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 2gln_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLLSRLRKRE PISIYDKIGG HEAIEVVVED FYVRVLADDQ LSAFFSGTNM DATA SEQUENCE SRLKGKAVEF FAAALGGPEP YTGAPMKQVH QGRGITMHHF SLVAGHLADA DATA SEQUENCE LTAAGVPSET ITEILGVIAP LAVDVTSG 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 2 G C 0.000 174.929 174.900 0.049 0.000 0.946 2 G CA 0.000 45.129 45.100 0.049 0.000 0.502 3 L N 0.333 121.594 121.223 0.063 0.000 2.043 3 L HA 0.069 4.413 4.340 0.007 0.000 0.212 3 L C 2.658 179.548 176.870 0.034 0.000 1.075 3 L CA 2.152 57.025 54.840 0.055 0.000 0.752 3 L CB -0.713 41.380 42.059 0.057 0.000 0.891 3 L HN 0.543 nan 8.230 nan 0.000 0.432 4 L N -1.401 119.838 121.223 0.028 0.000 2.012 4 L HA -0.242 4.102 4.340 0.007 0.000 0.210 4 L C 2.688 179.568 176.870 0.016 0.000 1.073 4 L CA 1.725 56.577 54.840 0.019 0.000 0.748 4 L CB -0.604 41.465 42.059 0.016 0.000 0.891 4 L HN 0.368 nan 8.230 nan 0.000 0.431 5 S N -0.681 115.029 115.700 0.017 0.000 2.383 5 S HA -0.140 4.334 4.470 0.007 0.000 0.227 5 S C 2.056 176.663 174.600 0.012 0.000 1.026 5 S CA 1.037 59.244 58.200 0.013 0.000 0.981 5 S CB -0.048 63.159 63.200 0.011 0.000 0.818 5 S HN 0.316 nan 8.310 nan 0.000 0.472 6 R N 0.322 120.832 120.500 0.016 0.000 2.073 6 R HA 0.078 4.422 4.340 0.007 0.000 0.229 6 R C 2.307 178.615 176.300 0.013 0.000 1.120 6 R CA 1.179 57.287 56.100 0.014 0.000 0.967 6 R CB -0.480 29.833 30.300 0.021 0.000 0.862 6 R HN 0.397 nan 8.270 nan 0.000 0.436 7 L N 0.349 121.581 121.223 0.016 0.000 2.046 7 L HA -0.174 4.170 4.340 0.007 0.000 0.208 7 L C 2.470 179.345 176.870 0.009 0.000 1.077 7 L CA 1.426 56.273 54.840 0.013 0.000 0.747 7 L CB -0.362 41.705 42.059 0.014 0.000 0.896 7 L HN 0.164 nan 8.230 nan 0.000 0.432 8 R N -0.044 120.462 120.500 0.009 0.000 2.193 8 R HA -0.107 4.237 4.340 0.007 0.000 0.229 8 R C 1.571 177.874 176.300 0.005 0.000 1.110 8 R CA 0.748 56.851 56.100 0.006 0.000 0.988 8 R CB -0.055 30.249 30.300 0.006 0.000 0.871 8 R HN 0.222 nan 8.270 nan 0.000 0.458 9 K N 0.607 121.010 120.400 0.005 0.000 2.417 9 K HA 0.105 4.429 4.320 0.007 0.000 0.196 9 K C 0.025 176.626 176.600 0.003 0.000 1.023 9 K CA -0.004 56.285 56.287 0.003 0.000 1.122 9 K CB 0.599 33.100 32.500 0.002 0.000 0.850 9 K HN 0.069 nan 8.250 nan 0.000 0.521 10 R N 0.476 120.979 120.500 0.004 0.000 3.758 10 R HA -0.170 4.174 4.340 0.007 0.000 0.299 10 R C -0.648 175.655 176.300 0.004 0.000 1.182 10 R CA 0.698 56.800 56.100 0.004 0.000 0.809 10 R CB -2.706 27.596 30.300 0.003 0.000 1.249 10 R HN 0.484 nan 8.270 nan 0.000 0.497 11 E N 2.261 122.464 120.200 0.005 0.000 2.373 11 E HA 0.192 4.546 4.350 0.007 0.000 0.267 11 E C -1.680 174.925 176.600 0.009 0.000 1.032 11 E CA -1.455 54.948 56.400 0.005 0.000 0.889 11 E CB 0.546 30.248 29.700 0.004 0.000 0.984 11 E HN 0.058 nan 8.360 nan 0.000 0.425 12 P HA 0.138 nan 4.420 nan 0.000 0.276 12 P C -0.344 176.968 177.300 0.019 0.000 1.244 12 P CA -0.197 62.909 63.100 0.011 0.000 0.801 12 P CB 0.679 32.383 31.700 0.008 0.000 1.006 13 I N 1.362 121.945 120.570 0.022 0.000 2.517 13 I HA 0.002 4.176 4.170 0.007 0.000 0.285 13 I C 1.361 177.501 176.117 0.039 0.000 1.106 13 I CA 0.190 61.510 61.300 0.034 0.000 1.402 13 I CB 0.234 38.249 38.000 0.026 0.000 1.399 13 I HN 0.397 nan 8.210 nan 0.000 0.535 14 S N 6.006 121.743 115.700 0.063 0.000 2.669 14 S HA 0.403 4.877 4.470 0.007 0.000 0.270 14 S C 1.221 175.870 174.600 0.081 0.000 1.225 14 S CA -0.809 57.433 58.200 0.069 0.000 0.991 14 S CB 1.444 64.696 63.200 0.087 0.000 0.987 14 S HN 0.532 nan 8.310 nan 0.000 0.552 15 I N 0.106 120.718 120.570 0.070 0.000 2.151 15 I HA -0.220 3.955 4.170 0.007 0.000 0.243 15 I C 2.347 178.515 176.117 0.084 0.000 1.080 15 I CA 2.059 63.393 61.300 0.057 0.000 1.339 15 I CB -0.632 37.394 38.000 0.043 0.000 1.039 15 I HN 0.830 nan 8.210 nan 0.000 0.409 16 Y N 2.208 122.503 120.300 -0.010 0.000 2.062 16 Y HA -0.414 4.141 4.550 0.008 0.000 0.276 16 Y C 2.311 178.212 175.900 0.001 0.000 1.189 16 Y CA 2.237 60.336 58.100 -0.002 0.000 1.130 16 Y CB -0.386 38.078 38.460 0.007 0.000 0.959 16 Y HN 0.238 nan 8.280 nan 0.000 0.499 17 D N 0.158 120.667 120.400 0.182 0.000 2.097 17 D HA -0.182 4.462 4.640 0.007 0.000 0.195 17 D C 2.071 178.359 176.300 -0.020 0.000 0.989 17 D CA 1.677 55.716 54.000 0.065 0.000 0.827 17 D CB -0.314 40.556 40.800 0.117 0.000 0.966 17 D HN 0.454 nan 8.370 nan 0.000 0.456 18 K N 0.561 120.962 120.400 0.000 0.000 2.074 18 K HA -0.145 4.179 4.320 0.007 0.000 0.209 18 K C 2.274 178.845 176.600 -0.049 0.000 1.048 18 K CA 1.120 57.396 56.287 -0.018 0.000 0.926 18 K CB -0.261 32.235 32.500 -0.007 0.000 0.713 18 K HN 0.370 nan 8.250 nan 0.000 0.444 19 I N -3.787 116.738 120.570 -0.075 0.000 3.793 19 I HA 0.215 4.389 4.170 0.007 0.000 0.315 19 I C 0.773 176.812 176.117 -0.131 0.000 1.275 19 I CA 0.623 61.866 61.300 -0.096 0.000 1.214 19 I CB 0.471 38.412 38.000 -0.099 0.000 1.018 19 I HN 0.216 nan 8.210 nan 0.000 0.439 20 G N 0.813 109.514 108.800 -0.166 0.000 2.148 20 G HA2 0.093 4.057 3.960 0.007 0.000 0.157 20 G HA3 0.093 4.057 3.960 0.007 0.000 0.157 20 G C 0.673 175.409 174.900 -0.273 0.000 1.012 20 G CA -0.265 44.734 45.100 -0.169 0.000 0.677 20 G HN 1.288 nan 8.290 nan 0.000 0.506 21 G N -0.514 107.956 108.800 -0.550 0.000 2.601 21 G HA2 -0.164 3.801 3.960 0.007 0.000 0.252 21 G HA3 -0.164 3.801 3.960 0.007 0.000 0.252 21 G C 0.520 175.053 174.900 -0.611 0.000 1.294 21 G CA 1.136 45.613 45.100 -1.039 0.000 0.912 21 G HN 1.736 nan 8.290 nan 0.000 0.574 22 H N 1.053 119.927 119.070 -0.328 0.000 2.319 22 H HA -0.129 4.431 4.556 0.006 0.000 0.297 22 H C 2.708 178.022 175.328 -0.023 0.000 1.097 22 H CA 3.036 59.086 56.048 0.003 0.000 1.285 22 H CB -0.100 29.747 29.762 0.141 0.000 1.368 22 H HN 0.752 nan 8.280 nan 0.000 0.495 23 E N -0.229 120.006 120.200 0.058 0.000 2.118 23 E HA -0.203 4.151 4.350 0.007 0.000 0.195 23 E C 2.305 178.864 176.600 -0.068 0.000 0.992 23 E CA 1.112 57.521 56.400 0.015 0.000 0.804 23 E CB -0.343 29.377 29.700 0.032 0.000 0.741 23 E HN 0.528 nan 8.360 nan 0.000 0.458 24 A N 1.702 124.453 122.820 -0.114 0.000 1.929 24 A HA -0.070 4.254 4.320 0.007 0.000 0.216 24 A C 2.296 179.796 177.584 -0.140 0.000 1.176 24 A CA 1.160 53.121 52.037 -0.125 0.000 0.628 24 A CB -0.395 18.516 19.000 -0.149 0.000 0.816 24 A HN 0.280 nan 8.150 nan 0.000 0.444 25 I N 0.337 120.803 120.570 -0.173 0.000 2.179 25 I HA -0.229 3.945 4.170 0.007 0.000 0.242 25 I C 2.324 178.363 176.117 -0.129 0.000 1.088 25 I CA 1.506 62.718 61.300 -0.148 0.000 1.357 25 I CB -1.661 36.278 38.000 -0.102 0.000 1.051 25 I HN 0.472 nan 8.210 nan 0.000 0.409 26 E N 0.768 120.865 120.200 -0.170 0.000 2.085 26 E HA -0.184 4.170 4.350 0.007 0.000 0.194 26 E C 2.395 178.978 176.600 -0.028 0.000 0.994 26 E CA 1.368 57.717 56.400 -0.085 0.000 0.801 26 E CB -0.139 29.519 29.700 -0.070 0.000 0.743 26 E HN 0.306 nan 8.360 nan 0.000 0.453 27 V N 1.003 120.890 119.914 -0.045 0.000 2.358 27 V HA -0.204 3.920 4.120 0.007 0.000 0.246 27 V C 2.373 178.446 176.094 -0.035 0.000 1.047 27 V CA 1.216 63.498 62.300 -0.030 0.000 1.035 27 V CB -0.256 31.545 31.823 -0.038 0.000 0.658 27 V HN 0.108 nan 8.190 nan 0.000 0.452 28 V N -0.468 119.402 119.914 -0.073 0.000 2.358 28 V HA -0.182 3.942 4.120 0.007 0.000 0.246 28 V C 2.397 178.439 176.094 -0.086 0.000 1.047 28 V CA 1.735 63.969 62.300 -0.109 0.000 1.035 28 V CB -0.173 31.535 31.823 -0.191 0.000 0.658 28 V HN 0.396 nan 8.190 nan 0.000 0.452 29 V N 0.234 120.115 119.914 -0.054 0.000 2.343 29 V HA -0.250 3.874 4.120 0.007 0.000 0.247 29 V C 2.552 178.766 176.094 0.200 0.000 1.051 29 V CA 2.233 64.579 62.300 0.077 0.000 1.036 29 V CB -0.609 31.328 31.823 0.190 0.000 0.654 29 V HN 0.666 nan 8.190 nan 0.000 0.451 30 E N 1.065 121.346 120.200 0.136 0.000 2.058 30 E HA -0.286 4.068 4.350 0.007 0.000 0.194 30 E C 1.827 178.477 176.600 0.083 0.000 0.997 30 E CA 2.161 58.637 56.400 0.126 0.000 0.801 30 E CB -0.527 29.214 29.700 0.069 0.000 0.746 30 E HN 0.613 nan 8.360 nan 0.000 0.450 31 D N -1.242 119.183 120.400 0.041 0.000 2.144 31 D HA -0.153 4.491 4.640 0.007 0.000 0.200 31 D C 1.698 177.994 176.300 -0.005 0.000 0.978 31 D CA 1.083 55.088 54.000 0.008 0.000 0.833 31 D CB -0.398 40.399 40.800 -0.004 0.000 0.961 31 D HN 0.289 nan 8.370 nan 0.000 0.470 32 F N 0.150 119.989 119.950 -0.184 0.000 2.065 32 F HA -0.253 4.278 4.527 0.008 0.000 0.298 32 F C 1.754 177.334 175.800 -0.367 0.000 1.112 32 F CA 1.662 59.477 58.000 -0.309 0.000 1.212 32 F CB -0.829 37.903 39.000 -0.446 0.000 0.975 32 F HN 0.072 nan 8.300 nan 0.000 0.476 33 Y N -0.691 119.431 120.300 -0.297 0.000 2.314 33 Y HA -0.139 4.414 4.550 0.006 0.000 0.293 33 Y C 2.441 178.119 175.900 -0.370 0.000 1.129 33 Y CA 1.018 58.839 58.100 -0.465 0.000 1.201 33 Y CB -0.591 37.700 38.460 -0.281 0.000 0.999 33 Y HN -0.086 nan 8.280 nan 0.000 0.541 34 V N 0.481 120.334 119.914 -0.102 0.000 2.252 34 V HA -0.386 3.738 4.120 0.007 0.000 0.249 34 V C 2.231 178.198 176.094 -0.212 0.000 1.056 34 V CA 2.198 64.426 62.300 -0.120 0.000 1.022 34 V CB -0.601 31.180 31.823 -0.071 0.000 0.641 34 V HN 0.377 nan 8.190 nan 0.000 0.445 35 R N -0.517 119.814 120.500 -0.282 0.000 2.083 35 R HA -0.130 4.214 4.340 0.007 0.000 0.237 35 R C 2.229 178.083 176.300 -0.743 0.000 1.137 35 R CA 1.574 57.418 56.100 -0.427 0.000 0.951 35 R CB -0.723 29.366 30.300 -0.351 0.000 0.851 35 R HN 0.413 nan 8.270 nan 0.000 0.434 36 V N 1.597 121.041 119.914 -0.784 0.000 2.261 36 V HA -0.218 3.906 4.120 0.007 0.000 0.246 36 V C 2.277 178.138 176.094 -0.387 0.000 1.047 36 V CA 1.700 63.586 62.300 -0.689 0.000 1.015 36 V CB -0.418 30.938 31.823 -0.779 0.000 0.642 36 V HN 0.297 nan 8.190 nan 0.000 0.446 37 L N 0.033 121.051 121.223 -0.342 0.000 2.275 37 L HA -0.065 4.279 4.340 0.007 0.000 0.215 37 L C 2.417 179.218 176.870 -0.116 0.000 1.119 37 L CA 1.145 55.870 54.840 -0.191 0.000 0.790 37 L CB -0.603 41.352 42.059 -0.175 0.000 0.919 37 L HN 0.370 nan 8.230 nan 0.000 0.443 38 A N -1.509 121.219 122.820 -0.153 0.000 2.208 38 A HA -0.076 4.248 4.320 0.007 0.000 0.209 38 A C 0.743 178.292 177.584 -0.058 0.000 1.161 38 A CA 0.193 52.174 52.037 -0.094 0.000 0.782 38 A CB -0.224 18.716 19.000 -0.100 0.000 0.816 38 A HN 0.223 nan 8.150 nan 0.000 0.477 39 D N 0.358 120.715 120.400 -0.072 0.000 2.347 39 D HA 0.153 4.797 4.640 0.007 0.000 0.235 39 D C -0.279 176.074 176.300 0.088 0.000 1.149 39 D CA -0.333 53.686 54.000 0.032 0.000 0.850 39 D CB 0.659 41.506 40.800 0.078 0.000 1.061 39 D HN 0.087 nan 8.370 nan 0.000 0.487 40 D N 2.718 123.173 120.400 0.091 0.000 2.350 40 D HA -0.114 4.531 4.640 0.007 0.000 0.216 40 D C 1.322 177.704 176.300 0.138 0.000 0.968 40 D CA 0.721 54.777 54.000 0.094 0.000 0.894 40 D CB 0.393 41.234 40.800 0.069 0.000 0.909 40 D HN 0.635 nan 8.370 nan 0.000 0.520 41 Q N -0.451 119.466 119.800 0.194 0.000 2.378 41 Q HA 0.084 4.428 4.340 0.007 0.000 0.205 41 Q C 1.873 178.098 176.000 0.376 0.000 0.954 41 Q CA 0.510 56.485 55.803 0.288 0.000 0.901 41 Q CB 0.549 29.491 28.738 0.340 0.000 0.981 41 Q HN 0.328 nan 8.270 nan 0.000 0.483 42 L N -0.781 120.643 121.223 0.335 0.000 2.653 42 L HA 0.055 4.399 4.340 0.007 0.000 0.230 42 L C 2.363 179.540 176.870 0.512 0.000 1.055 42 L CA 0.435 55.554 54.840 0.465 0.000 0.880 42 L CB -0.046 42.221 42.059 0.348 0.000 1.195 42 L HN 0.111 nan 8.230 nan 0.000 0.492 43 S N 1.192 117.070 115.700 0.297 0.000 2.383 43 S HA -0.209 4.265 4.470 0.007 0.000 0.229 43 S C 2.125 176.895 174.600 0.282 0.000 1.030 43 S CA 1.075 59.437 58.200 0.270 0.000 1.002 43 S CB -0.495 62.772 63.200 0.111 0.000 0.829 43 S HN 0.322 nan 8.310 nan 0.000 0.467 44 A N 0.905 123.802 122.820 0.129 0.000 2.024 44 A HA 0.096 4.420 4.320 0.007 0.000 0.220 44 A C 1.836 179.373 177.584 -0.079 0.000 1.164 44 A CA 1.214 53.241 52.037 -0.016 0.000 0.643 44 A CB -1.152 17.765 19.000 -0.137 0.000 0.806 44 A HN 0.560 nan 8.150 nan 0.000 0.451 45 F N -1.494 118.414 119.950 -0.069 0.000 2.250 45 F HA -0.127 4.405 4.527 0.009 0.000 0.301 45 F C 1.327 176.850 175.800 -0.462 0.000 1.077 45 F CA 1.175 58.980 58.000 -0.326 0.000 1.348 45 F CB -0.282 38.390 39.000 -0.548 0.000 1.040 45 F HN 0.263 nan 8.300 nan 0.000 0.509 46 F N -1.936 118.097 119.950 0.138 0.000 2.664 46 F HA 0.146 4.676 4.527 0.006 0.000 0.303 46 F C 2.101 177.908 175.800 0.011 0.000 1.092 46 F CA 0.089 58.125 58.000 0.060 0.000 1.305 46 F CB -0.645 38.379 39.000 0.040 0.000 1.054 46 F HN -0.187 nan 8.300 nan 0.000 0.565 47 S N 0.734 116.500 115.700 0.110 0.000 2.374 47 S HA -0.172 4.302 4.470 0.007 0.000 0.227 47 S C 2.291 176.909 174.600 0.031 0.000 1.037 47 S CA 1.854 60.085 58.200 0.052 0.000 1.024 47 S CB -0.630 62.572 63.200 0.004 0.000 0.861 47 S HN 0.441 nan 8.310 nan 0.000 0.456 48 G N 0.148 108.955 108.800 0.012 0.000 3.088 48 G HA2 0.230 4.194 3.960 0.007 0.000 0.212 48 G HA3 0.230 4.194 3.960 0.007 0.000 0.212 48 G C 0.178 175.086 174.900 0.014 0.000 1.173 48 G CA 0.056 45.158 45.100 0.003 0.000 0.779 48 G HN 0.483 nan 8.290 nan 0.000 0.540 49 T N 1.137 115.718 114.554 0.044 0.000 2.799 49 T HA 0.194 4.548 4.350 0.007 0.000 0.286 49 T C 0.014 174.735 174.700 0.035 0.000 0.973 49 T CA -0.554 61.578 62.100 0.055 0.000 1.035 49 T CB 1.382 70.335 68.868 0.142 0.000 0.932 49 T HN 0.149 nan 8.240 nan 0.000 0.469 50 N N 4.083 122.792 118.700 0.014 0.000 2.406 50 N HA 0.011 4.755 4.740 0.007 0.000 0.269 50 N C 1.171 176.668 175.510 -0.022 0.000 1.210 50 N CA -0.271 52.777 53.050 -0.002 0.000 0.966 50 N CB 0.257 38.743 38.487 -0.002 0.000 1.293 50 N HN 0.434 nan 8.380 nan 0.000 0.491 51 M N 1.470 121.043 119.600 -0.045 0.000 2.213 51 M HA -0.101 4.383 4.480 0.007 0.000 0.263 51 M C 1.627 177.855 176.300 -0.121 0.000 1.062 51 M CA 0.935 56.161 55.300 -0.123 0.000 1.105 51 M CB -1.092 31.424 32.600 -0.141 0.000 1.385 51 M HN 0.418 nan 8.290 nan 0.000 0.417 52 S N -0.026 115.639 115.700 -0.059 0.000 2.356 52 S HA -0.130 4.345 4.470 0.007 0.000 0.223 52 S C 1.995 176.587 174.600 -0.013 0.000 1.032 52 S CA 1.191 59.372 58.200 -0.031 0.000 1.005 52 S CB -0.305 62.889 63.200 -0.010 0.000 0.867 52 S HN 0.438 nan 8.310 nan 0.000 0.449 53 R N 0.940 121.435 120.500 -0.009 0.000 2.073 53 R HA -0.011 4.333 4.340 0.007 0.000 0.234 53 R C 2.378 178.690 176.300 0.021 0.000 1.134 53 R CA 1.118 57.225 56.100 0.012 0.000 0.952 53 R CB -0.494 29.812 30.300 0.010 0.000 0.850 53 R HN 0.362 nan 8.270 nan 0.000 0.433 54 L N 1.070 122.282 121.223 -0.018 0.000 1.990 54 L HA -0.262 4.082 4.340 0.007 0.000 0.213 54 L C 2.120 178.995 176.870 0.007 0.000 1.072 54 L CA 1.932 56.759 54.840 -0.022 0.000 0.755 54 L CB -0.282 41.701 42.059 -0.127 0.000 0.889 54 L HN 0.265 nan 8.230 nan 0.000 0.432 55 K N -0.624 119.729 120.400 -0.079 0.000 2.057 55 K HA -0.145 4.179 4.320 0.007 0.000 0.207 55 K C 1.971 178.682 176.600 0.185 0.000 1.049 55 K CA 1.238 57.572 56.287 0.079 0.000 0.931 55 K CB -0.533 31.994 32.500 0.046 0.000 0.714 55 K HN 0.518 nan 8.250 nan 0.000 0.440 56 G N 2.082 110.959 108.800 0.129 0.000 2.446 56 G HA2 -0.271 3.693 3.960 0.007 0.000 0.217 56 G HA3 -0.271 3.693 3.960 0.007 0.000 0.217 56 G C 1.397 176.422 174.900 0.207 0.000 1.168 56 G CA 0.801 45.993 45.100 0.154 0.000 0.771 56 G HN 0.105 nan 8.290 nan 0.000 0.551 57 K N 0.967 121.492 120.400 0.209 0.000 2.097 57 K HA 0.085 4.409 4.320 0.007 0.000 0.205 57 K C 2.818 179.657 176.600 0.399 0.000 1.050 57 K CA 1.140 57.609 56.287 0.303 0.000 0.938 57 K CB -0.756 31.906 32.500 0.270 0.000 0.718 57 K HN 0.294 nan 8.250 nan 0.000 0.442 58 A N 1.065 124.103 122.820 0.364 0.000 1.930 58 A HA -0.088 4.236 4.320 0.007 0.000 0.217 58 A C 2.511 180.364 177.584 0.449 0.000 1.175 58 A CA 1.268 53.553 52.037 0.414 0.000 0.627 58 A CB -0.605 18.791 19.000 0.660 0.000 0.815 58 A HN 0.036 nan 8.150 nan 0.000 0.443 59 V N 0.307 120.445 119.914 0.372 0.000 2.255 59 V HA -0.328 3.796 4.120 0.007 0.000 0.247 59 V C 2.454 178.716 176.094 0.279 0.000 1.051 59 V CA 2.509 64.974 62.300 0.274 0.000 1.018 59 V CB -0.903 31.017 31.823 0.161 0.000 0.641 59 V HN 0.665 nan 8.190 nan 0.000 0.445 60 E N -0.795 119.591 120.200 0.310 0.000 2.051 60 E HA -0.243 4.111 4.350 0.007 0.000 0.192 60 E C 2.035 178.800 176.600 0.275 0.000 0.991 60 E CA 1.631 58.222 56.400 0.320 0.000 0.799 60 E CB -0.281 29.642 29.700 0.371 0.000 0.748 60 E HN 0.603 nan 8.360 nan 0.000 0.449 61 F N 0.710 120.715 119.950 0.093 0.000 2.046 61 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 61 F C 1.882 177.508 175.800 -0.291 0.000 1.123 61 F CA 1.628 59.399 58.000 -0.382 0.000 1.199 61 F CB -0.360 38.172 39.000 -0.781 0.000 0.972 61 F HN -0.072 nan 8.300 nan 0.000 0.474 62 F N 0.235 120.221 119.950 0.060 0.000 2.171 62 F HA -0.159 4.374 4.527 0.010 0.000 0.300 62 F C 2.564 178.332 175.800 -0.053 0.000 1.090 62 F CA 1.029 59.006 58.000 -0.038 0.000 1.293 62 F CB -1.172 37.832 39.000 0.007 0.000 1.013 62 F HN 0.095 nan 8.300 nan 0.000 0.486 63 A N 0.285 123.225 122.820 0.201 0.000 1.865 63 A HA -0.172 4.152 4.320 0.007 0.000 0.217 63 A C 2.405 179.984 177.584 -0.009 0.000 1.191 63 A CA 2.020 54.193 52.037 0.227 0.000 0.623 63 A CB -1.362 17.814 19.000 0.294 0.000 0.826 63 A HN 0.325 nan 8.150 nan 0.000 0.444 64 A N -0.377 122.383 122.820 -0.100 0.000 1.902 64 A HA 0.187 4.511 4.320 0.007 0.000 0.217 64 A C 2.484 179.921 177.584 -0.244 0.000 1.181 64 A CA 2.070 54.002 52.037 -0.176 0.000 0.623 64 A CB -0.987 17.931 19.000 -0.138 0.000 0.818 64 A HN 1.124 nan 8.150 nan 0.000 0.443 65 A N -0.613 121.971 122.820 -0.394 0.000 2.015 65 A HA 0.101 4.425 4.320 0.007 0.000 0.219 65 A C 1.778 179.275 177.584 -0.146 0.000 1.163 65 A CA 1.248 53.052 52.037 -0.389 0.000 0.646 65 A CB -0.407 18.205 19.000 -0.646 0.000 0.806 65 A HN 0.460 nan 8.150 nan 0.000 0.448 66 L N -1.428 119.763 121.223 -0.053 0.000 2.700 66 L HA 0.313 4.657 4.340 0.007 0.000 0.234 66 L C 1.366 178.259 176.870 0.039 0.000 1.156 66 L CA 0.436 55.297 54.840 0.036 0.000 0.946 66 L CB 0.042 42.170 42.059 0.116 0.000 1.216 66 L HN 0.532 nan 8.230 nan 0.000 0.493 67 G N -0.146 108.621 108.800 -0.055 0.000 2.144 67 G HA2 -0.203 3.761 3.960 0.007 0.000 0.218 67 G HA3 -0.203 3.761 3.960 0.007 0.000 0.218 67 G C 0.543 175.300 174.900 -0.238 0.000 0.988 67 G CA -0.287 44.759 45.100 -0.090 0.000 0.659 67 G HN 0.494 nan 8.290 nan 0.000 0.522 68 G N 0.134 108.628 108.800 -0.511 0.000 2.606 68 G HA2 0.539 4.503 3.960 0.007 0.000 0.252 68 G HA3 0.539 4.503 3.960 0.007 0.000 0.252 68 G C -0.323 174.247 174.900 -0.551 0.000 1.206 68 G CA -0.131 44.252 45.100 -1.195 0.000 0.861 68 G HN 0.159 nan 8.290 nan 0.000 0.561 69 P HA 0.087 nan 4.420 nan 0.000 0.249 69 P C 0.288 177.512 177.300 -0.127 0.000 1.229 69 P CA 0.453 63.434 63.100 -0.199 0.000 0.788 69 P CB 0.606 32.231 31.700 -0.125 0.000 1.072 70 E N 1.589 121.713 120.200 -0.125 0.000 2.231 70 E HA 0.309 4.663 4.350 0.007 0.000 0.277 70 E C -2.159 174.442 176.600 0.002 0.000 0.999 70 E CA -2.296 54.088 56.400 -0.027 0.000 0.827 70 E CB 0.999 30.722 29.700 0.038 0.000 1.101 70 E HN 0.153 nan 8.360 nan 0.000 0.393 71 P HA -0.005 nan 4.420 nan 0.000 0.278 71 P C -1.241 176.131 177.300 0.121 0.000 1.238 71 P CA -0.262 62.867 63.100 0.047 0.000 0.794 71 P CB 0.444 32.156 31.700 0.021 0.000 0.955 72 Y N 1.991 122.294 120.300 0.005 0.000 2.359 72 Y HA 0.276 4.828 4.550 0.004 0.000 0.334 72 Y C 1.062 176.999 175.900 0.062 0.000 1.058 72 Y CA 0.088 58.219 58.100 0.051 0.000 1.244 72 Y CB 0.632 39.125 38.460 0.055 0.000 1.187 72 Y HN 0.430 nan 8.280 nan 0.000 0.510 73 T N 1.866 116.169 114.554 -0.418 0.000 3.182 73 T HA 0.458 4.812 4.350 0.007 0.000 0.277 73 T C 0.628 175.011 174.700 -0.528 0.000 1.013 73 T CA 0.059 61.928 62.100 -0.385 0.000 0.900 73 T CB -0.459 68.326 68.868 -0.139 0.000 1.098 73 T HN 0.734 nan 8.240 nan 0.000 0.543 74 G N 1.009 109.134 108.800 -1.125 0.000 2.583 74 G HA2 0.686 4.650 3.960 0.007 0.000 0.280 74 G HA3 0.686 4.650 3.960 0.007 0.000 0.280 74 G C -0.131 174.536 174.900 -0.388 0.000 1.376 74 G CA -0.590 44.152 45.100 -0.597 0.000 1.043 74 G HN 0.619 nan 8.290 nan 0.000 0.538 75 A N -0.379 122.426 122.820 -0.025 0.000 2.286 75 A HA 0.722 5.046 4.320 0.007 0.000 0.286 75 A C -2.255 175.457 177.584 0.214 0.000 1.097 75 A CA -1.095 50.978 52.037 0.060 0.000 0.821 75 A CB 0.201 19.223 19.000 0.036 0.000 1.076 75 A HN 0.432 nan 8.150 nan 0.000 0.490 76 P HA 0.014 nan 4.420 nan 0.000 0.266 76 P C 1.001 178.399 177.300 0.163 0.000 1.195 76 P CA -0.125 63.089 63.100 0.190 0.000 0.768 76 P CB 0.277 32.049 31.700 0.120 0.000 0.838 77 M N 2.333 122.025 119.600 0.153 0.000 2.108 77 M HA -0.186 4.298 4.480 0.007 0.000 0.261 77 M C 1.820 178.257 176.300 0.229 0.000 1.066 77 M CA 1.990 57.388 55.300 0.162 0.000 1.107 77 M CB -1.184 31.422 32.600 0.009 0.000 1.356 77 M HN 0.441 nan 8.290 nan 0.000 0.406 78 K N 0.051 120.526 120.400 0.125 0.000 2.026 78 K HA -0.211 4.113 4.320 0.007 0.000 0.208 78 K C 2.127 178.786 176.600 0.097 0.000 1.048 78 K CA 1.519 57.865 56.287 0.099 0.000 0.929 78 K CB -0.150 32.386 32.500 0.060 0.000 0.713 78 K HN 0.360 nan 8.250 nan 0.000 0.439 79 Q N 0.394 120.240 119.800 0.077 0.000 2.084 79 Q HA -0.148 4.196 4.340 0.007 0.000 0.202 79 Q C 1.950 177.963 176.000 0.022 0.000 0.978 79 Q CA 1.665 57.495 55.803 0.046 0.000 0.844 79 Q CB 0.087 28.849 28.738 0.040 0.000 0.898 79 Q HN 0.203 nan 8.270 nan 0.000 0.426 80 V N 0.286 120.204 119.914 0.007 0.000 2.295 80 V HA -0.258 3.866 4.120 0.007 0.000 0.246 80 V C 1.609 177.581 176.094 -0.203 0.000 1.049 80 V CA 2.384 64.607 62.300 -0.128 0.000 1.024 80 V CB -0.571 31.117 31.823 -0.225 0.000 0.648 80 V HN 0.475 nan 8.190 nan 0.000 0.447 81 H N -1.736 117.334 119.070 -0.001 0.000 2.547 81 H HA 0.169 4.729 4.556 0.006 0.000 0.272 81 H C 1.419 176.750 175.328 0.006 0.000 0.971 81 H CA -0.027 56.018 56.048 -0.006 0.000 1.245 81 H CB 0.163 29.922 29.762 -0.005 0.000 1.440 81 H HN 0.420 nan 8.280 nan 0.000 0.540 82 Q N 0.371 120.238 119.800 0.112 0.000 2.364 82 Q HA 0.162 4.506 4.340 0.007 0.000 0.267 82 Q C 0.781 176.813 176.000 0.054 0.000 0.999 82 Q CA 0.749 56.598 55.803 0.075 0.000 0.886 82 Q CB 0.430 29.201 28.738 0.055 0.000 1.243 82 Q HN 0.654 nan 8.270 nan 0.000 0.415 83 G N 3.390 112.223 108.800 0.055 0.000 2.199 83 G HA2 -0.308 3.656 3.960 0.007 0.000 0.254 83 G HA3 -0.308 3.656 3.960 0.007 0.000 0.254 83 G C 0.663 175.597 174.900 0.057 0.000 0.982 83 G CA 0.388 45.515 45.100 0.045 0.000 0.632 83 G HN 0.723 nan 8.290 nan 0.000 0.529 84 R N 0.669 121.217 120.500 0.080 0.000 2.310 84 R HA 0.376 4.721 4.340 0.007 0.000 0.202 84 R C 1.886 178.311 176.300 0.208 0.000 0.933 84 R CA 0.646 56.816 56.100 0.117 0.000 1.054 84 R CB -0.077 30.288 30.300 0.108 0.000 0.985 84 R HN 1.265 nan 8.270 nan 0.000 0.489 85 G N 2.004 110.907 108.800 0.172 0.000 2.249 85 G HA2 -0.279 3.685 3.960 0.007 0.000 0.273 85 G HA3 -0.279 3.685 3.960 0.007 0.000 0.273 85 G C 0.077 175.185 174.900 0.348 0.000 1.036 85 G CA -0.005 45.225 45.100 0.216 0.000 0.824 85 G HN 0.290 nan 8.290 nan 0.000 0.504 86 I N 1.825 122.546 120.570 0.252 0.000 2.352 86 I HA 0.379 4.553 4.170 0.007 0.000 0.290 86 I C 1.267 177.540 176.117 0.261 0.000 1.036 86 I CA 0.069 61.471 61.300 0.170 0.000 1.336 86 I CB 1.062 39.040 38.000 -0.036 0.000 1.407 86 I HN 0.316 nan 8.210 nan 0.000 0.497 87 T N 1.968 116.789 114.554 0.445 0.000 2.923 87 T HA 0.288 4.642 4.350 0.007 0.000 0.281 87 T C 0.806 175.611 174.700 0.174 0.000 0.995 87 T CA -0.816 61.426 62.100 0.237 0.000 0.985 87 T CB 1.407 70.375 68.868 0.167 0.000 1.114 87 T HN 0.485 nan 8.240 nan 0.000 0.548 88 M N 0.277 119.937 119.600 0.101 0.000 2.202 88 M HA -0.019 4.465 4.480 0.007 0.000 0.262 88 M C 2.010 178.383 176.300 0.123 0.000 1.063 88 M CA 1.744 57.098 55.300 0.089 0.000 1.097 88 M CB -1.423 31.196 32.600 0.031 0.000 1.382 88 M HN 0.963 nan 8.290 nan 0.000 0.413 89 H N -0.987 118.067 119.070 -0.028 0.000 2.319 89 H HA -0.169 4.391 4.556 0.007 0.000 0.299 89 H C 1.893 177.183 175.328 -0.065 0.000 1.092 89 H CA 2.499 58.492 56.048 -0.091 0.000 1.302 89 H CB -0.143 29.496 29.762 -0.206 0.000 1.373 89 H HN 0.497 nan 8.280 nan 0.000 0.497 90 H N -1.151 117.961 119.070 0.070 0.000 2.357 90 H HA -0.134 4.425 4.556 0.006 0.000 0.301 90 H C 2.187 177.496 175.328 -0.031 0.000 1.082 90 H CA 1.300 57.336 56.048 -0.019 0.000 1.342 90 H CB -0.881 28.858 29.762 -0.038 0.000 1.389 90 H HN 0.417 nan 8.280 nan 0.000 0.511 91 F N 2.069 122.031 119.950 0.019 0.000 2.126 91 F HA -0.248 4.284 4.527 0.009 0.000 0.299 91 F C 2.496 178.279 175.800 -0.028 0.000 1.096 91 F CA 1.438 59.432 58.000 -0.010 0.000 1.255 91 F CB -0.071 38.916 39.000 -0.022 0.000 0.997 91 F HN -0.034 nan 8.300 nan 0.000 0.479 92 S N 0.770 116.544 115.700 0.124 0.000 2.383 92 S HA -0.137 4.337 4.470 0.007 0.000 0.227 92 S C 2.077 176.591 174.600 -0.144 0.000 1.026 92 S CA 1.355 59.561 58.200 0.010 0.000 0.981 92 S CB -0.503 62.705 63.200 0.013 0.000 0.818 92 S HN 0.364 nan 8.310 nan 0.000 0.472 93 L N 0.952 122.053 121.223 -0.204 0.000 2.017 93 L HA -0.080 4.264 4.340 0.007 0.000 0.208 93 L C 2.383 179.122 176.870 -0.217 0.000 1.073 93 L CA 0.916 55.606 54.840 -0.249 0.000 0.745 93 L CB -0.805 41.151 42.059 -0.172 0.000 0.894 93 L HN 0.196 nan 8.230 nan 0.000 0.432 94 V N 0.267 120.133 119.914 -0.080 0.000 2.295 94 V HA -0.311 3.813 4.120 0.007 0.000 0.246 94 V C 2.799 178.886 176.094 -0.012 0.000 1.049 94 V CA 1.888 64.204 62.300 0.027 0.000 1.024 94 V CB -0.876 30.937 31.823 -0.016 0.000 0.648 94 V HN 0.489 nan 8.190 nan 0.000 0.447 95 A N 0.415 123.089 122.820 -0.245 0.000 1.908 95 A HA -0.139 4.185 4.320 0.007 0.000 0.218 95 A C 2.422 179.934 177.584 -0.120 0.000 1.181 95 A CA 2.055 53.964 52.037 -0.213 0.000 0.627 95 A CB -1.269 17.594 19.000 -0.230 0.000 0.818 95 A HN 0.548 nan 8.150 nan 0.000 0.445 96 G N -1.291 107.413 108.800 -0.160 0.000 2.440 96 G HA2 -0.272 3.692 3.960 0.007 0.000 0.218 96 G HA3 -0.272 3.692 3.960 0.007 0.000 0.218 96 G C 1.491 176.297 174.900 -0.156 0.000 1.154 96 G CA 1.141 46.129 45.100 -0.187 0.000 0.767 96 G HN 0.671 nan 8.290 nan 0.000 0.552 97 H N -0.360 118.709 119.070 -0.002 0.000 2.389 97 H HA 0.000 4.560 4.556 0.006 0.000 0.299 97 H C 2.528 177.921 175.328 0.108 0.000 1.081 97 H CA 1.184 57.248 56.048 0.027 0.000 1.345 97 H CB -0.471 29.267 29.762 -0.040 0.000 1.393 97 H HN 0.292 nan 8.280 nan 0.000 0.520 98 L N 1.074 122.438 121.223 0.235 0.000 2.012 98 L HA -0.105 4.239 4.340 0.007 0.000 0.210 98 L C 2.557 179.351 176.870 -0.127 0.000 1.073 98 L CA 1.856 56.647 54.840 -0.082 0.000 0.748 98 L CB -0.878 40.951 42.059 -0.384 0.000 0.891 98 L HN 0.180 nan 8.230 nan 0.000 0.431 99 A N -0.874 121.893 122.820 -0.088 0.000 1.908 99 A HA -0.233 4.091 4.320 0.007 0.000 0.218 99 A C 1.998 179.551 177.584 -0.052 0.000 1.181 99 A CA 1.959 53.949 52.037 -0.079 0.000 0.627 99 A CB -0.844 18.117 19.000 -0.065 0.000 0.818 99 A HN 0.549 nan 8.150 nan 0.000 0.445 100 D N 0.026 120.414 120.400 -0.019 0.000 2.117 100 D HA -0.032 4.612 4.640 0.007 0.000 0.198 100 D C 2.248 178.544 176.300 -0.007 0.000 0.982 100 D CA 1.466 55.465 54.000 -0.001 0.000 0.828 100 D CB -0.472 40.352 40.800 0.039 0.000 0.967 100 D HN 0.425 nan 8.370 nan 0.000 0.464 101 A N 0.676 123.495 122.820 -0.002 0.000 1.902 101 A HA -0.132 4.192 4.320 0.007 0.000 0.217 101 A C 2.389 179.930 177.584 -0.070 0.000 1.181 101 A CA 0.969 52.989 52.037 -0.027 0.000 0.623 101 A CB -0.797 18.194 19.000 -0.015 0.000 0.818 101 A HN 0.199 nan 8.150 nan 0.000 0.443 102 L N -0.857 120.305 121.223 -0.101 0.000 2.056 102 L HA -0.152 4.192 4.340 0.007 0.000 0.207 102 L C 2.820 179.647 176.870 -0.072 0.000 1.078 102 L CA 1.739 56.514 54.840 -0.109 0.000 0.749 102 L CB -0.786 41.195 42.059 -0.131 0.000 0.901 102 L HN 0.346 nan 8.230 nan 0.000 0.433 103 T N -0.162 114.359 114.554 -0.056 0.000 2.708 103 T HA -0.198 4.157 4.350 0.007 0.000 0.266 103 T C 1.996 176.675 174.700 -0.035 0.000 1.037 103 T CA 1.383 63.458 62.100 -0.041 0.000 1.146 103 T CB -0.299 68.550 68.868 -0.032 0.000 0.865 103 T HN 0.446 nan 8.240 nan 0.000 0.435 104 A N 1.300 124.101 122.820 -0.032 0.000 1.978 104 A HA 0.153 4.477 4.320 0.007 0.000 0.220 104 A C 2.455 180.020 177.584 -0.032 0.000 1.170 104 A CA 1.706 53.727 52.037 -0.027 0.000 0.636 104 A CB -0.825 18.162 19.000 -0.021 0.000 0.810 104 A HN 0.518 nan 8.150 nan 0.000 0.448 105 A N -1.940 120.854 122.820 -0.044 0.000 2.208 105 A HA 0.401 4.725 4.320 0.007 0.000 0.209 105 A C 1.786 179.342 177.584 -0.046 0.000 1.161 105 A CA 1.224 53.232 52.037 -0.049 0.000 0.782 105 A CB -0.867 18.093 19.000 -0.067 0.000 0.816 105 A HN 1.903 nan 8.150 nan 0.000 0.477 106 G N -1.418 107.357 108.800 -0.041 0.000 2.132 106 G HA2 -0.186 3.778 3.960 0.007 0.000 0.234 106 G HA3 -0.186 3.778 3.960 0.007 0.000 0.234 106 G C 0.108 174.984 174.900 -0.041 0.000 0.989 106 G CA 0.056 45.135 45.100 -0.036 0.000 0.676 106 G HN 0.770 nan 8.290 nan 0.000 0.522 107 V N 1.834 121.719 119.914 -0.049 0.000 2.521 107 V HA 0.326 4.450 4.120 0.007 0.000 0.286 107 V C -1.113 174.956 176.094 -0.042 0.000 1.034 107 V CA -1.077 61.193 62.300 -0.051 0.000 1.045 107 V CB 0.967 32.750 31.823 -0.067 0.000 0.974 107 V HN 0.186 nan 8.190 nan 0.000 0.480 108 P HA 0.047 nan 4.420 nan 0.000 0.266 108 P C 0.977 178.260 177.300 -0.029 0.000 1.195 108 P CA 0.139 63.223 63.100 -0.028 0.000 0.768 108 P CB 0.534 32.220 31.700 -0.023 0.000 0.838 109 S N 2.112 117.797 115.700 -0.025 0.000 2.400 109 S HA -0.235 4.239 4.470 0.007 0.000 0.232 109 S C 1.294 175.880 174.600 -0.022 0.000 1.025 109 S CA 1.222 59.407 58.200 -0.025 0.000 0.993 109 S CB -0.889 62.299 63.200 -0.021 0.000 0.808 109 S HN 0.547 nan 8.310 nan 0.000 0.478 110 E N 1.010 121.199 120.200 -0.018 0.000 2.150 110 E HA -0.087 4.267 4.350 0.007 0.000 0.193 110 E C 1.948 178.539 176.600 -0.016 0.000 0.985 110 E CA 1.489 57.880 56.400 -0.014 0.000 0.814 110 E CB -0.714 28.979 29.700 -0.011 0.000 0.752 110 E HN 0.590 nan 8.360 nan 0.000 0.466 111 T N 1.802 116.344 114.554 -0.020 0.000 2.857 111 T HA -0.033 4.321 4.350 0.007 0.000 0.266 111 T C 2.057 176.739 174.700 -0.030 0.000 1.048 111 T CA 0.632 62.718 62.100 -0.023 0.000 1.139 111 T CB -0.117 68.735 68.868 -0.027 0.000 0.874 111 T HN 0.112 nan 8.240 nan 0.000 0.455 112 I N 1.213 121.761 120.570 -0.037 0.000 2.226 112 I HA -0.172 4.002 4.170 0.007 0.000 0.245 112 I C 2.716 178.813 176.117 -0.034 0.000 1.100 112 I CA 1.087 62.359 61.300 -0.048 0.000 1.374 112 I CB -0.765 37.204 38.000 -0.052 0.000 1.057 112 I HN 0.208 nan 8.210 nan 0.000 0.413 113 T N 0.003 114.543 114.554 -0.023 0.000 2.720 113 T HA -0.256 4.098 4.350 0.007 0.000 0.268 113 T C 1.816 176.513 174.700 -0.005 0.000 1.037 113 T CA 1.714 63.807 62.100 -0.012 0.000 1.144 113 T CB -0.271 68.591 68.868 -0.009 0.000 0.864 113 T HN 0.436 nan 8.240 nan 0.000 0.444 114 E N 0.411 120.607 120.200 -0.007 0.000 2.085 114 E HA -0.135 4.219 4.350 0.007 0.000 0.194 114 E C 2.119 178.722 176.600 0.005 0.000 0.994 114 E CA 1.116 57.516 56.400 -0.000 0.000 0.801 114 E CB -0.238 29.460 29.700 -0.002 0.000 0.743 114 E HN 0.497 nan 8.360 nan 0.000 0.453 115 I N 0.738 121.305 120.570 -0.005 0.000 2.226 115 I HA -0.285 3.889 4.170 0.007 0.000 0.245 115 I C 2.348 178.476 176.117 0.019 0.000 1.100 115 I CA 0.785 62.086 61.300 0.001 0.000 1.374 115 I CB -0.140 37.838 38.000 -0.038 0.000 1.057 115 I HN 0.195 nan 8.210 nan 0.000 0.413 116 L N 0.266 121.494 121.223 0.007 0.000 2.042 116 L HA -0.171 4.173 4.340 0.007 0.000 0.210 116 L C 2.657 179.560 176.870 0.054 0.000 1.076 116 L CA 1.600 56.457 54.840 0.029 0.000 0.749 116 L CB -1.197 40.871 42.059 0.014 0.000 0.893 116 L HN 0.340 nan 8.230 nan 0.000 0.432 117 G N -0.585 108.237 108.800 0.037 0.000 2.450 117 G HA2 -0.185 3.779 3.960 0.007 0.000 0.220 117 G HA3 -0.185 3.779 3.960 0.007 0.000 0.220 117 G C 1.552 176.479 174.900 0.045 0.000 1.130 117 G CA 0.953 46.075 45.100 0.036 0.000 0.760 117 G HN 0.229 nan 8.290 nan 0.000 0.557 118 V N 0.923 120.868 119.914 0.051 0.000 2.379 118 V HA -0.047 4.077 4.120 0.007 0.000 0.245 118 V C 2.635 178.787 176.094 0.097 0.000 1.044 118 V CA 0.904 63.239 62.300 0.058 0.000 1.036 118 V CB -0.176 31.677 31.823 0.051 0.000 0.664 118 V HN 0.227 nan 8.190 nan 0.000 0.453 119 I N 0.567 121.216 120.570 0.132 0.000 2.400 119 I HA -0.004 4.170 4.170 0.007 0.000 0.248 119 I C 2.679 178.956 176.117 0.266 0.000 1.109 119 I CA 1.367 62.789 61.300 0.203 0.000 1.425 119 I CB -1.658 36.461 38.000 0.198 0.000 1.094 119 I HN 0.236 nan 8.210 nan 0.000 0.425 120 A N 1.922 124.873 122.820 0.218 0.000 1.892 120 A HA -0.156 4.168 4.320 0.007 0.000 0.218 120 A C 0.057 177.674 177.584 0.054 0.000 1.188 120 A CA 1.914 54.083 52.037 0.219 0.000 0.631 120 A CB -2.178 16.902 19.000 0.133 0.000 0.822 120 A HN 0.296 nan 8.150 nan 0.000 0.447 121 P HA -0.093 nan 4.420 nan 0.000 0.223 121 P C 1.077 178.348 177.300 -0.047 0.000 1.144 121 P CA 0.698 63.786 63.100 -0.021 0.000 0.783 121 P CB -0.147 31.557 31.700 0.007 0.000 0.771 122 L N -1.483 119.747 121.223 0.011 0.000 2.465 122 L HA -0.024 4.320 4.340 0.007 0.000 0.224 122 L C 2.306 179.071 176.870 -0.176 0.000 1.145 122 L CA 0.611 55.453 54.840 0.002 0.000 0.834 122 L CB -0.890 41.245 42.059 0.126 0.000 0.944 122 L HN -0.031 nan 8.230 nan 0.000 0.451 123 A N 0.483 122.966 122.820 -0.561 0.000 2.032 123 A HA -0.205 4.119 4.320 0.007 0.000 0.221 123 A C 2.355 179.670 177.584 -0.449 0.000 1.165 123 A CA 2.025 53.430 52.037 -1.053 0.000 0.645 123 A CB -0.844 17.341 19.000 -1.357 0.000 0.807 123 A HN 0.355 nan 8.150 nan 0.000 0.453 124 V N -1.906 117.850 119.914 -0.263 0.000 2.295 124 V HA -0.224 3.900 4.120 0.007 0.000 0.246 124 V C 1.741 177.775 176.094 -0.099 0.000 1.049 124 V CA 2.469 64.682 62.300 -0.145 0.000 1.024 124 V CB -0.920 30.848 31.823 -0.091 0.000 0.648 124 V HN 0.396 nan 8.190 nan 0.000 0.447 125 D N 0.122 120.470 120.400 -0.086 0.000 2.277 125 D HA 0.026 4.670 4.640 0.007 0.000 0.208 125 D C 2.115 178.390 176.300 -0.042 0.000 0.962 125 D CA 1.187 55.164 54.000 -0.038 0.000 0.865 125 D CB 0.234 41.025 40.800 -0.015 0.000 0.939 125 D HN 0.465 nan 8.370 nan 0.000 0.510 126 V N 0.402 120.244 119.914 -0.120 0.000 2.500 126 V HA -0.020 4.104 4.120 0.007 0.000 0.243 126 V C 1.412 177.500 176.094 -0.010 0.000 1.039 126 V CA 1.356 63.571 62.300 -0.142 0.000 1.053 126 V CB -0.169 31.566 31.823 -0.146 0.000 0.695 126 V HN 0.267 nan 8.190 nan 0.000 0.463 127 T N -1.794 112.731 114.554 -0.048 0.000 2.897 127 T HA 0.461 4.815 4.350 0.007 0.000 0.278 127 T C 0.806 175.519 174.700 0.021 0.000 0.981 127 T CA 0.234 62.336 62.100 0.002 0.000 0.973 127 T CB 1.770 70.612 68.868 -0.044 0.000 1.092 127 T HN 0.334 nan 8.240 nan 0.000 0.543 128 S N -1.003 114.728 115.700 0.052 0.000 3.084 128 S HA 0.408 4.882 4.470 0.007 0.000 0.262 128 S C 1.523 176.152 174.600 0.048 0.000 1.081 128 S CA 0.139 58.369 58.200 0.049 0.000 0.855 128 S CB -1.126 62.115 63.200 0.069 0.000 0.857 128 S HN 1.269 nan 8.310 nan 0.000 0.449 129 G N 0.000 108.844 108.800 0.073 0.000 5.446 129 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 129 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 129 G CA 0.000 45.138 45.100 0.064 0.000 0.502 129 G HN 0.000 nan 8.290 nan 0.000 0.925