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 1gp7_1_C DATA FIRST_RESID 1 DATA SEQUENCE HLIQFGNMIQ cTVPGFLSWI KYADYGcYcG AGGSGTPVDK LDRccQVHDN DATA SEQUENCE cYTQAQKLPA cSSIMDSPYV KIYSYDcSER TVTcKADNDE cAAFIcNcDR DATA SEQUENCE VAAHcFAASP YNNNNYNIDT TTRc 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.343 175.328 0.025 0.000 0.993 1 H CA 0.000 55.975 56.048 -0.122 0.000 1.023 1 H CB 0.000 29.669 29.762 -0.155 0.000 1.292 2 L N 4.407 125.701 121.223 0.118 0.000 2.129 2 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 2 L C 2.522 179.584 176.870 0.319 0.000 1.087 2 L CA 1.660 56.688 54.840 0.313 0.000 0.757 2 L CB -0.651 41.541 42.059 0.222 0.000 0.896 2 L HN 0.683 nan 8.230 nan 0.000 0.434 3 I N -1.308 119.531 120.570 0.448 0.000 2.286 3 I HA -0.333 3.837 4.170 -0.000 0.000 0.248 3 I C 2.354 178.513 176.117 0.071 0.000 1.115 3 I CA 1.085 62.460 61.300 0.126 0.000 1.392 3 I CB -0.231 37.745 38.000 -0.039 0.000 1.065 3 I HN 0.422 nan 8.210 nan 0.000 0.418 4 Q N -0.009 119.850 119.800 0.099 0.000 2.123 4 Q HA -0.193 4.147 4.340 -0.000 0.000 0.199 4 Q C 2.227 178.278 176.000 0.086 0.000 0.966 4 Q CA 1.462 57.294 55.803 0.048 0.000 0.845 4 Q CB -0.260 28.404 28.738 -0.124 0.000 0.907 4 Q HN 0.535 nan 8.270 nan 0.000 0.439 5 F N 1.311 121.282 119.950 0.035 0.000 2.134 5 F HA -0.164 4.363 4.527 0.000 0.000 0.299 5 F C 2.049 177.844 175.800 -0.009 0.000 1.097 5 F CA 1.069 59.087 58.000 0.031 0.000 1.264 5 F CB -0.135 38.944 39.000 0.132 0.000 1.001 5 F HN 0.089 nan 8.300 nan 0.000 0.479 6 G N 0.102 108.857 108.800 -0.076 0.000 2.418 6 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.217 6 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.217 6 G C 1.232 176.078 174.900 -0.091 0.000 1.158 6 G CA 1.176 46.178 45.100 -0.163 0.000 0.771 6 G HN 0.470 nan 8.290 nan 0.000 0.545 7 N N -0.155 118.532 118.700 -0.023 0.000 2.244 7 N HA 0.010 4.750 4.740 -0.000 0.000 0.183 7 N C 2.316 177.841 175.510 0.025 0.000 1.016 7 N CA 0.697 53.773 53.050 0.045 0.000 0.866 7 N CB -0.149 38.431 38.487 0.156 0.000 0.980 7 N HN 0.266 nan 8.380 nan 0.000 0.430 8 M N 0.510 120.072 119.600 -0.064 0.000 2.117 8 M HA -0.121 4.359 4.480 -0.000 0.000 0.262 8 M C 1.927 178.134 176.300 -0.155 0.000 1.065 8 M CA 1.366 56.603 55.300 -0.105 0.000 1.114 8 M CB -0.370 32.143 32.600 -0.144 0.000 1.361 8 M HN 0.177 nan 8.290 nan 0.000 0.408 9 I N -0.233 120.197 120.570 -0.233 0.000 2.286 9 I HA -0.286 3.884 4.170 -0.000 0.000 0.248 9 I C 2.415 178.438 176.117 -0.156 0.000 1.115 9 I CA 1.191 62.331 61.300 -0.266 0.000 1.392 9 I CB -0.456 37.346 38.000 -0.330 0.000 1.065 9 I HN 0.312 nan 8.210 nan 0.000 0.418 10 Q N -0.120 119.631 119.800 -0.081 0.000 2.291 10 Q HA -0.167 4.173 4.340 -0.000 0.000 0.205 10 Q C 2.237 178.217 176.000 -0.034 0.000 0.970 10 Q CA 1.164 56.946 55.803 -0.036 0.000 0.876 10 Q CB -0.452 28.294 28.738 0.014 0.000 0.935 10 Q HN 0.597 nan 8.270 nan 0.000 0.455 11 c N -0.755 117.824 118.600 -0.034 0.000 2.486 11 c HA -0.019 4.551 4.570 -0.000 0.000 0.279 11 c C 2.523 176.578 174.090 -0.059 0.000 1.302 11 c CA 1.665 57.985 56.329 -0.015 0.000 1.720 11 c CB -0.903 41.626 42.510 0.031 0.000 2.030 11 c HN 0.724 nan 8.230 nan 0.000 0.490 12 T N -2.035 112.441 114.554 -0.129 0.000 3.040 12 T HA 0.190 4.540 4.350 -0.000 0.000 0.252 12 T C 0.414 175.053 174.700 -0.101 0.000 1.064 12 T CA 0.403 62.415 62.100 -0.147 0.000 1.110 12 T CB -0.211 68.476 68.868 -0.301 0.000 0.921 12 T HN 0.187 nan 8.240 nan 0.000 0.480 13 V N 4.943 124.790 119.914 -0.111 0.000 2.293 13 V HA 0.376 4.496 4.120 -0.000 0.000 0.275 13 V C -2.420 173.618 176.094 -0.095 0.000 1.021 13 V CA -2.401 59.844 62.300 -0.091 0.000 0.815 13 V CB 1.083 32.839 31.823 -0.112 0.000 1.025 13 V HN 0.307 nan 8.190 nan 0.000 0.448 14 P HA 0.261 nan 4.420 nan 0.000 0.260 14 P C 0.178 177.365 177.300 -0.188 0.000 1.207 14 P CA 0.911 63.951 63.100 -0.099 0.000 0.780 14 P CB 1.006 32.665 31.700 -0.069 0.000 0.789 15 G N 2.184 110.848 108.800 -0.226 0.000 2.489 15 G HA2 0.431 4.391 3.960 -0.000 0.000 0.305 15 G HA3 0.431 4.391 3.960 -0.000 0.000 0.305 15 G C -0.444 174.251 174.900 -0.341 0.000 1.311 15 G CA -0.839 43.970 45.100 -0.484 0.000 0.813 15 G HN 0.250 nan 8.290 nan 0.000 0.480 16 F N -0.769 119.169 119.950 -0.020 0.000 2.335 16 F HA 0.555 5.082 4.527 -0.000 0.000 0.249 16 F C 1.524 177.340 175.800 0.027 0.000 1.162 16 F CA -0.082 57.913 58.000 -0.007 0.000 1.015 16 F CB -0.417 38.560 39.000 -0.038 0.000 1.054 16 F HN 0.163 nan 8.300 nan 0.000 0.587 17 L N 1.801 123.392 121.223 0.613 0.000 3.064 17 L HA 0.257 4.597 4.340 -0.000 0.000 0.233 17 L C 0.925 177.911 176.870 0.193 0.000 1.333 17 L CA -0.329 54.716 54.840 0.342 0.000 1.140 17 L CB -0.478 41.688 42.059 0.180 0.000 1.519 17 L HN 0.527 nan 8.230 nan 0.000 0.493 18 S N -0.690 115.060 115.700 0.084 0.000 3.150 18 S HA -0.087 4.383 4.470 -0.000 0.000 0.252 18 S C 1.092 175.836 174.600 0.239 0.000 1.061 18 S CA -0.372 57.825 58.200 -0.004 0.000 1.201 18 S CB -0.618 62.500 63.200 -0.137 0.000 0.905 18 S HN 0.755 nan 8.310 nan 0.000 0.498 19 W N -0.514 120.871 121.300 0.142 0.000 3.063 19 W HA 0.326 4.986 4.660 0.000 0.000 0.246 19 W C 0.996 177.618 176.519 0.171 0.000 1.145 19 W CA -0.361 57.066 57.345 0.137 0.000 1.510 19 W CB -0.631 28.864 29.460 0.057 0.000 0.904 19 W HN 0.374 nan 8.180 nan 0.000 0.679 20 I N 2.948 122.966 120.570 -0.920 0.000 2.493 20 I HA -0.168 4.002 4.170 -0.000 0.000 0.254 20 I C 2.108 178.086 176.117 -0.232 0.000 1.160 20 I CA 1.472 62.231 61.300 -0.902 0.000 1.445 20 I CB -0.172 37.234 38.000 -0.990 0.000 1.086 20 I HN -0.274 nan 8.210 nan 0.000 0.433 21 K N -0.602 119.659 120.400 -0.232 0.000 2.432 21 K HA -0.011 4.309 4.320 -0.000 0.000 0.196 21 K C 0.926 177.429 176.600 -0.162 0.000 1.038 21 K CA 0.988 57.102 56.287 -0.288 0.000 0.986 21 K CB -0.192 31.915 32.500 -0.655 0.000 0.782 21 K HN 0.433 nan 8.250 nan 0.000 0.485 22 Y N -0.961 119.372 120.300 0.055 0.000 2.481 22 Y HA 0.260 4.810 4.550 -0.000 0.000 0.247 22 Y C 1.697 177.664 175.900 0.112 0.000 1.151 22 Y CA -0.088 57.988 58.100 -0.040 0.000 1.238 22 Y CB 0.579 38.897 38.460 -0.237 0.000 1.179 22 Y HN -0.039 nan 8.280 nan 0.000 0.524 23 A N -0.761 122.244 122.820 0.308 0.000 2.115 23 A HA 0.061 4.381 4.320 -0.000 0.000 0.211 23 A C 0.125 177.865 177.584 0.260 0.000 1.169 23 A CA 0.914 53.154 52.037 0.339 0.000 0.787 23 A CB 0.206 19.450 19.000 0.406 0.000 0.858 23 A HN 0.205 nan 8.150 nan 0.000 0.474 24 D N -1.180 119.362 120.400 0.238 0.000 2.468 24 D HA 0.420 5.060 4.640 -0.000 0.000 0.272 24 D C -1.539 174.834 176.300 0.122 0.000 1.221 24 D CA -0.212 53.856 54.000 0.113 0.000 0.860 24 D CB 0.098 40.884 40.800 -0.024 0.000 1.190 24 D HN 0.182 nan 8.370 nan 0.000 0.509 25 Y N 1.988 122.298 120.300 0.018 0.000 2.504 25 Y HA 0.526 5.076 4.550 -0.000 0.000 0.344 25 Y C 0.661 176.546 175.900 -0.025 0.000 1.023 25 Y CA 0.366 58.455 58.100 -0.017 0.000 1.020 25 Y CB 1.649 40.092 38.460 -0.028 0.000 1.282 25 Y HN 0.466 nan 8.280 nan 0.000 0.454 26 G N 2.150 110.771 108.800 -0.298 0.000 2.622 26 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.272 26 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.272 26 G C 0.651 175.539 174.900 -0.020 0.000 1.308 26 G CA -0.002 45.033 45.100 -0.108 0.000 0.919 26 G HN 1.049 nan 8.290 nan 0.000 0.565 27 c N -1.087 117.536 118.600 0.037 0.000 2.594 27 c HA 0.365 4.935 4.570 -0.000 0.000 0.265 27 c C 1.991 175.907 174.090 -0.290 0.000 1.351 27 c CA 1.311 57.571 56.329 -0.116 0.000 1.744 27 c CB -1.279 41.150 42.510 -0.134 0.000 1.890 27 c HN 0.504 nan 8.230 nan 0.000 0.551 28 Y N -1.360 118.998 120.300 0.096 0.000 2.526 28 Y HA 0.202 4.752 4.550 -0.000 0.000 0.265 28 Y C 1.562 177.561 175.900 0.164 0.000 1.092 28 Y CA -0.187 57.987 58.100 0.123 0.000 1.277 28 Y CB -0.198 38.338 38.460 0.127 0.000 1.228 28 Y HN 0.074 nan 8.280 nan 0.000 0.507 29 c N 2.682 121.473 118.600 0.318 0.000 2.459 29 c HA 0.655 5.225 4.570 -0.000 0.000 0.358 29 c C 1.017 175.251 174.090 0.240 0.000 1.162 29 c CA 0.042 56.551 56.329 0.300 0.000 1.559 29 c CB -1.784 40.895 42.510 0.282 0.000 2.132 29 c HN 0.664 nan 8.230 nan 0.000 0.536 30 G N 1.881 110.824 108.800 0.238 0.000 2.334 30 G HA2 0.505 4.465 3.960 -0.000 0.000 0.566 30 G HA3 0.505 4.465 3.960 -0.000 0.000 0.566 30 G C -0.416 174.573 174.900 0.149 0.000 1.413 30 G CA -0.457 44.756 45.100 0.188 0.000 0.993 30 G HN 1.343 nan 8.290 nan 0.000 0.642 31 A N 0.101 122.994 122.820 0.122 0.000 2.610 31 A HA 0.540 4.860 4.320 -0.000 0.000 0.250 31 A C 2.158 179.779 177.584 0.061 0.000 0.978 31 A CA 2.693 54.782 52.037 0.088 0.000 0.827 31 A CB -0.758 18.273 19.000 0.053 0.000 0.867 31 A HN 2.917 nan 8.150 nan 0.000 0.495 32 G N 1.574 110.421 108.800 0.078 0.000 2.682 32 G HA2 0.453 4.413 3.960 -0.000 0.000 0.256 32 G HA3 0.453 4.413 3.960 -0.000 0.000 0.256 32 G C 0.723 175.622 174.900 -0.002 0.000 1.333 32 G CA 0.190 45.319 45.100 0.047 0.000 0.904 32 G HN 3.021 nan 8.290 nan 0.000 0.569 33 G N -2.123 106.616 108.800 -0.102 0.000 2.498 33 G HA2 0.820 4.780 3.960 -0.000 0.000 0.301 33 G HA3 0.820 4.780 3.960 -0.000 0.000 0.301 33 G C -0.578 174.050 174.900 -0.454 0.000 1.577 33 G CA 0.989 45.828 45.100 -0.435 0.000 0.868 33 G HN 2.674 nan 8.290 nan 0.000 0.599 34 S N -0.105 115.163 115.700 -0.720 0.000 2.615 34 S HA 0.982 5.452 4.470 -0.000 0.000 0.268 34 S C 0.545 175.040 174.600 -0.174 0.000 1.146 34 S CA 0.385 58.428 58.200 -0.260 0.000 0.818 34 S CB 1.265 64.392 63.200 -0.122 0.000 1.111 34 S HN 2.913 nan 8.310 nan 0.000 0.465 35 G N 0.623 109.445 108.800 0.037 0.000 2.593 35 G HA2 0.006 3.966 3.960 -0.000 0.000 0.237 35 G HA3 0.006 3.966 3.960 -0.000 0.000 0.237 35 G C -0.319 174.708 174.900 0.212 0.000 1.312 35 G CA -0.170 44.979 45.100 0.082 0.000 0.896 35 G HN 1.672 nan 8.290 nan 0.000 0.574 36 T N 3.235 117.887 114.554 0.163 0.000 2.795 36 T HA 0.597 4.947 4.350 -0.000 0.000 0.282 36 T C -2.342 172.489 174.700 0.218 0.000 0.980 36 T CA -0.543 61.661 62.100 0.173 0.000 1.012 36 T CB 1.741 70.663 68.868 0.089 0.000 0.936 36 T HN 0.523 nan 8.240 nan 0.000 0.457 37 P HA 0.014 nan 4.420 nan 0.000 0.263 37 P C 1.318 178.695 177.300 0.128 0.000 1.195 37 P CA -0.247 62.981 63.100 0.212 0.000 0.762 37 P CB 0.380 32.120 31.700 0.066 0.000 0.799 38 V N 0.486 120.470 119.914 0.116 0.000 2.490 38 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 38 V C 0.605 176.732 176.094 0.054 0.000 1.061 38 V CA 1.955 64.285 62.300 0.051 0.000 1.064 38 V CB -1.114 30.700 31.823 -0.015 0.000 0.670 38 V HN 0.618 nan 8.190 nan 0.000 0.461 39 D N -2.106 118.349 120.400 0.092 0.000 2.851 39 D HA 0.153 4.793 4.640 -0.000 0.000 0.339 39 D C 0.803 177.157 176.300 0.090 0.000 1.347 39 D CA -0.162 53.889 54.000 0.084 0.000 0.888 39 D CB 1.175 42.029 40.800 0.089 0.000 1.431 39 D HN -0.048 nan 8.370 nan 0.000 0.509 40 K N -0.841 119.602 120.400 0.072 0.000 2.063 40 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 40 K C 1.930 178.577 176.600 0.078 0.000 1.048 40 K CA 1.367 57.693 56.287 0.065 0.000 0.928 40 K CB -0.262 32.271 32.500 0.056 0.000 0.713 40 K HN 0.290 nan 8.250 nan 0.000 0.442 41 L N 1.781 123.040 121.223 0.060 0.000 2.017 41 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 41 L C 1.858 178.766 176.870 0.065 0.000 1.073 41 L CA 2.107 56.946 54.840 -0.003 0.000 0.745 41 L CB -0.830 41.062 42.059 -0.280 0.000 0.894 41 L HN 0.262 nan 8.230 nan 0.000 0.432 42 D N -0.801 119.699 120.400 0.166 0.000 2.149 42 D HA -0.217 4.423 4.640 -0.000 0.000 0.198 42 D C 2.235 178.632 176.300 0.161 0.000 0.990 42 D CA 0.693 54.843 54.000 0.250 0.000 0.839 42 D CB -0.063 40.908 40.800 0.286 0.000 0.948 42 D HN 0.073 nan 8.370 nan 0.000 0.460 43 R N 0.145 120.700 120.500 0.092 0.000 2.096 43 R HA -0.060 4.280 4.340 -0.000 0.000 0.235 43 R C 2.379 178.704 176.300 0.040 0.000 1.127 43 R CA 0.649 56.757 56.100 0.013 0.000 0.968 43 R CB -1.264 29.048 30.300 0.020 0.000 0.861 43 R HN 0.319 nan 8.270 nan 0.000 0.440 44 c N -0.681 118.000 118.600 0.134 0.000 2.413 44 c HA -0.154 4.416 4.570 -0.000 0.000 0.276 44 c C 2.958 177.186 174.090 0.231 0.000 1.248 44 c CA 0.780 57.229 56.329 0.200 0.000 1.742 44 c CB -1.142 41.611 42.510 0.406 0.000 2.017 44 c HN 0.542 nan 8.230 nan 0.000 0.481 45 c N -0.249 118.534 118.600 0.305 0.000 2.440 45 c HA -0.134 4.436 4.570 -0.000 0.000 0.278 45 c C 2.753 176.961 174.090 0.198 0.000 1.295 45 c CA 1.049 57.573 56.329 0.325 0.000 1.738 45 c CB -1.583 41.155 42.510 0.380 0.000 1.987 45 c HN 0.697 nan 8.230 nan 0.000 0.492 46 Q N 0.860 120.649 119.800 -0.019 0.000 2.050 46 Q HA -0.182 4.158 4.340 -0.000 0.000 0.202 46 Q C 2.186 178.117 176.000 -0.115 0.000 0.980 46 Q CA 2.022 57.622 55.803 -0.338 0.000 0.840 46 Q CB -0.055 28.203 28.738 -0.799 0.000 0.898 46 Q HN 0.522 nan 8.270 nan 0.000 0.424 47 V N 0.779 120.655 119.914 -0.063 0.000 2.343 47 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 47 V C 2.456 178.538 176.094 -0.020 0.000 1.051 47 V CA 2.188 64.467 62.300 -0.036 0.000 1.036 47 V CB -0.959 30.849 31.823 -0.025 0.000 0.654 47 V HN 0.576 nan 8.190 nan 0.000 0.451 48 H N 0.003 119.008 119.070 -0.110 0.000 2.387 48 H HA -0.188 4.368 4.556 -0.000 0.000 0.299 48 H C 2.124 177.301 175.328 -0.251 0.000 1.099 48 H CA 2.016 57.925 56.048 -0.232 0.000 1.315 48 H CB 0.089 29.692 29.762 -0.264 0.000 1.380 48 H HN 0.429 nan 8.280 nan 0.000 0.513 49 D N 0.314 120.674 120.400 -0.067 0.000 2.084 49 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 49 D C 2.010 178.314 176.300 0.005 0.000 0.990 49 D CA 0.830 54.819 54.000 -0.018 0.000 0.826 49 D CB -0.413 40.489 40.800 0.169 0.000 0.971 49 D HN 0.393 nan 8.370 nan 0.000 0.453 50 N N 0.329 119.038 118.700 0.016 0.000 2.069 50 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 50 N C 2.020 177.562 175.510 0.053 0.000 1.031 50 N CA 0.664 53.736 53.050 0.037 0.000 0.852 50 N CB -1.055 37.444 38.487 0.019 0.000 1.018 50 N HN 0.236 nan 8.380 nan 0.000 0.423 51 c N 0.505 119.107 118.600 0.004 0.000 2.401 51 c HA -0.164 4.406 4.570 -0.000 0.000 0.276 51 c C 2.480 176.694 174.090 0.208 0.000 1.233 51 c CA 0.489 56.849 56.329 0.051 0.000 1.753 51 c CB -1.412 41.024 42.510 -0.123 0.000 2.029 51 c HN 0.368 nan 8.230 nan 0.000 0.478 52 Y N 0.954 121.146 120.300 -0.180 0.000 2.242 52 Y HA -0.089 4.461 4.550 -0.000 0.000 0.291 52 Y C 2.848 178.696 175.900 -0.086 0.000 1.137 52 Y CA 1.950 59.930 58.100 -0.200 0.000 1.181 52 Y CB -1.331 36.931 38.460 -0.331 0.000 0.989 52 Y HN 0.338 nan 8.280 nan 0.000 0.527 53 T N -0.335 114.297 114.554 0.130 0.000 2.821 53 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 53 T C 1.820 176.541 174.700 0.035 0.000 1.046 53 T CA 1.408 63.554 62.100 0.076 0.000 1.139 53 T CB -0.149 68.768 68.868 0.080 0.000 0.871 53 T HN 0.411 nan 8.240 nan 0.000 0.454 54 Q N 0.362 120.205 119.800 0.073 0.000 2.167 54 Q HA 0.066 4.406 4.340 -0.000 0.000 0.202 54 Q C 2.671 178.557 176.000 -0.190 0.000 0.970 54 Q CA 1.168 56.977 55.803 0.010 0.000 0.855 54 Q CB -0.218 28.632 28.738 0.186 0.000 0.911 54 Q HN 0.539 nan 8.270 nan 0.000 0.438 55 A N 0.902 123.674 122.820 -0.081 0.000 1.930 55 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 55 A C 1.898 179.351 177.584 -0.217 0.000 1.175 55 A CA 1.230 53.121 52.037 -0.245 0.000 0.627 55 A CB -0.322 18.661 19.000 -0.028 0.000 0.815 55 A HN 0.323 nan 8.150 nan 0.000 0.443 56 Q N -0.562 119.155 119.800 -0.137 0.000 2.224 56 Q HA -0.096 4.244 4.340 -0.000 0.000 0.203 56 Q C 1.639 177.580 176.000 -0.098 0.000 0.970 56 Q CA 1.115 56.858 55.803 -0.100 0.000 0.865 56 Q CB -0.013 28.698 28.738 -0.046 0.000 0.922 56 Q HN 0.472 nan 8.270 nan 0.000 0.445 57 K N 0.202 120.532 120.400 -0.116 0.000 2.211 57 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 57 K C 0.561 177.070 176.600 -0.151 0.000 1.052 57 K CA -0.030 56.193 56.287 -0.107 0.000 0.973 57 K CB -0.207 32.240 32.500 -0.088 0.000 0.766 57 K HN 0.118 nan 8.250 nan 0.000 0.466 58 L N 4.891 125.967 121.223 -0.246 0.000 2.628 58 L HA -0.031 4.309 4.340 -0.000 0.000 0.274 58 L C -1.381 175.379 176.870 -0.183 0.000 1.209 58 L CA -0.627 54.039 54.840 -0.291 0.000 0.930 58 L CB 0.371 42.128 42.059 -0.504 0.000 1.183 58 L HN -0.012 nan 8.230 nan 0.000 0.492 59 P HA -0.238 nan 4.420 nan 0.000 0.216 59 P C 1.122 178.371 177.300 -0.084 0.000 1.150 59 P CA 1.838 64.883 63.100 -0.092 0.000 0.843 59 P CB 0.042 31.699 31.700 -0.073 0.000 0.787 60 A N -0.517 122.244 122.820 -0.098 0.000 2.076 60 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 60 A C 2.140 179.684 177.584 -0.068 0.000 1.160 60 A CA 1.468 53.461 52.037 -0.073 0.000 0.653 60 A CB -1.595 17.362 19.000 -0.070 0.000 0.801 60 A HN 0.307 nan 8.150 nan 0.000 0.455 61 c N -0.136 118.408 118.600 -0.092 0.000 2.625 61 c HA 0.316 4.886 4.570 -0.000 0.000 0.285 61 c C 1.403 175.458 174.090 -0.058 0.000 1.279 61 c CA 0.285 56.568 56.329 -0.076 0.000 1.698 61 c CB -1.674 40.773 42.510 -0.105 0.000 1.821 61 c HN 0.640 nan 8.230 nan 0.000 0.600 62 S N 0.515 116.184 115.700 -0.052 0.000 3.419 62 S HA -0.245 4.225 4.470 -0.000 0.000 0.350 62 S C 0.805 175.383 174.600 -0.035 0.000 1.128 62 S CA 0.826 59.003 58.200 -0.038 0.000 0.999 62 S CB -1.587 61.598 63.200 -0.026 0.000 0.923 62 S HN 0.857 nan 8.310 nan 0.000 0.522 63 S N -1.171 114.502 115.700 -0.045 0.000 3.521 63 S HA -0.218 4.252 4.470 -0.000 0.000 0.328 63 S C 0.262 174.847 174.600 -0.025 0.000 1.165 63 S CA 1.104 59.282 58.200 -0.037 0.000 0.941 63 S CB -1.226 61.958 63.200 -0.027 0.000 0.951 63 S HN 0.761 nan 8.310 nan 0.000 0.539 64 I N 2.184 122.737 120.570 -0.028 0.000 2.294 64 I HA 0.079 4.249 4.170 -0.000 0.000 0.295 64 I C 1.674 177.784 176.117 -0.012 0.000 1.098 64 I CA -0.579 60.712 61.300 -0.015 0.000 1.277 64 I CB 0.568 38.559 38.000 -0.015 0.000 1.434 64 I HN 0.206 nan 8.210 nan 0.000 0.498 65 M N 3.701 123.306 119.600 0.008 0.000 2.108 65 M HA -0.213 4.267 4.480 -0.000 0.000 0.257 65 M C 1.642 177.990 176.300 0.080 0.000 1.071 65 M CA 1.774 57.096 55.300 0.036 0.000 1.093 65 M CB -1.056 31.576 32.600 0.053 0.000 1.345 65 M HN 0.621 nan 8.290 nan 0.000 0.403 66 D N -0.975 119.483 120.400 0.096 0.000 2.336 66 D HA 0.029 4.669 4.640 -0.000 0.000 0.229 66 D C 1.410 177.754 176.300 0.072 0.000 1.061 66 D CA 0.287 54.404 54.000 0.195 0.000 0.875 66 D CB -0.482 40.397 40.800 0.130 0.000 0.904 66 D HN 0.116 nan 8.370 nan 0.000 0.525 67 S N 1.604 117.280 115.700 -0.039 0.000 2.359 67 S HA -0.104 4.366 4.470 -0.000 0.000 0.223 67 S C -0.574 173.887 174.600 -0.231 0.000 1.039 67 S CA 1.591 59.729 58.200 -0.104 0.000 1.042 67 S CB -0.964 62.174 63.200 -0.103 0.000 0.915 67 S HN 0.435 nan 8.310 nan 0.000 0.439 68 P HA -0.091 nan 4.420 nan 0.000 0.225 68 P C 0.418 177.210 177.300 -0.846 0.000 1.148 68 P CA 1.202 63.771 63.100 -0.886 0.000 0.779 68 P CB -0.145 30.619 31.700 -1.560 0.000 0.780 69 Y N 0.001 120.132 120.300 -0.281 0.000 2.389 69 Y HA 0.005 4.555 4.550 -0.000 0.000 0.292 69 Y C 2.462 178.164 175.900 -0.330 0.000 1.117 69 Y CA 0.795 58.786 58.100 -0.182 0.000 1.195 69 Y CB -0.714 37.689 38.460 -0.095 0.000 1.076 69 Y HN -0.162 nan 8.280 nan 0.000 0.548 70 V N -2.418 117.421 119.914 -0.126 0.000 3.612 70 V HA 0.263 4.383 4.120 -0.000 0.000 0.268 70 V C 0.517 176.614 176.094 0.006 0.000 1.365 70 V CA -0.332 61.853 62.300 -0.192 0.000 1.044 70 V CB -0.156 31.637 31.823 -0.051 0.000 0.820 70 V HN -0.000 nan 8.190 nan 0.000 0.444 71 K N 2.385 122.773 120.400 -0.020 0.000 2.453 71 K HA 0.171 4.491 4.320 -0.000 0.000 0.280 71 K C -0.364 176.242 176.600 0.010 0.000 1.045 71 K CA 0.234 56.530 56.287 0.015 0.000 1.059 71 K CB -0.464 32.040 32.500 0.007 0.000 0.901 71 K HN 0.591 nan 8.250 nan 0.000 0.475 72 I N 7.240 127.816 120.570 0.010 0.000 2.337 72 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 72 I C -0.177 175.929 176.117 -0.019 0.000 1.046 72 I CA -0.814 60.441 61.300 -0.075 0.000 1.324 72 I CB -0.017 37.961 38.000 -0.037 0.000 1.409 72 I HN 0.624 nan 8.210 nan 0.000 0.494 73 Y N 3.737 124.103 120.300 0.110 0.000 2.631 73 Y HA 0.679 5.229 4.550 -0.000 0.000 0.328 73 Y C 0.039 176.033 175.900 0.156 0.000 1.118 73 Y CA -2.004 56.160 58.100 0.107 0.000 1.206 73 Y CB 0.689 39.203 38.460 0.089 0.000 1.337 73 Y HN 0.360 nan 8.280 nan 0.000 0.515 74 S N 1.412 117.379 115.700 0.444 0.000 2.474 74 S HA 0.625 5.095 4.470 -0.000 0.000 0.321 74 S C -1.372 173.446 174.600 0.364 0.000 1.080 74 S CA -0.467 57.919 58.200 0.311 0.000 1.106 74 S CB -0.649 62.639 63.200 0.147 0.000 0.984 74 S HN 0.732 nan 8.310 nan 0.000 0.464 75 Y N 1.821 122.242 120.300 0.201 0.000 2.669 75 Y HA 0.867 5.417 4.550 -0.000 0.000 0.335 75 Y C -1.018 174.936 175.900 0.090 0.000 1.116 75 Y CA -1.400 56.778 58.100 0.130 0.000 1.081 75 Y CB 0.796 39.356 38.460 0.167 0.000 1.297 75 Y HN 0.505 nan 8.280 nan 0.000 0.484 76 D N -0.133 120.274 120.400 0.012 0.000 2.732 76 D HA 0.494 5.134 4.640 -0.000 0.000 0.229 76 D C -1.912 174.430 176.300 0.070 0.000 1.152 76 D CA -0.313 53.627 54.000 -0.100 0.000 0.854 76 D CB 2.224 43.007 40.800 -0.029 0.000 1.590 76 D HN 1.004 nan 8.370 nan 0.000 0.468 77 c N 3.124 121.733 118.600 0.015 0.000 2.396 77 c HA 0.908 5.478 4.570 -0.000 0.000 0.321 77 c C -1.502 172.614 174.090 0.043 0.000 1.233 77 c CA -0.092 56.291 56.329 0.091 0.000 1.440 77 c CB -0.337 42.252 42.510 0.132 0.000 2.110 77 c HN 0.627 nan 8.230 nan 0.000 0.473 78 S N 3.434 119.166 115.700 0.053 0.000 2.584 78 S HA 0.574 5.044 4.470 -0.000 0.000 0.280 78 S C -0.731 173.894 174.600 0.040 0.000 1.162 78 S CA -0.328 57.892 58.200 0.034 0.000 0.951 78 S CB 1.260 64.472 63.200 0.021 0.000 1.108 78 S HN 1.149 nan 8.310 nan 0.000 0.464 79 E N 1.548 121.767 120.200 0.031 0.000 2.340 79 E HA -0.198 4.152 4.350 -0.000 0.000 0.240 79 E C 0.066 176.694 176.600 0.046 0.000 1.154 79 E CA 1.036 57.455 56.400 0.031 0.000 0.717 79 E CB -1.743 27.974 29.700 0.027 0.000 1.250 79 E HN 0.845 nan 8.360 nan 0.000 0.386 80 R N -1.917 118.609 120.500 0.044 0.000 3.741 80 R HA -0.212 4.128 4.340 -0.000 0.000 0.292 80 R C -0.489 175.875 176.300 0.106 0.000 1.176 80 R CA 1.519 57.647 56.100 0.046 0.000 0.794 80 R CB -2.199 28.122 30.300 0.035 0.000 1.213 80 R HN 0.301 nan 8.270 nan 0.000 0.494 81 T N -0.006 114.627 114.554 0.132 0.000 2.841 81 T HA 0.546 4.896 4.350 -0.000 0.000 0.283 81 T C -0.113 174.717 174.700 0.217 0.000 1.000 81 T CA -0.620 61.623 62.100 0.238 0.000 0.977 81 T CB 2.622 71.569 68.868 0.133 0.000 0.979 81 T HN -0.057 nan 8.240 nan 0.000 0.446 82 V N 3.668 123.803 119.914 0.370 0.000 2.483 82 V HA 0.772 4.892 4.120 -0.000 0.000 0.295 82 V C 0.297 176.519 176.094 0.213 0.000 1.035 82 V CA -0.692 61.769 62.300 0.267 0.000 0.896 82 V CB 1.747 33.668 31.823 0.162 0.000 0.986 82 V HN 1.132 nan 8.190 nan 0.000 0.447 83 T N 0.643 115.299 114.554 0.170 0.000 2.909 83 T HA 0.467 4.816 4.350 -0.000 0.000 0.299 83 T C -0.744 174.022 174.700 0.111 0.000 1.073 83 T CA -0.622 61.536 62.100 0.097 0.000 0.999 83 T CB 1.297 70.201 68.868 0.061 0.000 1.098 83 T HN 0.552 nan 8.240 nan 0.000 0.477 84 c N 4.432 123.060 118.600 0.047 0.000 2.265 84 c HA 0.525 5.095 4.570 -0.000 0.000 0.332 84 c C 0.794 174.910 174.090 0.043 0.000 1.248 84 c CA -1.057 55.296 56.329 0.040 0.000 1.727 84 c CB -0.517 41.961 42.510 -0.054 0.000 2.348 84 c HN 0.786 nan 8.230 nan 0.000 0.519 85 K N 1.996 122.438 120.400 0.069 0.000 2.440 85 K HA 0.089 4.409 4.320 -0.000 0.000 0.270 85 K C 1.081 177.704 176.600 0.037 0.000 0.980 85 K CA 0.046 56.361 56.287 0.047 0.000 0.953 85 K CB 0.331 32.860 32.500 0.049 0.000 0.925 85 K HN 0.775 nan 8.250 nan 0.000 0.497 86 A N 1.649 124.485 122.820 0.026 0.000 2.119 86 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 86 A C 0.906 178.506 177.584 0.027 0.000 1.153 86 A CA 1.327 53.377 52.037 0.021 0.000 0.692 86 A CB -0.429 18.579 19.000 0.014 0.000 0.799 86 A HN 0.755 nan 8.150 nan 0.000 0.458 87 D N -0.442 119.977 120.400 0.032 0.000 2.332 87 D HA 0.020 4.660 4.640 -0.000 0.000 0.244 87 D C -0.033 176.295 176.300 0.046 0.000 1.136 87 D CA -0.104 53.916 54.000 0.033 0.000 0.884 87 D CB -0.967 39.850 40.800 0.029 0.000 0.906 87 D HN 0.454 nan 8.370 nan 0.000 0.520 88 N N 0.865 119.597 118.700 0.054 0.000 2.498 88 N HA 0.239 4.979 4.740 -0.000 0.000 0.287 88 N C -0.500 175.042 175.510 0.053 0.000 1.097 88 N CA -0.815 52.277 53.050 0.070 0.000 0.973 88 N CB 0.944 39.479 38.487 0.079 0.000 1.153 88 N HN 0.181 nan 8.380 nan 0.000 0.472 89 D N 0.019 120.452 120.400 0.055 0.000 2.383 89 D HA 0.036 4.676 4.640 -0.000 0.000 0.248 89 D C 0.730 177.056 176.300 0.043 0.000 1.170 89 D CA -0.251 53.773 54.000 0.040 0.000 0.977 89 D CB 0.576 41.395 40.800 0.033 0.000 1.120 89 D HN 0.441 nan 8.370 nan 0.000 0.481 90 E N -0.564 119.655 120.200 0.031 0.000 2.065 90 E HA -0.280 4.070 4.350 -0.000 0.000 0.201 90 E C 1.872 178.502 176.600 0.051 0.000 1.016 90 E CA 1.696 58.117 56.400 0.035 0.000 0.818 90 E CB -0.254 29.451 29.700 0.009 0.000 0.749 90 E HN 0.603 nan 8.360 nan 0.000 0.453 91 c N 0.316 118.932 118.600 0.026 0.000 2.432 91 c HA -0.083 4.487 4.570 -0.000 0.000 0.277 91 c C 2.925 177.063 174.090 0.080 0.000 1.249 91 c CA 1.294 57.637 56.329 0.024 0.000 1.725 91 c CB -1.028 41.475 42.510 -0.010 0.000 2.028 91 c HN 0.518 nan 8.230 nan 0.000 0.477 92 A N 0.449 123.320 122.820 0.085 0.000 1.908 92 A HA 0.069 4.389 4.320 -0.000 0.000 0.218 92 A C 2.490 180.139 177.584 0.108 0.000 1.181 92 A CA 2.388 54.507 52.037 0.137 0.000 0.627 92 A CB -1.215 17.877 19.000 0.152 0.000 0.818 92 A HN 0.909 nan 8.150 nan 0.000 0.445 93 A N -1.357 121.510 122.820 0.078 0.000 1.902 93 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 93 A C 2.065 179.650 177.584 0.002 0.000 1.181 93 A CA 1.609 53.662 52.037 0.025 0.000 0.623 93 A CB -0.692 18.333 19.000 0.040 0.000 0.818 93 A HN 0.667 nan 8.150 nan 0.000 0.443 94 F N 0.548 120.453 119.950 -0.076 0.000 2.113 94 F HA -0.115 4.412 4.527 -0.000 0.000 0.297 94 F C 1.971 177.696 175.800 -0.125 0.000 1.103 94 F CA 1.733 59.679 58.000 -0.090 0.000 1.248 94 F CB -0.176 38.778 39.000 -0.077 0.000 0.999 94 F HN 0.169 nan 8.300 nan 0.000 0.475 95 I N -0.760 119.864 120.570 0.091 0.000 2.226 95 I HA -0.347 3.823 4.170 -0.000 0.000 0.245 95 I C 2.785 178.754 176.117 -0.247 0.000 1.100 95 I CA 1.192 62.466 61.300 -0.044 0.000 1.374 95 I CB -0.793 37.216 38.000 0.014 0.000 1.057 95 I HN 0.380 nan 8.210 nan 0.000 0.413 96 c N 1.480 119.809 118.600 -0.451 0.000 2.425 96 c HA -0.150 4.420 4.570 -0.000 0.000 0.277 96 c C 2.703 176.475 174.090 -0.531 0.000 1.280 96 c CA 1.263 57.015 56.329 -0.962 0.000 1.744 96 c CB -1.320 40.692 42.510 -0.830 0.000 1.989 96 c HN 0.506 nan 8.230 nan 0.000 0.491 97 N N 0.025 118.498 118.700 -0.379 0.000 2.331 97 N HA -0.085 4.655 4.740 -0.000 0.000 0.180 97 N C 1.713 177.031 175.510 -0.319 0.000 1.019 97 N CA 1.591 54.449 53.050 -0.320 0.000 0.881 97 N CB -0.538 37.749 38.487 -0.333 0.000 0.972 97 N HN 0.591 nan 8.380 nan 0.000 0.435 98 c N 1.203 119.589 118.600 -0.357 0.000 2.432 98 c HA -0.091 4.479 4.570 -0.000 0.000 0.277 98 c C 2.262 176.257 174.090 -0.159 0.000 1.249 98 c CA 0.503 56.675 56.329 -0.262 0.000 1.725 98 c CB -0.728 41.685 42.510 -0.161 0.000 2.028 98 c HN 0.427 nan 8.230 nan 0.000 0.477 99 D N -0.027 120.256 120.400 -0.195 0.000 2.117 99 D HA -0.098 4.542 4.640 -0.000 0.000 0.198 99 D C 2.286 178.492 176.300 -0.157 0.000 0.982 99 D CA 0.789 54.623 54.000 -0.276 0.000 0.828 99 D CB -0.567 40.134 40.800 -0.165 0.000 0.967 99 D HN 0.453 nan 8.370 nan 0.000 0.464 100 R N 0.819 121.218 120.500 -0.168 0.000 2.094 100 R HA -0.140 4.200 4.340 -0.000 0.000 0.239 100 R C 2.103 178.399 176.300 -0.007 0.000 1.137 100 R CA 1.274 57.329 56.100 -0.075 0.000 0.943 100 R CB -0.372 29.885 30.300 -0.071 0.000 0.850 100 R HN 0.032 nan 8.270 nan 0.000 0.433 101 V N 0.960 120.832 119.914 -0.070 0.000 2.343 101 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 101 V C 2.510 178.537 176.094 -0.112 0.000 1.051 101 V CA 1.895 64.159 62.300 -0.059 0.000 1.036 101 V CB -0.734 31.029 31.823 -0.101 0.000 0.654 101 V HN 0.567 nan 8.190 nan 0.000 0.451 102 A N 0.053 122.746 122.820 -0.210 0.000 1.877 102 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 102 A C 2.454 179.597 177.584 -0.736 0.000 1.186 102 A CA 2.122 53.881 52.037 -0.463 0.000 0.620 102 A CB -0.883 17.754 19.000 -0.604 0.000 0.822 102 A HN 0.567 nan 8.150 nan 0.000 0.443 103 A N -1.175 121.377 122.820 -0.447 0.000 1.908 103 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 103 A C 2.089 179.436 177.584 -0.395 0.000 1.181 103 A CA 1.745 53.498 52.037 -0.473 0.000 0.627 103 A CB -0.961 17.846 19.000 -0.321 0.000 0.818 103 A HN 0.675 nan 8.150 nan 0.000 0.445 104 H N -1.643 117.324 119.070 -0.172 0.000 2.428 104 H HA -0.113 4.443 4.556 -0.000 0.000 0.296 104 H C 2.407 177.700 175.328 -0.058 0.000 1.062 104 H CA 1.274 57.267 56.048 -0.092 0.000 1.350 104 H CB -0.538 29.180 29.762 -0.073 0.000 1.403 104 H HN 0.608 nan 8.280 nan 0.000 0.533 105 c N 0.786 119.394 118.600 0.012 0.000 2.446 105 c HA -0.146 4.424 4.570 -0.000 0.000 0.277 105 c C 2.685 176.887 174.090 0.186 0.000 1.275 105 c CA 0.300 56.668 56.329 0.065 0.000 1.727 105 c CB -1.537 40.990 42.510 0.028 0.000 2.010 105 c HN 0.319 nan 8.230 nan 0.000 0.486 106 F N 1.906 121.812 119.950 -0.073 0.000 2.069 106 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 106 F C 2.699 178.454 175.800 -0.075 0.000 1.113 106 F CA 1.318 59.243 58.000 -0.124 0.000 1.214 106 F CB -1.759 36.995 39.000 -0.410 0.000 0.978 106 F HN 0.299 nan 8.300 nan 0.000 0.474 107 A N -0.232 122.648 122.820 0.101 0.000 1.978 107 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 107 A C 2.232 179.863 177.584 0.078 0.000 1.170 107 A CA 1.719 53.787 52.037 0.052 0.000 0.636 107 A CB -1.051 17.948 19.000 -0.001 0.000 0.810 107 A HN 0.273 nan 8.150 nan 0.000 0.448 108 A N -0.967 121.909 122.820 0.093 0.000 2.275 108 A HA 0.470 4.790 4.320 -0.000 0.000 0.212 108 A C 0.765 178.397 177.584 0.081 0.000 1.201 108 A CA 0.329 52.414 52.037 0.079 0.000 0.843 108 A CB -0.079 18.965 19.000 0.072 0.000 0.873 108 A HN 0.276 nan 8.150 nan 0.000 0.492 109 S N 1.801 117.563 115.700 0.103 0.000 2.482 109 S HA 0.566 5.036 4.470 -0.000 0.000 0.303 109 S C -2.715 171.942 174.600 0.094 0.000 1.091 109 S CA -1.048 57.207 58.200 0.092 0.000 1.057 109 S CB 1.581 64.840 63.200 0.098 0.000 1.031 109 S HN 0.328 nan 8.310 nan 0.000 0.485 110 P HA 0.129 nan 4.420 nan 0.000 0.271 110 P C -1.400 175.961 177.300 0.101 0.000 1.218 110 P CA -0.257 62.897 63.100 0.091 0.000 0.780 110 P CB 0.365 32.107 31.700 0.071 0.000 0.901 111 Y N 2.619 122.921 120.300 0.003 0.000 2.335 111 Y HA 0.303 4.853 4.550 -0.000 0.000 0.339 111 Y C 0.069 176.012 175.900 0.072 0.000 0.987 111 Y CA -0.698 57.389 58.100 -0.022 0.000 1.140 111 Y CB 0.780 39.170 38.460 -0.116 0.000 1.173 111 Y HN 0.281 nan 8.280 nan 0.000 0.486 112 N N 4.690 123.380 118.700 -0.017 0.000 2.437 112 N HA 0.106 4.846 4.740 -0.000 0.000 0.259 112 N C -0.035 175.503 175.510 0.047 0.000 0.983 112 N CA -0.063 53.025 53.050 0.063 0.000 0.937 112 N CB 0.601 39.106 38.487 0.030 0.000 1.122 112 N HN 0.884 nan 8.380 nan 0.000 0.499 113 N N 2.439 121.250 118.700 0.185 0.000 2.205 113 N HA -0.109 4.631 4.740 -0.000 0.000 0.186 113 N C 0.673 176.240 175.510 0.096 0.000 1.015 113 N CA 0.881 54.063 53.050 0.220 0.000 0.862 113 N CB 0.075 38.663 38.487 0.168 0.000 0.986 113 N HN 0.548 nan 8.380 nan 0.000 0.429 114 N N 0.602 119.309 118.700 0.012 0.000 2.550 114 N HA -0.044 4.696 4.740 -0.000 0.000 0.186 114 N C 0.138 175.564 175.510 -0.140 0.000 1.110 114 N CA 0.642 53.669 53.050 -0.039 0.000 0.912 114 N CB -0.142 38.325 38.487 -0.034 0.000 0.968 114 N HN 0.485 nan 8.380 nan 0.000 0.448 115 N N -0.490 118.043 118.700 -0.280 0.000 2.230 115 N HA -0.022 4.718 4.740 -0.000 0.000 0.202 115 N C -0.539 174.477 175.510 -0.824 0.000 1.119 115 N CA -0.270 52.421 53.050 -0.598 0.000 0.851 115 N CB 0.334 38.313 38.487 -0.846 0.000 0.990 115 N HN 0.145 nan 8.380 nan 0.000 0.497 116 Y N 2.174 122.183 120.300 -0.485 0.000 2.304 116 Y HA 0.113 4.663 4.550 -0.000 0.000 0.328 116 Y C 0.739 176.548 175.900 -0.151 0.000 1.123 116 Y CA -0.910 57.050 58.100 -0.233 0.000 1.218 116 Y CB 0.221 38.717 38.460 0.061 0.000 1.207 116 Y HN 0.148 nan 8.280 nan 0.000 0.495 117 N N 4.383 122.541 118.700 -0.903 0.000 2.699 117 N HA -0.261 4.479 4.740 -0.000 0.000 0.256 117 N C -0.956 174.330 175.510 -0.373 0.000 0.993 117 N CA 0.414 53.033 53.050 -0.717 0.000 0.759 117 N CB -0.831 37.066 38.487 -0.982 0.000 0.906 117 N HN 0.621 nan 8.380 nan 0.000 0.541 118 I N -1.778 118.618 120.570 -0.291 0.000 2.970 118 I HA 0.353 4.522 4.170 -0.000 0.000 0.310 118 I C 0.522 176.547 176.117 -0.154 0.000 1.010 118 I CA -0.638 60.542 61.300 -0.201 0.000 1.228 118 I CB 0.550 38.431 38.000 -0.198 0.000 1.433 118 I HN 0.002 nan 8.210 nan 0.000 0.573 119 D N 1.378 121.709 120.400 -0.116 0.000 2.422 119 D HA 0.148 4.788 4.640 -0.000 0.000 0.227 119 D C 1.272 177.521 176.300 -0.085 0.000 1.190 119 D CA 0.276 54.221 54.000 -0.091 0.000 0.905 119 D CB 0.566 41.323 40.800 -0.071 0.000 1.034 119 D HN 0.802 nan 8.370 nan 0.000 0.507 120 T N -0.381 114.119 114.554 -0.089 0.000 2.803 120 T HA -0.222 4.128 4.350 -0.000 0.000 0.269 120 T C 1.534 176.192 174.700 -0.070 0.000 1.052 120 T CA 1.387 63.435 62.100 -0.087 0.000 1.136 120 T CB -0.657 68.154 68.868 -0.094 0.000 0.864 120 T HN 0.399 nan 8.240 nan 0.000 0.467 121 T N -1.264 113.255 114.554 -0.059 0.000 3.500 121 T HA 0.431 4.781 4.350 -0.000 0.000 0.244 121 T C 0.714 175.390 174.700 -0.040 0.000 0.962 121 T CA 0.120 62.193 62.100 -0.046 0.000 0.932 121 T CB -0.400 68.445 68.868 -0.039 0.000 1.096 121 T HN 0.402 nan 8.240 nan 0.000 0.617 122 T N 0.191 114.719 114.554 -0.044 0.000 3.466 122 T HA 0.156 4.506 4.350 -0.000 0.000 0.281 122 T C 1.492 176.170 174.700 -0.037 0.000 0.857 122 T CA -0.504 61.574 62.100 -0.038 0.000 0.961 122 T CB 0.307 69.151 68.868 -0.040 0.000 1.211 122 T HN 0.263 nan 8.240 nan 0.000 0.559 123 R N 0.225 120.697 120.500 -0.047 0.000 2.362 123 R HA 0.434 4.774 4.340 -0.000 0.000 0.227 123 R C 0.173 176.451 176.300 -0.036 0.000 0.905 123 R CA 0.140 56.214 56.100 -0.044 0.000 1.067 123 R CB 0.129 30.392 30.300 -0.061 0.000 1.078 123 R HN 0.345 nan 8.270 nan 0.000 0.516 124 c N 0.000 118.574 118.600 -0.043 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.304 56.329 -0.041 0.000 1.963 124 c CB 0.000 42.459 42.510 -0.086 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568