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 1h1h_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 0.000 176.264 176.300 -0.060 0.000 1.140 0 M CA 0.000 55.316 55.300 0.027 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 R N 5.179 125.579 120.500 -0.166 0.000 2.389 1 R HA 0.528 4.868 4.340 0.001 0.000 0.295 1 R C -2.157 173.835 176.300 -0.513 0.000 1.075 1 R CA -0.777 54.987 56.100 -0.561 0.000 1.005 1 R CB 0.728 30.770 30.300 -0.430 0.000 0.987 1 R HN 0.259 nan 8.270 nan 0.000 0.452 2 P HA 0.063 nan 4.420 nan 0.000 0.271 2 P C -2.180 174.884 177.300 -0.394 0.000 1.226 2 P CA -1.272 61.522 63.100 -0.509 0.000 0.765 2 P CB 1.073 32.314 31.700 -0.765 0.000 0.835 3 P HA -0.227 nan 4.420 nan 0.000 0.218 3 P C 1.379 178.527 177.300 -0.254 0.000 1.146 3 P CA 1.627 64.602 63.100 -0.209 0.000 0.820 3 P CB -0.051 31.559 31.700 -0.150 0.000 0.778 4 Q N -0.598 118.947 119.800 -0.425 0.000 2.437 4 Q HA -0.053 4.287 4.340 0.001 0.000 0.210 4 Q C 0.278 175.932 176.000 -0.576 0.000 0.972 4 Q CA 0.748 56.228 55.803 -0.538 0.000 0.903 4 Q CB -0.642 27.655 28.738 -0.734 0.000 0.967 4 Q HN 0.297 nan 8.270 nan 0.000 0.486 5 F N 1.892 121.754 119.950 -0.147 0.000 2.480 5 F HA 0.305 4.832 4.527 0.000 0.000 0.329 5 F C 0.914 176.697 175.800 -0.027 0.000 1.091 5 F CA -1.114 56.846 58.000 -0.066 0.000 0.972 5 F CB 1.569 40.543 39.000 -0.044 0.000 1.150 5 F HN -0.137 nan 8.300 nan 0.000 0.467 6 T N -1.024 113.670 114.554 0.234 0.000 2.754 6 T HA 0.262 4.612 4.350 0.001 0.000 0.286 6 T C 1.265 176.104 174.700 0.231 0.000 0.997 6 T CA -0.606 61.596 62.100 0.169 0.000 0.982 6 T CB 0.935 69.891 68.868 0.147 0.000 1.027 6 T HN 0.665 nan 8.240 nan 0.000 0.529 7 R N 0.340 120.960 120.500 0.200 0.000 2.096 7 R HA -0.037 4.303 4.340 0.001 0.000 0.235 7 R C 2.785 179.278 176.300 0.322 0.000 1.127 7 R CA 1.301 57.554 56.100 0.255 0.000 0.968 7 R CB -0.906 29.504 30.300 0.184 0.000 0.861 7 R HN 0.819 nan 8.270 nan 0.000 0.440 8 A N 1.143 124.127 122.820 0.273 0.000 1.930 8 A HA -0.194 4.126 4.320 0.001 0.000 0.217 8 A C 2.033 179.833 177.584 0.360 0.000 1.175 8 A CA 1.129 53.368 52.037 0.337 0.000 0.627 8 A CB -0.297 18.891 19.000 0.313 0.000 0.815 8 A HN 0.327 nan 8.150 nan 0.000 0.443 9 Q N -1.677 118.277 119.800 0.258 0.000 2.079 9 Q HA -0.169 4.171 4.340 0.001 0.000 0.200 9 Q C 2.073 178.186 176.000 0.188 0.000 0.974 9 Q CA 1.308 57.216 55.803 0.176 0.000 0.840 9 Q CB -0.271 28.585 28.738 0.196 0.000 0.898 9 Q HN 0.912 nan 8.270 nan 0.000 0.430 10 W N 0.451 121.770 121.300 0.032 0.000 2.402 10 W HA -0.193 4.467 4.660 -0.000 0.000 0.286 10 W C 1.706 178.237 176.519 0.021 0.000 1.221 10 W CA 0.559 57.874 57.345 -0.050 0.000 1.257 10 W CB -0.027 29.456 29.460 0.038 0.000 1.120 10 W HN 0.146 nan 8.180 nan 0.000 0.551 11 F N 1.608 121.617 119.950 0.098 0.000 2.113 11 F HA -0.122 4.405 4.527 0.001 0.000 0.297 11 F C 2.366 178.162 175.800 -0.006 0.000 1.103 11 F CA 2.788 60.827 58.000 0.065 0.000 1.248 11 F CB -0.871 38.239 39.000 0.183 0.000 0.999 11 F HN -0.157 nan 8.300 nan 0.000 0.475 12 A N 0.789 123.685 122.820 0.127 0.000 1.902 12 A HA -0.137 4.184 4.320 0.001 0.000 0.217 12 A C 2.313 179.792 177.584 -0.175 0.000 1.181 12 A CA 1.917 53.971 52.037 0.028 0.000 0.623 12 A CB -1.241 17.844 19.000 0.141 0.000 0.818 12 A HN 0.516 nan 8.150 nan 0.000 0.443 13 I N -0.607 119.812 120.570 -0.252 0.000 2.226 13 I HA -0.308 3.863 4.170 0.001 0.000 0.245 13 I C 2.758 178.598 176.117 -0.461 0.000 1.100 13 I CA 1.573 62.667 61.300 -0.342 0.000 1.374 13 I CB -0.335 37.394 38.000 -0.452 0.000 1.057 13 I HN 0.451 nan 8.210 nan 0.000 0.413 14 Q N -0.687 118.625 119.800 -0.814 0.000 2.212 14 Q HA -0.068 4.272 4.340 0.001 0.000 0.199 14 Q C 1.165 176.370 176.000 -1.325 0.000 0.950 14 Q CA 0.876 56.003 55.803 -1.126 0.000 0.863 14 Q CB 0.294 28.124 28.738 -1.513 0.000 0.944 14 Q HN 0.639 nan 8.270 nan 0.000 0.465 15 H N -1.426 117.212 119.070 -0.719 0.000 3.233 15 H HA 0.275 4.831 4.556 0.000 0.000 0.263 15 H C -0.106 174.981 175.328 -0.401 0.000 1.168 15 H CA -0.038 55.569 56.048 -0.736 0.000 1.159 15 H CB 1.576 30.722 29.762 -1.025 0.000 1.593 15 H HN 0.011 nan 8.280 nan 0.000 0.580 16 I N 1.381 121.881 120.570 -0.116 0.000 2.389 16 I HA 0.316 4.487 4.170 0.001 0.000 0.288 16 I C -0.030 176.106 176.117 0.032 0.000 0.999 16 I CA -0.161 61.126 61.300 -0.021 0.000 1.129 16 I CB 1.873 39.887 38.000 0.023 0.000 1.288 16 I HN -0.077 nan 8.210 nan 0.000 0.444 17 S N 5.764 121.464 115.700 0.000 0.000 2.599 17 S HA 0.259 4.729 4.470 0.001 0.000 0.269 17 S C 0.183 174.725 174.600 -0.096 0.000 1.135 17 S CA -0.460 57.675 58.200 -0.108 0.000 1.027 17 S CB 0.865 63.862 63.200 -0.338 0.000 1.129 17 S HN 0.508 nan 8.310 nan 0.000 0.458 18 L N 4.188 125.369 121.223 -0.070 0.000 2.056 18 L HA 0.344 4.684 4.340 0.001 0.000 0.207 18 L C 0.438 177.264 176.870 -0.073 0.000 1.078 18 L CA 1.809 56.617 54.840 -0.052 0.000 0.749 18 L CB -0.122 41.920 42.059 -0.028 0.000 0.901 18 L HN 0.693 nan 8.230 nan 0.000 0.433 19 N N 0.022 118.663 118.700 -0.098 0.000 2.790 19 N HA 0.314 5.054 4.740 0.001 0.000 0.256 19 N C -2.492 172.925 175.510 -0.156 0.000 1.409 19 N CA -0.896 52.091 53.050 -0.105 0.000 0.799 19 N CB 0.968 39.409 38.487 -0.075 0.000 1.170 19 N HN 0.107 nan 8.380 nan 0.000 0.507 20 P HA 0.309 nan 4.420 nan 0.000 0.274 20 P C -1.994 175.168 177.300 -0.230 0.000 1.231 20 P CA -0.655 62.249 63.100 -0.326 0.000 0.790 20 P CB 0.458 31.866 31.700 -0.486 0.000 0.951 21 P HA 0.322 nan 4.420 nan 0.000 0.306 21 P C -0.400 176.818 177.300 -0.135 0.000 1.309 21 P CA -0.723 62.288 63.100 -0.148 0.000 0.759 21 P CB 0.905 32.526 31.700 -0.132 0.000 1.314 22 R N -1.013 119.438 120.500 -0.082 0.000 2.697 22 R HA 0.014 4.355 4.340 0.001 0.000 0.265 22 R C 1.513 177.780 176.300 -0.056 0.000 1.009 22 R CA -0.211 55.860 56.100 -0.048 0.000 1.099 22 R CB -0.318 29.972 30.300 -0.017 0.000 0.965 22 R HN 0.469 nan 8.270 nan 0.000 0.428 23 c N 1.360 119.949 118.600 -0.018 0.000 2.413 23 c HA -0.137 4.434 4.570 0.001 0.000 0.276 23 c C 2.591 176.655 174.090 -0.042 0.000 1.248 23 c CA 1.220 57.532 56.329 -0.028 0.000 1.742 23 c CB -0.666 41.873 42.510 0.048 0.000 2.017 23 c HN 0.844 nan 8.230 nan 0.000 0.481 24 T N 1.040 115.636 114.554 0.070 0.000 2.803 24 T HA -0.119 4.231 4.350 0.001 0.000 0.269 24 T C 1.557 176.281 174.700 0.040 0.000 1.052 24 T CA 1.385 63.562 62.100 0.128 0.000 1.136 24 T CB -0.227 68.717 68.868 0.126 0.000 0.864 24 T HN 0.524 nan 8.240 nan 0.000 0.467 25 I N 0.707 121.272 120.570 -0.008 0.000 2.400 25 I HA -0.015 4.155 4.170 0.001 0.000 0.248 25 I C 2.884 178.965 176.117 -0.060 0.000 1.109 25 I CA 0.771 62.053 61.300 -0.030 0.000 1.425 25 I CB -0.419 37.556 38.000 -0.042 0.000 1.094 25 I HN 0.157 nan 8.210 nan 0.000 0.425 26 A N 0.868 123.625 122.820 -0.105 0.000 1.933 26 A HA -0.177 4.143 4.320 0.001 0.000 0.218 26 A C 2.264 179.808 177.584 -0.068 0.000 1.175 26 A CA 1.356 53.311 52.037 -0.137 0.000 0.628 26 A CB -0.378 18.451 19.000 -0.285 0.000 0.814 26 A HN 0.276 nan 8.150 nan 0.000 0.444 27 M N -0.468 119.065 119.600 -0.111 0.000 2.476 27 M HA -0.030 4.450 4.480 0.001 0.000 0.262 27 M C 1.956 178.228 176.300 -0.046 0.000 1.079 27 M CA 0.866 56.072 55.300 -0.157 0.000 1.104 27 M CB -1.149 31.148 32.600 -0.506 0.000 1.409 27 M HN 0.433 nan 8.290 nan 0.000 0.467 28 R N 0.214 120.708 120.500 -0.011 0.000 2.091 28 R HA -0.121 4.220 4.340 0.001 0.000 0.238 28 R C 2.252 178.574 176.300 0.037 0.000 1.136 28 R CA 1.693 57.807 56.100 0.023 0.000 0.959 28 R CB -0.633 29.675 30.300 0.015 0.000 0.856 28 R HN 0.387 nan 8.270 nan 0.000 0.437 29 A N 0.982 123.829 122.820 0.044 0.000 1.972 29 A HA -0.113 4.208 4.320 0.001 0.000 0.219 29 A C 2.117 179.831 177.584 0.217 0.000 1.169 29 A CA 1.147 53.249 52.037 0.109 0.000 0.635 29 A CB -0.359 18.697 19.000 0.093 0.000 0.810 29 A HN 0.190 nan 8.150 nan 0.000 0.446 30 I N -0.300 120.350 120.570 0.134 0.000 2.333 30 I HA -0.163 4.007 4.170 0.001 0.000 0.246 30 I C 1.745 178.027 176.117 0.275 0.000 1.106 30 I CA 0.830 62.243 61.300 0.188 0.000 1.411 30 I CB -0.351 37.609 38.000 -0.066 0.000 1.082 30 I HN 0.247 nan 8.210 nan 0.000 0.420 31 N N 1.054 119.847 118.700 0.154 0.000 2.459 31 N HA -0.163 4.577 4.740 0.001 0.000 0.181 31 N C 1.543 177.115 175.510 0.104 0.000 1.046 31 N CA 0.634 53.773 53.050 0.148 0.000 0.904 31 N CB -0.632 37.928 38.487 0.122 0.000 0.964 31 N HN 0.433 nan 8.380 nan 0.000 0.444 32 N N 0.555 119.279 118.700 0.039 0.000 2.205 32 N HA -0.190 4.550 4.740 0.001 0.000 0.186 32 N C 0.259 175.627 175.510 -0.236 0.000 1.015 32 N CA 1.017 53.974 53.050 -0.155 0.000 0.862 32 N CB -0.031 38.266 38.487 -0.316 0.000 0.986 32 N HN 0.268 nan 8.380 nan 0.000 0.429 33 Y N 0.463 120.870 120.300 0.179 0.000 2.493 33 Y HA 0.325 4.876 4.550 0.001 0.000 0.275 33 Y C 0.707 176.709 175.900 0.170 0.000 1.183 33 Y CA -0.226 57.969 58.100 0.160 0.000 1.258 33 Y CB 0.335 38.884 38.460 0.148 0.000 1.108 33 Y HN -0.116 nan 8.280 nan 0.000 0.521 34 R N -1.574 119.088 120.500 0.270 0.000 2.902 34 R HA 0.152 4.492 4.340 0.001 0.000 0.258 34 R C 0.500 176.967 176.300 0.278 0.000 1.071 34 R CA -0.733 55.530 56.100 0.272 0.000 1.024 34 R CB 1.047 31.496 30.300 0.249 0.000 1.184 34 R HN 0.313 nan 8.270 nan 0.000 0.492 35 W N 0.755 122.104 121.300 0.083 0.000 2.539 35 W HA 0.146 4.807 4.660 0.000 0.000 0.281 35 W C -0.286 176.266 176.519 0.054 0.000 1.220 35 W CA 0.788 58.168 57.345 0.058 0.000 1.332 35 W CB 0.666 30.157 29.460 0.050 0.000 1.095 35 W HN 0.262 nan 8.180 nan 0.000 0.571 36 R N -0.200 120.398 120.500 0.163 0.000 2.795 36 R HA 0.234 4.574 4.340 0.001 0.000 0.275 36 R C -0.817 175.539 176.300 0.094 0.000 0.981 36 R CA -0.626 55.508 56.100 0.057 0.000 0.917 36 R CB 1.130 31.495 30.300 0.108 0.000 1.202 36 R HN -0.207 nan 8.270 nan 0.000 0.469 37 c N 1.879 120.518 118.600 0.065 0.000 2.657 37 c HA 0.079 4.649 4.570 0.001 0.000 0.420 37 c C 1.186 175.368 174.090 0.153 0.000 1.323 37 c CA -0.034 56.368 56.329 0.122 0.000 1.894 37 c CB -0.296 42.273 42.510 0.098 0.000 2.681 37 c HN 0.528 nan 8.230 nan 0.000 0.613 38 K N 2.786 123.314 120.400 0.214 0.000 2.451 38 K HA -0.028 4.293 4.320 0.001 0.000 0.280 38 K C 1.457 178.193 176.600 0.227 0.000 1.020 38 K CA 0.033 56.435 56.287 0.192 0.000 1.008 38 K CB 0.255 32.842 32.500 0.145 0.000 0.917 38 K HN 0.723 nan 8.250 nan 0.000 0.478 39 N N 2.387 121.173 118.700 0.144 0.000 2.188 39 N HA -0.166 4.574 4.740 0.001 0.000 0.184 39 N C -0.233 175.368 175.510 0.152 0.000 1.018 39 N CA 1.121 54.236 53.050 0.109 0.000 0.858 39 N CB 0.343 38.871 38.487 0.067 0.000 0.989 39 N HN 0.620 nan 8.380 nan 0.000 0.426 40 Q N 0.225 120.112 119.800 0.146 0.000 2.353 40 Q HA 0.379 4.719 4.340 0.001 0.000 0.275 40 Q C -2.164 173.877 176.000 0.068 0.000 1.029 40 Q CA -0.801 55.080 55.803 0.129 0.000 0.848 40 Q CB 1.612 30.396 28.738 0.077 0.000 1.390 40 Q HN 0.096 nan 8.270 nan 0.000 0.401 41 N N 0.777 119.491 118.700 0.022 0.000 2.324 41 N HA 0.639 5.379 4.740 0.001 0.000 0.285 41 N C -1.895 173.527 175.510 -0.148 0.000 1.076 41 N CA -0.274 52.700 53.050 -0.127 0.000 0.864 41 N CB 2.511 40.807 38.487 -0.319 0.000 1.632 41 N HN 0.581 nan 8.380 nan 0.000 0.478 42 T N 2.491 116.937 114.554 -0.180 0.000 2.807 42 T HA 0.500 4.850 4.350 0.001 0.000 0.279 42 T C -1.097 173.391 174.700 -0.353 0.000 0.993 42 T CA -0.176 61.814 62.100 -0.183 0.000 0.970 42 T CB 0.208 69.024 68.868 -0.085 0.000 0.950 42 T HN 0.243 nan 8.240 nan 0.000 0.441 43 F N 2.587 122.444 119.950 -0.155 0.000 2.427 43 F HA 0.492 5.020 4.527 0.000 0.000 0.346 43 F C 0.133 175.811 175.800 -0.203 0.000 1.120 43 F CA -1.143 56.748 58.000 -0.181 0.000 1.033 43 F CB 1.004 39.894 39.000 -0.182 0.000 1.126 43 F HN 0.245 nan 8.300 nan 0.000 0.462 44 L N 4.777 125.969 121.223 -0.051 0.000 2.290 44 L HA 0.440 4.781 4.340 0.001 0.000 0.284 44 L C 0.406 177.240 176.870 -0.060 0.000 1.078 44 L CA -0.561 54.202 54.840 -0.127 0.000 0.815 44 L CB 0.731 42.611 42.059 -0.299 0.000 1.162 44 L HN 0.509 nan 8.230 nan 0.000 0.435 45 R N 2.436 122.909 120.500 -0.045 0.000 3.266 45 R HA 0.253 4.594 4.340 0.001 0.000 0.224 45 R C -0.084 176.208 176.300 -0.014 0.000 1.525 45 R CA -0.049 56.032 56.100 -0.031 0.000 1.364 45 R CB 0.395 30.675 30.300 -0.033 0.000 1.276 45 R HN 0.637 nan 8.270 nan 0.000 0.660 46 T N -0.559 113.986 114.554 -0.014 0.000 2.626 46 T HA 0.332 4.683 4.350 0.001 0.000 0.299 46 T C -0.841 173.873 174.700 0.023 0.000 1.181 46 T CA -0.481 61.627 62.100 0.014 0.000 1.053 46 T CB 1.597 70.481 68.868 0.025 0.000 1.566 46 T HN 0.402 nan 8.240 nan 0.000 0.486 47 T N -0.390 114.190 114.554 0.044 0.000 2.940 47 T HA 0.539 4.889 4.350 0.001 0.000 0.288 47 T C 0.823 175.580 174.700 0.095 0.000 1.033 47 T CA -0.623 61.523 62.100 0.077 0.000 1.033 47 T CB 1.138 70.055 68.868 0.081 0.000 1.079 47 T HN 0.480 nan 8.240 nan 0.000 0.496 48 F N 1.895 121.849 119.950 0.006 0.000 2.126 48 F HA 0.012 4.538 4.527 -0.000 0.000 0.299 48 F C 2.558 178.303 175.800 -0.091 0.000 1.096 48 F CA 1.987 59.982 58.000 -0.009 0.000 1.255 48 F CB -0.787 38.215 39.000 0.004 0.000 0.997 48 F HN 0.795 nan 8.300 nan 0.000 0.479 49 A N 0.177 123.037 122.820 0.067 0.000 1.940 49 A HA -0.268 4.052 4.320 0.001 0.000 0.219 49 A C 2.010 179.526 177.584 -0.113 0.000 1.176 49 A CA 2.176 54.184 52.037 -0.049 0.000 0.631 49 A CB -1.186 17.883 19.000 0.115 0.000 0.814 49 A HN 0.641 nan 8.150 nan 0.000 0.446 50 N N -0.403 118.267 118.700 -0.049 0.000 2.244 50 N HA -0.080 4.660 4.740 0.001 0.000 0.183 50 N C 1.493 176.975 175.510 -0.047 0.000 1.016 50 N CA 1.140 54.177 53.050 -0.022 0.000 0.866 50 N CB -0.128 38.384 38.487 0.041 0.000 0.980 50 N HN 0.304 nan 8.380 nan 0.000 0.430 51 V N 0.730 120.575 119.914 -0.116 0.000 2.453 51 V HA -0.139 3.981 4.120 0.001 0.000 0.247 51 V C 2.247 178.186 176.094 -0.259 0.000 1.048 51 V CA 1.083 63.319 62.300 -0.107 0.000 1.049 51 V CB -0.353 31.362 31.823 -0.179 0.000 0.672 51 V HN 0.121 nan 8.190 nan 0.000 0.457 52 V N 0.883 120.525 119.914 -0.453 0.000 2.392 52 V HA -0.260 3.860 4.120 0.001 0.000 0.249 52 V C 2.347 178.284 176.094 -0.262 0.000 1.059 52 V CA 2.064 64.092 62.300 -0.453 0.000 1.051 52 V CB -0.834 30.599 31.823 -0.650 0.000 0.658 52 V HN 0.593 nan 8.190 nan 0.000 0.455 53 N N 0.094 118.682 118.700 -0.187 0.000 2.188 53 N HA -0.102 4.639 4.740 0.001 0.000 0.184 53 N C 1.795 177.213 175.510 -0.153 0.000 1.018 53 N CA 1.302 54.275 53.050 -0.129 0.000 0.858 53 N CB -0.210 38.228 38.487 -0.082 0.000 0.989 53 N HN 0.379 nan 8.380 nan 0.000 0.426 54 V N 0.901 120.730 119.914 -0.141 0.000 2.490 54 V HA -0.229 3.891 4.120 0.001 0.000 0.250 54 V C 2.488 178.426 176.094 -0.260 0.000 1.061 54 V CA 1.038 63.251 62.300 -0.146 0.000 1.064 54 V CB -0.627 31.157 31.823 -0.065 0.000 0.670 54 V HN 0.351 nan 8.190 nan 0.000 0.461 55 c N 0.845 119.247 118.600 -0.331 0.000 2.425 55 c HA -0.065 4.505 4.570 0.001 0.000 0.277 55 c C 2.699 176.342 174.090 -0.746 0.000 1.280 55 c CA 0.926 56.893 56.329 -0.604 0.000 1.744 55 c CB -1.592 40.704 42.510 -0.357 0.000 1.989 55 c HN 0.665 nan 8.230 nan 0.000 0.491 56 G N 0.953 109.530 108.800 -0.372 0.000 2.956 56 G HA2 -0.001 3.959 3.960 0.001 0.000 0.207 56 G HA3 -0.001 3.959 3.960 0.001 0.000 0.207 56 G C 0.378 175.167 174.900 -0.184 0.000 1.162 56 G CA 0.068 45.024 45.100 -0.240 0.000 0.796 56 G HN 0.866 nan 8.290 nan 0.000 0.527 57 N N -1.486 117.087 118.700 -0.212 0.000 2.681 57 N HA 0.207 4.947 4.740 0.001 0.000 0.311 57 N C -0.182 175.368 175.510 0.065 0.000 1.303 57 N CA -0.863 52.145 53.050 -0.070 0.000 0.926 57 N CB 0.433 38.875 38.487 -0.075 0.000 1.136 57 N HN -0.212 nan 8.380 nan 0.000 0.592 58 Q N 0.786 120.617 119.800 0.053 0.000 2.304 58 Q HA -0.060 4.281 4.340 0.001 0.000 0.315 58 Q C -0.625 175.447 176.000 0.120 0.000 1.075 58 Q CA 0.551 56.389 55.803 0.058 0.000 0.988 58 Q CB 0.583 29.317 28.738 -0.005 0.000 1.146 58 Q HN 0.534 nan 8.270 nan 0.000 0.383 59 S N 3.484 119.211 115.700 0.044 0.000 2.554 59 S HA 0.720 5.190 4.470 0.001 0.000 0.278 59 S C -0.109 174.402 174.600 -0.148 0.000 1.242 59 S CA -0.722 57.396 58.200 -0.136 0.000 1.051 59 S CB 0.328 63.485 63.200 -0.072 0.000 0.986 59 S HN 0.491 nan 8.310 nan 0.000 0.502 60 I N 0.734 121.171 120.570 -0.221 0.000 3.095 60 I HA 0.619 4.789 4.170 0.001 0.000 0.310 60 I C -0.692 175.346 176.117 -0.132 0.000 1.196 60 I CA -1.472 59.745 61.300 -0.140 0.000 0.985 60 I CB 1.849 39.779 38.000 -0.118 0.000 1.250 60 I HN 0.406 nan 8.210 nan 0.000 0.446 61 R N 1.499 121.949 120.500 -0.085 0.000 2.438 61 R HA 0.359 4.699 4.340 0.001 0.000 0.287 61 R C -0.855 175.416 176.300 -0.048 0.000 1.077 61 R CA -0.502 55.561 56.100 -0.062 0.000 1.034 61 R CB 0.705 30.979 30.300 -0.044 0.000 0.993 61 R HN 0.624 nan 8.270 nan 0.000 0.459 62 c N 6.111 124.695 118.600 -0.027 0.000 2.651 62 c HA 0.057 4.627 4.570 0.001 0.000 0.410 62 c C -0.795 173.310 174.090 0.025 0.000 1.372 62 c CA -1.270 55.068 56.329 0.015 0.000 1.707 62 c CB 0.059 42.600 42.510 0.053 0.000 2.501 62 c HN 0.670 nan 8.230 nan 0.000 0.598 63 P HA -0.189 nan 4.420 nan 0.000 0.216 63 P C 1.335 178.576 177.300 -0.098 0.000 1.157 63 P CA 1.651 64.725 63.100 -0.043 0.000 0.880 63 P CB -0.101 31.578 31.700 -0.035 0.000 0.791 64 H N -2.829 116.263 119.070 0.037 0.000 2.555 64 H HA 0.149 4.705 4.556 0.000 0.000 0.269 64 H C 0.555 175.905 175.328 0.037 0.000 0.988 64 H CA 0.764 56.840 56.048 0.046 0.000 1.178 64 H CB -0.105 29.704 29.762 0.078 0.000 1.373 64 H HN 0.251 nan 8.280 nan 0.000 0.588 65 N N 0.272 119.036 118.700 0.105 0.000 2.839 65 N HA 0.045 4.785 4.740 0.001 0.000 0.230 65 N C 0.304 175.831 175.510 0.028 0.000 1.388 65 N CA -0.195 52.891 53.050 0.060 0.000 0.747 65 N CB 0.663 39.188 38.487 0.063 0.000 1.411 65 N HN -0.040 nan 8.380 nan 0.000 0.556 66 R N -0.456 120.048 120.500 0.007 0.000 2.303 66 R HA -0.086 4.254 4.340 0.001 0.000 0.225 66 R C 1.843 178.138 176.300 -0.009 0.000 1.114 66 R CA 1.772 57.867 56.100 -0.008 0.000 1.007 66 R CB -0.180 30.109 30.300 -0.017 0.000 0.861 66 R HN 0.529 nan 8.270 nan 0.000 0.471 67 T N -1.733 112.820 114.554 -0.002 0.000 3.035 67 T HA 0.013 4.363 4.350 0.001 0.000 0.268 67 T C 0.553 175.249 174.700 -0.007 0.000 1.109 67 T CA 0.413 62.510 62.100 -0.004 0.000 1.119 67 T CB 0.068 68.935 68.868 -0.001 0.000 0.900 67 T HN -0.116 nan 8.240 nan 0.000 0.503 68 L N 2.590 123.810 121.223 -0.005 0.000 2.264 68 L HA 0.493 4.833 4.340 0.001 0.000 0.289 68 L C 0.371 177.225 176.870 -0.027 0.000 1.044 68 L CA -0.382 54.452 54.840 -0.010 0.000 0.807 68 L CB 1.118 43.177 42.059 0.001 0.000 1.192 68 L HN 0.082 nan 8.230 nan 0.000 0.425 69 N N 2.194 120.872 118.700 -0.037 0.000 2.671 69 N HA 0.171 4.912 4.740 0.001 0.000 0.303 69 N C -0.232 175.223 175.510 -0.092 0.000 1.351 69 N CA 0.106 53.119 53.050 -0.062 0.000 0.991 69 N CB 0.045 38.504 38.487 -0.047 0.000 1.307 69 N HN 0.463 nan 8.380 nan 0.000 0.512 70 N N -0.563 118.076 118.700 -0.100 0.000 2.291 70 N HA 0.145 4.885 4.740 0.001 0.000 0.244 70 N C -0.810 174.561 175.510 -0.232 0.000 1.216 70 N CA -0.182 52.798 53.050 -0.118 0.000 0.879 70 N CB 0.353 38.828 38.487 -0.019 0.000 1.167 70 N HN 0.201 nan 8.380 nan 0.000 0.515 71 c N 0.910 119.317 118.600 -0.322 0.000 2.351 71 c HA 0.470 5.040 4.570 0.001 0.000 0.359 71 c C -0.014 173.700 174.090 -0.627 0.000 1.193 71 c CA -0.315 55.830 56.329 -0.306 0.000 2.270 71 c CB 0.731 43.173 42.510 -0.114 0.000 2.369 71 c HN 0.399 nan 8.230 nan 0.000 0.553 72 H N 1.363 120.409 119.070 -0.040 0.000 2.856 72 H HA 0.367 4.924 4.556 0.001 0.000 0.355 72 H C -0.673 174.594 175.328 -0.101 0.000 1.079 72 H CA -0.477 55.528 56.048 -0.072 0.000 1.240 72 H CB 1.430 31.146 29.762 -0.077 0.000 1.701 72 H HN 0.566 nan 8.280 nan 0.000 0.527 73 R N 1.727 122.200 120.500 -0.045 0.000 2.428 73 R HA 0.281 4.621 4.340 0.001 0.000 0.294 73 R C 0.081 176.239 176.300 -0.237 0.000 1.000 73 R CA -0.474 55.536 56.100 -0.151 0.000 0.960 73 R CB 1.065 31.259 30.300 -0.177 0.000 1.076 73 R HN 0.772 nan 8.270 nan 0.000 0.475 74 S N 2.747 118.205 115.700 -0.403 0.000 2.579 74 S HA 0.058 4.529 4.470 0.001 0.000 0.275 74 S C 1.119 175.638 174.600 -0.136 0.000 1.345 74 S CA -0.520 57.443 58.200 -0.394 0.000 1.031 74 S CB 1.267 64.037 63.200 -0.717 0.000 0.892 74 S HN 0.835 nan 8.310 nan 0.000 0.529 75 R N 1.019 121.428 120.500 -0.151 0.000 2.127 75 R HA 0.246 4.587 4.340 0.001 0.000 0.217 75 R C -0.056 176.419 176.300 0.292 0.000 1.074 75 R CA 0.386 56.402 56.100 -0.140 0.000 0.991 75 R CB -0.226 29.808 30.300 -0.444 0.000 0.895 75 R HN 0.602 nan 8.270 nan 0.000 0.450 76 F N 0.953 121.052 119.950 0.248 0.000 2.556 76 F HA 0.498 5.026 4.527 0.001 0.000 0.327 76 F C 0.479 176.248 175.800 -0.051 0.000 1.059 76 F CA -1.850 56.255 58.000 0.175 0.000 0.953 76 F CB 1.728 40.762 39.000 0.057 0.000 1.227 76 F HN -0.291 nan 8.300 nan 0.000 0.478 77 R N 1.074 121.433 120.500 -0.235 0.000 2.490 77 R HA 0.437 4.777 4.340 0.001 0.000 0.280 77 R C -0.981 175.270 176.300 -0.081 0.000 1.077 77 R CA -0.405 55.432 56.100 -0.438 0.000 1.065 77 R CB 1.660 31.605 30.300 -0.591 0.000 1.003 77 R HN 0.367 nan 8.270 nan 0.000 0.470 78 V N 4.992 124.913 119.914 0.011 0.000 2.769 78 V HA 0.475 4.596 4.120 0.001 0.000 0.312 78 V C -2.233 173.871 176.094 0.017 0.000 1.061 78 V CA -2.738 59.605 62.300 0.072 0.000 0.931 78 V CB 2.318 34.261 31.823 0.200 0.000 1.010 78 V HN 0.680 nan 8.190 nan 0.000 0.433 79 P HA 0.290 nan 4.420 nan 0.000 0.271 79 P C -1.280 175.995 177.300 -0.042 0.000 1.218 79 P CA 0.153 63.238 63.100 -0.025 0.000 0.780 79 P CB 0.738 32.424 31.700 -0.023 0.000 0.901 80 L N 1.631 122.809 121.223 -0.075 0.000 2.359 80 L HA 0.634 4.974 4.340 0.001 0.000 0.256 80 L C -0.557 176.222 176.870 -0.152 0.000 1.026 80 L CA -1.265 53.490 54.840 -0.142 0.000 0.828 80 L CB 1.784 43.682 42.059 -0.269 0.000 1.406 80 L HN 0.149 nan 8.230 nan 0.000 0.413 81 L N 0.951 122.084 121.223 -0.150 0.000 2.406 81 L HA 0.497 4.837 4.340 0.001 0.000 0.270 81 L C -0.928 175.898 176.870 -0.074 0.000 0.982 81 L CA -0.021 54.782 54.840 -0.061 0.000 0.843 81 L CB 0.907 42.981 42.059 0.024 0.000 1.225 81 L HN 0.408 nan 8.230 nan 0.000 0.412 82 H N 3.773 122.882 119.070 0.064 0.000 2.502 82 H HA 0.391 4.947 4.556 0.001 0.000 0.327 82 H C -0.783 174.591 175.328 0.076 0.000 1.099 82 H CA -0.339 55.739 56.048 0.050 0.000 1.323 82 H CB 1.477 31.262 29.762 0.038 0.000 1.450 82 H HN 0.616 nan 8.280 nan 0.000 0.502 83 c N 4.210 122.927 118.600 0.194 0.000 2.281 83 c HA 0.212 4.782 4.570 0.001 0.000 0.323 83 c C -0.046 174.222 174.090 0.297 0.000 1.270 83 c CA -0.926 55.517 56.329 0.189 0.000 1.559 83 c CB -0.004 42.518 42.510 0.019 0.000 2.239 83 c HN 0.658 nan 8.230 nan 0.000 0.488 84 D N 2.898 123.485 120.400 0.310 0.000 2.256 84 D HA 0.286 4.926 4.640 0.001 0.000 0.240 84 D C -0.187 176.189 176.300 0.126 0.000 1.062 84 D CA -0.357 53.772 54.000 0.216 0.000 0.832 84 D CB 1.911 42.770 40.800 0.097 0.000 1.135 84 D HN 0.355 nan 8.370 nan 0.000 0.484 85 L N 2.671 123.868 121.223 -0.045 0.000 2.455 85 L HA 0.122 4.462 4.340 0.001 0.000 0.272 85 L C 0.757 177.478 176.870 -0.249 0.000 1.174 85 L CA 0.437 54.998 54.840 -0.465 0.000 0.869 85 L CB 0.364 42.215 42.059 -0.347 0.000 1.130 85 L HN 0.455 nan 8.230 nan 0.000 0.474 86 I N 3.062 123.465 120.570 -0.279 0.000 2.628 86 I HA -0.007 4.163 4.170 0.001 0.000 0.255 86 I C 0.509 176.553 176.117 -0.121 0.000 1.119 86 I CA 0.251 61.464 61.300 -0.145 0.000 1.448 86 I CB -0.141 37.794 38.000 -0.109 0.000 1.133 86 I HN 0.747 nan 8.210 nan 0.000 0.438 87 N N 3.154 121.764 118.700 -0.150 0.000 3.105 87 N HA 0.210 4.950 4.740 0.001 0.000 0.256 87 N C -2.701 172.751 175.510 -0.096 0.000 1.174 87 N CA -1.485 51.503 53.050 -0.103 0.000 1.030 87 N CB 0.044 38.475 38.487 -0.092 0.000 1.305 87 N HN 0.114 nan 8.380 nan 0.000 0.509 88 P HA 0.173 nan 4.420 nan 0.000 0.282 88 P C 0.964 178.246 177.300 -0.030 0.000 1.274 88 P CA 0.493 63.563 63.100 -0.049 0.000 0.770 88 P CB 0.995 32.674 31.700 -0.035 0.000 0.867 89 G N 3.352 112.138 108.800 -0.023 0.000 2.353 89 G HA2 -0.404 3.557 3.960 0.001 0.000 0.258 89 G HA3 -0.404 3.557 3.960 0.001 0.000 0.258 89 G C 0.858 175.744 174.900 -0.024 0.000 1.013 89 G CA 0.683 45.775 45.100 -0.013 0.000 0.622 89 G HN 0.758 nan 8.290 nan 0.000 0.535 90 A N 0.516 123.316 122.820 -0.033 0.000 2.582 90 A HA 0.409 4.729 4.320 0.001 0.000 0.183 90 A C 1.194 178.754 177.584 -0.041 0.000 1.414 90 A CA 1.660 53.676 52.037 -0.034 0.000 0.708 90 A CB -0.596 18.381 19.000 -0.038 0.000 1.020 90 A HN 0.704 nan 8.150 nan 0.000 0.517 91 Q N 0.686 120.458 119.800 -0.047 0.000 2.386 91 Q HA 0.103 4.444 4.340 0.001 0.000 0.282 91 Q C -0.491 175.474 176.000 -0.058 0.000 1.050 91 Q CA -0.289 55.484 55.803 -0.049 0.000 0.918 91 Q CB 0.051 28.761 28.738 -0.047 0.000 1.266 91 Q HN 0.587 nan 8.270 nan 0.000 0.423 92 N N 0.992 119.655 118.700 -0.063 0.000 2.273 92 N HA -0.111 4.630 4.740 0.001 0.000 0.227 92 N C 0.487 175.948 175.510 -0.081 0.000 1.292 92 N CA 0.235 53.234 53.050 -0.085 0.000 0.875 92 N CB 0.311 38.747 38.487 -0.084 0.000 1.105 92 N HN 0.599 nan 8.380 nan 0.000 0.434 93 I N 0.126 120.629 120.570 -0.112 0.000 3.456 93 I HA -0.160 4.010 4.170 0.001 0.000 0.291 93 I C 0.858 176.944 176.117 -0.051 0.000 1.307 93 I CA 0.610 61.860 61.300 -0.083 0.000 1.333 93 I CB -0.258 37.661 38.000 -0.134 0.000 1.032 93 I HN 0.563 nan 8.210 nan 0.000 0.506 94 S N -0.697 114.970 115.700 -0.055 0.000 2.497 94 S HA 0.155 4.625 4.470 0.001 0.000 0.218 94 S C 0.579 175.170 174.600 -0.016 0.000 1.023 94 S CA -0.261 57.917 58.200 -0.036 0.000 0.913 94 S CB -0.130 63.042 63.200 -0.047 0.000 0.800 94 S HN 0.475 nan 8.310 nan 0.000 0.505 95 N N 0.971 119.659 118.700 -0.019 0.000 2.757 95 N HA 0.411 5.152 4.740 0.001 0.000 0.296 95 N C -1.551 173.952 175.510 -0.012 0.000 1.874 95 N CA -0.339 52.705 53.050 -0.010 0.000 0.885 95 N CB 0.727 39.202 38.487 -0.020 0.000 1.242 95 N HN 0.235 nan 8.380 nan 0.000 0.488 96 c N 0.908 119.516 118.600 0.013 0.000 2.330 96 c HA 0.487 5.058 4.570 0.001 0.000 0.344 96 c C 0.539 174.637 174.090 0.013 0.000 1.273 96 c CA -0.891 55.427 56.329 -0.019 0.000 1.879 96 c CB 0.058 42.577 42.510 0.015 0.000 2.376 96 c HN 0.436 nan 8.230 nan 0.000 0.534 97 R N 1.827 122.264 120.500 -0.106 0.000 2.589 97 R HA 0.598 4.938 4.340 0.001 0.000 0.293 97 R C -1.582 174.600 176.300 -0.197 0.000 0.963 97 R CA -0.486 55.593 56.100 -0.035 0.000 0.905 97 R CB 1.685 31.968 30.300 -0.029 0.000 1.144 97 R HN 0.664 nan 8.270 nan 0.000 0.459 98 Y N -0.355 119.954 120.300 0.014 0.000 2.524 98 Y HA 0.534 5.084 4.550 0.001 0.000 0.344 98 Y C 0.101 176.015 175.900 0.022 0.000 1.012 98 Y CA -0.865 57.248 58.100 0.022 0.000 1.068 98 Y CB 2.160 40.641 38.460 0.035 0.000 1.249 98 Y HN 0.658 nan 8.280 nan 0.000 0.468 99 A N 1.364 124.286 122.820 0.170 0.000 2.312 99 A HA 0.595 4.915 4.320 0.001 0.000 0.326 99 A C -1.212 176.452 177.584 0.135 0.000 1.172 99 A CA -0.700 51.404 52.037 0.110 0.000 0.821 99 A CB 0.236 19.276 19.000 0.066 0.000 1.166 99 A HN 0.783 nan 8.150 nan 0.000 0.493 100 D N 0.642 121.101 120.400 0.097 0.000 2.198 100 D HA 0.541 5.181 4.640 0.001 0.000 0.245 100 D C -0.047 176.305 176.300 0.087 0.000 1.079 100 D CA 0.123 54.178 54.000 0.091 0.000 0.854 100 D CB 0.955 41.789 40.800 0.056 0.000 1.148 100 D HN 0.470 nan 8.370 nan 0.000 0.456 101 R N 2.829 123.398 120.500 0.115 0.000 2.500 101 R HA 0.345 4.685 4.340 0.001 0.000 0.299 101 R C -2.895 173.492 176.300 0.144 0.000 1.038 101 R CA -1.905 54.270 56.100 0.125 0.000 0.903 101 R CB 1.294 31.680 30.300 0.142 0.000 1.177 101 R HN 0.240 nan 8.270 nan 0.000 0.455 102 P HA 0.359 nan 4.420 nan 0.000 0.274 102 P C -0.629 176.730 177.300 0.098 0.000 1.237 102 P CA -0.246 62.889 63.100 0.057 0.000 0.793 102 P CB 1.388 33.105 31.700 0.029 0.000 0.977 103 G N 0.258 109.087 108.800 0.049 0.000 2.600 103 G HA2 0.681 4.642 3.960 0.001 0.000 0.293 103 G HA3 0.681 4.642 3.960 0.001 0.000 0.293 103 G C -1.893 173.015 174.900 0.012 0.000 1.408 103 G CA -0.703 44.444 45.100 0.080 0.000 0.782 103 G HN 0.561 nan 8.290 nan 0.000 0.482 104 R N 0.053 120.564 120.500 0.018 0.000 2.542 104 R HA 0.586 4.926 4.340 0.001 0.000 0.284 104 R C -0.496 175.778 176.300 -0.045 0.000 1.167 104 R CA -0.648 55.437 56.100 -0.025 0.000 1.000 104 R CB 1.124 31.395 30.300 -0.048 0.000 1.229 104 R HN 0.983 nan 8.270 nan 0.000 0.416 105 R N 2.312 122.780 120.500 -0.053 0.000 2.764 105 R HA 0.354 4.694 4.340 0.001 0.000 0.276 105 R C -1.320 174.939 176.300 -0.069 0.000 1.021 105 R CA -0.950 55.090 56.100 -0.099 0.000 0.870 105 R CB 0.441 30.766 30.300 0.042 0.000 1.293 105 R HN 0.080 nan 8.270 nan 0.000 0.469 106 F N 0.964 120.964 119.950 0.082 0.000 2.406 106 F HA 0.372 4.899 4.527 0.000 0.000 0.327 106 F C 0.311 176.165 175.800 0.091 0.000 1.153 106 F CA 0.205 58.225 58.000 0.033 0.000 1.218 106 F CB 0.482 39.472 39.000 -0.016 0.000 1.215 106 F HN 0.422 nan 8.300 nan 0.000 0.570 107 Y N -1.656 118.780 120.300 0.226 0.000 2.570 107 Y HA 0.816 5.366 4.550 0.000 0.000 0.345 107 Y C -1.612 174.343 175.900 0.090 0.000 1.014 107 Y CA -1.757 56.412 58.100 0.116 0.000 1.063 107 Y CB 1.010 39.507 38.460 0.061 0.000 1.272 107 Y HN 0.241 nan 8.280 nan 0.000 0.477 108 V N 3.818 123.870 119.914 0.230 0.000 2.443 108 V HA 0.598 4.718 4.120 0.001 0.000 0.293 108 V C -0.418 175.770 176.094 0.158 0.000 1.021 108 V CA -0.728 61.645 62.300 0.122 0.000 0.848 108 V CB 1.151 33.015 31.823 0.067 0.000 0.998 108 V HN 0.885 nan 8.190 nan 0.000 0.424 109 V N 2.015 122.027 119.914 0.164 0.000 2.815 109 V HA 1.024 5.145 4.120 0.001 0.000 0.314 109 V C 0.177 176.305 176.094 0.056 0.000 1.064 109 V CA -0.877 61.473 62.300 0.083 0.000 0.952 109 V CB 1.820 33.668 31.823 0.042 0.000 1.020 109 V HN 0.993 nan 8.190 nan 0.000 0.439 110 A N 2.302 125.138 122.820 0.027 0.000 2.301 110 A HA 0.779 5.099 4.320 0.001 0.000 0.312 110 A C -0.141 177.452 177.584 0.015 0.000 1.182 110 A CA -0.358 51.711 52.037 0.053 0.000 0.826 110 A CB 0.519 19.581 19.000 0.103 0.000 1.134 110 A HN 1.154 nan 8.150 nan 0.000 0.501 111 c N 1.406 120.052 118.600 0.076 0.000 2.561 111 c HA 0.875 5.445 4.570 0.001 0.000 0.319 111 c C -0.148 173.968 174.090 0.044 0.000 1.198 111 c CA -0.444 55.899 56.329 0.023 0.000 1.665 111 c CB 1.589 44.111 42.510 0.019 0.000 2.258 111 c HN 0.999 nan 8.230 nan 0.000 0.493 112 D N -0.014 120.399 120.400 0.022 0.000 2.652 112 D HA 0.307 4.948 4.640 0.001 0.000 0.285 112 D C -1.031 175.293 176.300 0.040 0.000 1.173 112 D CA -0.416 53.606 54.000 0.037 0.000 0.981 112 D CB 1.154 41.977 40.800 0.038 0.000 1.440 112 D HN 0.514 nan 8.370 nan 0.000 0.485 113 N N 0.702 119.428 118.700 0.043 0.000 2.492 113 N HA 0.109 4.849 4.740 0.001 0.000 0.260 113 N C 0.249 175.796 175.510 0.062 0.000 1.215 113 N CA 0.008 53.087 53.050 0.049 0.000 0.923 113 N CB 0.712 39.223 38.487 0.041 0.000 1.092 113 N HN 0.358 nan 8.380 nan 0.000 0.448 114 R N 0.257 120.804 120.500 0.078 0.000 2.784 114 R HA 0.105 4.446 4.340 0.001 0.000 0.266 114 R C -0.448 175.898 176.300 0.077 0.000 1.044 114 R CA -0.275 55.883 56.100 0.097 0.000 1.151 114 R CB 0.327 30.699 30.300 0.119 0.000 1.037 114 R HN 0.442 nan 8.270 nan 0.000 0.478 115 D N 0.919 121.368 120.400 0.083 0.000 2.283 115 D HA 0.166 4.806 4.640 0.001 0.000 0.248 115 D C -1.386 174.948 176.300 0.056 0.000 1.072 115 D CA -2.235 51.804 54.000 0.065 0.000 0.929 115 D CB 1.277 42.120 40.800 0.071 0.000 1.182 115 D HN 0.364 nan 8.370 nan 0.000 0.433 116 P HA -0.174 nan 4.420 nan 0.000 0.218 116 P C 0.748 178.068 177.300 0.032 0.000 1.146 116 P CA 1.138 64.257 63.100 0.032 0.000 0.813 116 P CB 0.205 31.918 31.700 0.021 0.000 0.778 117 R N -0.759 119.763 120.500 0.036 0.000 2.276 117 R HA 0.058 4.398 4.340 0.001 0.000 0.203 117 R C 0.769 177.098 176.300 0.049 0.000 1.017 117 R CA 0.203 56.325 56.100 0.036 0.000 1.010 117 R CB -0.202 30.119 30.300 0.034 0.000 0.900 117 R HN 0.307 nan 8.270 nan 0.000 0.469 118 D N 0.285 120.723 120.400 0.063 0.000 2.377 118 D HA -0.008 4.633 4.640 0.001 0.000 0.245 118 D C -0.126 176.213 176.300 0.065 0.000 1.196 118 D CA 0.115 54.162 54.000 0.078 0.000 0.962 118 D CB 1.052 41.922 40.800 0.117 0.000 1.127 118 D HN -0.112 nan 8.370 nan 0.000 0.471 119 S N 0.843 116.586 115.700 0.072 0.000 2.533 119 S HA 0.069 4.540 4.470 0.001 0.000 0.282 119 S C -1.443 173.175 174.600 0.030 0.000 1.304 119 S CA -1.141 57.080 58.200 0.036 0.000 1.063 119 S CB 0.767 63.981 63.200 0.024 0.000 0.881 119 S HN 0.223 nan 8.310 nan 0.000 0.493 120 P HA -0.059 nan 4.420 nan 0.000 0.230 120 P C 1.226 178.494 177.300 -0.053 0.000 1.158 120 P CA 0.399 63.494 63.100 -0.009 0.000 0.769 120 P CB 0.095 31.786 31.700 -0.014 0.000 0.807 121 R N -0.423 119.986 120.500 -0.152 0.000 2.096 121 R HA -0.111 4.229 4.340 0.001 0.000 0.235 121 R C 0.143 176.242 176.300 -0.334 0.000 1.127 121 R CA 1.126 57.030 56.100 -0.328 0.000 0.968 121 R CB -0.204 29.740 30.300 -0.593 0.000 0.861 121 R HN 0.145 nan 8.270 nan 0.000 0.440 122 Y N 0.581 120.928 120.300 0.077 0.000 2.478 122 Y HA 0.285 4.836 4.550 0.002 0.000 0.329 122 Y C -1.598 174.342 175.900 0.067 0.000 0.967 122 Y CA -3.184 54.968 58.100 0.086 0.000 1.255 122 Y CB 1.529 40.086 38.460 0.161 0.000 1.103 122 Y HN 0.077 nan 8.280 nan 0.000 0.497 123 P HA -0.088 nan 4.420 nan 0.000 0.217 123 P C 0.009 177.369 177.300 0.100 0.000 1.151 123 P CA 1.064 64.228 63.100 0.106 0.000 0.828 123 P CB 0.870 32.612 31.700 0.069 0.000 0.788 124 V N 1.734 121.706 119.914 0.096 0.000 2.448 124 V HA 0.348 4.468 4.120 0.001 0.000 0.295 124 V C 0.304 176.411 176.094 0.022 0.000 1.025 124 V CA -0.843 61.484 62.300 0.045 0.000 0.859 124 V CB 2.003 33.825 31.823 -0.002 0.000 0.988 124 V HN -0.048 nan 8.190 nan 0.000 0.431 125 V N 2.907 122.830 119.914 0.015 0.000 3.040 125 V HA 0.795 4.915 4.120 0.001 0.000 0.312 125 V C -2.776 173.240 176.094 -0.131 0.000 1.115 125 V CA -2.696 59.585 62.300 -0.031 0.000 0.998 125 V CB 2.414 34.337 31.823 0.167 0.000 1.042 125 V HN 0.666 nan 8.190 nan 0.000 0.433 126 P HA 0.295 nan 4.420 nan 0.000 0.280 126 P C 0.240 177.223 177.300 -0.528 0.000 1.244 126 P CA 0.061 62.834 63.100 -0.546 0.000 0.784 126 P CB 1.763 32.905 31.700 -0.931 0.000 0.913 127 V N -0.698 118.995 119.914 -0.369 0.000 3.485 127 V HA 0.389 4.510 4.120 0.001 0.000 0.280 127 V C 0.053 176.228 176.094 0.136 0.000 1.495 127 V CA 0.337 62.597 62.300 -0.066 0.000 1.018 127 V CB -0.910 30.948 31.823 0.058 0.000 0.818 127 V HN 0.639 nan 8.190 nan 0.000 0.436 128 H N -0.004 119.000 119.070 -0.111 0.000 3.085 128 H HA 0.647 5.203 4.556 0.000 0.000 0.356 128 H C -1.671 173.724 175.328 0.111 0.000 1.178 128 H CA -0.660 55.462 56.048 0.123 0.000 1.214 128 H CB 1.913 31.726 29.762 0.084 0.000 1.881 128 H HN 0.218 nan 8.280 nan 0.000 0.538 129 L N 4.757 125.701 121.223 -0.465 0.000 2.268 129 L HA 0.257 4.597 4.340 0.001 0.000 0.289 129 L C 0.939 177.419 176.870 -0.649 0.000 1.064 129 L CA 0.337 54.931 54.840 -0.410 0.000 0.824 129 L CB 0.339 42.033 42.059 -0.608 0.000 1.202 129 L HN 0.867 nan 8.230 nan 0.000 0.433 130 D N 2.135 122.365 120.400 -0.283 0.000 2.103 130 D HA -0.054 4.586 4.640 0.001 0.000 0.199 130 D C 0.273 176.549 176.300 -0.039 0.000 0.978 130 D CA 1.172 55.120 54.000 -0.088 0.000 0.829 130 D CB 0.714 41.580 40.800 0.110 0.000 0.981 130 D HN 0.563 nan 8.370 nan 0.000 0.464 131 T N -1.878 112.691 114.554 0.025 0.000 2.676 131 T HA 0.292 4.642 4.350 0.001 0.000 0.308 131 T C -1.646 173.124 174.700 0.117 0.000 1.740 131 T CA -0.371 61.779 62.100 0.084 0.000 0.982 131 T CB 1.095 70.107 68.868 0.240 0.000 1.724 131 T HN 0.087 nan 8.240 nan 0.000 0.497 132 T N 0.905 115.541 114.554 0.137 0.000 2.876 132 T HA 0.823 5.173 4.350 0.001 0.000 0.289 132 T C -0.063 174.739 174.700 0.170 0.000 1.014 132 T CA -0.714 61.489 62.100 0.173 0.000 0.986 132 T CB 1.039 70.008 68.868 0.168 0.000 1.021 132 T HN 0.914 nan 8.240 nan 0.000 0.458 133 I N 0.000 120.692 120.570 0.203 0.000 2.984 133 I HA 0.000 4.170 4.170 0.001 0.000 0.288 133 I CA 0.000 61.417 61.300 0.195 0.000 1.566 133 I CB 0.000 38.110 38.000 0.183 0.000 1.214 133 I HN 0.000 nan 8.210 nan 0.000 0.494