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 1rhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE KETAAAKFER QHMDSSTSAA SSSNYcNQMM KSRNLTKDRc KPVNTFVHES DATA SEQUENCE LADVQAVcSQ KNVAcKNGQT NcYQSYSTMS ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QANKHIIVAc EGNPYVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.610 176.600 0.017 0.000 0.988 1 K CA 0.000 56.295 56.287 0.014 0.000 0.838 1 K CB 0.000 32.508 32.500 0.014 0.000 1.064 2 E N 1.744 121.956 120.200 0.019 0.000 2.465 2 E HA 0.012 4.363 4.350 0.001 0.000 0.260 2 E C -0.158 176.460 176.600 0.029 0.000 0.980 2 E CA 0.293 56.707 56.400 0.023 0.000 0.927 2 E CB 0.548 30.261 29.700 0.023 0.000 0.934 2 E HN 0.530 nan 8.360 nan 0.000 0.459 3 T N 1.409 115.983 114.554 0.033 0.000 2.860 3 T HA 0.296 4.647 4.350 0.001 0.000 0.299 3 T C 1.175 175.907 174.700 0.054 0.000 1.045 3 T CA -0.195 61.927 62.100 0.038 0.000 1.071 3 T CB 1.563 70.452 68.868 0.034 0.000 0.985 3 T HN 0.506 nan 8.240 nan 0.000 0.537 4 A N 1.566 124.419 122.820 0.055 0.000 1.933 4 A HA 0.207 4.528 4.320 0.001 0.000 0.218 4 A C 2.644 180.294 177.584 0.109 0.000 1.175 4 A CA 1.668 53.752 52.037 0.079 0.000 0.628 4 A CB -1.481 17.555 19.000 0.061 0.000 0.814 4 A HN 1.240 nan 8.150 nan 0.000 0.444 5 A N -0.117 122.747 122.820 0.074 0.000 1.898 5 A HA 0.183 4.504 4.320 0.001 0.000 0.216 5 A C 2.495 180.164 177.584 0.140 0.000 1.181 5 A CA 2.003 54.089 52.037 0.082 0.000 0.620 5 A CB -0.974 18.043 19.000 0.028 0.000 0.819 5 A HN 1.024 nan 8.150 nan 0.000 0.442 6 A N -0.316 122.564 122.820 0.099 0.000 1.930 6 A HA -0.139 4.182 4.320 0.001 0.000 0.217 6 A C 2.117 179.757 177.584 0.094 0.000 1.175 6 A CA 1.938 54.028 52.037 0.089 0.000 0.627 6 A CB -0.432 18.601 19.000 0.055 0.000 0.815 6 A HN 0.551 nan 8.150 nan 0.000 0.443 7 K N -1.394 119.065 120.400 0.098 0.000 2.057 7 K HA -0.170 4.151 4.320 0.001 0.000 0.207 7 K C 1.771 178.423 176.600 0.085 0.000 1.049 7 K CA 1.666 57.996 56.287 0.072 0.000 0.931 7 K CB -0.342 32.204 32.500 0.077 0.000 0.714 7 K HN 0.418 nan 8.250 nan 0.000 0.440 8 F N 2.165 122.151 119.950 0.061 0.000 2.095 8 F HA -0.188 4.340 4.527 0.002 0.000 0.298 8 F C 1.804 177.661 175.800 0.095 0.000 1.104 8 F CA 1.849 59.932 58.000 0.139 0.000 1.232 8 F CB -0.050 39.028 39.000 0.131 0.000 0.987 8 F HN 0.126 nan 8.300 nan 0.000 0.475 9 E N -0.130 120.200 120.200 0.217 0.000 2.077 9 E HA -0.260 4.091 4.350 0.001 0.000 0.193 9 E C 2.317 178.898 176.600 -0.033 0.000 0.989 9 E CA 1.226 57.685 56.400 0.098 0.000 0.800 9 E CB -0.316 29.467 29.700 0.137 0.000 0.746 9 E HN 0.416 nan 8.360 nan 0.000 0.452 10 R N 1.019 121.496 120.500 -0.039 0.000 2.075 10 R HA -0.154 4.187 4.340 0.001 0.000 0.232 10 R C 2.162 178.374 176.300 -0.146 0.000 1.126 10 R CA 1.537 57.601 56.100 -0.060 0.000 0.963 10 R CB 0.090 30.364 30.300 -0.042 0.000 0.858 10 R HN 0.190 nan 8.270 nan 0.000 0.435 11 Q N -1.496 118.100 119.800 -0.339 0.000 2.245 11 Q HA -0.071 4.269 4.340 0.001 0.000 0.201 11 Q C 0.923 176.272 176.000 -1.086 0.000 0.955 11 Q CA 0.813 56.203 55.803 -0.688 0.000 0.870 11 Q CB 0.431 28.602 28.738 -0.945 0.000 0.945 11 Q HN 0.571 nan 8.270 nan 0.000 0.461 12 H N -1.913 116.811 119.070 -0.577 0.000 3.360 12 H HA 0.262 4.819 4.556 0.002 0.000 0.262 12 H C 0.040 175.156 175.328 -0.354 0.000 1.149 12 H CA 0.004 55.621 56.048 -0.718 0.000 1.181 12 H CB 0.928 30.041 29.762 -1.081 0.000 1.564 12 H HN 0.088 nan 8.280 nan 0.000 0.565 13 M N 1.252 120.807 119.600 -0.075 0.000 2.238 13 M HA 0.214 4.695 4.480 0.001 0.000 0.350 13 M C -0.438 175.911 176.300 0.082 0.000 1.138 13 M CA -0.255 55.065 55.300 0.032 0.000 1.040 13 M CB 1.671 34.308 32.600 0.062 0.000 1.639 13 M HN -0.039 nan 8.290 nan 0.000 0.451 14 D N 1.018 121.433 120.400 0.026 0.000 2.621 14 D HA 0.291 4.932 4.640 0.001 0.000 0.274 14 D C 0.105 176.440 176.300 0.059 0.000 1.215 14 D CA 0.019 54.020 54.000 0.001 0.000 0.810 14 D CB 0.699 41.457 40.800 -0.070 0.000 1.248 14 D HN 0.425 nan 8.370 nan 0.000 0.517 15 S N -0.434 115.307 115.700 0.069 0.000 2.515 15 S HA -0.099 4.371 4.470 0.001 0.000 0.231 15 S C 1.835 176.487 174.600 0.087 0.000 0.987 15 S CA 0.894 59.145 58.200 0.085 0.000 0.936 15 S CB 0.088 63.328 63.200 0.067 0.000 0.766 15 S HN 0.537 nan 8.310 nan 0.000 0.528 16 S N 1.179 116.929 115.700 0.082 0.000 2.562 16 S HA 0.044 4.515 4.470 0.001 0.000 0.221 16 S C 0.744 175.388 174.600 0.072 0.000 0.975 16 S CA 0.314 58.551 58.200 0.062 0.000 0.918 16 S CB -0.235 62.989 63.200 0.040 0.000 0.772 16 S HN 0.494 nan 8.310 nan 0.000 0.531 17 T N -2.591 112.037 114.554 0.123 0.000 2.909 17 T HA 0.582 4.932 4.350 0.001 0.000 0.299 17 T C 0.440 175.159 174.700 0.032 0.000 1.073 17 T CA -0.505 61.636 62.100 0.068 0.000 0.999 17 T CB 1.650 70.554 68.868 0.059 0.000 1.098 17 T HN -0.109 nan 8.240 nan 0.000 0.477 18 S N 0.824 116.463 115.700 -0.102 0.000 2.436 18 S HA 0.539 5.010 4.470 0.001 0.000 0.228 18 S C 0.891 175.257 174.600 -0.390 0.000 1.014 18 S CA 0.506 58.621 58.200 -0.142 0.000 0.950 18 S CB -0.288 62.853 63.200 -0.097 0.000 0.784 18 S HN 1.233 nan 8.310 nan 0.000 0.504 19 A N 0.069 122.497 122.820 -0.654 0.000 2.566 19 A HA 0.744 5.064 4.320 0.001 0.000 0.290 19 A C -1.475 175.631 177.584 -0.797 0.000 1.071 19 A CA -0.368 51.155 52.037 -0.857 0.000 0.658 19 A CB 0.251 19.016 19.000 -0.392 0.000 1.285 19 A HN 0.315 nan 8.150 nan 0.000 0.427 20 A N 0.916 123.302 122.820 -0.722 0.000 2.437 20 A HA 0.514 4.834 4.320 0.001 0.000 0.303 20 A C 1.113 178.525 177.584 -0.286 0.000 1.324 20 A CA 0.432 52.068 52.037 -0.668 0.000 0.983 20 A CB -0.688 17.867 19.000 -0.742 0.000 1.142 20 A HN 1.964 nan 8.150 nan 0.000 0.541 21 S N 1.351 116.945 115.700 -0.176 0.000 2.562 21 S HA 0.151 4.622 4.470 0.001 0.000 0.221 21 S C 0.772 175.351 174.600 -0.035 0.000 0.975 21 S CA 0.539 58.685 58.200 -0.091 0.000 0.918 21 S CB -0.149 63.010 63.200 -0.070 0.000 0.772 21 S HN 0.933 nan 8.310 nan 0.000 0.531 22 S N 0.709 116.409 115.700 0.001 0.000 2.548 22 S HA 0.505 4.976 4.470 0.001 0.000 0.286 22 S C 0.767 175.404 174.600 0.063 0.000 1.098 22 S CA -0.058 58.163 58.200 0.036 0.000 0.930 22 S CB 1.757 64.989 63.200 0.054 0.000 1.070 22 S HN 0.383 nan 8.310 nan 0.000 0.480 23 S N 3.095 118.825 115.700 0.051 0.000 2.555 23 S HA 0.007 4.478 4.470 0.001 0.000 0.230 23 S C 1.070 175.724 174.600 0.090 0.000 0.978 23 S CA 0.785 59.023 58.200 0.065 0.000 0.934 23 S CB -0.442 62.784 63.200 0.044 0.000 0.766 23 S HN 0.666 nan 8.310 nan 0.000 0.533 24 N N 0.300 119.052 118.700 0.087 0.000 2.353 24 N HA 0.127 4.867 4.740 0.001 0.000 0.185 24 N C 0.925 176.487 175.510 0.087 0.000 1.098 24 N CA -0.018 53.077 53.050 0.074 0.000 0.872 24 N CB -0.544 37.967 38.487 0.039 0.000 0.970 24 N HN 0.563 nan 8.380 nan 0.000 0.467 25 Y N 0.612 120.903 120.300 -0.016 0.000 2.069 25 Y HA -0.397 4.155 4.550 0.003 0.000 0.278 25 Y C 2.275 178.133 175.900 -0.070 0.000 1.175 25 Y CA 1.962 60.030 58.100 -0.053 0.000 1.134 25 Y CB -0.596 37.837 38.460 -0.045 0.000 0.965 25 Y HN 0.118 nan 8.280 nan 0.000 0.498 26 c N 0.660 119.326 118.600 0.110 0.000 2.429 26 c HA -0.196 4.375 4.570 0.001 0.000 0.277 26 c C 2.517 176.578 174.090 -0.048 0.000 1.262 26 c CA 1.295 57.631 56.329 0.011 0.000 1.733 26 c CB -1.418 41.186 42.510 0.157 0.000 2.010 26 c HN 0.650 nan 8.230 nan 0.000 0.483 27 N N 0.879 119.627 118.700 0.080 0.000 2.094 27 N HA -0.162 4.579 4.740 0.001 0.000 0.191 27 N C 1.724 177.224 175.510 -0.017 0.000 1.023 27 N CA 1.553 54.672 53.050 0.116 0.000 0.857 27 N CB -0.538 38.007 38.487 0.098 0.000 1.013 27 N HN 0.666 nan 8.380 nan 0.000 0.426 28 Q N -0.278 119.454 119.800 -0.113 0.000 2.020 28 Q HA 0.099 4.439 4.340 0.001 0.000 0.198 28 Q C 2.036 177.879 176.000 -0.263 0.000 0.974 28 Q CA 1.023 56.722 55.803 -0.173 0.000 0.829 28 Q CB -0.072 28.547 28.738 -0.198 0.000 0.894 28 Q HN 0.257 nan 8.270 nan 0.000 0.433 29 M N -0.277 119.041 119.600 -0.470 0.000 2.175 29 M HA -0.047 4.434 4.480 0.001 0.000 0.264 29 M C 2.019 178.159 176.300 -0.267 0.000 1.063 29 M CA 1.226 56.179 55.300 -0.577 0.000 1.119 29 M CB -0.574 31.264 32.600 -1.270 0.000 1.377 29 M HN 0.326 nan 8.290 nan 0.000 0.415 30 M N -0.127 119.361 119.600 -0.187 0.000 2.159 30 M HA -0.184 4.296 4.480 0.001 0.000 0.263 30 M C 2.110 178.376 176.300 -0.056 0.000 1.063 30 M CA 1.511 56.739 55.300 -0.119 0.000 1.110 30 M CB -1.180 31.208 32.600 -0.354 0.000 1.374 30 M HN 0.277 nan 8.290 nan 0.000 0.411 31 K N 0.196 120.564 120.400 -0.052 0.000 2.031 31 K HA -0.115 4.205 4.320 0.001 0.000 0.205 31 K C 2.218 178.789 176.600 -0.049 0.000 1.049 31 K CA 1.731 58.001 56.287 -0.028 0.000 0.939 31 K CB -0.042 32.441 32.500 -0.028 0.000 0.717 31 K HN 0.279 nan 8.250 nan 0.000 0.438 32 S N 0.379 116.027 115.700 -0.087 0.000 2.399 32 S HA -0.069 4.402 4.470 0.001 0.000 0.231 32 S C 1.642 176.201 174.600 -0.069 0.000 1.022 32 S CA 0.592 58.739 58.200 -0.088 0.000 0.983 32 S CB -0.147 62.974 63.200 -0.132 0.000 0.803 32 S HN 0.254 nan 8.310 nan 0.000 0.480 33 R N 1.337 121.802 120.500 -0.059 0.000 2.334 33 R HA 0.271 4.612 4.340 0.001 0.000 0.220 33 R C 0.022 176.304 176.300 -0.029 0.000 0.917 33 R CA 0.397 56.478 56.100 -0.032 0.000 1.073 33 R CB -1.423 28.888 30.300 0.019 0.000 1.056 33 R HN 0.701 nan 8.270 nan 0.000 0.506 34 N N 0.334 119.020 118.700 -0.023 0.000 2.747 34 N HA -0.162 4.579 4.740 0.001 0.000 0.249 34 N C 0.245 175.753 175.510 -0.004 0.000 1.107 34 N CA 0.182 53.227 53.050 -0.007 0.000 0.707 34 N CB -1.292 37.191 38.487 -0.007 0.000 1.054 34 N HN 0.185 nan 8.380 nan 0.000 0.555 35 L N -0.733 120.482 121.223 -0.014 0.000 2.558 35 L HA 0.077 4.418 4.340 0.001 0.000 0.225 35 L C 1.979 178.876 176.870 0.044 0.000 1.128 35 L CA 1.272 56.099 54.840 -0.022 0.000 0.868 35 L CB -0.160 41.846 42.059 -0.088 0.000 1.006 35 L HN 0.405 nan 8.230 nan 0.000 0.454 36 T N -5.036 109.566 114.554 0.080 0.000 3.129 36 T HA 0.070 4.421 4.350 0.001 0.000 0.267 36 T C 1.469 176.293 174.700 0.207 0.000 1.018 36 T CA -0.388 61.811 62.100 0.164 0.000 0.903 36 T CB 0.302 69.271 68.868 0.168 0.000 1.067 36 T HN 0.084 nan 8.240 nan 0.000 0.549 37 K N 1.354 121.838 120.400 0.139 0.000 2.002 37 K HA -0.145 4.176 4.320 0.001 0.000 0.209 37 K C 1.079 177.814 176.600 0.226 0.000 1.048 37 K CA 1.981 58.355 56.287 0.147 0.000 0.930 37 K CB -0.056 32.488 32.500 0.073 0.000 0.714 37 K HN 0.264 nan 8.250 nan 0.000 0.438 38 D N -0.188 120.292 120.400 0.135 0.000 2.324 38 D HA 0.015 4.656 4.640 0.001 0.000 0.212 38 D C 0.452 176.629 176.300 -0.205 0.000 0.984 38 D CA 0.521 54.529 54.000 0.012 0.000 0.885 38 D CB 0.460 41.246 40.800 -0.023 0.000 0.996 38 D HN 0.359 nan 8.370 nan 0.000 0.505 39 R N -1.433 119.031 120.500 -0.061 0.000 2.741 39 R HA 0.462 4.803 4.340 0.001 0.000 0.274 39 R C -1.354 175.045 176.300 0.166 0.000 1.029 39 R CA -0.762 55.260 56.100 -0.129 0.000 0.880 39 R CB 0.434 30.648 30.300 -0.142 0.000 1.264 39 R HN -0.192 nan 8.270 nan 0.000 0.465 40 c N 1.884 120.597 118.600 0.189 0.000 2.416 40 c HA 0.254 4.824 4.570 0.001 0.000 0.355 40 c C 0.531 174.734 174.090 0.188 0.000 1.211 40 c CA -0.331 56.135 56.329 0.228 0.000 1.699 40 c CB -0.658 41.944 42.510 0.153 0.000 2.310 40 c HN 0.640 nan 8.230 nan 0.000 0.539 41 K N 5.410 125.934 120.400 0.206 0.000 2.447 41 K HA 0.048 4.369 4.320 0.001 0.000 0.281 41 K C -1.212 175.530 176.600 0.236 0.000 1.031 41 K CA -0.720 55.652 56.287 0.143 0.000 1.019 41 K CB 0.848 33.382 32.500 0.057 0.000 0.918 41 K HN 0.373 nan 8.250 nan 0.000 0.476 42 P HA -0.128 nan 4.420 nan 0.000 0.217 42 P C 0.082 177.510 177.300 0.214 0.000 1.151 42 P CA 0.753 63.956 63.100 0.172 0.000 0.828 42 P CB -0.024 31.732 31.700 0.093 0.000 0.788 43 V N -3.870 116.123 119.914 0.132 0.000 3.012 43 V HA 0.816 4.937 4.120 0.001 0.000 0.307 43 V C -1.604 174.473 176.094 -0.029 0.000 1.166 43 V CA -1.142 61.204 62.300 0.077 0.000 0.974 43 V CB 2.086 33.949 31.823 0.066 0.000 1.040 43 V HN -0.024 nan 8.190 nan 0.000 0.428 44 N N 0.750 119.378 118.700 -0.120 0.000 2.636 44 N HA 0.708 5.449 4.740 0.001 0.000 0.261 44 N C -1.330 173.958 175.510 -0.370 0.000 1.195 44 N CA -0.100 52.779 53.050 -0.286 0.000 0.902 44 N CB 2.719 40.939 38.487 -0.444 0.000 1.627 44 N HN 0.988 nan 8.380 nan 0.000 0.491 45 T N 2.133 116.350 114.554 -0.562 0.000 2.824 45 T HA 0.547 4.898 4.350 0.001 0.000 0.282 45 T C -1.054 173.195 174.700 -0.751 0.000 0.993 45 T CA -0.210 61.499 62.100 -0.651 0.000 0.967 45 T CB 0.282 68.528 68.868 -1.037 0.000 0.960 45 T HN 0.245 nan 8.240 nan 0.000 0.441 46 F N 1.650 121.430 119.950 -0.284 0.000 2.443 46 F HA 0.601 5.128 4.527 0.000 0.000 0.335 46 F C 0.026 175.628 175.800 -0.330 0.000 1.104 46 F CA -0.966 56.869 58.000 -0.275 0.000 1.013 46 F CB 1.521 40.415 39.000 -0.177 0.000 1.136 46 F HN 0.184 nan 8.300 nan 0.000 0.470 47 V N 3.199 123.047 119.914 -0.109 0.000 2.417 47 V HA 0.262 4.382 4.120 0.001 0.000 0.291 47 V C -0.209 175.803 176.094 -0.137 0.000 1.024 47 V CA -0.840 61.424 62.300 -0.059 0.000 0.861 47 V CB 1.226 33.103 31.823 0.089 0.000 0.985 47 V HN 0.666 nan 8.190 nan 0.000 0.436 48 H N 4.083 123.199 119.070 0.075 0.000 2.423 48 H HA 0.491 5.048 4.556 0.001 0.000 0.227 48 H C -0.459 174.895 175.328 0.043 0.000 1.596 48 H CA -0.240 55.836 56.048 0.046 0.000 1.207 48 H CB 0.509 30.268 29.762 -0.005 0.000 1.595 48 H HN 0.634 nan 8.280 nan 0.000 0.534 49 E N 0.857 121.136 120.200 0.131 0.000 2.408 49 E HA 0.174 4.524 4.350 0.001 0.000 0.275 49 E C -0.099 176.554 176.600 0.089 0.000 0.935 49 E CA -0.751 55.710 56.400 0.101 0.000 0.775 49 E CB 2.076 31.833 29.700 0.094 0.000 1.277 49 E HN 0.374 nan 8.360 nan 0.000 0.455 50 S N 0.314 116.058 115.700 0.073 0.000 2.573 50 S HA 0.002 4.473 4.470 0.001 0.000 0.277 50 S C 1.189 175.833 174.600 0.074 0.000 1.346 50 S CA -0.450 57.789 58.200 0.065 0.000 1.034 50 S CB 0.535 63.766 63.200 0.051 0.000 0.879 50 S HN 0.553 nan 8.310 nan 0.000 0.528 51 L N 2.737 124.004 121.223 0.073 0.000 2.083 51 L HA 0.053 4.393 4.340 0.001 0.000 0.209 51 L C 2.586 179.493 176.870 0.061 0.000 1.083 51 L CA 2.361 57.252 54.840 0.084 0.000 0.752 51 L CB -1.502 40.605 42.059 0.079 0.000 0.899 51 L HN 0.958 nan 8.230 nan 0.000 0.433 52 A N -0.856 121.990 122.820 0.044 0.000 1.933 52 A HA -0.218 4.103 4.320 0.001 0.000 0.218 52 A C 1.979 179.578 177.584 0.025 0.000 1.175 52 A CA 1.890 53.944 52.037 0.028 0.000 0.628 52 A CB -0.791 18.225 19.000 0.026 0.000 0.814 52 A HN 0.524 nan 8.150 nan 0.000 0.444 53 D N -0.466 119.957 120.400 0.038 0.000 2.178 53 D HA -0.071 4.570 4.640 0.001 0.000 0.202 53 D C 2.013 178.333 176.300 0.033 0.000 0.974 53 D CA 1.286 55.309 54.000 0.037 0.000 0.841 53 D CB -0.222 40.607 40.800 0.048 0.000 0.953 53 D HN 0.252 nan 8.370 nan 0.000 0.478 54 V N 0.674 120.619 119.914 0.052 0.000 2.407 54 V HA -0.181 3.939 4.120 0.001 0.000 0.245 54 V C 2.373 178.458 176.094 -0.015 0.000 1.041 54 V CA 1.261 63.598 62.300 0.062 0.000 1.040 54 V CB -0.478 31.443 31.823 0.164 0.000 0.671 54 V HN 0.145 nan 8.190 nan 0.000 0.455 55 Q N 0.236 120.022 119.800 -0.025 0.000 2.181 55 Q HA -0.176 4.164 4.340 0.001 0.000 0.205 55 Q C 2.372 178.308 176.000 -0.107 0.000 0.980 55 Q CA 1.695 57.445 55.803 -0.087 0.000 0.862 55 Q CB -0.439 28.267 28.738 -0.052 0.000 0.905 55 Q HN 0.668 nan 8.270 nan 0.000 0.429 56 A N 0.421 123.202 122.820 -0.065 0.000 2.024 56 A HA -0.131 4.189 4.320 0.001 0.000 0.220 56 A C 2.241 179.752 177.584 -0.122 0.000 1.164 56 A CA 1.117 53.114 52.037 -0.068 0.000 0.643 56 A CB -0.530 18.456 19.000 -0.024 0.000 0.806 56 A HN 0.229 nan 8.150 nan 0.000 0.451 57 V N -0.966 118.869 119.914 -0.131 0.000 2.720 57 V HA -0.300 3.820 4.120 0.001 0.000 0.256 57 V C 2.289 178.227 176.094 -0.261 0.000 1.082 57 V CA 1.705 63.904 62.300 -0.168 0.000 1.101 57 V CB -1.245 30.514 31.823 -0.108 0.000 0.693 57 V HN 0.714 nan 8.190 nan 0.000 0.479 58 c N 0.722 119.110 118.600 -0.352 0.000 2.449 58 c HA -0.024 4.547 4.570 0.001 0.000 0.283 58 c C 2.364 176.019 174.090 -0.726 0.000 1.453 58 c CA 1.076 57.004 56.329 -0.669 0.000 1.779 58 c CB -1.428 40.770 42.510 -0.520 0.000 1.779 58 c HN 0.725 nan 8.230 nan 0.000 0.546 59 S N -1.373 114.109 115.700 -0.362 0.000 2.651 59 S HA 0.275 4.745 4.470 0.001 0.000 0.246 59 S C 0.186 174.708 174.600 -0.130 0.000 1.039 59 S CA -0.440 57.639 58.200 -0.202 0.000 1.013 59 S CB -0.015 63.130 63.200 -0.091 0.000 0.861 59 S HN 0.690 nan 8.310 nan 0.000 0.485 60 Q N 1.259 120.933 119.800 -0.209 0.000 3.058 60 Q HA 0.408 4.749 4.340 0.001 0.000 0.200 60 Q C -0.504 175.415 176.000 -0.135 0.000 1.157 60 Q CA -0.919 54.587 55.803 -0.495 0.000 0.438 60 Q CB 0.357 28.531 28.738 -0.940 0.000 5.373 60 Q HN 0.265 nan 8.270 nan 0.000 0.311 61 K N 2.585 122.860 120.400 -0.209 0.000 2.336 61 K HA 0.035 4.356 4.320 0.001 0.000 0.290 61 K C -0.469 176.134 176.600 0.005 0.000 1.067 61 K CA 0.058 56.376 56.287 0.053 0.000 0.962 61 K CB -0.038 32.503 32.500 0.069 0.000 1.008 61 K HN 0.372 nan 8.250 nan 0.000 0.467 62 N N 3.695 122.371 118.700 -0.040 0.000 2.468 62 N HA 0.061 4.801 4.740 0.001 0.000 0.265 62 N C -0.698 174.649 175.510 -0.273 0.000 1.199 62 N CA -0.293 52.510 53.050 -0.411 0.000 0.928 62 N CB 0.642 38.950 38.487 -0.297 0.000 1.059 62 N HN 0.303 nan 8.380 nan 0.000 0.467 63 V N 0.237 119.954 119.914 -0.329 0.000 3.159 63 V HA 0.796 4.916 4.120 0.001 0.000 0.308 63 V C -0.287 175.698 176.094 -0.181 0.000 1.190 63 V CA -1.245 60.941 62.300 -0.190 0.000 1.037 63 V CB 1.041 32.781 31.823 -0.138 0.000 1.060 63 V HN 0.691 nan 8.190 nan 0.000 0.437 64 A N 0.922 123.672 122.820 -0.117 0.000 2.401 64 A HA 0.612 4.933 4.320 0.001 0.000 0.259 64 A C 0.489 178.028 177.584 -0.075 0.000 1.103 64 A CA -0.162 51.820 52.037 -0.090 0.000 0.789 64 A CB -0.064 18.899 19.000 -0.062 0.000 1.035 64 A HN 1.216 nan 8.150 nan 0.000 0.491 65 c N 1.433 119.997 118.600 -0.058 0.000 2.705 65 c HA 0.143 4.714 4.570 0.001 0.000 0.365 65 c C 2.103 176.186 174.090 -0.010 0.000 1.353 65 c CA -0.429 55.886 56.329 -0.023 0.000 2.339 65 c CB -0.075 42.436 42.510 0.002 0.000 2.576 65 c HN 1.036 nan 8.230 nan 0.000 0.716 66 K N 1.501 121.911 120.400 0.015 0.000 2.152 66 K HA -0.159 4.161 4.320 0.001 0.000 0.206 66 K C 1.543 178.148 176.600 0.007 0.000 1.048 66 K CA 1.814 58.110 56.287 0.015 0.000 0.933 66 K CB -0.179 32.343 32.500 0.037 0.000 0.721 66 K HN 0.751 nan 8.250 nan 0.000 0.447 67 N N -0.498 118.204 118.700 0.002 0.000 2.398 67 N HA -0.015 4.726 4.740 0.001 0.000 0.188 67 N C 0.971 176.469 175.510 -0.020 0.000 1.122 67 N CA 1.080 54.123 53.050 -0.012 0.000 0.866 67 N CB 0.756 39.227 38.487 -0.027 0.000 0.970 67 N HN 0.260 nan 8.380 nan 0.000 0.462 68 G N -0.389 108.398 108.800 -0.022 0.000 2.213 68 G HA2 -0.281 3.680 3.960 0.001 0.000 0.236 68 G HA3 -0.281 3.680 3.960 0.001 0.000 0.236 68 G C -0.166 174.714 174.900 -0.033 0.000 0.991 68 G CA 0.029 45.114 45.100 -0.026 0.000 0.629 68 G HN 0.488 nan 8.290 nan 0.000 0.517 69 Q N 0.576 120.354 119.800 -0.036 0.000 2.428 69 Q HA 0.415 4.755 4.340 0.001 0.000 0.276 69 Q C 1.428 177.399 176.000 -0.048 0.000 1.059 69 Q CA 1.091 56.871 55.803 -0.038 0.000 0.923 69 Q CB 0.454 29.166 28.738 -0.043 0.000 1.283 69 Q HN 0.509 nan 8.270 nan 0.000 0.447 70 T N -2.427 112.100 114.554 -0.045 0.000 3.215 70 T HA 0.071 4.422 4.350 0.001 0.000 0.271 70 T C 0.349 174.997 174.700 -0.088 0.000 1.012 70 T CA -0.441 61.615 62.100 -0.074 0.000 0.899 70 T CB -0.093 68.742 68.868 -0.056 0.000 1.089 70 T HN 0.618 nan 8.240 nan 0.000 0.552 71 N N 0.344 119.020 118.700 -0.039 0.000 2.320 71 N HA 0.142 4.883 4.740 0.001 0.000 0.237 71 N C -0.366 175.134 175.510 -0.018 0.000 1.129 71 N CA -0.448 52.632 53.050 0.051 0.000 0.854 71 N CB -0.679 37.895 38.487 0.145 0.000 1.083 71 N HN 0.287 nan 8.380 nan 0.000 0.504 72 c N 0.679 119.153 118.600 -0.210 0.000 2.364 72 c HA 0.555 5.126 4.570 0.001 0.000 0.356 72 c C -0.683 173.075 174.090 -0.552 0.000 1.201 72 c CA -0.332 55.884 56.329 -0.189 0.000 2.227 72 c CB -0.360 42.078 42.510 -0.120 0.000 2.387 72 c HN 0.405 nan 8.230 nan 0.000 0.546 73 Y N 0.990 121.228 120.300 -0.102 0.000 2.421 73 Y HA 0.442 4.992 4.550 0.001 0.000 0.339 73 Y C -0.001 175.811 175.900 -0.147 0.000 0.996 73 Y CA -0.395 57.634 58.100 -0.118 0.000 1.046 73 Y CB 1.085 39.468 38.460 -0.129 0.000 1.226 73 Y HN 0.593 nan 8.280 nan 0.000 0.445 74 Q N 2.336 122.120 119.800 -0.027 0.000 2.271 74 Q HA 0.463 4.804 4.340 0.001 0.000 0.258 74 Q C -0.474 175.489 176.000 -0.062 0.000 0.936 74 Q CA -0.813 54.959 55.803 -0.052 0.000 0.909 74 Q CB 1.286 29.983 28.738 -0.068 0.000 1.253 74 Q HN 0.823 nan 8.270 nan 0.000 0.440 75 S N 3.187 118.888 115.700 0.001 0.000 2.549 75 S HA 0.027 4.498 4.470 0.001 0.000 0.283 75 S C 0.512 175.221 174.600 0.182 0.000 1.320 75 S CA -0.345 57.870 58.200 0.026 0.000 1.058 75 S CB 0.324 63.574 63.200 0.083 0.000 0.882 75 S HN 0.640 nan 8.310 nan 0.000 0.498 76 Y N 2.388 122.776 120.300 0.147 0.000 2.181 76 Y HA 0.024 4.575 4.550 0.001 0.000 0.288 76 Y C 1.673 177.722 175.900 0.248 0.000 1.146 76 Y CA 0.454 58.639 58.100 0.142 0.000 1.164 76 Y CB -0.771 37.740 38.460 0.086 0.000 0.982 76 Y HN 0.595 nan 8.280 nan 0.000 0.515 77 S N -0.683 115.218 115.700 0.335 0.000 2.681 77 S HA 0.393 4.863 4.470 0.001 0.000 0.299 77 S C 0.164 174.696 174.600 -0.114 0.000 1.113 77 S CA -0.710 57.580 58.200 0.149 0.000 1.013 77 S CB 1.464 64.724 63.200 0.100 0.000 1.076 77 S HN 0.291 nan 8.310 nan 0.000 0.534 78 T N -0.031 114.331 114.554 -0.319 0.000 2.899 78 T HA 0.634 4.984 4.350 0.001 0.000 0.295 78 T C -0.228 174.396 174.700 -0.127 0.000 1.033 78 T CA -0.479 61.379 62.100 -0.404 0.000 1.084 78 T CB 0.063 68.719 68.868 -0.353 0.000 0.979 78 T HN 0.474 nan 8.240 nan 0.000 0.532 79 M N 1.691 121.251 119.600 -0.067 0.000 2.644 79 M HA 0.390 4.870 4.480 0.001 0.000 0.304 79 M C 0.145 176.468 176.300 0.039 0.000 1.215 79 M CA -0.937 54.371 55.300 0.014 0.000 0.871 79 M CB 2.598 35.233 32.600 0.059 0.000 1.740 79 M HN 0.752 nan 8.290 nan 0.000 0.464 80 S N 3.151 118.891 115.700 0.068 0.000 2.455 80 S HA 0.531 5.002 4.470 0.001 0.000 0.278 80 S C -0.627 174.083 174.600 0.184 0.000 1.216 80 S CA -0.614 57.642 58.200 0.093 0.000 1.055 80 S CB -0.453 62.790 63.200 0.072 0.000 0.939 80 S HN 0.539 nan 8.310 nan 0.000 0.494 81 I N 1.995 122.661 120.570 0.160 0.000 3.002 81 I HA 0.748 4.919 4.170 0.001 0.000 0.310 81 I C -0.900 175.312 176.117 0.159 0.000 1.087 81 I CA -0.795 60.602 61.300 0.161 0.000 1.017 81 I CB 2.528 40.591 38.000 0.106 0.000 1.226 81 I HN 0.333 nan 8.210 nan 0.000 0.443 82 T N 1.832 116.466 114.554 0.134 0.000 2.890 82 T HA 0.347 4.698 4.350 0.001 0.000 0.295 82 T C -1.156 173.609 174.700 0.108 0.000 0.993 82 T CA -0.279 61.899 62.100 0.131 0.000 0.979 82 T CB 1.121 70.076 68.868 0.145 0.000 0.967 82 T HN 0.584 nan 8.240 nan 0.000 0.441 83 D N 1.554 122.000 120.400 0.076 0.000 2.225 83 D HA 0.466 5.106 4.640 0.001 0.000 0.248 83 D C -0.577 175.779 176.300 0.094 0.000 1.096 83 D CA -0.055 53.972 54.000 0.046 0.000 0.863 83 D CB 0.640 41.467 40.800 0.046 0.000 1.156 83 D HN 0.508 nan 8.370 nan 0.000 0.450 84 c N 3.388 122.029 118.600 0.067 0.000 2.301 84 c HA 0.610 5.181 4.570 0.001 0.000 0.323 84 c C 0.148 174.335 174.090 0.160 0.000 1.265 84 c CA -0.789 55.600 56.329 0.100 0.000 1.503 84 c CB -0.065 42.422 42.510 -0.037 0.000 2.195 84 c HN 0.547 nan 8.230 nan 0.000 0.477 85 R N 1.873 122.530 120.500 0.262 0.000 2.561 85 R HA 0.367 4.707 4.340 0.001 0.000 0.297 85 R C -0.291 176.179 176.300 0.282 0.000 0.969 85 R CA -0.320 55.930 56.100 0.249 0.000 0.879 85 R CB 1.047 31.426 30.300 0.133 0.000 1.178 85 R HN 0.862 nan 8.270 nan 0.000 0.445 86 E N 1.980 122.294 120.200 0.190 0.000 2.414 86 E HA -0.012 4.339 4.350 0.001 0.000 0.263 86 E C -0.479 176.066 176.600 -0.093 0.000 1.000 86 E CA 0.185 56.490 56.400 -0.160 0.000 0.914 86 E CB 0.711 30.309 29.700 -0.169 0.000 0.948 86 E HN 0.639 nan 8.360 nan 0.000 0.444 87 T N 0.572 115.034 114.554 -0.153 0.000 2.912 87 T HA 0.385 4.735 4.350 0.001 0.000 0.280 87 T C 1.219 175.875 174.700 -0.073 0.000 0.989 87 T CA -0.334 61.721 62.100 -0.074 0.000 0.995 87 T CB 1.586 70.423 68.868 -0.052 0.000 1.077 87 T HN 0.457 nan 8.240 nan 0.000 0.531 88 G N -0.008 108.767 108.800 -0.040 0.000 2.509 88 G HA2 -0.046 3.915 3.960 0.001 0.000 0.218 88 G HA3 -0.046 3.915 3.960 0.001 0.000 0.218 88 G C 1.331 176.209 174.900 -0.037 0.000 1.124 88 G CA 0.346 45.427 45.100 -0.031 0.000 0.776 88 G HN 0.671 nan 8.290 nan 0.000 0.547 89 S N -0.352 115.320 115.700 -0.047 0.000 2.556 89 S HA 0.241 4.711 4.470 0.001 0.000 0.216 89 S C 1.155 175.718 174.600 -0.062 0.000 0.970 89 S CA -0.335 57.839 58.200 -0.044 0.000 0.912 89 S CB 0.157 63.336 63.200 -0.036 0.000 0.790 89 S HN 0.275 nan 8.310 nan 0.000 0.504 90 S N 2.372 118.016 115.700 -0.094 0.000 2.516 90 S HA 0.255 4.726 4.470 0.001 0.000 0.282 90 S C -0.296 174.268 174.600 -0.060 0.000 1.286 90 S CA -0.066 58.060 58.200 -0.124 0.000 1.066 90 S CB 0.191 63.260 63.200 -0.219 0.000 0.884 90 S HN 0.296 nan 8.310 nan 0.000 0.491 91 K N 4.836 125.213 120.400 -0.039 0.000 2.687 91 K HA 0.239 4.559 4.320 0.001 0.000 0.249 91 K C -1.352 175.270 176.600 0.036 0.000 0.994 91 K CA -0.612 55.681 56.287 0.009 0.000 0.913 91 K CB 0.376 32.875 32.500 -0.001 0.000 1.202 91 K HN 0.623 nan 8.250 nan 0.000 0.460 92 Y N 5.758 126.042 120.300 -0.027 0.000 2.904 92 Y HA 0.017 4.566 4.550 -0.002 0.000 0.336 92 Y C -1.356 174.538 175.900 -0.009 0.000 1.263 92 Y CA -0.404 57.689 58.100 -0.012 0.000 1.547 92 Y CB 0.859 39.316 38.460 -0.004 0.000 1.272 92 Y HN 0.589 nan 8.280 nan 0.000 0.596 93 P HA 0.021 nan 4.420 nan 0.000 0.257 93 P C -0.863 176.197 177.300 -0.401 0.000 1.281 93 P CA 0.404 62.897 63.100 -1.011 0.000 0.826 93 P CB 0.293 31.418 31.700 -0.957 0.000 1.237 94 N N 0.752 119.329 118.700 -0.206 0.000 3.229 94 N HA 0.095 4.835 4.740 0.001 0.000 0.275 94 N C -0.200 175.263 175.510 -0.079 0.000 1.225 94 N CA -0.139 52.844 53.050 -0.112 0.000 1.119 94 N CB -0.190 38.249 38.487 -0.081 0.000 1.392 94 N HN 0.118 nan 8.380 nan 0.000 0.520 95 c N 1.232 119.800 118.600 -0.054 0.000 2.648 95 c HA 0.511 5.082 4.570 0.001 0.000 0.419 95 c C 1.141 175.138 174.090 -0.156 0.000 1.352 95 c CA -0.723 55.561 56.329 -0.076 0.000 1.816 95 c CB -0.863 41.709 42.510 0.103 0.000 2.598 95 c HN 0.583 nan 8.230 nan 0.000 0.598 96 A N 3.361 125.949 122.820 -0.387 0.000 2.355 96 A HA 0.853 5.173 4.320 0.001 0.000 0.317 96 A C -1.333 175.903 177.584 -0.581 0.000 1.094 96 A CA -0.374 51.488 52.037 -0.292 0.000 0.764 96 A CB 0.717 19.629 19.000 -0.147 0.000 1.230 96 A HN 0.812 nan 8.150 nan 0.000 0.448 97 Y N 0.408 120.725 120.300 0.028 0.000 2.545 97 Y HA 0.527 5.077 4.550 -0.000 0.000 0.348 97 Y C 0.200 176.127 175.900 0.046 0.000 1.002 97 Y CA -0.755 57.370 58.100 0.042 0.000 1.039 97 Y CB 2.176 40.670 38.460 0.057 0.000 1.271 97 Y HN 0.674 nan 8.280 nan 0.000 0.467 98 K N 1.390 121.917 120.400 0.212 0.000 2.227 98 K HA 0.443 4.764 4.320 0.001 0.000 0.280 98 K C -1.045 175.654 176.600 0.165 0.000 1.041 98 K CA -0.264 56.107 56.287 0.141 0.000 0.905 98 K CB 0.772 33.329 32.500 0.095 0.000 1.068 98 K HN 0.740 nan 8.250 nan 0.000 0.470 99 T N 3.009 117.647 114.554 0.139 0.000 2.767 99 T HA 0.248 4.599 4.350 0.001 0.000 0.284 99 T C -0.816 173.937 174.700 0.087 0.000 0.973 99 T CA -0.341 61.843 62.100 0.140 0.000 0.996 99 T CB 1.298 70.260 68.868 0.157 0.000 0.927 99 T HN 0.506 nan 8.240 nan 0.000 0.456 100 T N 3.123 117.725 114.554 0.079 0.000 2.906 100 T HA 0.583 4.933 4.350 0.001 0.000 0.302 100 T C 0.151 174.869 174.700 0.029 0.000 1.002 100 T CA -0.693 61.436 62.100 0.048 0.000 0.988 100 T CB 1.152 70.051 68.868 0.051 0.000 0.972 100 T HN 0.765 nan 8.240 nan 0.000 0.447 101 Q N 1.386 121.184 119.800 -0.004 0.000 2.286 101 Q HA 0.817 5.157 4.340 0.001 0.000 0.257 101 Q C -0.156 175.842 176.000 -0.004 0.000 0.941 101 Q CA -0.552 55.234 55.803 -0.029 0.000 0.912 101 Q CB 0.940 29.632 28.738 -0.078 0.000 1.192 101 Q HN 1.159 nan 8.270 nan 0.000 0.410 102 A N 2.123 124.950 122.820 0.011 0.000 2.588 102 A HA 0.808 5.129 4.320 0.001 0.000 0.290 102 A C -1.207 176.389 177.584 0.020 0.000 1.136 102 A CA -0.780 51.269 52.037 0.019 0.000 0.681 102 A CB 1.640 20.661 19.000 0.035 0.000 1.282 102 A HN 0.796 nan 8.150 nan 0.000 0.421 103 N N 0.267 118.975 118.700 0.012 0.000 2.573 103 N HA 0.522 5.263 4.740 0.001 0.000 0.262 103 N C -1.179 174.320 175.510 -0.018 0.000 1.029 103 N CA -0.337 52.711 53.050 -0.004 0.000 0.882 103 N CB 1.417 39.894 38.487 -0.017 0.000 1.204 103 N HN 0.559 nan 8.380 nan 0.000 0.519 104 K N 0.360 120.749 120.400 -0.020 0.000 2.522 104 K HA 0.409 4.730 4.320 0.001 0.000 0.275 104 K C -1.027 175.523 176.600 -0.083 0.000 1.006 104 K CA -0.907 55.363 56.287 -0.029 0.000 0.890 104 K CB 1.713 34.253 32.500 0.066 0.000 1.475 104 K HN 0.384 nan 8.250 nan 0.000 0.441 105 H N 1.296 120.396 119.070 0.051 0.000 2.629 105 H HA 0.245 4.802 4.556 0.001 0.000 0.357 105 H C 0.070 175.406 175.328 0.013 0.000 1.121 105 H CA 0.031 56.099 56.048 0.034 0.000 1.406 105 H CB 0.802 30.577 29.762 0.020 0.000 1.456 105 H HN 0.476 nan 8.280 nan 0.000 0.579 106 I N -0.066 120.564 120.570 0.100 0.000 2.648 106 I HA 0.527 4.698 4.170 0.001 0.000 0.304 106 I C -0.638 175.381 176.117 -0.163 0.000 1.009 106 I CA -1.005 60.258 61.300 -0.061 0.000 1.114 106 I CB 1.749 39.748 38.000 -0.001 0.000 1.293 106 I HN 0.322 nan 8.210 nan 0.000 0.449 107 I N 5.911 126.250 120.570 -0.385 0.000 2.410 107 I HA 0.491 4.662 4.170 0.001 0.000 0.286 107 I C -0.344 175.486 176.117 -0.478 0.000 1.009 107 I CA -0.887 60.222 61.300 -0.318 0.000 1.111 107 I CB 1.863 39.728 38.000 -0.224 0.000 1.262 107 I HN 0.574 nan 8.210 nan 0.000 0.443 108 V N 2.729 122.475 119.914 -0.280 0.000 2.960 108 V HA 0.961 5.081 4.120 0.001 0.000 0.315 108 V C -0.153 175.893 176.094 -0.080 0.000 1.087 108 V CA -0.690 61.464 62.300 -0.244 0.000 0.982 108 V CB 1.813 33.491 31.823 -0.241 0.000 1.039 108 V HN 0.734 nan 8.190 nan 0.000 0.437 109 A N 1.729 124.547 122.820 -0.003 0.000 2.305 109 A HA 0.793 5.114 4.320 0.001 0.000 0.322 109 A C -0.167 177.356 177.584 -0.101 0.000 1.187 109 A CA -0.366 51.700 52.037 0.050 0.000 0.825 109 A CB 0.606 19.700 19.000 0.158 0.000 1.164 109 A HN 1.185 nan 8.150 nan 0.000 0.498 110 c N 1.291 119.797 118.600 -0.157 0.000 2.493 110 c HA 0.861 5.432 4.570 0.001 0.000 0.326 110 c C 0.046 173.836 174.090 -0.500 0.000 1.200 110 c CA -0.472 55.540 56.329 -0.529 0.000 1.739 110 c CB 0.904 42.787 42.510 -1.046 0.000 2.300 110 c HN 0.964 nan 8.230 nan 0.000 0.500 111 E N 0.118 120.019 120.200 -0.499 0.000 2.423 111 E HA 0.587 4.938 4.350 0.001 0.000 0.280 111 E C -0.139 176.458 176.600 -0.005 0.000 1.030 111 E CA -0.244 56.086 56.400 -0.117 0.000 0.812 111 E CB 2.139 31.824 29.700 -0.026 0.000 1.313 111 E HN 1.281 nan 8.360 nan 0.000 0.456 112 G N 1.857 110.756 108.800 0.164 0.000 2.681 112 G HA2 -0.230 3.731 3.960 0.001 0.000 0.220 112 G HA3 -0.230 3.731 3.960 0.001 0.000 0.220 112 G C -0.810 174.193 174.900 0.173 0.000 1.353 112 G CA -0.153 45.025 45.100 0.130 0.000 0.872 112 G HN 0.619 nan 8.290 nan 0.000 0.557 113 N N 0.828 119.582 118.700 0.090 0.000 2.533 113 N HA 0.456 5.197 4.740 0.001 0.000 0.289 113 N C -2.327 173.208 175.510 0.041 0.000 1.103 113 N CA -0.983 52.108 53.050 0.068 0.000 0.877 113 N CB 1.617 40.127 38.487 0.037 0.000 1.419 113 N HN 0.647 nan 8.380 nan 0.000 0.517 114 P HA 0.058 nan 4.420 nan 0.000 0.269 114 P C -0.945 176.407 177.300 0.085 0.000 1.209 114 P CA 0.027 63.156 63.100 0.049 0.000 0.776 114 P CB 0.414 32.128 31.700 0.023 0.000 0.876 115 Y N 3.102 123.361 120.300 -0.068 0.000 2.624 115 Y HA 0.311 4.861 4.550 0.002 0.000 0.354 115 Y C 0.304 176.127 175.900 -0.128 0.000 1.051 115 Y CA -0.320 57.723 58.100 -0.094 0.000 1.377 115 Y CB -0.258 38.135 38.460 -0.111 0.000 1.168 115 Y HN 0.237 nan 8.280 nan 0.000 0.525 116 V N 4.137 123.878 119.914 -0.289 0.000 3.126 116 V HA 0.764 4.885 4.120 0.001 0.000 0.314 116 V C -2.879 172.944 176.094 -0.451 0.000 1.138 116 V CA -3.360 58.748 62.300 -0.320 0.000 1.034 116 V CB 1.930 33.648 31.823 -0.174 0.000 1.075 116 V HN 0.464 nan 8.190 nan 0.000 0.442 117 P HA 0.266 nan 4.420 nan 0.000 0.267 117 P C 0.416 177.289 177.300 -0.713 0.000 1.205 117 P CA 0.337 62.961 63.100 -0.794 0.000 0.765 117 P CB 1.041 31.942 31.700 -1.333 0.000 0.828 118 V N -0.161 119.525 119.914 -0.380 0.000 3.485 118 V HA 0.350 4.471 4.120 0.001 0.000 0.280 118 V C 0.099 176.351 176.094 0.264 0.000 1.495 118 V CA 0.325 62.608 62.300 -0.027 0.000 1.018 118 V CB -0.856 30.960 31.823 -0.013 0.000 0.818 118 V HN 0.616 nan 8.190 nan 0.000 0.436 119 H N -0.362 118.768 119.070 0.101 0.000 2.974 119 H HA 0.610 5.166 4.556 0.001 0.000 0.366 119 H C -1.920 173.559 175.328 0.251 0.000 1.155 119 H CA -0.959 55.238 56.048 0.248 0.000 1.186 119 H CB 1.962 31.788 29.762 0.107 0.000 1.799 119 H HN 0.123 nan 8.280 nan 0.000 0.541 120 F N 4.452 124.117 119.950 -0.475 0.000 2.391 120 F HA 0.229 4.757 4.527 0.002 0.000 0.359 120 F C 0.410 175.670 175.800 -0.900 0.000 1.122 120 F CA -0.239 57.386 58.000 -0.625 0.000 1.120 120 F CB 1.042 39.401 39.000 -1.068 0.000 1.142 120 F HN 0.814 nan 8.300 nan 0.000 0.483 121 D N 3.578 123.443 120.400 -0.892 0.000 2.259 121 D HA 0.387 5.027 4.640 0.001 0.000 0.216 121 D C -0.191 175.977 176.300 -0.219 0.000 0.961 121 D CA 1.176 54.914 54.000 -0.438 0.000 0.878 121 D CB 0.466 41.169 40.800 -0.162 0.000 1.009 121 D HN 0.620 nan 8.370 nan 0.000 0.490 122 A N -1.168 121.401 122.820 -0.418 0.000 2.490 122 A HA 0.546 4.867 4.320 0.001 0.000 0.292 122 A C -1.467 176.023 177.584 -0.156 0.000 1.047 122 A CA -0.294 51.674 52.037 -0.115 0.000 0.632 122 A CB 0.564 19.535 19.000 -0.050 0.000 1.323 122 A HN 0.178 nan 8.150 nan 0.000 0.448 123 S N -0.408 115.344 115.700 0.087 0.000 2.521 123 S HA 0.865 5.336 4.470 0.001 0.000 0.295 123 S C -0.197 174.457 174.600 0.091 0.000 1.098 123 S CA 0.022 58.294 58.200 0.121 0.000 0.999 123 S CB 0.998 64.346 63.200 0.246 0.000 1.034 123 S HN 2.265 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.977 119.914 0.104 0.000 2.409 124 V HA 0.000 4.121 4.120 0.001 0.000 0.244 124 V CA 0.000 62.362 62.300 0.103 0.000 1.235 124 V CB 0.000 31.854 31.823 0.051 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556