.988 151 E CA 1.303 57.811 56.400 0.180 0.000 0.804 151 E CB -0.565 29.257 29.700 0.203 0.000 0.745 151 E HN 0.538 nan 8.360 nan 0.000 0.458 152 F N 2.230 122.283 119.950 0.172 0.000 2.102 152 F HA -0.175 4.352 4.527 0.000 0.000 0.298 152 F C 2.406 178.308 175.800 0.170 0.000 1.105 152 F CA 1.694 59.841 58.000 0.246 0.000 1.239 152 F CB -0.218 39.022 39.000 0.400 0.000 0.991 152 F HN -0.104 nan 8.300 nan 0.000 0.474 153 K N -0.049 120.392 120.400 0.069 0.000 2.032 153 K HA -0.184 4.135 4.320 -0.000 0.000 0.209 153 K C 1.993 178.568 176.600 -0.042 0.000 1.048 153 K CA 1.694 57.944 56.287 -0.062 0.000 0.927 153 K CB -0.440 32.071 32.500 0.019 0.000 0.712 153 K HN 0.227 nan 8.250 nan 0.000 0.441 154 L N 0.987 122.223 121.223 0.021 0.000 2.042 154 L HA -0.129 4.211 4.340 -0.000 0.000 0.210 154 L C 2.462 179.339 176.870 0.012 0.000 1.076 154 L CA 2.125 56.979 54.840 0.023 0.000 0.749 154 L CB -1.190 40.893 42.059 0.041 0.000 0.893 154 L HN 0.347 nan 8.230 nan 0.000 0.432 155 A N -0.814 122.018 122.820 0.020 0.000 1.902 155 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 155 A C 2.448 180.019 177.584 -0.022 0.000 1.181 155 A CA 1.585 53.626 52.037 0.006 0.000 0.623 155 A CB -0.457 18.583 19.000 0.067 0.000 0.818 155 A HN 0.379 nan 8.150 nan 0.000 0.443 156 R N -0.699 119.740 120.500 -0.101 0.000 2.115 156 R HA 0.012 4.351 4.340 -0.000 0.000 0.230 156 R C 1.890 178.176 176.300 -0.024 0.000 1.111 156 R CA 1.366 57.400 56.100 -0.110 0.000 0.976 156 R CB -0.403 29.736 30.300 -0.269 0.000 0.870 156 R HN 0.578 nan 8.270 nan 0.000 0.445 157 I N 0.570 121.131 120.570 -0.014 0.000 2.286 157 I HA -0.205 3.964 4.170 -0.000 0.000 0.245 157 I C 2.212 178.366 176.117 0.062 0.000 1.104 157 I CA 1.042 62.355 61.300 0.022 0.000 1.397 157 I CB -0.120 37.890 38.000 0.017 0.000 1.072 157 I HN 0.084 nan 8.210 nan 0.000 0.417 158 E N 0.784 121.025 120.200 0.069 0.000 2.072 158 E HA -0.147 4.202 4.350 -0.000 0.000 0.191 158 E C 2.339 179.048 176.600 0.182 0.000 0.985 158 E CA 1.196 57.668 56.400 0.120 0.000 0.801 158 E CB -0.261 29.496 29.700 0.096 0.000 0.750 158 E HN 0.470 nan 8.360 nan 0.000 0.452 159 L N 0.556 121.869 121.223 0.150 0.000 2.093 159 L HA -0.114 4.226 4.340 -0.000 0.000 0.208 159 L C 2.461 179.530 176.870 0.332 0.000 1.085 159 L CA 0.766 55.756 54.840 0.250 0.000 0.755 159 L CB -0.244 41.935 42.059 0.199 0.000 0.904 159 L HN -0.002 nan 8.230 nan 0.000 0.435 160 S N -0.249 115.575 115.700 0.207 0.000 2.382 160 S HA -0.163 4.307 4.470 -0.000 0.000 0.228 160 S C 1.929 176.625 174.600 0.161 0.000 1.027 160 S CA 1.192 59.499 58.200 0.177 0.000 0.991 160 S CB -0.084 63.173 63.200 0.095 0.000 0.823 160 S HN 0.356 nan 8.310 nan 0.000 0.469 161 K N -0.251 120.234 120.400 0.142 0.000 2.148 161 K HA -0.081 4.239 4.320 -0.000 0.000 0.204 161 K C 1.958 178.608 176.600 0.084 0.000 1.050 161 K CA 1.114 57.461 56.287 0.099 0.000 0.942 161 K CB -0.225 32.330 32.500 0.092 0.000 0.724 161 K HN 0.443 nan 8.250 nan 0.000 0.446 162 Y N 0.080 120.401 120.300 0.036 0.000 2.184 162 Y HA -0.219 4.332 4.550 0.002 0.000 0.290 162 Y C 1.571 177.378 175.900 -0.156 0.000 1.129 162 Y CA 1.469 59.524 58.100 -0.075 0.000 1.144 162 Y CB -0.121 38.309 38.460 -0.050 0.000 0.995 162 Y HN -0.027 nan 8.280 nan 0.000 0.513 163 Y N 0.563 120.936 120.300 0.121 0.000 2.546 163 Y HA 0.045 4.594 4.550 -0.002 0.000 0.287 163 Y C 1.018 176.905 175.900 -0.022 0.000 1.158 163 Y CA 0.733 58.855 58.100 0.038 0.000 1.307 163 Y CB -0.591 37.956 38.460 0.143 0.000 1.036 163 Y HN 0.218 nan 8.280 nan 0.000 0.532 164 N N 0.543 119.293 118.700 0.084 0.000 2.738 164 N HA -0.209 4.531 4.740 -0.000 0.000 0.249 164 N C -0.617 174.936 175.510 0.072 0.000 1.047 164 N CA 1.301 54.378 53.050 0.045 0.000 0.707 164 N CB -0.968 37.513 38.487 -0.009 0.000 0.937 164 N HN 0.382 nan 8.380 nan 0.000 0.545 165 T N -1.013 113.601 114.554 0.100 0.000 2.733 165 T HA 0.309 4.659 4.350 -0.000 0.000 0.312 165 T C -1.573 173.170 174.700 0.070 0.000 1.590 165 T CA -0.770 61.374 62.100 0.073 0.000 1.005 165 T CB 0.571 69.479 68.868 0.066 0.000 1.528 165 T HN 0.148 nan 8.240 nan 0.000 0.496 166 N N 2.713 121.439 118.700 0.044 0.000 2.405 166 N HA 0.401 5.141 4.740 -0.000 0.000 0.260 166 N C -0.429 175.096 175.510 0.026 0.000 1.152 166 N CA 0.150 53.219 53.050 0.033 0.000 0.948 166 N CB 0.245 38.744 38.487 0.021 0.000 1.111 166 N HN 0.436 nan 8.380 nan 0.000 0.485 167 L N 0.000 121.239 121.223 0.027 0.000 2.949 167 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 167 L CA 0.000 54.848 54.840 0.013 0.000 0.813 167 L CB 0.000 42.080 42.059 0.034 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502