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 3fvi_1_B 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 0.000 177.638 177.584 0.089 0.000 1.274 1 A CA 0.000 51.984 52.037 -0.089 0.000 0.836 1 A CB 0.000 19.018 19.000 0.030 0.000 0.831 2 L N 0.462 121.860 121.223 0.292 0.000 1.990 2 L HA -0.123 4.219 4.340 0.003 0.000 0.213 2 L C 2.520 179.548 176.870 0.262 0.000 1.072 2 L CA 3.441 58.498 54.840 0.361 0.000 0.755 2 L CB -0.760 41.479 42.059 0.300 0.000 0.889 2 L HN 0.962 nan 8.230 nan 0.000 0.432 3 W N -0.354 121.034 121.300 0.147 0.000 2.392 3 W HA -0.199 4.462 4.660 0.000 0.000 0.279 3 W C 1.759 178.373 176.519 0.159 0.000 1.225 3 W CA 1.047 58.466 57.345 0.124 0.000 1.233 3 W CB -1.029 28.481 29.460 0.084 0.000 1.122 3 W HN 0.366 nan 8.180 nan 0.000 0.561 4 Q N -0.428 118.787 119.800 -0.976 0.000 2.137 4 Q HA -0.107 4.234 4.340 0.003 0.000 0.198 4 Q C 2.173 178.053 176.000 -0.199 0.000 0.960 4 Q CA 1.425 56.685 55.803 -0.905 0.000 0.847 4 Q CB -0.611 27.618 28.738 -0.847 0.000 0.915 4 Q HN 0.163 nan 8.270 nan 0.000 0.448 5 F N 1.462 121.311 119.950 -0.168 0.000 2.259 5 F HA -0.022 4.506 4.527 0.002 0.000 0.298 5 F C 2.141 177.907 175.800 -0.057 0.000 1.088 5 F CA 1.088 59.052 58.000 -0.060 0.000 1.358 5 F CB -0.106 38.959 39.000 0.108 0.000 1.040 5 F HN -0.126 nan 8.300 nan 0.000 0.505 6 R N -0.541 119.950 120.500 -0.014 0.000 2.073 6 R HA -0.160 4.182 4.340 0.003 0.000 0.234 6 R C 2.602 178.881 176.300 -0.035 0.000 1.134 6 R CA 1.606 57.672 56.100 -0.057 0.000 0.952 6 R CB -0.753 29.597 30.300 0.082 0.000 0.850 6 R HN 0.298 nan 8.270 nan 0.000 0.433 7 S N 0.061 115.762 115.700 0.003 0.000 2.383 7 S HA -0.163 4.309 4.470 0.003 0.000 0.229 7 S C 2.001 176.638 174.600 0.063 0.000 1.030 7 S CA 1.444 59.689 58.200 0.075 0.000 1.002 7 S CB -0.085 63.181 63.200 0.110 0.000 0.829 7 S HN 0.320 nan 8.310 nan 0.000 0.467 8 M N 0.418 119.959 119.600 -0.098 0.000 2.086 8 M HA -0.070 4.412 4.480 0.003 0.000 0.261 8 M C 2.070 178.298 176.300 -0.119 0.000 1.067 8 M CA 1.605 56.782 55.300 -0.206 0.000 1.116 8 M CB -0.558 31.844 32.600 -0.330 0.000 1.348 8 M HN 0.364 nan 8.290 nan 0.000 0.407 9 I N -0.114 120.352 120.570 -0.174 0.000 2.286 9 I HA -0.302 3.870 4.170 0.003 0.000 0.248 9 I C 2.320 178.419 176.117 -0.029 0.000 1.115 9 I CA 1.323 62.536 61.300 -0.145 0.000 1.392 9 I CB -0.393 37.482 38.000 -0.208 0.000 1.065 9 I HN 0.286 nan 8.210 nan 0.000 0.418 10 K N -0.221 120.176 120.400 -0.006 0.000 2.155 10 K HA -0.167 4.154 4.320 0.003 0.000 0.203 10 K C 2.297 178.911 176.600 0.024 0.000 1.052 10 K CA 1.213 57.510 56.287 0.017 0.000 0.948 10 K CB -0.272 32.252 32.500 0.039 0.000 0.728 10 K HN 0.429 nan 8.250 nan 0.000 0.448 11 c N 0.716 119.340 118.600 0.041 0.000 2.436 11 c HA -0.048 4.524 4.570 0.003 0.000 0.277 11 c C 2.822 176.928 174.090 0.026 0.000 1.241 11 c CA 1.387 57.752 56.329 0.059 0.000 1.721 11 c CB -0.736 41.846 42.510 0.120 0.000 2.043 11 c HN 0.523 nan 8.230 nan 0.000 0.472 12 A N -0.231 122.588 122.820 -0.001 0.000 1.968 12 A HA 0.207 4.528 4.320 0.003 0.000 0.217 12 A C 1.171 178.757 177.584 0.004 0.000 1.169 12 A CA 1.258 53.289 52.037 -0.010 0.000 0.638 12 A CB -0.394 18.579 19.000 -0.045 0.000 0.812 12 A HN 0.671 nan 8.150 nan 0.000 0.446 13 I N -0.465 120.113 120.570 0.013 0.000 2.750 13 I HA 0.192 4.363 4.170 0.003 0.000 0.279 13 I C -2.072 174.041 176.117 -0.005 0.000 1.206 13 I CA -1.840 59.473 61.300 0.023 0.000 1.101 13 I CB 1.384 39.430 38.000 0.077 0.000 1.431 13 I HN 0.003 nan 8.210 nan 0.000 0.551 14 P HA -0.288 nan 4.420 nan 0.000 0.218 14 P C 1.491 178.750 177.300 -0.070 0.000 1.018 14 P CA 2.075 65.158 63.100 -0.027 0.000 1.016 14 P CB 0.094 31.783 31.700 -0.020 0.000 0.748 15 G N -1.729 107.011 108.800 -0.101 0.000 3.124 15 G HA2 0.095 4.056 3.960 0.003 0.000 0.212 15 G HA3 0.095 4.056 3.960 0.003 0.000 0.212 15 G C 0.283 174.960 174.900 -0.373 0.000 1.181 15 G CA 0.364 45.351 45.100 -0.189 0.000 0.803 15 G HN 0.491 nan 8.290 nan 0.000 0.529 16 S N -0.541 115.006 115.700 -0.254 0.000 2.580 16 S HA 0.196 4.668 4.470 0.003 0.000 0.261 16 S C -0.238 174.090 174.600 -0.453 0.000 1.366 16 S CA -0.085 57.960 58.200 -0.258 0.000 0.996 16 S CB 0.599 63.797 63.200 -0.003 0.000 0.902 16 S HN 0.431 nan 8.310 nan 0.000 0.566 17 H N 0.458 119.501 119.070 -0.045 0.000 2.596 17 H HA 0.300 4.858 4.556 0.003 0.000 0.240 17 H C -2.309 172.988 175.328 -0.052 0.000 1.406 17 H CA -1.436 54.586 56.048 -0.043 0.000 1.504 17 H CB 1.079 30.796 29.762 -0.076 0.000 1.688 17 H HN 0.446 nan 8.280 nan 0.000 0.546 18 P HA -0.304 nan 4.420 nan 0.000 0.216 18 P C 1.680 179.072 177.300 0.153 0.000 1.167 18 P CA 1.057 64.291 63.100 0.224 0.000 0.933 18 P CB 0.409 32.181 31.700 0.120 0.000 0.793 19 L N -1.919 119.361 121.223 0.096 0.000 2.017 19 L HA -0.157 4.185 4.340 0.003 0.000 0.208 19 L C 2.467 179.357 176.870 0.034 0.000 1.073 19 L CA 1.980 56.862 54.840 0.070 0.000 0.745 19 L CB -1.191 40.903 42.059 0.058 0.000 0.894 19 L HN -0.077 nan 8.230 nan 0.000 0.432 20 M N -1.026 118.579 119.600 0.009 0.000 2.067 20 M HA -0.205 4.277 4.480 0.003 0.000 0.260 20 M C 1.868 178.127 176.300 -0.067 0.000 1.069 20 M CA 1.933 57.219 55.300 -0.024 0.000 1.117 20 M CB -0.588 31.986 32.600 -0.043 0.000 1.334 20 M HN 0.236 nan 8.290 nan 0.000 0.407 21 D N -0.121 120.164 120.400 -0.192 0.000 2.097 21 D HA -0.095 4.547 4.640 0.003 0.000 0.197 21 D C 1.547 177.539 176.300 -0.515 0.000 0.984 21 D CA 1.540 55.259 54.000 -0.469 0.000 0.826 21 D CB -0.174 40.053 40.800 -0.955 0.000 0.973 21 D HN 0.325 nan 8.370 nan 0.000 0.460 22 F N 0.217 120.180 119.950 0.021 0.000 2.695 22 F HA 0.171 4.699 4.527 0.002 0.000 0.303 22 F C 0.962 176.761 175.800 -0.001 0.000 1.091 22 F CA -0.518 57.432 58.000 -0.082 0.000 1.300 22 F CB -0.287 38.559 39.000 -0.257 0.000 1.071 22 F HN -0.208 nan 8.300 nan 0.000 0.578 23 N N 1.450 120.243 118.700 0.154 0.000 2.479 23 N HA 0.047 4.789 4.740 0.003 0.000 0.285 23 N C -0.097 175.491 175.510 0.131 0.000 1.075 23 N CA -0.025 53.107 53.050 0.136 0.000 0.967 23 N CB 0.390 38.931 38.487 0.090 0.000 1.137 23 N HN 0.265 nan 8.380 nan 0.000 0.472 24 N N 2.583 121.359 118.700 0.126 0.000 2.663 24 N HA -0.283 4.459 4.740 0.003 0.000 0.263 24 N C -2.058 173.529 175.510 0.129 0.000 1.109 24 N CA 0.316 53.423 53.050 0.095 0.000 0.701 24 N CB -0.831 37.690 38.487 0.056 0.000 0.879 24 N HN 0.551 nan 8.380 nan 0.000 0.550 25 Y N 1.425 121.730 120.300 0.010 0.000 2.433 25 Y HA 0.506 5.058 4.550 0.003 0.000 0.337 25 Y C 0.631 176.517 175.900 -0.024 0.000 1.026 25 Y CA 1.051 59.138 58.100 -0.022 0.000 1.037 25 Y CB 1.422 39.861 38.460 -0.034 0.000 1.245 25 Y HN 0.549 nan 8.280 nan 0.000 0.443 26 G N 2.594 111.269 108.800 -0.209 0.000 2.566 26 G HA2 -0.324 3.638 3.960 0.003 0.000 0.280 26 G HA3 -0.324 3.638 3.960 0.003 0.000 0.280 26 G C 0.686 175.575 174.900 -0.019 0.000 1.225 26 G CA 0.231 45.279 45.100 -0.087 0.000 0.966 26 G HN 0.999 nan 8.290 nan 0.000 0.560 27 c N -1.527 117.111 118.600 0.063 0.000 2.791 27 c HA 0.448 5.019 4.570 0.003 0.000 0.288 27 c C 2.060 176.033 174.090 -0.196 0.000 1.271 27 c CA 1.252 57.546 56.329 -0.058 0.000 1.726 27 c CB -0.820 41.655 42.510 -0.059 0.000 2.145 27 c HN 0.506 nan 8.230 nan 0.000 0.572 28 Y N -1.059 119.290 120.300 0.081 0.000 2.444 28 Y HA 0.223 4.775 4.550 0.002 0.000 0.252 28 Y C 1.448 177.427 175.900 0.133 0.000 1.091 28 Y CA -0.288 57.872 58.100 0.101 0.000 1.276 28 Y CB -0.131 38.386 38.460 0.096 0.000 1.170 28 Y HN 0.074 nan 8.280 nan 0.000 0.517 29 c N 2.732 121.496 118.600 0.275 0.000 2.667 29 c HA 0.562 5.134 4.570 0.003 0.000 0.385 29 c C 1.124 175.333 174.090 0.199 0.000 1.299 29 c CA 0.461 56.929 56.329 0.233 0.000 1.554 29 c CB -1.741 40.886 42.510 0.195 0.000 2.275 29 c HN 0.749 nan 8.230 nan 0.000 0.588 30 G N 2.758 111.683 108.800 0.209 0.000 2.353 30 G HA2 0.183 4.144 3.960 0.003 0.000 0.615 30 G HA3 0.183 4.144 3.960 0.003 0.000 0.615 30 G C -0.862 174.132 174.900 0.156 0.000 1.280 30 G CA -0.946 44.248 45.100 0.157 0.000 1.000 30 G HN 0.922 nan 8.290 nan 0.000 0.516 31 L N 1.606 122.892 121.223 0.105 0.000 2.700 31 L HA 0.450 4.791 4.340 0.003 0.000 0.276 31 L C 1.379 178.313 176.870 0.107 0.000 1.200 31 L CA 2.903 57.811 54.840 0.114 0.000 0.951 31 L CB -0.388 41.712 42.059 0.068 0.000 1.226 31 L HN 2.824 nan 8.230 nan 0.000 0.489 32 G N 2.689 111.572 108.800 0.138 0.000 2.568 32 G HA2 0.406 4.367 3.960 0.003 0.000 0.222 32 G HA3 0.406 4.367 3.960 0.003 0.000 0.222 32 G C -0.027 174.902 174.900 0.048 0.000 1.321 32 G CA -0.483 44.669 45.100 0.087 0.000 0.893 32 G HN 2.307 nan 8.290 nan 0.000 0.569 33 G N -2.264 106.483 108.800 -0.088 0.000 2.322 33 G HA2 0.688 4.649 3.960 0.003 0.000 0.289 33 G HA3 0.688 4.649 3.960 0.003 0.000 0.289 33 G C -0.538 174.038 174.900 -0.540 0.000 1.687 33 G CA 0.995 45.837 45.100 -0.430 0.000 0.944 33 G HN 2.819 nan 8.290 nan 0.000 0.718 34 S N 0.150 115.350 115.700 -0.834 0.000 2.567 34 S HA 1.034 5.506 4.470 0.003 0.000 0.270 34 S C 0.578 175.026 174.600 -0.254 0.000 1.152 34 S CA 0.470 58.449 58.200 -0.368 0.000 0.835 34 S CB 1.503 64.608 63.200 -0.158 0.000 1.115 34 S HN 3.036 nan 8.310 nan 0.000 0.459 35 G N 1.072 109.889 108.800 0.030 0.000 2.527 35 G HA2 0.005 3.967 3.960 0.003 0.000 0.227 35 G HA3 0.005 3.967 3.960 0.003 0.000 0.227 35 G C -0.382 174.670 174.900 0.254 0.000 1.291 35 G CA -0.211 44.953 45.100 0.107 0.000 0.904 35 G HN 1.588 nan 8.290 nan 0.000 0.577 36 T N 3.553 118.224 114.554 0.196 0.000 2.771 36 T HA 0.613 4.964 4.350 0.003 0.000 0.281 36 T C -2.387 172.437 174.700 0.206 0.000 0.982 36 T CA -0.515 61.694 62.100 0.180 0.000 0.978 36 T CB 1.801 70.727 68.868 0.096 0.000 0.930 36 T HN 0.482 nan 8.240 nan 0.000 0.447 37 P HA 0.034 nan 4.420 nan 0.000 0.265 37 P C 1.049 178.375 177.300 0.044 0.000 1.193 37 P CA -0.256 62.924 63.100 0.133 0.000 0.765 37 P CB 0.489 32.183 31.700 -0.010 0.000 0.823 38 V N -0.518 119.379 119.914 -0.028 0.000 3.541 38 V HA 0.116 4.237 4.120 0.003 0.000 0.267 38 V C 0.256 176.294 176.094 -0.093 0.000 1.213 38 V CA 1.110 63.312 62.300 -0.162 0.000 1.149 38 V CB -0.980 30.529 31.823 -0.523 0.000 0.822 38 V HN 0.594 nan 8.190 nan 0.000 0.462 39 D N -2.098 118.309 120.400 0.011 0.000 2.851 39 D HA 0.207 4.848 4.640 0.003 0.000 0.339 39 D C 0.458 176.802 176.300 0.074 0.000 1.347 39 D CA -0.288 53.766 54.000 0.090 0.000 0.888 39 D CB 0.710 41.642 40.800 0.220 0.000 1.431 39 D HN -0.136 nan 8.370 nan 0.000 0.509 40 E N -0.703 119.541 120.200 0.073 0.000 2.118 40 E HA -0.043 4.308 4.350 0.003 0.000 0.195 40 E C 1.663 178.287 176.600 0.039 0.000 0.992 40 E CA 1.053 57.482 56.400 0.048 0.000 0.804 40 E CB -0.149 29.580 29.700 0.048 0.000 0.741 40 E HN 0.386 nan 8.360 nan 0.000 0.458 41 L N 0.742 121.977 121.223 0.021 0.000 2.072 41 L HA -0.084 4.258 4.340 0.003 0.000 0.205 41 L C 1.685 178.530 176.870 -0.042 0.000 1.079 41 L CA 1.829 56.618 54.840 -0.085 0.000 0.752 41 L CB -0.553 41.320 42.059 -0.311 0.000 0.906 41 L HN -0.001 nan 8.230 nan 0.000 0.436 42 D N -0.360 120.083 120.400 0.071 0.000 2.149 42 D HA -0.205 4.436 4.640 0.003 0.000 0.198 42 D C 2.314 178.656 176.300 0.070 0.000 0.990 42 D CA 1.171 55.256 54.000 0.141 0.000 0.839 42 D CB 0.043 40.942 40.800 0.166 0.000 0.948 42 D HN 0.274 nan 8.370 nan 0.000 0.460 43 R N -0.598 119.916 120.500 0.023 0.000 2.096 43 R HA -0.096 4.245 4.340 0.003 0.000 0.235 43 R C 2.561 178.858 176.300 -0.006 0.000 1.127 43 R CA 1.178 57.258 56.100 -0.034 0.000 0.968 43 R CB -0.457 29.832 30.300 -0.019 0.000 0.861 43 R HN 0.312 nan 8.270 nan 0.000 0.440 44 C N -0.444 118.901 119.300 0.075 0.000 2.432 44 C HA -0.146 4.315 4.460 0.003 0.000 0.277 44 C C 2.917 178.033 174.990 0.210 0.000 1.249 44 C CA 0.289 59.402 59.018 0.159 0.000 1.725 44 C CB -0.827 27.134 27.740 0.368 0.000 2.028 44 C HN 0.627 nan 8.230 nan 0.000 0.477 45 c N 0.529 119.289 118.600 0.266 0.000 2.432 45 c HA -0.144 4.428 4.570 0.003 0.000 0.277 45 c C 2.662 176.865 174.090 0.188 0.000 1.249 45 c CA 1.547 58.050 56.329 0.289 0.000 1.725 45 c CB -1.557 41.121 42.510 0.280 0.000 2.028 45 c HN 0.733 nan 8.230 nan 0.000 0.477 46 E N 0.819 121.018 120.200 -0.002 0.000 2.038 46 E HA -0.247 4.105 4.350 0.003 0.000 0.195 46 E C 1.873 178.399 176.600 -0.123 0.000 1.000 46 E CA 2.083 58.301 56.400 -0.302 0.000 0.803 46 E CB -0.318 28.842 29.700 -0.900 0.000 0.750 46 E HN 0.559 nan 8.360 nan 0.000 0.448 47 T N -0.330 114.173 114.554 -0.086 0.000 2.737 47 T HA -0.218 4.133 4.350 0.003 0.000 0.269 47 T C 1.553 176.229 174.700 -0.039 0.000 1.040 47 T CA 1.726 63.791 62.100 -0.057 0.000 1.142 47 T CB -0.537 68.304 68.868 -0.045 0.000 0.861 47 T HN 0.387 nan 8.240 nan 0.000 0.456 48 H N 1.361 120.364 119.070 -0.111 0.000 2.353 48 H HA -0.069 4.489 4.556 0.003 0.000 0.300 48 H C 1.970 177.152 175.328 -0.243 0.000 1.090 48 H CA 1.725 57.643 56.048 -0.216 0.000 1.327 48 H CB -0.231 29.401 29.762 -0.216 0.000 1.383 48 H HN 0.230 nan 8.280 nan 0.000 0.508 49 D N -0.065 120.300 120.400 -0.058 0.000 2.097 49 D HA -0.162 4.480 4.640 0.003 0.000 0.195 49 D C 1.852 178.144 176.300 -0.012 0.000 0.989 49 D CA 0.980 54.962 54.000 -0.030 0.000 0.827 49 D CB -0.351 40.541 40.800 0.153 0.000 0.966 49 D HN 0.435 nan 8.370 nan 0.000 0.456 50 N N 0.492 119.187 118.700 -0.008 0.000 2.104 50 N HA -0.148 4.594 4.740 0.003 0.000 0.190 50 N C 2.039 177.562 175.510 0.021 0.000 1.024 50 N CA 0.592 53.647 53.050 0.008 0.000 0.853 50 N CB -0.833 37.646 38.487 -0.013 0.000 1.008 50 N HN 0.235 nan 8.380 nan 0.000 0.424 51 c N 0.676 119.261 118.600 -0.026 0.000 2.413 51 c HA -0.149 4.423 4.570 0.003 0.000 0.276 51 c C 2.530 176.719 174.090 0.166 0.000 1.236 51 c CA 0.420 56.761 56.329 0.021 0.000 1.735 51 c CB -1.403 41.022 42.510 -0.142 0.000 2.031 51 c HN 0.364 nan 8.230 nan 0.000 0.474 52 Y N 1.066 121.242 120.300 -0.207 0.000 2.165 52 Y HA -0.111 4.441 4.550 0.002 0.000 0.286 52 Y C 2.718 178.575 175.900 -0.071 0.000 1.155 52 Y CA 1.578 59.571 58.100 -0.180 0.000 1.164 52 Y CB -0.895 37.391 38.460 -0.290 0.000 0.978 52 Y HN 0.365 nan 8.280 nan 0.000 0.513 53 R N 0.067 120.638 120.500 0.117 0.000 2.094 53 R HA -0.199 4.143 4.340 0.003 0.000 0.239 53 R C 1.838 178.148 176.300 0.016 0.000 1.137 53 R CA 1.772 57.907 56.100 0.057 0.000 0.943 53 R CB -0.414 29.917 30.300 0.053 0.000 0.850 53 R HN 0.317 nan 8.270 nan 0.000 0.433 54 D N 0.296 120.721 120.400 0.042 0.000 2.137 54 D HA -0.216 4.426 4.640 0.003 0.000 0.189 54 D C 1.829 178.035 176.300 -0.157 0.000 0.998 54 D CA 1.768 55.758 54.000 -0.016 0.000 0.839 54 D CB -0.646 40.226 40.800 0.121 0.000 0.962 54 D HN 0.263 nan 8.370 nan 0.000 0.446 55 A N 1.607 124.367 122.820 -0.099 0.000 1.909 55 A HA -0.304 4.017 4.320 0.003 0.000 0.221 55 A C 1.996 179.445 177.584 -0.225 0.000 1.223 55 A CA 2.454 54.342 52.037 -0.248 0.000 0.658 55 A CB -0.597 18.375 19.000 -0.048 0.000 0.831 55 A HN 0.114 nan 8.150 nan 0.000 0.462 56 K N -0.332 119.984 120.400 -0.140 0.000 2.281 56 K HA -0.108 4.214 4.320 0.003 0.000 0.203 56 K C 1.183 177.708 176.600 -0.125 0.000 1.046 56 K CA 1.249 57.468 56.287 -0.114 0.000 0.938 56 K CB -0.434 32.027 32.500 -0.066 0.000 0.737 56 K HN 0.548 nan 8.250 nan 0.000 0.458 57 N N 0.459 119.074 118.700 -0.142 0.000 2.392 57 N HA -0.001 4.741 4.740 0.003 0.000 0.177 57 N C 0.663 176.065 175.510 -0.180 0.000 1.066 57 N CA -0.001 52.967 53.050 -0.137 0.000 0.895 57 N CB 0.285 38.707 38.487 -0.108 0.000 0.988 57 N HN 0.152 nan 8.380 nan 0.000 0.457 58 L N 1.718 122.786 121.223 -0.258 0.000 2.499 58 L HA -0.064 4.278 4.340 0.003 0.000 0.273 58 L C 1.401 178.142 176.870 -0.215 0.000 1.195 58 L CA 0.152 54.814 54.840 -0.297 0.000 0.882 58 L CB 0.673 42.439 42.059 -0.487 0.000 1.133 58 L HN 0.017 nan 8.230 nan 0.000 0.483 59 D N 1.184 121.478 120.400 -0.177 0.000 2.182 59 D HA -0.176 4.466 4.640 0.003 0.000 0.201 59 D C 1.757 177.969 176.300 -0.146 0.000 0.986 59 D CA 1.683 55.590 54.000 -0.154 0.000 0.847 59 D CB 0.463 41.192 40.800 -0.118 0.000 0.942 59 D HN 0.647 nan 8.370 nan 0.000 0.467 60 S N -1.184 114.443 115.700 -0.121 0.000 2.402 60 S HA -0.116 4.356 4.470 0.003 0.000 0.229 60 S C 1.700 176.272 174.600 -0.046 0.000 1.021 60 S CA 0.754 58.917 58.200 -0.062 0.000 0.974 60 S CB -0.105 63.064 63.200 -0.052 0.000 0.800 60 S HN 0.438 nan 8.310 nan 0.000 0.484 61 c N 2.021 120.558 118.600 -0.104 0.000 2.480 61 c HA 0.285 4.857 4.570 0.003 0.000 0.317 61 c C 2.118 176.139 174.090 -0.114 0.000 1.300 61 c CA -0.917 55.366 56.329 -0.077 0.000 1.706 61 c CB -1.555 40.887 42.510 -0.113 0.000 1.840 61 c HN 0.586 nan 8.230 nan 0.000 0.596 62 K N 1.032 121.304 120.400 -0.213 0.000 2.160 62 K HA -0.158 4.163 4.320 0.003 0.000 0.206 62 K C 0.935 177.275 176.600 -0.433 0.000 1.047 62 K CA 1.892 57.940 56.287 -0.399 0.000 0.930 62 K CB -0.159 31.955 32.500 -0.644 0.000 0.720 62 K HN 0.526 nan 8.250 nan 0.000 0.450 63 F N 0.375 120.309 119.950 -0.027 0.000 2.727 63 F HA 0.146 4.674 4.527 0.002 0.000 0.302 63 F C 0.440 176.231 175.800 -0.014 0.000 1.097 63 F CA -0.761 57.229 58.000 -0.017 0.000 1.330 63 F CB 0.249 39.242 39.000 -0.011 0.000 1.084 63 F HN -0.040 nan 8.300 nan 0.000 0.578 64 L N 2.077 123.363 121.223 0.105 0.000 2.505 64 L HA 0.096 4.438 4.340 0.003 0.000 0.279 64 L C 1.359 178.249 176.870 0.035 0.000 1.211 64 L CA -0.231 54.645 54.840 0.060 0.000 1.059 64 L CB -0.340 41.726 42.059 0.012 0.000 1.340 64 L HN 0.152 nan 8.230 nan 0.000 0.447 65 V N 0.503 120.451 119.914 0.057 0.000 2.343 65 V HA -0.062 4.059 4.120 0.003 0.000 0.247 65 V C 1.258 177.374 176.094 0.038 0.000 1.051 65 V CA 1.078 63.404 62.300 0.043 0.000 1.036 65 V CB -0.648 31.208 31.823 0.055 0.000 0.654 65 V HN 0.655 nan 8.190 nan 0.000 0.451 66 D N 1.269 121.697 120.400 0.046 0.000 2.414 66 D HA 0.152 4.793 4.640 0.003 0.000 0.251 66 D C 0.355 176.685 176.300 0.050 0.000 1.252 66 D CA -0.112 53.922 54.000 0.057 0.000 0.999 66 D CB 0.410 41.251 40.800 0.069 0.000 1.093 66 D HN 0.670 nan 8.370 nan 0.000 0.515 67 N N 0.079 118.830 118.700 0.084 0.000 2.467 67 N HA 0.090 4.832 4.740 0.003 0.000 0.262 67 N C -2.228 173.285 175.510 0.005 0.000 1.234 67 N CA -0.991 52.106 53.050 0.078 0.000 0.952 67 N CB 0.644 39.251 38.487 0.200 0.000 1.158 67 N HN 0.039 nan 8.380 nan 0.000 0.463 68 P HA -0.147 nan 4.420 nan 0.000 0.218 68 P C 0.713 177.859 177.300 -0.257 0.000 1.146 68 P CA 1.378 64.181 63.100 -0.496 0.000 0.820 68 P CB -0.144 30.671 31.700 -1.476 0.000 0.778 69 Y N -0.573 119.784 120.300 0.095 0.000 2.403 69 Y HA -0.126 4.425 4.550 0.002 0.000 0.291 69 Y C 2.234 178.206 175.900 0.119 0.000 1.143 69 Y CA 1.667 59.888 58.100 0.203 0.000 1.257 69 Y CB -1.641 36.983 38.460 0.273 0.000 0.984 69 Y HN 0.107 nan 8.280 nan 0.000 0.550 70 T N -2.821 111.864 114.554 0.217 0.000 3.107 70 T HA 0.061 4.413 4.350 0.003 0.000 0.249 70 T C 0.326 175.078 174.700 0.086 0.000 1.096 70 T CA -0.096 62.093 62.100 0.148 0.000 1.012 70 T CB -0.155 68.787 68.868 0.124 0.000 0.977 70 T HN 0.050 nan 8.240 nan 0.000 0.527 71 E N 1.794 122.023 120.200 0.048 0.000 2.167 71 E HA 0.460 4.812 4.350 0.003 0.000 0.284 71 E C -0.574 176.017 176.600 -0.016 0.000 1.016 71 E CA -0.310 56.106 56.400 0.027 0.000 0.817 71 E CB 0.960 30.665 29.700 0.009 0.000 1.080 71 E HN 0.199 nan 8.360 nan 0.000 0.397 72 S N 3.337 119.035 115.700 -0.003 0.000 2.652 72 S HA 0.614 5.086 4.470 0.003 0.000 0.270 72 S C -0.993 173.604 174.600 -0.005 0.000 1.243 72 S CA -0.342 57.808 58.200 -0.084 0.000 0.999 72 S CB 0.282 63.504 63.200 0.037 0.000 0.973 72 S HN 0.533 nan 8.310 nan 0.000 0.544 73 Y N -1.929 118.435 120.300 0.108 0.000 2.779 73 Y HA 0.687 5.238 4.550 0.002 0.000 0.340 73 Y C -0.843 175.125 175.900 0.113 0.000 1.252 73 Y CA -1.388 56.763 58.100 0.085 0.000 1.072 73 Y CB 0.666 39.156 38.460 0.049 0.000 1.343 73 Y HN 0.458 nan 8.280 nan 0.000 0.450 74 S N 1.164 117.120 115.700 0.427 0.000 2.478 74 S HA 0.758 5.230 4.470 0.003 0.000 0.312 74 S C -1.646 173.142 174.600 0.313 0.000 1.094 74 S CA -0.394 57.990 58.200 0.307 0.000 1.081 74 S CB 0.287 63.586 63.200 0.165 0.000 1.007 74 S HN 1.091 nan 8.310 nan 0.000 0.475 75 Y N 2.110 122.508 120.300 0.163 0.000 2.597 75 Y HA 0.779 5.331 4.550 0.004 0.000 0.340 75 Y C -1.001 174.933 175.900 0.057 0.000 1.097 75 Y CA -0.831 57.314 58.100 0.074 0.000 1.037 75 Y CB 1.145 39.642 38.460 0.062 0.000 1.305 75 Y HN 0.615 nan 8.280 nan 0.000 0.463 76 S N 1.863 117.289 115.700 -0.456 0.000 2.548 76 S HA 0.599 5.071 4.470 0.003 0.000 0.286 76 S C -1.535 172.906 174.600 -0.264 0.000 1.098 76 S CA -0.772 57.124 58.200 -0.506 0.000 0.930 76 S CB 1.247 64.338 63.200 -0.181 0.000 1.070 76 S HN 1.244 nan 8.310 nan 0.000 0.480 77 c N 2.616 121.095 118.600 -0.201 0.000 2.271 77 c HA 0.799 5.370 4.570 0.003 0.000 0.323 77 c C 0.088 174.191 174.090 0.022 0.000 1.245 77 c CA -0.131 56.227 56.329 0.049 0.000 1.548 77 c CB -0.267 42.322 42.510 0.131 0.000 2.214 77 c HN 0.906 nan 8.230 nan 0.000 0.477 78 S N 6.113 121.834 115.700 0.035 0.000 2.669 78 S HA 0.424 4.895 4.470 0.003 0.000 0.315 78 S C -0.158 174.456 174.600 0.023 0.000 1.106 78 S CA -0.262 57.950 58.200 0.020 0.000 1.107 78 S CB -0.201 63.006 63.200 0.011 0.000 0.990 78 S HN 0.958 nan 8.310 nan 0.000 0.471 79 N N 3.309 122.022 118.700 0.021 0.000 2.708 79 N HA -0.172 4.570 4.740 0.003 0.000 0.255 79 N C 0.507 176.029 175.510 0.020 0.000 1.046 79 N CA 1.345 54.406 53.050 0.018 0.000 0.715 79 N CB -1.912 36.582 38.487 0.012 0.000 0.895 79 N HN 1.269 nan 8.380 nan 0.000 0.545 80 T N -4.239 110.332 114.554 0.028 0.000 5.060 80 T HA -0.348 4.003 4.350 0.003 0.000 0.309 80 T C -0.129 174.587 174.700 0.027 0.000 1.248 80 T CA 2.013 64.129 62.100 0.027 0.000 2.322 80 T CB -1.214 67.662 68.868 0.014 0.000 1.982 80 T HN 0.655 nan 8.240 nan 0.000 0.955 81 E N 0.555 120.776 120.200 0.035 0.000 2.133 81 E HA 0.674 5.026 4.350 0.003 0.000 0.274 81 E C -0.001 176.639 176.600 0.066 0.000 0.930 81 E CA -0.986 55.434 56.400 0.033 0.000 0.770 81 E CB 0.678 30.392 29.700 0.023 0.000 1.104 81 E HN 0.650 nan 8.360 nan 0.000 0.403 82 I N 3.827 124.432 120.570 0.059 0.000 2.353 82 I HA 0.339 4.510 4.170 0.003 0.000 0.293 82 I C -0.194 175.980 176.117 0.094 0.000 0.992 82 I CA -0.463 60.907 61.300 0.116 0.000 1.268 82 I CB 1.760 39.763 38.000 0.004 0.000 1.387 82 I HN 0.415 nan 8.210 nan 0.000 0.478 83 T N 4.724 119.382 114.554 0.175 0.000 2.879 83 T HA 0.230 4.581 4.350 0.003 0.000 0.290 83 T C -0.643 174.136 174.700 0.132 0.000 0.993 83 T CA -0.334 61.823 62.100 0.096 0.000 0.975 83 T CB 1.102 70.003 68.868 0.055 0.000 0.981 83 T HN 0.523 nan 8.240 nan 0.000 0.439 84 c N 4.513 123.139 118.600 0.043 0.000 2.252 84 c HA 0.260 4.831 4.570 0.003 0.000 0.342 84 c C 0.969 175.075 174.090 0.027 0.000 1.110 84 c CA -1.177 55.165 56.329 0.021 0.000 1.581 84 c CB -2.099 40.351 42.510 -0.099 0.000 2.087 84 c HN 0.806 nan 8.230 nan 0.000 0.500 85 N N 1.918 120.654 118.700 0.060 0.000 2.132 85 N HA -0.078 4.663 4.740 0.003 0.000 0.280 85 N C 1.217 176.747 175.510 0.033 0.000 1.318 85 N CA 0.418 53.494 53.050 0.043 0.000 0.822 85 N CB 0.530 39.050 38.487 0.055 0.000 1.058 85 N HN 0.639 nan 8.380 nan 0.000 0.489 86 S N 1.910 117.622 115.700 0.021 0.000 2.465 86 S HA -0.214 4.258 4.470 0.003 0.000 0.241 86 S C 1.350 175.964 174.600 0.024 0.000 1.000 86 S CA 1.220 59.430 58.200 0.017 0.000 0.964 86 S CB -0.154 63.053 63.200 0.011 0.000 0.763 86 S HN 0.721 nan 8.310 nan 0.000 0.512 87 K N 1.679 122.099 120.400 0.032 0.000 2.611 87 K HA 0.100 4.421 4.320 0.003 0.000 0.193 87 K C -0.196 176.433 176.600 0.048 0.000 1.026 87 K CA 0.200 56.509 56.287 0.037 0.000 1.063 87 K CB -0.261 32.261 32.500 0.038 0.000 0.839 87 K HN 0.010 nan 8.250 nan 0.000 0.505 88 N N 2.185 120.915 118.700 0.050 0.000 2.408 88 N HA 0.088 4.830 4.740 0.003 0.000 0.257 88 N C -0.897 174.644 175.510 0.052 0.000 1.064 88 N CA -0.225 52.863 53.050 0.064 0.000 0.952 88 N CB 0.624 39.151 38.487 0.066 0.000 1.093 88 N HN 0.338 nan 8.380 nan 0.000 0.490 89 N N 0.628 119.362 118.700 0.057 0.000 2.374 89 N HA -0.041 4.701 4.740 0.003 0.000 0.241 89 N C 1.353 176.894 175.510 0.051 0.000 1.262 89 N CA -0.130 52.950 53.050 0.049 0.000 0.880 89 N CB 0.770 39.287 38.487 0.051 0.000 1.105 89 N HN 0.522 nan 8.380 nan 0.000 0.438 90 A N 1.596 124.441 122.820 0.042 0.000 1.900 90 A HA -0.353 3.969 4.320 0.003 0.000 0.225 90 A C 2.436 180.055 177.584 0.057 0.000 1.414 90 A CA 2.302 54.364 52.037 0.042 0.000 0.702 90 A CB -1.531 17.483 19.000 0.022 0.000 0.845 90 A HN 0.932 nan 8.150 nan 0.000 0.478 91 c N -0.924 117.702 118.600 0.044 0.000 2.436 91 c HA -0.112 4.460 4.570 0.003 0.000 0.277 91 c C 2.620 176.759 174.090 0.082 0.000 1.241 91 c CA 1.855 58.209 56.329 0.042 0.000 1.721 91 c CB -1.546 40.978 42.510 0.024 0.000 2.043 91 c HN 0.702 nan 8.230 nan 0.000 0.472 92 E N 0.977 121.231 120.200 0.090 0.000 2.118 92 E HA -0.085 4.266 4.350 0.003 0.000 0.195 92 E C 2.363 179.000 176.600 0.062 0.000 0.992 92 E CA 1.650 58.128 56.400 0.130 0.000 0.804 92 E CB -0.411 29.388 29.700 0.165 0.000 0.741 92 E HN 0.758 nan 8.360 nan 0.000 0.458 93 A N 0.132 122.975 122.820 0.039 0.000 1.933 93 A HA -0.160 4.162 4.320 0.003 0.000 0.218 93 A C 2.054 179.603 177.584 -0.058 0.000 1.175 93 A CA 1.137 53.159 52.037 -0.026 0.000 0.628 93 A CB -0.717 18.289 19.000 0.010 0.000 0.814 93 A HN 0.350 nan 8.150 nan 0.000 0.444 94 F N 0.411 120.291 119.950 -0.117 0.000 2.146 94 F HA -0.081 4.448 4.527 0.003 0.000 0.298 94 F C 1.955 177.648 175.800 -0.179 0.000 1.096 94 F CA 1.621 59.542 58.000 -0.131 0.000 1.275 94 F CB -0.090 38.846 39.000 -0.107 0.000 1.008 94 F HN 0.160 nan 8.300 nan 0.000 0.480 95 I N -0.936 119.627 120.570 -0.012 0.000 2.353 95 I HA -0.292 3.879 4.170 0.003 0.000 0.248 95 I C 2.701 178.617 176.117 -0.335 0.000 1.119 95 I CA 0.968 62.178 61.300 -0.150 0.000 1.417 95 I CB -0.620 37.330 38.000 -0.082 0.000 1.078 95 I HN 0.357 nan 8.210 nan 0.000 0.421 96 c N 1.303 119.559 118.600 -0.574 0.000 2.422 96 c HA -0.141 4.430 4.570 0.003 0.000 0.279 96 c C 2.588 176.310 174.090 -0.614 0.000 1.305 96 c CA 1.189 56.844 56.329 -1.125 0.000 1.757 96 c CB -1.326 40.557 42.510 -1.045 0.000 1.962 96 c HN 0.493 nan 8.230 nan 0.000 0.499 97 N N -0.257 118.170 118.700 -0.456 0.000 2.300 97 N HA -0.060 4.681 4.740 0.003 0.000 0.179 97 N C 1.755 177.037 175.510 -0.379 0.000 1.016 97 N CA 1.526 54.342 53.050 -0.390 0.000 0.876 97 N CB -0.373 37.881 38.487 -0.388 0.000 0.979 97 N HN 0.563 nan 8.380 nan 0.000 0.432 98 c N 1.386 119.735 118.600 -0.418 0.000 2.413 98 c HA -0.117 4.455 4.570 0.003 0.000 0.277 98 c C 2.271 176.239 174.090 -0.204 0.000 1.228 98 c CA 0.602 56.736 56.329 -0.324 0.000 1.731 98 c CB -0.832 41.529 42.510 -0.247 0.000 2.042 98 c HN 0.437 nan 8.230 nan 0.000 0.468 99 D N -0.093 120.167 120.400 -0.233 0.000 2.117 99 D HA -0.126 4.515 4.640 0.003 0.000 0.197 99 D C 2.239 178.413 176.300 -0.211 0.000 0.987 99 D CA 1.002 54.777 54.000 -0.374 0.000 0.829 99 D CB -0.526 40.035 40.800 -0.398 0.000 0.961 99 D HN 0.502 nan 8.370 nan 0.000 0.460 100 R N 0.669 121.014 120.500 -0.258 0.000 2.082 100 R HA -0.129 4.213 4.340 0.003 0.000 0.234 100 R C 1.855 178.035 176.300 -0.200 0.000 1.136 100 R CA 1.461 57.424 56.100 -0.229 0.000 0.935 100 R CB -0.056 30.102 30.300 -0.236 0.000 0.842 100 R HN 0.069 nan 8.270 nan 0.000 0.430 101 N N 0.546 119.124 118.700 -0.204 0.000 2.137 101 N HA -0.208 4.534 4.740 0.003 0.000 0.190 101 N C 1.603 176.976 175.510 -0.228 0.000 1.017 101 N CA 1.620 54.559 53.050 -0.185 0.000 0.859 101 N CB -0.422 37.961 38.487 -0.174 0.000 1.002 101 N HN 0.392 nan 8.380 nan 0.000 0.428 102 A N 1.025 123.682 122.820 -0.273 0.000 1.877 102 A HA 0.042 4.363 4.320 0.003 0.000 0.216 102 A C 2.421 179.460 177.584 -0.908 0.000 1.186 102 A CA 1.965 53.672 52.037 -0.549 0.000 0.620 102 A CB -0.862 17.825 19.000 -0.521 0.000 0.822 102 A HN 0.325 nan 8.150 nan 0.000 0.443 103 A N -0.112 122.400 122.820 -0.513 0.000 1.902 103 A HA -0.078 4.244 4.320 0.003 0.000 0.217 103 A C 2.126 179.541 177.584 -0.282 0.000 1.181 103 A CA 1.546 53.314 52.037 -0.448 0.000 0.623 103 A CB -0.607 18.252 19.000 -0.236 0.000 0.818 103 A HN 0.508 nan 8.150 nan 0.000 0.443 104 I N -1.221 119.221 120.570 -0.213 0.000 2.252 104 I HA -0.273 3.898 4.170 0.003 0.000 0.245 104 I C 2.624 178.686 176.117 -0.091 0.000 1.102 104 I CA 1.047 62.275 61.300 -0.121 0.000 1.385 104 I CB -0.470 37.467 38.000 -0.105 0.000 1.064 104 I HN 0.475 nan 8.210 nan 0.000 0.414 105 C N 0.671 119.892 119.300 -0.132 0.000 2.425 105 C HA -0.182 4.280 4.460 0.003 0.000 0.277 105 C C 2.806 177.853 174.990 0.096 0.000 1.280 105 C CA 0.627 59.621 59.018 -0.041 0.000 1.744 105 C CB -1.021 26.680 27.740 -0.065 0.000 1.989 105 C HN 0.412 nan 8.230 nan 0.000 0.491 106 F N 1.864 121.698 119.950 -0.193 0.000 2.186 106 F HA -0.049 4.480 4.527 0.002 0.000 0.299 106 F C 2.825 178.540 175.800 -0.142 0.000 1.090 106 F CA 1.647 59.477 58.000 -0.283 0.000 1.307 106 F CB -1.545 37.077 39.000 -0.631 0.000 1.019 106 F HN 0.353 nan 8.300 nan 0.000 0.489 107 S N -0.382 115.370 115.700 0.086 0.000 2.507 107 S HA -0.109 4.362 4.470 0.003 0.000 0.235 107 S C 1.071 175.703 174.600 0.055 0.000 0.988 107 S CA 0.633 58.870 58.200 0.062 0.000 0.944 107 S CB -0.533 62.679 63.200 0.021 0.000 0.762 107 S HN 0.405 nan 8.310 nan 0.000 0.526 108 K N 1.156 121.587 120.400 0.052 0.000 2.758 108 K HA 0.544 4.865 4.320 0.003 0.000 0.208 108 K C -0.565 176.066 176.600 0.051 0.000 1.091 108 K CA -0.062 56.250 56.287 0.041 0.000 1.059 108 K CB 1.247 33.760 32.500 0.021 0.000 0.801 108 K HN 0.346 nan 8.250 nan 0.000 0.470 109 A N 1.781 124.643 122.820 0.071 0.000 2.356 109 A HA 0.577 4.898 4.320 0.003 0.000 0.310 109 A C -2.754 174.883 177.584 0.089 0.000 1.075 109 A CA -1.630 50.448 52.037 0.068 0.000 0.746 109 A CB 0.795 19.827 19.000 0.054 0.000 1.221 109 A HN -0.023 nan 8.150 nan 0.000 0.443 110 P HA 0.177 nan 4.420 nan 0.000 0.268 110 P C -1.220 176.163 177.300 0.139 0.000 1.205 110 P CA 0.411 63.573 63.100 0.102 0.000 0.771 110 P CB 0.163 31.907 31.700 0.073 0.000 0.858 111 Y N 2.911 123.240 120.300 0.048 0.000 2.331 111 Y HA 0.315 4.867 4.550 0.003 0.000 0.338 111 Y C -0.189 175.762 175.900 0.084 0.000 0.976 111 Y CA -0.513 57.629 58.100 0.070 0.000 1.137 111 Y CB 0.701 39.177 38.460 0.026 0.000 1.172 111 Y HN 0.279 nan 8.280 nan 0.000 0.478 112 N N 7.201 125.829 118.700 -0.120 0.000 2.609 112 N HA 0.149 4.891 4.740 0.003 0.000 0.234 112 N C 0.412 175.767 175.510 -0.257 0.000 1.001 112 N CA -0.364 52.581 53.050 -0.175 0.000 0.926 112 N CB 1.519 39.767 38.487 -0.398 0.000 1.130 112 N HN 0.740 nan 8.380 nan 0.000 0.510 113 K N 1.004 121.391 120.400 -0.021 0.000 2.228 113 K HA -0.209 4.112 4.320 0.003 0.000 0.205 113 K C 1.548 178.067 176.600 -0.135 0.000 1.045 113 K CA 1.198 57.508 56.287 0.039 0.000 0.931 113 K CB 0.229 32.791 32.500 0.103 0.000 0.727 113 K HN 0.603 nan 8.250 nan 0.000 0.458 114 E N 0.333 120.392 120.200 -0.235 0.000 2.478 114 E HA -0.173 4.179 4.350 0.003 0.000 0.198 114 E C 0.673 177.114 176.600 -0.264 0.000 1.046 114 E CA 1.004 57.260 56.400 -0.240 0.000 0.870 114 E CB 0.019 29.572 29.700 -0.244 0.000 0.818 114 E HN 0.431 nan 8.360 nan 0.000 0.527 115 H N 0.863 119.650 119.070 -0.471 0.000 2.529 115 H HA 0.272 4.829 4.556 0.002 0.000 0.277 115 H C -0.161 174.599 175.328 -0.946 0.000 1.004 115 H CA -0.030 55.583 56.048 -0.726 0.000 1.167 115 H CB 0.164 29.398 29.762 -0.880 0.000 1.445 115 H HN 0.037 nan 8.280 nan 0.000 0.554 116 K N 1.133 121.221 120.400 -0.521 0.000 2.276 116 K HA 0.087 4.409 4.320 0.003 0.000 0.285 116 K C 0.209 176.711 176.600 -0.163 0.000 1.062 116 K CA -0.048 56.048 56.287 -0.317 0.000 0.918 116 K CB 0.107 32.559 32.500 -0.080 0.000 1.055 116 K HN 0.240 nan 8.250 nan 0.000 0.477 117 N N 2.853 121.484 118.700 -0.115 0.000 2.780 117 N HA -0.212 4.530 4.740 0.003 0.000 0.248 117 N C -0.815 174.655 175.510 -0.066 0.000 1.102 117 N CA 0.133 53.148 53.050 -0.058 0.000 0.697 117 N CB -0.683 37.786 38.487 -0.030 0.000 1.028 117 N HN 0.538 nan 8.380 nan 0.000 0.554 118 L N 1.144 122.298 121.223 -0.114 0.000 2.514 118 L HA 0.055 4.396 4.340 0.003 0.000 0.280 118 L C 0.538 177.413 176.870 0.008 0.000 1.223 118 L CA 0.337 55.116 54.840 -0.102 0.000 0.864 118 L CB 0.504 42.435 42.059 -0.214 0.000 1.118 118 L HN 0.100 nan 8.230 nan 0.000 0.494 119 D N 2.856 123.325 120.400 0.117 0.000 2.429 119 D HA -0.048 4.594 4.640 0.003 0.000 0.253 119 D C 1.388 177.791 176.300 0.171 0.000 1.294 119 D CA 0.644 54.731 54.000 0.145 0.000 1.063 119 D CB 0.576 41.477 40.800 0.167 0.000 1.096 119 D HN 0.777 nan 8.370 nan 0.000 0.516 120 T N 1.351 115.950 114.554 0.075 0.000 2.684 120 T HA -0.231 4.120 4.350 0.003 0.000 0.267 120 T C 1.697 176.414 174.700 0.028 0.000 1.036 120 T CA 0.939 63.067 62.100 0.047 0.000 1.148 120 T CB -0.167 68.697 68.868 -0.007 0.000 0.863 120 T HN 0.312 nan 8.240 nan 0.000 0.436 121 K N 0.669 121.073 120.400 0.005 0.000 2.281 121 K HA -0.038 4.284 4.320 0.003 0.000 0.203 121 K C 2.356 178.926 176.600 -0.049 0.000 1.046 121 K CA 0.924 57.200 56.287 -0.019 0.000 0.938 121 K CB -0.068 32.420 32.500 -0.020 0.000 0.737 121 K HN 0.321 nan 8.250 nan 0.000 0.458 122 K N -0.540 119.818 120.400 -0.071 0.000 2.354 122 K HA 0.012 4.334 4.320 0.003 0.000 0.194 122 K C 0.500 176.872 176.600 -0.381 0.000 1.038 122 K CA 0.575 56.725 56.287 -0.228 0.000 1.052 122 K CB 0.551 32.874 32.500 -0.295 0.000 0.861 122 K HN 0.095 nan 8.250 nan 0.000 0.535 123 Y N -1.172 119.107 120.300 -0.036 0.000 2.432 123 Y HA 0.189 4.741 4.550 0.003 0.000 0.252 123 Y C 0.713 176.589 175.900 -0.039 0.000 1.097 123 Y CA -0.516 57.560 58.100 -0.041 0.000 1.250 123 Y CB 0.673 39.096 38.460 -0.060 0.000 1.245 123 Y HN -0.081 nan 8.280 nan 0.000 0.522 124 c N 0.000 118.649 118.600 0.081 0.000 2.653 124 c HA 0.000 4.572 4.570 0.003 0.000 0.325 124 c CA 0.000 56.347 56.329 0.029 0.000 1.963 124 c CB 0.000 42.491 42.510 -0.031 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568