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 1y6p_1_B DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSLIK cAIPGSHPLL DFNNYGcYcG LGGSGTPVDE LDRccETHDc DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYcKGESDK c 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 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 51.950 52.037 -0.145 0.000 0.836 1 A CB 0.000 18.871 19.000 -0.215 0.000 0.831 2 L N 1.170 122.461 121.223 0.114 0.000 1.971 2 L HA -0.120 4.220 4.340 0.001 0.000 0.215 2 L C 2.503 179.392 176.870 0.031 0.000 1.072 2 L CA 3.478 58.304 54.840 -0.024 0.000 0.758 2 L CB -0.736 41.181 42.059 -0.237 0.000 0.889 2 L HN 1.017 nan 8.230 nan 0.000 0.433 3 W N -0.027 121.279 121.300 0.011 0.000 2.331 3 W HA -0.246 4.416 4.660 0.003 0.000 0.291 3 W C 1.803 178.328 176.519 0.010 0.000 1.214 3 W CA 1.234 58.584 57.345 0.008 0.000 1.228 3 W CB -1.334 28.132 29.460 0.011 0.000 1.135 3 W HN 0.419 nan 8.180 nan 0.000 0.537 4 Q N -0.090 119.135 119.800 -0.958 0.000 2.119 4 Q HA -0.173 4.168 4.340 0.001 0.000 0.201 4 Q C 2.245 178.013 176.000 -0.386 0.000 0.972 4 Q CA 1.623 56.805 55.803 -1.034 0.000 0.847 4 Q CB -0.866 27.041 28.738 -1.386 0.000 0.903 4 Q HN 0.208 nan 8.270 nan 0.000 0.433 5 F N 2.441 122.232 119.950 -0.264 0.000 2.134 5 F HA -0.167 4.361 4.527 0.003 0.000 0.299 5 F C 2.361 178.083 175.800 -0.129 0.000 1.097 5 F CA 1.457 59.397 58.000 -0.099 0.000 1.264 5 F CB -0.378 38.662 39.000 0.066 0.000 1.001 5 F HN -0.095 nan 8.300 nan 0.000 0.479 6 R N -0.027 120.395 120.500 -0.129 0.000 2.083 6 R HA -0.163 4.178 4.340 0.001 0.000 0.237 6 R C 2.326 178.553 176.300 -0.122 0.000 1.137 6 R CA 1.990 57.986 56.100 -0.174 0.000 0.951 6 R CB -0.596 29.698 30.300 -0.010 0.000 0.851 6 R HN 0.299 nan 8.270 nan 0.000 0.434 7 S N 1.163 116.823 115.700 -0.066 0.000 2.370 7 S HA -0.126 4.344 4.470 0.001 0.000 0.226 7 S C 1.933 176.477 174.600 -0.093 0.000 1.033 7 S CA 1.396 59.582 58.200 -0.023 0.000 1.011 7 S CB -0.238 62.984 63.200 0.037 0.000 0.852 7 S HN 0.315 nan 8.310 nan 0.000 0.457 8 L N 0.806 121.907 121.223 -0.202 0.000 2.083 8 L HA -0.099 4.241 4.340 0.001 0.000 0.209 8 L C 2.178 178.964 176.870 -0.139 0.000 1.083 8 L CA 1.146 55.893 54.840 -0.156 0.000 0.752 8 L CB -0.673 41.310 42.059 -0.127 0.000 0.899 8 L HN 0.314 nan 8.230 nan 0.000 0.433 9 I N -0.253 120.187 120.570 -0.216 0.000 2.315 9 I HA -0.251 3.919 4.170 0.001 0.000 0.248 9 I C 2.510 178.573 176.117 -0.089 0.000 1.117 9 I CA 1.238 62.406 61.300 -0.220 0.000 1.404 9 I CB -0.247 37.553 38.000 -0.334 0.000 1.071 9 I HN 0.203 nan 8.210 nan 0.000 0.419 10 K N 0.000 120.363 120.400 -0.062 0.000 2.097 10 K HA -0.145 4.175 4.320 0.001 0.000 0.205 10 K C 2.273 178.866 176.600 -0.012 0.000 1.050 10 K CA 1.297 57.568 56.287 -0.027 0.000 0.938 10 K CB -0.285 32.207 32.500 -0.013 0.000 0.718 10 K HN 0.373 nan 8.250 nan 0.000 0.442 11 c N 0.542 119.140 118.600 -0.004 0.000 2.432 11 c HA -0.091 4.480 4.570 0.001 0.000 0.277 11 c C 2.900 176.990 174.090 0.000 0.000 1.249 11 c CA 1.117 57.456 56.329 0.017 0.000 1.725 11 c CB -0.716 41.820 42.510 0.043 0.000 2.028 11 c HN 0.560 nan 8.230 nan 0.000 0.477 12 A N -0.536 122.271 122.820 -0.022 0.000 1.968 12 A HA 0.152 4.473 4.320 0.001 0.000 0.217 12 A C 1.015 178.597 177.584 -0.003 0.000 1.169 12 A CA 1.106 53.130 52.037 -0.023 0.000 0.638 12 A CB -0.294 18.672 19.000 -0.057 0.000 0.812 12 A HN 0.635 nan 8.150 nan 0.000 0.446 13 I N 0.337 120.909 120.570 0.002 0.000 2.668 13 I HA 0.229 4.399 4.170 0.001 0.000 0.276 13 I C -2.909 173.207 176.117 -0.000 0.000 1.139 13 I CA -2.082 59.232 61.300 0.024 0.000 1.133 13 I CB 1.656 39.708 38.000 0.087 0.000 1.327 13 I HN -0.071 nan 8.210 nan 0.000 0.520 14 P HA 0.070 nan 4.420 nan 0.000 0.264 14 P C 1.061 178.328 177.300 -0.054 0.000 1.193 14 P CA 0.916 63.999 63.100 -0.027 0.000 0.763 14 P CB 0.693 32.385 31.700 -0.015 0.000 0.810 15 G N 1.836 110.577 108.800 -0.098 0.000 2.195 15 G HA2 -0.232 3.728 3.960 0.001 0.000 0.246 15 G HA3 -0.232 3.728 3.960 0.001 0.000 0.246 15 G C 0.355 175.093 174.900 -0.271 0.000 0.984 15 G CA 0.234 45.241 45.100 -0.155 0.000 0.633 15 G HN 0.771 nan 8.290 nan 0.000 0.525 16 S N -0.448 115.132 115.700 -0.201 0.000 2.617 16 S HA 0.626 5.096 4.470 0.001 0.000 0.269 16 S C -0.183 174.223 174.600 -0.324 0.000 1.292 16 S CA -0.182 57.915 58.200 -0.172 0.000 1.010 16 S CB 1.104 64.335 63.200 0.052 0.000 0.944 16 S HN 0.432 nan 8.310 nan 0.000 0.536 17 H N 1.329 120.387 119.070 -0.020 0.000 2.418 17 H HA 0.347 4.903 4.556 0.001 0.000 0.238 17 H C -2.174 173.162 175.328 0.013 0.000 1.403 17 H CA -1.666 54.376 56.048 -0.010 0.000 1.419 17 H CB 0.590 30.328 29.762 -0.040 0.000 1.463 17 H HN 0.454 nan 8.280 nan 0.000 0.515 18 P HA -0.303 nan 4.420 nan 0.000 0.221 18 P C 1.395 178.799 177.300 0.173 0.000 1.160 18 P CA 1.507 64.755 63.100 0.247 0.000 0.933 18 P CB 0.323 32.062 31.700 0.064 0.000 0.793 19 L N -2.506 118.774 121.223 0.096 0.000 2.351 19 L HA -0.185 4.155 4.340 0.001 0.000 0.220 19 L C 2.196 179.100 176.870 0.057 0.000 1.127 19 L CA 1.148 56.029 54.840 0.069 0.000 0.786 19 L CB -0.537 41.554 42.059 0.053 0.000 0.914 19 L HN 0.077 nan 8.230 nan 0.000 0.443 20 L N -1.896 119.352 121.223 0.042 0.000 2.453 20 L HA 0.045 4.386 4.340 0.001 0.000 0.190 20 L C 2.002 178.834 176.870 -0.063 0.000 1.093 20 L CA 0.069 54.906 54.840 -0.005 0.000 0.834 20 L CB -0.469 41.573 42.059 -0.029 0.000 1.090 20 L HN 0.038 nan 8.230 nan 0.000 0.489 21 D N 0.933 121.223 120.400 -0.183 0.000 2.158 21 D HA -0.173 4.467 4.640 0.001 0.000 0.197 21 D C 1.084 176.989 176.300 -0.658 0.000 0.995 21 D CA 1.763 55.465 54.000 -0.497 0.000 0.846 21 D CB -0.081 40.168 40.800 -0.920 0.000 0.941 21 D HN 0.251 nan 8.370 nan 0.000 0.456 22 F N -0.111 119.838 119.950 -0.001 0.000 2.850 22 F HA 0.278 4.806 4.527 0.002 0.000 0.306 22 F C 0.374 176.169 175.800 -0.007 0.000 1.162 22 F CA -0.882 57.060 58.000 -0.097 0.000 1.327 22 F CB -0.176 38.692 39.000 -0.219 0.000 0.953 22 F HN -0.277 nan 8.300 nan 0.000 0.507 23 N N 0.214 118.984 118.700 0.117 0.000 2.269 23 N HA 0.316 5.056 4.740 0.001 0.000 0.304 23 N C -0.473 175.104 175.510 0.111 0.000 1.072 23 N CA -0.528 52.593 53.050 0.118 0.000 0.802 23 N CB 0.759 39.298 38.487 0.086 0.000 1.348 23 N HN 0.058 nan 8.380 nan 0.000 0.484 24 N N 0.766 119.530 118.700 0.105 0.000 2.727 24 N HA -0.254 4.486 4.740 0.001 0.000 0.251 24 N C -2.016 173.559 175.510 0.109 0.000 1.040 24 N CA 0.858 53.956 53.050 0.080 0.000 0.712 24 N CB -1.347 37.170 38.487 0.051 0.000 0.912 24 N HN 0.528 nan 8.380 nan 0.000 0.545 25 Y N -0.197 120.095 120.300 -0.014 0.000 2.421 25 Y HA 0.577 5.127 4.550 -0.000 0.000 0.339 25 Y C 0.946 176.825 175.900 -0.034 0.000 0.996 25 Y CA 0.505 58.574 58.100 -0.051 0.000 1.046 25 Y CB 1.071 39.465 38.460 -0.111 0.000 1.226 25 Y HN 0.373 nan 8.280 nan 0.000 0.445 26 G N 2.610 111.153 108.800 -0.428 0.000 2.578 26 G HA2 -0.320 3.640 3.960 0.001 0.000 0.275 26 G HA3 -0.320 3.640 3.960 0.001 0.000 0.275 26 G C 0.629 175.477 174.900 -0.086 0.000 1.271 26 G CA 0.051 45.001 45.100 -0.250 0.000 0.941 26 G HN 0.965 nan 8.290 nan 0.000 0.564 27 c N -1.339 117.251 118.600 -0.018 0.000 2.735 27 c HA 0.423 4.993 4.570 0.001 0.000 0.271 27 c C 1.838 175.751 174.090 -0.295 0.000 1.281 27 c CA 1.269 57.522 56.329 -0.128 0.000 1.719 27 c CB -0.989 41.451 42.510 -0.116 0.000 2.024 27 c HN 0.502 nan 8.230 nan 0.000 0.566 28 Y N -1.722 118.617 120.300 0.064 0.000 2.423 28 Y HA 0.256 4.808 4.550 0.003 0.000 0.257 28 Y C 1.343 177.320 175.900 0.129 0.000 1.087 28 Y CA -0.435 57.721 58.100 0.093 0.000 1.258 28 Y CB -0.266 38.251 38.460 0.096 0.000 1.237 28 Y HN 0.057 nan 8.280 nan 0.000 0.517 29 c N 2.654 121.418 118.600 0.272 0.000 2.459 29 c HA 0.638 5.208 4.570 0.001 0.000 0.358 29 c C 1.119 175.324 174.090 0.192 0.000 1.162 29 c CA 0.441 56.913 56.329 0.238 0.000 1.559 29 c CB -1.692 40.958 42.510 0.233 0.000 2.132 29 c HN 0.727 nan 8.230 nan 0.000 0.536 30 G N 2.433 111.349 108.800 0.193 0.000 2.369 30 G HA2 0.104 4.064 3.960 0.001 0.000 0.295 30 G HA3 0.104 4.064 3.960 0.001 0.000 0.295 30 G C -0.108 174.884 174.900 0.154 0.000 1.298 30 G CA -0.752 44.440 45.100 0.153 0.000 0.940 30 G HN 0.217 nan 8.290 nan 0.000 0.536 31 L N 1.119 122.418 121.223 0.126 0.000 2.201 31 L HA 0.150 4.491 4.340 0.001 0.000 0.212 31 L C 2.121 179.048 176.870 0.095 0.000 1.105 31 L CA 2.417 57.334 54.840 0.128 0.000 0.775 31 L CB -1.418 40.706 42.059 0.109 0.000 0.913 31 L HN 0.861 nan 8.230 nan 0.000 0.440 32 G N -1.279 107.553 108.800 0.054 0.000 2.616 32 G HA2 0.428 4.388 3.960 0.001 0.000 0.268 32 G HA3 0.428 4.388 3.960 0.001 0.000 0.268 32 G C -0.195 174.678 174.900 -0.045 0.000 1.213 32 G CA 0.325 45.423 45.100 -0.003 0.000 0.926 32 G HN 0.383 nan 8.290 nan 0.000 0.523 33 G N -1.192 107.512 108.800 -0.159 0.000 2.902 33 G HA2 0.496 4.457 3.960 0.001 0.000 0.293 33 G HA3 0.496 4.457 3.960 0.001 0.000 0.293 33 G C -0.879 173.775 174.900 -0.410 0.000 3.296 33 G CA 0.549 45.429 45.100 -0.366 0.000 0.614 33 G HN 0.999 nan 8.290 nan 0.000 0.354 34 S N 0.251 115.509 115.700 -0.737 0.000 2.596 34 S HA 0.952 5.423 4.470 0.001 0.000 0.270 34 S C 0.591 175.063 174.600 -0.213 0.000 1.155 34 S CA 1.033 59.069 58.200 -0.273 0.000 0.827 34 S CB 1.385 64.510 63.200 -0.125 0.000 1.130 34 S HN 2.545 nan 8.310 nan 0.000 0.467 35 G N 1.382 110.215 108.800 0.055 0.000 2.593 35 G HA2 -0.099 3.862 3.960 0.001 0.000 0.237 35 G HA3 -0.099 3.862 3.960 0.001 0.000 0.237 35 G C -0.074 174.982 174.900 0.259 0.000 1.312 35 G CA 0.032 45.196 45.100 0.107 0.000 0.896 35 G HN 1.444 nan 8.290 nan 0.000 0.574 36 T N 1.760 116.429 114.554 0.191 0.000 2.824 36 T HA 0.671 5.022 4.350 0.001 0.000 0.280 36 T C -2.391 172.424 174.700 0.192 0.000 0.995 36 T CA -0.906 61.302 62.100 0.179 0.000 1.009 36 T CB 1.374 70.294 68.868 0.086 0.000 0.955 36 T HN 0.493 nan 8.240 nan 0.000 0.452 37 P HA 0.026 nan 4.420 nan 0.000 0.265 37 P C 0.993 178.304 177.300 0.018 0.000 1.187 37 P CA -0.262 62.917 63.100 0.131 0.000 0.766 37 P CB 0.485 32.209 31.700 0.039 0.000 0.820 38 V N -1.020 118.852 119.914 -0.070 0.000 3.052 38 V HA 0.115 4.235 4.120 0.001 0.000 0.254 38 V C 0.326 176.337 176.094 -0.138 0.000 1.100 38 V CA 1.327 63.473 62.300 -0.257 0.000 1.112 38 V CB -0.851 30.548 31.823 -0.707 0.000 0.738 38 V HN 0.616 nan 8.190 nan 0.000 0.469 39 D N -1.766 118.636 120.400 0.005 0.000 2.779 39 D HA 0.109 4.750 4.640 0.001 0.000 0.331 39 D C 0.875 177.240 176.300 0.107 0.000 1.331 39 D CA 0.032 54.097 54.000 0.108 0.000 0.866 39 D CB 1.058 42.007 40.800 0.249 0.000 1.409 39 D HN 0.044 nan 8.370 nan 0.000 0.486 40 E N -0.699 119.563 120.200 0.102 0.000 2.070 40 E HA -0.232 4.118 4.350 0.001 0.000 0.197 40 E C 1.885 178.546 176.600 0.102 0.000 1.004 40 E CA 1.349 57.801 56.400 0.086 0.000 0.805 40 E CB -0.085 29.661 29.700 0.076 0.000 0.744 40 E HN 0.332 nan 8.360 nan 0.000 0.451 41 L N 1.704 122.991 121.223 0.108 0.000 2.012 41 L HA -0.197 4.144 4.340 0.001 0.000 0.210 41 L C 1.965 178.882 176.870 0.078 0.000 1.073 41 L CA 2.496 57.361 54.840 0.040 0.000 0.748 41 L CB -0.845 41.144 42.059 -0.116 0.000 0.891 41 L HN 0.192 nan 8.230 nan 0.000 0.431 42 D N -0.734 119.782 120.400 0.194 0.000 2.178 42 D HA -0.181 4.460 4.640 0.001 0.000 0.201 42 D C 2.270 178.655 176.300 0.143 0.000 0.980 42 D CA 1.095 55.226 54.000 0.218 0.000 0.842 42 D CB 0.008 40.930 40.800 0.203 0.000 0.948 42 D HN 0.344 nan 8.370 nan 0.000 0.472 43 R N -0.625 119.929 120.500 0.089 0.000 2.148 43 R HA -0.044 4.296 4.340 0.001 0.000 0.227 43 R C 2.478 178.811 176.300 0.055 0.000 1.103 43 R CA 0.864 56.978 56.100 0.023 0.000 0.983 43 R CB -0.416 29.895 30.300 0.019 0.000 0.874 43 R HN 0.310 nan 8.270 nan 0.000 0.451 44 c N -0.267 118.419 118.600 0.142 0.000 2.432 44 c HA -0.136 4.434 4.570 0.001 0.000 0.277 44 c C 2.916 177.189 174.090 0.305 0.000 1.249 44 c CA 0.306 56.781 56.329 0.243 0.000 1.725 44 c CB -0.771 42.021 42.510 0.469 0.000 2.028 44 c HN 0.610 nan 8.230 nan 0.000 0.477 45 c N 0.290 119.090 118.600 0.333 0.000 2.429 45 c HA -0.133 4.437 4.570 0.001 0.000 0.277 45 c C 2.640 176.859 174.090 0.214 0.000 1.262 45 c CA 1.354 57.890 56.329 0.345 0.000 1.733 45 c CB -1.505 41.191 42.510 0.310 0.000 2.010 45 c HN 0.700 nan 8.230 nan 0.000 0.483 46 E N 0.737 120.948 120.200 0.019 0.000 2.038 46 E HA -0.236 4.114 4.350 0.001 0.000 0.195 46 E C 1.952 178.477 176.600 -0.125 0.000 1.000 46 E CA 1.980 58.190 56.400 -0.316 0.000 0.803 46 E CB -0.191 29.059 29.700 -0.751 0.000 0.750 46 E HN 0.569 nan 8.360 nan 0.000 0.448 47 T N 0.457 114.977 114.554 -0.057 0.000 2.720 47 T HA -0.229 4.121 4.350 0.001 0.000 0.268 47 T C 1.640 176.331 174.700 -0.015 0.000 1.037 47 T CA 1.488 63.568 62.100 -0.035 0.000 1.144 47 T CB -0.542 68.315 68.868 -0.017 0.000 0.864 47 T HN 0.371 nan 8.240 nan 0.000 0.444 48 H N 1.254 120.288 119.070 -0.059 0.000 2.319 48 H HA -0.124 4.433 4.556 0.002 0.000 0.299 48 H C 1.805 177.044 175.328 -0.149 0.000 1.092 48 H CA 1.955 57.920 56.048 -0.138 0.000 1.302 48 H CB -0.175 29.502 29.762 -0.141 0.000 1.373 48 H HN 0.268 nan 8.280 nan 0.000 0.497 49 D N -0.005 120.383 120.400 -0.019 0.000 2.104 49 D HA -0.149 4.491 4.640 0.001 0.000 0.194 49 D C 2.563 178.848 176.300 -0.025 0.000 0.994 49 D CA 1.294 55.283 54.000 -0.018 0.000 0.830 49 D CB -0.795 40.091 40.800 0.144 0.000 0.959 49 D HN 0.344 nan 8.370 nan 0.000 0.452 50 c N -0.092 118.494 118.600 -0.022 0.000 2.440 50 c HA -0.098 4.472 4.570 0.001 0.000 0.278 50 c C 3.009 177.109 174.090 0.017 0.000 1.295 50 c CA -0.041 56.287 56.329 -0.003 0.000 1.738 50 c CB -0.921 41.576 42.510 -0.022 0.000 1.987 50 c HN 0.506 nan 8.230 nan 0.000 0.492 51 c N -0.244 118.344 118.600 -0.021 0.000 2.436 51 c HA -0.143 4.427 4.570 0.001 0.000 0.277 51 c C 2.561 176.752 174.090 0.168 0.000 1.241 51 c CA 1.082 57.434 56.329 0.039 0.000 1.721 51 c CB -1.463 40.983 42.510 -0.108 0.000 2.043 51 c HN 0.653 nan 8.230 nan 0.000 0.472 52 Y N 1.244 121.390 120.300 -0.255 0.000 2.207 52 Y HA -0.111 4.438 4.550 -0.001 0.000 0.287 52 Y C 2.717 178.521 175.900 -0.160 0.000 1.156 52 Y CA 1.579 59.510 58.100 -0.283 0.000 1.182 52 Y CB -0.718 37.480 38.460 -0.438 0.000 0.979 52 Y HN 0.373 nan 8.280 nan 0.000 0.521 53 R N -0.111 120.423 120.500 0.056 0.000 2.073 53 R HA -0.174 4.167 4.340 0.001 0.000 0.234 53 R C 1.765 178.068 176.300 0.006 0.000 1.134 53 R CA 1.633 57.748 56.100 0.025 0.000 0.952 53 R CB -0.455 29.867 30.300 0.036 0.000 0.850 53 R HN 0.297 nan 8.270 nan 0.000 0.433 54 D N 0.596 121.020 120.400 0.040 0.000 2.116 54 D HA -0.175 4.465 4.640 0.001 0.000 0.193 54 D C 1.805 178.013 176.300 -0.153 0.000 0.998 54 D CA 1.691 55.701 54.000 0.017 0.000 0.836 54 D CB -0.343 40.567 40.800 0.183 0.000 0.951 54 D HN 0.262 nan 8.370 nan 0.000 0.449 55 A N 0.940 123.628 122.820 -0.221 0.000 1.883 55 A HA -0.216 4.104 4.320 0.001 0.000 0.217 55 A C 2.012 179.570 177.584 -0.045 0.000 1.186 55 A CA 1.529 53.340 52.037 -0.377 0.000 0.624 55 A CB -0.429 18.392 19.000 -0.299 0.000 0.822 55 A HN 0.139 nan 8.150 nan 0.000 0.444 56 K N -0.378 120.015 120.400 -0.012 0.000 2.280 56 K HA -0.106 4.214 4.320 0.001 0.000 0.202 56 K C 1.566 178.172 176.600 0.011 0.000 1.047 56 K CA 1.348 57.676 56.287 0.068 0.000 0.942 56 K CB -0.291 32.218 32.500 0.015 0.000 0.739 56 K HN 0.639 nan 8.250 nan 0.000 0.457 57 N N 0.392 119.069 118.700 -0.037 0.000 2.207 57 N HA -0.003 4.737 4.740 0.001 0.000 0.182 57 N C 0.140 175.607 175.510 -0.071 0.000 1.020 57 N CA -0.018 53.006 53.050 -0.043 0.000 0.858 57 N CB 0.084 38.547 38.487 -0.039 0.000 0.991 57 N HN -0.010 nan 8.380 nan 0.000 0.427 58 L N 1.851 123.000 121.223 -0.123 0.000 2.525 58 L HA -0.060 4.281 4.340 0.001 0.000 0.278 58 L C 0.308 177.099 176.870 -0.132 0.000 1.218 58 L CA 0.062 54.814 54.840 -0.147 0.000 0.878 58 L CB 0.427 42.345 42.059 -0.236 0.000 1.127 58 L HN 0.219 nan 8.230 nan 0.000 0.492 59 D N -0.720 119.613 120.400 -0.111 0.000 2.323 59 D HA -0.115 4.525 4.640 0.001 0.000 0.209 59 D C 1.824 178.045 176.300 -0.132 0.000 0.973 59 D CA 0.869 54.806 54.000 -0.105 0.000 0.874 59 D CB 0.145 40.900 40.800 -0.075 0.000 0.930 59 D HN 0.613 nan 8.370 nan 0.000 0.521 60 S N -0.752 114.862 115.700 -0.143 0.000 2.603 60 S HA 0.050 4.520 4.470 0.001 0.000 0.220 60 S C 0.428 174.898 174.600 -0.216 0.000 0.967 60 S CA -0.463 57.648 58.200 -0.149 0.000 0.920 60 S CB -0.451 62.678 63.200 -0.120 0.000 0.773 60 S HN 0.177 nan 8.310 nan 0.000 0.529 61 c N 3.193 121.614 118.600 -0.298 0.000 2.346 61 c HA 0.628 5.199 4.570 0.001 0.000 0.326 61 c C -0.139 173.523 174.090 -0.713 0.000 1.224 61 c CA -1.224 54.790 56.329 -0.524 0.000 1.408 61 c CB 0.812 42.994 42.510 -0.547 0.000 2.089 61 c HN 0.342 nan 8.230 nan 0.000 0.456 62 K N 2.240 122.214 120.400 -0.711 0.000 2.123 62 K HA 0.765 5.085 4.320 0.001 0.000 0.259 62 K C -1.150 174.975 176.600 -0.792 0.000 0.960 62 K CA -0.337 55.622 56.287 -0.546 0.000 0.872 62 K CB 1.555 33.895 32.500 -0.267 0.000 1.079 62 K HN 0.503 nan 8.250 nan 0.000 0.440 63 F N 0.994 120.912 119.950 -0.053 0.000 2.573 63 F HA 0.326 4.851 4.527 -0.002 0.000 0.316 63 F C 0.115 175.907 175.800 -0.014 0.000 1.148 63 F CA -0.883 57.092 58.000 -0.042 0.000 0.940 63 F CB 1.041 39.997 39.000 -0.073 0.000 1.214 63 F HN 0.164 nan 8.300 nan 0.000 0.448 64 L N 3.867 125.202 121.223 0.185 0.000 2.540 64 L HA 0.108 4.448 4.340 0.001 0.000 0.276 64 L C 0.674 177.621 176.870 0.127 0.000 1.212 64 L CA -0.170 54.742 54.840 0.121 0.000 0.893 64 L CB 0.140 42.262 42.059 0.106 0.000 1.138 64 L HN 0.674 nan 8.230 nan 0.000 0.491 65 V N 1.483 121.455 119.914 0.096 0.000 4.112 65 V HA -0.335 3.785 4.120 0.001 0.000 0.233 65 V C 0.708 176.860 176.094 0.097 0.000 0.458 65 V CA 1.042 63.395 62.300 0.088 0.000 0.909 65 V CB -2.253 29.624 31.823 0.090 0.000 0.963 65 V HN 1.100 nan 8.190 nan 0.000 1.260 66 D N -0.493 119.978 120.400 0.119 0.000 2.860 66 D HA -0.241 4.399 4.640 0.001 0.000 0.229 66 D C 0.343 176.688 176.300 0.075 0.000 1.169 66 D CA 1.588 55.667 54.000 0.132 0.000 0.737 66 D CB -0.852 39.999 40.800 0.086 0.000 1.080 66 D HN 1.031 nan 8.370 nan 0.000 0.424 67 N N 0.209 118.949 118.700 0.068 0.000 2.558 67 N HA 0.227 4.967 4.740 0.001 0.000 0.242 67 N C -2.084 173.300 175.510 -0.209 0.000 0.979 67 N CA -2.026 51.014 53.050 -0.016 0.000 0.931 67 N CB 1.485 40.039 38.487 0.112 0.000 1.122 67 N HN -0.294 nan 8.380 nan 0.000 0.508 68 P HA -0.142 nan 4.420 nan 0.000 0.222 68 P C 0.238 177.235 177.300 -0.504 0.000 1.142 68 P CA 0.992 63.343 63.100 -1.249 0.000 0.788 68 P CB 0.012 30.581 31.700 -1.884 0.000 0.767 69 Y N -0.456 119.787 120.300 -0.095 0.000 2.574 69 Y HA -0.096 4.456 4.550 0.003 0.000 0.294 69 Y C 2.174 178.105 175.900 0.051 0.000 1.142 69 Y CA 1.340 59.479 58.100 0.065 0.000 1.314 69 Y CB -1.636 36.918 38.460 0.157 0.000 0.991 69 Y HN 0.107 nan 8.280 nan 0.000 0.555 70 T N -2.794 111.872 114.554 0.187 0.000 3.113 70 T HA -0.011 4.339 4.350 0.001 0.000 0.256 70 T C 0.559 175.358 174.700 0.165 0.000 1.131 70 T CA 0.067 62.273 62.100 0.175 0.000 1.074 70 T CB -0.183 68.784 68.868 0.164 0.000 0.944 70 T HN 0.083 nan 8.240 nan 0.000 0.516 71 E N 2.224 122.518 120.200 0.156 0.000 2.105 71 E HA 0.356 4.707 4.350 0.001 0.000 0.285 71 E C -0.859 175.805 176.600 0.108 0.000 1.055 71 E CA -0.263 56.249 56.400 0.186 0.000 0.843 71 E CB 0.458 30.330 29.700 0.286 0.000 1.067 71 E HN 0.182 nan 8.360 nan 0.000 0.398 72 S N 4.358 120.109 115.700 0.086 0.000 2.537 72 S HA 0.441 4.911 4.470 0.001 0.000 0.275 72 S C -0.862 173.765 174.600 0.045 0.000 1.272 72 S CA -0.554 57.635 58.200 -0.019 0.000 1.050 72 S CB 0.124 63.369 63.200 0.075 0.000 0.961 72 S HN 0.513 nan 8.310 nan 0.000 0.496 73 Y N -0.453 119.893 120.300 0.077 0.000 2.634 73 Y HA 0.792 5.343 4.550 0.002 0.000 0.340 73 Y C -0.206 175.768 175.900 0.124 0.000 1.058 73 Y CA -1.670 56.481 58.100 0.086 0.000 1.081 73 Y CB 0.672 39.171 38.460 0.064 0.000 1.295 73 Y HN 0.427 nan 8.280 nan 0.000 0.487 74 S N 1.641 117.584 115.700 0.405 0.000 2.442 74 S HA 0.648 5.118 4.470 0.001 0.000 0.297 74 S C -1.249 173.563 174.600 0.354 0.000 1.131 74 S CA -0.393 57.972 58.200 0.276 0.000 1.092 74 S CB -0.467 62.816 63.200 0.139 0.000 0.998 74 S HN 0.753 nan 8.310 nan 0.000 0.478 75 Y N 1.557 121.978 120.300 0.202 0.000 2.705 75 Y HA 0.848 5.398 4.550 0.000 0.000 0.332 75 Y C -0.611 175.347 175.900 0.097 0.000 1.157 75 Y CA -1.200 56.989 58.100 0.148 0.000 1.091 75 Y CB 1.106 39.701 38.460 0.225 0.000 1.301 75 Y HN 0.488 nan 8.280 nan 0.000 0.488 76 S N 0.598 116.341 115.700 0.070 0.000 2.543 76 S HA 0.790 5.260 4.470 0.001 0.000 0.273 76 S C -1.420 173.284 174.600 0.174 0.000 1.152 76 S CA -0.037 58.139 58.200 -0.040 0.000 0.910 76 S CB 0.513 63.695 63.200 -0.030 0.000 1.105 76 S HN 1.752 nan 8.310 nan 0.000 0.465 77 c N 2.059 120.755 118.600 0.160 0.000 3.303 77 c HA 0.956 5.526 4.570 0.001 0.000 0.340 77 c C -0.417 173.739 174.090 0.109 0.000 1.274 77 c CA -0.132 56.292 56.329 0.158 0.000 1.234 77 c CB 0.779 43.418 42.510 0.215 0.000 1.532 77 c HN 1.271 nan 8.230 nan 0.000 0.483 78 S N 0.269 116.013 115.700 0.073 0.000 2.740 78 S HA 0.610 5.081 4.470 0.001 0.000 0.300 78 S C 0.312 174.937 174.600 0.041 0.000 1.147 78 S CA -0.011 58.220 58.200 0.052 0.000 0.871 78 S CB 1.237 64.458 63.200 0.036 0.000 1.173 78 S HN 1.344 nan 8.310 nan 0.000 0.510 79 N N -0.420 118.297 118.700 0.029 0.000 2.609 79 N HA -0.012 4.729 4.740 0.001 0.000 0.190 79 N C 0.869 176.388 175.510 0.015 0.000 1.157 79 N CA 1.312 54.374 53.050 0.019 0.000 0.918 79 N CB -0.219 38.275 38.487 0.013 0.000 0.978 79 N HN 0.627 nan 8.380 nan 0.000 0.448 80 T N -1.901 112.663 114.554 0.017 0.000 2.969 80 T HA 0.162 4.513 4.350 0.001 0.000 0.250 80 T C -0.451 174.256 174.700 0.012 0.000 1.021 80 T CA -0.235 61.873 62.100 0.012 0.000 1.003 80 T CB 0.156 69.030 68.868 0.011 0.000 1.040 80 T HN 0.344 nan 8.240 nan 0.000 0.492 81 E N 0.193 120.404 120.200 0.019 0.000 2.372 81 E HA 0.515 4.866 4.350 0.001 0.000 0.279 81 E C -1.817 174.804 176.600 0.034 0.000 0.946 81 E CA -0.722 55.690 56.400 0.019 0.000 0.769 81 E CB 1.890 31.600 29.700 0.017 0.000 1.230 81 E HN 0.280 nan 8.360 nan 0.000 0.442 82 I N 2.520 123.108 120.570 0.029 0.000 2.447 82 I HA 0.342 4.512 4.170 0.001 0.000 0.287 82 I C -0.869 175.274 176.117 0.043 0.000 1.023 82 I CA -0.566 60.764 61.300 0.051 0.000 1.083 82 I CB 2.258 40.270 38.000 0.020 0.000 1.245 82 I HN 0.380 nan 8.210 nan 0.000 0.434 83 T N 4.363 118.964 114.554 0.079 0.000 2.848 83 T HA 0.286 4.636 4.350 0.001 0.000 0.285 83 T C -0.622 174.125 174.700 0.078 0.000 0.995 83 T CA -0.333 61.799 62.100 0.053 0.000 0.970 83 T CB 1.271 70.162 68.868 0.039 0.000 0.976 83 T HN 0.493 nan 8.240 nan 0.000 0.441 84 c N 3.985 122.597 118.600 0.019 0.000 2.225 84 c HA 0.342 4.913 4.570 0.001 0.000 0.328 84 c C 1.294 175.393 174.090 0.015 0.000 1.187 84 c CA -1.039 55.289 56.329 -0.002 0.000 1.665 84 c CB -1.476 40.967 42.510 -0.110 0.000 2.253 84 c HN 0.979 nan 8.230 nan 0.000 0.497 85 N N 1.905 120.637 118.700 0.053 0.000 2.219 85 N HA -0.097 4.644 4.740 0.001 0.000 0.263 85 N C 1.364 176.888 175.510 0.024 0.000 1.269 85 N CA 0.398 53.471 53.050 0.039 0.000 0.831 85 N CB 0.772 39.291 38.487 0.054 0.000 1.059 85 N HN 0.818 nan 8.380 nan 0.000 0.475 86 S N 2.753 118.462 115.700 0.014 0.000 2.555 86 S HA -0.052 4.419 4.470 0.001 0.000 0.230 86 S C 1.020 175.629 174.600 0.016 0.000 0.978 86 S CA 0.587 58.792 58.200 0.008 0.000 0.934 86 S CB 0.066 63.268 63.200 0.004 0.000 0.766 86 S HN 0.617 nan 8.310 nan 0.000 0.533 87 K N 1.165 121.580 120.400 0.024 0.000 2.459 87 K HA 0.161 4.482 4.320 0.001 0.000 0.193 87 K C 0.145 176.768 176.600 0.039 0.000 1.030 87 K CA -0.111 56.192 56.287 0.028 0.000 1.026 87 K CB -0.151 32.367 32.500 0.029 0.000 0.809 87 K HN 0.499 nan 8.250 nan 0.000 0.504 88 N N 2.153 120.881 118.700 0.047 0.000 2.381 88 N HA -0.056 4.685 4.740 0.001 0.000 0.241 88 N C -0.271 175.267 175.510 0.048 0.000 1.279 88 N CA -0.305 52.784 53.050 0.064 0.000 0.896 88 N CB 0.361 38.889 38.487 0.068 0.000 1.118 88 N HN 0.183 nan 8.380 nan 0.000 0.438 89 N N 0.080 118.812 118.700 0.053 0.000 2.463 89 N HA 0.298 5.038 4.740 0.001 0.000 0.270 89 N C 0.629 176.163 175.510 0.040 0.000 1.205 89 N CA -0.456 52.615 53.050 0.035 0.000 0.974 89 N CB 0.548 39.049 38.487 0.023 0.000 1.197 89 N HN 0.517 nan 8.380 nan 0.000 0.504 90 A N 0.508 123.344 122.820 0.027 0.000 1.909 90 A HA -0.308 4.012 4.320 0.001 0.000 0.221 90 A C 2.090 179.718 177.584 0.073 0.000 1.223 90 A CA 2.176 54.238 52.037 0.040 0.000 0.658 90 A CB -1.625 17.381 19.000 0.011 0.000 0.831 90 A HN 0.857 nan 8.150 nan 0.000 0.462 91 c N -1.303 117.318 118.600 0.035 0.000 2.446 91 c HA -0.032 4.538 4.570 0.001 0.000 0.277 91 c C 2.617 176.802 174.090 0.159 0.000 1.275 91 c CA 0.956 57.321 56.329 0.060 0.000 1.727 91 c CB -1.415 41.061 42.510 -0.057 0.000 2.010 91 c HN 0.704 nan 8.230 nan 0.000 0.486 92 E N 1.278 121.557 120.200 0.130 0.000 2.077 92 E HA -0.153 4.198 4.350 0.001 0.000 0.193 92 E C 2.348 178.996 176.600 0.080 0.000 0.989 92 E CA 1.387 57.886 56.400 0.164 0.000 0.800 92 E CB -0.261 29.540 29.700 0.168 0.000 0.746 92 E HN 0.665 nan 8.360 nan 0.000 0.452 93 A N 0.493 123.343 122.820 0.051 0.000 2.015 93 A HA -0.147 4.174 4.320 0.001 0.000 0.219 93 A C 1.868 179.428 177.584 -0.040 0.000 1.163 93 A CA 0.730 52.751 52.037 -0.027 0.000 0.646 93 A CB -0.509 18.489 19.000 -0.003 0.000 0.806 93 A HN 0.281 nan 8.150 nan 0.000 0.448 94 F N 0.593 120.491 119.950 -0.087 0.000 2.128 94 F HA -0.092 4.431 4.527 -0.007 0.000 0.295 94 F C 1.956 177.664 175.800 -0.153 0.000 1.100 94 F CA 1.293 59.235 58.000 -0.097 0.000 1.260 94 F CB 0.029 38.996 39.000 -0.056 0.000 1.009 94 F HN 0.122 nan 8.300 nan 0.000 0.476 95 I N -0.555 120.079 120.570 0.106 0.000 2.252 95 I HA -0.275 3.895 4.170 0.001 0.000 0.245 95 I C 2.878 178.862 176.117 -0.221 0.000 1.102 95 I CA 1.074 62.334 61.300 -0.066 0.000 1.385 95 I CB -1.976 35.996 38.000 -0.048 0.000 1.064 95 I HN 0.355 nan 8.210 nan 0.000 0.414 96 c N 1.820 120.120 118.600 -0.501 0.000 2.413 96 c HA -0.162 4.408 4.570 0.001 0.000 0.276 96 c C 2.738 176.532 174.090 -0.495 0.000 1.248 96 c CA 1.096 56.815 56.329 -1.017 0.000 1.742 96 c CB -1.161 40.689 42.510 -1.100 0.000 2.017 96 c HN 0.505 nan 8.230 nan 0.000 0.481 97 N N 0.088 118.577 118.700 -0.352 0.000 2.188 97 N HA -0.103 4.637 4.740 0.001 0.000 0.184 97 N C 1.742 177.091 175.510 -0.269 0.000 1.018 97 N CA 1.720 54.598 53.050 -0.288 0.000 0.858 97 N CB -0.639 37.669 38.487 -0.299 0.000 0.989 97 N HN 0.592 nan 8.380 nan 0.000 0.426 98 c N 1.281 119.713 118.600 -0.280 0.000 2.413 98 c HA -0.118 4.453 4.570 0.001 0.000 0.277 98 c C 2.294 176.324 174.090 -0.100 0.000 1.228 98 c CA 0.557 56.764 56.329 -0.203 0.000 1.731 98 c CB -0.837 41.597 42.510 -0.125 0.000 2.042 98 c HN 0.441 nan 8.230 nan 0.000 0.468 99 D N -0.040 120.281 120.400 -0.132 0.000 2.097 99 D HA -0.117 4.523 4.640 0.001 0.000 0.195 99 D C 2.258 178.543 176.300 -0.025 0.000 0.989 99 D CA 0.961 54.864 54.000 -0.163 0.000 0.827 99 D CB -0.582 40.193 40.800 -0.043 0.000 0.966 99 D HN 0.463 nan 8.370 nan 0.000 0.456 100 R N 0.605 121.036 120.500 -0.114 0.000 2.094 100 R HA -0.135 4.205 4.340 0.001 0.000 0.239 100 R C 1.840 178.062 176.300 -0.129 0.000 1.137 100 R CA 1.377 57.407 56.100 -0.116 0.000 0.943 100 R CB -0.042 30.174 30.300 -0.140 0.000 0.850 100 R HN 0.093 nan 8.270 nan 0.000 0.433 101 N N 0.147 118.762 118.700 -0.142 0.000 2.223 101 N HA -0.135 4.605 4.740 0.001 0.000 0.185 101 N C 1.540 176.940 175.510 -0.183 0.000 1.016 101 N CA 1.334 54.299 53.050 -0.141 0.000 0.863 101 N CB -0.161 38.244 38.487 -0.136 0.000 0.983 101 N HN 0.347 nan 8.380 nan 0.000 0.429 102 A N 1.101 123.787 122.820 -0.224 0.000 1.873 102 A HA 0.050 4.371 4.320 0.001 0.000 0.215 102 A C 2.396 179.442 177.584 -0.896 0.000 1.186 102 A CA 1.760 53.497 52.037 -0.500 0.000 0.616 102 A CB -0.806 17.934 19.000 -0.433 0.000 0.823 102 A HN 0.292 nan 8.150 nan 0.000 0.442 103 A N -0.054 122.419 122.820 -0.578 0.000 1.940 103 A HA -0.119 4.201 4.320 0.001 0.000 0.219 103 A C 2.126 179.535 177.584 -0.292 0.000 1.176 103 A CA 1.626 53.360 52.037 -0.505 0.000 0.631 103 A CB -0.628 18.213 19.000 -0.266 0.000 0.814 103 A HN 0.517 nan 8.150 nan 0.000 0.446 104 I N -1.215 119.233 120.570 -0.204 0.000 2.163 104 I HA -0.283 3.887 4.170 0.001 0.000 0.240 104 I C 2.666 178.744 176.117 -0.064 0.000 1.081 104 I CA 1.240 62.478 61.300 -0.104 0.000 1.353 104 I CB -0.519 37.431 38.000 -0.083 0.000 1.054 104 I HN 0.518 nan 8.210 nan 0.000 0.407 105 c N 0.899 119.447 118.600 -0.087 0.000 2.413 105 c HA -0.220 4.351 4.570 0.001 0.000 0.277 105 c C 2.826 177.020 174.090 0.174 0.000 1.265 105 c CA 0.798 57.140 56.329 0.022 0.000 1.752 105 c CB -1.117 41.402 42.510 0.014 0.000 1.998 105 c HN 0.423 nan 8.230 nan 0.000 0.489 106 F N 1.985 121.855 119.950 -0.133 0.000 2.163 106 F HA -0.026 4.501 4.527 0.000 0.000 0.297 106 F C 2.873 178.627 175.800 -0.076 0.000 1.094 106 F CA 1.540 59.426 58.000 -0.189 0.000 1.290 106 F CB -1.589 37.088 39.000 -0.538 0.000 1.017 106 F HN 0.389 nan 8.300 nan 0.000 0.483 107 S N -0.118 115.654 115.700 0.121 0.000 2.400 107 S HA -0.167 4.304 4.470 0.001 0.000 0.232 107 S C 1.521 176.170 174.600 0.082 0.000 1.025 107 S CA 1.080 59.330 58.200 0.084 0.000 0.993 107 S CB -0.300 62.918 63.200 0.030 0.000 0.808 107 S HN 0.208 nan 8.310 nan 0.000 0.478 108 K N 1.322 121.767 120.400 0.077 0.000 2.373 108 K HA 0.503 4.824 4.320 0.001 0.000 0.202 108 K C 0.264 176.910 176.600 0.078 0.000 1.025 108 K CA 0.356 56.682 56.287 0.065 0.000 1.115 108 K CB 0.468 32.994 32.500 0.043 0.000 0.858 108 K HN 0.464 nan 8.250 nan 0.000 0.525 109 A N 3.781 126.663 122.820 0.104 0.000 2.331 109 A HA 0.424 4.745 4.320 0.001 0.000 0.283 109 A C -2.209 175.440 177.584 0.108 0.000 1.142 109 A CA -1.298 50.799 52.037 0.099 0.000 0.812 109 A CB -0.006 19.057 19.000 0.105 0.000 1.074 109 A HN -0.055 nan 8.150 nan 0.000 0.497 110 P HA -0.008 nan 4.420 nan 0.000 0.268 110 P C -1.240 176.138 177.300 0.130 0.000 1.204 110 P CA 0.348 63.512 63.100 0.106 0.000 0.768 110 P CB 0.304 32.049 31.700 0.076 0.000 0.842 111 Y N 3.806 124.121 120.300 0.024 0.000 2.594 111 Y HA 0.174 4.724 4.550 0.001 0.000 0.342 111 Y C 0.272 176.215 175.900 0.070 0.000 1.010 111 Y CA -0.482 57.624 58.100 0.010 0.000 1.270 111 Y CB -0.077 38.351 38.460 -0.054 0.000 1.125 111 Y HN 0.248 nan 8.280 nan 0.000 0.513 112 N N 6.768 125.493 118.700 0.042 0.000 2.415 112 N HA 0.048 4.788 4.740 0.001 0.000 0.246 112 N C 0.842 176.298 175.510 -0.091 0.000 1.078 112 N CA -0.025 52.983 53.050 -0.071 0.000 0.942 112 N CB 1.246 39.538 38.487 -0.324 0.000 1.140 112 N HN 0.702 nan 8.380 nan 0.000 0.501 113 K N 1.421 121.828 120.400 0.013 0.000 2.127 113 K HA -0.209 4.111 4.320 0.001 0.000 0.208 113 K C 1.537 178.099 176.600 -0.063 0.000 1.047 113 K CA 1.257 57.570 56.287 0.043 0.000 0.927 113 K CB 0.185 32.716 32.500 0.052 0.000 0.716 113 K HN 0.607 nan 8.250 nan 0.000 0.450 114 E N 0.354 120.455 120.200 -0.165 0.000 2.409 114 E HA -0.197 4.153 4.350 0.001 0.000 0.198 114 E C 0.837 177.365 176.600 -0.120 0.000 1.024 114 E CA 1.361 57.667 56.400 -0.156 0.000 0.861 114 E CB -0.330 29.258 29.700 -0.186 0.000 0.788 114 E HN 0.622 nan 8.360 nan 0.000 0.521 115 H N -0.108 118.771 119.070 -0.318 0.000 2.575 115 H HA 0.175 4.731 4.556 0.001 0.000 0.267 115 H C 0.381 175.279 175.328 -0.717 0.000 0.966 115 H CA -0.428 55.274 56.048 -0.577 0.000 1.165 115 H CB 0.561 29.817 29.762 -0.843 0.000 1.433 115 H HN -0.098 nan 8.280 nan 0.000 0.544 116 K N 1.355 121.564 120.400 -0.320 0.000 2.298 116 K HA -0.007 4.314 4.320 0.001 0.000 0.280 116 K C -0.174 176.378 176.600 -0.080 0.000 1.032 116 K CA 0.004 56.209 56.287 -0.136 0.000 0.958 116 K CB 0.046 32.582 32.500 0.061 0.000 0.978 116 K HN 0.250 nan 8.250 nan 0.000 0.472 117 N N 1.458 120.130 118.700 -0.045 0.000 2.738 117 N HA -0.254 4.486 4.740 0.001 0.000 0.249 117 N C -0.902 174.589 175.510 -0.033 0.000 1.047 117 N CA 0.143 53.179 53.050 -0.023 0.000 0.707 117 N CB -0.979 37.506 38.487 -0.005 0.000 0.937 117 N HN 0.358 nan 8.380 nan 0.000 0.545 118 L N 0.912 122.096 121.223 -0.065 0.000 2.506 118 L HA 0.031 4.371 4.340 0.001 0.000 0.281 118 L C 0.726 177.607 176.870 0.019 0.000 1.228 118 L CA 0.489 55.310 54.840 -0.033 0.000 0.850 118 L CB 0.469 42.474 42.059 -0.090 0.000 1.110 118 L HN 0.101 nan 8.230 nan 0.000 0.496 119 D N 2.057 122.509 120.400 0.086 0.000 2.441 119 D HA -0.024 4.616 4.640 0.001 0.000 0.243 119 D C 1.220 177.530 176.300 0.017 0.000 1.257 119 D CA 0.610 54.630 54.000 0.034 0.000 1.027 119 D CB 0.548 41.356 40.800 0.014 0.000 1.084 119 D HN 0.754 nan 8.370 nan 0.000 0.514 120 T N 1.089 115.636 114.554 -0.011 0.000 2.803 120 T HA -0.192 4.158 4.350 0.001 0.000 0.269 120 T C 1.627 176.293 174.700 -0.056 0.000 1.052 120 T CA 0.695 62.778 62.100 -0.029 0.000 1.136 120 T CB 0.078 68.918 68.868 -0.047 0.000 0.864 120 T HN 0.161 nan 8.240 nan 0.000 0.467 121 K N 1.539 121.894 120.400 -0.075 0.000 2.097 121 K HA 0.032 4.352 4.320 0.001 0.000 0.205 121 K C 2.229 178.744 176.600 -0.141 0.000 1.050 121 K CA 1.279 57.512 56.287 -0.090 0.000 0.938 121 K CB -0.350 32.102 32.500 -0.081 0.000 0.718 121 K HN 0.514 nan 8.250 nan 0.000 0.442 122 K N -0.415 119.840 120.400 -0.242 0.000 2.186 122 K HA -0.047 4.274 4.320 0.001 0.000 0.202 122 K C 0.904 177.195 176.600 -0.515 0.000 1.052 122 K CA 0.807 56.827 56.287 -0.446 0.000 0.965 122 K CB 0.231 32.303 32.500 -0.714 0.000 0.746 122 K HN 0.041 nan 8.250 nan 0.000 0.457 123 Y N -1.338 118.932 120.300 -0.050 0.000 2.445 123 Y HA 0.187 4.737 4.550 0.000 0.000 0.247 123 Y C 0.842 176.707 175.900 -0.058 0.000 1.129 123 Y CA -0.549 57.517 58.100 -0.056 0.000 1.251 123 Y CB 0.564 38.977 38.460 -0.077 0.000 1.176 123 Y HN 0.043 nan 8.280 nan 0.000 0.522 124 c N 0.728 119.354 118.600 0.045 0.000 2.647 124 c HA 0.281 4.852 4.570 0.001 0.000 0.296 124 c C 0.638 174.719 174.090 -0.015 0.000 1.403 124 c CA -0.978 55.350 56.329 -0.001 0.000 1.781 124 c CB -1.590 40.879 42.510 -0.069 0.000 2.464 124 c HN 0.145 nan 8.230 nan 0.000 0.559 125 K N 1.585 121.984 120.400 -0.003 0.000 2.270 125 K HA 0.546 4.866 4.320 0.001 0.000 0.276 125 K C 0.764 177.373 176.600 0.015 0.000 1.023 125 K CA 1.023 57.306 56.287 -0.007 0.000 0.955 125 K CB 0.803 33.292 32.500 -0.017 0.000 0.975 125 K HN 0.562 nan 8.250 nan 0.000 0.471 126 G N 1.506 110.315 108.800 0.015 0.000 2.396 126 G HA2 -0.149 3.812 3.960 0.001 0.000 0.254 126 G HA3 -0.149 3.812 3.960 0.001 0.000 0.254 126 G C -1.374 173.551 174.900 0.043 0.000 1.248 126 G CA -0.580 44.538 45.100 0.029 0.000 1.033 126 G HN 0.683 nan 8.290 nan 0.000 0.502 127 E N -1.297 118.938 120.200 0.059 0.000 2.378 127 E HA 0.714 5.065 4.350 0.001 0.000 0.265 127 E C -0.059 176.607 176.600 0.110 0.000 0.932 127 E CA -0.331 56.117 56.400 0.079 0.000 0.795 127 E CB 1.818 31.553 29.700 0.057 0.000 1.296 127 E HN 0.817 nan 8.360 nan 0.000 0.438 128 S N -0.411 115.371 115.700 0.137 0.000 2.603 128 S HA 0.041 4.511 4.470 0.001 0.000 0.268 128 S C 0.280 174.910 174.600 0.051 0.000 1.317 128 S CA 0.132 58.402 58.200 0.117 0.000 1.012 128 S CB 0.516 63.786 63.200 0.118 0.000 0.926 128 S HN 0.689 nan 8.310 nan 0.000 0.539 129 D N 2.064 122.475 120.400 0.018 0.000 2.454 129 D HA 0.077 4.718 4.640 0.001 0.000 0.214 129 D C 1.320 177.615 176.300 -0.009 0.000 1.088 129 D CA 0.007 54.011 54.000 0.007 0.000 0.855 129 D CB -0.121 40.681 40.800 0.004 0.000 1.025 129 D HN 0.386 nan 8.370 nan 0.000 0.502 130 K N 0.651 121.032 120.400 -0.032 0.000 2.031 130 K HA 0.026 4.347 4.320 0.001 0.000 0.205 130 K C 0.842 177.430 176.600 -0.020 0.000 1.049 130 K CA 1.321 57.582 56.287 -0.043 0.000 0.939 130 K CB 0.102 32.546 32.500 -0.094 0.000 0.717 130 K HN 0.515 nan 8.250 nan 0.000 0.438 131 c N 0.000 118.596 118.600 -0.007 0.000 2.653 131 c HA 0.000 4.570 4.570 0.001 0.000 0.325 131 c CA 0.000 56.336 56.329 0.012 0.000 1.963 131 c CB 0.000 42.517 42.510 0.012 0.000 2.134 131 c HN 0.000 nan 8.230 nan 0.000 0.568