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 1pis_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.367 177.584 -0.362 0.000 1.274 1 A CA 0.000 52.089 52.037 0.087 0.000 0.836 1 A CB 0.000 19.180 19.000 0.300 0.000 0.831 2 L N 2.040 123.208 121.223 -0.091 0.000 2.949 2 L HA -0.017 1.706 4.340 -4.362 0.000 0.263 2 L C 1.489 178.335 176.870 -0.041 0.000 1.190 2 L CA 0.860 55.639 54.840 -0.103 0.000 1.022 2 L CB -2.049 39.954 42.059 -0.094 0.000 1.313 2 L HN 0.874 nan 8.230 nan 0.000 0.413 3 W N -0.918 120.502 121.300 0.200 0.000 2.525 3 W HA -0.053 2.008 4.660 -4.332 0.000 0.288 3 W C 1.377 177.969 176.519 0.121 0.000 1.200 3 W CA -0.104 57.332 57.345 0.151 0.000 1.349 3 W CB -0.548 28.972 29.460 0.101 0.000 1.102 3 W HN 0.221 nan 8.180 nan 0.000 0.558 4 Q N 1.309 121.086 119.800 -0.039 0.000 2.482 4 Q HA -0.102 1.621 4.340 -4.362 0.000 0.209 4 Q C 1.680 177.702 176.000 0.037 0.000 0.961 4 Q CA 0.318 56.189 55.803 0.112 0.000 0.945 4 Q CB -0.870 28.012 28.738 0.240 0.000 1.012 4 Q HN 0.370 nan 8.270 nan 0.000 0.515 5 F N 1.203 121.060 119.950 -0.156 0.000 2.171 5 F HA -0.198 1.729 4.527 -4.333 0.000 0.300 5 F C 1.668 177.434 175.800 -0.056 0.000 1.090 5 F CA 1.364 59.306 58.000 -0.097 0.000 1.293 5 F CB 0.136 39.098 39.000 -0.063 0.000 1.013 5 F HN 0.040 nan 8.300 nan 0.000 0.486 6 R N 0.770 121.151 120.500 -0.197 0.000 2.080 6 R HA -0.150 1.573 4.340 -4.362 0.000 0.236 6 R C 2.471 178.688 176.300 -0.138 0.000 1.137 6 R CA 1.750 57.723 56.100 -0.212 0.000 0.943 6 R CB -1.332 28.945 30.300 -0.040 0.000 0.846 6 R HN 0.248 nan 8.270 nan 0.000 0.431 7 S N 0.657 116.357 115.700 0.001 0.000 2.381 7 S HA -0.318 1.535 4.470 -4.362 0.000 0.230 7 S C 1.889 176.473 174.600 -0.027 0.000 1.052 7 S CA 1.959 60.217 58.200 0.097 0.000 1.068 7 S CB -0.340 63.015 63.200 0.259 0.000 0.918 7 S HN 0.234 nan 8.310 nan 0.000 0.448 8 M N 0.720 120.086 119.600 -0.389 0.000 2.082 8 M HA -0.110 1.753 4.480 -4.362 0.000 0.258 8 M C 1.489 177.497 176.300 -0.486 0.000 1.071 8 M CA 1.715 56.433 55.300 -0.969 0.000 1.103 8 M CB -0.464 31.734 32.600 -0.669 0.000 1.307 8 M HN 0.270 nan 8.290 nan 0.000 0.409 9 I N -0.393 119.957 120.570 -0.366 0.000 3.444 9 I HA -0.137 1.416 4.170 -4.362 0.000 0.287 9 I C 1.532 177.591 176.117 -0.096 0.000 1.302 9 I CA 0.168 61.361 61.300 -0.179 0.000 1.368 9 I CB -0.596 37.311 38.000 -0.155 0.000 1.048 9 I HN 0.110 nan 8.210 nan 0.000 0.487 10 K N 0.711 121.053 120.400 -0.097 0.000 1.995 10 K HA 0.013 1.716 4.320 -4.362 0.000 0.207 10 K C 2.134 178.736 176.600 0.003 0.000 1.041 10 K CA 0.977 57.234 56.287 -0.051 0.000 0.942 10 K CB -1.319 31.161 32.500 -0.034 0.000 0.731 10 K HN 0.244 nan 8.250 nan 0.000 0.439 11 c N 1.244 119.884 118.600 0.068 0.000 2.260 11 c HA -0.260 1.693 4.570 -4.362 0.000 0.258 11 c C 2.685 176.818 174.090 0.071 0.000 1.091 11 c CA 1.956 58.361 56.329 0.127 0.000 1.816 11 c CB -1.178 41.546 42.510 0.356 0.000 1.941 11 c HN 0.647 nan 8.230 nan 0.000 0.412 12 A N -1.045 121.794 122.820 0.032 0.000 2.251 12 A HA 0.331 2.034 4.320 -4.362 0.000 0.209 12 A C 0.653 178.260 177.584 0.038 0.000 1.187 12 A CA 0.525 52.576 52.037 0.024 0.000 0.823 12 A CB -0.152 18.841 19.000 -0.012 0.000 0.846 12 A HN 0.606 nan 8.150 nan 0.000 0.486 13 I N 1.504 122.103 120.570 0.048 0.000 2.557 13 I HA 0.231 1.784 4.170 -4.362 0.000 0.277 13 I C -2.788 173.343 176.117 0.022 0.000 1.106 13 I CA -2.286 59.059 61.300 0.075 0.000 1.180 13 I CB 0.137 38.245 38.000 0.180 0.000 1.392 13 I HN -0.030 nan 8.210 nan 0.000 0.506 14 P HA 0.229 nan 4.420 nan 0.000 0.263 14 P C 0.978 178.277 177.300 -0.002 0.000 1.276 14 P CA 0.846 63.945 63.100 -0.001 0.000 0.986 14 P CB 0.715 32.418 31.700 0.006 0.000 1.105 15 G N 2.549 111.331 108.800 -0.030 0.000 2.780 15 G HA2 -0.194 1.149 3.960 -4.362 0.000 0.237 15 G HA3 -0.194 1.149 3.960 -4.362 0.000 0.237 15 G C 0.245 175.115 174.900 -0.051 0.000 1.965 15 G CA -0.318 44.764 45.100 -0.031 0.000 1.577 15 G HN 0.489 nan 8.290 nan 0.000 0.543 16 S N 1.472 117.186 115.700 0.023 0.000 2.566 16 S HA 0.434 2.287 4.470 -4.362 0.000 0.280 16 S C -0.177 174.385 174.600 -0.064 0.000 1.343 16 S CA 0.097 58.346 58.200 0.081 0.000 1.036 16 S CB 0.280 63.642 63.200 0.269 0.000 0.866 16 S HN 0.523 nan 8.310 nan 0.000 0.526 17 H N 2.734 121.592 119.070 -0.353 0.000 2.594 17 H HA 0.354 2.290 4.556 -4.366 0.000 0.304 17 H C -2.014 172.377 175.328 -1.561 0.000 1.068 17 H CA -1.357 54.316 56.048 -0.625 0.000 1.308 17 H CB 0.463 29.961 29.762 -0.440 0.000 1.409 17 H HN 0.397 nan 8.280 nan 0.000 0.460 18 P HA -0.244 nan 4.420 nan 0.000 0.278 18 P C 1.028 177.856 177.300 -0.787 0.000 1.369 18 P CA 0.145 62.605 63.100 -1.067 0.000 0.994 18 P CB 0.626 32.049 31.700 -0.462 0.000 0.984 19 L N -2.568 118.425 121.223 -0.384 0.000 2.397 19 L HA -0.339 1.384 4.340 -4.362 0.000 0.225 19 L C 1.986 178.743 176.870 -0.187 0.000 1.116 19 L CA 2.461 57.181 54.840 -0.200 0.000 0.850 19 L CB -2.485 39.527 42.059 -0.079 0.000 0.919 19 L HN 0.450 nan 8.230 nan 0.000 0.453 20 M N -0.206 119.280 119.600 -0.189 0.000 2.080 20 M HA -0.173 1.690 4.480 -4.362 0.000 0.260 20 M C 1.917 178.134 176.300 -0.138 0.000 1.068 20 M CA 2.059 57.282 55.300 -0.127 0.000 1.109 20 M CB -0.442 32.102 32.600 -0.093 0.000 1.342 20 M HN 0.234 nan 8.290 nan 0.000 0.405 21 D N -0.432 119.857 120.400 -0.184 0.000 2.149 21 D HA -0.016 2.007 4.640 -4.362 0.000 0.206 21 D C 1.754 177.916 176.300 -0.230 0.000 0.967 21 D CA 1.182 55.121 54.000 -0.103 0.000 0.848 21 D CB -0.206 40.608 40.800 0.023 0.000 0.998 21 D HN 0.227 nan 8.370 nan 0.000 0.474 22 F N 0.898 120.551 119.950 -0.496 0.000 2.604 22 F HA 0.057 1.961 4.527 -4.372 0.000 0.298 22 F C 2.005 177.141 175.800 -1.108 0.000 1.131 22 F CA 0.056 57.346 58.000 -1.183 0.000 1.457 22 F CB -1.169 37.328 39.000 -0.839 0.000 1.095 22 F HN -0.063 nan 8.300 nan 0.000 0.574 23 N N 0.785 119.251 118.700 -0.390 0.000 2.245 23 N HA -0.110 2.013 4.740 -4.362 0.000 0.185 23 N C 1.386 176.833 175.510 -0.105 0.000 1.036 23 N CA 1.193 54.138 53.050 -0.176 0.000 0.857 23 N CB -0.247 38.205 38.487 -0.058 0.000 1.015 23 N HN 0.025 nan 8.380 nan 0.000 0.436 24 N N -0.499 118.155 118.700 -0.077 0.000 2.289 24 N HA -0.121 2.002 4.740 -4.362 0.000 0.184 24 N C -0.133 175.445 175.510 0.114 0.000 1.016 24 N CA 0.765 53.825 53.050 0.017 0.000 0.872 24 N CB -0.344 38.152 38.487 0.015 0.000 0.973 24 N HN 0.451 nan 8.380 nan 0.000 0.433 25 Y N 0.721 121.035 120.300 0.023 0.000 2.335 25 Y HA 0.445 2.365 4.550 -4.383 0.000 0.348 25 Y C 1.110 177.038 175.900 0.047 0.000 1.280 25 Y CA -1.263 56.847 58.100 0.017 0.000 1.504 25 Y CB -0.599 37.836 38.460 -0.041 0.000 1.366 25 Y HN 0.146 nan 8.280 nan 0.000 0.621 26 G N -0.159 108.776 108.800 0.225 0.000 2.939 26 G HA2 -0.245 1.098 3.960 -4.362 0.000 0.278 26 G HA3 -0.245 1.098 3.960 -4.362 0.000 0.278 26 G C 0.805 175.788 174.900 0.138 0.000 1.487 26 G CA 0.615 45.778 45.100 0.104 0.000 0.935 26 G HN 1.822 nan 8.290 nan 0.000 0.553 27 c N -2.118 116.552 118.600 0.117 0.000 2.544 27 c HA 0.373 2.326 4.570 -4.362 0.000 0.280 27 c C 1.721 175.933 174.090 0.202 0.000 1.295 27 c CA 1.623 58.030 56.329 0.131 0.000 1.702 27 c CB -1.056 41.490 42.510 0.059 0.000 2.090 27 c HN 1.779 nan 8.230 nan 0.000 0.493 28 Y N 0.326 120.635 120.300 0.014 0.000 2.602 28 Y HA 0.610 2.561 4.550 -4.332 0.000 0.373 28 Y C -0.076 175.841 175.900 0.028 0.000 0.960 28 Y CA -2.075 56.034 58.100 0.016 0.000 1.281 28 Y CB -1.050 37.411 38.460 0.001 0.000 1.308 28 Y HN 0.326 nan 8.280 nan 0.000 0.595 29 c N 2.842 121.486 118.600 0.074 0.000 2.135 29 c HA 0.899 2.852 4.570 -4.362 0.000 0.345 29 c C 0.709 174.798 174.090 -0.001 0.000 1.067 29 c CA 0.957 57.291 56.329 0.008 0.000 1.517 29 c CB -1.384 41.173 42.510 0.079 0.000 1.923 29 c HN 1.155 nan 8.230 nan 0.000 0.466 30 G N 4.395 113.166 108.800 -0.047 0.000 2.320 30 G HA2 0.234 1.577 3.960 -4.362 0.000 0.297 30 G HA3 0.234 1.577 3.960 -4.362 0.000 0.297 30 G C -1.451 173.430 174.900 -0.033 0.000 1.344 30 G CA -0.964 44.119 45.100 -0.028 0.000 0.851 30 G HN 0.562 nan 8.290 nan 0.000 0.567 31 L N 2.192 123.410 121.223 -0.010 0.000 2.454 31 L HA 0.458 2.181 4.340 -4.362 0.000 0.284 31 L C 1.506 178.388 176.870 0.021 0.000 1.139 31 L CA 1.199 56.038 54.840 -0.002 0.000 0.911 31 L CB -0.439 41.625 42.059 0.008 0.000 1.262 31 L HN 1.729 nan 8.230 nan 0.000 0.453 32 G N 1.933 110.751 108.800 0.031 0.000 2.979 32 G HA2 -0.114 1.229 3.960 -4.362 0.000 0.238 32 G HA3 -0.114 1.229 3.960 -4.362 0.000 0.238 32 G C 0.740 175.735 174.900 0.159 0.000 1.805 32 G CA -0.220 44.923 45.100 0.072 0.000 1.389 32 G HN 1.093 nan 8.290 nan 0.000 0.517 33 G N -0.751 108.146 108.800 0.162 0.000 2.220 33 G HA2 -0.003 1.340 3.960 -4.362 0.000 0.269 33 G HA3 -0.003 1.340 3.960 -4.362 0.000 0.269 33 G C 1.029 176.039 174.900 0.183 0.000 0.977 33 G CA 1.862 47.121 45.100 0.265 0.000 0.634 33 G HN 2.489 nan 8.290 nan 0.000 0.539 34 S N 0.729 116.495 115.700 0.109 0.000 2.711 34 S HA 0.526 2.379 4.470 -4.362 0.000 0.335 34 S C 1.234 175.726 174.600 -0.179 0.000 1.175 34 S CA 0.775 58.954 58.200 -0.035 0.000 1.372 34 S CB 0.788 64.009 63.200 0.035 0.000 1.337 34 S HN 1.435 nan 8.310 nan 0.000 0.572 35 G N 1.896 110.450 108.800 -0.411 0.000 2.930 35 G HA2 0.582 1.925 3.960 -4.362 0.000 0.209 35 G HA3 0.582 1.925 3.960 -4.362 0.000 0.209 35 G C 0.029 174.667 174.900 -0.436 0.000 2.018 35 G CA 0.203 45.099 45.100 -0.340 0.000 0.751 35 G HN 0.694 nan 8.290 nan 0.000 0.770 36 T N -0.572 113.668 114.554 -0.523 0.000 2.591 36 T HA 0.626 2.359 4.350 -4.362 0.000 0.274 36 T C -2.317 172.036 174.700 -0.577 0.000 0.945 36 T CA -1.018 60.766 62.100 -0.526 0.000 1.087 36 T CB 1.474 70.229 68.868 -0.189 0.000 1.416 36 T HN 0.088 nan 8.240 nan 0.000 0.514 37 P HA 0.290 nan 4.420 nan 0.000 0.342 37 P C 0.230 177.459 177.300 -0.119 0.000 1.397 37 P CA 0.747 63.880 63.100 0.055 0.000 0.838 37 P CB 0.162 31.925 31.700 0.105 0.000 2.030 38 V N -5.926 113.847 119.914 -0.234 0.000 4.763 38 V HA 0.426 1.929 4.120 -4.362 0.000 0.146 38 V C 0.148 175.966 176.094 -0.460 0.000 1.198 38 V CA 0.243 62.227 62.300 -0.526 0.000 1.220 38 V CB -0.699 30.598 31.823 -0.878 0.000 1.571 38 V HN 0.107 nan 8.190 nan 0.000 0.595 39 D N 1.484 121.661 120.400 -0.373 0.000 2.277 39 D HA 0.285 2.308 4.640 -4.362 0.000 0.250 39 D C 0.595 176.834 176.300 -0.103 0.000 1.032 39 D CA -0.012 53.927 54.000 -0.101 0.000 0.947 39 D CB 1.739 42.541 40.800 0.004 0.000 1.159 39 D HN 0.595 nan 8.370 nan 0.000 0.460 40 E N 1.441 121.610 120.200 -0.053 0.000 2.526 40 E HA -0.154 1.579 4.350 -4.362 0.000 0.205 40 E C 1.512 178.086 176.600 -0.044 0.000 1.104 40 E CA 0.186 56.569 56.400 -0.028 0.000 0.899 40 E CB -0.043 29.652 29.700 -0.009 0.000 0.838 40 E HN 0.271 nan 8.360 nan 0.000 0.564 41 L N 1.253 122.408 121.223 -0.114 0.000 2.418 41 L HA 0.007 1.730 4.340 -4.362 0.000 0.218 41 L C 1.753 178.482 176.870 -0.236 0.000 1.125 41 L CA 1.118 55.858 54.840 -0.166 0.000 0.835 41 L CB -0.111 41.822 42.059 -0.208 0.000 0.953 41 L HN -0.041 nan 8.230 nan 0.000 0.454 42 D N -0.699 119.562 120.400 -0.231 0.000 2.219 42 D HA -0.173 1.850 4.640 -4.362 0.000 0.205 42 D C 1.923 178.219 176.300 -0.008 0.000 0.970 42 D CA 0.378 54.351 54.000 -0.045 0.000 0.851 42 D CB 0.303 41.126 40.800 0.038 0.000 0.943 42 D HN 0.181 nan 8.370 nan 0.000 0.488 43 R N 0.280 120.788 120.500 0.014 0.000 2.152 43 R HA -0.075 1.648 4.340 -4.362 0.000 0.232 43 R C 2.224 178.519 176.300 -0.010 0.000 1.117 43 R CA 0.417 56.524 56.100 0.013 0.000 0.981 43 R CB -0.751 29.577 30.300 0.048 0.000 0.870 43 R HN 0.302 nan 8.270 nan 0.000 0.451 44 c N -1.088 117.535 118.600 0.039 0.000 2.446 44 c HA -0.037 1.916 4.570 -4.362 0.000 0.279 44 c C 2.910 177.084 174.090 0.141 0.000 1.366 44 c CA 0.090 56.445 56.329 0.044 0.000 1.763 44 c CB -1.157 41.388 42.510 0.057 0.000 1.929 44 c HN 0.611 nan 8.230 nan 0.000 0.509 45 c N 1.142 119.885 118.600 0.238 0.000 2.440 45 c HA -0.102 1.851 4.570 -4.362 0.000 0.278 45 c C 2.729 176.770 174.090 -0.081 0.000 1.295 45 c CA 1.871 58.298 56.329 0.163 0.000 1.738 45 c CB -1.290 41.312 42.510 0.154 0.000 1.987 45 c HN 0.681 nan 8.230 nan 0.000 0.492 46 E N 0.812 120.866 120.200 -0.242 0.000 2.048 46 E HA -0.204 1.529 4.350 -4.362 0.000 0.202 46 E C 2.066 178.564 176.600 -0.171 0.000 1.021 46 E CA 2.954 59.133 56.400 -0.368 0.000 0.825 46 E CB -0.692 28.763 29.700 -0.408 0.000 0.756 46 E HN 0.642 nan 8.360 nan 0.000 0.454 47 T N 0.316 114.814 114.554 -0.095 0.000 2.701 47 T HA -0.184 1.549 4.350 -4.362 0.000 0.263 47 T C 1.724 176.403 174.700 -0.035 0.000 1.040 47 T CA 1.434 63.499 62.100 -0.059 0.000 1.147 47 T CB -0.683 68.149 68.868 -0.059 0.000 0.865 47 T HN 0.454 nan 8.240 nan 0.000 0.426 48 H N 2.156 121.126 119.070 -0.167 0.000 2.387 48 H HA -0.126 4.308 4.556 -0.203 0.000 0.299 48 H C 1.911 177.078 175.328 -0.268 0.000 1.090 48 H CA 2.035 57.935 56.048 -0.246 0.000 1.332 48 H CB -0.237 29.320 29.762 -0.342 0.000 1.386 48 H HN 0.502 nan 8.280 nan 0.000 0.516 49 D N -0.086 120.092 120.400 -0.369 0.000 2.178 49 D HA -0.161 1.862 4.640 -4.362 0.000 0.202 49 D C 1.927 178.176 176.300 -0.085 0.000 0.974 49 D CA 1.264 55.089 54.000 -0.292 0.000 0.841 49 D CB -0.659 39.998 40.800 -0.240 0.000 0.953 49 D HN 0.345 nan 8.370 nan 0.000 0.478 50 N N -1.017 117.648 118.700 -0.059 0.000 2.395 50 N HA -0.051 2.072 4.740 -4.362 0.000 0.175 50 N C 1.463 177.001 175.510 0.047 0.000 1.029 50 N CA 0.623 53.670 53.050 -0.003 0.000 0.897 50 N CB -0.294 38.181 38.487 -0.019 0.000 0.991 50 N HN 0.314 nan 8.380 nan 0.000 0.441 51 c N -0.132 118.504 118.600 0.059 0.000 2.429 51 c HA -0.082 1.871 4.570 -4.362 0.000 0.277 51 c C 2.096 176.359 174.090 0.289 0.000 1.262 51 c CA 0.636 57.044 56.329 0.132 0.000 1.733 51 c CB -1.577 40.991 42.510 0.096 0.000 2.010 51 c HN 0.487 nan 8.230 nan 0.000 0.483 52 Y N 1.315 121.610 120.300 -0.009 0.000 2.274 52 Y HA -0.083 2.003 4.550 -4.108 0.000 0.290 52 Y C 2.699 178.593 175.900 -0.010 0.000 1.145 52 Y CA 1.218 59.306 58.100 -0.020 0.000 1.203 52 Y CB -0.742 37.588 38.460 -0.216 0.000 0.984 52 Y HN 0.316 nan 8.280 nan 0.000 0.533 53 R N 0.383 120.935 120.500 0.088 0.000 2.083 53 R HA -0.163 1.560 4.340 -4.362 0.000 0.237 53 R C 1.603 177.909 176.300 0.009 0.000 1.137 53 R CA 1.651 57.763 56.100 0.020 0.000 0.951 53 R CB -0.853 29.460 30.300 0.022 0.000 0.851 53 R HN 0.459 nan 8.270 nan 0.000 0.434 54 D N 0.147 120.606 120.400 0.097 0.000 2.224 54 D HA -0.047 1.976 4.640 -4.362 0.000 0.205 54 D C 1.645 177.977 176.300 0.053 0.000 0.965 54 D CA 1.035 55.129 54.000 0.157 0.000 0.852 54 D CB 0.080 41.070 40.800 0.317 0.000 0.947 54 D HN 0.194 nan 8.370 nan 0.000 0.494 55 A N 1.733 124.570 122.820 0.029 0.000 1.929 55 A HA -0.153 1.550 4.320 -4.362 0.000 0.216 55 A C 1.851 179.191 177.584 -0.407 0.000 1.176 55 A CA 1.076 52.947 52.037 -0.278 0.000 0.628 55 A CB -0.274 18.677 19.000 -0.081 0.000 0.816 55 A HN 0.187 nan 8.150 nan 0.000 0.444 56 K N -0.361 119.759 120.400 -0.467 0.000 2.668 56 K HA 0.069 1.772 4.320 -4.362 0.000 0.204 56 K C 0.229 176.256 176.600 -0.956 0.000 1.016 56 K CA 1.248 57.020 56.287 -0.859 0.000 1.131 56 K CB -0.462 31.765 32.500 -0.455 0.000 0.891 56 K HN 0.295 nan 8.250 nan 0.000 0.499 57 N N -0.421 117.900 118.700 -0.631 0.000 2.194 57 N HA 0.066 2.189 4.740 -4.362 0.000 0.233 57 N C -1.820 173.639 175.510 -0.085 0.000 1.392 57 N CA -0.403 52.493 53.050 -0.256 0.000 0.790 57 N CB 0.363 38.750 38.487 -0.167 0.000 1.291 57 N HN 0.232 nan 8.380 nan 0.000 0.518 58 L N 0.770 121.992 121.223 -0.002 0.000 2.287 58 L HA 0.520 2.243 4.340 -4.362 0.000 0.287 58 L C 1.074 177.927 176.870 -0.029 0.000 1.022 58 L CA -0.048 54.728 54.840 -0.106 0.000 0.814 58 L CB 1.365 43.213 42.059 -0.351 0.000 1.217 58 L HN 0.108 nan 8.230 nan 0.000 0.420 59 D N 1.638 122.024 120.400 -0.023 0.000 2.149 59 D HA -0.220 1.803 4.640 -4.362 0.000 0.194 59 D C 1.441 177.734 176.300 -0.011 0.000 1.001 59 D CA 2.146 56.147 54.000 0.002 0.000 0.849 59 D CB 0.588 41.404 40.800 0.027 0.000 0.939 59 D HN 0.779 nan 8.370 nan 0.000 0.449 60 S N -1.292 114.392 115.700 -0.027 0.000 2.368 60 S HA -0.089 1.764 4.470 -4.362 0.000 0.225 60 S C 0.670 175.235 174.600 -0.059 0.000 1.030 60 S CA 0.789 58.972 58.200 -0.028 0.000 0.999 60 S CB 0.120 63.315 63.200 -0.010 0.000 0.844 60 S HN 0.375 nan 8.310 nan 0.000 0.459 61 c N 2.925 121.467 118.600 -0.097 0.000 2.455 61 c HA 0.496 2.449 4.570 -4.362 0.000 0.321 61 c C -0.202 173.767 174.090 -0.202 0.000 1.102 61 c CA -1.599 54.633 56.329 -0.162 0.000 1.413 61 c CB 0.491 42.874 42.510 -0.212 0.000 1.952 61 c HN 0.182 nan 8.230 nan 0.000 0.428 62 K N 1.257 121.583 120.400 -0.123 0.000 2.143 62 K HA 0.357 2.060 4.320 -4.362 0.000 0.272 62 K C 0.071 176.629 176.600 -0.070 0.000 1.001 62 K CA -0.501 55.784 56.287 -0.005 0.000 0.915 62 K CB 0.774 33.288 32.500 0.023 0.000 1.047 62 K HN 0.579 nan 8.250 nan 0.000 0.458 63 F N 2.555 122.462 119.950 -0.071 0.000 2.703 63 F HA -0.045 1.865 4.527 -4.362 0.000 0.299 63 F C 1.415 177.183 175.800 -0.054 0.000 1.229 63 F CA 0.101 58.059 58.000 -0.071 0.000 1.430 63 F CB -0.156 38.794 39.000 -0.085 0.000 1.053 63 F HN 0.267 nan 8.300 nan 0.000 0.513 64 L N -0.651 120.566 121.223 -0.010 0.000 2.362 64 L HA -0.109 1.614 4.340 -4.362 0.000 0.219 64 L C 2.526 179.325 176.870 -0.118 0.000 1.134 64 L CA 1.031 55.843 54.840 -0.047 0.000 0.807 64 L CB -1.962 40.076 42.059 -0.034 0.000 0.927 64 L HN 0.272 nan 8.230 nan 0.000 0.447 65 V N -2.238 117.535 119.914 -0.236 0.000 2.307 65 V HA -0.126 1.377 4.120 -4.362 0.000 0.245 65 V C 0.561 176.471 176.094 -0.308 0.000 1.045 65 V CA 0.836 62.953 62.300 -0.304 0.000 1.024 65 V CB -0.718 30.852 31.823 -0.422 0.000 0.651 65 V HN 0.527 nan 8.190 nan 0.000 0.449 66 D N 2.809 122.956 120.400 -0.422 0.000 3.187 66 D HA -0.143 1.880 4.640 -4.362 0.000 0.244 66 D C -0.338 175.851 176.300 -0.186 0.000 1.114 66 D CA 1.042 54.926 54.000 -0.192 0.000 0.920 66 D CB -1.661 39.110 40.800 -0.048 0.000 0.970 66 D HN 0.986 nan 8.370 nan 0.000 0.418 67 N N -0.071 118.463 118.700 -0.276 0.000 2.790 67 N HA 0.209 2.332 4.740 -4.362 0.000 0.256 67 N C -2.050 173.520 175.510 0.101 0.000 1.409 67 N CA -1.221 51.773 53.050 -0.093 0.000 0.799 67 N CB 2.035 40.448 38.487 -0.123 0.000 1.170 67 N HN 0.042 nan 8.380 nan 0.000 0.507 68 P HA 0.009 nan 4.420 nan 0.000 0.214 68 P C -0.163 177.007 177.300 -0.216 0.000 1.167 68 P CA 1.228 64.219 63.100 -0.183 0.000 0.882 68 P CB 0.359 31.718 31.700 -0.567 0.000 0.777 69 Y N -0.835 119.457 120.300 -0.013 0.000 3.310 69 Y HA 0.361 2.329 4.550 -4.304 0.000 0.309 69 Y C 0.788 176.661 175.900 -0.045 0.000 1.629 69 Y CA -1.335 56.758 58.100 -0.012 0.000 0.862 69 Y CB -0.978 37.470 38.460 -0.020 0.000 1.296 69 Y HN -0.409 nan 8.280 nan 0.000 0.737 70 T N 2.152 116.595 114.554 -0.186 0.000 2.776 70 T HA 0.273 2.006 4.350 -4.362 0.000 0.292 70 T C 0.139 174.447 174.700 -0.652 0.000 0.921 70 T CA 0.201 61.804 62.100 -0.829 0.000 1.038 70 T CB -0.159 68.176 68.868 -0.888 0.000 0.910 70 T HN 0.482 nan 8.240 nan 0.000 0.536 71 E N 1.414 121.455 120.200 -0.264 0.000 3.823 71 E HA 0.055 1.788 4.350 -4.362 0.000 0.225 71 E C 1.917 178.612 176.600 0.159 0.000 1.257 71 E CA -0.071 56.401 56.400 0.120 0.000 1.684 71 E CB -0.054 29.731 29.700 0.142 0.000 1.550 71 E HN 0.423 nan 8.360 nan 0.000 0.709 72 S N 0.256 116.021 115.700 0.108 0.000 2.388 72 S HA -0.015 1.838 4.470 -4.362 0.000 0.223 72 S C 0.659 175.364 174.600 0.175 0.000 1.034 72 S CA 0.375 58.657 58.200 0.138 0.000 0.963 72 S CB -0.112 63.164 63.200 0.126 0.000 0.827 72 S HN 0.279 nan 8.310 nan 0.000 0.481 73 Y N 1.136 121.502 120.300 0.111 0.000 2.314 73 Y HA 0.711 2.628 4.550 -4.388 0.000 0.334 73 Y C 0.239 176.233 175.900 0.156 0.000 1.266 73 Y CA -0.623 57.549 58.100 0.119 0.000 1.391 73 Y CB 0.384 38.914 38.460 0.117 0.000 1.306 73 Y HN 0.045 nan 8.280 nan 0.000 0.558 74 S N 1.275 117.215 115.700 0.400 0.000 2.776 74 S HA 0.709 2.562 4.470 -4.362 0.000 0.292 74 S C -1.637 173.164 174.600 0.335 0.000 1.187 74 S CA -0.385 58.026 58.200 0.352 0.000 0.834 74 S CB 0.825 64.137 63.200 0.187 0.000 1.199 74 S HN 0.989 nan 8.310 nan 0.000 0.514 75 Y N -0.718 119.684 120.300 0.171 0.000 2.805 75 Y HA 0.883 2.835 4.550 -4.330 0.000 0.323 75 Y C -0.635 175.316 175.900 0.085 0.000 1.279 75 Y CA -0.916 57.265 58.100 0.134 0.000 1.103 75 Y CB 0.803 39.357 38.460 0.158 0.000 1.324 75 Y HN 0.497 nan 8.280 nan 0.000 0.498 76 S N -0.211 115.396 115.700 -0.156 0.000 2.638 76 S HA 0.860 2.713 4.470 -4.362 0.000 0.302 76 S C -1.397 173.247 174.600 0.074 0.000 1.096 76 S CA -0.415 57.723 58.200 -0.103 0.000 0.953 76 S CB 1.377 64.583 63.200 0.009 0.000 1.107 76 S HN 0.855 nan 8.310 nan 0.000 0.503 77 c N 0.035 118.668 118.600 0.055 0.000 3.241 77 c HA 0.897 2.850 4.570 -4.362 0.000 0.312 77 c C 0.916 175.045 174.090 0.064 0.000 1.350 77 c CA -0.609 55.794 56.329 0.124 0.000 1.415 77 c CB 1.249 43.852 42.510 0.155 0.000 1.770 77 c HN 0.884 nan 8.230 nan 0.000 0.466 78 S N -0.351 115.384 115.700 0.059 0.000 1.687 78 S HA -0.041 1.812 4.470 -4.362 0.000 0.152 78 S C 0.861 175.478 174.600 0.028 0.000 0.619 78 S CA 0.164 58.388 58.200 0.039 0.000 1.520 78 S CB -0.634 62.582 63.200 0.026 0.000 0.855 78 S HN 0.816 nan 8.310 nan 0.000 0.296 79 N N 1.920 120.635 118.700 0.024 0.000 2.084 79 N HA 0.020 2.143 4.740 -4.362 0.000 0.188 79 N C 0.738 176.258 175.510 0.017 0.000 1.078 79 N CA 1.905 54.965 53.050 0.016 0.000 0.877 79 N CB -0.002 38.492 38.487 0.012 0.000 1.051 79 N HN 0.466 nan 8.380 nan 0.000 0.440 80 T N -0.784 113.779 114.554 0.015 0.000 2.743 80 T HA 0.403 2.136 4.350 -4.362 0.000 0.293 80 T C -0.536 174.175 174.700 0.019 0.000 0.945 80 T CA -0.491 61.620 62.100 0.018 0.000 1.030 80 T CB 1.302 70.173 68.868 0.006 0.000 0.912 80 T HN 0.203 nan 8.240 nan 0.000 0.483 81 E N 4.650 124.872 120.200 0.036 0.000 3.352 81 E HA 0.358 2.091 4.350 -4.362 0.000 0.254 81 E C -1.054 175.589 176.600 0.073 0.000 1.229 81 E CA -0.498 55.925 56.400 0.039 0.000 0.949 81 E CB -0.230 29.488 29.700 0.030 0.000 1.373 81 E HN 0.805 nan 8.360 nan 0.000 0.392 82 I N 1.684 122.302 120.570 0.079 0.000 2.440 82 I HA 0.365 1.918 4.170 -4.362 0.000 0.294 82 I C 0.753 176.936 176.117 0.111 0.000 0.995 82 I CA -0.185 61.204 61.300 0.149 0.000 1.306 82 I CB 1.771 39.842 38.000 0.118 0.000 1.407 82 I HN 0.436 nan 8.210 nan 0.000 0.501 83 T N 3.783 118.433 114.554 0.161 0.000 2.310 83 T HA 0.436 2.168 4.350 -4.362 0.000 0.157 83 T C -0.563 174.232 174.700 0.158 0.000 0.772 83 T CA 0.082 62.246 62.100 0.108 0.000 0.860 83 T CB 0.500 69.406 68.868 0.063 0.000 2.770 83 T HN 0.694 nan 8.240 nan 0.000 0.373 84 c N 1.204 119.885 118.600 0.134 0.000 3.293 84 c HA 0.601 2.554 4.570 -4.362 0.000 0.362 84 c C -1.005 173.139 174.090 0.090 0.000 1.539 84 c CA -1.273 55.133 56.329 0.129 0.000 1.201 84 c CB 1.079 43.622 42.510 0.055 0.000 1.770 84 c HN 0.824 nan 8.230 nan 0.000 0.440 85 N N 1.208 119.963 118.700 0.091 0.000 2.406 85 N HA 0.042 2.165 4.740 -4.362 0.000 0.265 85 N C 0.850 176.384 175.510 0.040 0.000 1.203 85 N CA 0.568 53.652 53.050 0.056 0.000 0.945 85 N CB 1.136 39.670 38.487 0.079 0.000 1.165 85 N HN 0.679 nan 8.380 nan 0.000 0.485 86 S N 3.255 118.969 115.700 0.025 0.000 2.507 86 S HA -0.114 1.739 4.470 -4.362 0.000 0.235 86 S C 1.258 175.869 174.600 0.019 0.000 0.988 86 S CA 0.570 58.783 58.200 0.021 0.000 0.944 86 S CB -0.146 63.061 63.200 0.012 0.000 0.762 86 S HN 0.745 nan 8.310 nan 0.000 0.526 87 K N 2.068 122.480 120.400 0.020 0.000 2.732 87 K HA -0.102 1.600 4.320 -4.362 0.000 0.206 87 K C 0.096 176.710 176.600 0.023 0.000 0.992 87 K CA 0.443 56.742 56.287 0.020 0.000 1.035 87 K CB -1.339 31.174 32.500 0.021 0.000 0.843 87 K HN 0.670 nan 8.250 nan 0.000 0.488 88 N N 0.718 119.433 118.700 0.025 0.000 2.454 88 N HA -0.091 2.032 4.740 -4.362 0.000 0.260 88 N C -0.152 175.373 175.510 0.026 0.000 1.218 88 N CA -0.587 52.480 53.050 0.028 0.000 0.904 88 N CB 0.676 39.179 38.487 0.028 0.000 1.065 88 N HN 0.204 nan 8.380 nan 0.000 0.462 89 N N 1.924 120.641 118.700 0.028 0.000 2.295 89 N HA 0.067 2.190 4.740 -4.362 0.000 0.273 89 N C 0.779 176.309 175.510 0.033 0.000 1.318 89 N CA 0.282 53.348 53.050 0.027 0.000 0.935 89 N CB 0.246 38.748 38.487 0.025 0.000 1.061 89 N HN 0.696 nan 8.380 nan 0.000 0.462 90 A N -0.101 122.739 122.820 0.033 0.000 1.922 90 A HA 0.003 1.706 4.320 -4.362 0.000 0.216 90 A C 2.612 180.238 177.584 0.071 0.000 1.370 90 A CA 1.076 53.144 52.037 0.051 0.000 0.627 90 A CB -1.238 17.783 19.000 0.034 0.000 1.060 90 A HN 0.854 nan 8.150 nan 0.000 0.487 91 c N -1.118 117.494 118.600 0.019 0.000 2.486 91 c HA 0.101 2.054 4.570 -4.362 0.000 0.279 91 c C 2.245 176.334 174.090 -0.001 0.000 1.302 91 c CA 0.995 57.311 56.329 -0.021 0.000 1.720 91 c CB -1.162 41.293 42.510 -0.091 0.000 2.030 91 c HN 0.552 nan 8.230 nan 0.000 0.490 92 E N 2.098 122.300 120.200 0.003 0.000 2.097 92 E HA -0.170 1.563 4.350 -4.362 0.000 0.196 92 E C 2.551 179.103 176.600 -0.080 0.000 1.000 92 E CA 1.886 58.283 56.400 -0.006 0.000 0.804 92 E CB -0.694 29.036 29.700 0.049 0.000 0.740 92 E HN 0.805 nan 8.360 nan 0.000 0.454 93 A N 0.638 123.454 122.820 -0.008 0.000 1.972 93 A HA -0.180 1.523 4.320 -4.362 0.000 0.219 93 A C 2.032 179.647 177.584 0.051 0.000 1.169 93 A CA 1.116 53.154 52.037 0.003 0.000 0.635 93 A CB -0.672 18.348 19.000 0.034 0.000 0.810 93 A HN 0.229 nan 8.150 nan 0.000 0.446 94 F N 1.243 121.146 119.950 -0.077 0.000 2.060 94 F HA -0.149 1.754 4.527 -4.373 0.000 0.295 94 F C 2.100 177.856 175.800 -0.073 0.000 1.120 94 F CA 1.632 59.602 58.000 -0.051 0.000 1.205 94 F CB -0.145 38.845 39.000 -0.016 0.000 0.986 94 F HN 0.188 nan 8.300 nan 0.000 0.470 95 I N 0.615 121.292 120.570 0.179 0.000 2.226 95 I HA -0.267 1.286 4.170 -4.362 0.000 0.245 95 I C 2.879 178.905 176.117 -0.153 0.000 1.100 95 I CA 1.494 62.828 61.300 0.057 0.000 1.374 95 I CB -2.699 35.333 38.000 0.053 0.000 1.057 95 I HN 0.445 nan 8.210 nan 0.000 0.413 96 c N 0.624 118.820 118.600 -0.674 0.000 2.432 96 c HA -0.014 1.939 4.570 -4.362 0.000 0.282 96 c C 2.237 176.289 174.090 -0.064 0.000 1.388 96 c CA 0.351 56.399 56.329 -0.468 0.000 1.777 96 c CB -1.977 40.219 42.510 -0.522 0.000 1.882 96 c HN 0.491 nan 8.230 nan 0.000 0.520 97 N N 0.078 118.759 118.700 -0.032 0.000 2.457 97 N HA -0.034 2.089 4.740 -4.362 0.000 0.180 97 N C 1.485 177.002 175.510 0.011 0.000 1.050 97 N CA 1.417 54.457 53.050 -0.017 0.000 0.906 97 N CB -0.070 38.376 38.487 -0.068 0.000 0.968 97 N HN 0.652 nan 8.380 nan 0.000 0.445 98 c N 0.140 118.810 118.600 0.117 0.000 2.544 98 c HA -0.012 1.941 4.570 -4.362 0.000 0.280 98 c C 2.376 176.590 174.090 0.207 0.000 1.295 98 c CA 0.051 56.504 56.329 0.207 0.000 1.702 98 c CB -0.833 41.952 42.510 0.458 0.000 2.090 98 c HN 0.441 nan 8.230 nan 0.000 0.493 99 D N 1.242 121.822 120.400 0.300 0.000 2.315 99 D HA -0.166 1.857 4.640 -4.362 0.000 0.211 99 D C 2.311 178.649 176.300 0.064 0.000 0.977 99 D CA 1.054 55.163 54.000 0.182 0.000 0.894 99 D CB -0.227 40.826 40.800 0.422 0.000 0.910 99 D HN 0.638 nan 8.370 nan 0.000 0.490 100 R N 0.186 120.705 120.500 0.031 0.000 2.064 100 R HA -0.057 1.666 4.340 -4.362 0.000 0.228 100 R C 1.803 178.041 176.300 -0.103 0.000 1.144 100 R CA 1.169 57.255 56.100 -0.025 0.000 0.932 100 R CB -0.782 29.519 30.300 0.002 0.000 0.833 100 R HN -0.054 nan 8.270 nan 0.000 0.429 101 N N 0.537 119.173 118.700 -0.107 0.000 2.551 101 N HA -0.011 2.112 4.740 -4.362 0.000 0.199 101 N C 0.689 176.012 175.510 -0.312 0.000 1.277 101 N CA 0.590 53.537 53.050 -0.171 0.000 0.870 101 N CB 0.503 38.924 38.487 -0.110 0.000 1.028 101 N HN 0.483 nan 8.380 nan 0.000 0.452 102 A N 0.399 122.974 122.820 -0.408 0.000 1.884 102 A HA 0.246 1.949 4.320 -4.362 0.000 0.212 102 A C 2.249 179.257 177.584 -0.961 0.000 1.265 102 A CA 0.997 52.555 52.037 -0.798 0.000 0.626 102 A CB -0.842 17.767 19.000 -0.651 0.000 0.943 102 A HN 0.263 nan 8.150 nan 0.000 0.466 103 A N 0.041 122.636 122.820 -0.374 0.000 1.877 103 A HA -0.077 1.626 4.320 -4.362 0.000 0.216 103 A C 2.089 179.555 177.584 -0.197 0.000 1.186 103 A CA 1.690 53.592 52.037 -0.225 0.000 0.620 103 A CB -0.800 18.095 19.000 -0.176 0.000 0.822 103 A HN 0.452 nan 8.150 nan 0.000 0.443 104 I N -0.846 119.612 120.570 -0.187 0.000 2.118 104 I HA -0.334 1.219 4.170 -4.362 0.000 0.241 104 I C 2.647 178.657 176.117 -0.179 0.000 1.070 104 I CA 1.625 62.844 61.300 -0.135 0.000 1.327 104 I CB -0.462 37.473 38.000 -0.108 0.000 1.034 104 I HN 0.505 nan 8.210 nan 0.000 0.405 105 c N 0.719 119.127 118.600 -0.319 0.000 2.432 105 c HA -0.152 1.801 4.570 -4.362 0.000 0.280 105 c C 2.763 176.696 174.090 -0.262 0.000 1.353 105 c CA 0.285 56.430 56.329 -0.306 0.000 1.766 105 c CB -1.352 40.944 42.510 -0.357 0.000 1.924 105 c HN 0.482 nan 8.230 nan 0.000 0.509 106 F N 0.650 120.515 119.950 -0.142 0.000 2.333 106 F HA -0.031 1.795 4.527 -4.503 0.000 0.300 106 F C 2.748 178.479 175.800 -0.115 0.000 1.083 106 F CA 1.360 59.191 58.000 -0.282 0.000 1.395 106 F CB -1.397 37.161 39.000 -0.735 0.000 1.056 106 F HN 0.251 nan 8.300 nan 0.000 0.529 107 S N -0.496 115.245 115.700 0.067 0.000 2.470 107 S HA 0.000 1.853 4.470 -4.362 0.000 0.222 107 S C 1.943 176.553 174.600 0.018 0.000 1.024 107 S CA 0.216 58.451 58.200 0.058 0.000 0.931 107 S CB -0.033 63.198 63.200 0.052 0.000 0.791 107 S HN 0.293 nan 8.310 nan 0.000 0.513 108 K N 1.378 121.767 120.400 -0.018 0.000 1.984 108 K HA 0.157 1.860 4.320 -4.362 0.000 0.209 108 K C 1.187 177.784 176.600 -0.005 0.000 1.046 108 K CA 0.927 57.202 56.287 -0.021 0.000 0.934 108 K CB -0.404 32.069 32.500 -0.046 0.000 0.717 108 K HN 0.388 nan 8.250 nan 0.000 0.438 109 A N 2.382 125.199 122.820 -0.004 0.000 2.386 109 A HA 0.217 1.920 4.320 -4.362 0.000 0.246 109 A C -1.950 175.655 177.584 0.035 0.000 1.089 109 A CA -1.105 50.938 52.037 0.010 0.000 0.790 109 A CB -0.420 18.585 19.000 0.008 0.000 1.042 109 A HN 0.008 nan 8.150 nan 0.000 0.497 110 P HA -0.007 nan 4.420 nan 0.000 0.285 110 P C -0.691 176.691 177.300 0.137 0.000 1.689 110 P CA 0.951 64.089 63.100 0.065 0.000 1.384 110 P CB 0.053 31.770 31.700 0.028 0.000 0.943 111 Y N -1.580 118.704 120.300 -0.026 0.000 2.581 111 Y HA 0.391 2.318 4.550 -4.372 0.000 0.337 111 Y C -1.378 174.472 175.900 -0.083 0.000 1.108 111 Y CA -1.143 56.937 58.100 -0.033 0.000 1.033 111 Y CB 1.209 39.728 38.460 0.098 0.000 1.318 111 Y HN 0.128 nan 8.280 nan 0.000 0.459 112 N N 4.666 122.906 118.700 -0.767 0.000 2.521 112 N HA 0.143 2.266 4.740 -4.362 0.000 0.236 112 N C -0.286 174.571 175.510 -1.089 0.000 1.067 112 N CA -0.446 52.152 53.050 -0.752 0.000 0.939 112 N CB 1.469 39.647 38.487 -0.516 0.000 1.201 112 N HN 0.557 nan 8.380 nan 0.000 0.511 113 K N 1.787 121.747 120.400 -0.733 0.000 2.469 113 K HA 0.035 1.738 4.320 -4.362 0.000 0.201 113 K C 0.407 176.857 176.600 -0.249 0.000 1.028 113 K CA 0.532 56.641 56.287 -0.296 0.000 1.170 113 K CB 0.178 32.673 32.500 -0.008 0.000 0.874 113 K HN 0.658 nan 8.250 nan 0.000 0.507 114 E N -2.856 117.115 120.200 -0.381 0.000 2.763 114 E HA -0.033 1.700 4.350 -4.362 0.000 0.282 114 E C 0.579 176.925 176.600 -0.424 0.000 1.124 114 E CA -0.177 55.940 56.400 -0.472 0.000 2.045 114 E CB -0.344 28.902 29.700 -0.757 0.000 2.468 114 E HN 0.396 nan 8.360 nan 0.000 1.058 115 H N 2.087 121.057 119.070 -0.167 0.000 2.556 115 H HA 0.235 2.172 4.556 -4.365 0.000 0.273 115 H C 1.606 176.932 175.328 -0.004 0.000 1.030 115 H CA 0.735 56.744 56.048 -0.065 0.000 1.156 115 H CB 0.043 29.729 29.762 -0.127 0.000 1.326 115 H HN 0.087 nan 8.280 nan 0.000 0.609 116 K N 1.114 121.486 120.400 -0.047 0.000 2.283 116 K HA -0.112 1.591 4.320 -4.362 0.000 0.202 116 K C -0.005 176.646 176.600 0.084 0.000 1.048 116 K CA 0.827 57.140 56.287 0.044 0.000 0.948 116 K CB 0.199 32.662 32.500 -0.063 0.000 0.742 116 K HN 0.242 nan 8.250 nan 0.000 0.458 117 N N 0.494 119.234 118.700 0.067 0.000 2.640 117 N HA 0.139 2.262 4.740 -4.362 0.000 0.262 117 N C -1.390 174.174 175.510 0.089 0.000 1.174 117 N CA -0.568 52.526 53.050 0.074 0.000 0.791 117 N CB 0.841 39.355 38.487 0.045 0.000 1.279 117 N HN 0.037 nan 8.380 nan 0.000 0.535 118 L N 1.412 122.708 121.223 0.123 0.000 2.468 118 L HA 0.524 2.247 4.340 -4.362 0.000 0.254 118 L C 0.604 177.547 176.870 0.122 0.000 1.171 118 L CA 0.419 55.356 54.840 0.163 0.000 0.809 118 L CB 0.797 42.993 42.059 0.228 0.000 1.155 118 L HN 0.482 nan 8.230 nan 0.000 0.473 119 D N -0.073 120.419 120.400 0.155 0.000 2.354 119 D HA -0.044 1.979 4.640 -4.362 0.000 0.209 119 D C 0.620 176.909 176.300 -0.018 0.000 1.015 119 D CA 0.586 54.630 54.000 0.073 0.000 0.867 119 D CB 0.335 41.227 40.800 0.152 0.000 0.933 119 D HN 0.686 nan 8.370 nan 0.000 0.520 120 T N 1.667 116.224 114.554 0.006 0.000 4.096 120 T HA -0.079 1.654 4.350 -4.362 0.000 0.241 120 T C 1.462 176.108 174.700 -0.091 0.000 0.869 120 T CA 0.112 62.173 62.100 -0.064 0.000 0.909 120 T CB -0.430 68.442 68.868 0.007 0.000 1.260 120 T HN -0.054 nan 8.240 nan 0.000 0.692 121 K N 1.287 121.621 120.400 -0.109 0.000 2.113 121 K HA -0.151 1.552 4.320 -4.362 0.000 0.208 121 K C 1.722 178.196 176.600 -0.209 0.000 1.047 121 K CA 1.661 57.870 56.287 -0.130 0.000 0.928 121 K CB 0.029 32.464 32.500 -0.109 0.000 0.716 121 K HN 0.417 nan 8.250 nan 0.000 0.446 122 K N -0.549 119.623 120.400 -0.381 0.000 1.974 122 K HA -0.103 1.600 4.320 -4.362 0.000 0.211 122 K C 1.954 178.237 176.600 -0.528 0.000 1.039 122 K CA 1.649 57.516 56.287 -0.700 0.000 0.947 122 K CB -0.307 31.274 32.500 -1.532 0.000 0.735 122 K HN 0.090 nan 8.250 nan 0.000 0.441 123 Y N -0.919 119.353 120.300 -0.047 0.000 2.461 123 Y HA 0.259 2.192 4.550 -4.362 0.000 0.277 123 Y C 0.367 176.184 175.900 -0.139 0.000 1.182 123 Y CA -0.818 57.216 58.100 -0.111 0.000 1.276 123 Y CB 0.065 38.418 38.460 -0.177 0.000 1.087 123 Y HN 0.074 nan 8.280 nan 0.000 0.519 124 c N 0.000 118.562 118.600 -0.063 0.000 2.653 124 c HA 0.000 1.953 4.570 -4.362 0.000 0.325 124 c CA 0.000 56.270 56.329 -0.098 0.000 1.963 124 c CB 0.000 42.459 42.510 -0.085 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568