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 2bax_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFNGMIK cKIPSSEPLL DFNNYGcYcG LGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYMQAMKLDS cKVLVDNPYT NNYSYScSNN EITcSSENNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKVP YNKEHKNLDK KNc 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 0.000 177.745 177.584 0.269 0.000 1.274 1 A CA 0.000 52.139 52.037 0.170 0.000 0.836 1 A CB 0.000 19.080 19.000 0.134 0.000 0.831 2 L N -0.718 120.704 121.223 0.331 0.000 2.043 2 L HA -0.207 4.134 4.340 0.001 0.000 0.212 2 L C 2.294 179.342 176.870 0.296 0.000 1.075 2 L CA 2.537 57.582 54.840 0.342 0.000 0.752 2 L CB -0.342 41.879 42.059 0.270 0.000 0.891 2 L HN 0.933 nan 8.230 nan 0.000 0.432 3 W N 1.192 122.555 121.300 0.105 0.000 2.331 3 W HA -0.268 4.393 4.660 0.002 0.000 0.291 3 W C 2.469 179.045 176.519 0.095 0.000 1.214 3 W CA 1.787 59.179 57.345 0.079 0.000 1.228 3 W CB -0.029 29.462 29.460 0.050 0.000 1.135 3 W HN 0.137 nan 8.180 nan 0.000 0.537 4 Q N -1.227 118.634 119.800 0.102 0.000 2.096 4 Q HA -0.090 4.251 4.340 0.001 0.000 0.197 4 Q C 2.114 178.075 176.000 -0.065 0.000 0.964 4 Q CA 1.558 57.310 55.803 -0.085 0.000 0.838 4 Q CB -1.114 27.436 28.738 -0.313 0.000 0.906 4 Q HN 0.283 nan 8.270 nan 0.000 0.444 5 F N 1.741 121.652 119.950 -0.064 0.000 2.134 5 F HA -0.186 4.342 4.527 0.001 0.000 0.299 5 F C 1.827 177.555 175.800 -0.120 0.000 1.097 5 F CA 1.459 59.422 58.000 -0.062 0.000 1.264 5 F CB -0.687 38.352 39.000 0.065 0.000 1.001 5 F HN 0.125 nan 8.300 nan 0.000 0.479 6 N N 0.241 118.894 118.700 -0.079 0.000 2.036 6 N HA -0.143 4.598 4.740 0.001 0.000 0.195 6 N C 2.165 177.567 175.510 -0.179 0.000 1.037 6 N CA 2.131 55.077 53.050 -0.174 0.000 0.855 6 N CB -1.010 37.418 38.487 -0.099 0.000 1.033 6 N HN 0.328 nan 8.380 nan 0.000 0.423 7 G N 0.080 108.756 108.800 -0.206 0.000 2.422 7 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 7 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 7 G C 1.545 176.425 174.900 -0.033 0.000 1.146 7 G CA 0.809 45.831 45.100 -0.131 0.000 0.769 7 G HN 0.311 nan 8.290 nan 0.000 0.547 8 M N -0.084 119.441 119.600 -0.125 0.000 2.117 8 M HA 0.007 4.488 4.480 0.001 0.000 0.262 8 M C 2.559 178.788 176.300 -0.118 0.000 1.065 8 M CA 1.278 56.501 55.300 -0.128 0.000 1.114 8 M CB -0.370 32.114 32.600 -0.192 0.000 1.361 8 M HN 0.221 nan 8.290 nan 0.000 0.408 9 I N -0.073 120.376 120.570 -0.203 0.000 2.252 9 I HA -0.285 3.886 4.170 0.001 0.000 0.245 9 I C 2.283 178.343 176.117 -0.096 0.000 1.102 9 I CA 1.311 62.476 61.300 -0.224 0.000 1.385 9 I CB -0.452 37.329 38.000 -0.364 0.000 1.064 9 I HN 0.239 nan 8.210 nan 0.000 0.414 10 K N 0.004 120.362 120.400 -0.070 0.000 2.147 10 K HA -0.207 4.114 4.320 0.001 0.000 0.205 10 K C 2.310 178.900 176.600 -0.016 0.000 1.049 10 K CA 1.449 57.718 56.287 -0.029 0.000 0.936 10 K CB -0.494 31.984 32.500 -0.035 0.000 0.722 10 K HN 0.434 nan 8.250 nan 0.000 0.446 11 c N 1.796 120.391 118.600 -0.009 0.000 2.398 11 c HA -0.121 4.450 4.570 0.001 0.000 0.276 11 c C 2.246 176.335 174.090 -0.001 0.000 1.222 11 c CA 1.118 57.455 56.329 0.012 0.000 1.746 11 c CB -0.398 42.145 42.510 0.055 0.000 2.039 11 c HN 0.331 nan 8.230 nan 0.000 0.470 12 K N 0.268 120.657 120.400 -0.020 0.000 2.243 12 K HA 0.271 4.591 4.320 0.001 0.000 0.201 12 K C 0.613 177.211 176.600 -0.003 0.000 1.051 12 K CA 0.904 57.179 56.287 -0.019 0.000 0.970 12 K CB -0.053 32.420 32.500 -0.045 0.000 0.755 12 K HN 0.555 nan 8.250 nan 0.000 0.465 13 I N 1.867 122.440 120.570 0.004 0.000 2.782 13 I HA 0.149 4.319 4.170 0.001 0.000 0.279 13 I C -2.155 173.972 176.117 0.017 0.000 1.247 13 I CA -1.589 59.729 61.300 0.029 0.000 1.062 13 I CB 1.813 39.864 38.000 0.086 0.000 1.421 13 I HN -0.248 nan 8.210 nan 0.000 0.558 14 P HA -0.101 nan 4.420 nan 0.000 0.230 14 P C 1.481 178.776 177.300 -0.008 0.000 1.158 14 P CA 0.974 64.072 63.100 -0.002 0.000 0.769 14 P CB 0.180 31.878 31.700 -0.004 0.000 0.807 15 S N -2.066 113.627 115.700 -0.012 0.000 2.527 15 S HA 0.041 4.512 4.470 0.001 0.000 0.222 15 S C 0.989 175.567 174.600 -0.036 0.000 0.985 15 S CA -0.182 58.002 58.200 -0.027 0.000 0.921 15 S CB -0.936 62.242 63.200 -0.038 0.000 0.772 15 S HN 0.176 nan 8.310 nan 0.000 0.529 16 S N 1.202 116.891 115.700 -0.018 0.000 2.616 16 S HA 0.464 4.935 4.470 0.001 0.000 0.277 16 S C -0.485 174.108 174.600 -0.011 0.000 1.234 16 S CA -0.722 57.466 58.200 -0.021 0.000 1.028 16 S CB 0.888 64.131 63.200 0.072 0.000 0.988 16 S HN 0.158 nan 8.310 nan 0.000 0.522 17 E N 2.257 122.440 120.200 -0.030 0.000 2.042 17 E HA 0.269 4.620 4.350 0.001 0.000 0.260 17 E C -1.969 174.638 176.600 0.012 0.000 0.975 17 E CA -2.335 54.058 56.400 -0.012 0.000 0.799 17 E CB 1.179 30.867 29.700 -0.020 0.000 1.131 17 E HN 0.459 nan 8.360 nan 0.000 0.423 18 P HA -0.091 nan 4.420 nan 0.000 0.218 18 P C 1.236 178.608 177.300 0.121 0.000 1.149 18 P CA 0.815 64.033 63.100 0.196 0.000 0.817 18 P CB 0.302 32.046 31.700 0.074 0.000 0.785 19 L N -2.193 119.055 121.223 0.043 0.000 2.456 19 L HA -0.106 4.235 4.340 0.001 0.000 0.224 19 L C 1.812 178.703 176.870 0.034 0.000 1.148 19 L CA 0.583 55.447 54.840 0.040 0.000 0.825 19 L CB -0.464 41.619 42.059 0.039 0.000 0.937 19 L HN 0.036 nan 8.230 nan 0.000 0.450 20 L N -0.977 120.253 121.223 0.011 0.000 2.347 20 L HA 0.028 4.369 4.340 0.001 0.000 0.196 20 L C 2.008 178.848 176.870 -0.050 0.000 1.072 20 L CA 1.452 56.285 54.840 -0.012 0.000 0.817 20 L CB -0.611 41.432 42.059 -0.025 0.000 1.029 20 L HN 0.089 nan 8.230 nan 0.000 0.478 21 D N -0.850 119.467 120.400 -0.140 0.000 2.183 21 D HA -0.104 4.537 4.640 0.001 0.000 0.203 21 D C 1.650 177.682 176.300 -0.446 0.000 0.969 21 D CA 1.337 55.127 54.000 -0.349 0.000 0.842 21 D CB 0.145 40.560 40.800 -0.643 0.000 0.957 21 D HN 0.263 nan 8.370 nan 0.000 0.484 22 F N -0.197 119.736 119.950 -0.028 0.000 2.678 22 F HA 0.189 4.717 4.527 0.001 0.000 0.305 22 F C 0.762 176.526 175.800 -0.059 0.000 1.090 22 F CA -0.684 57.236 58.000 -0.134 0.000 1.272 22 F CB 0.033 38.851 39.000 -0.303 0.000 1.060 22 F HN -0.272 nan 8.300 nan 0.000 0.576 23 N N 0.940 119.703 118.700 0.105 0.000 2.509 23 N HA 0.133 4.873 4.740 0.001 0.000 0.287 23 N C -0.029 175.536 175.510 0.093 0.000 1.121 23 N CA -0.014 53.093 53.050 0.095 0.000 0.977 23 N CB 0.388 38.915 38.487 0.067 0.000 1.167 23 N HN 0.022 nan 8.380 nan 0.000 0.476 24 N N 1.526 120.278 118.700 0.087 0.000 2.671 24 N HA -0.280 4.461 4.740 0.001 0.000 0.261 24 N C -1.988 173.574 175.510 0.087 0.000 1.053 24 N CA 0.708 53.797 53.050 0.064 0.000 0.732 24 N CB -1.436 37.072 38.487 0.034 0.000 0.887 24 N HN 0.551 nan 8.380 nan 0.000 0.546 25 Y N 0.632 120.911 120.300 -0.035 0.000 2.391 25 Y HA 0.563 5.113 4.550 0.001 0.000 0.341 25 Y C 0.978 176.845 175.900 -0.056 0.000 0.965 25 Y CA 0.714 58.768 58.100 -0.076 0.000 1.067 25 Y CB 1.261 39.637 38.460 -0.141 0.000 1.199 25 Y HN 0.583 nan 8.280 nan 0.000 0.450 26 G N 2.651 111.252 108.800 -0.331 0.000 2.601 26 G HA2 -0.311 3.650 3.960 0.001 0.000 0.261 26 G HA3 -0.311 3.650 3.960 0.001 0.000 0.261 26 G C 0.646 175.496 174.900 -0.084 0.000 1.289 26 G CA -0.064 44.920 45.100 -0.194 0.000 0.920 26 G HN 0.941 nan 8.290 nan 0.000 0.571 27 c N -1.170 117.407 118.600 -0.039 0.000 2.563 27 c HA 0.384 4.955 4.570 0.001 0.000 0.268 27 c C 1.952 175.870 174.090 -0.288 0.000 1.365 27 c CA 1.390 57.628 56.329 -0.153 0.000 1.754 27 c CB -1.151 41.253 42.510 -0.175 0.000 1.932 27 c HN 0.494 nan 8.230 nan 0.000 0.536 28 Y N -1.685 118.641 120.300 0.045 0.000 2.452 28 Y HA 0.243 4.794 4.550 0.001 0.000 0.262 28 Y C 1.334 177.296 175.900 0.104 0.000 1.089 28 Y CA -0.271 57.873 58.100 0.074 0.000 1.262 28 Y CB -0.051 38.458 38.460 0.081 0.000 1.236 28 Y HN 0.080 nan 8.280 nan 0.000 0.512 29 c N 2.346 121.089 118.600 0.239 0.000 2.416 29 c HA 0.697 5.268 4.570 0.001 0.000 0.355 29 c C 1.055 175.235 174.090 0.150 0.000 1.211 29 c CA 0.210 56.658 56.329 0.200 0.000 1.699 29 c CB -1.118 41.490 42.510 0.162 0.000 2.310 29 c HN 0.763 nan 8.230 nan 0.000 0.539 30 G N 2.755 111.641 108.800 0.144 0.000 2.331 30 G HA2 0.148 4.109 3.960 0.001 0.000 0.479 30 G HA3 0.148 4.109 3.960 0.001 0.000 0.479 30 G C -0.971 173.980 174.900 0.085 0.000 1.262 30 G CA -1.044 44.112 45.100 0.094 0.000 1.029 30 G HN 0.691 nan 8.290 nan 0.000 0.487 31 L N 1.875 123.134 121.223 0.060 0.000 2.601 31 L HA 0.444 4.785 4.340 0.001 0.000 0.277 31 L C 1.607 178.523 176.870 0.076 0.000 1.219 31 L CA 2.997 57.885 54.840 0.080 0.000 0.915 31 L CB -0.185 41.916 42.059 0.070 0.000 1.160 31 L HN 2.784 nan 8.230 nan 0.000 0.494 32 G N 2.958 111.827 108.800 0.115 0.000 2.601 32 G HA2 0.331 4.292 3.960 0.001 0.000 0.252 32 G HA3 0.331 4.292 3.960 0.001 0.000 0.252 32 G C 0.095 175.003 174.900 0.015 0.000 1.294 32 G CA -0.362 44.781 45.100 0.072 0.000 0.912 32 G HN 2.230 nan 8.290 nan 0.000 0.574 33 G N -2.421 106.307 108.800 -0.119 0.000 2.380 33 G HA2 0.650 4.611 3.960 0.001 0.000 0.250 33 G HA3 0.650 4.611 3.960 0.001 0.000 0.250 33 G C -0.396 174.184 174.900 -0.533 0.000 1.578 33 G CA 1.039 45.849 45.100 -0.485 0.000 0.974 33 G HN 2.814 nan 8.290 nan 0.000 0.680 34 S N 0.877 116.151 115.700 -0.710 0.000 2.752 34 S HA 1.061 5.532 4.470 0.001 0.000 0.284 34 S C 0.769 175.235 174.600 -0.222 0.000 1.189 34 S CA 0.450 58.484 58.200 -0.278 0.000 0.835 34 S CB 1.381 64.523 63.200 -0.096 0.000 1.192 34 S HN 2.990 nan 8.310 nan 0.000 0.506 35 G N 0.231 109.042 108.800 0.018 0.000 2.642 35 G HA2 -0.016 3.945 3.960 0.001 0.000 0.231 35 G HA3 -0.016 3.945 3.960 0.001 0.000 0.231 35 G C -0.348 174.672 174.900 0.200 0.000 1.338 35 G CA -0.247 44.890 45.100 0.062 0.000 0.883 35 G HN 1.515 nan 8.290 nan 0.000 0.570 36 T N 3.510 118.146 114.554 0.136 0.000 2.771 36 T HA 0.573 4.924 4.350 0.001 0.000 0.291 36 T C -2.132 172.665 174.700 0.163 0.000 0.954 36 T CA -0.430 61.749 62.100 0.131 0.000 1.045 36 T CB 1.556 70.457 68.868 0.054 0.000 0.917 36 T HN 0.527 nan 8.240 nan 0.000 0.484 37 P HA -0.008 nan 4.420 nan 0.000 0.264 37 P C 1.169 178.477 177.300 0.014 0.000 1.183 37 P CA -0.177 62.996 63.100 0.123 0.000 0.763 37 P CB 0.414 32.113 31.700 -0.003 0.000 0.807 38 V N -0.492 119.381 119.914 -0.068 0.000 2.951 38 V HA 0.048 4.169 4.120 0.001 0.000 0.255 38 V C 0.475 176.456 176.094 -0.189 0.000 1.088 38 V CA 1.489 63.641 62.300 -0.246 0.000 1.109 38 V CB -0.991 30.459 31.823 -0.622 0.000 0.724 38 V HN 0.609 nan 8.190 nan 0.000 0.471 39 D N -2.647 117.719 120.400 -0.056 0.000 2.779 39 D HA 0.180 4.821 4.640 0.001 0.000 0.331 39 D C 0.101 176.443 176.300 0.070 0.000 1.331 39 D CA -0.197 53.836 54.000 0.055 0.000 0.866 39 D CB 0.210 41.120 40.800 0.185 0.000 1.409 39 D HN -0.129 nan 8.370 nan 0.000 0.486 40 D N -0.563 119.885 120.400 0.080 0.000 2.178 40 D HA -0.062 4.578 4.640 0.001 0.000 0.202 40 D C 1.857 178.197 176.300 0.066 0.000 0.974 40 D CA 0.649 54.685 54.000 0.061 0.000 0.841 40 D CB 0.053 40.888 40.800 0.058 0.000 0.953 40 D HN 0.238 nan 8.370 nan 0.000 0.478 41 L N 1.343 122.606 121.223 0.066 0.000 2.017 41 L HA -0.158 4.183 4.340 0.001 0.000 0.208 41 L C 1.689 178.574 176.870 0.025 0.000 1.073 41 L CA 1.844 56.676 54.840 -0.013 0.000 0.745 41 L CB -0.697 41.232 42.059 -0.216 0.000 0.894 41 L HN -0.178 nan 8.230 nan 0.000 0.432 42 D N -0.627 119.855 120.400 0.137 0.000 2.149 42 D HA -0.244 4.397 4.640 0.001 0.000 0.198 42 D C 2.403 178.754 176.300 0.085 0.000 0.990 42 D CA 1.157 55.263 54.000 0.175 0.000 0.839 42 D CB -0.039 40.868 40.800 0.179 0.000 0.948 42 D HN 0.313 nan 8.370 nan 0.000 0.460 43 R N -0.521 119.997 120.500 0.030 0.000 2.096 43 R HA -0.095 4.245 4.340 0.001 0.000 0.235 43 R C 2.318 178.617 176.300 -0.002 0.000 1.127 43 R CA 1.390 57.466 56.100 -0.041 0.000 0.968 43 R CB -0.432 29.854 30.300 -0.025 0.000 0.861 43 R HN 0.245 nan 8.270 nan 0.000 0.440 44 c N -0.314 118.336 118.600 0.082 0.000 2.401 44 c HA -0.174 4.397 4.570 0.001 0.000 0.276 44 c C 2.864 177.084 174.090 0.217 0.000 1.233 44 c CA 0.596 57.023 56.329 0.163 0.000 1.753 44 c CB -1.046 41.670 42.510 0.344 0.000 2.029 44 c HN 0.678 nan 8.230 nan 0.000 0.478 45 c N -0.246 118.501 118.600 0.245 0.000 2.440 45 c HA -0.132 4.439 4.570 0.001 0.000 0.278 45 c C 2.784 176.972 174.090 0.164 0.000 1.295 45 c CA 1.100 57.596 56.329 0.277 0.000 1.738 45 c CB -1.558 41.119 42.510 0.279 0.000 1.987 45 c HN 0.698 nan 8.230 nan 0.000 0.492 46 Q N 0.737 120.491 119.800 -0.077 0.000 2.050 46 Q HA -0.201 4.140 4.340 0.001 0.000 0.202 46 Q C 2.046 177.967 176.000 -0.131 0.000 0.980 46 Q CA 2.222 57.799 55.803 -0.378 0.000 0.840 46 Q CB -0.225 27.977 28.738 -0.894 0.000 0.898 46 Q HN 0.616 nan 8.270 nan 0.000 0.424 47 T N 0.438 114.950 114.554 -0.071 0.000 2.684 47 T HA -0.216 4.134 4.350 0.001 0.000 0.267 47 T C 1.587 176.285 174.700 -0.003 0.000 1.036 47 T CA 1.468 63.550 62.100 -0.031 0.000 1.148 47 T CB -0.513 68.343 68.868 -0.020 0.000 0.863 47 T HN 0.471 nan 8.240 nan 0.000 0.436 48 H N 1.125 120.145 119.070 -0.083 0.000 2.353 48 H HA -0.110 4.447 4.556 0.001 0.000 0.300 48 H C 1.730 176.944 175.328 -0.189 0.000 1.090 48 H CA 1.680 57.621 56.048 -0.178 0.000 1.327 48 H CB -0.101 29.545 29.762 -0.194 0.000 1.383 48 H HN 0.247 nan 8.280 nan 0.000 0.508 49 D N 0.341 120.711 120.400 -0.050 0.000 2.123 49 D HA -0.172 4.469 4.640 0.001 0.000 0.196 49 D C 2.125 178.442 176.300 0.028 0.000 0.992 49 D CA 0.724 54.727 54.000 0.005 0.000 0.833 49 D CB -0.557 40.352 40.800 0.183 0.000 0.954 49 D HN 0.416 nan 8.370 nan 0.000 0.455 50 N N 0.268 118.981 118.700 0.022 0.000 2.166 50 N HA -0.136 4.605 4.740 0.001 0.000 0.186 50 N C 1.902 177.451 175.510 0.065 0.000 1.019 50 N CA 0.618 53.693 53.050 0.042 0.000 0.856 50 N CB -0.368 38.129 38.487 0.016 0.000 0.993 50 N HN 0.182 nan 8.380 nan 0.000 0.426 51 c N 0.524 119.144 118.600 0.033 0.000 2.429 51 c HA -0.109 4.461 4.570 0.001 0.000 0.277 51 c C 2.441 176.695 174.090 0.274 0.000 1.262 51 c CA 0.411 56.811 56.329 0.118 0.000 1.733 51 c CB -1.666 40.823 42.510 -0.035 0.000 2.010 51 c HN 0.453 nan 8.230 nan 0.000 0.483 52 Y N 0.063 120.313 120.300 -0.083 0.000 2.242 52 Y HA -0.118 4.433 4.550 0.002 0.000 0.291 52 Y C 2.570 178.458 175.900 -0.019 0.000 1.137 52 Y CA 1.409 59.476 58.100 -0.054 0.000 1.181 52 Y CB -0.955 37.456 38.460 -0.083 0.000 0.989 52 Y HN 0.324 nan 8.280 nan 0.000 0.527 53 M N -0.066 119.628 119.600 0.157 0.000 2.159 53 M HA -0.213 4.268 4.480 0.001 0.000 0.263 53 M C 1.617 177.930 176.300 0.021 0.000 1.063 53 M CA 1.679 57.022 55.300 0.073 0.000 1.110 53 M CB -0.310 32.334 32.600 0.073 0.000 1.374 53 M HN 0.254 nan 8.290 nan 0.000 0.411 54 Q N 0.099 119.927 119.800 0.047 0.000 2.084 54 Q HA -0.078 4.263 4.340 0.001 0.000 0.202 54 Q C 2.147 178.002 176.000 -0.240 0.000 0.978 54 Q CA 1.888 57.662 55.803 -0.048 0.000 0.844 54 Q CB -0.731 28.048 28.738 0.068 0.000 0.898 54 Q HN 0.685 nan 8.270 nan 0.000 0.426 55 A N 0.839 123.552 122.820 -0.179 0.000 1.902 55 A HA -0.142 4.179 4.320 0.001 0.000 0.217 55 A C 2.024 179.468 177.584 -0.233 0.000 1.181 55 A CA 1.315 53.161 52.037 -0.318 0.000 0.623 55 A CB -0.367 18.587 19.000 -0.077 0.000 0.818 55 A HN 0.225 nan 8.150 nan 0.000 0.443 56 M N -0.352 119.159 119.600 -0.148 0.000 2.632 56 M HA -0.047 4.434 4.480 0.001 0.000 0.256 56 M C 1.373 177.601 176.300 -0.120 0.000 1.080 56 M CA 1.157 56.380 55.300 -0.129 0.000 1.084 56 M CB -0.876 31.666 32.600 -0.098 0.000 1.439 56 M HN 0.418 nan 8.290 nan 0.000 0.509 57 K N -0.431 119.886 120.400 -0.138 0.000 2.365 57 K HA 0.055 4.376 4.320 0.001 0.000 0.197 57 K C 0.087 176.604 176.600 -0.138 0.000 1.042 57 K CA 0.007 56.221 56.287 -0.121 0.000 0.987 57 K CB 0.238 32.671 32.500 -0.111 0.000 0.779 57 K HN 0.094 nan 8.250 nan 0.000 0.484 58 L N 2.051 123.162 121.223 -0.187 0.000 2.410 58 L HA -0.024 4.316 4.340 0.001 0.000 0.273 58 L C 0.884 177.685 176.870 -0.116 0.000 1.152 58 L CA 0.710 55.447 54.840 -0.172 0.000 0.855 58 L CB 0.749 42.669 42.059 -0.232 0.000 1.129 58 L HN 0.007 nan 8.230 nan 0.000 0.463 59 D N 0.542 120.889 120.400 -0.087 0.000 2.221 59 D HA -0.136 4.504 4.640 0.001 0.000 0.204 59 D C 1.874 178.139 176.300 -0.059 0.000 0.982 59 D CA 1.186 55.147 54.000 -0.064 0.000 0.857 59 D CB 0.373 41.143 40.800 -0.050 0.000 0.934 59 D HN 0.616 nan 8.370 nan 0.000 0.475 60 S N -0.694 114.968 115.700 -0.064 0.000 2.370 60 S HA -0.183 4.287 4.470 0.001 0.000 0.226 60 S C 2.182 176.750 174.600 -0.053 0.000 1.033 60 S CA 0.899 59.069 58.200 -0.050 0.000 1.011 60 S CB -0.374 62.797 63.200 -0.048 0.000 0.852 60 S HN 0.431 nan 8.310 nan 0.000 0.457 61 c N 1.115 119.668 118.600 -0.079 0.000 2.467 61 c HA 0.105 4.676 4.570 0.001 0.000 0.279 61 c C 1.277 175.322 174.090 -0.074 0.000 1.347 61 c CA 0.181 56.461 56.329 -0.082 0.000 1.748 61 c CB -0.887 41.550 42.510 -0.120 0.000 1.977 61 c HN 0.469 nan 8.230 nan 0.000 0.501 62 K N 0.444 120.802 120.400 -0.071 0.000 3.001 62 K HA 0.356 4.677 4.320 0.001 0.000 0.257 62 K C 0.232 176.806 176.600 -0.044 0.000 1.290 62 K CA 0.027 56.279 56.287 -0.059 0.000 1.252 62 K CB 0.360 32.824 32.500 -0.059 0.000 1.656 62 K HN 0.196 nan 8.250 nan 0.000 0.351 63 V N -0.437 119.454 119.914 -0.039 0.000 3.474 63 V HA 0.045 4.165 4.120 0.001 0.000 0.195 63 V C -0.138 175.941 176.094 -0.024 0.000 1.431 63 V CA -0.239 62.044 62.300 -0.028 0.000 1.268 63 V CB 0.230 32.039 31.823 -0.023 0.000 1.195 63 V HN 0.317 nan 8.190 nan 0.000 0.542 64 L N 2.472 123.680 121.223 -0.026 0.000 2.638 64 L HA 0.025 4.366 4.340 0.001 0.000 0.273 64 L C 1.728 178.580 176.870 -0.030 0.000 1.147 64 L CA 0.680 55.507 54.840 -0.021 0.000 0.941 64 L CB 0.953 43.002 42.059 -0.017 0.000 1.251 64 L HN 0.405 nan 8.230 nan 0.000 0.479 65 V N 0.320 120.220 119.914 -0.024 0.000 2.546 65 V HA -0.233 3.888 4.120 0.001 0.000 0.254 65 V C 0.716 176.789 176.094 -0.035 0.000 1.076 65 V CA 1.236 63.520 62.300 -0.026 0.000 1.087 65 V CB -0.878 30.934 31.823 -0.018 0.000 0.674 65 V HN 0.839 nan 8.190 nan 0.000 0.470 66 D N 2.685 123.064 120.400 -0.034 0.000 2.419 66 D HA 0.141 4.782 4.640 0.001 0.000 0.236 66 D C 0.541 176.790 176.300 -0.086 0.000 1.165 66 D CA 0.498 54.474 54.000 -0.040 0.000 0.882 66 D CB 0.033 40.821 40.800 -0.020 0.000 1.201 66 D HN 0.723 nan 8.370 nan 0.000 0.443 67 N N 1.095 119.719 118.700 -0.127 0.000 2.448 67 N HA 0.178 4.919 4.740 0.001 0.000 0.274 67 N C -2.151 173.194 175.510 -0.276 0.000 1.239 67 N CA -1.607 51.293 53.050 -0.250 0.000 0.982 67 N CB 0.792 39.048 38.487 -0.385 0.000 1.199 67 N HN -0.048 nan 8.380 nan 0.000 0.576 68 P HA -0.036 nan 4.420 nan 0.000 0.222 68 P C 0.556 177.801 177.300 -0.091 0.000 1.147 68 P CA 1.344 64.165 63.100 -0.465 0.000 0.790 68 P CB -0.193 30.741 31.700 -1.277 0.000 0.780 69 Y N -1.135 119.167 120.300 0.003 0.000 2.516 69 Y HA -0.015 4.536 4.550 0.001 0.000 0.291 69 Y C 1.890 177.859 175.900 0.114 0.000 1.131 69 Y CA 0.843 59.031 58.100 0.147 0.000 1.281 69 Y CB -0.723 37.850 38.460 0.188 0.000 1.013 69 Y HN 0.081 nan 8.280 nan 0.000 0.554 70 T N -3.980 110.672 114.554 0.164 0.000 3.040 70 T HA 0.083 4.434 4.350 0.001 0.000 0.266 70 T C 0.298 175.038 174.700 0.066 0.000 1.005 70 T CA -0.402 61.767 62.100 0.115 0.000 0.906 70 T CB -0.161 68.753 68.868 0.077 0.000 1.082 70 T HN -0.035 nan 8.240 nan 0.000 0.531 71 N N 3.341 122.073 118.700 0.054 0.000 2.401 71 N HA 0.164 4.905 4.740 0.001 0.000 0.255 71 N C -0.935 174.621 175.510 0.078 0.000 1.110 71 N CA -0.080 53.000 53.050 0.050 0.000 0.949 71 N CB 0.359 38.863 38.487 0.028 0.000 1.110 71 N HN 0.333 nan 8.380 nan 0.000 0.490 72 N N 3.211 121.940 118.700 0.048 0.000 2.470 72 N HA 0.065 4.806 4.740 0.001 0.000 0.268 72 N C -0.414 175.141 175.510 0.075 0.000 1.136 72 N CA 0.175 53.230 53.050 0.009 0.000 0.961 72 N CB 0.702 39.194 38.487 0.009 0.000 1.067 72 N HN 0.495 nan 8.380 nan 0.000 0.468 73 Y N -1.133 119.266 120.300 0.166 0.000 2.686 73 Y HA 0.661 5.212 4.550 0.001 0.000 0.330 73 Y C -0.325 175.706 175.900 0.219 0.000 1.082 73 Y CA -1.379 56.813 58.100 0.153 0.000 1.158 73 Y CB 0.628 39.160 38.460 0.120 0.000 1.333 73 Y HN 0.139 nan 8.280 nan 0.000 0.519 74 S N 1.134 117.125 115.700 0.485 0.000 2.454 74 S HA 0.652 5.122 4.470 0.001 0.000 0.306 74 S C -1.642 173.243 174.600 0.475 0.000 1.100 74 S CA -0.644 57.780 58.200 0.373 0.000 1.087 74 S CB 0.595 63.917 63.200 0.204 0.000 1.019 74 S HN 0.749 nan 8.310 nan 0.000 0.480 75 Y N -0.300 120.138 120.300 0.230 0.000 2.670 75 Y HA 0.794 5.345 4.550 0.002 0.000 0.334 75 Y C -0.817 175.143 175.900 0.100 0.000 1.185 75 Y CA -1.339 56.861 58.100 0.167 0.000 1.053 75 Y CB 0.547 39.141 38.460 0.223 0.000 1.298 75 Y HN 0.562 nan 8.280 nan 0.000 0.459 76 S N 0.691 116.318 115.700 -0.122 0.000 2.566 76 S HA 0.673 5.144 4.470 0.001 0.000 0.298 76 S C -1.310 173.275 174.600 -0.025 0.000 1.083 76 S CA -0.717 57.340 58.200 -0.238 0.000 0.978 76 S CB 1.485 64.633 63.200 -0.086 0.000 1.073 76 S HN 1.231 nan 8.310 nan 0.000 0.491 77 c N 3.096 121.654 118.600 -0.069 0.000 2.303 77 c HA 0.897 5.468 4.570 0.001 0.000 0.326 77 c C -0.208 173.882 174.090 -0.001 0.000 1.285 77 c CA 0.143 56.496 56.329 0.040 0.000 1.675 77 c CB -0.063 42.484 42.510 0.062 0.000 2.289 77 c HN 1.142 nan 8.230 nan 0.000 0.512 78 S N 4.606 120.314 115.700 0.013 0.000 2.603 78 S HA 0.398 4.869 4.470 0.001 0.000 0.274 78 S C -0.335 174.269 174.600 0.007 0.000 1.168 78 S CA -0.363 57.838 58.200 0.003 0.000 0.963 78 S CB 0.602 63.801 63.200 -0.001 0.000 1.078 78 S HN 1.199 nan 8.310 nan 0.000 0.477 79 N N 2.536 121.238 118.700 0.004 0.000 2.721 79 N HA -0.255 4.486 4.740 0.001 0.000 0.249 79 N C -0.360 175.153 175.510 0.006 0.000 1.072 79 N CA 0.969 54.021 53.050 0.004 0.000 0.710 79 N CB -1.339 37.150 38.487 0.003 0.000 0.993 79 N HN 1.014 nan 8.380 nan 0.000 0.547 80 N N -0.813 117.892 118.700 0.009 0.000 2.741 80 N HA -0.201 4.540 4.740 0.001 0.000 0.250 80 N C -1.364 174.154 175.510 0.012 0.000 1.115 80 N CA 1.584 54.641 53.050 0.010 0.000 0.724 80 N CB -0.578 37.911 38.487 0.004 0.000 1.090 80 N HN 0.617 nan 8.380 nan 0.000 0.558 81 E N 0.227 120.438 120.200 0.019 0.000 2.199 81 E HA 0.486 4.836 4.350 0.001 0.000 0.269 81 E C -0.254 176.374 176.600 0.048 0.000 0.899 81 E CA -0.768 55.645 56.400 0.021 0.000 0.772 81 E CB 1.829 31.537 29.700 0.014 0.000 1.155 81 E HN 0.150 nan 8.360 nan 0.000 0.408 82 I N 1.937 122.538 120.570 0.052 0.000 2.353 82 I HA 0.222 4.393 4.170 0.001 0.000 0.293 82 I C -0.201 175.967 176.117 0.086 0.000 0.992 82 I CA -0.169 61.194 61.300 0.106 0.000 1.268 82 I CB 1.465 39.499 38.000 0.057 0.000 1.387 82 I HN 0.329 nan 8.210 nan 0.000 0.478 83 T N 4.812 119.445 114.554 0.132 0.000 2.847 83 T HA 0.286 4.637 4.350 0.001 0.000 0.291 83 T C -0.400 174.381 174.700 0.135 0.000 0.998 83 T CA -0.378 61.775 62.100 0.088 0.000 0.967 83 T CB 0.845 69.748 68.868 0.058 0.000 0.954 83 T HN 0.503 nan 8.240 nan 0.000 0.441 84 c N 2.490 121.137 118.600 0.077 0.000 2.605 84 c HA 0.589 5.160 4.570 0.001 0.000 0.404 84 c C 1.377 175.509 174.090 0.070 0.000 1.284 84 c CA -0.357 56.017 56.329 0.075 0.000 2.199 84 c CB 0.484 42.973 42.510 -0.035 0.000 2.647 84 c HN 0.892 nan 8.230 nan 0.000 0.604 85 S N 0.890 116.648 115.700 0.096 0.000 2.585 85 S HA 0.226 4.697 4.470 0.001 0.000 0.277 85 S C 1.218 175.849 174.600 0.052 0.000 1.241 85 S CA -0.173 58.072 58.200 0.074 0.000 1.041 85 S CB 0.911 64.170 63.200 0.098 0.000 0.987 85 S HN 0.954 nan 8.310 nan 0.000 0.512 86 S N 2.950 118.673 115.700 0.038 0.000 2.474 86 S HA -0.003 4.467 4.470 0.001 0.000 0.235 86 S C 1.044 175.666 174.600 0.036 0.000 0.997 86 S CA 0.525 58.742 58.200 0.030 0.000 0.949 86 S CB -0.249 62.964 63.200 0.022 0.000 0.766 86 S HN 0.763 nan 8.310 nan 0.000 0.517 87 E N 1.680 121.908 120.200 0.046 0.000 2.482 87 E HA 0.143 4.494 4.350 0.001 0.000 0.196 87 E C -0.259 176.378 176.600 0.060 0.000 1.047 87 E CA 0.018 56.447 56.400 0.048 0.000 0.869 87 E CB -0.287 29.442 29.700 0.048 0.000 0.836 87 E HN 0.548 nan 8.360 nan 0.000 0.520 88 N N 2.475 121.218 118.700 0.071 0.000 2.513 88 N HA 0.024 4.765 4.740 0.001 0.000 0.268 88 N C 0.308 175.852 175.510 0.058 0.000 1.180 88 N CA 0.093 53.192 53.050 0.082 0.000 0.948 88 N CB 0.490 39.029 38.487 0.087 0.000 1.083 88 N HN 0.011 nan 8.380 nan 0.000 0.455 89 N N 0.541 119.275 118.700 0.057 0.000 2.327 89 N HA 0.117 4.858 4.740 0.001 0.000 0.257 89 N C 1.123 176.659 175.510 0.043 0.000 1.281 89 N CA -0.310 52.765 53.050 0.042 0.000 0.942 89 N CB 0.289 38.797 38.487 0.034 0.000 1.199 89 N HN 0.544 nan 8.380 nan 0.000 0.532 90 A N 0.078 122.918 122.820 0.033 0.000 1.877 90 A HA -0.174 4.147 4.320 0.001 0.000 0.216 90 A C 2.481 180.098 177.584 0.056 0.000 1.186 90 A CA 1.736 53.797 52.037 0.040 0.000 0.620 90 A CB -1.134 17.877 19.000 0.018 0.000 0.822 90 A HN 0.779 nan 8.150 nan 0.000 0.443 91 c N -0.233 118.384 118.600 0.028 0.000 2.453 91 c HA -0.089 4.481 4.570 0.001 0.000 0.277 91 c C 2.524 176.654 174.090 0.067 0.000 1.262 91 c CA 1.582 57.925 56.329 0.023 0.000 1.718 91 c CB -1.388 41.114 42.510 -0.014 0.000 2.031 91 c HN 0.704 nan 8.230 nan 0.000 0.480 92 E N 0.691 120.935 120.200 0.073 0.000 2.085 92 E HA -0.168 4.182 4.350 0.001 0.000 0.194 92 E C 2.423 179.039 176.600 0.026 0.000 0.994 92 E CA 1.635 58.101 56.400 0.111 0.000 0.801 92 E CB -0.284 29.508 29.700 0.153 0.000 0.743 92 E HN 0.770 nan 8.360 nan 0.000 0.453 93 A N 0.543 123.381 122.820 0.029 0.000 1.898 93 A HA -0.176 4.144 4.320 0.001 0.000 0.216 93 A C 1.988 179.540 177.584 -0.054 0.000 1.181 93 A CA 1.049 53.072 52.037 -0.023 0.000 0.620 93 A CB -0.683 18.326 19.000 0.016 0.000 0.819 93 A HN 0.319 nan 8.150 nan 0.000 0.442 94 F N 0.579 120.467 119.950 -0.103 0.000 2.102 94 F HA -0.132 4.396 4.527 0.001 0.000 0.298 94 F C 1.986 177.702 175.800 -0.140 0.000 1.105 94 F CA 1.792 59.730 58.000 -0.103 0.000 1.239 94 F CB -0.202 38.751 39.000 -0.078 0.000 0.991 94 F HN 0.170 nan 8.300 nan 0.000 0.474 95 I N -0.982 119.622 120.570 0.057 0.000 2.226 95 I HA -0.345 3.826 4.170 0.001 0.000 0.245 95 I C 2.785 178.710 176.117 -0.320 0.000 1.100 95 I CA 1.177 62.440 61.300 -0.062 0.000 1.374 95 I CB -0.830 37.148 38.000 -0.036 0.000 1.057 95 I HN 0.348 nan 8.210 nan 0.000 0.413 96 c N 1.179 119.394 118.600 -0.641 0.000 2.413 96 c HA -0.216 4.355 4.570 0.001 0.000 0.276 96 c C 2.721 176.517 174.090 -0.491 0.000 1.248 96 c CA 1.956 57.693 56.329 -0.987 0.000 1.742 96 c CB -1.355 40.626 42.510 -0.882 0.000 2.017 96 c HN 0.577 nan 8.230 nan 0.000 0.481 97 N N -0.478 117.997 118.700 -0.376 0.000 2.142 97 N HA -0.109 4.631 4.740 0.001 0.000 0.186 97 N C 1.743 177.067 175.510 -0.310 0.000 1.023 97 N CA 2.241 55.096 53.050 -0.326 0.000 0.852 97 N CB -0.455 37.811 38.487 -0.368 0.000 0.998 97 N HN 0.622 nan 8.380 nan 0.000 0.424 98 c N 0.290 118.696 118.600 -0.322 0.000 2.413 98 c HA -0.092 4.479 4.570 0.001 0.000 0.276 98 c C 2.153 176.159 174.090 -0.140 0.000 1.236 98 c CA 0.738 56.943 56.329 -0.206 0.000 1.735 98 c CB -1.087 41.368 42.510 -0.091 0.000 2.031 98 c HN 0.536 nan 8.230 nan 0.000 0.474 99 D N -0.075 120.199 120.400 -0.209 0.000 2.117 99 D HA -0.102 4.539 4.640 0.001 0.000 0.198 99 D C 2.301 178.474 176.300 -0.212 0.000 0.982 99 D CA 0.915 54.693 54.000 -0.370 0.000 0.828 99 D CB -0.524 40.105 40.800 -0.286 0.000 0.967 99 D HN 0.482 nan 8.370 nan 0.000 0.464 100 R N 0.625 121.001 120.500 -0.206 0.000 2.083 100 R HA -0.139 4.202 4.340 0.001 0.000 0.237 100 R C 1.740 177.939 176.300 -0.168 0.000 1.137 100 R CA 1.352 57.352 56.100 -0.167 0.000 0.951 100 R CB -0.023 30.184 30.300 -0.155 0.000 0.851 100 R HN 0.040 nan 8.270 nan 0.000 0.434 101 N N 0.508 119.103 118.700 -0.174 0.000 2.104 101 N HA -0.164 4.577 4.740 0.001 0.000 0.190 101 N C 1.556 176.944 175.510 -0.202 0.000 1.024 101 N CA 1.768 54.723 53.050 -0.159 0.000 0.853 101 N CB -0.445 37.954 38.487 -0.146 0.000 1.008 101 N HN 0.378 nan 8.380 nan 0.000 0.424 102 A N 0.628 123.288 122.820 -0.267 0.000 1.898 102 A HA 0.105 4.426 4.320 0.001 0.000 0.216 102 A C 2.331 179.405 177.584 -0.850 0.000 1.181 102 A CA 1.783 53.514 52.037 -0.510 0.000 0.620 102 A CB -0.891 17.743 19.000 -0.610 0.000 0.819 102 A HN 0.305 nan 8.150 nan 0.000 0.442 103 A N 0.112 122.603 122.820 -0.549 0.000 1.908 103 A HA -0.125 4.196 4.320 0.001 0.000 0.218 103 A C 2.118 179.507 177.584 -0.325 0.000 1.181 103 A CA 1.634 53.362 52.037 -0.515 0.000 0.627 103 A CB -0.648 18.200 19.000 -0.253 0.000 0.818 103 A HN 0.503 nan 8.150 nan 0.000 0.445 104 I N -1.086 119.353 120.570 -0.218 0.000 2.179 104 I HA -0.303 3.868 4.170 0.001 0.000 0.242 104 I C 2.689 178.753 176.117 -0.089 0.000 1.088 104 I CA 1.243 62.470 61.300 -0.122 0.000 1.357 104 I CB -0.533 37.411 38.000 -0.093 0.000 1.051 104 I HN 0.538 nan 8.210 nan 0.000 0.409 105 c N 1.008 119.539 118.600 -0.115 0.000 2.398 105 c HA -0.241 4.330 4.570 0.001 0.000 0.276 105 c C 2.862 177.016 174.090 0.105 0.000 1.222 105 c CA 0.854 57.173 56.329 -0.017 0.000 1.746 105 c CB -1.099 41.401 42.510 -0.017 0.000 2.039 105 c HN 0.443 nan 8.230 nan 0.000 0.470 106 F N 2.038 121.892 119.950 -0.161 0.000 2.161 106 F HA -0.094 4.434 4.527 0.001 0.000 0.300 106 F C 2.869 178.616 175.800 -0.088 0.000 1.089 106 F CA 1.757 59.630 58.000 -0.212 0.000 1.282 106 F CB -1.655 36.978 39.000 -0.612 0.000 1.010 106 F HN 0.431 nan 8.300 nan 0.000 0.485 107 S N -0.554 115.202 115.700 0.094 0.000 2.515 107 S HA -0.089 4.382 4.470 0.001 0.000 0.231 107 S C 1.383 176.022 174.600 0.064 0.000 0.987 107 S CA 0.610 58.851 58.200 0.068 0.000 0.936 107 S CB -0.411 62.798 63.200 0.016 0.000 0.766 107 S HN 0.428 nan 8.310 nan 0.000 0.528 108 K N 1.060 121.497 120.400 0.063 0.000 2.387 108 K HA 0.285 4.606 4.320 0.001 0.000 0.203 108 K C -0.007 176.630 176.600 0.061 0.000 1.030 108 K CA 0.060 56.376 56.287 0.049 0.000 1.099 108 K CB 1.282 33.800 32.500 0.029 0.000 0.863 108 K HN 0.477 nan 8.250 nan 0.000 0.529 109 V N -1.117 118.847 119.914 0.084 0.000 2.960 109 V HA 0.570 4.691 4.120 0.001 0.000 0.315 109 V C -2.860 173.294 176.094 0.101 0.000 1.087 109 V CA -2.759 59.591 62.300 0.083 0.000 0.982 109 V CB 1.328 33.200 31.823 0.083 0.000 1.039 109 V HN -0.130 nan 8.190 nan 0.000 0.437 110 P HA 0.252 nan 4.420 nan 0.000 0.269 110 P C -1.585 175.806 177.300 0.152 0.000 1.215 110 P CA 0.195 63.365 63.100 0.117 0.000 0.780 110 P CB 0.074 31.832 31.700 0.096 0.000 0.898 111 Y N 2.085 122.407 120.300 0.037 0.000 2.356 111 Y HA 0.309 4.859 4.550 0.001 0.000 0.334 111 Y C -0.312 175.649 175.900 0.101 0.000 0.958 111 Y CA -0.541 57.574 58.100 0.025 0.000 1.196 111 Y CB 0.551 38.975 38.460 -0.060 0.000 1.137 111 Y HN 0.243 nan 8.280 nan 0.000 0.485 112 N N 6.913 125.652 118.700 0.066 0.000 2.469 112 N HA 0.145 4.886 4.740 0.001 0.000 0.253 112 N C 0.490 175.950 175.510 -0.084 0.000 0.970 112 N CA -0.310 52.736 53.050 -0.007 0.000 0.940 112 N CB 1.638 40.045 38.487 -0.133 0.000 1.128 112 N HN 0.738 nan 8.380 nan 0.000 0.503 113 K N 1.612 122.027 120.400 0.026 0.000 2.152 113 K HA -0.184 4.137 4.320 0.001 0.000 0.206 113 K C 0.767 177.306 176.600 -0.102 0.000 1.048 113 K CA 1.413 57.725 56.287 0.041 0.000 0.933 113 K CB 0.256 32.803 32.500 0.079 0.000 0.721 113 K HN 0.429 nan 8.250 nan 0.000 0.447 114 E N 0.182 120.258 120.200 -0.205 0.000 2.160 114 E HA -0.163 4.188 4.350 0.001 0.000 0.195 114 E C 1.491 177.962 176.600 -0.215 0.000 0.991 114 E CA 1.067 57.330 56.400 -0.227 0.000 0.810 114 E CB -0.168 29.350 29.700 -0.304 0.000 0.742 114 E HN 0.336 nan 8.360 nan 0.000 0.466 115 H N 0.014 118.878 119.070 -0.344 0.000 2.543 115 H HA 0.173 4.730 4.556 0.001 0.000 0.269 115 H C 0.289 175.132 175.328 -0.807 0.000 1.005 115 H CA 0.306 55.995 56.048 -0.599 0.000 1.146 115 H CB -0.267 29.039 29.762 -0.761 0.000 1.353 115 H HN -0.038 nan 8.280 nan 0.000 0.595 116 K N 1.146 121.307 120.400 -0.399 0.000 2.144 116 K HA 0.088 4.408 4.320 0.001 0.000 0.270 116 K C 0.443 176.962 176.600 -0.134 0.000 1.005 116 K CA -0.303 55.835 56.287 -0.247 0.000 0.932 116 K CB 0.505 32.989 32.500 -0.027 0.000 1.021 116 K HN -0.045 nan 8.250 nan 0.000 0.462 117 N N 1.522 120.174 118.700 -0.081 0.000 2.725 117 N HA -0.219 4.522 4.740 0.001 0.000 0.249 117 N C -0.876 174.595 175.510 -0.065 0.000 1.103 117 N CA 0.743 53.763 53.050 -0.051 0.000 0.707 117 N CB -1.571 36.897 38.487 -0.031 0.000 1.043 117 N HN 0.537 nan 8.380 nan 0.000 0.553 118 L N 0.614 121.779 121.223 -0.096 0.000 2.485 118 L HA 0.014 4.355 4.340 0.001 0.000 0.275 118 L C 1.087 177.920 176.870 -0.063 0.000 1.207 118 L CA 0.043 54.830 54.840 -0.089 0.000 0.855 118 L CB 0.271 42.255 42.059 -0.125 0.000 1.114 118 L HN 0.159 nan 8.230 nan 0.000 0.485 119 D N 2.610 122.979 120.400 -0.051 0.000 2.383 119 D HA -0.002 4.639 4.640 0.001 0.000 0.252 119 D C 0.421 176.693 176.300 -0.048 0.000 1.166 119 D CA -0.205 53.771 54.000 -0.041 0.000 0.879 119 D CB 0.965 41.746 40.800 -0.031 0.000 1.164 119 D HN 0.151 nan 8.370 nan 0.000 0.462 120 K N 2.818 123.190 120.400 -0.047 0.000 2.551 120 K HA 0.028 4.348 4.320 0.001 0.000 0.192 120 K C 1.056 177.627 176.600 -0.048 0.000 1.027 120 K CA 0.285 56.538 56.287 -0.057 0.000 1.059 120 K CB -0.088 32.378 32.500 -0.055 0.000 0.831 120 K HN 0.527 nan 8.250 nan 0.000 0.508 121 K N -0.072 120.306 120.400 -0.037 0.000 2.439 121 K HA -0.027 4.294 4.320 0.001 0.000 0.197 121 K C 0.586 177.168 176.600 -0.030 0.000 1.041 121 K CA 0.800 57.069 56.287 -0.029 0.000 0.970 121 K CB -0.015 32.471 32.500 -0.023 0.000 0.773 121 K HN 0.156 nan 8.250 nan 0.000 0.479 122 N N -0.372 118.305 118.700 -0.039 0.000 2.275 122 N HA 0.108 4.849 4.740 0.001 0.000 0.236 122 N C -1.017 174.464 175.510 -0.048 0.000 1.154 122 N CA -0.443 52.584 53.050 -0.038 0.000 0.866 122 N CB 0.594 39.058 38.487 -0.038 0.000 1.093 122 N HN 0.038 nan 8.380 nan 0.000 0.515 123 c N 0.000 118.566 118.600 -0.056 0.000 2.653 123 c HA 0.000 4.571 4.570 0.001 0.000 0.325 123 c CA 0.000 56.286 56.329 -0.072 0.000 1.963 123 c CB 0.000 42.438 42.510 -0.120 0.000 2.134 123 c HN 0.000 nan 8.230 nan 0.000 0.568