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 1qmt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MRPPQFTRAQ WFAIQHISLN PPRcTIAMRA INNYRWRcKN QNTFLRTTFA DATA SEQUENCE NVVNVcGNQS IRcPHNRTLN NcHRSRFRVP LLHcDLINPG AQNISNcRYA DATA SEQUENCE DRPGRRFYVV AcDNRDPRDS PRYPVVPVHL DTTI 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.248 176.300 -0.087 0.000 1.140 0 M CA 0.000 55.319 55.300 0.032 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 R N 5.123 125.514 120.500 -0.182 0.000 2.449 1 R HA 0.278 4.619 4.340 0.002 0.000 0.296 1 R C -2.116 173.854 176.300 -0.550 0.000 1.047 1 R CA -0.734 55.007 56.100 -0.598 0.000 1.018 1 R CB 0.490 30.546 30.300 -0.406 0.000 0.962 1 R HN 0.248 nan 8.270 nan 0.000 0.428 2 P HA 0.023 nan 4.420 nan 0.000 0.264 2 P C -2.168 174.871 177.300 -0.435 0.000 1.193 2 P CA -1.129 61.641 63.100 -0.550 0.000 0.763 2 P CB 0.561 31.755 31.700 -0.844 0.000 0.810 3 P HA -0.234 nan 4.420 nan 0.000 0.217 3 P C 1.458 178.615 177.300 -0.237 0.000 1.151 3 P CA 1.766 64.741 63.100 -0.209 0.000 0.849 3 P CB -0.154 31.457 31.700 -0.149 0.000 0.787 4 Q N -0.980 118.588 119.800 -0.387 0.000 2.437 4 Q HA -0.069 4.272 4.340 0.002 0.000 0.210 4 Q C -0.039 175.725 176.000 -0.394 0.000 0.972 4 Q CA 0.836 56.386 55.803 -0.423 0.000 0.903 4 Q CB -0.562 27.841 28.738 -0.559 0.000 0.967 4 Q HN 0.199 nan 8.270 nan 0.000 0.486 5 F N 2.044 121.915 119.950 -0.132 0.000 2.443 5 F HA 0.327 4.855 4.527 0.001 0.000 0.335 5 F C 0.861 176.646 175.800 -0.024 0.000 1.104 5 F CA -1.330 56.631 58.000 -0.064 0.000 1.013 5 F CB 1.457 40.418 39.000 -0.064 0.000 1.136 5 F HN -0.109 nan 8.300 nan 0.000 0.470 6 T N -0.447 114.252 114.554 0.242 0.000 2.788 6 T HA 0.269 4.620 4.350 0.002 0.000 0.287 6 T C 1.392 176.229 174.700 0.227 0.000 1.007 6 T CA -0.515 61.687 62.100 0.171 0.000 1.005 6 T CB 0.810 69.762 68.868 0.141 0.000 1.012 6 T HN 0.669 nan 8.240 nan 0.000 0.530 7 R N 0.507 121.126 120.500 0.198 0.000 2.096 7 R HA -0.058 4.283 4.340 0.002 0.000 0.235 7 R C 2.721 179.209 176.300 0.314 0.000 1.127 7 R CA 1.346 57.599 56.100 0.255 0.000 0.968 7 R CB -0.860 29.551 30.300 0.184 0.000 0.861 7 R HN 0.832 nan 8.270 nan 0.000 0.440 8 A N 0.867 123.844 122.820 0.261 0.000 1.929 8 A HA -0.180 4.141 4.320 0.002 0.000 0.216 8 A C 1.985 179.772 177.584 0.338 0.000 1.176 8 A CA 1.052 53.282 52.037 0.321 0.000 0.628 8 A CB -0.221 18.955 19.000 0.293 0.000 0.816 8 A HN 0.309 nan 8.150 nan 0.000 0.444 9 Q N -1.656 118.276 119.800 0.219 0.000 2.123 9 Q HA -0.137 4.204 4.340 0.002 0.000 0.199 9 Q C 2.015 178.077 176.000 0.104 0.000 0.966 9 Q CA 1.202 57.067 55.803 0.104 0.000 0.845 9 Q CB -0.248 28.538 28.738 0.081 0.000 0.907 9 Q HN 0.890 nan 8.270 nan 0.000 0.439 10 W N 0.390 121.679 121.300 -0.019 0.000 2.363 10 W HA -0.224 4.437 4.660 0.001 0.000 0.296 10 W C 1.709 178.211 176.519 -0.027 0.000 1.212 10 W CA 0.708 58.005 57.345 -0.081 0.000 1.260 10 W CB -0.071 29.413 29.460 0.041 0.000 1.131 10 W HN 0.170 nan 8.180 nan 0.000 0.530 11 F N 1.723 121.692 119.950 0.032 0.000 2.102 11 F HA -0.164 4.364 4.527 0.002 0.000 0.298 11 F C 2.380 178.131 175.800 -0.083 0.000 1.105 11 F CA 2.951 60.947 58.000 -0.007 0.000 1.239 11 F CB -0.921 38.165 39.000 0.144 0.000 0.991 11 F HN -0.149 nan 8.300 nan 0.000 0.474 12 A N 0.600 123.434 122.820 0.024 0.000 1.933 12 A HA -0.126 4.195 4.320 0.002 0.000 0.218 12 A C 2.302 179.739 177.584 -0.244 0.000 1.175 12 A CA 1.857 53.858 52.037 -0.060 0.000 0.628 12 A CB -1.222 17.850 19.000 0.119 0.000 0.814 12 A HN 0.535 nan 8.150 nan 0.000 0.444 13 I N -0.831 119.543 120.570 -0.327 0.000 2.315 13 I HA -0.278 3.893 4.170 0.002 0.000 0.248 13 I C 2.774 178.597 176.117 -0.491 0.000 1.117 13 I CA 1.367 62.441 61.300 -0.377 0.000 1.404 13 I CB -0.285 37.437 38.000 -0.463 0.000 1.071 13 I HN 0.438 nan 8.210 nan 0.000 0.419 14 Q N -0.509 118.769 119.800 -0.870 0.000 2.163 14 Q HA -0.081 4.260 4.340 0.002 0.000 0.198 14 Q C 1.370 176.551 176.000 -1.364 0.000 0.954 14 Q CA 0.931 56.016 55.803 -1.198 0.000 0.851 14 Q CB 0.273 28.035 28.738 -1.627 0.000 0.928 14 Q HN 0.625 nan 8.270 nan 0.000 0.459 15 H N -1.503 117.127 119.070 -0.734 0.000 3.058 15 H HA 0.265 4.822 4.556 0.002 0.000 0.266 15 H C 0.016 175.122 175.328 -0.371 0.000 1.135 15 H CA -0.013 55.611 56.048 -0.707 0.000 1.174 15 H CB 1.516 30.714 29.762 -0.941 0.000 1.581 15 H HN 0.034 nan 8.280 nan 0.000 0.553 16 I N 1.366 121.852 120.570 -0.139 0.000 2.362 16 I HA 0.338 4.509 4.170 0.002 0.000 0.289 16 I C 0.029 176.155 176.117 0.016 0.000 0.994 16 I CA -0.114 61.160 61.300 -0.042 0.000 1.158 16 I CB 1.796 39.793 38.000 -0.005 0.000 1.315 16 I HN -0.079 nan 8.210 nan 0.000 0.451 17 S N 5.550 121.244 115.700 -0.010 0.000 2.550 17 S HA 0.276 4.747 4.470 0.002 0.000 0.274 17 S C 0.197 174.737 174.600 -0.100 0.000 1.110 17 S CA -0.438 57.697 58.200 -0.107 0.000 1.013 17 S CB 0.873 63.882 63.200 -0.318 0.000 1.152 17 S HN 0.467 nan 8.310 nan 0.000 0.450 18 L N 3.728 124.906 121.223 -0.075 0.000 2.027 18 L HA 0.317 4.658 4.340 0.002 0.000 0.206 18 L C 0.690 177.512 176.870 -0.079 0.000 1.074 18 L CA 1.752 56.558 54.840 -0.057 0.000 0.745 18 L CB -0.181 41.858 42.059 -0.034 0.000 0.898 18 L HN 0.651 nan 8.230 nan 0.000 0.433 19 N N -0.051 118.589 118.700 -0.101 0.000 2.804 19 N HA 0.293 5.034 4.740 0.002 0.000 0.251 19 N C -2.445 172.966 175.510 -0.164 0.000 1.250 19 N CA -0.994 51.990 53.050 -0.109 0.000 0.820 19 N CB 0.949 39.389 38.487 -0.078 0.000 1.156 19 N HN 0.083 nan 8.380 nan 0.000 0.512 20 P HA 0.269 nan 4.420 nan 0.000 0.271 20 P C -2.050 175.101 177.300 -0.248 0.000 1.218 20 P CA -0.651 62.241 63.100 -0.346 0.000 0.780 20 P CB 0.321 31.726 31.700 -0.492 0.000 0.901 21 P HA 0.314 nan 4.420 nan 0.000 0.293 21 P C -0.243 176.967 177.300 -0.150 0.000 1.304 21 P CA -0.719 62.285 63.100 -0.161 0.000 0.767 21 P CB 0.828 32.442 31.700 -0.144 0.000 1.247 22 R N -0.805 119.642 120.500 -0.088 0.000 2.640 22 R HA 0.010 4.351 4.340 0.002 0.000 0.270 22 R C 1.421 177.687 176.300 -0.057 0.000 1.024 22 R CA -0.124 55.945 56.100 -0.051 0.000 1.085 22 R CB -0.171 30.119 30.300 -0.017 0.000 0.963 22 R HN 0.474 nan 8.270 nan 0.000 0.426 23 c N 1.513 120.103 118.600 -0.017 0.000 2.401 23 c HA -0.157 4.414 4.570 0.002 0.000 0.276 23 c C 2.541 176.607 174.090 -0.040 0.000 1.233 23 c CA 1.275 57.590 56.329 -0.023 0.000 1.753 23 c CB -0.614 41.937 42.510 0.067 0.000 2.029 23 c HN 0.858 nan 8.230 nan 0.000 0.478 24 T N 0.802 115.409 114.554 0.087 0.000 2.803 24 T HA -0.113 4.238 4.350 0.002 0.000 0.269 24 T C 1.580 176.315 174.700 0.059 0.000 1.052 24 T CA 1.357 63.551 62.100 0.157 0.000 1.136 24 T CB -0.201 68.754 68.868 0.144 0.000 0.864 24 T HN 0.519 nan 8.240 nan 0.000 0.467 25 I N 0.637 121.208 120.570 0.002 0.000 2.339 25 I HA -0.022 4.149 4.170 0.002 0.000 0.245 25 I C 2.896 178.982 176.117 -0.052 0.000 1.096 25 I CA 0.756 62.043 61.300 -0.021 0.000 1.408 25 I CB -0.456 37.522 38.000 -0.037 0.000 1.092 25 I HN 0.154 nan 8.210 nan 0.000 0.423 26 A N 1.001 123.760 122.820 -0.102 0.000 1.917 26 A HA -0.230 4.091 4.320 0.002 0.000 0.219 26 A C 2.257 179.814 177.584 -0.044 0.000 1.182 26 A CA 1.613 53.571 52.037 -0.132 0.000 0.633 26 A CB -0.473 18.345 19.000 -0.302 0.000 0.819 26 A HN 0.317 nan 8.150 nan 0.000 0.448 27 M N -1.098 118.440 119.600 -0.103 0.000 2.460 27 M HA -0.021 4.460 4.480 0.002 0.000 0.263 27 M C 1.969 178.251 176.300 -0.031 0.000 1.071 27 M CA 0.875 56.081 55.300 -0.157 0.000 1.096 27 M CB -1.169 31.079 32.600 -0.586 0.000 1.408 27 M HN 0.443 nan 8.290 nan 0.000 0.463 28 R N 0.437 120.941 120.500 0.006 0.000 2.097 28 R HA -0.152 4.189 4.340 0.002 0.000 0.236 28 R C 2.252 178.592 176.300 0.067 0.000 1.135 28 R CA 2.033 58.159 56.100 0.043 0.000 0.934 28 R CB -0.430 29.888 30.300 0.031 0.000 0.846 28 R HN 0.396 nan 8.270 nan 0.000 0.431 29 A N 0.375 123.242 122.820 0.078 0.000 2.024 29 A HA -0.152 4.169 4.320 0.002 0.000 0.220 29 A C 2.061 179.821 177.584 0.294 0.000 1.164 29 A CA 1.338 53.471 52.037 0.160 0.000 0.643 29 A CB -0.447 18.637 19.000 0.139 0.000 0.806 29 A HN 0.295 nan 8.150 nan 0.000 0.451 30 I N -0.503 120.181 120.570 0.190 0.000 2.333 30 I HA -0.145 4.026 4.170 0.002 0.000 0.246 30 I C 1.789 178.121 176.117 0.358 0.000 1.106 30 I CA 0.744 62.194 61.300 0.249 0.000 1.411 30 I CB -0.312 37.664 38.000 -0.039 0.000 1.082 30 I HN 0.220 nan 8.210 nan 0.000 0.420 31 N N 1.024 119.848 118.700 0.207 0.000 2.453 31 N HA -0.168 4.573 4.740 0.002 0.000 0.183 31 N C 1.534 177.131 175.510 0.144 0.000 1.041 31 N CA 0.664 53.827 53.050 0.188 0.000 0.900 31 N CB -0.626 37.949 38.487 0.147 0.000 0.961 31 N HN 0.409 nan 8.380 nan 0.000 0.443 32 N N 0.441 119.193 118.700 0.087 0.000 2.205 32 N HA -0.184 4.557 4.740 0.002 0.000 0.186 32 N C 0.089 175.453 175.510 -0.242 0.000 1.015 32 N CA 0.969 53.938 53.050 -0.135 0.000 0.862 32 N CB 0.003 38.315 38.487 -0.293 0.000 0.986 32 N HN 0.299 nan 8.380 nan 0.000 0.429 33 Y N 0.370 120.791 120.300 0.201 0.000 2.625 33 Y HA 0.362 4.913 4.550 0.002 0.000 0.285 33 Y C 0.482 176.491 175.900 0.181 0.000 1.168 33 Y CA -0.323 57.874 58.100 0.162 0.000 1.250 33 Y CB 0.351 38.883 38.460 0.119 0.000 1.130 33 Y HN -0.176 nan 8.280 nan 0.000 0.526 34 R N -1.261 119.410 120.500 0.285 0.000 2.892 34 R HA 0.135 4.476 4.340 0.002 0.000 0.265 34 R C 0.331 176.805 176.300 0.290 0.000 1.025 34 R CA -0.744 55.529 56.100 0.289 0.000 0.982 34 R CB 1.356 31.818 30.300 0.269 0.000 1.185 34 R HN 0.364 nan 8.270 nan 0.000 0.484 35 W N 1.555 122.907 121.300 0.087 0.000 2.481 35 W HA 0.101 4.762 4.660 0.001 0.000 0.293 35 W C -0.181 176.374 176.519 0.059 0.000 1.201 35 W CA 1.020 58.401 57.345 0.060 0.000 1.328 35 W CB 0.571 30.062 29.460 0.052 0.000 1.112 35 W HN 0.254 nan 8.180 nan 0.000 0.546 36 R N -0.140 120.481 120.500 0.202 0.000 2.807 36 R HA 0.230 4.571 4.340 0.002 0.000 0.276 36 R C -0.832 175.535 176.300 0.111 0.000 0.979 36 R CA -0.683 55.465 56.100 0.079 0.000 0.928 36 R CB 1.059 31.438 30.300 0.131 0.000 1.191 36 R HN -0.177 nan 8.270 nan 0.000 0.471 37 c N 2.198 120.844 118.600 0.077 0.000 2.642 37 c HA 0.051 4.622 4.570 0.002 0.000 0.420 37 c C 1.151 175.336 174.090 0.158 0.000 1.349 37 c CA 0.067 56.473 56.329 0.127 0.000 1.821 37 c CB -0.381 42.181 42.510 0.085 0.000 2.637 37 c HN 0.464 nan 8.230 nan 0.000 0.605 38 K N 3.330 123.863 120.400 0.221 0.000 2.412 38 K HA -0.025 4.296 4.320 0.002 0.000 0.284 38 K C 1.480 178.219 176.600 0.233 0.000 1.046 38 K CA 0.098 56.506 56.287 0.201 0.000 0.999 38 K CB 0.197 32.791 32.500 0.156 0.000 0.941 38 K HN 0.723 nan 8.250 nan 0.000 0.474 39 N N 2.289 121.077 118.700 0.147 0.000 2.061 39 N HA -0.231 4.510 4.740 0.002 0.000 0.193 39 N C 0.102 175.705 175.510 0.155 0.000 1.030 39 N CA 1.463 54.580 53.050 0.112 0.000 0.856 39 N CB 0.245 38.780 38.487 0.079 0.000 1.023 39 N HN 0.614 nan 8.380 nan 0.000 0.424 40 Q N -0.015 119.875 119.800 0.150 0.000 2.386 40 Q HA 0.372 4.713 4.340 0.002 0.000 0.274 40 Q C -2.087 173.957 176.000 0.073 0.000 1.011 40 Q CA -0.876 55.011 55.803 0.139 0.000 0.867 40 Q CB 1.678 30.470 28.738 0.091 0.000 1.409 40 Q HN 0.041 nan 8.270 nan 0.000 0.395 41 N N 0.570 119.286 118.700 0.027 0.000 2.264 41 N HA 0.645 5.386 4.740 0.002 0.000 0.288 41 N C -1.869 173.552 175.510 -0.149 0.000 1.094 41 N CA -0.302 52.672 53.050 -0.126 0.000 0.817 41 N CB 2.728 41.022 38.487 -0.322 0.000 1.604 41 N HN 0.637 nan 8.380 nan 0.000 0.473 42 T N 2.342 116.770 114.554 -0.210 0.000 2.792 42 T HA 0.483 4.834 4.350 0.002 0.000 0.280 42 T C -1.028 173.449 174.700 -0.372 0.000 0.990 42 T CA -0.209 61.752 62.100 -0.231 0.000 0.960 42 T CB 0.098 68.867 68.868 -0.165 0.000 0.939 42 T HN 0.237 nan 8.240 nan 0.000 0.439 43 F N 2.526 122.370 119.950 -0.177 0.000 2.420 43 F HA 0.519 5.047 4.527 0.002 0.000 0.342 43 F C 0.144 175.813 175.800 -0.219 0.000 1.113 43 F CA -1.170 56.715 58.000 -0.192 0.000 1.059 43 F CB 0.956 39.843 39.000 -0.188 0.000 1.128 43 F HN 0.264 nan 8.300 nan 0.000 0.475 44 L N 4.506 125.695 121.223 -0.057 0.000 2.264 44 L HA 0.480 4.821 4.340 0.002 0.000 0.289 44 L C 0.276 177.105 176.870 -0.068 0.000 1.044 44 L CA -0.637 54.120 54.840 -0.137 0.000 0.807 44 L CB 0.831 42.693 42.059 -0.328 0.000 1.192 44 L HN 0.493 nan 8.230 nan 0.000 0.425 45 R N 2.362 122.833 120.500 -0.048 0.000 3.266 45 R HA 0.251 4.592 4.340 0.002 0.000 0.224 45 R C -0.049 176.241 176.300 -0.016 0.000 1.525 45 R CA -0.067 56.012 56.100 -0.036 0.000 1.364 45 R CB 0.249 30.526 30.300 -0.038 0.000 1.276 45 R HN 0.649 nan 8.270 nan 0.000 0.660 46 T N -0.531 114.011 114.554 -0.019 0.000 2.618 46 T HA 0.356 4.707 4.350 0.002 0.000 0.293 46 T C -0.707 174.002 174.700 0.015 0.000 1.093 46 T CA -0.467 61.639 62.100 0.011 0.000 1.061 46 T CB 1.638 70.522 68.868 0.027 0.000 1.498 46 T HN 0.406 nan 8.240 nan 0.000 0.494 47 T N -0.469 114.107 114.554 0.036 0.000 2.940 47 T HA 0.534 4.885 4.350 0.002 0.000 0.288 47 T C 0.814 175.563 174.700 0.082 0.000 1.033 47 T CA -0.640 61.501 62.100 0.067 0.000 1.033 47 T CB 1.148 70.061 68.868 0.076 0.000 1.079 47 T HN 0.491 nan 8.240 nan 0.000 0.496 48 F N 1.811 121.753 119.950 -0.012 0.000 2.095 48 F HA 0.043 4.571 4.527 0.001 0.000 0.298 48 F C 2.610 178.347 175.800 -0.105 0.000 1.104 48 F CA 1.995 59.976 58.000 -0.032 0.000 1.232 48 F CB -0.856 38.125 39.000 -0.031 0.000 0.987 48 F HN 0.786 nan 8.300 nan 0.000 0.475 49 A N 0.275 123.148 122.820 0.088 0.000 1.927 49 A HA -0.325 3.996 4.320 0.002 0.000 0.220 49 A C 1.988 179.508 177.584 -0.108 0.000 1.185 49 A CA 2.397 54.418 52.037 -0.027 0.000 0.639 49 A CB -1.363 17.718 19.000 0.135 0.000 0.820 49 A HN 0.632 nan 8.150 nan 0.000 0.451 50 N N -0.780 117.892 118.700 -0.046 0.000 2.309 50 N HA -0.074 4.667 4.740 0.002 0.000 0.182 50 N C 1.397 176.882 175.510 -0.041 0.000 1.018 50 N CA 1.166 54.204 53.050 -0.020 0.000 0.876 50 N CB -0.072 38.441 38.487 0.042 0.000 0.972 50 N HN 0.300 nan 8.380 nan 0.000 0.434 51 V N -0.219 119.616 119.914 -0.130 0.000 2.591 51 V HA -0.089 4.032 4.120 0.002 0.000 0.249 51 V C 2.022 177.956 176.094 -0.266 0.000 1.053 51 V CA 0.924 63.158 62.300 -0.110 0.000 1.068 51 V CB -0.169 31.551 31.823 -0.172 0.000 0.689 51 V HN 0.127 nan 8.190 nan 0.000 0.462 52 V N 1.047 120.684 119.914 -0.461 0.000 2.594 52 V HA -0.215 3.906 4.120 0.002 0.000 0.253 52 V C 2.322 178.269 176.094 -0.244 0.000 1.069 52 V CA 1.822 63.858 62.300 -0.442 0.000 1.082 52 V CB -0.816 30.651 31.823 -0.593 0.000 0.680 52 V HN 0.575 nan 8.190 nan 0.000 0.469 53 N N 0.156 118.754 118.700 -0.170 0.000 2.171 53 N HA -0.097 4.644 4.740 0.002 0.000 0.184 53 N C 1.812 177.244 175.510 -0.131 0.000 1.021 53 N CA 1.278 54.260 53.050 -0.112 0.000 0.854 53 N CB -0.434 38.010 38.487 -0.073 0.000 0.994 53 N HN 0.360 nan 8.380 nan 0.000 0.426 54 V N 0.911 120.754 119.914 -0.118 0.000 2.332 54 V HA -0.279 3.842 4.120 0.002 0.000 0.248 54 V C 2.499 178.458 176.094 -0.225 0.000 1.055 54 V CA 1.225 63.458 62.300 -0.112 0.000 1.038 54 V CB -0.843 30.959 31.823 -0.034 0.000 0.651 54 V HN 0.347 nan 8.190 nan 0.000 0.450 55 c N 1.032 119.430 118.600 -0.337 0.000 2.403 55 c HA -0.108 4.463 4.570 0.002 0.000 0.279 55 c C 2.780 176.467 174.090 -0.672 0.000 1.269 55 c CA 1.000 56.931 56.329 -0.663 0.000 1.774 55 c CB -1.713 40.549 42.510 -0.414 0.000 1.993 55 c HN 0.706 nan 8.230 nan 0.000 0.496 56 G N 0.938 109.550 108.800 -0.314 0.000 2.744 56 G HA2 -0.029 3.932 3.960 0.002 0.000 0.211 56 G HA3 -0.029 3.932 3.960 0.002 0.000 0.211 56 G C 0.539 175.382 174.900 -0.095 0.000 1.143 56 G CA 0.171 45.166 45.100 -0.174 0.000 0.788 56 G HN 0.833 nan 8.290 nan 0.000 0.534 57 N N -0.913 117.745 118.700 -0.070 0.000 2.593 57 N HA 0.163 4.904 4.740 0.002 0.000 0.304 57 N C -0.267 175.328 175.510 0.142 0.000 1.296 57 N CA -0.803 52.262 53.050 0.026 0.000 0.950 57 N CB 0.338 38.822 38.487 -0.004 0.000 1.127 57 N HN -0.194 nan 8.380 nan 0.000 0.587 58 Q N 0.485 120.329 119.800 0.074 0.000 2.394 58 Q HA -0.066 4.275 4.340 0.002 0.000 0.347 58 Q C -0.677 175.347 176.000 0.040 0.000 1.144 58 Q CA 0.681 56.510 55.803 0.042 0.000 1.050 58 Q CB 0.458 29.190 28.738 -0.010 0.000 1.188 58 Q HN 0.524 nan 8.270 nan 0.000 0.406 59 S N 2.618 118.287 115.700 -0.052 0.000 2.541 59 S HA 0.749 5.220 4.470 0.002 0.000 0.283 59 S C -0.145 174.331 174.600 -0.207 0.000 1.196 59 S CA -0.780 57.270 58.200 -0.250 0.000 1.062 59 S CB 0.441 63.558 63.200 -0.138 0.000 1.009 59 S HN 0.492 nan 8.310 nan 0.000 0.502 60 I N 0.902 121.312 120.570 -0.266 0.000 2.969 60 I HA 0.630 4.801 4.170 0.002 0.000 0.307 60 I C -0.597 175.440 176.117 -0.132 0.000 1.149 60 I CA -1.320 59.886 61.300 -0.156 0.000 1.008 60 I CB 1.913 39.836 38.000 -0.128 0.000 1.232 60 I HN 0.447 nan 8.210 nan 0.000 0.435 61 R N 1.856 122.307 120.500 -0.081 0.000 2.543 61 R HA 0.332 4.673 4.340 0.002 0.000 0.277 61 R C -0.773 175.505 176.300 -0.035 0.000 1.074 61 R CA -0.256 55.813 56.100 -0.052 0.000 1.076 61 R CB 0.681 30.959 30.300 -0.036 0.000 0.993 61 R HN 0.675 nan 8.270 nan 0.000 0.459 62 c N 6.348 124.943 118.600 -0.009 0.000 2.627 62 c HA 0.082 4.653 4.570 0.002 0.000 0.404 62 c C -0.935 173.189 174.090 0.056 0.000 1.340 62 c CA -1.317 55.033 56.329 0.035 0.000 1.758 62 c CB 0.359 42.911 42.510 0.069 0.000 2.501 62 c HN 0.709 nan 8.230 nan 0.000 0.588 63 P HA -0.184 nan 4.420 nan 0.000 0.214 63 P C 1.245 178.572 177.300 0.046 0.000 1.169 63 P CA 1.698 64.836 63.100 0.063 0.000 0.908 63 P CB -0.116 31.656 31.700 0.121 0.000 0.791 64 H N -2.661 116.435 119.070 0.043 0.000 2.556 64 H HA 0.125 4.682 4.556 0.001 0.000 0.268 64 H C 0.477 175.833 175.328 0.045 0.000 0.996 64 H CA 0.616 56.695 56.048 0.053 0.000 1.157 64 H CB -0.161 29.650 29.762 0.082 0.000 1.355 64 H HN 0.235 nan 8.280 nan 0.000 0.597 65 N N 0.239 119.012 118.700 0.122 0.000 2.824 65 N HA 0.059 4.800 4.740 0.002 0.000 0.224 65 N C 0.404 175.936 175.510 0.036 0.000 1.418 65 N CA -0.215 52.875 53.050 0.067 0.000 0.743 65 N CB 0.577 39.103 38.487 0.064 0.000 1.395 65 N HN -0.040 nan 8.380 nan 0.000 0.548 66 R N -0.619 119.891 120.500 0.017 0.000 2.316 66 R HA -0.113 4.228 4.340 0.002 0.000 0.232 66 R C 1.777 178.076 176.300 -0.002 0.000 1.137 66 R CA 1.837 57.938 56.100 0.001 0.000 1.012 66 R CB -0.247 30.048 30.300 -0.009 0.000 0.859 66 R HN 0.528 nan 8.270 nan 0.000 0.474 67 T N -1.941 112.615 114.554 0.003 0.000 3.055 67 T HA 0.022 4.373 4.350 0.002 0.000 0.265 67 T C 0.648 175.346 174.700 -0.002 0.000 1.111 67 T CA 0.278 62.378 62.100 -0.001 0.000 1.118 67 T CB 0.130 68.998 68.868 0.001 0.000 0.909 67 T HN -0.130 nan 8.240 nan 0.000 0.501 68 L N 2.896 124.120 121.223 0.001 0.000 2.276 68 L HA 0.495 4.836 4.340 0.002 0.000 0.286 68 L C 0.514 177.375 176.870 -0.016 0.000 1.061 68 L CA -0.550 54.289 54.840 -0.002 0.000 0.807 68 L CB 0.863 42.927 42.059 0.009 0.000 1.177 68 L HN 0.165 nan 8.230 nan 0.000 0.429 69 N N 2.511 121.196 118.700 -0.025 0.000 2.380 69 N HA 0.125 4.866 4.740 0.002 0.000 0.255 69 N C -0.423 175.040 175.510 -0.077 0.000 1.158 69 N CA 0.013 53.034 53.050 -0.049 0.000 0.878 69 N CB 0.108 38.571 38.487 -0.039 0.000 1.138 69 N HN 0.600 nan 8.380 nan 0.000 0.509 70 N N -0.693 117.966 118.700 -0.068 0.000 2.599 70 N HA 0.164 4.905 4.740 0.002 0.000 0.309 70 N C -0.850 174.584 175.510 -0.127 0.000 1.743 70 N CA -0.356 52.650 53.050 -0.073 0.000 0.918 70 N CB -0.214 38.293 38.487 0.033 0.000 1.339 70 N HN -0.014 nan 8.380 nan 0.000 0.493 71 c N 0.986 119.424 118.600 -0.270 0.000 2.399 71 c HA 0.484 5.054 4.570 0.002 0.000 0.348 71 c C -0.303 173.461 174.090 -0.542 0.000 1.183 71 c CA -0.126 56.077 56.329 -0.210 0.000 2.023 71 c CB 0.617 43.078 42.510 -0.081 0.000 2.361 71 c HN 0.528 nan 8.230 nan 0.000 0.521 72 H N 1.982 121.037 119.070 -0.026 0.000 2.934 72 H HA 0.311 4.868 4.556 0.002 0.000 0.340 72 H C -0.565 174.716 175.328 -0.078 0.000 1.008 72 H CA -0.497 55.519 56.048 -0.053 0.000 1.317 72 H CB 1.232 30.959 29.762 -0.058 0.000 1.670 72 H HN 0.536 nan 8.280 nan 0.000 0.516 73 R N 1.684 122.165 120.500 -0.032 0.000 2.410 73 R HA 0.233 4.574 4.340 0.002 0.000 0.288 73 R C 0.180 176.370 176.300 -0.183 0.000 1.051 73 R CA -0.343 55.686 56.100 -0.118 0.000 1.021 73 R CB 1.133 31.343 30.300 -0.151 0.000 1.032 73 R HN 0.717 nan 8.270 nan 0.000 0.481 74 S N 2.395 117.892 115.700 -0.338 0.000 2.592 74 S HA 0.127 4.598 4.470 0.002 0.000 0.271 74 S C 1.088 175.677 174.600 -0.020 0.000 1.326 74 S CA -0.692 57.308 58.200 -0.334 0.000 1.024 74 S CB 1.384 64.153 63.200 -0.718 0.000 0.921 74 S HN 0.803 nan 8.310 nan 0.000 0.527 75 R N -0.204 120.306 120.500 0.016 0.000 2.254 75 R HA 0.219 4.560 4.340 0.002 0.000 0.195 75 R C -0.577 176.048 176.300 0.541 0.000 0.957 75 R CA 0.134 56.317 56.100 0.138 0.000 1.024 75 R CB -0.104 30.169 30.300 -0.046 0.000 0.952 75 R HN 0.474 nan 8.270 nan 0.000 0.484 76 F N 2.104 122.151 119.950 0.163 0.000 2.458 76 F HA 0.487 5.015 4.527 0.002 0.000 0.330 76 F C 0.512 176.234 175.800 -0.130 0.000 1.082 76 F CA -2.199 55.832 58.000 0.053 0.000 0.995 76 F CB 1.444 40.451 39.000 0.012 0.000 1.170 76 F HN -0.196 nan 8.300 nan 0.000 0.478 77 R N 1.304 121.602 120.500 -0.336 0.000 2.340 77 R HA 0.478 4.819 4.340 0.002 0.000 0.300 77 R C -0.955 175.242 176.300 -0.171 0.000 1.069 77 R CA -0.397 55.378 56.100 -0.542 0.000 0.984 77 R CB 1.481 31.360 30.300 -0.701 0.000 1.003 77 R HN 0.449 nan 8.270 nan 0.000 0.459 78 V N 6.153 126.050 119.914 -0.028 0.000 2.581 78 V HA 0.485 4.606 4.120 0.002 0.000 0.303 78 V C -2.183 173.912 176.094 0.001 0.000 1.041 78 V CA -2.754 59.577 62.300 0.052 0.000 0.907 78 V CB 2.082 34.033 31.823 0.214 0.000 0.994 78 V HN 0.697 nan 8.190 nan 0.000 0.442 79 P HA 0.320 nan 4.420 nan 0.000 0.269 79 P C -1.338 175.938 177.300 -0.040 0.000 1.215 79 P CA 0.094 63.174 63.100 -0.033 0.000 0.780 79 P CB 0.764 32.444 31.700 -0.033 0.000 0.898 80 L N -0.189 120.994 121.223 -0.067 0.000 2.568 80 L HA 0.758 5.099 4.340 0.002 0.000 0.257 80 L C -1.308 175.475 176.870 -0.146 0.000 1.024 80 L CA -1.268 53.499 54.840 -0.121 0.000 0.854 80 L CB 1.159 43.100 42.059 -0.196 0.000 1.460 80 L HN 0.130 nan 8.230 nan 0.000 0.409 81 L N 0.982 122.117 121.223 -0.145 0.000 2.376 81 L HA 0.608 4.949 4.340 0.002 0.000 0.275 81 L C -1.048 175.770 176.870 -0.088 0.000 0.987 81 L CA 0.097 54.895 54.840 -0.070 0.000 0.828 81 L CB 1.105 43.173 42.059 0.015 0.000 1.249 81 L HN 0.582 nan 8.230 nan 0.000 0.409 82 H N 3.798 122.910 119.070 0.070 0.000 2.473 82 H HA 0.393 4.950 4.556 0.002 0.000 0.327 82 H C -0.870 174.511 175.328 0.088 0.000 1.105 82 H CA -0.438 55.645 56.048 0.058 0.000 1.280 82 H CB 1.535 31.321 29.762 0.040 0.000 1.450 82 H HN 0.616 nan 8.280 nan 0.000 0.492 83 c N 3.966 122.692 118.600 0.210 0.000 2.293 83 c HA 0.218 4.789 4.570 0.002 0.000 0.323 83 c C -0.068 174.212 174.090 0.317 0.000 1.240 83 c CA -0.916 55.541 56.329 0.214 0.000 1.497 83 c CB 0.064 42.596 42.510 0.036 0.000 2.171 83 c HN 0.668 nan 8.230 nan 0.000 0.465 84 D N 2.729 123.320 120.400 0.319 0.000 2.256 84 D HA 0.291 4.932 4.640 0.002 0.000 0.240 84 D C -0.236 176.143 176.300 0.131 0.000 1.062 84 D CA -0.361 53.767 54.000 0.213 0.000 0.832 84 D CB 1.990 42.850 40.800 0.101 0.000 1.135 84 D HN 0.357 nan 8.370 nan 0.000 0.484 85 L N 2.753 123.960 121.223 -0.027 0.000 2.462 85 L HA 0.119 4.460 4.340 0.002 0.000 0.272 85 L C 0.839 177.575 176.870 -0.222 0.000 1.166 85 L CA 0.394 54.986 54.840 -0.414 0.000 0.880 85 L CB 0.341 42.225 42.059 -0.292 0.000 1.142 85 L HN 0.440 nan 8.230 nan 0.000 0.473 86 I N 3.222 123.640 120.570 -0.254 0.000 2.339 86 I HA -0.055 4.116 4.170 0.002 0.000 0.245 86 I C 0.658 176.710 176.117 -0.109 0.000 1.096 86 I CA 0.424 61.645 61.300 -0.132 0.000 1.408 86 I CB -0.217 37.721 38.000 -0.104 0.000 1.092 86 I HN 0.726 nan 8.210 nan 0.000 0.423 87 N N 3.163 121.782 118.700 -0.135 0.000 2.918 87 N HA 0.225 4.966 4.740 0.002 0.000 0.247 87 N C -2.706 172.753 175.510 -0.085 0.000 1.117 87 N CA -1.313 51.681 53.050 -0.093 0.000 1.005 87 N CB -0.048 38.386 38.487 -0.087 0.000 1.297 87 N HN 0.129 nan 8.380 nan 0.000 0.513 88 P HA 0.182 nan 4.420 nan 0.000 0.284 88 P C 0.914 178.201 177.300 -0.023 0.000 1.253 88 P CA 0.274 63.350 63.100 -0.040 0.000 0.800 88 P CB 0.963 32.648 31.700 -0.026 0.000 0.961 89 G N 1.894 110.688 108.800 -0.011 0.000 2.380 89 G HA2 -0.167 3.794 3.960 0.002 0.000 0.298 89 G HA3 -0.167 3.794 3.960 0.002 0.000 0.298 89 G C 0.546 175.440 174.900 -0.010 0.000 0.989 89 G CA 0.765 45.864 45.100 -0.001 0.000 0.836 89 G HN 0.867 nan 8.290 nan 0.000 0.511 90 A N -1.116 121.690 122.820 -0.024 0.000 2.290 90 A HA 0.740 5.061 4.320 0.002 0.000 0.204 90 A C 0.793 178.356 177.584 -0.035 0.000 2.001 90 A CA 0.843 52.864 52.037 -0.027 0.000 1.643 90 A CB -0.037 18.946 19.000 -0.028 0.000 1.293 90 A HN 0.507 nan 8.150 nan 0.000 0.474 91 Q N 1.450 121.224 119.800 -0.043 0.000 2.398 91 Q HA -0.003 4.338 4.340 0.002 0.000 0.329 91 Q C -0.329 175.640 176.000 -0.052 0.000 1.079 91 Q CA 0.244 56.020 55.803 -0.046 0.000 1.041 91 Q CB -0.200 28.508 28.738 -0.051 0.000 1.084 91 Q HN 0.520 nan 8.270 nan 0.000 0.386 92 N N 2.562 121.231 118.700 -0.052 0.000 1.935 92 N HA -0.191 4.550 4.740 0.002 0.000 0.304 92 N C -0.284 175.185 175.510 -0.069 0.000 1.286 92 N CA 0.200 53.211 53.050 -0.065 0.000 0.798 92 N CB 0.305 38.757 38.487 -0.059 0.000 1.028 92 N HN 0.479 nan 8.380 nan 0.000 0.494 93 I N 2.216 122.729 120.570 -0.095 0.000 3.496 93 I HA -0.071 4.100 4.170 0.002 0.000 0.301 93 I C 1.128 177.197 176.117 -0.080 0.000 1.217 93 I CA 0.623 61.870 61.300 -0.089 0.000 1.258 93 I CB -1.176 36.744 38.000 -0.133 0.000 1.047 93 I HN 0.623 nan 8.210 nan 0.000 0.502 94 S N -1.221 114.443 115.700 -0.060 0.000 2.818 94 S HA 0.219 4.690 4.470 0.002 0.000 0.251 94 S C 0.696 175.286 174.600 -0.017 0.000 1.083 94 S CA -0.394 57.779 58.200 -0.046 0.000 0.871 94 S CB 0.000 63.165 63.200 -0.059 0.000 0.831 94 S HN 0.399 nan 8.310 nan 0.000 0.470 95 N N 1.140 119.829 118.700 -0.018 0.000 2.914 95 N HA 0.465 5.206 4.740 0.002 0.000 0.304 95 N C -1.462 174.045 175.510 -0.004 0.000 1.727 95 N CA -0.282 52.765 53.050 -0.004 0.000 0.986 95 N CB 0.716 39.195 38.487 -0.013 0.000 1.297 95 N HN 0.275 nan 8.380 nan 0.000 0.490 96 c N 1.108 119.720 118.600 0.020 0.000 2.514 96 c HA 0.368 4.939 4.570 0.002 0.000 0.392 96 c C 0.716 174.814 174.090 0.013 0.000 1.294 96 c CA -0.653 55.672 56.329 -0.007 0.000 1.957 96 c CB -0.375 42.164 42.510 0.049 0.000 2.541 96 c HN 0.478 nan 8.230 nan 0.000 0.569 97 R N 2.037 122.465 120.500 -0.120 0.000 2.604 97 R HA 0.571 4.912 4.340 0.002 0.000 0.287 97 R C -1.554 174.591 176.300 -0.258 0.000 0.970 97 R CA -0.451 55.612 56.100 -0.062 0.000 0.946 97 R CB 1.690 31.964 30.300 -0.043 0.000 1.127 97 R HN 0.672 nan 8.270 nan 0.000 0.473 98 Y N -0.505 119.807 120.300 0.020 0.000 2.499 98 Y HA 0.487 5.038 4.550 0.002 0.000 0.347 98 Y C -0.013 175.903 175.900 0.027 0.000 0.987 98 Y CA -0.829 57.289 58.100 0.029 0.000 1.044 98 Y CB 2.272 40.758 38.460 0.044 0.000 1.245 98 Y HN 0.649 nan 8.280 nan 0.000 0.461 99 A N 1.797 124.722 122.820 0.175 0.000 2.301 99 A HA 0.594 4.915 4.320 0.002 0.000 0.312 99 A C -1.146 176.523 177.584 0.141 0.000 1.182 99 A CA -0.680 51.426 52.037 0.115 0.000 0.826 99 A CB 0.219 19.260 19.000 0.068 0.000 1.134 99 A HN 0.768 nan 8.150 nan 0.000 0.501 100 D N 0.662 121.124 120.400 0.103 0.000 2.210 100 D HA 0.549 5.190 4.640 0.002 0.000 0.249 100 D C 0.026 176.381 176.300 0.092 0.000 1.078 100 D CA 0.163 54.221 54.000 0.097 0.000 0.875 100 D CB 0.931 41.767 40.800 0.060 0.000 1.175 100 D HN 0.486 nan 8.370 nan 0.000 0.440 101 R N 2.570 123.143 120.500 0.122 0.000 2.539 101 R HA 0.333 4.674 4.340 0.002 0.000 0.295 101 R C -2.883 173.512 176.300 0.158 0.000 1.138 101 R CA -1.859 54.318 56.100 0.129 0.000 0.936 101 R CB 1.242 31.626 30.300 0.140 0.000 1.182 101 R HN 0.238 nan 8.270 nan 0.000 0.459 102 P HA 0.332 nan 4.420 nan 0.000 0.272 102 P C -0.551 176.825 177.300 0.126 0.000 1.240 102 P CA -0.192 62.953 63.100 0.074 0.000 0.791 102 P CB 1.142 32.863 31.700 0.035 0.000 0.978 103 G N -0.180 108.664 108.800 0.074 0.000 2.576 103 G HA2 0.633 4.594 3.960 0.002 0.000 0.290 103 G HA3 0.633 4.594 3.960 0.002 0.000 0.290 103 G C -1.913 173.002 174.900 0.024 0.000 1.442 103 G CA -0.755 44.408 45.100 0.105 0.000 0.792 103 G HN 0.592 nan 8.290 nan 0.000 0.491 104 R N 0.239 120.754 120.500 0.025 0.000 2.659 104 R HA 0.565 4.906 4.340 0.002 0.000 0.290 104 R C -0.370 175.901 176.300 -0.048 0.000 1.253 104 R CA -0.649 55.434 56.100 -0.028 0.000 1.010 104 R CB 0.803 31.069 30.300 -0.057 0.000 1.236 104 R HN 0.892 nan 8.270 nan 0.000 0.413 105 R N 2.446 122.921 120.500 -0.042 0.000 2.781 105 R HA 0.414 4.755 4.340 0.002 0.000 0.268 105 R C -1.170 175.106 176.300 -0.039 0.000 1.047 105 R CA -0.956 55.102 56.100 -0.069 0.000 0.925 105 R CB 0.604 30.948 30.300 0.073 0.000 1.246 105 R HN 0.054 nan 8.270 nan 0.000 0.456 106 F N 1.200 121.191 119.950 0.068 0.000 2.418 106 F HA 0.297 4.825 4.527 0.001 0.000 0.341 106 F C 0.240 176.086 175.800 0.077 0.000 1.120 106 F CA 0.089 58.101 58.000 0.021 0.000 1.232 106 F CB 0.477 39.466 39.000 -0.017 0.000 1.175 106 F HN 0.387 nan 8.300 nan 0.000 0.569 107 Y N -0.836 119.594 120.300 0.216 0.000 2.524 107 Y HA 0.814 5.365 4.550 0.002 0.000 0.344 107 Y C -1.451 174.501 175.900 0.088 0.000 1.012 107 Y CA -1.868 56.294 58.100 0.105 0.000 1.068 107 Y CB 0.820 39.307 38.460 0.045 0.000 1.249 107 Y HN 0.247 nan 8.280 nan 0.000 0.468 108 V N 4.088 124.141 119.914 0.232 0.000 2.444 108 V HA 0.618 4.739 4.120 0.002 0.000 0.294 108 V C -0.317 175.879 176.094 0.170 0.000 1.022 108 V CA -0.751 61.628 62.300 0.132 0.000 0.850 108 V CB 1.080 32.947 31.823 0.074 0.000 0.992 108 V HN 0.887 nan 8.190 nan 0.000 0.426 109 V N 1.905 121.930 119.914 0.186 0.000 2.919 109 V HA 1.027 5.148 4.120 0.002 0.000 0.316 109 V C 0.130 176.276 176.094 0.087 0.000 1.077 109 V CA -0.967 61.394 62.300 0.101 0.000 0.977 109 V CB 1.865 33.719 31.823 0.052 0.000 1.039 109 V HN 0.993 nan 8.190 nan 0.000 0.441 110 A N 1.719 124.573 122.820 0.056 0.000 2.292 110 A HA 0.776 5.097 4.320 0.002 0.000 0.319 110 A C -0.172 177.432 177.584 0.034 0.000 1.206 110 A CA -0.369 51.727 52.037 0.098 0.000 0.835 110 A CB 0.535 19.622 19.000 0.144 0.000 1.164 110 A HN 1.115 nan 8.150 nan 0.000 0.505 111 c N 1.367 120.028 118.600 0.101 0.000 2.529 111 c HA 0.900 5.471 4.570 0.002 0.000 0.329 111 c C -0.098 174.012 174.090 0.034 0.000 1.194 111 c CA -0.372 55.958 56.329 0.002 0.000 1.779 111 c CB 1.522 43.983 42.510 -0.081 0.000 2.322 111 c HN 0.990 nan 8.230 nan 0.000 0.500 112 D N -0.155 120.248 120.400 0.006 0.000 2.643 112 D HA 0.281 4.922 4.640 0.002 0.000 0.283 112 D C -1.148 175.170 176.300 0.029 0.000 1.242 112 D CA -0.426 53.590 54.000 0.028 0.000 0.863 112 D CB 1.141 41.962 40.800 0.034 0.000 1.382 112 D HN 0.513 nan 8.370 nan 0.000 0.444 113 N N 0.739 119.462 118.700 0.038 0.000 2.454 113 N HA 0.121 4.862 4.740 0.002 0.000 0.254 113 N C 0.137 175.682 175.510 0.059 0.000 1.228 113 N CA 0.093 53.170 53.050 0.045 0.000 0.900 113 N CB 0.628 39.138 38.487 0.039 0.000 1.089 113 N HN 0.325 nan 8.380 nan 0.000 0.449 114 R N 0.391 120.936 120.500 0.076 0.000 2.861 114 R HA 0.092 4.433 4.340 0.002 0.000 0.268 114 R C 0.173 176.518 176.300 0.075 0.000 1.027 114 R CA -0.287 55.870 56.100 0.095 0.000 1.163 114 R CB 0.394 30.764 30.300 0.118 0.000 1.060 114 R HN 0.468 nan 8.270 nan 0.000 0.483 115 D N 0.919 121.367 120.400 0.080 0.000 2.253 115 D HA 0.113 4.754 4.640 0.002 0.000 0.249 115 D C -1.444 174.890 176.300 0.056 0.000 1.049 115 D CA -2.555 51.483 54.000 0.064 0.000 0.929 115 D CB 1.285 42.127 40.800 0.070 0.000 1.176 115 D HN 0.276 nan 8.370 nan 0.000 0.437 116 P HA -0.181 nan 4.420 nan 0.000 0.217 116 P C 0.743 178.063 177.300 0.035 0.000 1.151 116 P CA 1.375 64.495 63.100 0.034 0.000 0.849 116 P CB 0.093 31.807 31.700 0.024 0.000 0.787 117 R N -1.001 119.522 120.500 0.038 0.000 2.313 117 R HA 0.115 4.456 4.340 0.002 0.000 0.199 117 R C 0.684 177.013 176.300 0.048 0.000 0.958 117 R CA 0.056 56.179 56.100 0.038 0.000 1.047 117 R CB -0.412 29.910 30.300 0.037 0.000 0.955 117 R HN 0.264 nan 8.270 nan 0.000 0.481 118 D N 1.150 121.586 120.400 0.060 0.000 2.377 118 D HA 0.003 4.644 4.640 0.002 0.000 0.245 118 D C -0.107 176.230 176.300 0.061 0.000 1.196 118 D CA 0.049 54.092 54.000 0.071 0.000 0.962 118 D CB 1.152 42.016 40.800 0.107 0.000 1.127 118 D HN -0.100 nan 8.370 nan 0.000 0.471 119 S N 0.872 116.612 115.700 0.066 0.000 2.533 119 S HA 0.081 4.552 4.470 0.002 0.000 0.282 119 S C -1.507 173.116 174.600 0.038 0.000 1.304 119 S CA -1.135 57.088 58.200 0.038 0.000 1.063 119 S CB 0.786 64.004 63.200 0.031 0.000 0.881 119 S HN 0.210 nan 8.310 nan 0.000 0.493 120 P HA -0.061 nan 4.420 nan 0.000 0.230 120 P C 1.197 178.459 177.300 -0.064 0.000 1.158 120 P CA 0.434 63.529 63.100 -0.009 0.000 0.769 120 P CB 0.057 31.748 31.700 -0.016 0.000 0.807 121 R N -0.578 119.819 120.500 -0.172 0.000 2.159 121 R HA -0.123 4.218 4.340 0.002 0.000 0.237 121 R C 0.037 176.044 176.300 -0.487 0.000 1.131 121 R CA 1.190 57.044 56.100 -0.409 0.000 0.982 121 R CB -0.196 29.698 30.300 -0.676 0.000 0.868 121 R HN 0.210 nan 8.270 nan 0.000 0.453 122 Y N -0.704 119.640 120.300 0.073 0.000 2.363 122 Y HA 0.303 4.854 4.550 0.002 0.000 0.325 122 Y C -1.721 174.217 175.900 0.063 0.000 0.984 122 Y CA -2.922 55.227 58.100 0.081 0.000 1.248 122 Y CB 1.811 40.361 38.460 0.151 0.000 1.116 122 Y HN -0.038 nan 8.280 nan 0.000 0.470 123 P HA -0.091 nan 4.420 nan 0.000 0.217 123 P C 0.092 177.449 177.300 0.095 0.000 1.150 123 P CA 1.044 64.206 63.100 0.102 0.000 0.832 123 P CB 0.816 32.555 31.700 0.065 0.000 0.787 124 V N 2.008 121.975 119.914 0.088 0.000 2.384 124 V HA 0.265 4.386 4.120 0.002 0.000 0.287 124 V C 0.307 176.406 176.094 0.008 0.000 1.020 124 V CA -0.826 61.492 62.300 0.031 0.000 0.850 124 V CB 1.841 33.650 31.823 -0.023 0.000 0.987 124 V HN -0.090 nan 8.190 nan 0.000 0.436 125 V N 3.764 123.684 119.914 0.009 0.000 2.815 125 V HA 0.770 4.891 4.120 0.002 0.000 0.314 125 V C -2.643 173.359 176.094 -0.153 0.000 1.064 125 V CA -2.830 59.457 62.300 -0.021 0.000 0.952 125 V CB 2.089 34.019 31.823 0.179 0.000 1.020 125 V HN 0.652 nan 8.190 nan 0.000 0.439 126 P HA 0.249 nan 4.420 nan 0.000 0.282 126 P C 0.378 177.302 177.300 -0.626 0.000 1.262 126 P CA 0.034 62.764 63.100 -0.616 0.000 0.773 126 P CB 1.585 32.690 31.700 -0.991 0.000 0.879 127 V N -0.183 119.488 119.914 -0.405 0.000 3.604 127 V HA 0.363 4.484 4.120 0.002 0.000 0.277 127 V C 0.185 176.339 176.094 0.101 0.000 1.399 127 V CA 0.422 62.662 62.300 -0.101 0.000 1.034 127 V CB -1.029 30.820 31.823 0.042 0.000 0.824 127 V HN 0.618 nan 8.190 nan 0.000 0.439 128 H N -0.095 118.890 119.070 -0.141 0.000 3.086 128 H HA 0.626 5.183 4.556 0.002 0.000 0.353 128 H C -1.600 173.814 175.328 0.143 0.000 1.134 128 H CA -0.691 55.439 56.048 0.137 0.000 1.248 128 H CB 1.831 31.647 29.762 0.090 0.000 1.878 128 H HN 0.222 nan 8.280 nan 0.000 0.527 129 L N 4.942 125.942 121.223 -0.372 0.000 2.261 129 L HA 0.249 4.590 4.340 0.002 0.000 0.289 129 L C 0.909 177.361 176.870 -0.698 0.000 1.059 129 L CA 0.419 55.020 54.840 -0.398 0.000 0.816 129 L CB 0.441 42.089 42.059 -0.686 0.000 1.191 129 L HN 0.892 nan 8.230 nan 0.000 0.431 130 D N 2.224 122.427 120.400 -0.327 0.000 2.120 130 D HA -0.030 4.611 4.640 0.002 0.000 0.202 130 D C 0.168 176.334 176.300 -0.223 0.000 0.972 130 D CA 0.942 54.836 54.000 -0.177 0.000 0.837 130 D CB 0.768 41.608 40.800 0.066 0.000 0.989 130 D HN 0.565 nan 8.370 nan 0.000 0.469 131 T N -1.821 112.674 114.554 -0.098 0.000 2.663 131 T HA 0.303 4.654 4.350 0.002 0.000 0.305 131 T C -1.695 173.041 174.700 0.060 0.000 1.660 131 T CA -0.491 61.579 62.100 -0.050 0.000 0.976 131 T CB 1.336 70.260 68.868 0.092 0.000 1.705 131 T HN 0.090 nan 8.240 nan 0.000 0.494 132 T N 0.787 115.401 114.554 0.100 0.000 2.886 132 T HA 0.779 5.130 4.350 0.002 0.000 0.292 132 T C -0.268 174.532 174.700 0.167 0.000 1.012 132 T CA -0.767 61.428 62.100 0.158 0.000 0.982 132 T CB 1.257 70.215 68.868 0.150 0.000 1.018 132 T HN 0.865 nan 8.240 nan 0.000 0.451 133 I N 0.000 120.697 120.570 0.211 0.000 2.984 133 I HA 0.000 4.171 4.170 0.002 0.000 0.288 133 I CA 0.000 61.422 61.300 0.204 0.000 1.566 133 I CB 0.000 38.093 38.000 0.156 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494