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 1n0x_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVQSGAE VKKPGASVKV ScQASGYRFS NFVIHWVRQA PGQRFEWMGW DATA SEQUENCE IPYNGNKEFS AKFQDRVTFT ADTSANTAYM ELRSADTAVY YcARVGPYSM DATA SEQUENCE DVWGKGTTVI VSSASTKGPS VFPLAPSSXX XXXXXXTAAL GcLVKDYFPE DATA SEQUENCE PVTVXSWXXX XNSGALTSGX VHTFPAVLQS XSGLYSLSSV VTVPSSSLGT DATA SEQUENCE XXQXTYIcNV NHKPSNTKVD KKXXVEPK 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.015 176.000 0.024 0.000 1.003 1 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 1 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 2 V N 2.455 122.368 119.914 -0.000 0.000 2.479 2 V HA 0.182 4.302 4.120 -0.000 0.000 0.281 2 V C -0.102 176.005 176.094 0.021 0.000 1.031 2 V CA 0.605 62.911 62.300 0.010 0.000 1.038 2 V CB 0.716 32.432 31.823 -0.177 0.000 0.981 2 V HN 0.462 nan 8.190 nan 0.000 0.478 3 Q N 4.416 124.265 119.800 0.082 0.000 2.397 3 Q HA 0.672 5.012 4.340 -0.000 0.000 0.275 3 Q C -1.766 174.283 176.000 0.082 0.000 1.090 3 Q CA -1.000 54.839 55.803 0.059 0.000 0.809 3 Q CB 2.806 31.569 28.738 0.042 0.000 1.362 3 Q HN 0.428 nan 8.270 nan 0.000 0.431 4 L N 1.794 123.051 121.223 0.056 0.000 2.406 4 L HA 0.450 4.790 4.340 -0.000 0.000 0.270 4 L C -1.154 175.740 176.870 0.039 0.000 0.982 4 L CA -0.474 54.394 54.840 0.046 0.000 0.843 4 L CB 2.025 44.099 42.059 0.024 0.000 1.225 4 L HN 0.415 nan 8.230 nan 0.000 0.412 5 V N 3.801 123.728 119.914 0.023 0.000 2.370 5 V HA 0.513 4.633 4.120 -0.000 0.000 0.283 5 V C 0.088 176.200 176.094 0.030 0.000 1.023 5 V CA -0.721 61.594 62.300 0.026 0.000 0.857 5 V CB 1.519 33.349 31.823 0.011 0.000 0.985 5 V HN 0.698 nan 8.190 nan 0.000 0.443 6 Q N 1.901 121.734 119.800 0.055 0.000 2.215 6 Q HA 0.541 4.881 4.340 -0.000 0.000 0.256 6 Q C 0.205 176.247 176.000 0.069 0.000 0.972 6 Q CA -0.613 55.239 55.803 0.080 0.000 0.889 6 Q CB 1.985 30.792 28.738 0.115 0.000 1.281 6 Q HN 0.885 nan 8.270 nan 0.000 0.456 7 S N -0.227 115.523 115.700 0.084 0.000 2.608 7 S HA 0.409 4.878 4.470 -0.000 0.000 0.261 7 S C 0.503 175.136 174.600 0.055 0.000 1.314 7 S CA -0.592 57.648 58.200 0.065 0.000 0.992 7 S CB 0.529 63.776 63.200 0.078 0.000 0.935 7 S HN 0.705 nan 8.310 nan 0.000 0.564 8 G N -0.324 108.498 108.800 0.038 0.000 2.634 8 G HA2 0.507 4.467 3.960 -0.000 0.000 0.255 8 G HA3 0.507 4.467 3.960 -0.000 0.000 0.255 8 G C 0.263 175.177 174.900 0.022 0.000 1.205 8 G CA -0.527 44.588 45.100 0.025 0.000 0.884 8 G HN 1.217 nan 8.290 nan 0.000 0.549 9 A N -0.037 122.790 122.820 0.012 0.000 2.555 9 A HA 0.407 4.727 4.320 -0.000 0.000 0.233 9 A C 0.461 178.047 177.584 0.004 0.000 1.060 9 A CA 0.474 52.517 52.037 0.009 0.000 0.759 9 A CB 0.129 19.125 19.000 -0.007 0.000 0.995 9 A HN 0.617 nan 8.150 nan 0.000 0.506 10 E N 0.115 120.321 120.200 0.010 0.000 2.343 10 E HA 0.589 4.939 4.350 -0.000 0.000 0.270 10 E C -1.570 175.043 176.600 0.021 0.000 0.895 10 E CA -0.739 55.666 56.400 0.008 0.000 0.767 10 E CB 2.206 31.904 29.700 -0.004 0.000 1.248 10 E HN 0.334 nan 8.360 nan 0.000 0.440 11 V N 2.365 122.298 119.914 0.032 0.000 2.577 11 V HA 0.411 4.531 4.120 -0.000 0.000 0.303 11 V C -0.448 175.703 176.094 0.096 0.000 1.042 11 V CA -0.804 61.541 62.300 0.074 0.000 0.872 11 V CB 1.798 33.655 31.823 0.056 0.000 0.998 11 V HN 0.466 nan 8.190 nan 0.000 0.423 12 K N 2.993 123.462 120.400 0.116 0.000 2.482 12 K HA 0.639 4.959 4.320 -0.000 0.000 0.257 12 K C -0.973 175.688 176.600 0.101 0.000 0.969 12 K CA -0.922 55.417 56.287 0.087 0.000 0.842 12 K CB 3.039 35.567 32.500 0.045 0.000 1.359 12 K HN 0.503 nan 8.250 nan 0.000 0.441 13 K N 1.488 121.928 120.400 0.067 0.000 2.098 13 K HA 0.391 4.711 4.320 -0.000 0.000 0.261 13 K C -2.397 174.223 176.600 0.033 0.000 0.987 13 K CA -1.842 54.473 56.287 0.047 0.000 0.916 13 K CB 0.584 33.100 32.500 0.028 0.000 1.039 13 K HN 0.199 nan 8.250 nan 0.000 0.455 14 P HA -0.054 nan 4.420 nan 0.000 0.266 14 P C 0.540 177.846 177.300 0.011 0.000 1.195 14 P CA 0.796 63.909 63.100 0.021 0.000 0.768 14 P CB 0.535 32.243 31.700 0.013 0.000 0.838 15 G N 0.864 109.670 108.800 0.010 0.000 2.258 15 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.233 15 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.233 15 G C 0.545 175.444 174.900 -0.003 0.000 1.006 15 G CA 0.134 45.235 45.100 0.001 0.000 0.620 15 G HN 0.843 nan 8.290 nan 0.000 0.511 16 A N -0.005 122.815 122.820 0.001 0.000 2.250 16 A HA 0.877 5.197 4.320 -0.000 0.000 0.283 16 A C 0.877 178.452 177.584 -0.016 0.000 1.206 16 A CA 1.091 53.124 52.037 -0.006 0.000 0.840 16 A CB 0.537 19.538 19.000 0.002 0.000 1.220 16 A HN 2.036 nan 8.150 nan 0.000 0.505 17 S N -2.142 113.542 115.700 -0.027 0.000 2.634 17 S HA 0.711 5.181 4.470 -0.000 0.000 0.296 17 S C -0.957 173.608 174.600 -0.058 0.000 1.104 17 S CA -0.449 57.723 58.200 -0.047 0.000 0.920 17 S CB 1.326 64.493 63.200 -0.055 0.000 1.111 17 S HN 1.796 nan 8.310 nan 0.000 0.493 18 V N 0.651 120.510 119.914 -0.092 0.000 2.841 18 V HA 0.754 4.873 4.120 -0.000 0.000 0.310 18 V C -1.485 174.531 176.094 -0.130 0.000 1.090 18 V CA -0.693 61.543 62.300 -0.106 0.000 0.930 18 V CB 2.043 33.780 31.823 -0.144 0.000 1.014 18 V HN 1.099 nan 8.190 nan 0.000 0.425 19 K N 4.657 125.004 120.400 -0.089 0.000 2.463 19 K HA 0.760 5.080 4.320 -0.000 0.000 0.255 19 K C -1.690 174.900 176.600 -0.017 0.000 0.942 19 K CA -0.498 55.751 56.287 -0.064 0.000 0.814 19 K CB 1.951 34.435 32.500 -0.026 0.000 1.122 19 K HN 0.570 nan 8.250 nan 0.000 0.425 20 V N 3.070 122.954 119.914 -0.049 0.000 2.547 20 V HA 0.418 4.538 4.120 -0.000 0.000 0.299 20 V C -0.171 176.014 176.094 0.152 0.000 1.040 20 V CA -0.705 61.617 62.300 0.038 0.000 0.913 20 V CB 1.600 33.437 31.823 0.024 0.000 0.992 20 V HN 0.941 nan 8.190 nan 0.000 0.449 21 S N 2.629 118.442 115.700 0.188 0.000 2.578 21 S HA 0.677 5.147 4.470 -0.000 0.000 0.301 21 S C -0.640 174.048 174.600 0.148 0.000 1.091 21 S CA -0.721 57.521 58.200 0.070 0.000 1.032 21 S CB 1.731 64.919 63.200 -0.020 0.000 1.064 21 S HN 0.965 nan 8.310 nan 0.000 0.508 22 c N 2.790 121.417 118.600 0.046 0.000 2.571 22 c HA 0.567 5.137 4.570 -0.000 0.000 0.343 22 c C -0.718 173.330 174.090 -0.071 0.000 1.082 22 c CA -0.196 56.152 56.329 0.033 0.000 1.339 22 c CB 0.107 42.613 42.510 -0.006 0.000 1.893 22 c HN 1.056 nan 8.230 nan 0.000 0.445 23 Q N 4.238 123.991 119.800 -0.079 0.000 2.314 23 Q HA 0.716 5.055 4.340 -0.000 0.000 0.259 23 Q C -0.245 175.705 176.000 -0.084 0.000 0.951 23 Q CA -0.149 55.572 55.803 -0.136 0.000 0.909 23 Q CB 1.575 30.240 28.738 -0.121 0.000 1.236 23 Q HN 0.951 nan 8.270 nan 0.000 0.444 24 A N 2.958 125.702 122.820 -0.126 0.000 2.306 24 A HA 0.814 5.134 4.320 -0.000 0.000 0.330 24 A C -0.789 176.728 177.584 -0.112 0.000 1.146 24 A CA -0.188 51.846 52.037 -0.004 0.000 0.827 24 A CB 1.268 20.392 19.000 0.206 0.000 1.178 24 A HN 0.864 nan 8.150 nan 0.000 0.490 25 S N -0.757 114.930 115.700 -0.022 0.000 2.596 25 S HA 0.708 5.178 4.470 -0.000 0.000 0.270 25 S C 0.361 174.990 174.600 0.050 0.000 1.155 25 S CA 0.157 58.322 58.200 -0.057 0.000 0.827 25 S CB 1.048 64.228 63.200 -0.032 0.000 1.130 25 S HN 2.631 nan 8.310 nan 0.000 0.467 26 G N -0.075 108.738 108.800 0.022 0.000 2.176 26 G HA2 -0.091 3.869 3.960 -0.000 0.000 0.253 26 G HA3 -0.091 3.869 3.960 -0.000 0.000 0.253 26 G C -0.259 174.746 174.900 0.175 0.000 0.979 26 G CA 1.057 46.211 45.100 0.089 0.000 0.641 26 G HN 2.194 nan 8.290 nan 0.000 0.530 27 Y N -2.673 117.617 120.300 -0.016 0.000 2.750 27 Y HA 0.731 5.281 4.550 -0.000 0.000 0.335 27 Y C -0.268 175.686 175.900 0.090 0.000 1.252 27 Y CA -2.042 56.055 58.100 -0.005 0.000 1.064 27 Y CB 0.377 38.745 38.460 -0.153 0.000 1.321 27 Y HN 0.052 nan 8.280 nan 0.000 0.451 28 R N 2.078 122.692 120.500 0.191 0.000 2.351 28 R HA 0.164 4.504 4.340 -0.000 0.000 0.321 28 R C 0.457 176.841 176.300 0.139 0.000 1.182 28 R CA -0.031 56.150 56.100 0.134 0.000 1.011 28 R CB -0.277 30.148 30.300 0.208 0.000 1.048 28 R HN 0.807 nan 8.270 nan 0.000 0.490 29 F N 2.031 121.786 119.950 -0.325 0.000 2.147 29 F HA -0.328 4.199 4.527 -0.000 0.000 0.301 29 F C 1.645 177.522 175.800 0.128 0.000 1.084 29 F CA 1.797 59.661 58.000 -0.227 0.000 1.268 29 F CB 0.290 39.156 39.000 -0.224 0.000 1.009 29 F HN 0.352 nan 8.300 nan 0.000 0.486 30 S N -0.301 115.431 115.700 0.055 0.000 2.561 30 S HA -0.056 4.414 4.470 -0.000 0.000 0.225 30 S C 1.153 175.755 174.600 0.004 0.000 0.977 30 S CA 0.686 58.897 58.200 0.019 0.000 0.926 30 S CB -0.563 62.758 63.200 0.202 0.000 0.769 30 S HN 0.544 nan 8.310 nan 0.000 0.533 31 N N -0.155 118.580 118.700 0.058 0.000 2.280 31 N HA 0.198 4.938 4.740 -0.000 0.000 0.192 31 N C -0.903 174.387 175.510 -0.367 0.000 1.109 31 N CA 0.178 53.146 53.050 -0.137 0.000 0.855 31 N CB 0.415 38.802 38.487 -0.166 0.000 0.974 31 N HN 0.233 nan 8.380 nan 0.000 0.482 32 F N 0.329 120.258 119.950 -0.035 0.000 2.556 32 F HA 0.348 4.875 4.527 -0.000 0.000 0.314 32 F C 0.156 175.838 175.800 -0.197 0.000 1.106 32 F CA -1.051 56.890 58.000 -0.098 0.000 0.911 32 F CB 1.185 40.134 39.000 -0.085 0.000 1.190 32 F HN -0.344 nan 8.300 nan 0.000 0.448 33 V N 4.379 124.219 119.914 -0.124 0.000 2.924 33 V HA 0.178 4.298 4.120 -0.000 0.000 0.305 33 V C 0.062 176.008 176.094 -0.247 0.000 1.073 33 V CA -0.173 61.968 62.300 -0.266 0.000 1.098 33 V CB 1.035 32.494 31.823 -0.606 0.000 1.000 33 V HN 0.388 nan 8.190 nan 0.000 0.484 34 I N 2.805 123.243 120.570 -0.220 0.000 2.436 34 I HA 0.417 4.586 4.170 -0.000 0.000 0.289 34 I C -0.158 175.799 176.117 -0.267 0.000 1.010 34 I CA -0.394 60.757 61.300 -0.248 0.000 1.098 34 I CB 1.438 39.333 38.000 -0.174 0.000 1.266 34 I HN 0.693 nan 8.210 nan 0.000 0.434 35 H N 4.387 123.314 119.070 -0.238 0.000 2.483 35 H HA 0.381 4.936 4.556 -0.000 0.000 0.338 35 H C -1.239 173.846 175.328 -0.404 0.000 1.152 35 H CA -0.082 55.896 56.048 -0.116 0.000 1.264 35 H CB 1.453 31.204 29.762 -0.018 0.000 1.510 35 H HN 0.462 nan 8.280 nan 0.000 0.530 36 W N 2.102 123.401 121.300 -0.001 0.000 2.600 36 W HA 0.540 5.200 4.660 -0.000 0.000 0.325 36 W C -1.326 175.205 176.519 0.019 0.000 1.034 36 W CA -0.444 56.891 57.345 -0.016 0.000 1.226 36 W CB 1.498 30.925 29.460 -0.055 0.000 1.379 36 W HN 0.209 nan 8.180 nan 0.000 0.466 37 V N 3.915 124.020 119.914 0.318 0.000 2.925 37 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 37 V C -0.320 176.027 176.094 0.423 0.000 1.104 37 V CA -1.352 61.139 62.300 0.318 0.000 0.954 37 V CB 2.067 34.036 31.823 0.243 0.000 1.022 37 V HN 0.588 nan 8.190 nan 0.000 0.427 38 R N 2.523 123.198 120.500 0.291 0.000 2.888 38 R HA 0.857 5.197 4.340 -0.000 0.000 0.266 38 R C -1.195 175.223 176.300 0.197 0.000 1.020 38 R CA -0.924 55.224 56.100 0.081 0.000 0.963 38 R CB 2.382 32.346 30.300 -0.561 0.000 1.197 38 R HN 0.656 nan 8.270 nan 0.000 0.481 39 Q N 1.427 121.256 119.800 0.050 0.000 2.309 39 Q HA 0.482 4.822 4.340 -0.000 0.000 0.254 39 Q C -1.683 174.267 176.000 -0.082 0.000 0.938 39 Q CA -0.540 55.221 55.803 -0.070 0.000 0.789 39 Q CB 2.225 30.737 28.738 -0.377 0.000 1.313 39 Q HN 0.844 nan 8.270 nan 0.000 0.438 40 A N 4.619 127.410 122.820 -0.049 0.000 2.322 40 A HA 0.657 4.977 4.320 -0.000 0.000 0.269 40 A C -2.397 175.179 177.584 -0.013 0.000 1.094 40 A CA -1.431 50.601 52.037 -0.008 0.000 0.807 40 A CB 0.109 19.130 19.000 0.036 0.000 1.047 40 A HN 0.592 nan 8.150 nan 0.000 0.487 41 P HA 0.199 nan 4.420 nan 0.000 0.260 41 P C 1.005 178.311 177.300 0.010 0.000 1.185 41 P CA 2.083 65.193 63.100 0.015 0.000 0.763 41 P CB 0.457 32.185 31.700 0.047 0.000 0.776 42 G N 1.460 110.256 108.800 -0.006 0.000 2.184 42 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.264 42 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.264 42 G C 0.193 175.090 174.900 -0.005 0.000 0.975 42 G CA -0.137 44.962 45.100 -0.002 0.000 0.642 42 G HN 0.518 nan 8.290 nan 0.000 0.536 43 Q N -0.254 119.536 119.800 -0.016 0.000 2.240 43 Q HA 0.576 4.916 4.340 -0.000 0.000 0.260 43 Q C 0.744 176.723 176.000 -0.034 0.000 1.018 43 Q CA -0.723 55.078 55.803 -0.003 0.000 0.898 43 Q CB 0.948 29.700 28.738 0.024 0.000 1.301 43 Q HN 0.518 nan 8.270 nan 0.000 0.469 44 R N 0.044 120.554 120.500 0.017 0.000 2.615 44 R HA 0.285 4.625 4.340 -0.000 0.000 0.270 44 R C -0.029 176.318 176.300 0.078 0.000 1.081 44 R CA -0.349 55.778 56.100 0.044 0.000 1.154 44 R CB 0.297 30.663 30.300 0.111 0.000 1.063 44 R HN 0.386 nan 8.270 nan 0.000 0.519 45 F N 1.118 121.138 119.950 0.117 0.000 2.602 45 F HA -0.076 4.451 4.527 -0.000 0.000 0.367 45 F C 1.049 176.964 175.800 0.192 0.000 1.126 45 F CA 0.906 59.002 58.000 0.161 0.000 1.321 45 F CB 0.436 39.544 39.000 0.179 0.000 1.094 45 F HN 0.425 nan 8.300 nan 0.000 0.594 46 E N 4.255 124.714 120.200 0.432 0.000 2.255 46 E HA 0.119 4.469 4.350 -0.000 0.000 0.256 46 E C -1.496 175.361 176.600 0.427 0.000 0.887 46 E CA -0.872 55.766 56.400 0.397 0.000 0.782 46 E CB 0.631 30.546 29.700 0.358 0.000 1.214 46 E HN 0.574 nan 8.360 nan 0.000 0.417 47 W N 6.571 128.020 121.300 0.248 0.000 2.251 47 W HA 0.093 4.753 4.660 -0.000 0.000 0.327 47 W C 0.098 176.798 176.519 0.301 0.000 1.361 47 W CA 0.261 57.729 57.345 0.205 0.000 1.234 47 W CB 0.627 30.165 29.460 0.129 0.000 1.212 47 W HN 0.707 nan 8.180 nan 0.000 0.557 48 M N 4.770 124.116 119.600 -0.422 0.000 2.653 48 M HA 0.352 4.832 4.480 -0.000 0.000 0.259 48 M C 0.956 176.850 176.300 -0.676 0.000 1.244 48 M CA 0.931 55.990 55.300 -0.401 0.000 1.163 48 M CB 0.296 32.728 32.600 -0.281 0.000 1.309 48 M HN 0.603 nan 8.290 nan 0.000 0.509 49 G N 0.094 108.138 108.800 -1.260 0.000 2.359 49 G HA2 0.193 4.153 3.960 -0.000 0.000 0.293 49 G HA3 0.193 4.153 3.960 -0.000 0.000 0.293 49 G C -2.509 172.281 174.900 -0.183 0.000 1.300 49 G CA -0.870 43.717 45.100 -0.855 0.000 0.888 49 G HN 0.389 nan 8.290 nan 0.000 0.541 50 W N -0.608 120.622 121.300 -0.116 0.000 3.029 50 W HA 0.851 5.511 4.660 -0.000 0.000 0.339 50 W C -1.066 175.266 176.519 -0.311 0.000 1.198 50 W CA -1.087 56.131 57.345 -0.211 0.000 1.148 50 W CB 1.319 30.728 29.460 -0.085 0.000 1.451 50 W HN 0.864 nan 8.180 nan 0.000 0.564 51 I N 1.218 121.952 120.570 0.273 0.000 4.222 51 I HA 0.519 4.689 4.170 -0.000 0.000 0.237 51 I C -1.948 174.364 176.117 0.325 0.000 0.983 51 I CA -1.876 59.592 61.300 0.280 0.000 1.516 51 I CB 2.275 40.348 38.000 0.121 0.000 1.243 51 I HN 0.172 nan 8.210 nan 0.000 0.394 52 P HA 0.052 nan 4.420 nan 0.000 0.491 52 P C 0.790 178.117 177.300 0.044 0.000 1.114 52 P CA 0.258 63.330 63.100 -0.047 0.000 2.071 52 P CB 0.845 32.217 31.700 -0.546 0.000 1.292 53 Y N 4.043 124.314 120.300 -0.048 0.000 2.114 53 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 53 Y C 1.498 177.423 175.900 0.042 0.000 1.143 53 Y CA 2.766 60.866 58.100 0.000 0.000 1.135 53 Y CB -0.594 37.854 38.460 -0.019 0.000 0.980 53 Y HN -0.062 nan 8.280 nan 0.000 0.499 54 N N -1.511 117.162 118.700 -0.045 0.000 2.171 54 N HA 0.213 4.953 4.740 -0.000 0.000 0.212 54 N C 1.256 176.777 175.510 0.018 0.000 1.184 54 N CA 0.608 53.597 53.050 -0.101 0.000 0.888 54 N CB 0.361 38.876 38.487 0.046 0.000 1.038 54 N HN 0.405 nan 8.380 nan 0.000 0.517 55 G N 0.033 108.878 108.800 0.076 0.000 2.184 55 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.264 55 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.264 55 G C -0.327 174.655 174.900 0.137 0.000 0.975 55 G CA 0.136 45.304 45.100 0.113 0.000 0.642 55 G HN 0.549 nan 8.290 nan 0.000 0.536 56 N N 0.853 119.650 118.700 0.162 0.000 2.416 56 N HA 0.455 5.195 4.740 -0.000 0.000 0.246 56 N C 0.293 175.882 175.510 0.131 0.000 1.260 56 N CA 1.012 54.163 53.050 0.168 0.000 0.897 56 N CB 0.303 38.932 38.487 0.238 0.000 1.110 56 N HN 0.706 nan 8.380 nan 0.000 0.439 57 K N -0.199 120.119 120.400 -0.135 0.000 2.615 57 K HA 0.399 4.718 4.320 -0.000 0.000 0.291 57 K C -1.592 174.437 176.600 -0.951 0.000 1.017 57 K CA -0.938 54.962 56.287 -0.646 0.000 0.882 57 K CB 1.881 34.153 32.500 -0.380 0.000 1.522 57 K HN 0.458 nan 8.250 nan 0.000 0.412 58 E N 0.867 120.227 120.200 -1.400 0.000 2.314 58 E HA 0.511 4.861 4.350 -0.000 0.000 0.272 58 E C -1.697 174.532 176.600 -0.618 0.000 0.884 58 E CA -0.762 55.155 56.400 -0.806 0.000 0.753 58 E CB 1.413 30.631 29.700 -0.803 0.000 1.213 58 E HN 0.405 nan 8.360 nan 0.000 0.432 59 F N 0.904 120.812 119.950 -0.069 0.000 2.561 59 F HA 0.362 4.889 4.527 -0.000 0.000 0.321 59 F C 0.585 176.383 175.800 -0.005 0.000 1.065 59 F CA -0.879 57.077 58.000 -0.073 0.000 0.934 59 F CB 1.943 40.905 39.000 -0.063 0.000 1.215 59 F HN 0.259 nan 8.300 nan 0.000 0.471 60 S N 0.925 116.668 115.700 0.071 0.000 2.576 60 S HA 0.457 4.927 4.470 -0.000 0.000 0.276 60 S C 1.145 175.886 174.600 0.235 0.000 1.339 60 S CA -0.043 58.318 58.200 0.268 0.000 1.039 60 S CB 1.102 64.484 63.200 0.303 0.000 0.902 60 S HN 0.838 nan 8.310 nan 0.000 0.516 61 A N 4.339 127.275 122.820 0.193 0.000 1.978 61 A HA -0.099 4.221 4.320 -0.000 0.000 0.220 61 A C 2.091 179.664 177.584 -0.019 0.000 1.170 61 A CA 1.852 53.939 52.037 0.083 0.000 0.636 61 A CB -0.656 18.389 19.000 0.074 0.000 0.810 61 A HN 0.948 nan 8.150 nan 0.000 0.448 62 K N -1.719 118.627 120.400 -0.090 0.000 2.211 62 K HA -0.073 4.247 4.320 -0.000 0.000 0.203 62 K C 0.609 176.847 176.600 -0.603 0.000 1.050 62 K CA 1.474 57.520 56.287 -0.401 0.000 0.945 62 K CB -0.148 31.976 32.500 -0.628 0.000 0.732 62 K HN 0.521 nan 8.250 nan 0.000 0.451 63 F N 0.023 119.986 119.950 0.021 0.000 2.728 63 F HA 0.098 4.625 4.527 -0.000 0.000 0.314 63 F C 1.732 177.477 175.800 -0.091 0.000 1.094 63 F CA -0.504 57.485 58.000 -0.017 0.000 1.217 63 F CB 0.269 39.275 39.000 0.009 0.000 1.056 63 F HN -0.022 nan 8.300 nan 0.000 0.577 64 Q N 0.681 120.500 119.800 0.032 0.000 2.217 64 Q HA -0.265 4.075 4.340 -0.000 0.000 0.209 64 Q C 1.254 177.047 176.000 -0.345 0.000 0.988 64 Q CA 2.417 58.075 55.803 -0.241 0.000 0.878 64 Q CB -0.728 27.897 28.738 -0.188 0.000 0.909 64 Q HN 0.260 nan 8.270 nan 0.000 0.424 65 D N 0.403 120.691 120.400 -0.186 0.000 2.323 65 D HA -0.059 4.581 4.640 -0.000 0.000 0.209 65 D C 0.821 177.034 176.300 -0.144 0.000 0.973 65 D CA 0.928 54.827 54.000 -0.170 0.000 0.874 65 D CB 0.191 40.923 40.800 -0.114 0.000 0.930 65 D HN 0.601 nan 8.370 nan 0.000 0.521 66 R N -0.845 119.591 120.500 -0.106 0.000 2.569 66 R HA 0.293 4.633 4.340 -0.000 0.000 0.422 66 R C -0.704 175.541 176.300 -0.092 0.000 0.980 66 R CA -0.341 55.711 56.100 -0.080 0.000 1.164 66 R CB 0.206 30.491 30.300 -0.025 0.000 1.520 66 R HN -0.025 nan 8.270 nan 0.000 0.567 67 V N 0.964 120.785 119.914 -0.155 0.000 2.680 67 V HA 0.586 4.706 4.120 -0.000 0.000 0.309 67 V C -1.128 174.761 176.094 -0.342 0.000 1.052 67 V CA -0.288 61.861 62.300 -0.252 0.000 0.908 67 V CB 2.335 33.985 31.823 -0.287 0.000 1.001 67 V HN 0.337 nan 8.190 nan 0.000 0.431 68 T N 6.955 121.293 114.554 -0.359 0.000 2.841 68 T HA 0.582 4.932 4.350 -0.000 0.000 0.285 68 T C -0.925 173.650 174.700 -0.208 0.000 0.991 68 T CA 0.010 61.971 62.100 -0.231 0.000 0.966 68 T CB 0.844 69.642 68.868 -0.117 0.000 0.962 68 T HN 0.423 nan 8.240 nan 0.000 0.438 69 F N 2.634 122.631 119.950 0.078 0.000 2.436 69 F HA 0.620 5.147 4.527 -0.000 0.000 0.340 69 F C 1.064 176.923 175.800 0.099 0.000 1.113 69 F CA -0.858 57.154 58.000 0.020 0.000 1.022 69 F CB 1.949 40.933 39.000 -0.027 0.000 1.128 69 F HN 0.538 nan 8.300 nan 0.000 0.466 70 T N 0.244 115.016 114.554 0.364 0.000 2.864 70 T HA 0.902 5.252 4.350 -0.000 0.000 0.299 70 T C -1.075 173.883 174.700 0.430 0.000 1.166 70 T CA -1.045 61.242 62.100 0.311 0.000 1.007 70 T CB 2.040 71.025 68.868 0.195 0.000 1.219 70 T HN 0.809 nan 8.240 nan 0.000 0.506 71 A N 0.612 123.661 122.820 0.381 0.000 2.549 71 A HA 0.712 5.032 4.320 -0.000 0.000 0.297 71 A C -1.648 176.167 177.584 0.385 0.000 1.061 71 A CA -0.681 51.625 52.037 0.449 0.000 0.690 71 A CB 1.898 21.143 19.000 0.408 0.000 1.287 71 A HN 0.837 nan 8.150 nan 0.000 0.402 72 D N 2.213 122.853 120.400 0.400 0.000 2.432 72 D HA 0.265 4.905 4.640 -0.000 0.000 0.265 72 D C 1.420 177.835 176.300 0.192 0.000 1.160 72 D CA 0.458 54.617 54.000 0.266 0.000 0.911 72 D CB 1.045 42.015 40.800 0.284 0.000 1.052 72 D HN 0.581 nan 8.370 nan 0.000 0.508 73 T N -0.440 114.278 114.554 0.272 0.000 2.759 73 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 73 T C 1.817 176.579 174.700 0.104 0.000 1.042 73 T CA 1.633 63.916 62.100 0.304 0.000 1.140 73 T CB -0.292 68.755 68.868 0.298 0.000 0.864 73 T HN 0.258 nan 8.240 nan 0.000 0.455 74 S N 1.535 117.277 115.700 0.070 0.000 2.507 74 S HA 0.320 4.790 4.470 -0.000 0.000 0.235 74 S C 1.862 176.447 174.600 -0.025 0.000 0.988 74 S CA 0.373 58.589 58.200 0.027 0.000 0.944 74 S CB -0.437 62.783 63.200 0.034 0.000 0.762 74 S HN 0.815 nan 8.310 nan 0.000 0.526 75 A N 1.018 123.799 122.820 -0.066 0.000 2.508 75 A HA 0.429 4.749 4.320 -0.000 0.000 0.250 75 A C 0.540 177.937 177.584 -0.310 0.000 1.208 75 A CA -0.288 51.677 52.037 -0.120 0.000 0.960 75 A CB -0.485 18.493 19.000 -0.037 0.000 1.099 75 A HN 0.530 nan 8.150 nan 0.000 0.542 76 N N 0.407 118.783 118.700 -0.540 0.000 2.716 76 N HA -0.132 4.608 4.740 -0.000 0.000 0.250 76 N C -0.764 173.945 175.510 -1.336 0.000 1.033 76 N CA 0.951 53.204 53.050 -1.329 0.000 0.727 76 N CB -0.892 37.146 38.487 -0.748 0.000 0.950 76 N HN 0.423 nan 8.380 nan 0.000 0.541 77 T N 0.078 114.123 114.554 -0.848 0.000 2.876 77 T HA 0.692 5.041 4.350 -0.000 0.000 0.289 77 T C -0.194 174.408 174.700 -0.163 0.000 1.014 77 T CA -0.488 61.334 62.100 -0.463 0.000 0.986 77 T CB 2.183 70.814 68.868 -0.396 0.000 1.021 77 T HN 0.294 nan 8.240 nan 0.000 0.458 78 A N 2.433 125.218 122.820 -0.060 0.000 2.355 78 A HA 0.867 5.186 4.320 -0.000 0.000 0.324 78 A C -1.683 175.939 177.584 0.064 0.000 1.117 78 A CA -0.685 51.493 52.037 0.237 0.000 0.785 78 A CB 0.797 20.065 19.000 0.446 0.000 1.254 78 A HN 0.792 nan 8.150 nan 0.000 0.453 79 Y N 0.860 121.383 120.300 0.371 0.000 2.499 79 Y HA 0.682 5.231 4.550 -0.000 0.000 0.347 79 Y C 0.045 175.885 175.900 -0.100 0.000 0.987 79 Y CA -0.975 57.223 58.100 0.163 0.000 1.044 79 Y CB 2.215 40.724 38.460 0.082 0.000 1.245 79 Y HN 0.581 nan 8.280 nan 0.000 0.461 80 M N 3.289 122.674 119.600 -0.359 0.000 2.197 80 M HA 0.379 4.859 4.480 -0.000 0.000 0.301 80 M C -1.538 174.559 176.300 -0.338 0.000 0.987 80 M CA -0.298 54.638 55.300 -0.608 0.000 0.921 80 M CB 1.736 33.364 32.600 -1.619 0.000 1.569 80 M HN 0.982 nan 8.290 nan 0.000 0.431 81 E N 4.685 124.742 120.200 -0.238 0.000 2.263 81 E HA 0.855 5.205 4.350 -0.000 0.000 0.264 81 E C -1.871 174.602 176.600 -0.211 0.000 0.923 81 E CA -0.655 55.630 56.400 -0.192 0.000 0.802 81 E CB 2.217 31.841 29.700 -0.128 0.000 1.228 81 E HN 0.807 nan 8.360 nan 0.000 0.417 82 L N 2.628 123.861 121.223 0.016 0.000 2.643 82 L HA 0.450 4.790 4.340 -0.000 0.000 0.256 82 L C -0.845 176.052 176.870 0.046 0.000 0.931 82 L CA -0.826 54.037 54.840 0.038 0.000 0.895 82 L CB 1.995 44.072 42.059 0.030 0.000 1.430 82 L HN 0.656 nan 8.230 nan 0.000 0.419 83 R N 0.236 120.777 120.500 0.069 0.000 2.912 83 R HA 0.633 4.973 4.340 -0.000 0.000 0.262 83 R C -0.039 176.309 176.300 0.081 0.000 1.057 83 R CA -0.786 55.350 56.100 0.062 0.000 0.981 83 R CB 1.534 31.867 30.300 0.055 0.000 1.201 83 R HN 0.445 nan 8.270 nan 0.000 0.484 84 S N 0.728 116.467 115.700 0.065 0.000 2.374 84 S HA -0.237 4.233 4.470 -0.000 0.000 0.227 84 S C 1.899 176.557 174.600 0.096 0.000 1.037 84 S CA 2.013 60.258 58.200 0.075 0.000 1.024 84 S CB -0.448 62.781 63.200 0.048 0.000 0.861 84 S HN 0.727 nan 8.310 nan 0.000 0.456 85 A N 1.335 124.210 122.820 0.092 0.000 2.178 85 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 85 A C 1.388 179.066 177.584 0.156 0.000 1.157 85 A CA 1.230 53.331 52.037 0.107 0.000 0.689 85 A CB -0.346 18.709 19.000 0.092 0.000 0.787 85 A HN 0.336 nan 8.150 nan 0.000 0.465 86 D N -0.208 120.301 120.400 0.182 0.000 2.349 86 D HA 0.014 4.654 4.640 -0.000 0.000 0.224 86 D C 0.067 176.542 176.300 0.292 0.000 1.029 86 D CA 0.494 54.655 54.000 0.268 0.000 0.879 86 D CB -0.207 40.742 40.800 0.248 0.000 0.906 86 D HN 0.204 nan 8.370 nan 0.000 0.528 87 T N 1.496 116.175 114.554 0.207 0.000 2.784 87 T HA 0.442 4.792 4.350 -0.000 0.000 0.291 87 T C 0.259 175.063 174.700 0.173 0.000 0.942 87 T CA 0.058 62.278 62.100 0.201 0.000 1.161 87 T CB 0.711 69.679 68.868 0.167 0.000 0.885 87 T HN 0.161 nan 8.240 nan 0.000 0.534 88 A N 3.287 126.227 122.820 0.200 0.000 2.456 88 A HA 0.604 4.924 4.320 -0.000 0.000 0.294 88 A C -1.350 176.260 177.584 0.043 0.000 1.057 88 A CA -0.801 51.264 52.037 0.046 0.000 0.623 88 A CB 0.702 19.622 19.000 -0.132 0.000 1.338 88 A HN 0.529 nan 8.150 nan 0.000 0.464 89 V N 0.956 120.818 119.914 -0.086 0.000 2.394 89 V HA 0.484 4.603 4.120 -0.000 0.000 0.282 89 V C -1.252 174.684 176.094 -0.263 0.000 1.031 89 V CA -0.124 62.102 62.300 -0.125 0.000 0.881 89 V CB 0.647 32.352 31.823 -0.196 0.000 0.982 89 V HN 0.628 nan 8.190 nan 0.000 0.451 90 Y N 4.574 124.819 120.300 -0.092 0.000 2.331 90 Y HA 0.613 5.163 4.550 -0.000 0.000 0.338 90 Y C -0.263 175.685 175.900 0.079 0.000 0.976 90 Y CA -0.638 57.526 58.100 0.106 0.000 1.137 90 Y CB 1.078 39.643 38.460 0.176 0.000 1.172 90 Y HN 0.535 nan 8.280 nan 0.000 0.478 91 Y N 1.600 122.152 120.300 0.419 0.000 2.509 91 Y HA 0.605 5.155 4.550 -0.000 0.000 0.341 91 Y C 0.098 176.003 175.900 0.009 0.000 1.038 91 Y CA -1.313 56.961 58.100 0.290 0.000 1.089 91 Y CB 1.419 40.132 38.460 0.421 0.000 1.241 91 Y HN 0.667 nan 8.280 nan 0.000 0.468 92 c N 0.507 119.021 118.600 -0.144 0.000 2.435 92 c HA 1.020 5.590 4.570 -0.000 0.000 0.333 92 c C -0.240 173.589 174.090 -0.435 0.000 1.202 92 c CA -0.868 55.005 56.329 -0.760 0.000 1.830 92 c CB 0.373 42.160 42.510 -1.205 0.000 2.326 92 c HN 1.018 nan 8.230 nan 0.000 0.507 93 A N 2.699 125.206 122.820 -0.523 0.000 2.488 93 A HA 0.807 5.127 4.320 -0.000 0.000 0.298 93 A C -0.671 176.691 177.584 -0.369 0.000 1.044 93 A CA -0.562 51.168 52.037 -0.512 0.000 0.693 93 A CB 1.163 19.567 19.000 -0.994 0.000 1.272 93 A HN 1.032 nan 8.150 nan 0.000 0.402 94 R N 1.451 121.761 120.500 -0.316 0.000 2.410 94 R HA 0.548 4.887 4.340 -0.000 0.000 0.288 94 R C 0.309 176.467 176.300 -0.237 0.000 1.051 94 R CA -0.239 55.689 56.100 -0.287 0.000 1.021 94 R CB 0.974 31.018 30.300 -0.427 0.000 1.032 94 R HN 0.852 nan 8.270 nan 0.000 0.481 95 V N 1.210 121.024 119.914 -0.166 0.000 3.441 95 V HA 0.532 4.652 4.120 -0.000 0.000 0.300 95 V C 0.747 176.832 176.094 -0.016 0.000 1.091 95 V CA -0.239 62.006 62.300 -0.091 0.000 1.099 95 V CB 0.588 32.324 31.823 -0.144 0.000 1.138 95 V HN 0.847 nan 8.190 nan 0.000 0.471 96 G N 0.355 109.163 108.800 0.013 0.000 2.557 96 G HA2 0.621 4.581 3.960 -0.000 0.000 0.292 96 G HA3 0.621 4.581 3.960 -0.000 0.000 0.292 96 G C -2.428 172.592 174.900 0.199 0.000 1.237 96 G CA -1.198 43.932 45.100 0.051 0.000 0.978 96 G HN 0.841 nan 8.290 nan 0.000 0.498 97 P HA 0.296 nan 4.420 nan 0.000 0.277 97 P C -1.491 175.841 177.300 0.052 0.000 1.271 97 P CA -0.099 63.085 63.100 0.140 0.000 0.795 97 P CB 0.871 32.616 31.700 0.076 0.000 1.101 98 Y N -3.994 116.266 120.300 -0.067 0.000 2.615 98 Y HA 0.616 5.166 4.550 -0.000 0.000 0.341 98 Y C 0.364 176.222 175.900 -0.070 0.000 1.089 98 Y CA -0.954 57.097 58.100 -0.081 0.000 1.049 98 Y CB 0.482 38.869 38.460 -0.122 0.000 1.296 98 Y HN 0.152 nan 8.280 nan 0.000 0.470 99 S N 0.879 116.694 115.700 0.192 0.000 2.540 99 S HA 0.135 4.605 4.470 -0.000 0.000 0.222 99 S C 0.230 174.955 174.600 0.209 0.000 1.008 99 S CA -0.342 57.920 58.200 0.102 0.000 0.939 99 S CB 0.063 63.286 63.200 0.038 0.000 0.865 99 S HN 0.577 nan 8.310 nan 0.000 0.499 100 M N 2.913 122.423 119.600 -0.150 0.000 2.982 100 M HA 0.099 4.578 4.480 -0.000 0.000 0.293 100 M C 0.833 177.051 176.300 -0.137 0.000 1.611 100 M CA 0.103 55.215 55.300 -0.313 0.000 1.576 100 M CB -1.256 30.904 32.600 -0.734 0.000 1.555 100 M HN 0.030 nan 8.290 nan 0.000 0.485 101 D N 2.773 123.098 120.400 -0.126 0.000 2.084 101 D HA -0.055 4.584 4.640 -0.000 0.000 0.194 101 D C -0.100 176.181 176.300 -0.031 0.000 0.990 101 D CA 1.154 55.110 54.000 -0.074 0.000 0.826 101 D CB 0.641 41.366 40.800 -0.126 0.000 0.971 101 D HN 0.378 nan 8.370 nan 0.000 0.453 102 V N 0.192 120.048 119.914 -0.098 0.000 2.686 102 V HA 0.371 4.491 4.120 -0.000 0.000 0.306 102 V C -1.095 175.008 176.094 0.015 0.000 1.065 102 V CA -0.955 61.345 62.300 0.000 0.000 0.894 102 V CB 1.689 33.444 31.823 -0.115 0.000 1.004 102 V HN 0.075 nan 8.190 nan 0.000 0.424 103 W N 1.815 123.050 121.300 -0.107 0.000 2.578 103 W HA 0.769 5.429 4.660 -0.000 0.000 0.346 103 W C 0.748 177.260 176.519 -0.011 0.000 1.075 103 W CA -0.463 56.835 57.345 -0.078 0.000 1.233 103 W CB 1.379 30.769 29.460 -0.117 0.000 1.358 103 W HN 0.775 nan 8.180 nan 0.000 0.574 104 G N 1.001 109.975 108.800 0.290 0.000 2.562 104 G HA2 0.278 4.238 3.960 -0.000 0.000 0.275 104 G HA3 0.278 4.238 3.960 -0.000 0.000 0.275 104 G C 0.522 175.637 174.900 0.358 0.000 1.196 104 G CA -0.734 44.501 45.100 0.224 0.000 0.908 104 G HN 0.583 nan 8.290 nan 0.000 0.524 105 K N -0.250 120.300 120.400 0.249 0.000 2.487 105 K HA 0.316 4.636 4.320 -0.000 0.000 0.192 105 K C 0.879 177.625 176.600 0.244 0.000 1.027 105 K CA 0.486 56.933 56.287 0.266 0.000 1.054 105 K CB -0.159 32.429 32.500 0.146 0.000 0.824 105 K HN 1.325 nan 8.250 nan 0.000 0.510 106 G N 0.456 109.337 108.800 0.135 0.000 2.692 106 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.686 106 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.686 106 G C -0.930 173.911 174.900 -0.099 0.000 1.243 106 G CA -0.583 44.346 45.100 -0.285 0.000 0.782 106 G HN 0.122 nan 8.290 nan 0.000 0.625 107 T N 1.916 116.441 114.554 -0.048 0.000 2.812 107 T HA 0.660 5.010 4.350 -0.000 0.000 0.282 107 T C 0.396 175.142 174.700 0.078 0.000 0.990 107 T CA -0.108 62.022 62.100 0.051 0.000 0.960 107 T CB 1.604 70.545 68.868 0.121 0.000 0.948 107 T HN 0.764 nan 8.240 nan 0.000 0.438 108 T N 3.105 117.692 114.554 0.055 0.000 2.832 108 T HA 0.484 4.833 4.350 -0.000 0.000 0.296 108 T C -0.153 174.611 174.700 0.107 0.000 0.968 108 T CA -0.367 61.781 62.100 0.080 0.000 1.107 108 T CB 0.538 69.428 68.868 0.036 0.000 0.916 108 T HN 0.326 nan 8.240 nan 0.000 0.517 109 V N 5.336 125.356 119.914 0.177 0.000 2.483 109 V HA 0.453 4.572 4.120 -0.000 0.000 0.297 109 V C -0.547 175.643 176.094 0.158 0.000 1.027 109 V CA -0.939 61.443 62.300 0.136 0.000 0.855 109 V CB 1.673 33.552 31.823 0.093 0.000 0.995 109 V HN 0.710 nan 8.190 nan 0.000 0.424 110 I N 5.223 125.867 120.570 0.123 0.000 2.404 110 I HA 0.520 4.690 4.170 -0.000 0.000 0.293 110 I C -0.258 175.968 176.117 0.181 0.000 0.992 110 I CA -0.673 60.725 61.300 0.164 0.000 1.149 110 I CB 1.890 39.980 38.000 0.151 0.000 1.315 110 I HN 0.262 nan 8.210 nan 0.000 0.446 111 V N 5.100 125.127 119.914 0.188 0.000 2.407 111 V HA 0.654 4.774 4.120 -0.000 0.000 0.291 111 V C -0.039 176.150 176.094 0.159 0.000 1.018 111 V CA -0.279 62.115 62.300 0.156 0.000 0.842 111 V CB 1.662 33.556 31.823 0.119 0.000 0.996 111 V HN 0.882 nan 8.190 nan 0.000 0.426 112 S N 2.562 118.351 115.700 0.148 0.000 2.547 112 S HA 0.373 4.843 4.470 -0.000 0.000 0.270 112 S C 0.702 175.274 174.600 -0.046 0.000 1.150 112 S CA 0.168 58.398 58.200 0.051 0.000 0.850 112 S CB 2.144 65.391 63.200 0.078 0.000 1.118 112 S HN 0.969 nan 8.310 nan 0.000 0.461 113 S N 2.052 117.684 115.700 -0.113 0.000 2.593 113 S HA 0.427 4.897 4.470 -0.000 0.000 0.217 113 S C 0.934 175.401 174.600 -0.223 0.000 0.966 113 S CA 0.254 58.383 58.200 -0.119 0.000 0.914 113 S CB -0.363 62.784 63.200 -0.088 0.000 0.776 113 S HN 1.169 nan 8.310 nan 0.000 0.523 114 A N 1.526 124.078 122.820 -0.448 0.000 2.406 114 A HA 0.602 4.921 4.320 -0.000 0.000 0.243 114 A C 0.409 177.655 177.584 -0.563 0.000 1.082 114 A CA -0.279 51.352 52.037 -0.676 0.000 0.786 114 A CB 0.189 18.416 19.000 -1.288 0.000 1.029 114 A HN 0.405 nan 8.150 nan 0.000 0.495 115 S N -0.470 115.050 115.700 -0.299 0.000 2.578 115 S HA 0.517 4.987 4.470 -0.000 0.000 0.301 115 S C 0.028 174.765 174.600 0.229 0.000 1.091 115 S CA -0.539 57.660 58.200 -0.003 0.000 1.032 115 S CB 1.464 64.671 63.200 0.011 0.000 1.064 115 S HN 0.775 nan 8.310 nan 0.000 0.508 116 T N 3.082 117.839 114.554 0.338 0.000 2.905 116 T HA 0.162 4.512 4.350 -0.000 0.000 0.299 116 T C -0.022 174.851 174.700 0.289 0.000 1.024 116 T CA 0.511 62.841 62.100 0.384 0.000 1.151 116 T CB -0.145 68.868 68.868 0.242 0.000 0.987 116 T HN 0.478 nan 8.240 nan 0.000 0.535 117 K N 1.438 122.043 120.400 0.341 0.000 2.561 117 K HA 0.485 4.805 4.320 -0.000 0.000 0.254 117 K C -0.052 176.672 176.600 0.206 0.000 0.942 117 K CA -0.693 55.731 56.287 0.230 0.000 0.818 117 K CB 1.569 34.175 32.500 0.177 0.000 1.306 117 K HN 0.750 nan 8.250 nan 0.000 0.435 118 G N 3.703 112.593 108.800 0.150 0.000 2.527 118 G HA2 0.336 4.296 3.960 -0.000 0.000 0.248 118 G HA3 0.336 4.296 3.960 -0.000 0.000 0.248 118 G C -2.357 172.531 174.900 -0.020 0.000 1.231 118 G CA -0.867 44.281 45.100 0.079 0.000 0.838 118 G HN 0.421 nan 8.290 nan 0.000 0.570 119 P HA 0.272 nan 4.420 nan 0.000 0.276 119 P C -0.505 176.715 177.300 -0.133 0.000 1.252 119 P CA -0.432 62.614 63.100 -0.089 0.000 0.802 119 P CB 1.492 33.062 31.700 -0.218 0.000 1.035 120 S N -0.057 115.528 115.700 -0.191 0.000 2.451 120 S HA 0.386 4.856 4.470 -0.000 0.000 0.301 120 S C -0.231 173.992 174.600 -0.628 0.000 1.116 120 S CA -0.599 57.351 58.200 -0.417 0.000 1.093 120 S CB 0.783 63.699 63.200 -0.474 0.000 1.017 120 S HN 0.181 nan 8.310 nan 0.000 0.482 121 V N 4.720 124.275 119.914 -0.600 0.000 2.347 121 V HA 0.495 4.615 4.120 -0.000 0.000 0.280 121 V C -0.827 174.990 176.094 -0.461 0.000 1.021 121 V CA -0.469 61.568 62.300 -0.439 0.000 0.847 121 V CB 0.177 31.863 31.823 -0.229 0.000 0.990 121 V HN 0.777 nan 8.190 nan 0.000 0.444 122 F N 6.128 126.100 119.950 0.037 0.000 2.480 122 F HA 0.597 5.124 4.527 -0.000 0.000 0.329 122 F C -2.033 173.805 175.800 0.064 0.000 1.091 122 F CA -2.656 55.371 58.000 0.046 0.000 0.972 122 F CB 2.439 41.468 39.000 0.047 0.000 1.150 122 F HN 0.301 nan 8.300 nan 0.000 0.467 123 P HA 0.201 nan 4.420 nan 0.000 0.278 123 P C -0.994 176.415 177.300 0.182 0.000 1.238 123 P CA -0.215 63.007 63.100 0.203 0.000 0.794 123 P CB 1.617 33.416 31.700 0.166 0.000 0.955 124 L N 2.050 123.379 121.223 0.176 0.000 2.371 124 L HA 0.409 4.749 4.340 -0.000 0.000 0.262 124 L C 0.727 177.658 176.870 0.102 0.000 1.054 124 L CA -0.873 54.045 54.840 0.131 0.000 0.924 124 L CB 0.836 42.981 42.059 0.144 0.000 1.295 124 L HN 0.391 nan 8.230 nan 0.000 0.441 125 A N 5.261 128.130 122.820 0.081 0.000 2.488 125 A HA 0.494 4.814 4.320 -0.000 0.000 0.249 125 A C -1.961 175.643 177.584 0.033 0.000 1.083 125 A CA -0.707 51.367 52.037 0.062 0.000 0.768 125 A CB -0.329 18.705 19.000 0.057 0.000 1.017 125 A HN 0.408 nan 8.150 nan 0.000 0.496 126 P HA 0.341 nan 4.420 nan 0.000 0.277 126 P C -0.032 177.270 177.300 0.004 0.000 1.271 126 P CA -0.304 62.791 63.100 -0.008 0.000 0.795 126 P CB 1.697 33.374 31.700 -0.038 0.000 1.101 127 S N -1.449 114.249 115.700 -0.003 0.000 2.967 127 S HA 0.263 4.732 4.470 -0.000 0.000 0.236 127 S C -0.038 174.561 174.600 -0.001 0.000 0.804 127 S CA 0.549 58.751 58.200 0.003 0.000 1.223 127 S CB -0.853 62.350 63.200 0.005 0.000 1.268 127 S HN 0.888 nan 8.310 nan 0.000 0.573 138 A N 0.139 122.925 122.820 -0.057 0.000 2.282 138 A HA 1.047 5.367 4.320 -0.000 0.000 0.324 138 A C -0.011 177.510 177.584 -0.104 0.000 1.119 138 A CA -0.492 51.505 52.037 -0.068 0.000 0.880 138 A CB 0.951 19.910 19.000 -0.068 0.000 1.294 138 A HN 2.103 nan 8.150 nan 0.000 0.493 139 A N -0.327 122.432 122.820 -0.102 0.000 2.520 139 A HA 0.729 5.049 4.320 -0.000 0.000 0.298 139 A C -1.032 176.476 177.584 -0.126 0.000 1.051 139 A CA -0.328 51.634 52.037 -0.126 0.000 0.690 139 A CB 0.985 19.948 19.000 -0.061 0.000 1.281 139 A HN 2.116 nan 8.150 nan 0.000 0.402 140 L N -0.882 120.228 121.223 -0.188 0.000 2.502 140 L HA 1.108 5.448 4.340 -0.000 0.000 0.253 140 L C 0.049 176.855 176.870 -0.106 0.000 1.070 140 L CA 0.054 54.819 54.840 -0.125 0.000 0.871 140 L CB 1.305 43.264 42.059 -0.166 0.000 1.487 140 L HN 1.691 nan 8.230 nan 0.000 0.408 141 G N -1.530 107.335 108.800 0.109 0.000 2.427 141 G HA2 0.555 4.515 3.960 -0.000 0.000 0.306 141 G HA3 0.555 4.515 3.960 -0.000 0.000 0.306 141 G C -2.043 173.138 174.900 0.468 0.000 1.280 141 G CA -0.228 45.081 45.100 0.349 0.000 0.837 141 G HN 0.830 nan 8.290 nan 0.000 0.482 142 c N -0.519 118.347 118.600 0.443 0.000 2.609 142 c HA 0.702 5.272 4.570 -0.000 0.000 0.313 142 c C -0.603 173.609 174.090 0.205 0.000 1.175 142 c CA -0.564 55.915 56.329 0.249 0.000 1.434 142 c CB 0.869 43.428 42.510 0.081 0.000 2.005 142 c HN 0.789 nan 8.230 nan 0.000 0.471 143 L N 4.416 125.752 121.223 0.188 0.000 2.262 143 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 143 L C -0.513 176.425 176.870 0.113 0.000 1.035 143 L CA 0.192 55.149 54.840 0.195 0.000 0.820 143 L CB 0.991 43.213 42.059 0.273 0.000 1.204 143 L HN 0.523 nan 8.230 nan 0.000 0.424 144 V N 5.999 125.971 119.914 0.096 0.000 2.304 144 V HA 0.385 4.505 4.120 -0.000 0.000 0.262 144 V C 0.244 176.437 176.094 0.164 0.000 1.061 144 V CA -0.545 61.766 62.300 0.019 0.000 0.872 144 V CB 0.486 32.271 31.823 -0.064 0.000 1.077 144 V HN 0.731 nan 8.190 nan 0.000 0.480 145 K N 2.958 123.429 120.400 0.118 0.000 2.203 145 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 145 K C -0.578 176.138 176.600 0.193 0.000 0.944 145 K CA -0.593 55.817 56.287 0.204 0.000 0.829 145 K CB 1.053 33.704 32.500 0.253 0.000 1.125 145 K HN 0.643 nan 8.250 nan 0.000 0.430 146 D N 2.292 122.795 120.400 0.172 0.000 2.828 146 D HA -0.223 4.417 4.640 -0.000 0.000 0.241 146 D C -1.168 175.222 176.300 0.150 0.000 1.142 146 D CA 1.220 55.285 54.000 0.109 0.000 0.755 146 D CB -1.356 39.502 40.800 0.097 0.000 1.014 146 D HN 0.482 nan 8.370 nan 0.000 0.420 147 Y N -1.404 118.927 120.300 0.052 0.000 2.602 147 Y HA 0.820 5.369 4.550 -0.000 0.000 0.342 147 Y C -1.053 174.986 175.900 0.232 0.000 1.029 147 Y CA -1.880 56.204 58.100 -0.028 0.000 1.080 147 Y CB 1.597 39.832 38.460 -0.375 0.000 1.284 147 Y HN -0.021 nan 8.280 nan 0.000 0.485 148 F N 3.289 123.354 119.950 0.191 0.000 2.654 148 F HA 0.674 5.201 4.527 -0.000 0.000 0.314 148 F C -3.157 172.881 175.800 0.397 0.000 1.116 148 F CA -1.898 56.270 58.000 0.280 0.000 1.017 148 F CB 2.401 41.505 39.000 0.175 0.000 1.285 148 F HN 0.473 nan 8.300 nan 0.000 0.448 149 P HA 0.315 nan 4.420 nan 0.000 0.314 149 P C -1.112 176.078 177.300 -0.184 0.000 1.306 149 P CA -0.332 62.208 63.100 -0.934 0.000 0.782 149 P CB 1.540 32.539 31.700 -1.168 0.000 1.337 150 E N 0.152 120.100 120.200 -0.419 0.000 2.392 150 E HA 0.244 4.594 4.350 -0.000 0.000 0.256 150 E C -1.736 174.797 176.600 -0.112 0.000 1.145 150 E CA -1.182 55.089 56.400 -0.215 0.000 0.929 150 E CB -0.063 29.381 29.700 -0.425 0.000 0.998 150 E HN 0.447 nan 8.360 nan 0.000 0.442 151 P HA 0.344 nan 4.420 nan 0.000 0.293 151 P C -1.379 175.944 177.300 0.039 0.000 1.305 151 P CA -0.556 62.545 63.100 0.002 0.000 0.874 151 P CB 1.545 33.224 31.700 -0.035 0.000 1.288 152 V N -0.330 119.560 119.914 -0.040 0.000 2.789 152 V HA 0.621 4.741 4.120 -0.000 0.000 0.311 152 V C -0.715 175.317 176.094 -0.103 0.000 1.073 152 V CA -0.406 61.812 62.300 -0.136 0.000 0.921 152 V CB 2.031 33.565 31.823 -0.481 0.000 1.009 152 V HN 0.904 nan 8.190 nan 0.000 0.426 153 T N 3.339 117.835 114.554 -0.097 0.000 2.855 153 T HA 0.868 5.218 4.350 -0.000 0.000 0.281 153 T C -0.637 174.002 174.700 -0.100 0.000 1.007 153 T CA -0.570 61.485 62.100 -0.076 0.000 1.009 153 T CB 1.622 70.452 68.868 -0.064 0.000 0.983 153 T HN 0.689 nan 8.240 nan 0.000 0.455 163 S N -0.504 115.210 115.700 0.024 0.000 3.445 163 S HA -0.181 4.289 4.470 -0.000 0.000 0.319 163 S C 1.276 175.887 174.600 0.019 0.000 1.209 163 S CA 1.898 60.100 58.200 0.003 0.000 0.934 163 S CB -1.336 61.864 63.200 -0.001 0.000 0.999 163 S HN 1.141 nan 8.310 nan 0.000 0.582 164 G N -0.479 108.349 108.800 0.048 0.000 2.194 164 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.236 164 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.236 164 G C 0.871 175.807 174.900 0.060 0.000 0.987 164 G CA 0.904 46.035 45.100 0.052 0.000 0.635 164 G HN 1.660 nan 8.290 nan 0.000 0.520 165 A N -0.754 122.104 122.820 0.064 0.000 2.015 165 A HA 0.518 4.838 4.320 -0.000 0.000 0.219 165 A C 1.274 178.902 177.584 0.073 0.000 1.163 165 A CA 1.715 53.785 52.037 0.054 0.000 0.646 165 A CB 0.005 19.030 19.000 0.042 0.000 0.806 165 A HN 1.349 nan 8.150 nan 0.000 0.448 166 L N 1.036 122.332 121.223 0.122 0.000 2.262 166 L HA 0.462 4.802 4.340 -0.000 0.000 0.288 166 L C 0.883 177.818 176.870 0.108 0.000 1.035 166 L CA 0.919 55.835 54.840 0.128 0.000 0.820 166 L CB 1.233 43.419 42.059 0.212 0.000 1.204 166 L HN 0.266 nan 8.230 nan 0.000 0.424 167 T N -0.839 113.740 114.554 0.042 0.000 2.954 167 T HA 0.164 4.514 4.350 -0.000 0.000 0.252 167 T C 0.810 175.479 174.700 -0.052 0.000 0.983 167 T CA 0.397 62.504 62.100 0.011 0.000 0.941 167 T CB -0.110 68.765 68.868 0.011 0.000 1.141 167 T HN 0.499 nan 8.240 nan 0.000 0.500 168 S N 1.096 116.763 115.700 -0.054 0.000 2.533 168 S HA 0.505 4.975 4.470 -0.000 0.000 0.282 168 S C 1.028 175.535 174.600 -0.154 0.000 1.304 168 S CA 0.674 58.821 58.200 -0.088 0.000 1.063 168 S CB -0.730 62.437 63.200 -0.055 0.000 0.881 168 S HN 1.454 nan 8.310 nan 0.000 0.493 172 H N 1.280 120.262 119.070 -0.147 0.000 2.924 172 H HA 0.588 5.144 4.556 -0.000 0.000 0.333 172 H C -0.677 174.450 175.328 -0.335 0.000 0.979 172 H CA -0.420 55.447 56.048 -0.301 0.000 1.326 172 H CB 2.015 31.508 29.762 -0.449 0.000 1.600 172 H HN 0.588 nan 8.280 nan 0.000 0.520 173 T N 4.565 119.034 114.554 -0.142 0.000 2.756 173 T HA 0.252 4.602 4.350 -0.000 0.000 0.290 173 T C -0.226 174.378 174.700 -0.160 0.000 0.985 173 T CA -0.566 61.505 62.100 -0.048 0.000 0.955 173 T CB 0.073 68.976 68.868 0.057 0.000 0.930 173 T HN 0.203 nan 8.240 nan 0.000 0.451 174 F N 3.519 123.541 119.950 0.121 0.000 2.380 174 F HA 0.399 4.926 4.527 -0.000 0.000 0.325 174 F C -1.652 174.203 175.800 0.091 0.000 1.136 174 F CA -2.311 55.743 58.000 0.090 0.000 1.171 174 F CB -0.044 39.005 39.000 0.081 0.000 1.230 174 F HN 0.326 nan 8.300 nan 0.000 0.554 175 P HA 0.188 nan 4.420 nan 0.000 0.271 175 P C -0.964 176.465 177.300 0.215 0.000 1.216 175 P CA -0.225 62.989 63.100 0.190 0.000 0.776 175 P CB 0.568 32.361 31.700 0.156 0.000 0.881 176 A N 2.831 125.773 122.820 0.203 0.000 2.386 176 A HA 0.444 4.764 4.320 -0.000 0.000 0.248 176 A C 0.158 177.884 177.584 0.236 0.000 1.082 176 A CA -0.215 51.971 52.037 0.248 0.000 0.789 176 A CB -0.054 19.112 19.000 0.277 0.000 1.025 176 A HN 0.470 nan 8.150 nan 0.000 0.490 177 V N 0.493 120.529 119.914 0.204 0.000 2.581 177 V HA 0.722 4.842 4.120 -0.000 0.000 0.303 177 V C -0.405 175.738 176.094 0.080 0.000 1.041 177 V CA -1.037 61.341 62.300 0.131 0.000 0.907 177 V CB 1.302 33.167 31.823 0.070 0.000 0.994 177 V HN 0.863 nan 8.190 nan 0.000 0.442 178 L N 4.098 125.310 121.223 -0.020 0.000 2.276 178 L HA 0.534 4.874 4.340 -0.000 0.000 0.286 178 L C 0.270 177.039 176.870 -0.168 0.000 1.061 178 L CA 0.423 55.106 54.840 -0.261 0.000 0.807 178 L CB 1.031 42.902 42.059 -0.314 0.000 1.177 178 L HN 0.922 nan 8.230 nan 0.000 0.429 179 Q N 2.193 121.881 119.800 -0.187 0.000 2.249 179 Q HA 0.447 4.787 4.340 -0.000 0.000 0.226 179 Q C 0.318 176.249 176.000 -0.116 0.000 0.983 179 Q CA -0.768 54.969 55.803 -0.111 0.000 0.930 179 Q CB 0.951 29.641 28.738 -0.080 0.000 1.193 179 Q HN 0.769 nan 8.270 nan 0.000 0.508 183 G N 1.564 110.263 108.800 -0.168 0.000 2.175 183 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.244 183 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.244 183 G C -0.139 174.597 174.900 -0.274 0.000 0.982 183 G CA 0.289 45.249 45.100 -0.232 0.000 0.641 183 G HN 0.717 nan 8.290 nan 0.000 0.527 184 L N -0.006 121.087 121.223 -0.217 0.000 2.334 184 L HA 0.681 5.021 4.340 -0.000 0.000 0.275 184 L C 0.610 177.298 176.870 -0.304 0.000 1.036 184 L CA -1.445 53.297 54.840 -0.162 0.000 0.807 184 L CB 0.894 42.919 42.059 -0.058 0.000 1.231 184 L HN 0.082 nan 8.230 nan 0.000 0.438 185 Y N 0.323 120.428 120.300 -0.325 0.000 2.326 185 Y HA 0.445 4.994 4.550 -0.000 0.000 0.324 185 Y C 0.575 176.244 175.900 -0.385 0.000 1.291 185 Y CA -0.069 57.747 58.100 -0.473 0.000 1.348 185 Y CB 1.662 39.600 38.460 -0.870 0.000 1.294 185 Y HN 0.466 nan 8.280 nan 0.000 0.525 186 S N 1.675 117.418 115.700 0.071 0.000 2.543 186 S HA 0.751 5.221 4.470 -0.000 0.000 0.271 186 S C -1.991 172.778 174.600 0.281 0.000 1.148 186 S CA -0.655 57.675 58.200 0.216 0.000 0.914 186 S CB 0.563 63.844 63.200 0.135 0.000 1.096 186 S HN 0.598 nan 8.310 nan 0.000 0.471 187 L N 1.341 122.760 121.223 0.327 0.000 2.469 187 L HA 0.942 5.282 4.340 -0.000 0.000 0.256 187 L C -0.888 176.128 176.870 0.242 0.000 1.006 187 L CA -0.402 54.605 54.840 0.278 0.000 0.832 187 L CB 1.527 43.768 42.059 0.303 0.000 1.421 187 L HN 0.431 nan 8.230 nan 0.000 0.410 188 S N 0.408 116.275 115.700 0.278 0.000 2.536 188 S HA 0.837 5.307 4.470 -0.000 0.000 0.298 188 S C -0.926 173.931 174.600 0.427 0.000 1.083 188 S CA -0.608 57.774 58.200 0.302 0.000 0.995 188 S CB 1.667 65.006 63.200 0.232 0.000 1.058 188 S HN 0.861 nan 8.310 nan 0.000 0.488 189 S N 1.760 117.693 115.700 0.388 0.000 2.594 189 S HA 0.730 5.200 4.470 -0.000 0.000 0.296 189 S C -0.641 174.244 174.600 0.475 0.000 1.124 189 S CA -0.598 57.856 58.200 0.424 0.000 1.011 189 S CB 0.416 63.861 63.200 0.408 0.000 1.016 189 S HN 0.719 nan 8.310 nan 0.000 0.485 190 V N 2.318 122.428 119.914 0.327 0.000 3.113 190 V HA 1.020 5.140 4.120 -0.000 0.000 0.316 190 V C -0.639 175.330 176.094 -0.207 0.000 1.125 190 V CA -0.743 61.627 62.300 0.116 0.000 1.026 190 V CB 1.588 33.540 31.823 0.215 0.000 1.080 190 V HN 0.780 nan 8.190 nan 0.000 0.444 191 V N 1.421 121.095 119.914 -0.401 0.000 2.852 191 V HA 0.649 4.769 4.120 -0.000 0.000 0.300 191 V C -0.193 175.664 176.094 -0.395 0.000 1.205 191 V CA 0.493 62.474 62.300 -0.531 0.000 0.940 191 V CB 2.441 33.672 31.823 -0.986 0.000 1.047 191 V HN 1.471 nan 8.190 nan 0.000 0.429 192 T N 3.904 118.291 114.554 -0.278 0.000 2.817 192 T HA 0.812 5.162 4.350 -0.000 0.000 0.293 192 T C -0.474 174.084 174.700 -0.237 0.000 0.964 192 T CA -0.525 61.453 62.100 -0.204 0.000 1.085 192 T CB 1.452 70.251 68.868 -0.115 0.000 0.921 192 T HN 0.718 nan 8.240 nan 0.000 0.502 193 V N 3.734 123.507 119.914 -0.235 0.000 3.078 193 V HA 0.500 4.620 4.120 -0.000 0.000 0.311 193 V C -2.502 173.530 176.094 -0.104 0.000 1.138 193 V CA -2.628 59.545 62.300 -0.212 0.000 1.007 193 V CB 2.446 33.993 31.823 -0.460 0.000 1.045 193 V HN 0.718 nan 8.190 nan 0.000 0.432 194 P HA 0.089 nan 4.420 nan 0.000 0.267 194 P C 0.726 178.028 177.300 0.003 0.000 1.205 194 P CA 0.481 63.579 63.100 -0.003 0.000 0.765 194 P CB 0.801 32.517 31.700 0.028 0.000 0.828 195 S N 2.407 118.104 115.700 -0.005 0.000 2.383 195 S HA -0.146 4.323 4.470 -0.000 0.000 0.229 195 S C 1.655 176.268 174.600 0.022 0.000 1.030 195 S CA 1.911 60.111 58.200 0.001 0.000 1.002 195 S CB -0.553 62.645 63.200 -0.003 0.000 0.829 195 S HN 0.402 nan 8.310 nan 0.000 0.467 196 S N 1.020 116.735 115.700 0.025 0.000 2.515 196 S HA -0.015 4.454 4.470 -0.000 0.000 0.231 196 S C 1.871 176.500 174.600 0.048 0.000 0.987 196 S CA 0.891 59.110 58.200 0.031 0.000 0.936 196 S CB -0.187 63.027 63.200 0.023 0.000 0.766 196 S HN 0.817 nan 8.310 nan 0.000 0.528 197 S N 0.841 116.587 115.700 0.076 0.000 2.524 197 S HA 0.233 4.703 4.470 -0.000 0.000 0.216 197 S C 0.502 175.198 174.600 0.161 0.000 0.987 197 S CA -0.292 57.978 58.200 0.117 0.000 0.909 197 S CB -0.482 62.828 63.200 0.184 0.000 0.781 197 S HN 0.348 nan 8.310 nan 0.000 0.521 198 L N 2.326 123.631 121.223 0.136 0.000 2.534 198 L HA 0.401 4.740 4.340 -0.000 0.000 0.271 198 L C 1.599 178.528 176.870 0.098 0.000 1.178 198 L CA 0.732 55.655 54.840 0.139 0.000 0.907 198 L CB -0.060 42.045 42.059 0.077 0.000 1.164 198 L HN 0.549 nan 8.230 nan 0.000 0.482 199 G N 1.777 110.639 108.800 0.103 0.000 2.213 199 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.236 199 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.236 199 G C 0.300 175.223 174.900 0.039 0.000 0.991 199 G CA 0.239 45.377 45.100 0.063 0.000 0.629 199 G HN 0.758 nan 8.290 nan 0.000 0.517 206 Y N 2.468 122.843 120.300 0.126 0.000 2.326 206 Y HA 0.717 5.266 4.550 -0.000 0.000 0.331 206 Y C 0.069 176.137 175.900 0.280 0.000 0.962 206 Y CA -0.982 57.257 58.100 0.230 0.000 1.167 206 Y CB 1.242 39.829 38.460 0.212 0.000 1.148 206 Y HN 0.467 nan 8.280 nan 0.000 0.463 207 I N 4.063 124.858 120.570 0.374 0.000 2.466 207 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 207 I C -0.613 175.412 176.117 -0.155 0.000 1.026 207 I CA -0.927 60.446 61.300 0.121 0.000 1.078 207 I CB 1.356 39.378 38.000 0.035 0.000 1.249 207 I HN 0.645 nan 8.210 nan 0.000 0.429 208 c N 2.876 121.145 118.600 -0.552 0.000 2.307 208 c HA 0.558 5.128 4.570 -0.000 0.000 0.340 208 c C -0.107 173.661 174.090 -0.538 0.000 1.275 208 c CA -0.863 54.795 56.329 -1.118 0.000 1.811 208 c CB -0.690 40.959 42.510 -1.435 0.000 2.372 208 c HN 0.773 nan 8.230 nan 0.000 0.531 209 N N 2.226 120.651 118.700 -0.457 0.000 2.457 209 N HA 0.532 5.272 4.740 -0.000 0.000 0.250 209 N C -0.818 174.546 175.510 -0.244 0.000 0.982 209 N CA -0.399 52.495 53.050 -0.261 0.000 0.941 209 N CB 1.516 39.896 38.487 -0.178 0.000 1.120 209 N HN 0.653 nan 8.380 nan 0.000 0.505 210 V N 2.173 121.963 119.914 -0.205 0.000 2.435 210 V HA 0.386 4.506 4.120 -0.000 0.000 0.290 210 V C -0.131 175.885 176.094 -0.131 0.000 1.030 210 V CA -0.827 61.365 62.300 -0.180 0.000 0.881 210 V CB 1.324 33.031 31.823 -0.193 0.000 0.983 210 V HN 0.744 nan 8.190 nan 0.000 0.445 211 N N 1.979 120.611 118.700 -0.114 0.000 2.410 211 N HA 0.344 5.083 4.740 -0.000 0.000 0.287 211 N C -1.143 174.338 175.510 -0.049 0.000 1.044 211 N CA -0.572 52.432 53.050 -0.076 0.000 0.881 211 N CB 1.047 39.489 38.487 -0.074 0.000 1.405 211 N HN 0.914 nan 8.380 nan 0.000 0.490 212 H N 4.255 123.239 119.070 -0.143 0.000 2.645 212 H HA 0.199 4.755 4.556 -0.000 0.000 0.257 212 H C 0.223 175.501 175.328 -0.084 0.000 1.269 212 H CA -0.352 55.609 56.048 -0.145 0.000 1.409 212 H CB 0.769 30.432 29.762 -0.165 0.000 1.434 212 H HN 0.634 nan 8.280 nan 0.000 0.505 213 K N 2.600 122.844 120.400 -0.260 0.000 2.103 213 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 213 K C -0.992 175.433 176.600 -0.291 0.000 1.048 213 K CA 1.363 57.517 56.287 -0.222 0.000 0.930 213 K CB -0.579 31.828 32.500 -0.155 0.000 0.716 213 K HN 0.455 nan 8.250 nan 0.000 0.444 214 P HA -0.176 nan 4.420 nan 0.000 0.216 214 P C 1.076 178.250 177.300 -0.211 0.000 1.150 214 P CA 1.629 64.511 63.100 -0.364 0.000 0.843 214 P CB 0.070 31.491 31.700 -0.465 0.000 0.787 215 S N -3.141 112.429 115.700 -0.216 0.000 2.568 215 S HA 0.137 4.607 4.470 -0.000 0.000 0.232 215 S C 0.479 175.096 174.600 0.028 0.000 0.975 215 S CA -0.441 57.787 58.200 0.046 0.000 0.949 215 S CB -1.021 62.346 63.200 0.277 0.000 0.829 215 S HN -0.016 nan 8.310 nan 0.000 0.479 216 N N 1.594 120.271 118.700 -0.039 0.000 2.714 216 N HA -0.117 4.623 4.740 -0.000 0.000 0.252 216 N C -1.135 174.377 175.510 0.004 0.000 1.014 216 N CA 1.291 54.326 53.050 -0.025 0.000 0.735 216 N CB -1.667 36.810 38.487 -0.016 0.000 0.924 216 N HN 0.539 nan 8.380 nan 0.000 0.540 217 T N 1.201 115.771 114.554 0.027 0.000 2.788 217 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 217 T C 0.341 175.039 174.700 -0.004 0.000 1.009 217 T CA -0.495 61.623 62.100 0.029 0.000 0.949 217 T CB 1.744 70.656 68.868 0.073 0.000 0.946 217 T HN 0.001 nan 8.240 nan 0.000 0.453 218 K N 2.565 122.949 120.400 -0.027 0.000 2.345 218 K HA 0.747 5.067 4.320 -0.000 0.000 0.255 218 K C -1.245 175.320 176.600 -0.058 0.000 0.934 218 K CA -0.827 55.431 56.287 -0.048 0.000 0.801 218 K CB 2.437 34.910 32.500 -0.046 0.000 1.137 218 K HN 0.284 nan 8.250 nan 0.000 0.424 219 V N 2.233 122.098 119.914 -0.082 0.000 2.760 219 V HA 0.265 4.385 4.120 -0.000 0.000 0.309 219 V C -1.277 174.753 176.094 -0.106 0.000 1.077 219 V CA -0.977 61.270 62.300 -0.088 0.000 0.910 219 V CB 2.261 34.022 31.823 -0.104 0.000 1.008 219 V HN 0.698 nan 8.190 nan 0.000 0.424 220 D N 3.345 123.692 120.400 -0.088 0.000 2.453 220 D HA 0.412 5.052 4.640 -0.000 0.000 0.238 220 D C -0.476 175.778 176.300 -0.076 0.000 1.088 220 D CA -0.271 53.672 54.000 -0.095 0.000 0.854 220 D CB 2.072 42.832 40.800 -0.068 0.000 1.076 220 D HN 0.449 nan 8.370 nan 0.000 0.533 221 K N 1.989 122.331 120.400 -0.097 0.000 2.323 221 K HA 0.316 4.636 4.320 -0.000 0.000 0.259 221 K C -0.106 176.494 176.600 -0.000 0.000 0.947 221 K CA -0.752 55.507 56.287 -0.045 0.000 0.819 221 K CB 2.027 34.499 32.500 -0.046 0.000 1.109 221 K HN 0.141 nan 8.250 nan 0.000 0.429 226 E N 4.230 124.521 120.200 0.152 0.000 2.408 226 E HA 0.772 5.122 4.350 -0.000 0.000 0.275 226 E C -3.130 173.526 176.600 0.093 0.000 0.935 226 E CA -2.245 54.233 56.400 0.130 0.000 0.775 226 E CB 2.564 32.331 29.700 0.112 0.000 1.277 226 E HN 0.368 nan 8.360 nan 0.000 0.455 227 P HA -0.052 nan 4.420 nan 0.000 0.269 227 P C -0.442 176.888 177.300 0.050 0.000 1.211 227 P CA -0.212 62.921 63.100 0.055 0.000 0.781 227 P CB 0.419 32.147 31.700 0.047 0.000 0.877 228 K N 0.000 120.424 120.400 0.040 0.000 2.780 228 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 228 K CA 0.000 56.308 56.287 0.035 0.000 0.838 228 K CB 0.000 32.516 32.500 0.026 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543