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 1irb_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYKQAKKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDA ANc 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 0.000 177.641 177.584 0.096 0.000 1.274 1 A CA 0.000 52.082 52.037 0.075 0.000 0.836 1 A CB 0.000 19.079 19.000 0.132 0.000 0.831 2 L N -0.628 120.582 121.223 -0.020 0.000 2.081 2 L HA -0.148 4.192 4.340 -0.000 0.000 0.212 2 L C 1.806 178.429 176.870 -0.412 0.000 1.080 2 L CA 2.715 57.385 54.840 -0.283 0.000 0.754 2 L CB -0.808 40.877 42.059 -0.624 0.000 0.893 2 L HN 0.923 nan 8.230 nan 0.000 0.433 3 W N -0.314 121.058 121.300 0.121 0.000 2.476 3 W HA -0.084 4.576 4.660 -0.000 0.000 0.281 3 W C 2.533 179.101 176.519 0.082 0.000 1.230 3 W CA 0.080 57.476 57.345 0.085 0.000 1.287 3 W CB -0.420 29.068 29.460 0.046 0.000 1.108 3 W HN 0.136 nan 8.180 nan 0.000 0.567 4 Q N -0.419 119.472 119.800 0.152 0.000 2.172 4 Q HA -0.129 4.211 4.340 -0.000 0.000 0.200 4 Q C 2.054 178.072 176.000 0.029 0.000 0.964 4 Q CA 1.220 57.054 55.803 0.052 0.000 0.855 4 Q CB -0.682 27.839 28.738 -0.362 0.000 0.918 4 Q HN 0.228 nan 8.270 nan 0.000 0.444 5 F N 1.524 121.434 119.950 -0.067 0.000 2.128 5 F HA -0.105 4.422 4.527 -0.000 0.000 0.295 5 F C 1.877 177.617 175.800 -0.100 0.000 1.100 5 F CA 1.138 59.085 58.000 -0.088 0.000 1.260 5 F CB -0.726 38.266 39.000 -0.014 0.000 1.009 5 F HN 0.197 nan 8.300 nan 0.000 0.476 6 N N 0.350 118.996 118.700 -0.090 0.000 2.060 6 N HA -0.201 4.539 4.740 -0.000 0.000 0.195 6 N C 2.024 177.511 175.510 -0.038 0.000 1.028 6 N CA 1.809 54.785 53.050 -0.125 0.000 0.861 6 N CB -0.635 37.835 38.487 -0.028 0.000 1.029 6 N HN 0.427 nan 8.380 nan 0.000 0.428 7 G N 0.559 109.405 108.800 0.076 0.000 2.430 7 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 7 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 7 G C 1.706 176.688 174.900 0.138 0.000 1.146 7 G CA 0.172 45.370 45.100 0.163 0.000 0.793 7 G HN 0.259 nan 8.290 nan 0.000 0.537 8 M N 0.028 119.629 119.600 0.001 0.000 2.117 8 M HA 0.033 4.512 4.480 -0.000 0.000 0.262 8 M C 2.498 178.755 176.300 -0.072 0.000 1.065 8 M CA 1.299 56.569 55.300 -0.050 0.000 1.114 8 M CB -0.364 32.151 32.600 -0.141 0.000 1.361 8 M HN 0.199 nan 8.290 nan 0.000 0.408 9 I N 0.007 120.469 120.570 -0.180 0.000 2.286 9 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 9 I C 2.129 178.191 176.117 -0.091 0.000 1.104 9 I CA 1.273 62.435 61.300 -0.230 0.000 1.397 9 I CB -0.343 37.410 38.000 -0.411 0.000 1.072 9 I HN 0.219 nan 8.210 nan 0.000 0.417 10 K N -0.063 120.317 120.400 -0.033 0.000 2.283 10 K HA -0.154 4.166 4.320 -0.000 0.000 0.202 10 K C 2.232 178.852 176.600 0.033 0.000 1.048 10 K CA 0.996 57.294 56.287 0.018 0.000 0.948 10 K CB -0.394 32.131 32.500 0.041 0.000 0.742 10 K HN 0.429 nan 8.250 nan 0.000 0.458 11 c N 1.607 120.236 118.600 0.050 0.000 2.432 11 c HA -0.096 4.474 4.570 -0.000 0.000 0.277 11 c C 2.291 176.402 174.090 0.034 0.000 1.249 11 c CA 1.027 57.396 56.329 0.066 0.000 1.725 11 c CB -0.337 42.245 42.510 0.119 0.000 2.028 11 c HN 0.326 nan 8.230 nan 0.000 0.477 12 K N 0.309 120.714 120.400 0.008 0.000 2.116 12 K HA 0.214 4.534 4.320 -0.000 0.000 0.203 12 K C 0.603 177.207 176.600 0.006 0.000 1.052 12 K CA 1.000 57.285 56.287 -0.004 0.000 0.952 12 K CB -0.088 32.390 32.500 -0.037 0.000 0.729 12 K HN 0.542 nan 8.250 nan 0.000 0.446 13 I N 3.151 123.728 120.570 0.011 0.000 2.595 13 I HA 0.107 4.277 4.170 -0.000 0.000 0.275 13 I C -1.812 174.324 176.117 0.032 0.000 1.092 13 I CA -1.488 59.832 61.300 0.033 0.000 1.145 13 I CB 1.838 39.881 38.000 0.071 0.000 1.276 13 I HN -0.162 nan 8.210 nan 0.000 0.497 14 P HA -0.118 nan 4.420 nan 0.000 0.223 14 P C 1.224 178.536 177.300 0.020 0.000 1.151 14 P CA 1.040 64.154 63.100 0.024 0.000 0.787 14 P CB 0.244 31.956 31.700 0.021 0.000 0.788 15 S N -1.761 113.947 115.700 0.013 0.000 2.561 15 S HA 0.048 4.518 4.470 -0.000 0.000 0.225 15 S C 1.130 175.727 174.600 -0.005 0.000 0.977 15 S CA -0.220 57.980 58.200 -0.000 0.000 0.926 15 S CB -0.663 62.529 63.200 -0.012 0.000 0.769 15 S HN 0.115 nan 8.310 nan 0.000 0.533 16 S N 1.199 116.908 115.700 0.016 0.000 2.608 16 S HA 0.399 4.869 4.470 -0.000 0.000 0.291 16 S C -0.782 173.840 174.600 0.036 0.000 1.146 16 S CA -0.602 57.612 58.200 0.023 0.000 1.043 16 S CB 0.880 64.147 63.200 0.112 0.000 1.037 16 S HN 0.219 nan 8.310 nan 0.000 0.520 17 E N 3.796 124.008 120.200 0.020 0.000 2.173 17 E HA 0.275 4.625 4.350 -0.000 0.000 0.249 17 E C -1.976 174.666 176.600 0.069 0.000 0.923 17 E CA -2.199 54.224 56.400 0.038 0.000 0.754 17 E CB 1.356 31.069 29.700 0.022 0.000 1.177 17 E HN 0.431 nan 8.360 nan 0.000 0.430 18 P HA -0.146 nan 4.420 nan 0.000 0.217 18 P C 1.196 178.591 177.300 0.158 0.000 1.148 18 P CA 0.595 63.839 63.100 0.240 0.000 0.828 18 P CB 0.389 32.111 31.700 0.037 0.000 0.783 19 L N -2.102 119.157 121.223 0.060 0.000 2.376 19 L HA -0.035 4.305 4.340 -0.000 0.000 0.219 19 L C 2.038 178.938 176.870 0.049 0.000 1.133 19 L CA 1.510 56.372 54.840 0.037 0.000 0.816 19 L CB -1.043 41.024 42.059 0.013 0.000 0.933 19 L HN -0.009 nan 8.230 nan 0.000 0.449 20 L N -1.999 119.247 121.223 0.038 0.000 2.347 20 L HA 0.071 4.411 4.340 -0.000 0.000 0.196 20 L C 1.829 178.686 176.870 -0.022 0.000 1.072 20 L CA 0.202 55.052 54.840 0.015 0.000 0.817 20 L CB -0.420 41.642 42.059 0.005 0.000 1.029 20 L HN 0.045 nan 8.230 nan 0.000 0.478 21 D N 0.302 120.645 120.400 -0.095 0.000 2.178 21 D HA -0.103 4.537 4.640 -0.000 0.000 0.202 21 D C 1.670 177.703 176.300 -0.444 0.000 0.974 21 D CA 1.578 55.388 54.000 -0.316 0.000 0.841 21 D CB 0.096 40.553 40.800 -0.571 0.000 0.953 21 D HN 0.244 nan 8.370 nan 0.000 0.478 22 F N -0.253 119.676 119.950 -0.034 0.000 2.678 22 F HA 0.192 4.719 4.527 -0.000 0.000 0.305 22 F C 0.812 176.597 175.800 -0.025 0.000 1.090 22 F CA -0.653 57.280 58.000 -0.112 0.000 1.272 22 F CB 0.124 38.945 39.000 -0.299 0.000 1.060 22 F HN -0.288 nan 8.300 nan 0.000 0.576 23 N N 1.043 119.817 118.700 0.123 0.000 2.518 23 N HA 0.110 4.850 4.740 -0.000 0.000 0.283 23 N C -0.440 175.138 175.510 0.114 0.000 1.119 23 N CA 0.164 53.282 53.050 0.114 0.000 0.983 23 N CB 0.148 38.682 38.487 0.079 0.000 1.139 23 N HN 0.101 nan 8.380 nan 0.000 0.465 24 N N 1.063 119.829 118.700 0.111 0.000 2.681 24 N HA -0.270 4.470 4.740 -0.000 0.000 0.259 24 N C -1.961 173.616 175.510 0.111 0.000 1.066 24 N CA 0.603 53.703 53.050 0.083 0.000 0.717 24 N CB -1.220 37.295 38.487 0.047 0.000 0.885 24 N HN 0.475 nan 8.380 nan 0.000 0.547 25 Y N 0.473 120.764 120.300 -0.015 0.000 2.406 25 Y HA 0.588 5.138 4.550 -0.000 0.000 0.340 25 Y C 0.929 176.806 175.900 -0.038 0.000 0.975 25 Y CA 0.627 58.700 58.100 -0.046 0.000 1.056 25 Y CB 1.096 39.512 38.460 -0.074 0.000 1.210 25 Y HN 0.419 nan 8.280 nan 0.000 0.448 26 G N 2.702 111.288 108.800 -0.356 0.000 2.578 26 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.275 26 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.275 26 G C 0.713 175.547 174.900 -0.110 0.000 1.271 26 G CA 0.038 44.997 45.100 -0.235 0.000 0.941 26 G HN 0.945 nan 8.290 nan 0.000 0.564 27 c N -1.166 117.382 118.600 -0.087 0.000 2.563 27 c HA 0.387 4.956 4.570 -0.000 0.000 0.268 27 c C 1.972 175.834 174.090 -0.380 0.000 1.365 27 c CA 1.395 57.584 56.329 -0.233 0.000 1.754 27 c CB -1.201 41.113 42.510 -0.327 0.000 1.932 27 c HN 0.499 nan 8.230 nan 0.000 0.536 28 Y N -1.643 118.678 120.300 0.034 0.000 2.512 28 Y HA 0.227 4.776 4.550 -0.000 0.000 0.268 28 Y C 1.490 177.446 175.900 0.094 0.000 1.102 28 Y CA -0.280 57.856 58.100 0.059 0.000 1.261 28 Y CB -0.243 38.254 38.460 0.062 0.000 1.250 28 Y HN 0.054 nan 8.280 nan 0.000 0.506 29 c N 2.676 121.435 118.600 0.266 0.000 2.459 29 c HA 0.665 5.235 4.570 -0.000 0.000 0.358 29 c C 1.042 175.235 174.090 0.172 0.000 1.162 29 c CA 0.203 56.667 56.329 0.226 0.000 1.559 29 c CB -1.710 40.925 42.510 0.209 0.000 2.132 29 c HN 0.677 nan 8.230 nan 0.000 0.536 30 G N 2.539 111.433 108.800 0.156 0.000 2.369 30 G HA2 0.257 4.217 3.960 -0.000 0.000 0.307 30 G HA3 0.257 4.217 3.960 -0.000 0.000 0.307 30 G C -1.212 173.736 174.900 0.079 0.000 1.327 30 G CA -1.169 43.993 45.100 0.104 0.000 0.963 30 G HN 0.420 nan 8.290 nan 0.000 0.590 31 L N 1.729 122.975 121.223 0.038 0.000 2.578 31 L HA 0.407 4.747 4.340 -0.000 0.000 0.279 31 L C 1.781 178.654 176.870 0.004 0.000 1.227 31 L CA 2.756 57.599 54.840 0.003 0.000 0.900 31 L CB 0.008 42.052 42.059 -0.025 0.000 1.144 31 L HN 2.470 nan 8.230 nan 0.000 0.496 32 G N 2.559 111.365 108.800 0.010 0.000 2.575 32 G HA2 0.233 4.192 3.960 -0.000 0.000 0.267 32 G HA3 0.233 4.192 3.960 -0.000 0.000 0.267 32 G C 0.117 175.021 174.900 0.007 0.000 1.264 32 G CA -0.176 44.929 45.100 0.008 0.000 0.935 32 G HN 1.742 nan 8.290 nan 0.000 0.568 33 G N -2.524 106.222 108.800 -0.090 0.000 2.249 33 G HA2 0.668 4.628 3.960 -0.000 0.000 0.252 33 G HA3 0.668 4.628 3.960 -0.000 0.000 0.252 33 G C -0.545 174.083 174.900 -0.454 0.000 1.697 33 G CA 0.815 45.696 45.100 -0.364 0.000 0.916 33 G HN 2.675 nan 8.290 nan 0.000 0.725 34 S N 0.218 115.552 115.700 -0.611 0.000 2.638 34 S HA 1.078 5.547 4.470 -0.000 0.000 0.274 34 S C 0.500 174.910 174.600 -0.317 0.000 1.157 34 S CA 0.197 58.210 58.200 -0.312 0.000 0.826 34 S CB 1.660 64.780 63.200 -0.133 0.000 1.139 34 S HN 2.979 nan 8.310 nan 0.000 0.474 35 G N 0.360 109.123 108.800 -0.061 0.000 2.627 35 G HA2 0.086 4.046 3.960 -0.000 0.000 0.214 35 G HA3 0.086 4.046 3.960 -0.000 0.000 0.214 35 G C -0.562 174.425 174.900 0.144 0.000 1.331 35 G CA -0.403 44.695 45.100 -0.003 0.000 0.891 35 G HN 1.293 nan 8.290 nan 0.000 0.539 36 T N 3.310 117.931 114.554 0.111 0.000 2.806 36 T HA 0.586 4.936 4.350 -0.000 0.000 0.290 36 T C -2.137 172.675 174.700 0.186 0.000 0.966 36 T CA -0.409 61.775 62.100 0.140 0.000 1.060 36 T CB 1.482 70.384 68.868 0.056 0.000 0.927 36 T HN 0.528 nan 8.240 nan 0.000 0.485 37 P HA -0.040 nan 4.420 nan 0.000 0.263 37 P C 1.107 178.427 177.300 0.033 0.000 1.175 37 P CA -0.053 63.148 63.100 0.169 0.000 0.761 37 P CB 0.366 32.093 31.700 0.044 0.000 0.794 38 V N -0.431 119.444 119.914 -0.064 0.000 3.129 38 V HA 0.049 4.169 4.120 -0.000 0.000 0.259 38 V C 0.462 176.467 176.094 -0.149 0.000 1.116 38 V CA 1.502 63.672 62.300 -0.217 0.000 1.127 38 V CB -0.968 30.496 31.823 -0.598 0.000 0.742 38 V HN 0.610 nan 8.190 nan 0.000 0.474 39 D N -2.545 117.831 120.400 -0.040 0.000 2.851 39 D HA 0.189 4.828 4.640 -0.000 0.000 0.339 39 D C 0.142 176.482 176.300 0.066 0.000 1.347 39 D CA -0.140 53.888 54.000 0.047 0.000 0.888 39 D CB 0.047 40.928 40.800 0.135 0.000 1.431 39 D HN -0.131 nan 8.370 nan 0.000 0.509 40 D N -0.632 119.813 120.400 0.074 0.000 2.144 40 D HA -0.058 4.582 4.640 -0.000 0.000 0.200 40 D C 1.837 178.182 176.300 0.075 0.000 0.978 40 D CA 0.689 54.727 54.000 0.064 0.000 0.833 40 D CB -0.016 40.821 40.800 0.061 0.000 0.961 40 D HN 0.238 nan 8.370 nan 0.000 0.470 41 L N 1.153 122.425 121.223 0.082 0.000 2.056 41 L HA -0.126 4.214 4.340 -0.000 0.000 0.207 41 L C 1.605 178.507 176.870 0.052 0.000 1.078 41 L CA 1.808 56.655 54.840 0.010 0.000 0.749 41 L CB -0.686 41.267 42.059 -0.178 0.000 0.901 41 L HN -0.188 nan 8.230 nan 0.000 0.433 42 D N -0.578 119.918 120.400 0.161 0.000 2.144 42 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 42 D C 2.396 178.749 176.300 0.088 0.000 0.984 42 D CA 1.080 55.194 54.000 0.189 0.000 0.834 42 D CB 0.048 40.958 40.800 0.184 0.000 0.955 42 D HN 0.256 nan 8.370 nan 0.000 0.465 43 R N -0.631 119.889 120.500 0.033 0.000 2.092 43 R HA -0.062 4.278 4.340 -0.000 0.000 0.231 43 R C 2.371 178.662 176.300 -0.015 0.000 1.119 43 R CA 1.271 57.346 56.100 -0.042 0.000 0.970 43 R CB -0.490 29.801 30.300 -0.016 0.000 0.864 43 R HN 0.226 nan 8.270 nan 0.000 0.440 44 c N -0.656 117.985 118.600 0.068 0.000 2.398 44 c HA -0.184 4.386 4.570 -0.000 0.000 0.276 44 c C 2.821 177.015 174.090 0.174 0.000 1.222 44 c CA 0.718 57.130 56.329 0.137 0.000 1.746 44 c CB -1.046 41.648 42.510 0.306 0.000 2.039 44 c HN 0.679 nan 8.230 nan 0.000 0.470 45 c N -0.299 118.427 118.600 0.211 0.000 2.425 45 c HA -0.150 4.419 4.570 -0.000 0.000 0.277 45 c C 2.787 176.936 174.090 0.099 0.000 1.280 45 c CA 1.196 57.665 56.329 0.233 0.000 1.744 45 c CB -1.564 41.106 42.510 0.267 0.000 1.989 45 c HN 0.691 nan 8.230 nan 0.000 0.491 46 Q N 0.542 120.248 119.800 -0.156 0.000 2.084 46 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 46 Q C 2.057 177.935 176.000 -0.203 0.000 0.978 46 Q CA 2.093 57.602 55.803 -0.489 0.000 0.844 46 Q CB -0.182 27.997 28.738 -0.933 0.000 0.898 46 Q HN 0.631 nan 8.270 nan 0.000 0.426 47 T N 0.213 114.699 114.554 -0.114 0.000 2.788 47 T HA -0.191 4.159 4.350 -0.000 0.000 0.268 47 T C 1.562 176.242 174.700 -0.033 0.000 1.044 47 T CA 1.392 63.455 62.100 -0.062 0.000 1.139 47 T CB -0.416 68.428 68.868 -0.040 0.000 0.867 47 T HN 0.466 nan 8.240 nan 0.000 0.454 48 H N 1.112 120.102 119.070 -0.134 0.000 2.357 48 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 48 H C 1.620 176.794 175.328 -0.256 0.000 1.082 48 H CA 1.469 57.372 56.048 -0.241 0.000 1.342 48 H CB 0.010 29.614 29.762 -0.262 0.000 1.389 48 H HN 0.223 nan 8.280 nan 0.000 0.511 49 D N 0.532 120.851 120.400 -0.134 0.000 2.123 49 D HA -0.145 4.495 4.640 -0.000 0.000 0.196 49 D C 1.919 178.201 176.300 -0.030 0.000 0.992 49 D CA 0.746 54.692 54.000 -0.091 0.000 0.833 49 D CB -0.369 40.478 40.800 0.078 0.000 0.954 49 D HN 0.390 nan 8.370 nan 0.000 0.455 50 N N 0.039 118.724 118.700 -0.025 0.000 2.188 50 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 50 N C 1.896 177.434 175.510 0.046 0.000 1.018 50 N CA 0.394 53.450 53.050 0.010 0.000 0.858 50 N CB -0.725 37.757 38.487 -0.008 0.000 0.989 50 N HN 0.230 nan 8.380 nan 0.000 0.426 51 c N 0.375 118.987 118.600 0.019 0.000 2.429 51 c HA -0.104 4.466 4.570 -0.000 0.000 0.277 51 c C 2.418 176.675 174.090 0.278 0.000 1.262 51 c CA 0.368 56.763 56.329 0.109 0.000 1.733 51 c CB -1.335 41.149 42.510 -0.043 0.000 2.010 51 c HN 0.361 nan 8.230 nan 0.000 0.483 52 Y N 0.934 121.175 120.300 -0.098 0.000 2.293 52 Y HA -0.021 4.529 4.550 -0.000 0.000 0.291 52 Y C 2.556 178.446 175.900 -0.016 0.000 1.137 52 Y CA 1.202 59.254 58.100 -0.080 0.000 1.202 52 Y CB -0.488 37.865 38.460 -0.180 0.000 0.990 52 Y HN 0.282 nan 8.280 nan 0.000 0.537 53 K N -0.085 120.408 120.400 0.155 0.000 2.228 53 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 53 K C 2.030 178.652 176.600 0.036 0.000 1.051 53 K CA 0.708 57.040 56.287 0.075 0.000 0.960 53 K CB -0.129 32.408 32.500 0.062 0.000 0.743 53 K HN 0.276 nan 8.250 nan 0.000 0.458 54 Q N 0.975 120.814 119.800 0.065 0.000 2.046 54 Q HA 0.004 4.344 4.340 -0.000 0.000 0.200 54 Q C 1.812 177.698 176.000 -0.190 0.000 0.975 54 Q CA 1.955 57.755 55.803 -0.005 0.000 0.836 54 Q CB -0.406 28.407 28.738 0.126 0.000 0.896 54 Q HN 0.182 nan 8.270 nan 0.000 0.428 55 A N 0.949 123.689 122.820 -0.133 0.000 1.892 55 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 55 A C 1.992 179.444 177.584 -0.222 0.000 1.188 55 A CA 2.065 53.917 52.037 -0.308 0.000 0.631 55 A CB -0.605 18.452 19.000 0.094 0.000 0.822 55 A HN 0.470 nan 8.150 nan 0.000 0.447 56 K N -0.405 119.929 120.400 -0.111 0.000 2.209 56 K HA -0.115 4.204 4.320 -0.000 0.000 0.204 56 K C 1.823 178.366 176.600 -0.095 0.000 1.048 56 K CA 1.445 57.682 56.287 -0.084 0.000 0.940 56 K CB -0.130 32.347 32.500 -0.038 0.000 0.729 56 K HN 0.456 nan 8.250 nan 0.000 0.451 57 K N 0.416 120.745 120.400 -0.117 0.000 2.296 57 K HA -0.001 4.319 4.320 -0.000 0.000 0.200 57 K C 0.094 176.608 176.600 -0.142 0.000 1.048 57 K CA 0.117 56.338 56.287 -0.109 0.000 0.966 57 K CB 0.051 32.492 32.500 -0.097 0.000 0.754 57 K HN -0.053 nan 8.250 nan 0.000 0.466 58 L N 2.277 123.371 121.223 -0.215 0.000 2.499 58 L HA -0.090 4.250 4.340 -0.000 0.000 0.273 58 L C 1.015 177.806 176.870 -0.131 0.000 1.195 58 L CA 0.768 55.479 54.840 -0.215 0.000 0.882 58 L CB 0.449 42.314 42.059 -0.323 0.000 1.133 58 L HN 0.091 nan 8.230 nan 0.000 0.483 59 D N 0.665 121.005 120.400 -0.099 0.000 2.218 59 D HA -0.129 4.511 4.640 -0.000 0.000 0.204 59 D C 1.777 178.043 176.300 -0.057 0.000 0.976 59 D CA 1.317 55.277 54.000 -0.066 0.000 0.853 59 D CB 0.267 41.037 40.800 -0.051 0.000 0.939 59 D HN 0.640 nan 8.370 nan 0.000 0.481 60 S N -0.018 115.644 115.700 -0.064 0.000 2.382 60 S HA -0.127 4.343 4.470 -0.000 0.000 0.228 60 S C 2.169 176.745 174.600 -0.041 0.000 1.027 60 S CA 0.573 58.746 58.200 -0.044 0.000 0.991 60 S CB -0.300 62.876 63.200 -0.040 0.000 0.823 60 S HN 0.379 nan 8.310 nan 0.000 0.469 61 c N 2.175 120.736 118.600 -0.065 0.000 2.500 61 c HA 0.145 4.715 4.570 -0.000 0.000 0.273 61 c C 2.383 176.446 174.090 -0.044 0.000 1.428 61 c CA -0.137 56.158 56.329 -0.057 0.000 1.766 61 c CB -0.888 41.568 42.510 -0.091 0.000 1.817 61 c HN 0.505 nan 8.230 nan 0.000 0.543 62 K N 0.956 121.330 120.400 -0.043 0.000 2.147 62 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 62 K C 1.816 178.404 176.600 -0.020 0.000 1.049 62 K CA 1.054 57.322 56.287 -0.031 0.000 0.936 62 K CB -0.487 31.994 32.500 -0.031 0.000 0.722 62 K HN 0.427 nan 8.250 nan 0.000 0.446 63 V N 1.539 121.443 119.914 -0.017 0.000 2.719 63 V HA -0.086 4.034 4.120 -0.000 0.000 0.252 63 V C 1.171 177.261 176.094 -0.006 0.000 1.065 63 V CA 0.612 62.907 62.300 -0.010 0.000 1.086 63 V CB -0.285 31.534 31.823 -0.007 0.000 0.700 63 V HN 0.171 nan 8.190 nan 0.000 0.467 64 L N 1.169 122.387 121.223 -0.008 0.000 2.515 64 L HA 0.099 4.439 4.340 -0.000 0.000 0.281 64 L C 1.344 178.213 176.870 -0.002 0.000 1.131 64 L CA 0.762 55.600 54.840 -0.004 0.000 0.905 64 L CB 0.353 42.409 42.059 -0.005 0.000 1.246 64 L HN 0.095 nan 8.230 nan 0.000 0.463 65 V N 3.477 123.392 119.914 0.001 0.000 2.667 65 V HA -0.101 4.019 4.120 -0.000 0.000 0.252 65 V C 0.860 176.960 176.094 0.010 0.000 1.065 65 V CA 0.881 63.185 62.300 0.006 0.000 1.083 65 V CB -0.063 31.763 31.823 0.005 0.000 0.692 65 V HN 0.897 nan 8.190 nan 0.000 0.468 66 D N 1.139 121.540 120.400 0.002 0.000 2.339 66 D HA 0.129 4.769 4.640 -0.000 0.000 0.241 66 D C -0.282 176.020 176.300 0.003 0.000 1.183 66 D CA -0.143 53.853 54.000 -0.007 0.000 0.859 66 D CB -0.130 40.656 40.800 -0.022 0.000 1.067 66 D HN 0.353 nan 8.370 nan 0.000 0.484 67 N N 3.091 121.812 118.700 0.035 0.000 2.492 67 N HA 0.156 4.896 4.740 -0.000 0.000 0.289 67 N C -1.745 173.856 175.510 0.152 0.000 1.133 67 N CA -1.569 51.523 53.050 0.069 0.000 0.961 67 N CB 1.863 40.410 38.487 0.101 0.000 1.186 67 N HN 0.126 nan 8.380 nan 0.000 0.493 68 P HA -0.169 nan 4.420 nan 0.000 0.216 68 P C 1.009 178.349 177.300 0.066 0.000 1.150 68 P CA 1.402 64.422 63.100 -0.133 0.000 0.843 68 P CB -0.118 31.149 31.700 -0.721 0.000 0.787 69 Y N -0.502 119.803 120.300 0.007 0.000 2.639 69 Y HA 0.012 4.562 4.550 -0.000 0.000 0.297 69 Y C 1.196 177.166 175.900 0.117 0.000 1.151 69 Y CA 1.057 59.214 58.100 0.095 0.000 1.335 69 Y CB -2.101 36.433 38.460 0.125 0.000 0.994 69 Y HN -0.027 nan 8.280 nan 0.000 0.548 70 T N -3.375 111.041 114.554 -0.230 0.000 2.985 70 T HA 0.141 4.490 4.350 -0.000 0.000 0.254 70 T C 0.405 175.085 174.700 -0.034 0.000 1.021 70 T CA -0.201 61.801 62.100 -0.162 0.000 0.957 70 T CB -0.290 68.428 68.868 -0.250 0.000 1.047 70 T HN 0.148 nan 8.240 nan 0.000 0.511 71 N N 3.522 122.221 118.700 -0.002 0.000 2.421 71 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 71 N C -0.770 174.772 175.510 0.053 0.000 1.173 71 N CA -0.135 52.932 53.050 0.030 0.000 0.960 71 N CB -0.272 38.234 38.487 0.032 0.000 1.273 71 N HN 0.219 nan 8.380 nan 0.000 0.497 72 N N 2.771 121.480 118.700 0.015 0.000 2.483 72 N HA 0.013 4.753 4.740 -0.000 0.000 0.264 72 N C -0.436 175.064 175.510 -0.017 0.000 1.197 72 N CA 0.467 53.484 53.050 -0.054 0.000 0.927 72 N CB 0.449 38.921 38.487 -0.024 0.000 1.065 72 N HN 0.509 nan 8.380 nan 0.000 0.461 73 Y N -1.370 118.991 120.300 0.102 0.000 2.790 73 Y HA 0.658 5.208 4.550 -0.000 0.000 0.323 73 Y C -0.332 175.659 175.900 0.151 0.000 1.230 73 Y CA -1.348 56.810 58.100 0.098 0.000 1.121 73 Y CB 0.548 39.053 38.460 0.075 0.000 1.328 73 Y HN 0.150 nan 8.280 nan 0.000 0.514 74 S N 0.574 116.532 115.700 0.430 0.000 2.501 74 S HA 0.695 5.165 4.470 -0.000 0.000 0.301 74 S C -1.692 173.192 174.600 0.473 0.000 1.096 74 S CA -0.658 57.738 58.200 0.327 0.000 1.063 74 S CB 1.014 64.313 63.200 0.166 0.000 1.042 74 S HN 0.774 nan 8.310 nan 0.000 0.494 75 Y N -0.655 119.761 120.300 0.192 0.000 2.656 75 Y HA 0.765 5.315 4.550 -0.000 0.000 0.334 75 Y C -0.904 175.054 175.900 0.097 0.000 1.179 75 Y CA -1.247 56.948 58.100 0.158 0.000 1.050 75 Y CB 0.528 39.129 38.460 0.236 0.000 1.308 75 Y HN 0.611 nan 8.280 nan 0.000 0.456 76 S N 0.906 116.533 115.700 -0.122 0.000 2.599 76 S HA 0.702 5.172 4.470 -0.000 0.000 0.294 76 S C -1.403 173.162 174.600 -0.059 0.000 1.094 76 S CA -0.698 57.342 58.200 -0.268 0.000 0.931 76 S CB 1.522 64.657 63.200 -0.108 0.000 1.093 76 S HN 1.342 nan 8.310 nan 0.000 0.488 77 c N 2.074 120.624 118.600 -0.085 0.000 2.319 77 c HA 0.852 5.422 4.570 -0.000 0.000 0.323 77 c C -0.203 173.895 174.090 0.012 0.000 1.277 77 c CA 0.005 56.366 56.329 0.053 0.000 1.517 77 c CB 0.134 42.712 42.510 0.112 0.000 2.206 77 c HN 0.941 nan 8.230 nan 0.000 0.486 78 S N 5.008 120.724 115.700 0.026 0.000 2.619 78 S HA 0.461 4.930 4.470 -0.000 0.000 0.280 78 S C -0.356 174.255 174.600 0.018 0.000 1.150 78 S CA -0.319 57.889 58.200 0.012 0.000 0.978 78 S CB 0.329 63.532 63.200 0.005 0.000 1.041 78 S HN 0.963 nan 8.310 nan 0.000 0.485 79 N N 3.202 121.911 118.700 0.015 0.000 2.716 79 N HA -0.202 4.537 4.740 -0.000 0.000 0.250 79 N C -0.131 175.391 175.510 0.019 0.000 1.033 79 N CA 1.368 54.427 53.050 0.014 0.000 0.727 79 N CB -1.902 36.591 38.487 0.011 0.000 0.950 79 N HN 0.896 nan 8.380 nan 0.000 0.541 80 N N -2.260 116.455 118.700 0.025 0.000 2.693 80 N HA -0.283 4.457 4.740 -0.000 0.000 0.249 80 N C -0.400 175.128 175.510 0.030 0.000 1.119 80 N CA 1.447 54.515 53.050 0.029 0.000 0.717 80 N CB -0.415 38.084 38.487 0.021 0.000 1.071 80 N HN 0.740 nan 8.380 nan 0.000 0.555 81 E N 0.536 120.757 120.200 0.035 0.000 2.212 81 E HA 0.638 4.988 4.350 -0.000 0.000 0.268 81 E C -0.851 175.789 176.600 0.066 0.000 0.902 81 E CA -0.742 55.680 56.400 0.037 0.000 0.779 81 E CB 1.061 30.775 29.700 0.024 0.000 1.172 81 E HN 0.233 nan 8.360 nan 0.000 0.409 82 I N 2.820 123.433 120.570 0.073 0.000 2.392 82 I HA 0.391 4.561 4.170 -0.000 0.000 0.295 82 I C -0.395 175.782 176.117 0.099 0.000 0.985 82 I CA -0.482 60.897 61.300 0.132 0.000 1.221 82 I CB 1.996 40.055 38.000 0.098 0.000 1.366 82 I HN 0.414 nan 8.210 nan 0.000 0.467 83 T N 4.436 119.075 114.554 0.142 0.000 2.881 83 T HA 0.259 4.609 4.350 -0.000 0.000 0.291 83 T C -0.621 174.161 174.700 0.137 0.000 0.990 83 T CA -0.364 61.792 62.100 0.094 0.000 0.976 83 T CB 0.924 69.829 68.868 0.062 0.000 0.970 83 T HN 0.496 nan 8.240 nan 0.000 0.438 84 c N 3.075 121.724 118.600 0.082 0.000 2.576 84 c HA 0.522 5.092 4.570 -0.000 0.000 0.401 84 c C 1.467 175.600 174.090 0.071 0.000 1.314 84 c CA -0.315 56.060 56.329 0.076 0.000 1.855 84 c CB -0.239 42.249 42.510 -0.035 0.000 2.537 84 c HN 0.949 nan 8.230 nan 0.000 0.578 85 S N 2.115 117.879 115.700 0.107 0.000 2.576 85 S HA 0.108 4.577 4.470 -0.000 0.000 0.276 85 S C 1.334 175.966 174.600 0.054 0.000 1.339 85 S CA -0.060 58.186 58.200 0.076 0.000 1.039 85 S CB 0.712 63.968 63.200 0.092 0.000 0.902 85 S HN 0.936 nan 8.310 nan 0.000 0.516 86 S N 2.594 118.317 115.700 0.038 0.000 2.515 86 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 86 S C 1.165 175.786 174.600 0.034 0.000 0.987 86 S CA 0.530 58.748 58.200 0.030 0.000 0.936 86 S CB -0.345 62.868 63.200 0.021 0.000 0.766 86 S HN 0.772 nan 8.310 nan 0.000 0.528 87 E N 1.890 122.115 120.200 0.042 0.000 2.516 87 E HA 0.161 4.511 4.350 -0.000 0.000 0.199 87 E C -0.266 176.367 176.600 0.055 0.000 1.069 87 E CA -0.059 56.367 56.400 0.043 0.000 0.876 87 E CB -0.178 29.547 29.700 0.041 0.000 0.843 87 E HN 0.445 nan 8.360 nan 0.000 0.530 88 N N 1.797 120.536 118.700 0.066 0.000 2.483 88 N HA 0.009 4.749 4.740 -0.000 0.000 0.264 88 N C -0.126 175.418 175.510 0.056 0.000 1.197 88 N CA 0.091 53.188 53.050 0.078 0.000 0.927 88 N CB 0.450 38.985 38.487 0.081 0.000 1.065 88 N HN 0.079 nan 8.380 nan 0.000 0.461 89 N N 0.616 119.350 118.700 0.057 0.000 2.354 89 N HA 0.091 4.831 4.740 -0.000 0.000 0.246 89 N C 1.104 176.640 175.510 0.043 0.000 1.285 89 N CA -0.250 52.826 53.050 0.042 0.000 0.925 89 N CB 0.432 38.941 38.487 0.037 0.000 1.174 89 N HN 0.548 nan 8.380 nan 0.000 0.478 90 A N 0.331 123.172 122.820 0.035 0.000 1.908 90 A HA -0.196 4.124 4.320 -0.000 0.000 0.218 90 A C 2.497 180.119 177.584 0.063 0.000 1.181 90 A CA 1.694 53.757 52.037 0.043 0.000 0.627 90 A CB -1.067 17.948 19.000 0.025 0.000 0.818 90 A HN 0.777 nan 8.150 nan 0.000 0.445 91 c N -0.455 118.171 118.600 0.043 0.000 2.436 91 c HA -0.093 4.477 4.570 -0.000 0.000 0.277 91 c C 2.643 176.781 174.090 0.079 0.000 1.241 91 c CA 1.635 57.992 56.329 0.047 0.000 1.721 91 c CB -1.276 41.243 42.510 0.015 0.000 2.043 91 c HN 0.706 nan 8.230 nan 0.000 0.472 92 E N 0.904 121.147 120.200 0.072 0.000 2.153 92 E HA -0.063 4.287 4.350 -0.000 0.000 0.194 92 E C 2.257 178.848 176.600 -0.014 0.000 0.988 92 E CA 1.469 57.924 56.400 0.092 0.000 0.811 92 E CB -0.318 29.479 29.700 0.161 0.000 0.746 92 E HN 0.736 nan 8.360 nan 0.000 0.466 93 A N 0.090 122.914 122.820 0.008 0.000 1.968 93 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 93 A C 1.959 179.501 177.584 -0.070 0.000 1.169 93 A CA 0.790 52.801 52.037 -0.043 0.000 0.638 93 A CB -0.570 18.435 19.000 0.009 0.000 0.812 93 A HN 0.325 nan 8.150 nan 0.000 0.446 94 F N 0.451 120.335 119.950 -0.109 0.000 2.128 94 F HA -0.068 4.458 4.527 -0.000 0.000 0.295 94 F C 1.927 177.641 175.800 -0.143 0.000 1.100 94 F CA 1.606 59.543 58.000 -0.105 0.000 1.260 94 F CB -0.151 38.803 39.000 -0.076 0.000 1.009 94 F HN 0.151 nan 8.300 nan 0.000 0.476 95 I N -0.782 119.770 120.570 -0.030 0.000 2.286 95 I HA -0.348 3.821 4.170 -0.000 0.000 0.248 95 I C 2.763 178.642 176.117 -0.396 0.000 1.115 95 I CA 1.166 62.381 61.300 -0.142 0.000 1.392 95 I CB -0.689 37.254 38.000 -0.094 0.000 1.065 95 I HN 0.370 nan 8.210 nan 0.000 0.418 96 c N 1.081 119.257 118.600 -0.707 0.000 2.413 96 c HA -0.202 4.368 4.570 -0.000 0.000 0.277 96 c C 2.694 176.482 174.090 -0.503 0.000 1.265 96 c CA 1.915 57.650 56.329 -0.990 0.000 1.752 96 c CB -1.333 40.644 42.510 -0.890 0.000 1.998 96 c HN 0.577 nan 8.230 nan 0.000 0.489 97 N N -0.530 117.923 118.700 -0.410 0.000 2.216 97 N HA -0.082 4.658 4.740 -0.000 0.000 0.183 97 N C 1.737 177.045 175.510 -0.336 0.000 1.017 97 N CA 2.064 54.909 53.050 -0.342 0.000 0.861 97 N CB -0.493 37.770 38.487 -0.374 0.000 0.986 97 N HN 0.604 nan 8.380 nan 0.000 0.428 98 c N 0.466 118.841 118.600 -0.375 0.000 2.413 98 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 98 c C 2.122 176.107 174.090 -0.175 0.000 1.228 98 c CA 0.833 57.015 56.329 -0.245 0.000 1.731 98 c CB -1.033 41.405 42.510 -0.120 0.000 2.042 98 c HN 0.541 nan 8.230 nan 0.000 0.468 99 D N 0.008 120.260 120.400 -0.246 0.000 2.117 99 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 99 D C 2.424 178.577 176.300 -0.245 0.000 0.987 99 D CA 0.854 54.614 54.000 -0.400 0.000 0.829 99 D CB -0.511 40.088 40.800 -0.335 0.000 0.961 99 D HN 0.437 nan 8.370 nan 0.000 0.460 100 R N 0.455 120.824 120.500 -0.218 0.000 2.094 100 R HA -0.115 4.225 4.340 -0.000 0.000 0.239 100 R C 1.870 178.066 176.300 -0.173 0.000 1.137 100 R CA 1.105 57.106 56.100 -0.164 0.000 0.943 100 R CB -0.331 29.881 30.300 -0.146 0.000 0.850 100 R HN 0.179 nan 8.270 nan 0.000 0.433 101 N N 0.365 118.954 118.700 -0.186 0.000 2.120 101 N HA -0.129 4.611 4.740 -0.000 0.000 0.188 101 N C 1.568 176.947 175.510 -0.218 0.000 1.024 101 N CA 1.537 54.484 53.050 -0.170 0.000 0.852 101 N CB -0.347 38.047 38.487 -0.154 0.000 1.003 101 N HN 0.242 nan 8.380 nan 0.000 0.424 102 A N 0.510 123.145 122.820 -0.309 0.000 1.929 102 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 102 A C 2.279 179.363 177.584 -0.833 0.000 1.176 102 A CA 1.631 53.352 52.037 -0.527 0.000 0.628 102 A CB -0.732 17.826 19.000 -0.736 0.000 0.816 102 A HN 0.295 nan 8.150 nan 0.000 0.444 103 A N -0.086 122.389 122.820 -0.574 0.000 1.930 103 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 103 A C 2.083 179.472 177.584 -0.325 0.000 1.175 103 A CA 1.437 53.135 52.037 -0.565 0.000 0.627 103 A CB -0.525 18.303 19.000 -0.288 0.000 0.815 103 A HN 0.486 nan 8.150 nan 0.000 0.443 104 I N -1.206 119.235 120.570 -0.216 0.000 2.286 104 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 104 I C 2.658 178.728 176.117 -0.077 0.000 1.104 104 I CA 0.961 62.193 61.300 -0.113 0.000 1.397 104 I CB -0.414 37.532 38.000 -0.090 0.000 1.072 104 I HN 0.529 nan 8.210 nan 0.000 0.417 105 c N 1.090 119.631 118.600 -0.098 0.000 2.413 105 c HA -0.231 4.339 4.570 -0.000 0.000 0.276 105 c C 2.849 177.006 174.090 0.112 0.000 1.236 105 c CA 0.823 57.149 56.329 -0.004 0.000 1.735 105 c CB -1.053 41.452 42.510 -0.008 0.000 2.031 105 c HN 0.441 nan 8.230 nan 0.000 0.474 106 F N 2.071 121.940 119.950 -0.135 0.000 2.202 106 F HA -0.063 4.464 4.527 -0.000 0.000 0.301 106 F C 2.802 178.549 175.800 -0.088 0.000 1.082 106 F CA 1.649 59.545 58.000 -0.175 0.000 1.313 106 F CB -1.497 37.205 39.000 -0.496 0.000 1.024 106 F HN 0.449 nan 8.300 nan 0.000 0.495 107 S N -1.059 114.698 115.700 0.095 0.000 2.562 107 S HA -0.012 4.458 4.470 -0.000 0.000 0.221 107 S C 1.434 176.075 174.600 0.069 0.000 0.975 107 S CA 0.252 58.494 58.200 0.071 0.000 0.918 107 S CB -0.113 63.100 63.200 0.021 0.000 0.772 107 S HN 0.178 nan 8.310 nan 0.000 0.531 108 K N 1.424 121.866 120.400 0.069 0.000 2.355 108 K HA 0.315 4.634 4.320 -0.000 0.000 0.198 108 K C 0.608 177.249 176.600 0.067 0.000 1.039 108 K CA 0.219 56.539 56.287 0.055 0.000 1.075 108 K CB 0.856 33.378 32.500 0.036 0.000 0.870 108 K HN 0.533 nan 8.250 nan 0.000 0.540 109 V N -0.111 119.859 119.914 0.092 0.000 2.881 109 V HA 0.592 4.712 4.120 -0.000 0.000 0.316 109 V C -2.709 173.450 176.094 0.109 0.000 1.070 109 V CA -2.575 59.780 62.300 0.091 0.000 0.976 109 V CB 1.162 33.041 31.823 0.092 0.000 1.038 109 V HN -0.136 nan 8.190 nan 0.000 0.446 110 P HA 0.304 nan 4.420 nan 0.000 0.272 110 P C -1.593 175.794 177.300 0.145 0.000 1.223 110 P CA 0.052 63.223 63.100 0.119 0.000 0.784 110 P CB 0.142 31.896 31.700 0.090 0.000 0.923 111 Y N 1.911 122.233 120.300 0.037 0.000 2.331 111 Y HA 0.398 4.948 4.550 -0.000 0.000 0.338 111 Y C -0.404 175.542 175.900 0.077 0.000 0.992 111 Y CA -0.510 57.599 58.100 0.015 0.000 1.121 111 Y CB 1.062 39.481 38.460 -0.069 0.000 1.184 111 Y HN 0.258 nan 8.280 nan 0.000 0.469 112 N N 6.845 125.404 118.700 -0.235 0.000 2.626 112 N HA 0.164 4.903 4.740 -0.000 0.000 0.249 112 N C 0.322 175.673 175.510 -0.264 0.000 1.021 112 N CA -0.393 52.565 53.050 -0.153 0.000 0.886 112 N CB 1.642 40.018 38.487 -0.186 0.000 1.149 112 N HN 0.763 nan 8.380 nan 0.000 0.517 113 K N 0.951 121.291 120.400 -0.100 0.000 2.173 113 K HA -0.225 4.094 4.320 -0.000 0.000 0.207 113 K C 0.813 177.311 176.600 -0.169 0.000 1.046 113 K CA 1.583 57.848 56.287 -0.036 0.000 0.929 113 K CB 0.254 32.781 32.500 0.046 0.000 0.720 113 K HN 0.382 nan 8.250 nan 0.000 0.453 114 E N -0.261 119.773 120.200 -0.275 0.000 2.171 114 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 114 E C 1.448 177.845 176.600 -0.340 0.000 0.997 114 E CA 1.201 57.402 56.400 -0.332 0.000 0.810 114 E CB -0.100 29.313 29.700 -0.478 0.000 0.738 114 E HN 0.377 nan 8.360 nan 0.000 0.467 115 H N -0.399 118.438 119.070 -0.388 0.000 2.539 115 H HA 0.191 4.747 4.556 -0.000 0.000 0.269 115 H C 0.325 175.216 175.328 -0.728 0.000 0.980 115 H CA 0.140 55.816 56.048 -0.620 0.000 1.152 115 H CB 0.019 29.242 29.762 -0.898 0.000 1.407 115 H HN -0.098 nan 8.280 nan 0.000 0.564 116 K N 1.784 121.963 120.400 -0.368 0.000 2.368 116 K HA 0.004 4.323 4.320 -0.000 0.000 0.282 116 K C 0.552 177.085 176.600 -0.111 0.000 1.035 116 K CA -0.023 56.166 56.287 -0.163 0.000 0.973 116 K CB 0.039 32.531 32.500 -0.013 0.000 0.957 116 K HN 0.106 nan 8.250 nan 0.000 0.474 117 N N 2.389 121.049 118.700 -0.067 0.000 2.716 117 N HA -0.234 4.505 4.740 -0.000 0.000 0.250 117 N C -0.686 174.782 175.510 -0.071 0.000 1.033 117 N CA 0.432 53.452 53.050 -0.049 0.000 0.727 117 N CB -0.586 37.885 38.487 -0.027 0.000 0.950 117 N HN 0.498 nan 8.380 nan 0.000 0.541 118 L N 1.533 122.691 121.223 -0.109 0.000 2.534 118 L HA 0.065 4.405 4.340 -0.000 0.000 0.271 118 L C 0.675 177.498 176.870 -0.077 0.000 1.178 118 L CA 0.372 55.153 54.840 -0.098 0.000 0.907 118 L CB 0.180 42.152 42.059 -0.146 0.000 1.164 118 L HN 0.156 nan 8.230 nan 0.000 0.482 119 D N 4.093 124.457 120.400 -0.059 0.000 2.533 119 D HA 0.019 4.659 4.640 -0.000 0.000 0.236 119 D C 1.149 177.413 176.300 -0.060 0.000 1.137 119 D CA 0.851 54.820 54.000 -0.050 0.000 0.867 119 D CB 1.313 42.089 40.800 -0.039 0.000 1.170 119 D HN 0.668 nan 8.370 nan 0.000 0.474 120 A N 4.033 126.819 122.820 -0.056 0.000 2.070 120 A HA -0.031 4.288 4.320 -0.000 0.000 0.220 120 A C 2.109 179.658 177.584 -0.060 0.000 1.159 120 A CA 1.557 53.555 52.037 -0.065 0.000 0.656 120 A CB -0.667 18.299 19.000 -0.056 0.000 0.800 120 A HN 0.701 nan 8.150 nan 0.000 0.453 121 A N -0.091 122.701 122.820 -0.047 0.000 2.225 121 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 121 A C 1.699 179.257 177.584 -0.043 0.000 1.164 121 A CA 1.292 53.305 52.037 -0.040 0.000 0.710 121 A CB -0.511 18.470 19.000 -0.031 0.000 0.780 121 A HN 0.609 nan 8.150 nan 0.000 0.473 122 N N -1.060 117.608 118.700 -0.054 0.000 2.353 122 N HA 0.046 4.785 4.740 -0.000 0.000 0.185 122 N C 0.024 175.493 175.510 -0.069 0.000 1.098 122 N CA 0.344 53.358 53.050 -0.059 0.000 0.872 122 N CB 0.084 38.529 38.487 -0.070 0.000 0.970 122 N HN 0.451 nan 8.380 nan 0.000 0.467 123 c N 0.000 118.552 118.600 -0.080 0.000 2.653 123 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 123 c CA 0.000 56.269 56.329 -0.100 0.000 1.963 123 c CB 0.000 42.416 42.510 -0.157 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568