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 1p0z_1_H DATA FIRST_RESID 5 DATA SEQUENCE EERLHYQVGQ RALIQAMQIS AMPELVEAVQ KRDLARIKAL IDPMRSFSDA DATA SEQUENCE TYITVGDASG QRLYHVNPDE IGKSMEGGDS DEALINAKSY VSVRKGSLGS DATA SEQUENCE SLRGKSPIQD ATGKVIGIVS VGYTIEQLEH H 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.566 176.600 -0.056 0.000 1.382 5 E CA 0.000 56.364 56.400 -0.059 0.000 0.976 5 E CB 0.000 29.672 29.700 -0.047 0.000 0.812 6 E N 0.774 120.946 120.200 -0.046 0.000 2.200 6 E HA 0.583 4.933 4.350 0.000 0.000 0.283 6 E C -0.274 176.302 176.600 -0.040 0.000 1.015 6 E CA -0.307 56.070 56.400 -0.039 0.000 0.819 6 E CB 1.369 31.054 29.700 -0.026 0.000 1.081 6 E HN 0.395 nan 8.360 nan 0.000 0.397 7 R N 1.697 122.170 120.500 -0.045 0.000 2.803 7 R HA 0.541 4.881 4.340 0.000 0.000 0.276 7 R C -0.682 175.583 176.300 -0.060 0.000 0.978 7 R CA -1.118 54.966 56.100 -0.026 0.000 0.939 7 R CB 1.482 31.769 30.300 -0.021 0.000 1.179 7 R HN 0.176 nan 8.270 nan 0.000 0.472 8 L N 3.099 124.307 121.223 -0.024 0.000 2.433 8 L HA 0.304 4.644 4.340 0.000 0.000 0.256 8 L C -0.861 175.990 176.870 -0.031 0.000 1.063 8 L CA -0.154 54.630 54.840 -0.092 0.000 0.922 8 L CB 0.036 42.108 42.059 0.022 0.000 1.238 8 L HN 0.645 nan 8.230 nan 0.000 0.466 9 H N 2.935 122.053 119.070 0.081 0.000 2.506 9 H HA -0.295 4.261 4.556 0.000 0.000 0.323 9 H C 0.831 176.180 175.328 0.035 0.000 1.076 9 H CA 1.300 57.383 56.048 0.058 0.000 1.108 9 H CB -1.374 28.403 29.762 0.025 0.000 1.569 9 H HN 0.786 nan 8.280 nan 0.000 0.399 10 Y N 1.360 121.666 120.300 0.009 0.000 2.081 10 Y HA -0.305 4.245 4.550 -0.000 0.000 0.280 10 Y C 2.319 178.206 175.900 -0.022 0.000 1.163 10 Y CA 2.600 60.696 58.100 -0.008 0.000 1.135 10 Y CB 0.045 38.491 38.460 -0.023 0.000 0.970 10 Y HN 0.464 nan 8.280 nan 0.000 0.498 11 Q N -0.941 118.809 119.800 -0.084 0.000 2.124 11 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 11 Q C 2.346 178.183 176.000 -0.272 0.000 0.977 11 Q CA 1.800 57.478 55.803 -0.208 0.000 0.850 11 Q CB -0.281 28.419 28.738 -0.064 0.000 0.901 11 Q HN 0.427 nan 8.270 nan 0.000 0.429 12 V N 0.350 120.126 119.914 -0.230 0.000 2.358 12 V HA -0.188 3.932 4.120 0.000 0.000 0.246 12 V C 2.257 178.106 176.094 -0.408 0.000 1.047 12 V CA 1.990 64.040 62.300 -0.417 0.000 1.035 12 V CB -1.085 30.514 31.823 -0.373 0.000 0.658 12 V HN 0.506 nan 8.190 nan 0.000 0.452 13 G N -1.007 107.639 108.800 -0.256 0.000 2.418 13 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 13 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 13 G C 1.493 176.251 174.900 -0.237 0.000 1.158 13 G CA 0.525 45.509 45.100 -0.193 0.000 0.771 13 G HN 0.448 nan 8.290 nan 0.000 0.545 14 Q N 0.148 119.731 119.800 -0.361 0.000 2.079 14 Q HA 0.018 4.358 4.340 0.000 0.000 0.200 14 Q C 2.778 178.656 176.000 -0.202 0.000 0.974 14 Q CA 0.654 56.270 55.803 -0.312 0.000 0.840 14 Q CB -0.335 28.135 28.738 -0.446 0.000 0.898 14 Q HN 0.338 nan 8.270 nan 0.000 0.430 15 R N 0.299 120.665 120.500 -0.223 0.000 2.081 15 R HA -0.031 4.309 4.340 0.000 0.000 0.235 15 R C 2.122 178.380 176.300 -0.070 0.000 1.131 15 R CA 1.206 57.215 56.100 -0.152 0.000 0.960 15 R CB -0.578 29.596 30.300 -0.210 0.000 0.856 15 R HN 0.247 nan 8.270 nan 0.000 0.436 16 A N 1.176 123.952 122.820 -0.074 0.000 1.902 16 A HA -0.162 4.158 4.320 0.000 0.000 0.217 16 A C 2.165 179.736 177.584 -0.022 0.000 1.181 16 A CA 1.137 53.211 52.037 0.062 0.000 0.623 16 A CB -0.523 18.526 19.000 0.081 0.000 0.818 16 A HN 0.229 nan 8.150 nan 0.000 0.443 17 L N -0.150 121.034 121.223 -0.066 0.000 2.056 17 L HA -0.112 4.228 4.340 0.000 0.000 0.207 17 L C 2.084 178.920 176.870 -0.057 0.000 1.078 17 L CA 1.616 56.412 54.840 -0.073 0.000 0.749 17 L CB -0.444 41.570 42.059 -0.075 0.000 0.901 17 L HN 0.321 nan 8.230 nan 0.000 0.433 18 I N -0.401 120.137 120.570 -0.053 0.000 2.226 18 I HA -0.298 3.873 4.170 0.000 0.000 0.245 18 I C 2.555 178.657 176.117 -0.025 0.000 1.100 18 I CA 1.384 62.663 61.300 -0.036 0.000 1.374 18 I CB -1.440 36.538 38.000 -0.036 0.000 1.057 18 I HN 0.473 nan 8.210 nan 0.000 0.413 19 Q N 0.327 120.116 119.800 -0.019 0.000 2.119 19 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 19 Q C 2.421 178.405 176.000 -0.027 0.000 0.972 19 Q CA 1.737 57.533 55.803 -0.011 0.000 0.847 19 Q CB -0.195 28.544 28.738 0.001 0.000 0.903 19 Q HN 0.548 nan 8.270 nan 0.000 0.433 20 A N 0.684 123.479 122.820 -0.041 0.000 1.898 20 A HA -0.174 4.146 4.320 0.000 0.000 0.216 20 A C 2.044 179.600 177.584 -0.047 0.000 1.181 20 A CA 1.264 53.269 52.037 -0.054 0.000 0.620 20 A CB -0.440 18.512 19.000 -0.080 0.000 0.819 20 A HN 0.278 nan 8.150 nan 0.000 0.442 21 M N -0.890 118.684 119.600 -0.043 0.000 2.117 21 M HA -0.230 4.250 4.480 0.000 0.000 0.262 21 M C 2.444 178.731 176.300 -0.022 0.000 1.065 21 M CA 1.751 57.032 55.300 -0.031 0.000 1.114 21 M CB -0.444 32.141 32.600 -0.025 0.000 1.361 21 M HN 0.488 nan 8.290 nan 0.000 0.408 22 Q N 0.187 119.976 119.800 -0.018 0.000 2.084 22 Q HA -0.118 4.222 4.340 0.000 0.000 0.202 22 Q C 1.996 177.986 176.000 -0.017 0.000 0.978 22 Q CA 1.282 57.078 55.803 -0.012 0.000 0.844 22 Q CB -0.160 28.576 28.738 -0.002 0.000 0.898 22 Q HN 0.560 nan 8.270 nan 0.000 0.426 23 I N 0.722 121.278 120.570 -0.024 0.000 2.286 23 I HA -0.234 3.936 4.170 0.000 0.000 0.245 23 I C 2.526 178.622 176.117 -0.035 0.000 1.104 23 I CA 1.227 62.506 61.300 -0.035 0.000 1.397 23 I CB -0.334 37.637 38.000 -0.049 0.000 1.072 23 I HN 0.207 nan 8.210 nan 0.000 0.417 24 S N 1.214 116.895 115.700 -0.031 0.000 2.447 24 S HA -0.050 4.420 4.470 0.000 0.000 0.233 24 S C 1.918 176.507 174.600 -0.018 0.000 1.006 24 S CA 0.795 58.980 58.200 -0.025 0.000 0.957 24 S CB -0.331 62.855 63.200 -0.024 0.000 0.773 24 S HN 0.388 nan 8.310 nan 0.000 0.507 25 A N 0.698 123.508 122.820 -0.017 0.000 2.275 25 A HA 0.495 4.815 4.320 0.000 0.000 0.212 25 A C 0.886 178.463 177.584 -0.013 0.000 1.201 25 A CA -0.346 51.684 52.037 -0.012 0.000 0.843 25 A CB -0.544 18.451 19.000 -0.009 0.000 0.873 25 A HN 0.577 nan 8.150 nan 0.000 0.492 26 M N 0.744 120.333 119.600 -0.018 0.000 2.307 26 M HA 0.104 4.584 4.480 0.000 0.000 0.346 26 M C -1.662 174.627 176.300 -0.018 0.000 1.552 26 M CA -1.330 53.958 55.300 -0.020 0.000 1.116 26 M CB 0.735 33.318 32.600 -0.028 0.000 1.889 26 M HN -0.031 nan 8.290 nan 0.000 0.460 27 P HA -0.195 nan 4.420 nan 0.000 0.216 27 P C 0.544 177.836 177.300 -0.013 0.000 1.150 27 P CA 1.355 64.448 63.100 -0.012 0.000 0.843 27 P CB 0.213 31.906 31.700 -0.011 0.000 0.787 28 E N -0.962 119.228 120.200 -0.017 0.000 2.110 28 E HA -0.146 4.204 4.350 0.000 0.000 0.193 28 E C 1.820 178.408 176.600 -0.020 0.000 0.988 28 E CA 0.721 57.110 56.400 -0.018 0.000 0.804 28 E CB -1.162 28.524 29.700 -0.023 0.000 0.745 28 E HN 0.157 nan 8.360 nan 0.000 0.458 29 L N -0.027 121.181 121.223 -0.025 0.000 2.109 29 L HA -0.071 4.269 4.340 0.000 0.000 0.207 29 L C 1.983 178.843 176.870 -0.015 0.000 1.086 29 L CA 1.139 55.962 54.840 -0.027 0.000 0.760 29 L CB -0.257 41.779 42.059 -0.038 0.000 0.910 29 L HN -0.000 nan 8.230 nan 0.000 0.437 30 V N 0.030 119.937 119.914 -0.012 0.000 2.287 30 V HA -0.332 3.788 4.120 0.000 0.000 0.248 30 V C 2.602 178.695 176.094 -0.002 0.000 1.053 30 V CA 2.165 64.462 62.300 -0.005 0.000 1.027 30 V CB -0.638 31.182 31.823 -0.004 0.000 0.646 30 V HN 0.623 nan 8.190 nan 0.000 0.447 31 E N 0.128 120.325 120.200 -0.004 0.000 2.051 31 E HA -0.216 4.134 4.350 0.000 0.000 0.192 31 E C 2.243 178.843 176.600 0.000 0.000 0.991 31 E CA 1.337 57.736 56.400 -0.002 0.000 0.799 31 E CB -0.268 29.430 29.700 -0.004 0.000 0.748 31 E HN 0.547 nan 8.360 nan 0.000 0.449 32 A N 0.519 123.338 122.820 -0.002 0.000 1.940 32 A HA -0.146 4.174 4.320 0.000 0.000 0.219 32 A C 2.367 179.956 177.584 0.008 0.000 1.176 32 A CA 1.485 53.523 52.037 0.002 0.000 0.631 32 A CB -0.565 18.434 19.000 -0.003 0.000 0.814 32 A HN 0.248 nan 8.150 nan 0.000 0.446 33 V N -0.318 119.600 119.914 0.007 0.000 2.379 33 V HA -0.272 3.848 4.120 0.000 0.000 0.245 33 V C 2.579 178.680 176.094 0.013 0.000 1.044 33 V CA 2.088 64.396 62.300 0.013 0.000 1.036 33 V CB -0.812 31.018 31.823 0.012 0.000 0.664 33 V HN 0.640 nan 8.190 nan 0.000 0.453 34 Q N -0.097 119.709 119.800 0.009 0.000 2.124 34 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 34 Q C 2.114 178.120 176.000 0.010 0.000 0.977 34 Q CA 1.409 57.218 55.803 0.009 0.000 0.850 34 Q CB -0.155 28.587 28.738 0.007 0.000 0.901 34 Q HN 0.586 nan 8.270 nan 0.000 0.429 35 K N 0.118 120.523 120.400 0.009 0.000 2.418 35 K HA 0.078 4.398 4.320 0.000 0.000 0.195 35 K C -0.076 176.531 176.600 0.012 0.000 1.035 35 K CA 0.001 56.294 56.287 0.009 0.000 1.003 35 K CB 0.291 32.795 32.500 0.008 0.000 0.793 35 K HN 0.079 nan 8.250 nan 0.000 0.494 36 R N 1.642 122.151 120.500 0.016 0.000 3.416 36 R HA -0.151 4.189 4.340 0.000 0.000 0.263 36 R C -0.720 175.593 176.300 0.022 0.000 1.053 36 R CA 0.570 56.682 56.100 0.020 0.000 0.705 36 R CB -1.873 28.438 30.300 0.019 0.000 1.124 36 R HN 0.229 nan 8.270 nan 0.000 0.444 37 D N 0.996 121.409 120.400 0.021 0.000 2.468 37 D HA 0.138 4.778 4.640 0.000 0.000 0.218 37 D C 1.340 177.660 176.300 0.033 0.000 1.155 37 D CA -0.239 53.774 54.000 0.022 0.000 0.924 37 D CB 0.427 41.236 40.800 0.016 0.000 1.029 37 D HN 0.248 nan 8.370 nan 0.000 0.515 38 L N 2.559 123.806 121.223 0.040 0.000 2.042 38 L HA -0.197 4.143 4.340 0.000 0.000 0.210 38 L C 2.381 179.292 176.870 0.070 0.000 1.076 38 L CA 1.412 56.289 54.840 0.061 0.000 0.749 38 L CB -0.479 41.612 42.059 0.053 0.000 0.893 38 L HN 0.384 nan 8.230 nan 0.000 0.432 39 A N -0.011 122.838 122.820 0.049 0.000 1.930 39 A HA -0.212 4.109 4.320 0.000 0.000 0.217 39 A C 2.371 179.981 177.584 0.043 0.000 1.175 39 A CA 1.528 53.594 52.037 0.048 0.000 0.627 39 A CB -0.416 18.602 19.000 0.031 0.000 0.815 39 A HN 0.265 nan 8.150 nan 0.000 0.443 40 R N 0.504 121.022 120.500 0.030 0.000 2.075 40 R HA 0.018 4.358 4.340 0.000 0.000 0.232 40 R C 1.680 177.987 176.300 0.010 0.000 1.126 40 R CA 1.744 57.854 56.100 0.016 0.000 0.963 40 R CB -0.918 29.388 30.300 0.010 0.000 0.858 40 R HN 0.552 nan 8.270 nan 0.000 0.435 41 I N 0.530 121.115 120.570 0.024 0.000 2.252 41 I HA -0.251 3.919 4.170 0.000 0.000 0.245 41 I C 2.473 178.583 176.117 -0.012 0.000 1.102 41 I CA 1.494 62.795 61.300 0.001 0.000 1.385 41 I CB -0.349 37.676 38.000 0.041 0.000 1.064 41 I HN 0.232 nan 8.210 nan 0.000 0.414 42 K N 1.466 121.933 120.400 0.112 0.000 2.057 42 K HA -0.198 4.122 4.320 0.000 0.000 0.207 42 K C 2.187 178.833 176.600 0.076 0.000 1.049 42 K CA 1.570 57.980 56.287 0.206 0.000 0.931 42 K CB -0.121 32.518 32.500 0.232 0.000 0.714 42 K HN 0.291 nan 8.250 nan 0.000 0.440 43 A N 1.063 123.906 122.820 0.039 0.000 1.972 43 A HA -0.098 4.222 4.320 0.000 0.000 0.219 43 A C 2.053 179.624 177.584 -0.022 0.000 1.169 43 A CA 1.182 53.227 52.037 0.013 0.000 0.635 43 A CB -0.394 18.612 19.000 0.009 0.000 0.810 43 A HN 0.324 nan 8.150 nan 0.000 0.446 44 L N -0.652 120.541 121.223 -0.051 0.000 2.127 44 L HA -0.046 4.294 4.340 0.000 0.000 0.203 44 L C 2.222 179.018 176.870 -0.125 0.000 1.080 44 L CA 0.466 55.260 54.840 -0.078 0.000 0.768 44 L CB -0.253 41.759 42.059 -0.079 0.000 0.924 44 L HN 0.279 nan 8.230 nan 0.000 0.444 45 I N -0.502 119.932 120.570 -0.227 0.000 2.480 45 I HA -0.169 4.001 4.170 0.000 0.000 0.251 45 I C 2.029 178.016 176.117 -0.216 0.000 1.124 45 I CA 1.020 62.100 61.300 -0.367 0.000 1.444 45 I CB -1.058 36.376 38.000 -0.944 0.000 1.098 45 I HN 0.208 nan 8.210 nan 0.000 0.428 46 D N 1.422 121.775 120.400 -0.078 0.000 2.133 46 D HA -0.165 4.475 4.640 0.000 0.000 0.192 46 D C -0.461 175.856 176.300 0.029 0.000 1.001 46 D CA 1.685 55.723 54.000 0.063 0.000 0.844 46 D CB -1.521 39.342 40.800 0.104 0.000 0.944 46 D HN 0.247 nan 8.370 nan 0.000 0.447 47 P HA -0.065 nan 4.420 nan 0.000 0.217 47 P C 1.657 178.978 177.300 0.036 0.000 1.150 47 P CA 1.139 64.243 63.100 0.008 0.000 0.832 47 P CB -0.053 31.632 31.700 -0.024 0.000 0.787 48 M N -1.470 118.137 119.600 0.011 0.000 2.288 48 M HA -0.056 4.424 4.480 0.000 0.000 0.266 48 M C 2.452 178.781 176.300 0.048 0.000 1.072 48 M CA 1.310 56.640 55.300 0.050 0.000 1.132 48 M CB -0.476 32.119 32.600 -0.008 0.000 1.386 48 M HN -0.152 nan 8.290 nan 0.000 0.432 49 R N 0.012 120.518 120.500 0.009 0.000 2.092 49 R HA -0.125 4.215 4.340 0.000 0.000 0.231 49 R C 2.316 178.631 176.300 0.024 0.000 1.119 49 R CA 1.809 57.913 56.100 0.006 0.000 0.970 49 R CB -0.220 30.112 30.300 0.053 0.000 0.864 49 R HN 0.227 nan 8.270 nan 0.000 0.440 50 S N -0.130 115.606 115.700 0.059 0.000 2.356 50 S HA -0.168 4.302 4.470 0.000 0.000 0.223 50 S C 1.651 176.322 174.600 0.118 0.000 1.032 50 S CA 1.158 59.401 58.200 0.073 0.000 1.005 50 S CB -0.419 62.827 63.200 0.077 0.000 0.867 50 S HN 0.489 nan 8.310 nan 0.000 0.449 51 F N 2.231 122.164 119.950 -0.028 0.000 2.293 51 F HA 0.308 4.835 4.527 -0.000 0.000 0.300 51 F C 1.382 177.165 175.800 -0.027 0.000 1.086 51 F CA 0.751 58.736 58.000 -0.025 0.000 1.375 51 F CB -0.598 38.388 39.000 -0.024 0.000 1.045 51 F HN 0.175 nan 8.300 nan 0.000 0.516 52 S N 0.381 116.047 115.700 -0.058 0.000 2.601 52 S HA 0.078 4.548 4.470 0.000 0.000 0.271 52 S C 0.818 175.315 174.600 -0.172 0.000 1.305 52 S CA -0.169 57.929 58.200 -0.170 0.000 1.022 52 S CB 0.565 63.699 63.200 -0.111 0.000 0.940 52 S HN 0.446 nan 8.310 nan 0.000 0.525 53 D N 1.914 122.223 120.400 -0.152 0.000 2.339 53 D HA 0.188 4.828 4.640 0.000 0.000 0.217 53 D C 0.706 176.852 176.300 -0.257 0.000 1.050 53 D CA -0.080 53.853 54.000 -0.111 0.000 0.856 53 D CB -0.593 40.202 40.800 -0.008 0.000 0.922 53 D HN 0.499 nan 8.370 nan 0.000 0.518 54 A N 0.374 122.880 122.820 -0.523 0.000 2.466 54 A HA 0.266 4.586 4.320 0.000 0.000 0.238 54 A C 1.472 178.663 177.584 -0.655 0.000 1.074 54 A CA 0.108 51.433 52.037 -1.187 0.000 0.774 54 A CB 0.285 18.716 19.000 -0.949 0.000 1.015 54 A HN 0.135 nan 8.150 nan 0.000 0.498 55 T N 0.173 114.328 114.554 -0.665 0.000 2.812 55 T HA 0.133 4.483 4.350 0.000 0.000 0.264 55 T C 0.188 174.821 174.700 -0.112 0.000 1.042 55 T CA 2.231 64.170 62.100 -0.269 0.000 1.140 55 T CB -0.456 68.342 68.868 -0.117 0.000 0.870 55 T HN 0.822 nan 8.240 nan 0.000 0.445 56 Y N -1.352 118.810 120.300 -0.229 0.000 2.689 56 Y HA 0.714 5.264 4.550 0.000 0.000 0.333 56 Y C -1.900 173.916 175.900 -0.141 0.000 1.208 56 Y CA -2.307 55.692 58.100 -0.168 0.000 1.055 56 Y CB 0.956 39.298 38.460 -0.196 0.000 1.304 56 Y HN -0.122 nan 8.280 nan 0.000 0.455 57 I N 1.739 122.423 120.570 0.190 0.000 2.569 57 I HA 0.481 4.651 4.170 0.000 0.000 0.290 57 I C -1.103 175.175 176.117 0.269 0.000 1.088 57 I CA -0.719 60.663 61.300 0.136 0.000 1.047 57 I CB 2.666 40.676 38.000 0.017 0.000 1.237 57 I HN 0.761 nan 8.210 nan 0.000 0.421 58 T N 5.047 119.741 114.554 0.234 0.000 2.856 58 T HA 0.608 4.958 4.350 0.000 0.000 0.283 58 T C -0.572 174.236 174.700 0.179 0.000 1.008 58 T CA -0.495 61.739 62.100 0.224 0.000 0.997 58 T CB 2.310 71.286 68.868 0.181 0.000 0.992 58 T HN 0.187 nan 8.240 nan 0.000 0.454 59 V N 2.170 122.209 119.914 0.208 0.000 2.540 59 V HA 0.836 4.956 4.120 0.000 0.000 0.302 59 V C 0.465 176.633 176.094 0.122 0.000 1.035 59 V CA -0.632 61.741 62.300 0.122 0.000 0.873 59 V CB 1.847 33.722 31.823 0.086 0.000 0.992 59 V HN 1.042 nan 8.190 nan 0.000 0.428 60 G N 2.396 111.246 108.800 0.084 0.000 2.498 60 G HA2 0.667 4.627 3.960 0.000 0.000 0.312 60 G HA3 0.667 4.627 3.960 0.000 0.000 0.312 60 G C -1.063 173.869 174.900 0.054 0.000 1.230 60 G CA -0.547 44.597 45.100 0.073 0.000 0.968 60 G HN 0.721 nan 8.290 nan 0.000 0.481 61 D N -0.459 119.969 120.400 0.047 0.000 2.478 61 D HA 0.427 5.067 4.640 0.000 0.000 0.274 61 D C 1.633 177.954 176.300 0.035 0.000 1.234 61 D CA 0.103 54.125 54.000 0.037 0.000 1.069 61 D CB 0.599 41.419 40.800 0.032 0.000 1.113 61 D HN 0.447 nan 8.370 nan 0.000 0.571 62 A N -0.643 122.195 122.820 0.029 0.000 2.070 62 A HA -0.085 4.235 4.320 0.000 0.000 0.220 62 A C 1.893 179.495 177.584 0.030 0.000 1.159 62 A CA 1.466 53.520 52.037 0.029 0.000 0.656 62 A CB -0.662 18.352 19.000 0.024 0.000 0.800 62 A HN 0.425 nan 8.150 nan 0.000 0.453 63 S N -1.871 113.846 115.700 0.028 0.000 2.557 63 S HA 0.399 4.869 4.470 0.000 0.000 0.223 63 S C 1.297 175.915 174.600 0.031 0.000 0.969 63 S CA 0.604 58.820 58.200 0.027 0.000 0.927 63 S CB 0.307 63.520 63.200 0.021 0.000 0.806 63 S HN 1.554 nan 8.310 nan 0.000 0.489 64 G N 1.861 110.683 108.800 0.037 0.000 2.157 64 G HA2 -0.289 3.671 3.960 0.000 0.000 0.248 64 G HA3 -0.289 3.671 3.960 0.000 0.000 0.248 64 G C -0.043 174.880 174.900 0.037 0.000 0.979 64 G CA 0.069 45.194 45.100 0.042 0.000 0.650 64 G HN 0.544 nan 8.290 nan 0.000 0.529 65 Q N 0.687 120.506 119.800 0.032 0.000 2.304 65 Q HA 0.423 4.763 4.340 0.000 0.000 0.260 65 Q C 0.693 176.716 176.000 0.039 0.000 0.965 65 Q CA -0.558 55.261 55.803 0.026 0.000 0.898 65 Q CB 0.374 29.124 28.738 0.020 0.000 1.196 65 Q HN 0.487 nan 8.270 nan 0.000 0.402 66 R N 4.062 124.584 120.500 0.037 0.000 2.489 66 R HA 0.058 4.398 4.340 0.000 0.000 0.287 66 R C 0.535 176.876 176.300 0.069 0.000 1.053 66 R CA 0.114 56.252 56.100 0.065 0.000 1.036 66 R CB 0.499 30.836 30.300 0.061 0.000 0.966 66 R HN 0.730 nan 8.270 nan 0.000 0.432 67 L N 2.445 123.731 121.223 0.104 0.000 2.556 67 L HA 0.210 4.550 4.340 0.000 0.000 0.226 67 L C -0.176 176.808 176.870 0.190 0.000 1.089 67 L CA 0.120 55.028 54.840 0.112 0.000 0.864 67 L CB 0.279 42.396 42.059 0.098 0.000 1.067 67 L HN 0.562 nan 8.230 nan 0.000 0.477 68 Y N -0.173 120.160 120.300 0.055 0.000 2.480 68 Y HA 0.520 5.070 4.550 0.000 0.000 0.329 68 Y C -1.241 174.730 175.900 0.118 0.000 1.127 68 Y CA -1.053 57.086 58.100 0.066 0.000 1.037 68 Y CB 1.191 39.674 38.460 0.039 0.000 1.320 68 Y HN -0.103 nan 8.280 nan 0.000 0.446 69 H N 4.136 122.893 119.070 -0.522 0.000 3.064 69 H HA 0.322 4.878 4.556 0.000 0.000 0.352 69 H C 0.082 175.088 175.328 -0.537 0.000 1.260 69 H CA 0.135 55.991 56.048 -0.321 0.000 1.160 69 H CB 2.217 31.874 29.762 -0.175 0.000 1.879 69 H HN 0.687 nan 8.280 nan 0.000 0.544 70 V N 0.895 120.568 119.914 -0.402 0.000 2.626 70 V HA -0.048 4.072 4.120 0.000 0.000 0.252 70 V C 0.772 176.843 176.094 -0.039 0.000 1.067 70 V CA 1.544 63.723 62.300 -0.202 0.000 1.081 70 V CB -0.621 31.127 31.823 -0.125 0.000 0.686 70 V HN 0.507 nan 8.190 nan 0.000 0.468 71 N N 1.162 119.998 118.700 0.225 0.000 2.437 71 N HA 0.350 5.090 4.740 0.000 0.000 0.259 71 N C -1.884 173.612 175.510 -0.023 0.000 0.983 71 N CA -2.539 50.555 53.050 0.074 0.000 0.937 71 N CB 1.722 40.234 38.487 0.042 0.000 1.122 71 N HN 0.016 nan 8.380 nan 0.000 0.499 72 P HA -0.100 nan 4.420 nan 0.000 0.217 72 P C 0.291 177.538 177.300 -0.089 0.000 1.148 72 P CA 1.078 64.126 63.100 -0.087 0.000 0.828 72 P CB 0.355 32.015 31.700 -0.066 0.000 0.783 73 D N -0.703 119.641 120.400 -0.093 0.000 2.218 73 D HA -0.133 4.507 4.640 0.000 0.000 0.204 73 D C 1.597 177.814 176.300 -0.139 0.000 0.976 73 D CA 0.911 54.852 54.000 -0.098 0.000 0.853 73 D CB -0.366 40.382 40.800 -0.087 0.000 0.939 73 D HN 0.273 nan 8.370 nan 0.000 0.481 74 E N 0.284 120.347 120.200 -0.227 0.000 2.427 74 E HA 0.022 4.372 4.350 0.000 0.000 0.196 74 E C 1.008 177.494 176.600 -0.190 0.000 1.028 74 E CA -0.029 56.179 56.400 -0.319 0.000 0.864 74 E CB 0.439 29.656 29.700 -0.805 0.000 0.813 74 E HN 0.410 nan 8.360 nan 0.000 0.514 75 I N 0.620 121.120 120.570 -0.116 0.000 2.634 75 I HA 0.064 4.234 4.170 0.000 0.000 0.284 75 I C 1.540 177.633 176.117 -0.040 0.000 1.124 75 I CA 0.782 62.052 61.300 -0.050 0.000 1.417 75 I CB 0.740 38.719 38.000 -0.035 0.000 1.396 75 I HN 0.189 nan 8.210 nan 0.000 0.571 76 G N 4.468 113.258 108.800 -0.016 0.000 2.225 76 G HA2 -0.243 3.717 3.960 0.000 0.000 0.254 76 G HA3 -0.243 3.717 3.960 0.000 0.000 0.254 76 G C 0.264 175.151 174.900 -0.021 0.000 0.988 76 G CA -0.236 44.856 45.100 -0.014 0.000 0.625 76 G HN 0.576 nan 8.290 nan 0.000 0.527 77 K N 0.568 120.945 120.400 -0.038 0.000 2.123 77 K HA 0.614 4.934 4.320 0.000 0.000 0.248 77 K C 0.215 176.799 176.600 -0.027 0.000 0.969 77 K CA -0.110 56.152 56.287 -0.042 0.000 0.882 77 K CB 1.668 34.125 32.500 -0.072 0.000 1.080 77 K HN 0.135 nan 8.250 nan 0.000 0.441 78 S N 1.428 117.116 115.700 -0.019 0.000 2.565 78 S HA 0.207 4.677 4.470 0.000 0.000 0.276 78 S C 0.024 174.623 174.600 -0.002 0.000 1.326 78 S CA -0.614 57.584 58.200 -0.003 0.000 1.045 78 S CB 0.270 63.470 63.200 0.001 0.000 0.918 78 S HN 0.409 nan 8.310 nan 0.000 0.505 79 M N 4.514 124.125 119.600 0.018 0.000 2.266 79 M HA 0.188 4.669 4.480 0.000 0.000 0.340 79 M C 0.543 176.860 176.300 0.028 0.000 1.486 79 M CA -0.033 55.285 55.300 0.030 0.000 1.209 79 M CB 0.520 33.154 32.600 0.056 0.000 1.714 79 M HN 0.643 nan 8.290 nan 0.000 0.459 80 E N 2.009 122.219 120.200 0.018 0.000 2.476 80 E HA 0.114 4.464 4.350 0.000 0.000 0.196 80 E C 1.695 178.311 176.600 0.025 0.000 1.029 80 E CA 0.022 56.432 56.400 0.017 0.000 0.896 80 E CB 0.498 30.200 29.700 0.005 0.000 1.012 80 E HN 0.960 nan 8.360 nan 0.000 0.475 81 G N 0.969 109.791 108.800 0.037 0.000 2.448 81 G HA2 -0.121 3.839 3.960 0.000 0.000 0.219 81 G HA3 -0.121 3.839 3.960 0.000 0.000 0.219 81 G C 1.281 176.211 174.900 0.050 0.000 1.127 81 G CA 0.740 45.867 45.100 0.046 0.000 0.766 81 G HN 0.421 nan 8.290 nan 0.000 0.552 82 G N 0.560 109.391 108.800 0.052 0.000 2.176 82 G HA2 -0.287 3.673 3.960 0.000 0.000 0.253 82 G HA3 -0.287 3.673 3.960 0.000 0.000 0.253 82 G C 0.676 175.612 174.900 0.060 0.000 0.979 82 G CA 0.860 45.989 45.100 0.047 0.000 0.641 82 G HN 0.813 nan 8.290 nan 0.000 0.530 83 D N -0.350 120.106 120.400 0.092 0.000 2.501 83 D HA 0.413 5.053 4.640 0.000 0.000 0.226 83 D C 1.206 177.637 176.300 0.218 0.000 1.198 83 D CA 0.526 54.606 54.000 0.134 0.000 0.830 83 D CB 0.006 40.901 40.800 0.159 0.000 1.014 83 D HN 0.155 nan 8.370 nan 0.000 0.496 84 S N -0.034 115.766 115.700 0.167 0.000 2.540 84 S HA 0.040 4.510 4.470 0.000 0.000 0.222 84 S C 0.961 175.664 174.600 0.171 0.000 1.008 84 S CA -0.284 58.035 58.200 0.198 0.000 0.939 84 S CB 0.519 63.795 63.200 0.127 0.000 0.865 84 S HN 0.068 nan 8.310 nan 0.000 0.499 85 D N 2.357 122.821 120.400 0.108 0.000 2.144 85 D HA -0.088 4.552 4.640 0.000 0.000 0.199 85 D C 1.883 178.223 176.300 0.066 0.000 0.984 85 D CA 1.020 55.060 54.000 0.067 0.000 0.834 85 D CB -0.033 40.785 40.800 0.029 0.000 0.955 85 D HN 0.211 nan 8.370 nan 0.000 0.465 86 E N 0.175 120.397 120.200 0.038 0.000 2.204 86 E HA -0.059 4.291 4.350 0.000 0.000 0.194 86 E C 1.934 178.640 176.600 0.176 0.000 0.989 86 E CA 0.713 57.117 56.400 0.007 0.000 0.824 86 E CB -0.194 29.341 29.700 -0.276 0.000 0.756 86 E HN 0.279 nan 8.360 nan 0.000 0.477 87 A N 0.765 123.786 122.820 0.335 0.000 1.878 87 A HA 0.004 4.324 4.320 0.000 0.000 0.213 87 A C 2.333 179.995 177.584 0.129 0.000 1.192 87 A CA 0.530 52.722 52.037 0.257 0.000 0.619 87 A CB -0.537 18.579 19.000 0.194 0.000 0.837 87 A HN 0.155 nan 8.150 nan 0.000 0.446 88 L N -0.619 120.672 121.223 0.112 0.000 2.093 88 L HA -0.106 4.234 4.340 0.000 0.000 0.208 88 L C 2.318 179.222 176.870 0.057 0.000 1.085 88 L CA 1.180 56.063 54.840 0.073 0.000 0.755 88 L CB -0.340 41.759 42.059 0.066 0.000 0.904 88 L HN 0.376 nan 8.230 nan 0.000 0.435 89 I N -1.011 119.592 120.570 0.056 0.000 2.628 89 I HA -0.076 4.094 4.170 0.000 0.000 0.255 89 I C 1.368 177.507 176.117 0.037 0.000 1.119 89 I CA 0.608 61.931 61.300 0.039 0.000 1.448 89 I CB -0.013 38.005 38.000 0.029 0.000 1.133 89 I HN 0.222 nan 8.210 nan 0.000 0.438 90 N N 0.980 119.707 118.700 0.045 0.000 2.203 90 N HA 0.235 4.975 4.740 0.000 0.000 0.207 90 N C 0.745 176.288 175.510 0.055 0.000 1.130 90 N CA 0.694 53.767 53.050 0.040 0.000 0.861 90 N CB 1.054 39.556 38.487 0.024 0.000 1.005 90 N HN 0.208 nan 8.380 nan 0.000 0.507 91 A N 0.503 123.365 122.820 0.070 0.000 2.832 91 A HA -0.219 4.101 4.320 0.000 0.000 0.280 91 A C 0.053 177.693 177.584 0.093 0.000 1.464 91 A CA 1.028 53.108 52.037 0.071 0.000 0.804 91 A CB -1.655 17.373 19.000 0.047 0.000 1.020 91 A HN 0.073 nan 8.150 nan 0.000 0.563 92 K N 0.354 120.843 120.400 0.149 0.000 2.118 92 K HA 0.646 4.966 4.320 0.000 0.000 0.264 92 K C 0.038 176.806 176.600 0.279 0.000 1.000 92 K CA -0.174 56.236 56.287 0.206 0.000 0.929 92 K CB 1.350 33.972 32.500 0.205 0.000 1.021 92 K HN 0.339 nan 8.250 nan 0.000 0.463 93 S N 1.653 117.481 115.700 0.213 0.000 2.473 93 S HA 0.682 5.152 4.470 0.000 0.000 0.307 93 S C -1.077 173.613 174.600 0.150 0.000 1.094 93 S CA -0.774 57.455 58.200 0.049 0.000 1.070 93 S CB 0.499 63.701 63.200 0.003 0.000 1.019 93 S HN 0.555 nan 8.310 nan 0.000 0.480 94 Y N -1.062 119.248 120.300 0.017 0.000 2.750 94 Y HA 0.711 5.261 4.550 -0.000 0.000 0.335 94 Y C -1.460 174.451 175.900 0.018 0.000 1.252 94 Y CA -1.479 56.632 58.100 0.018 0.000 1.064 94 Y CB 0.283 38.757 38.460 0.024 0.000 1.321 94 Y HN 0.265 nan 8.280 nan 0.000 0.451 95 V N 2.584 122.615 119.914 0.195 0.000 2.427 95 V HA 0.735 4.855 4.120 0.000 0.000 0.286 95 V C -0.186 176.053 176.094 0.242 0.000 1.034 95 V CA 0.105 62.477 62.300 0.121 0.000 0.893 95 V CB 1.078 32.942 31.823 0.069 0.000 0.982 95 V HN 0.984 nan 8.190 nan 0.000 0.452 96 S N 3.748 119.567 115.700 0.198 0.000 2.661 96 S HA 0.836 5.306 4.470 0.000 0.000 0.285 96 S C -1.082 173.608 174.600 0.149 0.000 1.138 96 S CA -0.820 57.509 58.200 0.215 0.000 0.855 96 S CB 2.091 65.474 63.200 0.305 0.000 1.136 96 S HN 0.724 nan 8.310 nan 0.000 0.484 97 V N 0.890 120.884 119.914 0.134 0.000 2.638 97 V HA 0.891 5.011 4.120 0.000 0.000 0.306 97 V C -0.846 175.317 176.094 0.115 0.000 1.052 97 V CA -0.444 61.930 62.300 0.123 0.000 0.885 97 V CB 1.687 33.578 31.823 0.113 0.000 0.999 97 V HN 1.107 nan 8.190 nan 0.000 0.424 98 R N 3.943 124.515 120.500 0.120 0.000 2.687 98 R HA 0.364 4.704 4.340 0.000 0.000 0.265 98 R C -1.625 174.735 176.300 0.101 0.000 1.048 98 R CA -0.844 55.317 56.100 0.102 0.000 0.884 98 R CB 1.782 32.143 30.300 0.102 0.000 1.258 98 R HN 0.734 nan 8.270 nan 0.000 0.469 99 K N 1.802 122.248 120.400 0.076 0.000 2.257 99 K HA 0.331 4.651 4.320 0.000 0.000 0.270 99 K C -0.211 176.417 176.600 0.047 0.000 1.098 99 K CA -0.236 56.090 56.287 0.064 0.000 0.943 99 K CB 0.864 33.395 32.500 0.052 0.000 1.316 99 K HN 0.691 nan 8.250 nan 0.000 0.447 100 G N 0.669 109.494 108.800 0.042 0.000 2.543 100 G HA2 -0.000 3.960 3.960 0.000 0.000 0.267 100 G HA3 -0.000 3.960 3.960 0.000 0.000 0.267 100 G C 0.868 175.762 174.900 -0.010 0.000 1.406 100 G CA -0.135 44.971 45.100 0.010 0.000 1.048 100 G HN 0.613 nan 8.290 nan 0.000 0.548 101 S N -1.015 114.666 115.700 -0.032 0.000 2.419 101 S HA -0.095 4.375 4.470 0.000 0.000 0.235 101 S C 1.980 176.563 174.600 -0.030 0.000 1.019 101 S CA 1.189 59.368 58.200 -0.035 0.000 0.982 101 S CB -0.351 62.815 63.200 -0.057 0.000 0.789 101 S HN 0.336 nan 8.310 nan 0.000 0.490 102 L N 1.441 122.630 121.223 -0.058 0.000 2.591 102 L HA 0.386 4.726 4.340 0.000 0.000 0.228 102 L C 1.259 178.142 176.870 0.021 0.000 1.133 102 L CA 0.138 54.952 54.840 -0.042 0.000 0.880 102 L CB -0.950 41.020 42.059 -0.149 0.000 1.033 102 L HN 0.652 nan 8.230 nan 0.000 0.450 103 G N -0.360 108.458 108.800 0.029 0.000 2.619 103 G HA2 -0.199 3.761 3.960 0.000 0.000 0.686 103 G HA3 -0.199 3.761 3.960 0.000 0.000 0.686 103 G C -0.368 174.580 174.900 0.081 0.000 1.256 103 G CA -0.446 44.685 45.100 0.052 0.000 0.826 103 G HN -0.012 nan 8.290 nan 0.000 0.619 104 S N -0.123 115.623 115.700 0.077 0.000 2.596 104 S HA 0.501 4.971 4.470 0.000 0.000 0.298 104 S C 0.766 175.436 174.600 0.116 0.000 1.255 104 S CA 1.154 59.409 58.200 0.092 0.000 1.083 104 S CB -0.540 62.709 63.200 0.082 0.000 0.837 104 S HN 2.216 nan 8.310 nan 0.000 0.499 105 S N 5.058 120.844 115.700 0.143 0.000 2.556 105 S HA 0.581 5.051 4.470 0.000 0.000 0.271 105 S C -0.944 173.745 174.600 0.148 0.000 1.135 105 S CA -1.110 57.188 58.200 0.162 0.000 0.858 105 S CB 0.859 64.225 63.200 0.278 0.000 1.114 105 S HN 0.619 nan 8.310 nan 0.000 0.468 106 L N 1.656 122.953 121.223 0.123 0.000 2.312 106 L HA 0.612 4.952 4.340 0.000 0.000 0.281 106 L C -0.242 176.680 176.870 0.087 0.000 1.070 106 L CA -0.601 54.303 54.840 0.107 0.000 0.805 106 L CB 1.146 43.253 42.059 0.081 0.000 1.174 106 L HN 0.708 nan 8.230 nan 0.000 0.434 107 R N 1.542 122.089 120.500 0.078 0.000 2.670 107 R HA 0.573 4.913 4.340 0.000 0.000 0.289 107 R C -0.253 176.040 176.300 -0.011 0.000 0.965 107 R CA -0.536 55.584 56.100 0.034 0.000 0.899 107 R CB 1.840 32.190 30.300 0.084 0.000 1.173 107 R HN 0.663 nan 8.270 nan 0.000 0.456 108 G N 2.146 110.915 108.800 -0.052 0.000 2.335 108 G HA2 0.476 4.436 3.960 0.000 0.000 0.316 108 G HA3 0.476 4.436 3.960 0.000 0.000 0.316 108 G C -0.803 173.994 174.900 -0.171 0.000 1.129 108 G CA -0.585 44.453 45.100 -0.105 0.000 0.899 108 G HN 0.292 nan 8.290 nan 0.000 0.448 109 K N 1.100 121.292 120.400 -0.348 0.000 2.316 109 K HA 0.701 5.021 4.320 0.000 0.000 0.251 109 K C -1.034 175.335 176.600 -0.384 0.000 0.934 109 K CA -0.787 55.258 56.287 -0.405 0.000 0.802 109 K CB 2.404 34.517 32.500 -0.645 0.000 1.171 109 K HN 0.452 nan 8.250 nan 0.000 0.426 110 S N 2.076 117.657 115.700 -0.199 0.000 2.533 110 S HA 0.517 4.987 4.470 0.000 0.000 0.271 110 S C -2.880 171.691 174.600 -0.048 0.000 1.143 110 S CA -1.320 56.813 58.200 -0.112 0.000 0.891 110 S CB 1.680 64.835 63.200 -0.077 0.000 1.105 110 S HN 0.351 nan 8.310 nan 0.000 0.468 111 P HA 0.425 nan 4.420 nan 0.000 0.276 111 P C -0.934 176.369 177.300 0.005 0.000 1.244 111 P CA -0.470 62.638 63.100 0.013 0.000 0.801 111 P CB 0.591 32.311 31.700 0.033 0.000 1.006 112 I N 1.772 122.347 120.570 0.009 0.000 2.359 112 I HA 0.298 4.468 4.170 0.000 0.000 0.294 112 I C 0.600 176.723 176.117 0.010 0.000 0.987 112 I CA -0.366 60.937 61.300 0.005 0.000 1.225 112 I CB 1.104 39.106 38.000 0.005 0.000 1.366 112 I HN 0.250 nan 8.210 nan 0.000 0.466 113 Q N 3.967 123.771 119.800 0.008 0.000 2.394 113 Q HA 0.319 4.659 4.340 0.000 0.000 0.273 113 Q C -1.219 174.785 176.000 0.007 0.000 1.089 113 Q CA -1.045 54.764 55.803 0.010 0.000 0.812 113 Q CB 2.614 31.359 28.738 0.012 0.000 1.353 113 Q HN 0.652 nan 8.270 nan 0.000 0.438 114 D N 0.141 120.546 120.400 0.008 0.000 2.433 114 D HA 0.253 4.893 4.640 0.000 0.000 0.255 114 D C 0.633 176.937 176.300 0.006 0.000 1.226 114 D CA -0.271 53.733 54.000 0.006 0.000 1.015 114 D CB 0.461 41.265 40.800 0.007 0.000 1.091 114 D HN 0.535 nan 8.370 nan 0.000 0.527 115 A N -0.532 122.290 122.820 0.005 0.000 2.084 115 A HA -0.153 4.167 4.320 0.000 0.000 0.221 115 A C 1.953 179.541 177.584 0.005 0.000 1.161 115 A CA 2.423 54.462 52.037 0.004 0.000 0.653 115 A CB -1.389 17.613 19.000 0.003 0.000 0.802 115 A HN 0.756 nan 8.150 nan 0.000 0.457 116 T N -5.145 109.413 114.554 0.006 0.000 3.100 116 T HA 0.403 4.753 4.350 0.000 0.000 0.253 116 T C 1.411 176.117 174.700 0.009 0.000 1.118 116 T CA 1.063 63.168 62.100 0.007 0.000 1.058 116 T CB 0.170 69.042 68.868 0.007 0.000 0.953 116 T HN 1.679 nan 8.240 nan 0.000 0.515 117 G N 1.338 110.144 108.800 0.009 0.000 2.194 117 G HA2 -0.255 3.705 3.960 0.000 0.000 0.236 117 G HA3 -0.255 3.705 3.960 0.000 0.000 0.236 117 G C 0.004 174.913 174.900 0.014 0.000 0.987 117 G CA 0.088 45.196 45.100 0.012 0.000 0.635 117 G HN 0.841 nan 8.290 nan 0.000 0.520 118 K N 1.174 121.582 120.400 0.013 0.000 2.448 118 K HA 0.429 4.749 4.320 0.000 0.000 0.278 118 K C 0.682 177.292 176.600 0.017 0.000 1.009 118 K CA -0.333 55.963 56.287 0.015 0.000 0.995 118 K CB 0.558 33.066 32.500 0.013 0.000 0.917 118 K HN 0.054 nan 8.250 nan 0.000 0.481 119 V N 7.254 127.181 119.914 0.020 0.000 2.521 119 V HA 0.021 4.141 4.120 0.000 0.000 0.286 119 V C 1.069 177.176 176.094 0.021 0.000 1.034 119 V CA 0.161 62.474 62.300 0.023 0.000 1.045 119 V CB 0.489 32.330 31.823 0.031 0.000 0.974 119 V HN 0.807 nan 8.190 nan 0.000 0.480 120 I N 1.612 122.194 120.570 0.020 0.000 4.154 120 I HA 0.748 4.918 4.170 0.000 0.000 0.334 120 I C 0.648 176.779 176.117 0.022 0.000 1.371 120 I CA 0.211 61.522 61.300 0.019 0.000 1.110 120 I CB 0.555 38.563 38.000 0.015 0.000 1.085 120 I HN 0.669 nan 8.210 nan 0.000 0.398 121 G N 1.469 110.284 108.800 0.025 0.000 2.325 121 G HA2 0.486 4.446 3.960 0.000 0.000 0.295 121 G HA3 0.486 4.446 3.960 0.000 0.000 0.295 121 G C -2.119 172.798 174.900 0.028 0.000 1.274 121 G CA -0.360 44.757 45.100 0.028 0.000 0.857 121 G HN 0.173 nan 8.290 nan 0.000 0.499 122 I N -0.715 119.873 120.570 0.030 0.000 2.841 122 I HA 0.656 4.826 4.170 0.000 0.000 0.298 122 I C -1.383 174.745 176.117 0.018 0.000 1.304 122 I CA -1.001 60.313 61.300 0.023 0.000 1.019 122 I CB 2.193 40.216 38.000 0.038 0.000 1.282 122 I HN 0.472 nan 8.210 nan 0.000 0.432 123 V N 5.038 124.949 119.914 -0.005 0.000 2.495 123 V HA 0.555 4.675 4.120 0.000 0.000 0.298 123 V C -0.353 175.730 176.094 -0.019 0.000 1.031 123 V CA -0.467 61.828 62.300 -0.007 0.000 0.871 123 V CB 1.764 33.569 31.823 -0.030 0.000 0.988 123 V HN 0.697 nan 8.190 nan 0.000 0.432 124 S N 3.809 119.520 115.700 0.018 0.000 2.605 124 S HA 0.697 5.167 4.470 0.000 0.000 0.308 124 S C -1.046 173.556 174.600 0.004 0.000 1.113 124 S CA -0.432 57.783 58.200 0.024 0.000 1.049 124 S CB 1.378 64.644 63.200 0.110 0.000 1.001 124 S HN 0.467 nan 8.310 nan 0.000 0.480 125 V N 4.672 124.534 119.914 -0.086 0.000 2.384 125 V HA 0.774 4.894 4.120 0.000 0.000 0.287 125 V C 0.799 176.693 176.094 -0.334 0.000 1.020 125 V CA -0.305 61.876 62.300 -0.198 0.000 0.850 125 V CB 1.284 33.036 31.823 -0.117 0.000 0.987 125 V HN 0.948 nan 8.190 nan 0.000 0.436 126 G N 3.341 111.620 108.800 -0.867 0.000 2.482 126 G HA2 0.668 4.628 3.960 0.000 0.000 0.317 126 G HA3 0.668 4.628 3.960 0.000 0.000 0.317 126 G C -1.911 172.481 174.900 -0.847 0.000 1.241 126 G CA -0.437 44.064 45.100 -0.998 0.000 0.967 126 G HN 0.453 nan 8.290 nan 0.000 0.482 127 Y N 0.246 120.328 120.300 -0.363 0.000 2.326 127 Y HA 0.435 4.985 4.550 0.000 0.000 0.331 127 Y C 0.791 176.634 175.900 -0.095 0.000 0.962 127 Y CA -0.684 57.292 58.100 -0.207 0.000 1.167 127 Y CB 2.414 40.775 38.460 -0.165 0.000 1.148 127 Y HN 0.499 nan 8.280 nan 0.000 0.463 128 T N 4.173 118.768 114.554 0.069 0.000 2.870 128 T HA 0.203 4.553 4.350 0.000 0.000 0.300 128 T C 1.469 176.191 174.700 0.036 0.000 0.989 128 T CA 0.027 62.181 62.100 0.090 0.000 1.139 128 T CB 0.250 69.174 68.868 0.093 0.000 0.920 128 T HN 0.694 nan 8.240 nan 0.000 0.537 129 I N 3.553 124.138 120.570 0.025 0.000 2.286 129 I HA -0.088 4.082 4.170 0.000 0.000 0.248 129 I C 2.631 178.737 176.117 -0.018 0.000 1.115 129 I CA 1.112 62.384 61.300 -0.047 0.000 1.392 129 I CB -0.199 37.802 38.000 0.001 0.000 1.065 129 I HN 0.753 nan 8.210 nan 0.000 0.418 130 E N 1.076 121.291 120.200 0.026 0.000 2.204 130 E HA -0.248 4.102 4.350 0.000 0.000 0.195 130 E C 1.778 178.378 176.600 0.001 0.000 0.990 130 E CA 1.173 57.597 56.400 0.041 0.000 0.821 130 E CB 0.087 29.812 29.700 0.043 0.000 0.750 130 E HN 0.591 nan 8.360 nan 0.000 0.477 131 Q N 0.036 119.820 119.800 -0.026 0.000 2.403 131 Q HA 0.176 4.516 4.340 0.000 0.000 0.203 131 Q C 0.198 176.122 176.000 -0.127 0.000 0.932 131 Q CA -0.240 55.530 55.803 -0.055 0.000 0.945 131 Q CB 0.395 29.117 28.738 -0.028 0.000 1.045 131 Q HN 0.227 nan 8.270 nan 0.000 0.511 132 L N 2.030 123.128 121.223 -0.209 0.000 2.456 132 L HA 0.041 4.381 4.340 0.000 0.000 0.272 132 L C 0.436 176.963 176.870 -0.572 0.000 1.189 132 L CA 0.045 54.679 54.840 -0.344 0.000 0.846 132 L CB 0.454 42.267 42.059 -0.410 0.000 1.111 132 L HN 0.102 nan 8.230 nan 0.000 0.475 133 E N 3.457 123.399 120.200 -0.431 0.000 2.052 133 E HA 0.167 4.517 4.350 0.000 0.000 0.283 133 E C -0.363 175.906 176.600 -0.552 0.000 1.071 133 E CA -0.402 55.754 56.400 -0.407 0.000 0.851 133 E CB 0.441 29.991 29.700 -0.249 0.000 1.066 133 E HN 0.378 nan 8.360 nan 0.000 0.396 134 H N 2.103 121.044 119.070 -0.214 0.000 2.757 134 H HA 0.133 4.689 4.556 0.000 0.000 0.370 134 H C 0.699 175.822 175.328 -0.343 0.000 1.172 134 H CA 0.420 56.330 56.048 -0.231 0.000 1.426 134 H CB 0.803 30.526 29.762 -0.066 0.000 1.438 134 H HN 0.466 nan 8.280 nan 0.000 0.612 135 H N 0.000 119.168 119.070 0.163 0.000 2.539 135 H HA 0.000 4.556 4.556 0.000 0.000 0.296 135 H CA 0.000 56.101 56.048 0.088 0.000 1.023 135 H CB 0.000 29.802 29.762 0.067 0.000 1.292 135 H HN 0.000 nan 8.280 nan 0.000 0.496