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 1oxk_1_E DATA FIRST_RESID 2 DATA SEQUENCE STIPSEIINW TILNEIISMD XXXXDFSKGL IIQFIDQAQT TFAQMQRQLD DATA SEQUENCE GEKNLTELDN LGHFLKGSSA ALGLQRIAWV CERIQNLGRK MEHFFPNKTE DATA SEQUENCE LVNTLSDKSI INGINIDEDD EEIKXXXXXX 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 0.000 174.746 174.600 0.243 0.000 1.055 2 S CA 0.000 58.286 58.200 0.143 0.000 1.107 2 S CB 0.000 63.266 63.200 0.111 0.000 0.593 3 T N 0.822 115.436 114.554 0.100 0.000 2.652 3 T HA 0.546 4.896 4.350 0.000 0.000 0.319 3 T C 0.917 175.293 174.700 -0.541 0.000 1.029 3 T CA -0.331 61.742 62.100 -0.045 0.000 0.990 3 T CB 0.030 68.776 68.868 -0.203 0.000 1.098 3 T HN 1.029 nan 8.240 nan 0.000 0.520 4 I N 2.143 121.902 120.570 -1.353 0.000 2.648 4 I HA 0.186 4.356 4.170 0.000 0.000 0.284 4 I C -2.181 173.538 176.117 -0.664 0.000 1.153 4 I CA -2.220 58.064 61.300 -1.693 0.000 1.426 4 I CB 0.745 37.722 38.000 -1.705 0.000 1.381 4 I HN 0.426 nan 8.210 nan 0.000 0.571 5 P HA 0.037 nan 4.420 nan 0.000 0.271 5 P C 0.140 177.330 177.300 -0.183 0.000 1.218 5 P CA -0.112 62.864 63.100 -0.207 0.000 0.780 5 P CB 1.083 32.718 31.700 -0.109 0.000 0.901 6 S N 1.329 116.953 115.700 -0.127 0.000 2.383 6 S HA -0.087 4.383 4.470 0.000 0.000 0.227 6 S C 0.435 175.000 174.600 -0.058 0.000 1.026 6 S CA 0.956 59.100 58.200 -0.094 0.000 0.981 6 S CB -0.319 62.841 63.200 -0.068 0.000 0.818 6 S HN 0.466 nan 8.310 nan 0.000 0.472 7 E N 0.301 120.475 120.200 -0.043 0.000 2.227 7 E HA 0.268 4.618 4.350 0.000 0.000 0.282 7 E C 0.703 177.283 176.600 -0.032 0.000 1.015 7 E CA -0.238 56.152 56.400 -0.016 0.000 0.823 7 E CB 1.191 30.896 29.700 0.008 0.000 1.081 7 E HN 0.327 nan 8.360 nan 0.000 0.396 8 I N 2.460 123.020 120.570 -0.017 0.000 2.208 8 I HA -0.192 3.978 4.170 0.000 0.000 0.245 8 I C 0.822 176.876 176.117 -0.104 0.000 1.097 8 I CA 1.270 62.552 61.300 -0.030 0.000 1.363 8 I CB 0.038 38.038 38.000 -0.001 0.000 1.051 8 I HN 0.416 nan 8.210 nan 0.000 0.413 9 I N 0.922 121.395 120.570 -0.161 0.000 2.389 9 I HA 0.145 4.315 4.170 0.000 0.000 0.288 9 I C -0.244 175.649 176.117 -0.374 0.000 0.999 9 I CA -0.631 60.427 61.300 -0.404 0.000 1.129 9 I CB 1.320 38.829 38.000 -0.818 0.000 1.288 9 I HN 0.018 nan 8.210 nan 0.000 0.444 10 N N 5.905 124.415 118.700 -0.316 0.000 2.508 10 N HA 0.046 4.786 4.740 0.000 0.000 0.253 10 N C 0.443 175.803 175.510 -0.250 0.000 1.145 10 N CA 0.031 52.967 53.050 -0.190 0.000 0.973 10 N CB 0.297 38.714 38.487 -0.118 0.000 1.305 10 N HN 0.515 nan 8.380 nan 0.000 0.506 11 W N 1.901 123.156 121.300 -0.075 0.000 2.392 11 W HA -0.103 4.557 4.660 0.000 0.000 0.279 11 W C 2.074 178.550 176.519 -0.070 0.000 1.225 11 W CA 0.626 57.915 57.345 -0.094 0.000 1.233 11 W CB -0.195 29.207 29.460 -0.098 0.000 1.122 11 W HN 0.400 nan 8.180 nan 0.000 0.561 12 T N 0.776 115.404 114.554 0.123 0.000 2.759 12 T HA -0.205 4.145 4.350 0.000 0.000 0.269 12 T C 1.676 176.392 174.700 0.027 0.000 1.042 12 T CA 1.552 63.694 62.100 0.071 0.000 1.140 12 T CB -0.299 68.596 68.868 0.044 0.000 0.864 12 T HN 0.105 nan 8.240 nan 0.000 0.455 13 I N 0.144 120.700 120.570 -0.025 0.000 2.277 13 I HA -0.046 4.125 4.170 0.000 0.000 0.243 13 I C 2.251 178.332 176.117 -0.060 0.000 1.094 13 I CA 0.685 61.955 61.300 -0.050 0.000 1.393 13 I CB -0.268 37.680 38.000 -0.088 0.000 1.078 13 I HN 0.155 nan 8.210 nan 0.000 0.417 14 L N 1.261 122.407 121.223 -0.128 0.000 2.141 14 L HA -0.143 4.197 4.340 0.000 0.000 0.209 14 L C 2.039 178.908 176.870 -0.001 0.000 1.094 14 L CA 1.776 56.524 54.840 -0.153 0.000 0.763 14 L CB -0.963 40.840 42.059 -0.427 0.000 0.908 14 L HN 0.178 nan 8.230 nan 0.000 0.437 15 N N -0.080 118.673 118.700 0.089 0.000 2.205 15 N HA -0.189 4.551 4.740 0.000 0.000 0.186 15 N C 1.731 177.297 175.510 0.093 0.000 1.015 15 N CA 1.098 54.225 53.050 0.129 0.000 0.862 15 N CB -0.180 38.391 38.487 0.141 0.000 0.986 15 N HN 0.415 nan 8.380 nan 0.000 0.429 16 E N 0.583 120.822 120.200 0.066 0.000 2.077 16 E HA -0.075 4.275 4.350 0.000 0.000 0.193 16 E C 2.121 178.779 176.600 0.097 0.000 0.989 16 E CA 0.537 56.976 56.400 0.065 0.000 0.800 16 E CB -0.128 29.598 29.700 0.043 0.000 0.746 16 E HN 0.444 nan 8.360 nan 0.000 0.452 17 I N 0.510 121.144 120.570 0.107 0.000 2.233 17 I HA -0.222 3.948 4.170 0.000 0.000 0.243 17 I C 2.394 178.657 176.117 0.244 0.000 1.093 17 I CA 0.687 62.101 61.300 0.190 0.000 1.380 17 I CB -0.183 37.884 38.000 0.113 0.000 1.067 17 I HN 0.020 nan 8.210 nan 0.000 0.413 18 I N 0.733 121.413 120.570 0.184 0.000 2.286 18 I HA -0.298 3.872 4.170 0.000 0.000 0.248 18 I C 2.670 178.906 176.117 0.198 0.000 1.115 18 I CA 1.599 63.031 61.300 0.221 0.000 1.392 18 I CB -0.396 37.729 38.000 0.208 0.000 1.065 18 I HN 0.315 nan 8.210 nan 0.000 0.418 19 S N 0.603 116.392 115.700 0.148 0.000 2.493 19 S HA -0.160 4.310 4.470 0.000 0.000 0.243 19 S C 1.759 176.421 174.600 0.103 0.000 0.991 19 S CA 1.036 59.301 58.200 0.109 0.000 0.957 19 S CB -0.426 62.821 63.200 0.078 0.000 0.756 19 S HN 0.472 nan 8.310 nan 0.000 0.521 20 M N 1.026 120.712 119.600 0.142 0.000 2.428 20 M HA 0.221 4.702 4.480 0.000 0.000 0.239 20 M C -0.131 176.241 176.300 0.119 0.000 1.121 20 M CA -0.094 55.252 55.300 0.077 0.000 1.019 20 M CB -0.015 32.582 32.600 -0.004 0.000 1.485 20 M HN 0.187 nan 8.290 nan 0.000 0.484 27 F N 3.147 123.120 119.950 0.038 0.000 2.051 27 F HA -0.189 4.338 4.527 0.000 0.000 0.296 27 F C 2.441 178.257 175.800 0.027 0.000 1.122 27 F CA 2.901 60.920 58.000 0.032 0.000 1.201 27 F CB -0.601 38.423 39.000 0.040 0.000 0.978 27 F HN 0.012 nan 8.300 nan 0.000 0.472 28 S N 0.192 115.691 115.700 -0.335 0.000 2.368 28 S HA -0.258 4.212 4.470 0.000 0.000 0.225 28 S C 2.255 176.641 174.600 -0.357 0.000 1.030 28 S CA 1.388 59.355 58.200 -0.388 0.000 0.999 28 S CB -0.922 62.315 63.200 0.062 0.000 0.844 28 S HN 0.548 nan 8.310 nan 0.000 0.459 29 K N 1.423 121.623 120.400 -0.333 0.000 2.057 29 K HA -0.072 4.248 4.320 0.000 0.000 0.207 29 K C 2.330 178.743 176.600 -0.311 0.000 1.049 29 K CA 1.442 57.424 56.287 -0.507 0.000 0.931 29 K CB -1.056 31.177 32.500 -0.445 0.000 0.714 29 K HN 0.514 nan 8.250 nan 0.000 0.440 30 G N 1.549 110.209 108.800 -0.234 0.000 2.442 30 G HA2 -0.254 3.706 3.960 0.000 0.000 0.219 30 G HA3 -0.254 3.706 3.960 0.000 0.000 0.219 30 G C 1.431 176.222 174.900 -0.182 0.000 1.141 30 G CA 0.682 45.685 45.100 -0.161 0.000 0.763 30 G HN 0.294 nan 8.290 nan 0.000 0.554 31 L N 0.523 121.553 121.223 -0.321 0.000 2.093 31 L HA 0.116 4.456 4.340 0.000 0.000 0.208 31 L C 2.529 179.319 176.870 -0.133 0.000 1.085 31 L CA 1.011 55.687 54.840 -0.274 0.000 0.755 31 L CB -0.182 41.575 42.059 -0.503 0.000 0.904 31 L HN 0.076 nan 8.230 nan 0.000 0.435 32 I N -0.472 120.001 120.570 -0.161 0.000 2.252 32 I HA -0.274 3.896 4.170 0.000 0.000 0.245 32 I C 2.488 178.627 176.117 0.037 0.000 1.102 32 I CA 1.485 62.755 61.300 -0.051 0.000 1.385 32 I CB -0.761 37.159 38.000 -0.133 0.000 1.064 32 I HN 0.260 nan 8.210 nan 0.000 0.414 33 I N 0.268 120.812 120.570 -0.043 0.000 2.286 33 I HA -0.326 3.845 4.170 0.000 0.000 0.248 33 I C 2.669 178.790 176.117 0.007 0.000 1.115 33 I CA 1.171 62.462 61.300 -0.015 0.000 1.392 33 I CB -0.348 37.624 38.000 -0.046 0.000 1.065 33 I HN 0.315 nan 8.210 nan 0.000 0.418 34 Q N 0.448 120.247 119.800 -0.001 0.000 2.084 34 Q HA -0.260 4.080 4.340 0.000 0.000 0.202 34 Q C 2.260 178.264 176.000 0.005 0.000 0.978 34 Q CA 1.919 57.723 55.803 0.002 0.000 0.844 34 Q CB -0.141 28.600 28.738 0.004 0.000 0.898 34 Q HN 0.470 nan 8.270 nan 0.000 0.426 35 F N 0.802 120.714 119.950 -0.064 0.000 2.102 35 F HA -0.194 4.334 4.527 0.000 0.000 0.298 35 F C 1.798 177.593 175.800 -0.009 0.000 1.105 35 F CA 1.347 59.308 58.000 -0.065 0.000 1.239 35 F CB -0.231 38.735 39.000 -0.056 0.000 0.991 35 F HN 0.052 nan 8.300 nan 0.000 0.474 36 I N 0.334 120.921 120.570 0.029 0.000 2.163 36 I HA -0.341 3.829 4.170 0.000 0.000 0.243 36 I C 2.019 178.102 176.117 -0.057 0.000 1.085 36 I CA 1.697 63.082 61.300 0.143 0.000 1.347 36 I CB -0.588 37.540 38.000 0.213 0.000 1.044 36 I HN 0.129 nan 8.210 nan 0.000 0.408 37 D N 0.182 120.530 120.400 -0.086 0.000 2.097 37 D HA -0.236 4.404 4.640 0.000 0.000 0.195 37 D C 2.041 178.210 176.300 -0.218 0.000 0.989 37 D CA 1.074 55.010 54.000 -0.107 0.000 0.827 37 D CB -0.410 40.355 40.800 -0.058 0.000 0.966 37 D HN 0.390 nan 8.370 nan 0.000 0.456 38 Q N 0.294 119.929 119.800 -0.274 0.000 2.096 38 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 38 Q C 2.004 177.678 176.000 -0.542 0.000 0.982 38 Q CA 1.675 57.299 55.803 -0.299 0.000 0.850 38 Q CB -0.050 28.518 28.738 -0.283 0.000 0.901 38 Q HN 0.226 nan 8.270 nan 0.000 0.422 39 A N 0.503 122.760 122.820 -0.939 0.000 1.898 39 A HA -0.236 4.084 4.320 0.000 0.000 0.216 39 A C 1.926 178.725 177.584 -1.309 0.000 1.181 39 A CA 1.578 52.770 52.037 -1.408 0.000 0.620 39 A CB -0.533 17.275 19.000 -1.987 0.000 0.819 39 A HN 0.525 nan 8.150 nan 0.000 0.442 40 Q N -0.843 118.495 119.800 -0.770 0.000 2.084 40 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 40 Q C 2.178 178.033 176.000 -0.242 0.000 0.978 40 Q CA 1.922 57.512 55.803 -0.355 0.000 0.844 40 Q CB -0.464 28.213 28.738 -0.101 0.000 0.898 40 Q HN 0.669 nan 8.270 nan 0.000 0.426 41 T N 0.400 114.812 114.554 -0.237 0.000 2.708 41 T HA -0.134 4.216 4.350 0.000 0.000 0.266 41 T C 1.984 176.601 174.700 -0.137 0.000 1.037 41 T CA 1.719 63.735 62.100 -0.141 0.000 1.146 41 T CB -0.417 68.386 68.868 -0.109 0.000 0.865 41 T HN 0.313 nan 8.240 nan 0.000 0.435 42 T N 1.895 116.313 114.554 -0.225 0.000 2.746 42 T HA -0.037 4.313 4.350 0.000 0.000 0.267 42 T C 1.592 176.276 174.700 -0.026 0.000 1.039 42 T CA 0.974 62.997 62.100 -0.128 0.000 1.142 42 T CB -0.433 68.352 68.868 -0.139 0.000 0.866 42 T HN 0.226 nan 8.240 nan 0.000 0.444 43 F N 1.715 121.588 119.950 -0.129 0.000 2.171 43 F HA 0.108 4.635 4.527 0.000 0.000 0.300 43 F C 2.647 178.405 175.800 -0.071 0.000 1.090 43 F CA 0.072 58.006 58.000 -0.110 0.000 1.293 43 F CB -1.424 37.489 39.000 -0.145 0.000 1.013 43 F HN 0.156 nan 8.300 nan 0.000 0.486 44 A N -0.357 122.526 122.820 0.104 0.000 1.898 44 A HA -0.197 4.123 4.320 0.000 0.000 0.216 44 A C 2.164 179.763 177.584 0.026 0.000 1.181 44 A CA 1.350 53.417 52.037 0.050 0.000 0.620 44 A CB -0.792 18.220 19.000 0.019 0.000 0.819 44 A HN 0.425 nan 8.150 nan 0.000 0.442 45 Q N -0.934 118.871 119.800 0.008 0.000 2.124 45 Q HA -0.134 4.206 4.340 0.000 0.000 0.202 45 Q C 2.157 178.163 176.000 0.010 0.000 0.977 45 Q CA 1.709 57.509 55.803 -0.005 0.000 0.850 45 Q CB -0.287 28.433 28.738 -0.030 0.000 0.901 45 Q HN 0.720 nan 8.270 nan 0.000 0.429 46 M N -0.170 119.453 119.600 0.039 0.000 2.099 46 M HA -0.211 4.269 4.480 0.000 0.000 0.262 46 M C 2.295 178.604 176.300 0.015 0.000 1.067 46 M CA 1.390 56.710 55.300 0.034 0.000 1.124 46 M CB -0.159 32.479 32.600 0.063 0.000 1.353 46 M HN 0.091 nan 8.290 nan 0.000 0.410 47 Q N 0.753 120.566 119.800 0.022 0.000 2.112 47 Q HA -0.190 4.150 4.340 0.000 0.000 0.206 47 Q C 2.006 178.007 176.000 0.002 0.000 0.987 47 Q CA 1.855 57.662 55.803 0.007 0.000 0.858 47 Q CB -0.298 28.448 28.738 0.013 0.000 0.905 47 Q HN 0.274 nan 8.270 nan 0.000 0.420 48 R N -0.651 119.851 120.500 0.003 0.000 2.083 48 R HA -0.187 4.153 4.340 0.000 0.000 0.237 48 R C 2.095 178.391 176.300 -0.006 0.000 1.137 48 R CA 1.725 57.823 56.100 -0.003 0.000 0.951 48 R CB -0.118 30.178 30.300 -0.007 0.000 0.851 48 R HN 0.385 nan 8.270 nan 0.000 0.434 49 Q N 0.465 120.261 119.800 -0.007 0.000 2.096 49 Q HA -0.148 4.192 4.340 0.000 0.000 0.204 49 Q C 2.282 178.277 176.000 -0.008 0.000 0.982 49 Q CA 1.320 57.118 55.803 -0.009 0.000 0.850 49 Q CB -0.251 28.482 28.738 -0.009 0.000 0.901 49 Q HN 0.412 nan 8.270 nan 0.000 0.422 50 L N 0.647 121.865 121.223 -0.008 0.000 2.093 50 L HA -0.179 4.161 4.340 0.000 0.000 0.208 50 L C 1.590 178.456 176.870 -0.008 0.000 1.085 50 L CA 1.019 55.853 54.840 -0.009 0.000 0.755 50 L CB -0.202 41.848 42.059 -0.015 0.000 0.904 50 L HN 0.089 nan 8.230 nan 0.000 0.435 51 D N -0.842 119.554 120.400 -0.007 0.000 2.348 51 D HA 0.021 4.661 4.640 0.000 0.000 0.211 51 D C 1.329 177.625 176.300 -0.006 0.000 0.998 51 D CA 0.952 54.948 54.000 -0.006 0.000 0.873 51 D CB 0.481 41.278 40.800 -0.005 0.000 0.925 51 D HN 0.364 nan 8.370 nan 0.000 0.524 52 G N 0.145 108.941 108.800 -0.007 0.000 2.667 52 G HA2 -0.019 3.941 3.960 0.000 0.000 0.209 52 G HA3 -0.019 3.941 3.960 0.000 0.000 0.209 52 G C 1.014 175.909 174.900 -0.008 0.000 1.963 52 G CA -0.150 44.946 45.100 -0.008 0.000 0.728 52 G HN 0.042 nan 8.290 nan 0.000 0.807 53 E N 0.394 120.588 120.200 -0.010 0.000 2.209 53 E HA -0.111 4.239 4.350 0.000 0.000 0.196 53 E C 0.182 176.776 176.600 -0.010 0.000 0.993 53 E CA 0.777 57.170 56.400 -0.011 0.000 0.819 53 E CB -0.152 29.539 29.700 -0.015 0.000 0.745 53 E HN 0.357 nan 8.360 nan 0.000 0.477 54 K N 0.876 121.271 120.400 -0.008 0.000 3.077 54 K HA -0.201 4.119 4.320 0.000 0.000 0.264 54 K C -0.449 176.147 176.600 -0.007 0.000 1.008 54 K CA 0.452 56.736 56.287 -0.005 0.000 0.740 54 K CB -1.602 30.897 32.500 -0.001 0.000 1.273 54 K HN 0.109 nan 8.250 nan 0.000 0.477 55 N N 1.493 120.186 118.700 -0.012 0.000 2.415 55 N HA 0.129 4.869 4.740 0.000 0.000 0.246 55 N C 0.875 176.373 175.510 -0.019 0.000 1.078 55 N CA -0.081 52.959 53.050 -0.017 0.000 0.942 55 N CB 0.626 39.100 38.487 -0.021 0.000 1.140 55 N HN 0.213 nan 8.380 nan 0.000 0.501 56 L N 2.091 123.300 121.223 -0.024 0.000 2.131 56 L HA -0.139 4.201 4.340 0.000 0.000 0.210 56 L C 2.038 178.887 176.870 -0.036 0.000 1.092 56 L CA 0.988 55.809 54.840 -0.031 0.000 0.759 56 L CB -0.316 41.712 42.059 -0.053 0.000 0.903 56 L HN 0.489 nan 8.230 nan 0.000 0.435 57 T N -1.035 113.496 114.554 -0.037 0.000 2.821 57 T HA -0.188 4.162 4.350 0.000 0.000 0.267 57 T C 1.795 176.478 174.700 -0.028 0.000 1.046 57 T CA 1.373 63.450 62.100 -0.037 0.000 1.139 57 T CB 0.039 68.883 68.868 -0.040 0.000 0.871 57 T HN 0.221 nan 8.240 nan 0.000 0.454 58 E N 0.841 121.026 120.200 -0.025 0.000 2.152 58 E HA 0.030 4.380 4.350 0.000 0.000 0.192 58 E C 1.986 178.581 176.600 -0.008 0.000 0.983 58 E CA 0.863 57.250 56.400 -0.021 0.000 0.818 58 E CB -0.452 29.232 29.700 -0.026 0.000 0.758 58 E HN 0.457 nan 8.360 nan 0.000 0.467 59 L N 0.508 121.727 121.223 -0.007 0.000 2.093 59 L HA -0.141 4.199 4.340 0.000 0.000 0.208 59 L C 2.211 179.090 176.870 0.015 0.000 1.085 59 L CA 1.423 56.265 54.840 0.003 0.000 0.755 59 L CB -0.442 41.614 42.059 -0.005 0.000 0.904 59 L HN 0.195 nan 8.230 nan 0.000 0.435 60 D N 0.237 120.641 120.400 0.006 0.000 2.097 60 D HA -0.203 4.437 4.640 0.000 0.000 0.195 60 D C 1.889 178.224 176.300 0.058 0.000 0.989 60 D CA 1.387 55.398 54.000 0.018 0.000 0.827 60 D CB -0.037 40.758 40.800 -0.008 0.000 0.966 60 D HN 0.143 nan 8.370 nan 0.000 0.456 61 N N -0.008 118.716 118.700 0.040 0.000 2.104 61 N HA -0.117 4.623 4.740 0.000 0.000 0.190 61 N C 2.070 177.664 175.510 0.139 0.000 1.024 61 N CA 0.619 53.709 53.050 0.067 0.000 0.853 61 N CB -0.421 38.069 38.487 0.005 0.000 1.008 61 N HN 0.323 nan 8.380 nan 0.000 0.424 62 L N 0.156 121.434 121.223 0.092 0.000 2.093 62 L HA -0.031 4.309 4.340 0.000 0.000 0.208 62 L C 2.425 179.396 176.870 0.169 0.000 1.085 62 L CA 1.138 56.050 54.840 0.121 0.000 0.755 62 L CB -0.743 41.355 42.059 0.065 0.000 0.904 62 L HN 0.202 nan 8.230 nan 0.000 0.435 63 G N -1.050 107.824 108.800 0.124 0.000 2.418 63 G HA2 -0.349 3.611 3.960 0.000 0.000 0.217 63 G HA3 -0.349 3.611 3.960 0.000 0.000 0.217 63 G C 1.348 176.314 174.900 0.110 0.000 1.158 63 G CA 1.081 46.241 45.100 0.100 0.000 0.771 63 G HN 0.446 nan 8.290 nan 0.000 0.545 64 H N -0.358 118.757 119.070 0.075 0.000 2.319 64 H HA -0.118 4.438 4.556 0.000 0.000 0.299 64 H C 2.073 177.469 175.328 0.113 0.000 1.092 64 H CA 1.931 58.025 56.048 0.076 0.000 1.302 64 H CB -0.425 29.380 29.762 0.073 0.000 1.373 64 H HN 0.266 nan 8.280 nan 0.000 0.497 65 F N 0.114 120.059 119.950 -0.009 0.000 2.095 65 F HA -0.146 4.381 4.527 0.000 0.000 0.298 65 F C 2.158 177.904 175.800 -0.091 0.000 1.104 65 F CA 1.457 59.425 58.000 -0.053 0.000 1.232 65 F CB -0.597 38.413 39.000 0.017 0.000 0.987 65 F HN 0.317 nan 8.300 nan 0.000 0.475 66 L N 0.640 121.775 121.223 -0.146 0.000 2.240 66 L HA -0.020 4.320 4.340 0.000 0.000 0.211 66 L C 2.336 179.147 176.870 -0.098 0.000 1.106 66 L CA 1.455 56.172 54.840 -0.206 0.000 0.793 66 L CB -0.985 41.020 42.059 -0.090 0.000 0.927 66 L HN 0.171 nan 8.230 nan 0.000 0.446 67 K N -0.734 119.612 120.400 -0.089 0.000 2.063 67 K HA -0.150 4.170 4.320 0.000 0.000 0.208 67 K C 1.963 178.488 176.600 -0.125 0.000 1.048 67 K CA 1.475 57.718 56.287 -0.073 0.000 0.928 67 K CB -0.529 31.924 32.500 -0.078 0.000 0.713 67 K HN 0.447 nan 8.250 nan 0.000 0.442 68 G N -0.172 108.491 108.800 -0.228 0.000 2.418 68 G HA2 -0.220 3.740 3.960 0.000 0.000 0.217 68 G HA3 -0.220 3.740 3.960 0.000 0.000 0.217 68 G C 1.564 176.367 174.900 -0.161 0.000 1.158 68 G CA 0.913 45.886 45.100 -0.211 0.000 0.771 68 G HN 0.313 nan 8.290 nan 0.000 0.545 69 S N 0.606 116.199 115.700 -0.178 0.000 2.345 69 S HA -0.125 4.345 4.470 0.000 0.000 0.219 69 S C 2.869 177.390 174.600 -0.131 0.000 1.031 69 S CA 1.748 59.894 58.200 -0.090 0.000 0.984 69 S CB -0.351 62.854 63.200 0.008 0.000 0.874 69 S HN 0.629 nan 8.310 nan 0.000 0.451 70 S N 2.138 117.798 115.700 -0.066 0.000 2.368 70 S HA -0.039 4.431 4.470 0.000 0.000 0.225 70 S C 2.056 176.518 174.600 -0.230 0.000 1.030 70 S CA 1.116 59.152 58.200 -0.273 0.000 0.999 70 S CB -0.758 62.453 63.200 0.018 0.000 0.844 70 S HN 0.518 nan 8.310 nan 0.000 0.459 71 A N 2.166 124.910 122.820 -0.127 0.000 1.933 71 A HA 0.328 4.649 4.320 0.000 0.000 0.218 71 A C 2.524 180.035 177.584 -0.122 0.000 1.175 71 A CA 1.686 53.663 52.037 -0.100 0.000 0.628 71 A CB -1.437 17.527 19.000 -0.060 0.000 0.814 71 A HN 0.895 nan 8.150 nan 0.000 0.444 72 A N -0.668 122.075 122.820 -0.129 0.000 2.019 72 A HA 0.065 4.385 4.320 0.000 0.000 0.219 72 A C 1.936 179.431 177.584 -0.148 0.000 1.164 72 A CA 1.306 53.276 52.037 -0.112 0.000 0.644 72 A CB -0.405 18.541 19.000 -0.090 0.000 0.805 72 A HN 0.464 nan 8.150 nan 0.000 0.449 73 L N -1.650 119.431 121.223 -0.236 0.000 2.592 73 L HA 0.215 4.555 4.340 0.000 0.000 0.227 73 L C 1.602 178.290 176.870 -0.304 0.000 1.127 73 L CA 0.518 55.185 54.840 -0.289 0.000 0.884 73 L CB 0.001 41.786 42.059 -0.456 0.000 1.065 73 L HN 0.567 nan 8.230 nan 0.000 0.457 74 G N 0.810 109.456 108.800 -0.256 0.000 2.136 74 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 74 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 74 G C 0.265 175.005 174.900 -0.267 0.000 0.989 74 G CA -0.220 44.730 45.100 -0.251 0.000 0.682 74 G HN 0.262 nan 8.290 nan 0.000 0.522 75 L N 1.304 122.363 121.223 -0.272 0.000 2.422 75 L HA 0.247 4.587 4.340 0.000 0.000 0.256 75 L C 1.995 178.813 176.870 -0.087 0.000 1.202 75 L CA 0.165 54.883 54.840 -0.204 0.000 1.119 75 L CB 0.173 42.072 42.059 -0.266 0.000 1.383 75 L HN 0.551 nan 8.230 nan 0.000 0.411 76 Q N 0.356 120.117 119.800 -0.066 0.000 2.378 76 Q HA -0.070 4.270 4.340 0.000 0.000 0.205 76 Q C 1.631 177.680 176.000 0.082 0.000 0.954 76 Q CA 0.548 56.352 55.803 0.001 0.000 0.901 76 Q CB 0.074 28.800 28.738 -0.020 0.000 0.981 76 Q HN 0.541 nan 8.270 nan 0.000 0.483 77 R N 0.663 121.205 120.500 0.071 0.000 2.073 77 R HA 0.079 4.419 4.340 0.000 0.000 0.229 77 R C 2.242 178.694 176.300 0.253 0.000 1.120 77 R CA 1.253 57.436 56.100 0.139 0.000 0.967 77 R CB -0.165 30.180 30.300 0.075 0.000 0.862 77 R HN 0.264 nan 8.270 nan 0.000 0.436 78 I N 0.739 121.438 120.570 0.214 0.000 2.286 78 I HA -0.252 3.918 4.170 0.000 0.000 0.248 78 I C 2.570 178.826 176.117 0.232 0.000 1.115 78 I CA 1.167 62.628 61.300 0.268 0.000 1.392 78 I CB -0.386 37.803 38.000 0.314 0.000 1.065 78 I HN 0.193 nan 8.210 nan 0.000 0.418 79 A N 0.168 123.090 122.820 0.170 0.000 1.902 79 A HA -0.276 4.044 4.320 0.000 0.000 0.217 79 A C 2.116 179.806 177.584 0.176 0.000 1.181 79 A CA 1.576 53.690 52.037 0.128 0.000 0.623 79 A CB -1.175 17.866 19.000 0.067 0.000 0.818 79 A HN 0.665 nan 8.150 nan 0.000 0.443 80 W N 0.564 121.899 121.300 0.058 0.000 2.355 80 W HA -0.165 4.495 4.660 0.000 0.000 0.309 80 W C 1.984 178.575 176.519 0.120 0.000 1.206 80 W CA 2.260 59.649 57.345 0.073 0.000 1.284 80 W CB -0.268 29.228 29.460 0.060 0.000 1.145 80 W HN 0.103 nan 8.180 nan 0.000 0.502 81 V N 0.299 120.425 119.914 0.354 0.000 2.343 81 V HA -0.386 3.735 4.120 0.000 0.000 0.247 81 V C 2.350 178.448 176.094 0.007 0.000 1.051 81 V CA 1.947 64.357 62.300 0.184 0.000 1.036 81 V CB -1.442 30.573 31.823 0.319 0.000 0.654 81 V HN 0.368 nan 8.190 nan 0.000 0.451 82 C N -0.018 119.320 119.300 0.064 0.000 2.403 82 C HA -0.216 4.244 4.460 0.000 0.000 0.277 82 C C 2.791 177.757 174.990 -0.039 0.000 1.248 82 C CA 1.618 60.653 59.018 0.030 0.000 1.762 82 C CB -0.954 26.822 27.740 0.060 0.000 2.014 82 C HN 0.742 nan 8.230 nan 0.000 0.486 83 E N 0.423 120.567 120.200 -0.093 0.000 2.107 83 E HA -0.145 4.206 4.350 0.000 0.000 0.191 83 E C 2.419 178.911 176.600 -0.180 0.000 0.982 83 E CA 0.890 57.215 56.400 -0.125 0.000 0.809 83 E CB -0.030 29.585 29.700 -0.142 0.000 0.756 83 E HN 0.453 nan 8.360 nan 0.000 0.459 84 R N 0.366 120.689 120.500 -0.295 0.000 2.081 84 R HA -0.089 4.251 4.340 0.000 0.000 0.235 84 R C 2.462 178.690 176.300 -0.121 0.000 1.131 84 R CA 1.178 57.136 56.100 -0.237 0.000 0.960 84 R CB -0.703 29.454 30.300 -0.240 0.000 0.856 84 R HN 0.365 nan 8.270 nan 0.000 0.436 85 I N 1.444 121.939 120.570 -0.125 0.000 2.208 85 I HA -0.316 3.854 4.170 0.000 0.000 0.245 85 I C 2.597 178.685 176.117 -0.049 0.000 1.097 85 I CA 1.425 62.667 61.300 -0.097 0.000 1.363 85 I CB -0.264 37.690 38.000 -0.077 0.000 1.051 85 I HN 0.234 nan 8.210 nan 0.000 0.413 86 Q N 0.256 120.035 119.800 -0.036 0.000 2.084 86 Q HA -0.234 4.106 4.340 0.000 0.000 0.202 86 Q C 1.918 177.903 176.000 -0.025 0.000 0.978 86 Q CA 1.883 57.678 55.803 -0.014 0.000 0.844 86 Q CB -0.262 28.480 28.738 0.007 0.000 0.898 86 Q HN 0.560 nan 8.270 nan 0.000 0.426 87 N N 0.128 118.809 118.700 -0.033 0.000 2.216 87 N HA -0.070 4.670 4.740 0.000 0.000 0.183 87 N C 1.682 177.192 175.510 -0.000 0.000 1.017 87 N CA 0.606 53.643 53.050 -0.021 0.000 0.861 87 N CB 0.056 38.529 38.487 -0.022 0.000 0.986 87 N HN 0.100 nan 8.380 nan 0.000 0.428 88 L N -0.276 120.960 121.223 0.021 0.000 2.046 88 L HA -0.067 4.273 4.340 0.000 0.000 0.208 88 L C 2.416 179.299 176.870 0.022 0.000 1.077 88 L CA 1.260 56.158 54.840 0.096 0.000 0.747 88 L CB -0.759 41.348 42.059 0.081 0.000 0.896 88 L HN 0.282 nan 8.230 nan 0.000 0.432 89 G N -0.390 108.395 108.800 -0.024 0.000 2.448 89 G HA2 -0.220 3.740 3.960 0.000 0.000 0.219 89 G HA3 -0.220 3.740 3.960 0.000 0.000 0.219 89 G C 1.663 176.488 174.900 -0.126 0.000 1.127 89 G CA 0.312 45.375 45.100 -0.062 0.000 0.766 89 G HN 0.319 nan 8.290 nan 0.000 0.552 90 R N -0.150 120.280 120.500 -0.117 0.000 2.317 90 R HA 0.200 4.540 4.340 0.000 0.000 0.208 90 R C 0.449 176.623 176.300 -0.211 0.000 0.914 90 R CA -0.010 56.012 56.100 -0.131 0.000 1.060 90 R CB 0.075 30.331 30.300 -0.074 0.000 1.015 90 R HN 0.194 nan 8.270 nan 0.000 0.498 91 K N -0.107 120.085 120.400 -0.348 0.000 3.096 91 K HA -0.184 4.136 4.320 0.000 0.000 0.266 91 K C 0.292 176.817 176.600 -0.125 0.000 1.043 91 K CA 0.525 56.468 56.287 -0.574 0.000 0.758 91 K CB -0.689 31.309 32.500 -0.837 0.000 1.260 91 K HN 0.175 nan 8.250 nan 0.000 0.481 92 M N -0.304 119.283 119.600 -0.021 0.000 2.414 92 M HA 0.137 4.617 4.480 0.000 0.000 0.251 92 M C 0.180 176.528 176.300 0.081 0.000 1.116 92 M CA 0.925 56.245 55.300 0.034 0.000 1.056 92 M CB 0.044 32.649 32.600 0.008 0.000 1.388 92 M HN 0.169 nan 8.290 nan 0.000 0.487 93 E N 0.238 120.516 120.200 0.131 0.000 2.367 93 E HA 0.286 4.636 4.350 0.000 0.000 0.273 93 E C -0.205 176.507 176.600 0.187 0.000 0.903 93 E CA -0.345 56.112 56.400 0.094 0.000 0.764 93 E CB 1.645 31.398 29.700 0.087 0.000 1.252 93 E HN 0.283 nan 8.360 nan 0.000 0.446 94 H N 0.989 120.086 119.070 0.046 0.000 2.904 94 H HA 0.342 4.898 4.556 0.000 0.000 0.242 94 H C -0.983 174.008 175.328 -0.562 0.000 1.193 94 H CA -0.364 55.534 56.048 -0.250 0.000 0.946 94 H CB -0.061 29.477 29.762 -0.374 0.000 2.135 94 H HN 0.221 nan 8.280 nan 0.000 0.652 95 F N 1.017 121.003 119.950 0.059 0.000 2.613 95 F HA 0.581 5.108 4.527 0.000 0.000 0.314 95 F C -1.117 174.792 175.800 0.181 0.000 1.075 95 F CA -1.284 56.773 58.000 0.095 0.000 0.945 95 F CB 2.466 41.483 39.000 0.028 0.000 1.310 95 F HN 0.056 nan 8.300 nan 0.000 0.467 96 F N 2.919 123.004 119.950 0.224 0.000 2.604 96 F HA 0.659 5.186 4.527 0.000 0.000 0.316 96 F C -2.852 173.042 175.800 0.157 0.000 1.136 96 F CA -2.214 55.880 58.000 0.156 0.000 0.989 96 F CB 1.763 40.819 39.000 0.092 0.000 1.258 96 F HN 0.174 nan 8.300 nan 0.000 0.451 97 P HA 0.197 nan 4.420 nan 0.000 0.272 97 P C -1.240 176.023 177.300 -0.062 0.000 1.240 97 P CA -0.232 62.735 63.100 -0.222 0.000 0.791 97 P CB 0.479 32.016 31.700 -0.271 0.000 0.978 98 N N -0.084 118.626 118.700 0.017 0.000 2.379 98 N HA 0.117 4.857 4.740 0.000 0.000 0.260 98 N C 0.798 176.343 175.510 0.059 0.000 1.254 98 N CA -0.413 52.684 53.050 0.077 0.000 0.958 98 N CB 0.436 38.961 38.487 0.063 0.000 1.208 98 N HN 0.243 nan 8.380 nan 0.000 0.532 99 K N -1.017 119.432 120.400 0.082 0.000 2.097 99 K HA -0.098 4.222 4.320 0.000 0.000 0.206 99 K C 1.177 177.798 176.600 0.036 0.000 1.049 99 K CA 1.473 57.804 56.287 0.073 0.000 0.933 99 K CB -0.262 32.282 32.500 0.073 0.000 0.717 99 K HN 0.666 nan 8.250 nan 0.000 0.442 100 T N 0.836 115.405 114.554 0.024 0.000 2.777 100 T HA -0.108 4.243 4.350 0.000 0.000 0.266 100 T C 1.367 176.062 174.700 -0.009 0.000 1.040 100 T CA 1.377 63.482 62.100 0.008 0.000 1.141 100 T CB -0.114 68.758 68.868 0.008 0.000 0.868 100 T HN 0.361 nan 8.240 nan 0.000 0.444 101 E N 0.457 120.647 120.200 -0.017 0.000 2.058 101 E HA -0.099 4.251 4.350 0.000 0.000 0.194 101 E C 2.040 178.602 176.600 -0.063 0.000 0.997 101 E CA 0.837 57.211 56.400 -0.043 0.000 0.801 101 E CB -0.122 29.547 29.700 -0.052 0.000 0.746 101 E HN 0.179 nan 8.360 nan 0.000 0.450 102 L N 0.297 121.486 121.223 -0.057 0.000 2.072 102 L HA -0.113 4.227 4.340 0.000 0.000 0.205 102 L C 2.573 179.409 176.870 -0.056 0.000 1.079 102 L CA 1.279 56.072 54.840 -0.077 0.000 0.752 102 L CB -1.031 41.007 42.059 -0.036 0.000 0.906 102 L HN 0.177 nan 8.230 nan 0.000 0.436 103 V N -2.496 117.405 119.914 -0.020 0.000 2.809 103 V HA -0.087 4.033 4.120 0.000 0.000 0.256 103 V C 2.011 178.089 176.094 -0.028 0.000 1.080 103 V CA 1.314 63.606 62.300 -0.014 0.000 1.102 103 V CB -0.726 31.102 31.823 0.007 0.000 0.705 103 V HN 0.364 nan 8.190 nan 0.000 0.475 104 N N 1.761 120.439 118.700 -0.036 0.000 2.573 104 N HA -0.074 4.666 4.740 0.000 0.000 0.187 104 N C 1.757 177.234 175.510 -0.054 0.000 1.107 104 N CA 1.738 54.764 53.050 -0.039 0.000 0.918 104 N CB -0.271 38.195 38.487 -0.036 0.000 0.966 104 N HN 0.887 nan 8.380 nan 0.000 0.448 105 T N -2.559 111.950 114.554 -0.076 0.000 3.107 105 T HA 0.210 4.560 4.350 0.000 0.000 0.249 105 T C 0.857 175.510 174.700 -0.078 0.000 1.096 105 T CA -0.223 61.821 62.100 -0.094 0.000 1.012 105 T CB -0.012 68.763 68.868 -0.154 0.000 0.977 105 T HN -0.032 nan 8.240 nan 0.000 0.527 106 L N 2.986 124.176 121.223 -0.055 0.000 2.490 106 L HA 0.156 4.496 4.340 0.000 0.000 0.274 106 L C 2.080 178.934 176.870 -0.027 0.000 1.201 106 L CA -0.248 54.569 54.840 -0.037 0.000 0.869 106 L CB 0.717 42.766 42.059 -0.017 0.000 1.123 106 L HN 0.367 nan 8.230 nan 0.000 0.484 107 S N 0.571 116.260 115.700 -0.020 0.000 2.399 107 S HA -0.139 4.331 4.470 0.000 0.000 0.231 107 S C 0.574 175.174 174.600 -0.000 0.000 1.022 107 S CA 0.917 59.111 58.200 -0.009 0.000 0.983 107 S CB -0.024 63.178 63.200 0.003 0.000 0.803 107 S HN 0.742 nan 8.310 nan 0.000 0.480 108 D N 0.330 120.734 120.400 0.006 0.000 2.375 108 D HA 0.338 4.978 4.640 0.000 0.000 0.259 108 D C 0.208 176.513 176.300 0.009 0.000 1.235 108 D CA -0.425 53.581 54.000 0.010 0.000 0.924 108 D CB 1.222 42.035 40.800 0.021 0.000 1.143 108 D HN 0.150 nan 8.370 nan 0.000 0.529 109 K N 1.102 121.503 120.400 0.003 0.000 2.365 109 K HA -0.098 4.223 4.320 0.000 0.000 0.199 109 K C 1.670 178.275 176.600 0.007 0.000 1.045 109 K CA 1.013 57.301 56.287 0.003 0.000 0.962 109 K CB 0.278 32.776 32.500 -0.003 0.000 0.759 109 K HN 0.380 nan 8.250 nan 0.000 0.469 110 S N 1.060 116.764 115.700 0.008 0.000 2.400 110 S HA -0.206 4.264 4.470 0.000 0.000 0.232 110 S C 1.864 176.472 174.600 0.014 0.000 1.025 110 S CA 1.063 59.269 58.200 0.010 0.000 0.993 110 S CB -0.531 62.674 63.200 0.009 0.000 0.808 110 S HN 0.449 nan 8.310 nan 0.000 0.478 111 I N 0.093 120.674 120.570 0.018 0.000 2.761 111 I HA -0.129 4.041 4.170 0.000 0.000 0.266 111 I C 1.632 177.762 176.117 0.021 0.000 1.239 111 I CA 1.105 62.419 61.300 0.023 0.000 1.451 111 I CB -0.085 37.933 38.000 0.030 0.000 1.096 111 I HN 0.309 nan 8.210 nan 0.000 0.465 112 I N 0.205 120.785 120.570 0.018 0.000 3.427 112 I HA -0.026 4.145 4.170 0.000 0.000 0.288 112 I C 0.702 176.828 176.117 0.015 0.000 1.249 112 I CA 0.268 61.579 61.300 0.017 0.000 1.421 112 I CB -0.245 37.764 38.000 0.016 0.000 1.086 112 I HN 0.143 nan 8.210 nan 0.000 0.448 113 N N 1.043 119.751 118.700 0.013 0.000 2.412 113 N HA 0.290 5.030 4.740 0.000 0.000 0.258 113 N C 0.961 176.478 175.510 0.012 0.000 1.236 113 N CA 0.857 53.913 53.050 0.011 0.000 0.882 113 N CB 0.218 38.711 38.487 0.009 0.000 1.066 113 N HN 0.319 nan 8.380 nan 0.000 0.465 114 G N 1.442 110.249 108.800 0.012 0.000 2.137 114 G HA2 -0.236 3.724 3.960 0.000 0.000 0.237 114 G HA3 -0.236 3.724 3.960 0.000 0.000 0.237 114 G C -0.068 174.840 174.900 0.014 0.000 1.002 114 G CA 0.353 45.460 45.100 0.012 0.000 0.702 114 G HN 0.688 nan 8.290 nan 0.000 0.515 115 I N -3.099 117.480 120.570 0.015 0.000 2.802 115 I HA 0.666 4.837 4.170 0.000 0.000 0.298 115 I C -0.623 175.505 176.117 0.018 0.000 1.176 115 I CA -1.657 59.653 61.300 0.017 0.000 1.025 115 I CB 2.045 40.056 38.000 0.020 0.000 1.243 115 I HN -0.017 nan 8.210 nan 0.000 0.424 116 N N 5.085 123.796 118.700 0.019 0.000 2.408 116 N HA 0.299 5.039 4.740 0.000 0.000 0.257 116 N C 0.720 176.244 175.510 0.024 0.000 1.064 116 N CA -0.641 52.421 53.050 0.020 0.000 0.952 116 N CB 0.943 39.442 38.487 0.019 0.000 1.093 116 N HN 0.835 nan 8.380 nan 0.000 0.490 117 I N -0.787 119.798 120.570 0.025 0.000 3.001 117 I HA 0.077 4.247 4.170 0.000 0.000 0.268 117 I C -0.160 175.977 176.117 0.032 0.000 1.267 117 I CA 0.953 62.272 61.300 0.031 0.000 1.472 117 I CB 0.046 38.064 38.000 0.031 0.000 1.089 117 I HN 0.234 nan 8.210 nan 0.000 0.468 118 D N 1.124 121.540 120.400 0.028 0.000 2.369 118 D HA -0.031 4.609 4.640 0.000 0.000 0.211 118 D C 1.742 178.056 176.300 0.024 0.000 1.077 118 D CA 0.288 54.304 54.000 0.026 0.000 0.842 118 D CB 0.356 41.170 40.800 0.024 0.000 0.947 118 D HN 0.493 nan 8.370 nan 0.000 0.509 119 E N 1.160 121.375 120.200 0.026 0.000 2.114 119 E HA -0.202 4.148 4.350 0.000 0.000 0.199 119 E C 0.501 177.117 176.600 0.028 0.000 1.008 119 E CA 1.393 57.809 56.400 0.026 0.000 0.810 119 E CB 0.214 29.931 29.700 0.029 0.000 0.739 119 E HN 0.007 nan 8.360 nan 0.000 0.456 120 D N 0.710 121.128 120.400 0.031 0.000 2.342 120 D HA 0.038 4.678 4.640 0.000 0.000 0.221 120 D C -0.659 175.648 176.300 0.012 0.000 1.101 120 D CA 0.051 54.070 54.000 0.032 0.000 0.837 120 D CB -0.106 40.724 40.800 0.050 0.000 0.938 120 D HN 0.156 nan 8.370 nan 0.000 0.508 121 D N 1.607 122.012 120.400 0.009 0.000 2.414 121 D HA 0.114 4.755 4.640 0.000 0.000 0.242 121 D C 0.676 176.974 176.300 -0.002 0.000 1.129 121 D CA 0.613 54.613 54.000 -0.001 0.000 0.885 121 D CB 1.240 42.044 40.800 0.007 0.000 1.198 121 D HN -0.032 nan 8.370 nan 0.000 0.437 122 E N 0.906 121.099 120.200 -0.012 0.000 2.336 122 E HA 0.317 4.667 4.350 0.000 0.000 0.267 122 E C -0.171 176.421 176.600 -0.012 0.000 0.906 122 E CA -0.672 55.723 56.400 -0.009 0.000 0.781 122 E CB 2.209 31.902 29.700 -0.012 0.000 1.261 122 E HN 0.552 nan 8.360 nan 0.000 0.436 123 E N 1.216 121.412 120.200 -0.007 0.000 2.355 123 E HA 0.742 5.092 4.350 0.000 0.000 0.261 123 E C 0.032 176.627 176.600 -0.010 0.000 0.943 123 E CA -0.795 55.599 56.400 -0.009 0.000 0.806 123 E CB 1.787 31.485 29.700 -0.003 0.000 1.286 123 E HN 0.439 nan 8.360 nan 0.000 0.424 124 I N -3.998 116.565 120.570 -0.010 0.000 3.595 124 I HA 0.686 4.856 4.170 0.000 0.000 0.289 124 I C 0.441 176.554 176.117 -0.007 0.000 1.145 124 I CA -1.335 59.960 61.300 -0.009 0.000 1.071 124 I CB 0.382 38.375 38.000 -0.012 0.000 1.364 124 I HN 0.684 nan 8.210 nan 0.000 0.486 133 E N 2.119 122.338 120.200 0.032 0.000 2.097 133 E HA -0.232 4.118 4.350 0.000 0.000 0.196 133 E C 0.880 177.562 176.600 0.138 0.000 1.000 133 E CA 1.161 57.604 56.400 0.072 0.000 0.804 133 E CB 0.247 30.001 29.700 0.090 0.000 0.740 133 E HN 0.342 nan 8.360 nan 0.000 0.454 134 N N 0.188 118.964 118.700 0.125 0.000 2.364 134 N HA -0.096 4.644 4.740 0.000 0.000 0.183 134 N C 1.743 177.329 175.510 0.127 0.000 1.022 134 N CA 0.788 53.941 53.050 0.172 0.000 0.883 134 N CB -0.339 38.197 38.487 0.081 0.000 0.965 134 N HN 0.003 nan 8.380 nan 0.000 0.438 135 S N 0.956 116.681 115.700 0.042 0.000 2.365 135 S HA -0.073 4.397 4.470 0.000 0.000 0.225 135 S C 1.959 176.530 174.600 -0.048 0.000 1.039 135 S CA 0.801 58.999 58.200 -0.003 0.000 1.033 135 S CB -0.259 62.928 63.200 -0.022 0.000 0.887 135 S HN 0.317 nan 8.310 nan 0.000 0.447 136 I N 0.034 120.525 120.570 -0.131 0.000 2.118 136 I HA -0.274 3.896 4.170 0.000 0.000 0.241 136 I C 2.061 177.989 176.117 -0.314 0.000 1.070 136 I CA 1.705 62.827 61.300 -0.296 0.000 1.327 136 I CB -0.608 37.062 38.000 -0.550 0.000 1.034 136 I HN 0.301 nan 8.210 nan 0.000 0.405 137 Y N 0.552 120.829 120.300 -0.038 0.000 2.263 137 Y HA -0.096 4.454 4.550 0.000 0.000 0.292 137 Y C 2.404 178.279 175.900 -0.041 0.000 1.130 137 Y CA 0.909 58.989 58.100 -0.033 0.000 1.179 137 Y CB -0.611 37.832 38.460 -0.028 0.000 0.998 137 Y HN 0.049 nan 8.280 nan 0.000 0.532 138 L N -0.592 120.685 121.223 0.090 0.000 2.046 138 L HA -0.230 4.110 4.340 0.000 0.000 0.208 138 L C 2.170 179.036 176.870 -0.008 0.000 1.077 138 L CA 1.349 56.208 54.840 0.032 0.000 0.747 138 L CB -0.542 41.530 42.059 0.022 0.000 0.896 138 L HN 0.248 nan 8.230 nan 0.000 0.432 139 I N -0.521 120.035 120.570 -0.023 0.000 2.252 139 I HA -0.289 3.881 4.170 0.000 0.000 0.245 139 I C 2.361 178.455 176.117 -0.039 0.000 1.102 139 I CA 1.221 62.502 61.300 -0.033 0.000 1.385 139 I CB -0.132 37.844 38.000 -0.040 0.000 1.064 139 I HN 0.206 nan 8.210 nan 0.000 0.414 140 L N 0.237 121.434 121.223 -0.043 0.000 2.083 140 L HA -0.205 4.135 4.340 0.000 0.000 0.209 140 L C 2.444 179.228 176.870 -0.144 0.000 1.083 140 L CA 1.370 56.184 54.840 -0.044 0.000 0.752 140 L CB -0.369 41.689 42.059 -0.001 0.000 0.899 140 L HN 0.216 nan 8.230 nan 0.000 0.433 141 I N -0.340 120.166 120.570 -0.107 0.000 2.315 141 I HA -0.249 3.921 4.170 0.000 0.000 0.248 141 I C 2.772 178.790 176.117 -0.164 0.000 1.117 141 I CA 1.025 62.235 61.300 -0.150 0.000 1.404 141 I CB -0.406 37.552 38.000 -0.069 0.000 1.071 141 I HN 0.182 nan 8.210 nan 0.000 0.419 142 A N 0.759 123.516 122.820 -0.106 0.000 1.877 142 A HA -0.278 4.042 4.320 0.000 0.000 0.216 142 A C 2.382 179.899 177.584 -0.111 0.000 1.186 142 A CA 2.000 53.983 52.037 -0.090 0.000 0.620 142 A CB -0.549 18.420 19.000 -0.051 0.000 0.822 142 A HN 0.347 nan 8.150 nan 0.000 0.443 143 K N -0.401 119.933 120.400 -0.109 0.000 2.057 143 K HA -0.095 4.225 4.320 0.000 0.000 0.207 143 K C 2.074 178.547 176.600 -0.211 0.000 1.049 143 K CA 1.280 57.520 56.287 -0.079 0.000 0.931 143 K CB -0.309 32.202 32.500 0.018 0.000 0.714 143 K HN 0.378 nan 8.250 nan 0.000 0.440 144 A N 0.952 123.450 122.820 -0.538 0.000 1.968 144 A HA -0.093 4.227 4.320 0.000 0.000 0.217 144 A C 1.953 179.333 177.584 -0.339 0.000 1.169 144 A CA 0.922 52.458 52.037 -0.835 0.000 0.638 144 A CB -0.450 17.839 19.000 -1.184 0.000 0.812 144 A HN 0.373 nan 8.150 nan 0.000 0.446 145 L N 0.559 121.622 121.223 -0.267 0.000 2.046 145 L HA -0.154 4.186 4.340 0.000 0.000 0.208 145 L C 1.796 178.504 176.870 -0.269 0.000 1.077 145 L CA 2.166 56.853 54.840 -0.256 0.000 0.747 145 L CB -0.921 41.026 42.059 -0.187 0.000 0.896 145 L HN 0.314 nan 8.230 nan 0.000 0.432 146 N N -0.377 118.226 118.700 -0.161 0.000 2.104 146 N HA -0.241 4.499 4.740 0.000 0.000 0.190 146 N C 1.850 177.327 175.510 -0.055 0.000 1.024 146 N CA 1.429 54.421 53.050 -0.098 0.000 0.853 146 N CB -0.300 38.164 38.487 -0.038 0.000 1.008 146 N HN 0.472 nan 8.380 nan 0.000 0.424 147 Q N 0.919 120.721 119.800 0.003 0.000 2.096 147 Q HA 0.003 4.343 4.340 0.000 0.000 0.204 147 Q C 1.841 177.875 176.000 0.058 0.000 0.982 147 Q CA 1.721 57.593 55.803 0.115 0.000 0.850 147 Q CB -0.335 28.610 28.738 0.344 0.000 0.901 147 Q HN 0.236 nan 8.270 nan 0.000 0.422 148 S N -0.005 115.657 115.700 -0.062 0.000 2.382 148 S HA -0.114 4.356 4.470 0.000 0.000 0.228 148 S C 1.810 176.277 174.600 -0.221 0.000 1.027 148 S CA 1.221 59.349 58.200 -0.120 0.000 0.991 148 S CB -0.234 62.776 63.200 -0.316 0.000 0.823 148 S HN 0.386 nan 8.310 nan 0.000 0.469 149 R N 0.452 120.727 120.500 -0.374 0.000 2.081 149 R HA -0.035 4.305 4.340 0.000 0.000 0.235 149 R C 2.337 178.698 176.300 0.101 0.000 1.131 149 R CA 1.178 57.170 56.100 -0.182 0.000 0.960 149 R CB -0.505 29.700 30.300 -0.158 0.000 0.856 149 R HN 0.289 nan 8.270 nan 0.000 0.436 150 L N 1.338 122.599 121.223 0.063 0.000 2.027 150 L HA -0.123 4.217 4.340 0.000 0.000 0.206 150 L C 1.884 178.835 176.870 0.135 0.000 1.074 150 L CA 1.860 56.756 54.840 0.094 0.000 0.745 150 L CB -0.338 41.765 42.059 0.074 0.000 0.898 150 L HN 0.041 nan 8.230 nan 0.000 0.433 151 E N -0.587 119.710 120.200 0.161 0.000 2.118 151 E HA -0.271 4.079 4.350 0.000 0.000 0.195 151 E C 2.110 178.875 176.600 0.275 0.000 0.992 151 E CA 1.485 58.002 56.400 0.195 0.000 0.804 151 E CB -0.588 29.243 29.700 0.218 0.000 0.741 151 E HN 0.560 nan 8.360 nan 0.000 0.458 152 F N 2.036 122.100 119.950 0.190 0.000 2.113 152 F HA -0.127 4.401 4.527 0.000 0.000 0.297 152 F C 2.354 178.261 175.800 0.179 0.000 1.103 152 F CA 1.550 59.708 58.000 0.263 0.000 1.248 152 F CB -0.171 39.092 39.000 0.439 0.000 0.999 152 F HN -0.129 nan 8.300 nan 0.000 0.475 153 K N 0.358 120.807 120.400 0.082 0.000 2.063 153 K HA -0.162 4.158 4.320 0.000 0.000 0.208 153 K C 2.172 178.752 176.600 -0.032 0.000 1.048 153 K CA 1.798 58.055 56.287 -0.051 0.000 0.928 153 K CB -0.333 32.186 32.500 0.031 0.000 0.713 153 K HN 0.381 nan 8.250 nan 0.000 0.442 154 L N 0.277 121.518 121.223 0.030 0.000 2.046 154 L HA -0.162 4.179 4.340 0.000 0.000 0.208 154 L C 2.658 179.541 176.870 0.021 0.000 1.077 154 L CA 1.227 56.086 54.840 0.031 0.000 0.747 154 L CB -0.683 41.407 42.059 0.050 0.000 0.896 154 L HN 0.285 nan 8.230 nan 0.000 0.432 155 A N 0.343 123.180 122.820 0.028 0.000 1.908 155 A HA -0.225 4.095 4.320 0.000 0.000 0.218 155 A C 2.398 179.971 177.584 -0.018 0.000 1.181 155 A CA 1.648 53.694 52.037 0.016 0.000 0.627 155 A CB -0.501 18.544 19.000 0.075 0.000 0.818 155 A HN 0.332 nan 8.150 nan 0.000 0.445 156 R N -0.622 119.817 120.500 -0.103 0.000 2.081 156 R HA -0.057 4.283 4.340 0.000 0.000 0.235 156 R C 2.040 178.326 176.300 -0.024 0.000 1.131 156 R CA 1.556 57.585 56.100 -0.118 0.000 0.960 156 R CB -0.541 29.598 30.300 -0.269 0.000 0.856 156 R HN 0.583 nan 8.270 nan 0.000 0.436 157 I N 1.069 121.630 120.570 -0.015 0.000 2.127 157 I HA -0.302 3.868 4.170 0.000 0.000 0.241 157 I C 2.373 178.531 176.117 0.067 0.000 1.075 157 I CA 1.415 62.730 61.300 0.025 0.000 1.334 157 I CB -0.328 37.686 38.000 0.023 0.000 1.040 157 I HN 0.182 nan 8.210 nan 0.000 0.405 158 E N 0.715 120.961 120.200 0.077 0.000 2.051 158 E HA -0.208 4.142 4.350 0.000 0.000 0.192 158 E C 2.365 179.083 176.600 0.196 0.000 0.991 158 E CA 1.302 57.782 56.400 0.133 0.000 0.799 158 E CB -0.375 29.401 29.700 0.127 0.000 0.748 158 E HN 0.513 nan 8.360 nan 0.000 0.449 159 L N 0.845 122.168 121.223 0.167 0.000 2.046 159 L HA -0.162 4.178 4.340 0.000 0.000 0.208 159 L C 2.637 179.722 176.870 0.357 0.000 1.077 159 L CA 0.887 55.892 54.840 0.275 0.000 0.747 159 L CB -0.348 41.835 42.059 0.207 0.000 0.896 159 L HN 0.013 nan 8.230 nan 0.000 0.432 160 S N 0.154 115.983 115.700 0.214 0.000 2.368 160 S HA -0.215 4.255 4.470 0.000 0.000 0.225 160 S C 1.888 176.589 174.600 0.168 0.000 1.030 160 S CA 1.856 60.163 58.200 0.179 0.000 0.999 160 S CB -0.166 63.088 63.200 0.091 0.000 0.844 160 S HN 0.502 nan 8.310 nan 0.000 0.459 161 K N 0.179 120.667 120.400 0.146 0.000 2.097 161 K HA -0.159 4.161 4.320 0.000 0.000 0.206 161 K C 2.018 178.675 176.600 0.095 0.000 1.049 161 K CA 1.616 57.965 56.287 0.103 0.000 0.933 161 K CB -0.582 31.971 32.500 0.090 0.000 0.717 161 K HN 0.410 nan 8.250 nan 0.000 0.442 162 Y N 0.602 120.925 120.300 0.037 0.000 2.242 162 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 162 Y C 0.995 176.784 175.900 -0.185 0.000 1.137 162 Y CA 1.222 59.271 58.100 -0.086 0.000 1.181 162 Y CB 0.075 38.497 38.460 -0.063 0.000 0.989 162 Y HN 0.031 nan 8.280 nan 0.000 0.527 163 Y N 0.720 121.081 120.300 0.102 0.000 2.468 163 Y HA 0.157 4.707 4.550 0.000 0.000 0.268 163 Y C 0.553 176.436 175.900 -0.028 0.000 1.177 163 Y CA -0.123 57.989 58.100 0.020 0.000 1.265 163 Y CB -0.391 38.143 38.460 0.124 0.000 1.103 163 Y HN 0.109 nan 8.280 nan 0.000 0.522 164 N N 0.959 119.695 118.700 0.060 0.000 2.721 164 N HA -0.213 4.527 4.740 0.000 0.000 0.249 164 N C -0.233 175.316 175.510 0.066 0.000 1.072 164 N CA 1.603 54.672 53.050 0.032 0.000 0.710 164 N CB -1.191 37.289 38.487 -0.012 0.000 0.993 164 N HN 0.338 nan 8.380 nan 0.000 0.547 165 T N -0.439 114.177 114.554 0.103 0.000 3.047 165 T HA 0.252 4.602 4.350 0.000 0.000 0.340 165 T C -1.237 173.507 174.700 0.073 0.000 1.421 165 T CA -0.719 61.427 62.100 0.077 0.000 1.090 165 T CB 0.753 69.664 68.868 0.071 0.000 1.292 165 T HN 0.080 nan 8.240 nan 0.000 0.480 166 N N 3.594 122.320 118.700 0.043 0.000 2.416 166 N HA 0.437 5.177 4.740 0.000 0.000 0.265 166 N C -0.326 175.195 175.510 0.019 0.000 1.195 166 N CA 0.150 53.218 53.050 0.031 0.000 0.943 166 N CB 0.101 38.600 38.487 0.019 0.000 1.115 166 N HN 0.457 nan 8.380 nan 0.000 0.481 167 L N 0.000 121.233 121.223 0.017 0.000 2.949 167 L HA 0.000 4.340 4.340 0.000 0.000 0.249 167 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 167 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 167 L HN 0.000 nan 8.230 nan 0.000 0.502