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_A 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 0.000 177.500 177.584 -0.140 0.000 1.274 1 A CA 0.000 51.898 52.037 -0.232 0.000 0.836 1 A CB 0.000 18.800 19.000 -0.333 0.000 0.831 2 L N 2.009 123.319 121.223 0.145 0.000 2.013 2 L HA -0.116 4.225 4.340 0.002 0.000 0.212 2 L C 2.377 179.380 176.870 0.221 0.000 1.073 2 L CA 3.417 58.442 54.840 0.308 0.000 0.753 2 L CB -0.640 41.669 42.059 0.417 0.000 0.890 2 L HN 0.988 nan 8.230 nan 0.000 0.432 3 W N -0.489 120.878 121.300 0.112 0.000 2.374 3 W HA -0.182 4.478 4.660 0.001 0.000 0.288 3 W C 1.788 178.310 176.519 0.005 0.000 1.218 3 W CA 0.920 58.296 57.345 0.052 0.000 1.245 3 W CB -1.168 28.313 29.460 0.035 0.000 1.126 3 W HN 0.361 nan 8.180 nan 0.000 0.545 4 Q N 0.079 119.293 119.800 -0.976 0.000 2.123 4 Q HA -0.170 4.171 4.340 0.002 0.000 0.199 4 Q C 2.228 177.959 176.000 -0.449 0.000 0.966 4 Q CA 1.732 56.871 55.803 -1.107 0.000 0.845 4 Q CB -0.750 27.104 28.738 -1.472 0.000 0.907 4 Q HN 0.211 nan 8.270 nan 0.000 0.439 5 F N 2.071 121.828 119.950 -0.322 0.000 2.126 5 F HA -0.171 4.357 4.527 0.001 0.000 0.299 5 F C 1.949 177.634 175.800 -0.191 0.000 1.096 5 F CA 1.535 59.426 58.000 -0.182 0.000 1.255 5 F CB -0.186 38.783 39.000 -0.050 0.000 0.997 5 F HN -0.145 nan 8.300 nan 0.000 0.479 6 R N -0.239 120.097 120.500 -0.274 0.000 2.120 6 R HA -0.109 4.232 4.340 0.002 0.000 0.234 6 R C 2.376 178.548 176.300 -0.214 0.000 1.123 6 R CA 1.437 57.345 56.100 -0.319 0.000 0.975 6 R CB -0.493 29.754 30.300 -0.089 0.000 0.866 6 R HN 0.247 nan 8.270 nan 0.000 0.446 7 S N 0.908 116.521 115.700 -0.144 0.000 2.383 7 S HA -0.028 4.444 4.470 0.002 0.000 0.227 7 S C 1.882 176.396 174.600 -0.145 0.000 1.026 7 S CA 0.809 58.966 58.200 -0.072 0.000 0.981 7 S CB -0.085 63.116 63.200 0.002 0.000 0.818 7 S HN 0.225 nan 8.310 nan 0.000 0.472 8 L N 0.976 122.040 121.223 -0.266 0.000 2.083 8 L HA -0.093 4.248 4.340 0.002 0.000 0.209 8 L C 2.209 178.949 176.870 -0.217 0.000 1.083 8 L CA 1.218 55.928 54.840 -0.217 0.000 0.752 8 L CB -0.701 41.252 42.059 -0.177 0.000 0.899 8 L HN 0.319 nan 8.230 nan 0.000 0.433 9 I N -0.339 120.027 120.570 -0.340 0.000 2.179 9 I HA -0.268 3.903 4.170 0.002 0.000 0.242 9 I C 2.757 178.779 176.117 -0.158 0.000 1.088 9 I CA 1.029 62.116 61.300 -0.355 0.000 1.357 9 I CB -0.341 37.368 38.000 -0.484 0.000 1.051 9 I HN 0.200 nan 8.210 nan 0.000 0.409 10 K N 0.668 121.003 120.400 -0.108 0.000 2.097 10 K HA -0.217 4.104 4.320 0.002 0.000 0.206 10 K C 2.277 178.869 176.600 -0.014 0.000 1.049 10 K CA 1.522 57.789 56.287 -0.034 0.000 0.933 10 K CB -0.866 31.622 32.500 -0.020 0.000 0.717 10 K HN 0.402 nan 8.250 nan 0.000 0.442 11 c N 0.399 118.988 118.600 -0.019 0.000 2.413 11 c HA -0.044 4.527 4.570 0.002 0.000 0.278 11 c C 2.727 176.811 174.090 -0.009 0.000 1.224 11 c CA 1.633 57.966 56.329 0.007 0.000 1.732 11 c CB -1.092 41.435 42.510 0.028 0.000 2.050 11 c HN 0.540 nan 8.230 nan 0.000 0.463 12 A N -0.277 122.518 122.820 -0.042 0.000 1.969 12 A HA 0.203 4.524 4.320 0.002 0.000 0.218 12 A C 1.132 178.707 177.584 -0.016 0.000 1.169 12 A CA 1.323 53.336 52.037 -0.040 0.000 0.635 12 A CB -0.418 18.533 19.000 -0.081 0.000 0.810 12 A HN 0.701 nan 8.150 nan 0.000 0.445 13 I N -0.846 119.719 120.570 -0.009 0.000 2.750 13 I HA 0.201 4.372 4.170 0.002 0.000 0.279 13 I C -2.303 173.840 176.117 0.043 0.000 1.206 13 I CA -1.530 59.793 61.300 0.037 0.000 1.101 13 I CB 1.773 39.829 38.000 0.094 0.000 1.431 13 I HN -0.029 nan 8.210 nan 0.000 0.551 14 P HA -0.120 nan 4.420 nan 0.000 0.219 14 P C 1.609 178.929 177.300 0.033 0.000 1.146 14 P CA 0.927 64.043 63.100 0.028 0.000 0.808 14 P CB 0.268 31.982 31.700 0.023 0.000 0.779 15 G N -0.982 107.839 108.800 0.035 0.000 3.061 15 G HA2 0.083 4.044 3.960 0.002 0.000 0.208 15 G HA3 0.083 4.044 3.960 0.002 0.000 0.208 15 G C 0.300 175.215 174.900 0.026 0.000 1.175 15 G CA 0.190 45.305 45.100 0.025 0.000 0.812 15 G HN 0.416 nan 8.290 nan 0.000 0.523 16 S N -1.710 114.026 115.700 0.061 0.000 2.709 16 S HA 0.543 5.014 4.470 0.002 0.000 0.302 16 S C -1.079 173.588 174.600 0.110 0.000 1.127 16 S CA -0.934 57.314 58.200 0.080 0.000 0.905 16 S CB 2.120 65.441 63.200 0.202 0.000 1.151 16 S HN 0.156 nan 8.310 nan 0.000 0.510 17 H N 1.312 120.391 119.070 0.016 0.000 2.736 17 H HA 0.372 4.929 4.556 0.002 0.000 0.271 17 H C -2.467 172.907 175.328 0.075 0.000 1.184 17 H CA -1.842 54.224 56.048 0.030 0.000 1.378 17 H CB 1.199 30.957 29.762 -0.007 0.000 1.428 17 H HN 0.341 nan 8.280 nan 0.000 0.500 18 P HA -0.275 nan 4.420 nan 0.000 0.222 18 P C 1.661 179.093 177.300 0.220 0.000 1.157 18 P CA 1.096 64.309 63.100 0.188 0.000 0.905 18 P CB 0.384 32.063 31.700 -0.036 0.000 0.792 19 L N -1.454 119.867 121.223 0.163 0.000 1.988 19 L HA -0.095 4.246 4.340 0.002 0.000 0.207 19 L C 2.330 179.368 176.870 0.280 0.000 1.071 19 L CA 1.744 56.735 54.840 0.251 0.000 0.744 19 L CB -1.369 40.852 42.059 0.270 0.000 0.893 19 L HN -0.116 nan 8.230 nan 0.000 0.433 20 L N -0.613 120.847 121.223 0.394 0.000 2.131 20 L HA -0.184 4.157 4.340 0.002 0.000 0.210 20 L C 2.044 178.952 176.870 0.063 0.000 1.092 20 L CA 1.128 56.030 54.840 0.104 0.000 0.759 20 L CB -0.615 41.350 42.059 -0.155 0.000 0.903 20 L HN 0.346 nan 8.230 nan 0.000 0.435 21 D N -0.549 119.867 120.400 0.027 0.000 2.202 21 D HA -0.049 4.592 4.640 0.002 0.000 0.214 21 D C 1.522 177.647 176.300 -0.292 0.000 0.967 21 D CA 1.252 55.119 54.000 -0.222 0.000 0.871 21 D CB -0.025 40.414 40.800 -0.600 0.000 1.020 21 D HN 0.205 nan 8.370 nan 0.000 0.474 22 F N 0.477 120.526 119.950 0.165 0.000 2.645 22 F HA 0.245 4.773 4.527 0.001 0.000 0.300 22 F C 0.723 176.605 175.800 0.135 0.000 1.115 22 F CA -0.288 57.765 58.000 0.088 0.000 1.355 22 F CB -0.005 39.071 39.000 0.127 0.000 1.026 22 F HN -0.273 nan 8.300 nan 0.000 0.536 23 N N 0.669 119.521 118.700 0.253 0.000 2.321 23 N HA 0.209 4.950 4.740 0.002 0.000 0.299 23 N C -0.480 175.142 175.510 0.187 0.000 1.048 23 N CA -0.258 52.928 53.050 0.227 0.000 0.836 23 N CB 1.126 39.732 38.487 0.199 0.000 1.269 23 N HN 0.169 nan 8.380 nan 0.000 0.486 24 N N 1.286 120.086 118.700 0.168 0.000 2.746 24 N HA -0.286 4.455 4.740 0.002 0.000 0.250 24 N C -1.695 173.900 175.510 0.141 0.000 1.055 24 N CA 0.494 53.616 53.050 0.120 0.000 0.699 24 N CB -0.996 37.541 38.487 0.084 0.000 0.919 24 N HN 0.465 nan 8.380 nan 0.000 0.548 25 Y N 0.314 120.624 120.300 0.016 0.000 2.442 25 Y HA 0.542 5.093 4.550 0.002 0.000 0.344 25 Y C 0.832 176.710 175.900 -0.036 0.000 0.976 25 Y CA 0.776 58.856 58.100 -0.033 0.000 1.040 25 Y CB 1.299 39.715 38.460 -0.074 0.000 1.228 25 Y HN 0.273 nan 8.280 nan 0.000 0.451 26 G N 2.649 111.277 108.800 -0.287 0.000 2.578 26 G HA2 -0.328 3.633 3.960 0.002 0.000 0.284 26 G HA3 -0.328 3.633 3.960 0.002 0.000 0.284 26 G C 0.664 175.542 174.900 -0.037 0.000 1.283 26 G CA 0.129 45.126 45.100 -0.171 0.000 0.944 26 G HN 0.980 nan 8.290 nan 0.000 0.558 27 c N -1.366 117.255 118.600 0.036 0.000 2.735 27 c HA 0.419 4.990 4.570 0.002 0.000 0.271 27 c C 1.834 175.822 174.090 -0.170 0.000 1.281 27 c CA 1.216 57.522 56.329 -0.038 0.000 1.719 27 c CB -0.994 41.510 42.510 -0.010 0.000 2.024 27 c HN 0.502 nan 8.230 nan 0.000 0.566 28 Y N -1.772 118.574 120.300 0.076 0.000 2.423 28 Y HA 0.263 4.814 4.550 0.002 0.000 0.257 28 Y C 1.334 177.324 175.900 0.151 0.000 1.087 28 Y CA -0.422 57.741 58.100 0.105 0.000 1.258 28 Y CB -0.243 38.274 38.460 0.094 0.000 1.237 28 Y HN 0.062 nan 8.280 nan 0.000 0.517 29 c N 2.537 121.312 118.600 0.292 0.000 2.459 29 c HA 0.663 5.234 4.570 0.002 0.000 0.358 29 c C 1.108 175.354 174.090 0.260 0.000 1.162 29 c CA 0.433 56.927 56.329 0.274 0.000 1.559 29 c CB -1.616 41.015 42.510 0.202 0.000 2.132 29 c HN 0.727 nan 8.230 nan 0.000 0.536 30 G N 2.595 111.564 108.800 0.281 0.000 2.362 30 G HA2 0.160 4.121 3.960 0.002 0.000 0.288 30 G HA3 0.160 4.121 3.960 0.002 0.000 0.288 30 G C -1.171 173.866 174.900 0.227 0.000 1.305 30 G CA -1.128 44.114 45.100 0.236 0.000 0.910 30 G HN 0.482 nan 8.290 nan 0.000 0.518 31 L N 2.139 123.456 121.223 0.155 0.000 2.638 31 L HA 0.406 4.747 4.340 0.002 0.000 0.273 31 L C 1.580 178.498 176.870 0.080 0.000 1.147 31 L CA 1.173 56.066 54.840 0.090 0.000 0.941 31 L CB -0.671 41.376 42.059 -0.021 0.000 1.251 31 L HN 1.939 nan 8.230 nan 0.000 0.479 32 G N 2.811 111.699 108.800 0.147 0.000 2.806 32 G HA2 0.112 4.073 3.960 0.002 0.000 0.236 32 G HA3 0.112 4.073 3.960 0.002 0.000 0.236 32 G C -0.070 174.843 174.900 0.021 0.000 1.387 32 G CA -0.472 44.697 45.100 0.115 0.000 0.884 32 G HN 1.164 nan 8.290 nan 0.000 0.560 33 G N -2.165 106.569 108.800 -0.111 0.000 2.356 33 G HA2 0.918 4.879 3.960 0.002 0.000 0.294 33 G HA3 0.918 4.879 3.960 0.002 0.000 0.294 33 G C -0.541 173.992 174.900 -0.612 0.000 1.423 33 G CA 0.811 45.614 45.100 -0.495 0.000 0.806 33 G HN 2.580 nan 8.290 nan 0.000 0.527 34 S N -1.572 113.672 115.700 -0.759 0.000 2.656 34 S HA 0.981 5.452 4.470 0.002 0.000 0.273 34 S C 0.498 174.981 174.600 -0.195 0.000 1.168 34 S CA 0.410 58.408 58.200 -0.336 0.000 0.817 34 S CB 1.373 64.493 63.200 -0.134 0.000 1.146 34 S HN 2.900 nan 8.310 nan 0.000 0.475 35 G N 0.464 109.293 108.800 0.048 0.000 2.642 35 G HA2 -0.010 3.951 3.960 0.002 0.000 0.231 35 G HA3 -0.010 3.951 3.960 0.002 0.000 0.231 35 G C -0.423 174.627 174.900 0.250 0.000 1.338 35 G CA -0.261 44.908 45.100 0.115 0.000 0.883 35 G HN 1.458 nan 8.290 nan 0.000 0.570 36 T N 3.450 118.112 114.554 0.180 0.000 2.767 36 T HA 0.591 4.942 4.350 0.002 0.000 0.288 36 T C -2.140 172.662 174.700 0.170 0.000 0.963 36 T CA -0.434 61.758 62.100 0.154 0.000 1.019 36 T CB 1.607 70.522 68.868 0.078 0.000 0.923 36 T HN 0.533 nan 8.240 nan 0.000 0.468 37 P HA -0.010 nan 4.420 nan 0.000 0.265 37 P C 1.149 178.456 177.300 0.012 0.000 1.187 37 P CA -0.200 62.957 63.100 0.094 0.000 0.766 37 P CB 0.437 32.109 31.700 -0.047 0.000 0.820 38 V N -0.787 119.089 119.914 -0.065 0.000 2.951 38 V HA 0.073 4.194 4.120 0.002 0.000 0.255 38 V C 0.455 176.434 176.094 -0.192 0.000 1.088 38 V CA 1.504 63.664 62.300 -0.233 0.000 1.109 38 V CB -0.933 30.531 31.823 -0.597 0.000 0.724 38 V HN 0.638 nan 8.190 nan 0.000 0.471 39 D N -1.862 118.493 120.400 -0.075 0.000 2.792 39 D HA 0.086 4.727 4.640 0.002 0.000 0.335 39 D C 0.881 177.207 176.300 0.043 0.000 1.353 39 D CA 0.030 54.050 54.000 0.033 0.000 0.839 39 D CB 1.018 41.918 40.800 0.167 0.000 1.396 39 D HN 0.036 nan 8.370 nan 0.000 0.479 40 E N -0.767 119.463 120.200 0.051 0.000 2.070 40 E HA -0.237 4.114 4.350 0.002 0.000 0.197 40 E C 1.870 178.475 176.600 0.008 0.000 1.004 40 E CA 1.500 57.917 56.400 0.029 0.000 0.805 40 E CB -0.077 29.645 29.700 0.036 0.000 0.744 40 E HN 0.340 nan 8.360 nan 0.000 0.451 41 L N 1.297 122.513 121.223 -0.010 0.000 2.093 41 L HA -0.137 4.204 4.340 0.002 0.000 0.208 41 L C 1.865 178.651 176.870 -0.139 0.000 1.085 41 L CA 2.196 56.946 54.840 -0.150 0.000 0.755 41 L CB -0.535 41.328 42.059 -0.327 0.000 0.904 41 L HN 0.127 nan 8.230 nan 0.000 0.435 42 D N -0.567 119.844 120.400 0.017 0.000 2.144 42 D HA -0.162 4.479 4.640 0.002 0.000 0.200 42 D C 2.297 178.610 176.300 0.021 0.000 0.978 42 D CA 1.041 55.092 54.000 0.086 0.000 0.833 42 D CB 0.064 40.939 40.800 0.125 0.000 0.961 42 D HN 0.311 nan 8.370 nan 0.000 0.470 43 R N -0.567 119.923 120.500 -0.017 0.000 2.092 43 R HA -0.061 4.280 4.340 0.002 0.000 0.231 43 R C 2.534 178.822 176.300 -0.021 0.000 1.119 43 R CA 1.007 57.071 56.100 -0.060 0.000 0.970 43 R CB -0.476 29.800 30.300 -0.040 0.000 0.864 43 R HN 0.291 nan 8.270 nan 0.000 0.440 44 c N -0.221 118.401 118.600 0.037 0.000 2.413 44 c HA -0.165 4.406 4.570 0.002 0.000 0.276 44 c C 2.886 177.111 174.090 0.225 0.000 1.248 44 c CA 0.379 56.794 56.329 0.144 0.000 1.742 44 c CB -0.822 41.845 42.510 0.261 0.000 2.017 44 c HN 0.622 nan 8.230 nan 0.000 0.481 45 c N 0.257 118.983 118.600 0.210 0.000 2.440 45 c HA -0.103 4.468 4.570 0.002 0.000 0.278 45 c C 2.624 176.837 174.090 0.206 0.000 1.295 45 c CA 1.284 57.790 56.329 0.294 0.000 1.738 45 c CB -1.490 41.190 42.510 0.283 0.000 1.987 45 c HN 0.723 nan 8.230 nan 0.000 0.492 46 E N 0.916 121.111 120.200 -0.007 0.000 2.047 46 E HA -0.195 4.156 4.350 0.002 0.000 0.191 46 E C 1.915 178.454 176.600 -0.101 0.000 0.987 46 E CA 1.807 58.038 56.400 -0.281 0.000 0.799 46 E CB -0.209 29.019 29.700 -0.786 0.000 0.752 46 E HN 0.532 nan 8.360 nan 0.000 0.449 47 T N 0.659 115.177 114.554 -0.059 0.000 2.665 47 T HA -0.248 4.103 4.350 0.002 0.000 0.268 47 T C 1.651 176.344 174.700 -0.011 0.000 1.035 47 T CA 1.561 63.645 62.100 -0.027 0.000 1.151 47 T CB -0.662 68.204 68.868 -0.004 0.000 0.862 47 T HN 0.393 nan 8.240 nan 0.000 0.438 48 H N 0.926 119.938 119.070 -0.097 0.000 2.319 48 H HA -0.156 4.401 4.556 0.002 0.000 0.297 48 H C 2.289 177.435 175.328 -0.304 0.000 1.097 48 H CA 1.940 57.847 56.048 -0.234 0.000 1.285 48 H CB -0.293 29.307 29.762 -0.270 0.000 1.368 48 H HN 0.395 nan 8.280 nan 0.000 0.495 49 D N 0.137 120.416 120.400 -0.200 0.000 2.117 49 D HA -0.129 4.512 4.640 0.002 0.000 0.197 49 D C 2.189 178.439 176.300 -0.083 0.000 0.987 49 D CA 1.250 55.143 54.000 -0.179 0.000 0.829 49 D CB -0.189 40.667 40.800 0.094 0.000 0.961 49 D HN 0.416 nan 8.370 nan 0.000 0.460 50 c N 0.226 118.803 118.600 -0.038 0.000 2.432 50 c HA -0.063 4.508 4.570 0.002 0.000 0.282 50 c C 3.012 177.116 174.090 0.023 0.000 1.388 50 c CA -0.045 56.287 56.329 0.005 0.000 1.777 50 c CB -1.388 41.121 42.510 -0.001 0.000 1.882 50 c HN 0.569 nan 8.230 nan 0.000 0.520 51 c N -0.267 118.320 118.600 -0.021 0.000 2.466 51 c HA -0.080 4.491 4.570 0.002 0.000 0.278 51 c C 2.591 176.807 174.090 0.210 0.000 1.288 51 c CA 0.871 57.246 56.329 0.076 0.000 1.722 51 c CB -1.362 41.119 42.510 -0.048 0.000 2.017 51 c HN 0.645 nan 8.230 nan 0.000 0.488 52 Y N 1.069 121.263 120.300 -0.177 0.000 2.293 52 Y HA -0.051 4.501 4.550 0.002 0.000 0.291 52 Y C 2.683 178.534 175.900 -0.081 0.000 1.137 52 Y CA 1.448 59.441 58.100 -0.178 0.000 1.202 52 Y CB -0.901 37.367 38.460 -0.321 0.000 0.990 52 Y HN 0.397 nan 8.280 nan 0.000 0.537 53 R N 0.266 120.833 120.500 0.112 0.000 2.066 53 R HA -0.143 4.198 4.340 0.002 0.000 0.232 53 R C 1.746 178.051 176.300 0.008 0.000 1.131 53 R CA 1.733 57.867 56.100 0.056 0.000 0.955 53 R CB -0.133 30.198 30.300 0.053 0.000 0.851 53 R HN 0.171 nan 8.270 nan 0.000 0.432 54 D N 0.338 120.750 120.400 0.021 0.000 2.123 54 D HA -0.165 4.476 4.640 0.002 0.000 0.196 54 D C 1.714 177.864 176.300 -0.250 0.000 0.992 54 D CA 1.523 55.488 54.000 -0.057 0.000 0.833 54 D CB -0.316 40.517 40.800 0.055 0.000 0.954 54 D HN 0.379 nan 8.370 nan 0.000 0.455 55 A N 1.221 123.919 122.820 -0.203 0.000 1.883 55 A HA -0.233 4.088 4.320 0.002 0.000 0.217 55 A C 1.976 179.408 177.584 -0.254 0.000 1.186 55 A CA 1.598 53.417 52.037 -0.364 0.000 0.624 55 A CB -0.493 18.471 19.000 -0.060 0.000 0.822 55 A HN 0.193 nan 8.150 nan 0.000 0.444 56 K N -0.465 119.850 120.400 -0.142 0.000 2.442 56 K HA -0.065 4.256 4.320 0.002 0.000 0.198 56 K C 0.985 177.527 176.600 -0.097 0.000 1.044 56 K CA 1.190 57.418 56.287 -0.099 0.000 0.948 56 K CB -0.267 32.202 32.500 -0.051 0.000 0.762 56 K HN 0.602 nan 8.250 nan 0.000 0.472 57 N N 0.067 118.687 118.700 -0.133 0.000 2.236 57 N HA 0.104 4.845 4.740 0.002 0.000 0.196 57 N C -0.363 175.063 175.510 -0.141 0.000 1.114 57 N CA -0.294 52.688 53.050 -0.112 0.000 0.859 57 N CB 0.429 38.859 38.487 -0.095 0.000 0.982 57 N HN -0.009 nan 8.380 nan 0.000 0.493 58 L N 0.827 121.923 121.223 -0.211 0.000 2.426 58 L HA 0.018 4.359 4.340 0.002 0.000 0.271 58 L C 1.174 177.980 176.870 -0.107 0.000 1.169 58 L CA -0.071 54.642 54.840 -0.211 0.000 0.836 58 L CB 0.684 42.551 42.059 -0.320 0.000 1.112 58 L HN 0.062 nan 8.230 nan 0.000 0.465 59 D N 0.690 121.043 120.400 -0.078 0.000 2.103 59 D HA -0.202 4.439 4.640 0.002 0.000 0.190 59 D C 2.097 178.400 176.300 0.004 0.000 0.997 59 D CA 2.035 56.014 54.000 -0.034 0.000 0.833 59 D CB 0.247 41.022 40.800 -0.043 0.000 0.961 59 D HN 0.706 nan 8.370 nan 0.000 0.447 60 S N -0.755 114.937 115.700 -0.013 0.000 2.353 60 S HA -0.229 4.242 4.470 0.002 0.000 0.222 60 S C 2.457 177.109 174.600 0.087 0.000 1.035 60 S CA 1.373 59.594 58.200 0.035 0.000 1.025 60 S CB -1.068 62.135 63.200 0.006 0.000 0.902 60 S HN 0.424 nan 8.310 nan 0.000 0.440 61 c N 2.041 120.644 118.600 0.006 0.000 2.413 61 c HA 0.017 4.588 4.570 0.002 0.000 0.276 61 c C 2.902 176.996 174.090 0.008 0.000 1.248 61 c CA 0.904 57.227 56.329 -0.010 0.000 1.742 61 c CB -1.161 41.298 42.510 -0.084 0.000 2.017 61 c HN 0.638 nan 8.230 nan 0.000 0.481 62 K N 0.171 120.577 120.400 0.011 0.000 2.001 62 K HA -0.223 4.098 4.320 0.002 0.000 0.214 62 K C 1.817 178.449 176.600 0.054 0.000 1.050 62 K CA 2.012 58.310 56.287 0.019 0.000 0.934 62 K CB -0.561 31.953 32.500 0.023 0.000 0.718 62 K HN 0.574 nan 8.250 nan 0.000 0.443 63 F N 1.633 121.562 119.950 -0.036 0.000 2.202 63 F HA -0.172 4.356 4.527 0.003 0.000 0.301 63 F C 1.610 177.398 175.800 -0.020 0.000 1.082 63 F CA 1.296 59.281 58.000 -0.025 0.000 1.313 63 F CB -0.040 38.947 39.000 -0.023 0.000 1.024 63 F HN -0.059 nan 8.300 nan 0.000 0.495 64 L N -0.304 120.896 121.223 -0.038 0.000 2.418 64 L HA 0.002 4.343 4.340 0.002 0.000 0.218 64 L C 0.972 177.756 176.870 -0.145 0.000 1.125 64 L CA 0.174 54.928 54.840 -0.145 0.000 0.835 64 L CB -0.229 41.849 42.059 0.031 0.000 0.953 64 L HN -0.078 nan 8.230 nan 0.000 0.454 65 V N -0.133 119.721 119.914 -0.100 0.000 4.935 65 V HA -0.286 3.835 4.120 0.002 0.000 0.273 65 V C -0.093 175.967 176.094 -0.057 0.000 0.517 65 V CA 0.704 62.958 62.300 -0.077 0.000 0.745 65 V CB -2.154 29.611 31.823 -0.096 0.000 0.647 65 V HN 0.424 nan 8.190 nan 0.000 1.220 66 D N 1.261 121.633 120.400 -0.048 0.000 2.382 66 D HA 0.259 4.900 4.640 0.002 0.000 0.245 66 D C 0.451 176.721 176.300 -0.050 0.000 1.120 66 D CA 0.092 54.067 54.000 -0.041 0.000 0.890 66 D CB 0.528 41.307 40.800 -0.035 0.000 1.201 66 D HN 0.437 nan 8.370 nan 0.000 0.433 67 N N 3.021 121.701 118.700 -0.034 0.000 2.485 67 N HA 0.204 4.945 4.740 0.002 0.000 0.243 67 N C -2.103 173.351 175.510 -0.094 0.000 0.987 67 N CA -2.057 50.982 53.050 -0.018 0.000 0.940 67 N CB 1.580 40.096 38.487 0.049 0.000 1.122 67 N HN -0.019 nan 8.380 nan 0.000 0.509 68 P HA -0.146 nan 4.420 nan 0.000 0.216 68 P C 0.544 177.545 177.300 -0.500 0.000 1.154 68 P CA 1.465 64.174 63.100 -0.653 0.000 0.865 68 P CB 0.014 30.859 31.700 -1.425 0.000 0.789 69 Y N -0.820 119.419 120.300 -0.102 0.000 2.421 69 Y HA -0.089 4.462 4.550 0.001 0.000 0.292 69 Y C 2.130 178.064 175.900 0.057 0.000 1.136 69 Y CA 1.689 59.834 58.100 0.074 0.000 1.255 69 Y CB -1.180 37.365 38.460 0.142 0.000 0.991 69 Y HN 0.117 nan 8.280 nan 0.000 0.552 70 T N -4.096 110.543 114.554 0.141 0.000 3.003 70 T HA 0.125 4.476 4.350 0.002 0.000 0.261 70 T C 0.297 175.026 174.700 0.048 0.000 1.003 70 T CA -0.226 61.942 62.100 0.112 0.000 0.917 70 T CB 0.001 68.936 68.868 0.112 0.000 1.084 70 T HN -0.074 nan 8.240 nan 0.000 0.522 71 E N 2.700 122.899 120.200 -0.001 0.000 2.299 71 E HA 0.344 4.695 4.350 0.002 0.000 0.272 71 E C -0.699 175.877 176.600 -0.039 0.000 1.043 71 E CA -0.046 56.349 56.400 -0.008 0.000 0.895 71 E CB 0.418 30.104 29.700 -0.023 0.000 1.011 71 E HN 0.272 nan 8.360 nan 0.000 0.432 72 S N 4.180 119.862 115.700 -0.030 0.000 2.554 72 S HA 0.504 4.975 4.470 0.002 0.000 0.278 72 S C -0.822 173.745 174.600 -0.055 0.000 1.242 72 S CA -0.581 57.541 58.200 -0.130 0.000 1.051 72 S CB 0.242 63.439 63.200 -0.006 0.000 0.986 72 S HN 0.502 nan 8.310 nan 0.000 0.502 73 Y N -0.984 119.316 120.300 0.000 0.000 2.698 73 Y HA 0.807 5.358 4.550 0.002 0.000 0.332 73 Y C -0.500 175.453 175.900 0.087 0.000 1.119 73 Y CA -1.620 56.497 58.100 0.027 0.000 1.109 73 Y CB 0.404 38.862 38.460 -0.002 0.000 1.308 73 Y HN 0.389 nan 8.280 nan 0.000 0.499 74 S N 1.286 117.221 115.700 0.393 0.000 2.451 74 S HA 0.632 5.103 4.470 0.002 0.000 0.301 74 S C -1.531 173.282 174.600 0.356 0.000 1.116 74 S CA -0.647 57.714 58.200 0.268 0.000 1.093 74 S CB 0.248 63.520 63.200 0.120 0.000 1.017 74 S HN 0.716 nan 8.310 nan 0.000 0.482 75 Y N -0.322 120.074 120.300 0.161 0.000 2.625 75 Y HA 0.829 5.380 4.550 0.001 0.000 0.338 75 Y C -0.790 175.150 175.900 0.067 0.000 1.123 75 Y CA -1.323 56.843 58.100 0.111 0.000 1.046 75 Y CB 0.815 39.379 38.460 0.174 0.000 1.299 75 Y HN 0.583 nan 8.280 nan 0.000 0.464 76 S N 0.708 116.380 115.700 -0.047 0.000 2.546 76 S HA 0.654 5.125 4.470 0.002 0.000 0.274 76 S C -1.582 173.069 174.600 0.086 0.000 1.121 76 S CA -0.723 57.407 58.200 -0.117 0.000 0.887 76 S CB 1.293 64.445 63.200 -0.079 0.000 1.094 76 S HN 1.340 nan 8.310 nan 0.000 0.474 77 c N 1.966 120.611 118.600 0.074 0.000 2.382 77 c HA 0.886 5.457 4.570 0.002 0.000 0.327 77 c C -0.092 174.025 174.090 0.046 0.000 1.250 77 c CA 0.011 56.400 56.329 0.100 0.000 1.707 77 c CB 0.766 43.360 42.510 0.139 0.000 2.272 77 c HN 1.037 nan 8.230 nan 0.000 0.506 78 S N 4.924 120.646 115.700 0.036 0.000 2.721 78 S HA 0.408 4.879 4.470 0.002 0.000 0.264 78 S C -0.643 173.968 174.600 0.018 0.000 1.161 78 S CA -0.366 57.847 58.200 0.021 0.000 1.113 78 S CB -0.308 62.900 63.200 0.013 0.000 1.079 78 S HN 1.008 nan 8.310 nan 0.000 0.479 79 N N 3.152 121.863 118.700 0.017 0.000 2.696 79 N HA -0.145 4.596 4.740 0.002 0.000 0.256 79 N C 0.488 176.006 175.510 0.012 0.000 1.031 79 N CA 1.505 54.564 53.050 0.014 0.000 0.730 79 N CB -1.667 36.826 38.487 0.010 0.000 0.894 79 N HN 0.796 nan 8.380 nan 0.000 0.544 80 T N -2.459 112.104 114.554 0.015 0.000 6.412 80 T HA -0.277 4.074 4.350 0.002 0.000 0.279 80 T C -0.150 174.552 174.700 0.004 0.000 2.177 80 T CA 1.587 63.693 62.100 0.009 0.000 3.599 80 T CB -0.501 68.371 68.868 0.007 0.000 1.259 80 T HN 0.560 nan 8.240 nan 0.000 1.146 81 E N 0.552 120.757 120.200 0.009 0.000 2.156 81 E HA 0.509 4.860 4.350 0.002 0.000 0.279 81 E C -0.163 176.447 176.600 0.018 0.000 0.965 81 E CA -0.406 55.997 56.400 0.005 0.000 0.789 81 E CB 0.911 30.613 29.700 0.003 0.000 1.098 81 E HN 0.511 nan 8.360 nan 0.000 0.397 82 I N 2.221 122.796 120.570 0.008 0.000 2.428 82 I HA 0.228 4.399 4.170 0.002 0.000 0.296 82 I C 0.113 176.243 176.117 0.022 0.000 0.985 82 I CA -0.169 61.150 61.300 0.030 0.000 1.260 82 I CB 1.698 39.694 38.000 -0.006 0.000 1.389 82 I HN 0.245 nan 8.210 nan 0.000 0.484 83 T N 4.348 118.936 114.554 0.058 0.000 2.937 83 T HA 0.264 4.616 4.350 0.002 0.000 0.297 83 T C -0.813 173.921 174.700 0.056 0.000 0.991 83 T CA -0.351 61.768 62.100 0.031 0.000 0.990 83 T CB 0.914 69.795 68.868 0.022 0.000 0.991 83 T HN 0.489 nan 8.240 nan 0.000 0.440 84 c N 3.839 122.438 118.600 -0.001 0.000 2.303 84 c HA 0.341 4.912 4.570 0.002 0.000 0.341 84 c C 1.316 175.407 174.090 0.001 0.000 1.244 84 c CA -0.991 55.328 56.329 -0.018 0.000 1.765 84 c CB -1.297 41.130 42.510 -0.139 0.000 2.379 84 c HN 0.954 nan 8.230 nan 0.000 0.530 85 N N 1.864 120.589 118.700 0.042 0.000 2.294 85 N HA -0.075 4.666 4.740 0.002 0.000 0.263 85 N C 1.396 176.914 175.510 0.014 0.000 1.281 85 N CA 0.320 53.387 53.050 0.029 0.000 0.846 85 N CB 0.750 39.265 38.487 0.046 0.000 1.061 85 N HN 0.838 nan 8.380 nan 0.000 0.478 86 S N 2.790 118.493 115.700 0.005 0.000 2.595 86 S HA -0.068 4.403 4.470 0.002 0.000 0.235 86 S C 0.994 175.599 174.600 0.008 0.000 0.974 86 S CA 0.702 58.902 58.200 0.000 0.000 0.942 86 S CB 0.040 63.238 63.200 -0.003 0.000 0.766 86 S HN 0.606 nan 8.310 nan 0.000 0.536 87 K N 0.783 121.193 120.400 0.017 0.000 2.404 87 K HA 0.201 4.522 4.320 0.002 0.000 0.194 87 K C -0.089 176.531 176.600 0.033 0.000 1.023 87 K CA -0.201 56.100 56.287 0.022 0.000 1.094 87 K CB -0.033 32.480 32.500 0.022 0.000 0.841 87 K HN 0.481 nan 8.250 nan 0.000 0.523 88 N N 2.229 120.953 118.700 0.040 0.000 2.453 88 N HA -0.051 4.690 4.740 0.002 0.000 0.253 88 N C -0.246 175.289 175.510 0.042 0.000 1.252 88 N CA -0.329 52.755 53.050 0.057 0.000 0.917 88 N CB 0.393 38.916 38.487 0.060 0.000 1.117 88 N HN 0.185 nan 8.380 nan 0.000 0.442 89 N N 0.357 119.086 118.700 0.050 0.000 2.424 89 N HA 0.211 4.952 4.740 0.002 0.000 0.257 89 N C 0.677 176.211 175.510 0.040 0.000 1.250 89 N CA -0.341 52.733 53.050 0.040 0.000 0.946 89 N CB 0.455 38.970 38.487 0.047 0.000 1.175 89 N HN 0.521 nan 8.380 nan 0.000 0.477 90 A N 0.268 123.108 122.820 0.032 0.000 1.927 90 A HA -0.275 4.046 4.320 0.002 0.000 0.220 90 A C 2.408 180.030 177.584 0.062 0.000 1.185 90 A CA 1.983 54.044 52.037 0.040 0.000 0.639 90 A CB -1.455 17.557 19.000 0.021 0.000 0.820 90 A HN 0.871 nan 8.150 nan 0.000 0.451 91 c N -0.423 118.206 118.600 0.048 0.000 2.453 91 c HA -0.073 4.498 4.570 0.002 0.000 0.277 91 c C 2.587 176.718 174.090 0.068 0.000 1.262 91 c CA 1.444 57.801 56.329 0.047 0.000 1.718 91 c CB -1.385 41.142 42.510 0.027 0.000 2.031 91 c HN 0.710 nan 8.230 nan 0.000 0.480 92 E N 0.709 120.948 120.200 0.064 0.000 2.110 92 E HA -0.154 4.197 4.350 0.002 0.000 0.193 92 E C 2.361 178.970 176.600 0.015 0.000 0.988 92 E CA 1.380 57.829 56.400 0.081 0.000 0.804 92 E CB -0.288 29.482 29.700 0.116 0.000 0.745 92 E HN 0.760 nan 8.360 nan 0.000 0.458 93 A N 0.713 123.540 122.820 0.012 0.000 1.969 93 A HA -0.153 4.168 4.320 0.002 0.000 0.218 93 A C 1.907 179.446 177.584 -0.074 0.000 1.169 93 A CA 0.839 52.847 52.037 -0.049 0.000 0.635 93 A CB -0.533 18.462 19.000 -0.008 0.000 0.810 93 A HN 0.296 nan 8.150 nan 0.000 0.445 94 F N 0.442 120.324 119.950 -0.114 0.000 2.163 94 F HA -0.020 4.508 4.527 0.002 0.000 0.297 94 F C 1.924 177.634 175.800 -0.151 0.000 1.094 94 F CA 1.312 59.244 58.000 -0.114 0.000 1.290 94 F CB -0.096 38.852 39.000 -0.087 0.000 1.017 94 F HN 0.156 nan 8.300 nan 0.000 0.483 95 I N -0.934 119.651 120.570 0.024 0.000 2.179 95 I HA -0.342 3.829 4.170 0.002 0.000 0.242 95 I C 2.777 178.726 176.117 -0.279 0.000 1.088 95 I CA 1.215 62.460 61.300 -0.092 0.000 1.357 95 I CB -0.863 37.090 38.000 -0.078 0.000 1.051 95 I HN 0.334 nan 8.210 nan 0.000 0.409 96 c N 1.327 119.579 118.600 -0.580 0.000 2.413 96 c HA -0.206 4.366 4.570 0.002 0.000 0.276 96 c C 2.708 176.464 174.090 -0.557 0.000 1.248 96 c CA 1.903 57.575 56.329 -1.096 0.000 1.742 96 c CB -1.360 40.386 42.510 -1.273 0.000 2.017 96 c HN 0.566 nan 8.230 nan 0.000 0.481 97 N N -0.461 117.978 118.700 -0.434 0.000 2.166 97 N HA -0.117 4.625 4.740 0.002 0.000 0.186 97 N C 1.720 177.020 175.510 -0.349 0.000 1.019 97 N CA 2.146 54.972 53.050 -0.374 0.000 0.856 97 N CB -0.483 37.750 38.487 -0.423 0.000 0.993 97 N HN 0.642 nan 8.380 nan 0.000 0.426 98 c N 0.228 118.616 118.600 -0.354 0.000 2.436 98 c HA -0.074 4.497 4.570 0.002 0.000 0.277 98 c C 2.152 176.159 174.090 -0.139 0.000 1.241 98 c CA 0.758 56.955 56.329 -0.220 0.000 1.721 98 c CB -1.055 41.412 42.510 -0.071 0.000 2.043 98 c HN 0.541 nan 8.230 nan 0.000 0.472 99 D N -0.018 120.285 120.400 -0.163 0.000 2.123 99 D HA -0.137 4.504 4.640 0.002 0.000 0.196 99 D C 2.267 178.468 176.300 -0.164 0.000 0.992 99 D CA 1.028 54.873 54.000 -0.259 0.000 0.833 99 D CB -0.525 40.232 40.800 -0.073 0.000 0.954 99 D HN 0.488 nan 8.370 nan 0.000 0.455 100 R N 0.511 120.898 120.500 -0.188 0.000 2.081 100 R HA -0.095 4.246 4.340 0.002 0.000 0.235 100 R C 1.768 177.968 176.300 -0.167 0.000 1.131 100 R CA 1.183 57.183 56.100 -0.168 0.000 0.960 100 R CB 0.038 30.232 30.300 -0.176 0.000 0.856 100 R HN 0.077 nan 8.270 nan 0.000 0.436 101 N N 0.522 119.118 118.700 -0.174 0.000 2.166 101 N HA -0.143 4.598 4.740 0.002 0.000 0.186 101 N C 1.599 177.016 175.510 -0.155 0.000 1.019 101 N CA 1.453 54.416 53.050 -0.145 0.000 0.856 101 N CB -0.308 38.095 38.487 -0.139 0.000 0.993 101 N HN 0.329 nan 8.380 nan 0.000 0.426 102 A N 1.286 123.975 122.820 -0.218 0.000 1.845 102 A HA 0.002 4.323 4.320 0.002 0.000 0.215 102 A C 2.421 179.632 177.584 -0.621 0.000 1.195 102 A CA 2.100 53.916 52.037 -0.370 0.000 0.616 102 A CB -1.061 17.563 19.000 -0.626 0.000 0.832 102 A HN 0.301 nan 8.150 nan 0.000 0.443 103 A N -0.127 122.379 122.820 -0.523 0.000 1.917 103 A HA -0.174 4.147 4.320 0.002 0.000 0.219 103 A C 2.145 179.547 177.584 -0.303 0.000 1.182 103 A CA 1.777 53.483 52.037 -0.552 0.000 0.633 103 A CB -0.705 18.098 19.000 -0.328 0.000 0.819 103 A HN 0.530 nan 8.150 nan 0.000 0.448 104 I N -1.212 119.247 120.570 -0.185 0.000 2.315 104 I HA -0.271 3.900 4.170 0.002 0.000 0.248 104 I C 2.674 178.773 176.117 -0.029 0.000 1.117 104 I CA 1.143 62.389 61.300 -0.089 0.000 1.404 104 I CB -0.397 37.558 38.000 -0.074 0.000 1.071 104 I HN 0.568 nan 8.210 nan 0.000 0.419 105 c N 0.779 119.372 118.600 -0.012 0.000 2.429 105 c HA -0.195 4.376 4.570 0.002 0.000 0.277 105 c C 2.797 177.006 174.090 0.198 0.000 1.262 105 c CA 0.560 56.941 56.329 0.087 0.000 1.733 105 c CB -1.011 41.566 42.510 0.112 0.000 2.010 105 c HN 0.399 nan 8.230 nan 0.000 0.483 106 F N 2.359 122.216 119.950 -0.156 0.000 2.069 106 F HA -0.114 4.414 4.527 0.002 0.000 0.298 106 F C 2.948 178.685 175.800 -0.105 0.000 1.113 106 F CA 1.885 59.751 58.000 -0.223 0.000 1.214 106 F CB -1.546 37.087 39.000 -0.613 0.000 0.978 106 F HN 0.372 nan 8.300 nan 0.000 0.474 107 S N -0.340 115.420 115.700 0.101 0.000 2.419 107 S HA -0.209 4.262 4.470 0.002 0.000 0.235 107 S C 1.796 176.442 174.600 0.076 0.000 1.019 107 S CA 1.288 59.532 58.200 0.073 0.000 0.982 107 S CB -0.541 62.671 63.200 0.020 0.000 0.789 107 S HN 0.461 nan 8.310 nan 0.000 0.490 108 K N 1.121 121.563 120.400 0.070 0.000 2.242 108 K HA 0.371 4.692 4.320 0.002 0.000 0.200 108 K C 0.968 177.607 176.600 0.066 0.000 1.050 108 K CA 0.499 56.820 56.287 0.057 0.000 0.981 108 K CB -0.078 32.446 32.500 0.040 0.000 0.795 108 K HN 0.460 nan 8.250 nan 0.000 0.477 109 A N 2.985 125.851 122.820 0.076 0.000 2.425 109 A HA 0.254 4.575 4.320 0.002 0.000 0.249 109 A C -2.369 175.270 177.584 0.091 0.000 1.084 109 A CA -1.072 51.004 52.037 0.065 0.000 0.781 109 A CB -0.151 18.868 19.000 0.032 0.000 1.019 109 A HN -0.040 nan 8.150 nan 0.000 0.490 110 P HA 0.220 nan 4.420 nan 0.000 0.275 110 P C -1.146 176.234 177.300 0.134 0.000 1.227 110 P CA 0.166 63.329 63.100 0.105 0.000 0.781 110 P CB 0.287 32.032 31.700 0.076 0.000 0.906 111 Y N 2.947 123.272 120.300 0.043 0.000 2.341 111 Y HA 0.303 4.854 4.550 0.002 0.000 0.340 111 Y C -0.076 175.863 175.900 0.066 0.000 0.997 111 Y CA -0.326 57.802 58.100 0.046 0.000 1.149 111 Y CB 0.542 38.999 38.460 -0.004 0.000 1.171 111 Y HN 0.271 nan 8.280 nan 0.000 0.494 112 N N 6.753 125.418 118.700 -0.058 0.000 2.621 112 N HA 0.097 4.838 4.740 0.002 0.000 0.237 112 N C 0.496 175.872 175.510 -0.223 0.000 0.997 112 N CA -0.435 52.522 53.050 -0.154 0.000 0.918 112 N CB 1.313 39.548 38.487 -0.420 0.000 1.122 112 N HN 0.733 nan 8.380 nan 0.000 0.510 113 K N 0.793 121.210 120.400 0.029 0.000 2.360 113 K HA -0.160 4.161 4.320 0.002 0.000 0.201 113 K C 0.983 177.516 176.600 -0.111 0.000 1.046 113 K CA 1.247 57.584 56.287 0.083 0.000 0.940 113 K CB 0.182 32.774 32.500 0.153 0.000 0.748 113 K HN 0.294 nan 8.250 nan 0.000 0.465 114 E N 1.040 121.094 120.200 -0.243 0.000 2.481 114 E HA -0.139 4.212 4.350 0.002 0.000 0.195 114 E C 0.732 177.174 176.600 -0.265 0.000 1.047 114 E CA 0.882 57.144 56.400 -0.231 0.000 0.867 114 E CB -0.473 29.100 29.700 -0.212 0.000 0.858 114 E HN 0.678 nan 8.360 nan 0.000 0.513 115 H N 0.676 119.468 119.070 -0.463 0.000 2.548 115 H HA 0.180 4.737 4.556 0.002 0.000 0.265 115 H C 0.141 175.005 175.328 -0.772 0.000 0.969 115 H CA -0.311 55.310 56.048 -0.712 0.000 1.155 115 H CB 0.478 29.602 29.762 -1.063 0.000 1.394 115 H HN -0.032 nan 8.280 nan 0.000 0.570 116 K N 1.980 122.127 120.400 -0.421 0.000 2.382 116 K HA -0.032 4.289 4.320 0.002 0.000 0.275 116 K C 0.279 176.795 176.600 -0.140 0.000 1.009 116 K CA -0.233 55.925 56.287 -0.215 0.000 0.970 116 K CB 0.367 32.845 32.500 -0.036 0.000 0.934 116 K HN 0.278 nan 8.250 nan 0.000 0.479 117 N N 1.745 120.402 118.700 -0.072 0.000 2.686 117 N HA -0.229 4.512 4.740 0.002 0.000 0.261 117 N C -0.556 174.911 175.510 -0.071 0.000 1.001 117 N CA 0.706 53.730 53.050 -0.044 0.000 0.764 117 N CB -1.000 37.477 38.487 -0.018 0.000 0.898 117 N HN 0.438 nan 8.380 nan 0.000 0.544 118 L N -0.018 121.137 121.223 -0.112 0.000 2.453 118 L HA 0.148 4.489 4.340 0.002 0.000 0.261 118 L C 1.166 178.032 176.870 -0.007 0.000 1.179 118 L CA -0.321 54.438 54.840 -0.134 0.000 0.813 118 L CB 0.358 42.272 42.059 -0.241 0.000 1.110 118 L HN 0.053 nan 8.230 nan 0.000 0.466 119 D N 0.347 120.813 120.400 0.111 0.000 2.453 119 D HA 0.013 4.654 4.640 0.002 0.000 0.223 119 D C 1.343 177.734 176.300 0.152 0.000 1.183 119 D CA -0.188 53.898 54.000 0.144 0.000 0.933 119 D CB 0.882 41.791 40.800 0.182 0.000 1.038 119 D HN 0.626 nan 8.370 nan 0.000 0.513 120 T N 1.183 115.777 114.554 0.066 0.000 2.802 120 T HA -0.247 4.104 4.350 0.002 0.000 0.269 120 T C 1.464 176.181 174.700 0.028 0.000 1.062 120 T CA 1.130 63.251 62.100 0.036 0.000 1.133 120 T CB -0.100 68.764 68.868 -0.007 0.000 0.852 120 T HN 0.341 nan 8.240 nan 0.000 0.485 121 K N 0.434 120.848 120.400 0.023 0.000 2.418 121 K HA 0.145 4.466 4.320 0.002 0.000 0.195 121 K C 1.904 178.482 176.600 -0.036 0.000 1.035 121 K CA 0.442 56.725 56.287 -0.006 0.000 1.003 121 K CB 0.165 32.661 32.500 -0.007 0.000 0.793 121 K HN 0.202 nan 8.250 nan 0.000 0.494 122 K N -0.625 119.749 120.400 -0.045 0.000 2.619 122 K HA 0.087 4.408 4.320 0.002 0.000 0.201 122 K C -0.619 175.705 176.600 -0.461 0.000 1.090 122 K CA 0.056 56.208 56.287 -0.226 0.000 1.063 122 K CB 0.723 33.063 32.500 -0.266 0.000 0.810 122 K HN 0.032 nan 8.250 nan 0.000 0.506 123 Y N -2.426 117.856 120.300 -0.031 0.000 2.633 123 Y HA 0.089 4.640 4.550 0.002 0.000 0.298 123 Y C 0.888 176.766 175.900 -0.037 0.000 0.951 123 Y CA -0.213 57.865 58.100 -0.035 0.000 1.079 123 Y CB 0.781 39.213 38.460 -0.048 0.000 1.430 123 Y HN 0.149 nan 8.280 nan 0.000 0.590 124 c N 1.009 119.664 118.600 0.091 0.000 3.512 124 c HA 0.235 4.806 4.570 0.002 0.000 0.276 124 c C 0.480 174.568 174.090 -0.003 0.000 1.592 124 c CA -0.779 55.567 56.329 0.028 0.000 1.803 124 c CB -1.113 41.380 42.510 -0.027 0.000 2.996 124 c HN 0.191 nan 8.230 nan 0.000 0.590 125 K N 1.859 122.258 120.400 -0.002 0.000 2.382 125 K HA 0.527 4.848 4.320 0.002 0.000 0.275 125 K C 0.554 177.157 176.600 0.004 0.000 1.009 125 K CA 0.970 57.252 56.287 -0.009 0.000 0.970 125 K CB 0.468 32.958 32.500 -0.017 0.000 0.934 125 K HN 0.459 nan 8.250 nan 0.000 0.479 126 G N 1.259 110.063 108.800 0.006 0.000 2.343 126 G HA2 -0.111 3.850 3.960 0.002 0.000 0.562 126 G HA3 -0.111 3.850 3.960 0.002 0.000 0.562 126 G C -1.518 173.402 174.900 0.034 0.000 1.269 126 G CA -0.897 44.215 45.100 0.021 0.000 1.011 126 G HN 0.643 nan 8.290 nan 0.000 0.498 127 E N -0.421 119.809 120.200 0.050 0.000 2.227 127 E HA 0.560 4.911 4.350 0.002 0.000 0.268 127 E C 0.309 176.979 176.600 0.118 0.000 0.990 127 E CA -0.291 56.152 56.400 0.071 0.000 0.856 127 E CB 1.788 31.521 29.700 0.055 0.000 1.159 127 E HN 0.556 nan 8.360 nan 0.000 0.401 128 S N 0.474 116.269 115.700 0.158 0.000 2.579 128 S HA -0.069 4.402 4.470 0.002 0.000 0.275 128 S C 0.740 175.399 174.600 0.099 0.000 1.345 128 S CA -0.248 58.078 58.200 0.210 0.000 1.031 128 S CB 0.783 64.117 63.200 0.224 0.000 0.892 128 S HN 0.567 nan 8.310 nan 0.000 0.529 129 D N 1.619 122.052 120.400 0.055 0.000 2.149 129 D HA -0.001 4.640 4.640 0.002 0.000 0.201 129 D C 0.284 176.588 176.300 0.006 0.000 0.972 129 D CA 1.182 55.193 54.000 0.019 0.000 0.835 129 D CB 0.101 40.896 40.800 -0.009 0.000 0.966 129 D HN 0.732 nan 8.370 nan 0.000 0.476 130 K N -0.193 120.202 120.400 -0.009 0.000 2.443 130 K HA 0.518 4.839 4.320 0.002 0.000 0.252 130 K C 0.085 176.689 176.600 0.008 0.000 0.933 130 K CA -0.643 55.640 56.287 -0.006 0.000 0.792 130 K CB 1.967 34.452 32.500 -0.024 0.000 1.185 130 K HN 0.229 nan 8.250 nan 0.000 0.425 131 c N 0.000 118.612 118.600 0.019 0.000 2.653 131 c HA 0.000 4.571 4.570 0.002 0.000 0.325 131 c CA 0.000 56.348 56.329 0.032 0.000 1.963 131 c CB 0.000 42.527 42.510 0.028 0.000 2.134 131 c HN 0.000 nan 8.230 nan 0.000 0.568