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 2p0n_1_B DATA FIRST_RESID 12 DATA SEQUENCE AEPIEXLYAC HGKVRRFCGQ VAXLSDYIAE NGCNQIVLQT IRQIAQYFNV DATA SEQUENCE AAPLHHEDEE ENFFPLLLQY APQAQESVDE LLRQHIGLHD NWAAVSAEFA DATA SEQUENCE KLEADNAYVP DEEAFKRFVA GYDVHLAIEE PLFDXGNTFI PKEKLTEIGE DATA SEQUENCE IXAARRRK 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 12 A HA 0.000 nan 4.320 nan 0.000 0.244 12 A C 0.000 177.570 177.584 -0.023 0.000 1.274 12 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 12 A CB 0.000 18.990 19.000 -0.016 0.000 0.831 13 E N 1.185 121.367 120.200 -0.030 0.000 2.916 13 E HA 0.315 4.665 4.350 -0.000 0.000 0.217 13 E C -2.070 174.493 176.600 -0.062 0.000 1.100 13 E CA -1.709 54.670 56.400 -0.035 0.000 0.891 13 E CB 1.621 31.304 29.700 -0.028 0.000 1.311 13 E HN 0.322 nan 8.360 nan 0.000 0.421 14 P HA -0.145 nan 4.420 nan 0.000 0.218 14 P C 1.130 178.286 177.300 -0.241 0.000 1.149 14 P CA 1.037 64.065 63.100 -0.121 0.000 0.817 14 P CB 0.414 32.065 31.700 -0.082 0.000 0.785 15 I N -0.008 120.418 120.570 -0.241 0.000 2.394 15 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 15 I C 1.685 177.651 176.117 -0.252 0.000 1.136 15 I CA 0.558 61.607 61.300 -0.418 0.000 1.425 15 I CB -0.829 37.011 38.000 -0.267 0.000 1.079 15 I HN 0.100 nan 8.210 nan 0.000 0.425 19 Y N 1.497 121.610 120.300 -0.312 0.000 2.224 19 Y HA -0.151 4.399 4.550 -0.000 0.000 0.289 19 Y C 2.565 178.439 175.900 -0.044 0.000 1.146 19 Y CA 1.799 59.845 58.100 -0.091 0.000 1.182 19 Y CB -0.454 37.991 38.460 -0.026 0.000 0.983 19 Y HN 0.271 nan 8.280 nan 0.000 0.524 20 A N -1.052 121.818 122.820 0.084 0.000 1.902 20 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 20 A C 2.392 179.973 177.584 -0.005 0.000 1.181 20 A CA 1.793 53.844 52.037 0.024 0.000 0.623 20 A CB -1.432 17.563 19.000 -0.009 0.000 0.818 20 A HN 0.552 nan 8.150 nan 0.000 0.443 21 C N -1.273 118.013 119.300 -0.023 0.000 2.429 21 C HA -0.111 4.349 4.460 -0.000 0.000 0.277 21 C C 2.494 177.465 174.990 -0.031 0.000 1.262 21 C CA 1.024 60.000 59.018 -0.070 0.000 1.733 21 C CB -1.836 25.770 27.740 -0.223 0.000 2.010 21 C HN 0.698 nan 8.230 nan 0.000 0.483 22 H N -0.098 118.930 119.070 -0.069 0.000 2.387 22 H HA -0.094 4.462 4.556 -0.000 0.000 0.299 22 H C 2.488 177.789 175.328 -0.044 0.000 1.099 22 H CA 1.012 57.065 56.048 0.009 0.000 1.315 22 H CB -0.295 29.588 29.762 0.202 0.000 1.380 22 H HN 0.589 nan 8.280 nan 0.000 0.513 23 G N 1.064 109.915 108.800 0.085 0.000 2.440 23 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.218 23 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.218 23 G C 1.599 176.376 174.900 -0.205 0.000 1.154 23 G CA 0.640 45.714 45.100 -0.043 0.000 0.767 23 G HN 0.328 nan 8.290 nan 0.000 0.552 24 K N -0.159 120.060 120.400 -0.302 0.000 2.057 24 K HA 0.031 4.351 4.320 -0.000 0.000 0.206 24 K C 2.601 178.813 176.600 -0.646 0.000 1.050 24 K CA 0.897 56.813 56.287 -0.619 0.000 0.935 24 K CB -0.262 31.808 32.500 -0.717 0.000 0.715 24 K HN 0.197 nan 8.250 nan 0.000 0.439 25 V N 1.660 121.311 119.914 -0.439 0.000 2.332 25 V HA -0.265 3.854 4.120 -0.000 0.000 0.248 25 V C 2.264 178.279 176.094 -0.132 0.000 1.055 25 V CA 1.704 63.849 62.300 -0.259 0.000 1.038 25 V CB -0.480 31.171 31.823 -0.286 0.000 0.651 25 V HN 0.292 nan 8.190 nan 0.000 0.450 26 R N -0.450 119.969 120.500 -0.135 0.000 2.075 26 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 26 R C 2.521 178.771 176.300 -0.083 0.000 1.126 26 R CA 1.583 57.640 56.100 -0.072 0.000 0.963 26 R CB -0.375 29.901 30.300 -0.040 0.000 0.858 26 R HN 0.441 nan 8.270 nan 0.000 0.435 27 R N 0.145 120.521 120.500 -0.207 0.000 2.073 27 R HA -0.126 4.213 4.340 -0.000 0.000 0.234 27 R C 1.919 178.132 176.300 -0.144 0.000 1.134 27 R CA 1.517 57.467 56.100 -0.251 0.000 0.952 27 R CB -0.162 29.878 30.300 -0.433 0.000 0.850 27 R HN 0.063 nan 8.270 nan 0.000 0.433 28 F N 0.195 120.115 119.950 -0.050 0.000 2.186 28 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 28 F C 2.518 178.425 175.800 0.179 0.000 1.090 28 F CA 0.554 58.602 58.000 0.079 0.000 1.307 28 F CB -0.889 38.205 39.000 0.156 0.000 1.019 28 F HN 0.128 nan 8.300 nan 0.000 0.489 29 C N 0.026 119.525 119.300 0.332 0.000 2.425 29 C HA -0.107 4.353 4.460 -0.000 0.000 0.277 29 C C 3.132 178.231 174.990 0.181 0.000 1.280 29 C CA 1.249 60.423 59.018 0.260 0.000 1.744 29 C CB -1.699 26.111 27.740 0.117 0.000 1.989 29 C HN 0.628 nan 8.230 nan 0.000 0.491 30 G N -0.509 108.358 108.800 0.111 0.000 2.422 30 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 30 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 30 G C 1.587 176.535 174.900 0.079 0.000 1.146 30 G CA 0.567 45.711 45.100 0.074 0.000 0.769 30 G HN 0.690 nan 8.290 nan 0.000 0.547 31 Q N -0.250 119.610 119.800 0.100 0.000 2.083 31 Q HA -0.016 4.324 4.340 -0.000 0.000 0.198 31 Q C 2.846 178.878 176.000 0.053 0.000 0.969 31 Q CA 1.144 56.990 55.803 0.071 0.000 0.838 31 Q CB -0.216 28.589 28.738 0.111 0.000 0.900 31 Q HN 0.370 nan 8.270 nan 0.000 0.436 32 V N 1.533 121.514 119.914 0.111 0.000 2.392 32 V HA -0.221 3.899 4.120 -0.000 0.000 0.249 32 V C 1.379 177.482 176.094 0.015 0.000 1.059 32 V CA 1.202 63.510 62.300 0.013 0.000 1.051 32 V CB -1.010 30.910 31.823 0.162 0.000 0.658 32 V HN 0.335 nan 8.190 nan 0.000 0.455 36 S N 0.433 116.316 115.700 0.304 0.000 2.359 36 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 36 S C 1.176 175.886 174.600 0.184 0.000 1.035 36 S CA 1.942 60.320 58.200 0.297 0.000 1.018 36 S CB -0.318 63.057 63.200 0.292 0.000 0.876 36 S HN 0.546 nan 8.310 nan 0.000 0.448 37 D N -0.365 120.132 120.400 0.163 0.000 2.149 37 D HA -0.041 4.599 4.640 -0.000 0.000 0.201 37 D C 1.597 177.960 176.300 0.105 0.000 0.972 37 D CA 0.735 54.802 54.000 0.112 0.000 0.835 37 D CB -0.353 40.507 40.800 0.100 0.000 0.966 37 D HN 0.484 nan 8.370 nan 0.000 0.476 38 Y N 1.267 121.597 120.300 0.051 0.000 2.145 38 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 38 Y C 2.210 178.131 175.900 0.036 0.000 1.145 38 Y CA 1.372 59.493 58.100 0.036 0.000 1.148 38 Y CB -0.188 38.287 38.460 0.026 0.000 0.981 38 Y HN -0.113 nan 8.280 nan 0.000 0.507 39 I N -0.088 120.619 120.570 0.229 0.000 2.226 39 I HA -0.335 3.835 4.170 -0.000 0.000 0.245 39 I C 2.658 178.794 176.117 0.032 0.000 1.100 39 I CA 1.125 62.511 61.300 0.143 0.000 1.374 39 I CB -0.699 37.407 38.000 0.177 0.000 1.057 39 I HN 0.339 nan 8.210 nan 0.000 0.413 40 A N 0.478 123.315 122.820 0.028 0.000 1.883 40 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 40 A C 2.208 179.761 177.584 -0.051 0.000 1.186 40 A CA 1.965 53.999 52.037 -0.006 0.000 0.624 40 A CB -0.575 18.429 19.000 0.006 0.000 0.822 40 A HN 0.418 nan 8.150 nan 0.000 0.444 41 E N -0.514 119.627 120.200 -0.099 0.000 2.107 41 E HA -0.066 4.283 4.350 -0.000 0.000 0.191 41 E C 1.279 177.766 176.600 -0.189 0.000 0.982 41 E CA 1.191 57.505 56.400 -0.144 0.000 0.809 41 E CB 0.029 29.624 29.700 -0.175 0.000 0.756 41 E HN 0.608 nan 8.360 nan 0.000 0.459 42 N N -0.750 117.782 118.700 -0.280 0.000 2.197 42 N HA 0.125 4.865 4.740 -0.000 0.000 0.201 42 N C 0.264 175.713 175.510 -0.100 0.000 1.148 42 N CA 0.758 53.652 53.050 -0.260 0.000 0.883 42 N CB 1.745 39.893 38.487 -0.564 0.000 1.012 42 N HN 0.133 nan 8.380 nan 0.000 0.507 43 G N 1.089 109.860 108.800 -0.049 0.000 2.781 43 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.683 43 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.683 43 G C -0.280 174.669 174.900 0.082 0.000 1.390 43 G CA -0.508 44.604 45.100 0.019 0.000 0.850 43 G HN 0.306 nan 8.290 nan 0.000 0.557 44 C N 2.954 122.307 119.300 0.089 0.000 2.518 44 C HA 0.514 4.974 4.460 -0.000 0.000 0.456 44 C C 1.105 176.148 174.990 0.088 0.000 1.016 44 C CA -0.449 58.633 59.018 0.107 0.000 1.210 44 C CB -2.756 25.045 27.740 0.102 0.000 1.542 44 C HN 0.991 nan 8.230 nan 0.000 0.545 45 N N 2.781 121.550 118.700 0.116 0.000 2.431 45 N HA 0.169 4.908 4.740 -0.000 0.000 0.289 45 N C 0.852 176.401 175.510 0.066 0.000 1.277 45 N CA -0.316 52.789 53.050 0.092 0.000 0.972 45 N CB 0.347 38.903 38.487 0.115 0.000 1.143 45 N HN 0.402 nan 8.380 nan 0.000 0.578 46 Q N -0.412 119.417 119.800 0.048 0.000 2.167 46 Q HA 0.080 4.419 4.340 -0.000 0.000 0.202 46 Q C 1.941 177.942 176.000 0.003 0.000 0.970 46 Q CA 0.915 56.730 55.803 0.020 0.000 0.855 46 Q CB -0.492 28.256 28.738 0.017 0.000 0.911 46 Q HN 0.672 nan 8.270 nan 0.000 0.438 47 I N -0.224 120.357 120.570 0.017 0.000 2.179 47 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 47 I C 2.255 178.310 176.117 -0.104 0.000 1.088 47 I CA 0.818 62.095 61.300 -0.039 0.000 1.357 47 I CB -0.324 37.657 38.000 -0.032 0.000 1.051 47 I HN -0.034 nan 8.210 nan 0.000 0.409 48 V N 0.969 120.844 119.914 -0.065 0.000 2.287 48 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 48 V C 2.350 178.368 176.094 -0.126 0.000 1.053 48 V CA 1.881 64.120 62.300 -0.102 0.000 1.027 48 V CB -0.554 31.281 31.823 0.020 0.000 0.646 48 V HN 0.373 nan 8.190 nan 0.000 0.447 49 L N -0.655 120.524 121.223 -0.074 0.000 2.093 49 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 49 L C 2.743 179.554 176.870 -0.098 0.000 1.085 49 L CA 1.175 55.964 54.840 -0.085 0.000 0.755 49 L CB -0.632 41.405 42.059 -0.036 0.000 0.904 49 L HN 0.314 nan 8.230 nan 0.000 0.435 50 Q N -0.467 119.288 119.800 -0.076 0.000 2.119 50 Q HA -0.125 4.214 4.340 -0.000 0.000 0.201 50 Q C 2.292 178.242 176.000 -0.083 0.000 0.972 50 Q CA 1.818 57.582 55.803 -0.063 0.000 0.847 50 Q CB -0.658 28.056 28.738 -0.041 0.000 0.903 50 Q HN 0.452 nan 8.270 nan 0.000 0.433 51 T N 2.279 116.761 114.554 -0.119 0.000 2.737 51 T HA -0.080 4.270 4.350 -0.000 0.000 0.265 51 T C 1.996 176.585 174.700 -0.185 0.000 1.038 51 T CA 1.390 63.418 62.100 -0.119 0.000 1.144 51 T CB -0.296 68.477 68.868 -0.160 0.000 0.866 51 T HN 0.519 nan 8.240 nan 0.000 0.434 52 I N 0.190 120.554 120.570 -0.344 0.000 2.394 52 I HA -0.017 4.153 4.170 -0.000 0.000 0.251 52 I C 2.587 178.523 176.117 -0.302 0.000 1.136 52 I CA 1.268 62.177 61.300 -0.653 0.000 1.425 52 I CB -0.452 36.766 38.000 -1.304 0.000 1.079 52 I HN 0.046 nan 8.210 nan 0.000 0.425 53 R N 1.219 121.620 120.500 -0.164 0.000 2.081 53 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 53 R C 2.301 178.577 176.300 -0.040 0.000 1.131 53 R CA 2.089 58.157 56.100 -0.052 0.000 0.960 53 R CB -0.254 30.023 30.300 -0.039 0.000 0.856 53 R HN 0.551 nan 8.270 nan 0.000 0.436 54 Q N 0.061 119.819 119.800 -0.070 0.000 2.083 54 Q HA -0.091 4.249 4.340 -0.000 0.000 0.198 54 Q C 2.244 178.036 176.000 -0.346 0.000 0.969 54 Q CA 1.544 57.294 55.803 -0.088 0.000 0.838 54 Q CB -0.033 28.728 28.738 0.038 0.000 0.900 54 Q HN 0.416 nan 8.270 nan 0.000 0.436 55 I N 0.790 121.138 120.570 -0.370 0.000 2.163 55 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 55 I C 2.432 178.478 176.117 -0.118 0.000 1.085 55 I CA 1.082 62.082 61.300 -0.500 0.000 1.347 55 I CB -0.417 37.622 38.000 0.064 0.000 1.044 55 I HN 0.166 nan 8.210 nan 0.000 0.408 56 A N 0.163 123.110 122.820 0.212 0.000 1.933 56 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 56 A C 2.240 179.887 177.584 0.104 0.000 1.175 56 A CA 1.945 54.225 52.037 0.406 0.000 0.628 56 A CB -0.630 18.704 19.000 0.555 0.000 0.814 56 A HN 0.440 nan 8.150 nan 0.000 0.444 57 Q N -1.221 118.575 119.800 -0.006 0.000 2.096 57 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 57 Q C 1.824 177.716 176.000 -0.180 0.000 0.982 57 Q CA 2.426 58.194 55.803 -0.057 0.000 0.850 57 Q CB -0.675 28.038 28.738 -0.042 0.000 0.901 57 Q HN 0.712 nan 8.270 nan 0.000 0.422 58 Y N -0.595 119.457 120.300 -0.414 0.000 2.114 58 Y HA -0.176 4.374 4.550 -0.000 0.000 0.284 58 Y C 1.464 176.939 175.900 -0.709 0.000 1.143 58 Y CA 1.958 59.712 58.100 -0.577 0.000 1.135 58 Y CB -0.299 37.665 38.460 -0.827 0.000 0.980 58 Y HN 0.197 nan 8.280 nan 0.000 0.499 59 F N -0.037 119.574 119.950 -0.566 0.000 2.558 59 F HA -0.018 4.508 4.527 -0.000 0.000 0.298 59 F C 1.884 177.228 175.800 -0.759 0.000 1.119 59 F CA 1.166 58.615 58.000 -0.919 0.000 1.451 59 F CB -0.577 37.332 39.000 -1.818 0.000 1.091 59 F HN 0.123 nan 8.300 nan 0.000 0.563 60 N N -0.714 117.849 118.700 -0.229 0.000 2.300 60 N HA -0.052 4.688 4.740 -0.000 0.000 0.179 60 N C 1.388 176.844 175.510 -0.090 0.000 1.016 60 N CA 0.830 53.904 53.050 0.040 0.000 0.876 60 N CB 0.296 38.890 38.487 0.178 0.000 0.979 60 N HN 0.026 nan 8.380 nan 0.000 0.432 61 V N -0.424 119.359 119.914 -0.218 0.000 2.950 61 V HA 0.251 4.370 4.120 -0.000 0.000 0.231 61 V C 1.879 177.780 176.094 -0.321 0.000 1.205 61 V CA 0.834 63.009 62.300 -0.208 0.000 1.239 61 V CB -0.535 31.194 31.823 -0.157 0.000 1.050 61 V HN 0.144 nan 8.190 nan 0.000 0.498 62 A N 0.451 122.954 122.820 -0.529 0.000 1.897 62 A HA 0.041 4.360 4.320 -0.000 0.000 0.215 62 A C 2.306 179.451 177.584 -0.733 0.000 1.181 62 A CA 2.053 53.687 52.037 -0.670 0.000 0.620 62 A CB -0.771 17.667 19.000 -0.937 0.000 0.821 62 A HN 0.579 nan 8.150 nan 0.000 0.443 63 A N 0.295 122.545 122.820 -0.949 0.000 1.902 63 A HA -0.015 4.305 4.320 -0.000 0.000 0.217 63 A C 0.181 177.409 177.584 -0.593 0.000 1.181 63 A CA 1.796 53.435 52.037 -0.662 0.000 0.623 63 A CB -1.640 17.136 19.000 -0.374 0.000 0.818 63 A HN 0.442 nan 8.150 nan 0.000 0.443 64 P HA -0.121 nan 4.420 nan 0.000 0.218 64 P C 1.345 178.563 177.300 -0.137 0.000 1.148 64 P CA 0.813 63.785 63.100 -0.213 0.000 0.822 64 P CB -0.127 31.482 31.700 -0.151 0.000 0.784 65 L N -1.977 119.149 121.223 -0.161 0.000 2.093 65 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 65 L C 2.626 179.470 176.870 -0.043 0.000 1.085 65 L CA 1.388 56.175 54.840 -0.088 0.000 0.755 65 L CB -1.052 40.947 42.059 -0.099 0.000 0.904 65 L HN 0.079 nan 8.230 nan 0.000 0.435 66 H N -0.294 118.670 119.070 -0.177 0.000 2.353 66 H HA -0.184 4.372 4.556 -0.000 0.000 0.300 66 H C 2.231 177.579 175.328 0.033 0.000 1.090 66 H CA 2.086 58.085 56.048 -0.082 0.000 1.327 66 H CB -0.120 29.602 29.762 -0.068 0.000 1.383 66 H HN 0.383 nan 8.280 nan 0.000 0.508 67 H N -0.262 118.764 119.070 -0.073 0.000 2.387 67 H HA -0.074 4.482 4.556 -0.000 0.000 0.299 67 H C 2.049 177.327 175.328 -0.083 0.000 1.090 67 H CA 0.989 56.917 56.048 -0.201 0.000 1.332 67 H CB 0.240 29.875 29.762 -0.213 0.000 1.386 67 H HN 0.583 nan 8.280 nan 0.000 0.516 68 E N 0.675 120.920 120.200 0.074 0.000 2.106 68 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 68 E C 1.563 178.160 176.600 -0.005 0.000 0.984 68 E CA 0.967 57.398 56.400 0.051 0.000 0.806 68 E CB 0.044 29.765 29.700 0.035 0.000 0.750 68 E HN 0.500 nan 8.360 nan 0.000 0.458 69 D N 1.122 121.487 120.400 -0.058 0.000 2.133 69 D HA -0.175 4.465 4.640 -0.000 0.000 0.195 69 D C 1.786 178.009 176.300 -0.128 0.000 0.997 69 D CA 1.189 55.136 54.000 -0.087 0.000 0.840 69 D CB -0.168 40.555 40.800 -0.127 0.000 0.947 69 D HN 0.297 nan 8.370 nan 0.000 0.452 70 E N 0.478 120.534 120.200 -0.241 0.000 2.047 70 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 70 E C 2.110 178.449 176.600 -0.436 0.000 0.987 70 E CA 0.712 56.804 56.400 -0.512 0.000 0.799 70 E CB 0.003 29.291 29.700 -0.686 0.000 0.752 70 E HN 0.398 nan 8.360 nan 0.000 0.449 71 E N 0.495 120.654 120.200 -0.068 0.000 2.072 71 E HA -0.145 4.204 4.350 -0.000 0.000 0.190 71 E C 1.994 178.664 176.600 0.116 0.000 0.982 71 E CA 0.707 57.200 56.400 0.155 0.000 0.803 71 E CB 0.102 29.939 29.700 0.228 0.000 0.755 71 E HN 0.170 nan 8.360 nan 0.000 0.453 72 E N 0.237 120.475 120.200 0.063 0.000 2.170 72 E HA 0.001 4.351 4.350 -0.000 0.000 0.191 72 E C 1.399 178.030 176.600 0.051 0.000 0.981 72 E CA 0.668 57.103 56.400 0.059 0.000 0.830 72 E CB 0.118 29.844 29.700 0.044 0.000 0.775 72 E HN 0.258 nan 8.360 nan 0.000 0.470 73 N N -0.907 117.817 118.700 0.040 0.000 2.677 73 N HA -0.000 4.740 4.740 -0.000 0.000 0.242 73 N C 1.582 177.141 175.510 0.081 0.000 1.044 73 N CA 0.008 53.090 53.050 0.053 0.000 0.934 73 N CB -0.383 38.130 38.487 0.044 0.000 1.595 73 N HN 0.017 nan 8.380 nan 0.000 0.459 74 F N 1.920 121.821 119.950 -0.083 0.000 2.149 74 F HA 0.102 4.629 4.527 -0.000 0.000 0.294 74 F C 1.901 177.771 175.800 0.115 0.000 1.095 74 F CA 1.037 59.008 58.000 -0.049 0.000 1.276 74 F CB -0.288 38.607 39.000 -0.176 0.000 1.023 74 F HN -0.213 nan 8.300 nan 0.000 0.480 75 F N 1.083 121.009 119.950 -0.039 0.000 2.134 75 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 75 F C -0.379 175.319 175.800 -0.170 0.000 1.097 75 F CA 0.752 58.653 58.000 -0.165 0.000 1.264 75 F CB -2.766 36.248 39.000 0.024 0.000 1.001 75 F HN 0.047 nan 8.300 nan 0.000 0.479 76 P HA -0.143 nan 4.420 nan 0.000 0.217 76 P C 2.098 179.399 177.300 0.003 0.000 1.150 76 P CA 1.030 64.158 63.100 0.047 0.000 0.832 76 P CB -0.058 31.676 31.700 0.057 0.000 0.787 77 L N -0.791 120.424 121.223 -0.014 0.000 2.072 77 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 77 L C 2.167 179.054 176.870 0.029 0.000 1.079 77 L CA 1.534 56.394 54.840 0.033 0.000 0.752 77 L CB -1.602 40.484 42.059 0.045 0.000 0.906 77 L HN -0.166 nan 8.230 nan 0.000 0.436 78 L N -0.476 120.633 121.223 -0.191 0.000 2.013 78 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 78 L C 2.288 179.137 176.870 -0.036 0.000 1.073 78 L CA 2.026 56.764 54.840 -0.170 0.000 0.753 78 L CB -0.663 41.135 42.059 -0.435 0.000 0.890 78 L HN 0.324 nan 8.230 nan 0.000 0.432 79 L N -1.159 120.026 121.223 -0.064 0.000 2.201 79 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 79 L C 2.566 179.377 176.870 -0.098 0.000 1.105 79 L CA 0.915 55.711 54.840 -0.074 0.000 0.775 79 L CB -0.505 41.512 42.059 -0.070 0.000 0.913 79 L HN 0.421 nan 8.230 nan 0.000 0.440 80 Q N -1.130 118.612 119.800 -0.098 0.000 2.170 80 Q HA -0.189 4.150 4.340 -0.000 0.000 0.203 80 Q C 1.507 177.208 176.000 -0.500 0.000 0.976 80 Q CA 1.615 57.257 55.803 -0.268 0.000 0.858 80 Q CB 0.043 28.613 28.738 -0.279 0.000 0.907 80 Q HN 0.540 nan 8.270 nan 0.000 0.433 81 Y N -1.812 118.457 120.300 -0.051 0.000 2.498 81 Y HA 0.362 4.912 4.550 -0.000 0.000 0.259 81 Y C 0.616 176.429 175.900 -0.145 0.000 1.086 81 Y CA 0.116 58.191 58.100 -0.041 0.000 1.287 81 Y CB 1.115 39.602 38.460 0.045 0.000 1.146 81 Y HN -0.092 nan 8.280 nan 0.000 0.523 82 A N 0.690 123.467 122.820 -0.071 0.000 3.370 82 A HA 0.362 4.681 4.320 -0.000 0.000 0.295 82 A C -2.127 175.356 177.584 -0.169 0.000 1.030 82 A CA -0.936 50.960 52.037 -0.234 0.000 0.883 82 A CB 0.068 18.978 19.000 -0.149 0.000 1.191 82 A HN -0.030 nan 8.150 nan 0.000 0.507 83 P HA -0.227 nan 4.420 nan 0.000 0.228 83 P C 1.339 178.567 177.300 -0.119 0.000 1.151 83 P CA 0.931 63.954 63.100 -0.129 0.000 0.770 83 P CB 0.146 31.771 31.700 -0.124 0.000 0.786 84 Q N 0.376 120.095 119.800 -0.136 0.000 2.297 84 Q HA -0.125 4.215 4.340 -0.000 0.000 0.208 84 Q C 1.744 177.693 176.000 -0.085 0.000 0.981 84 Q CA 1.894 57.635 55.803 -0.103 0.000 0.876 84 Q CB -1.270 27.404 28.738 -0.106 0.000 0.921 84 Q HN 0.190 nan 8.270 nan 0.000 0.446 85 A N 0.616 123.382 122.820 -0.089 0.000 2.235 85 A HA -0.097 4.223 4.320 -0.000 0.000 0.208 85 A C 1.973 179.481 177.584 -0.127 0.000 1.172 85 A CA 0.856 52.839 52.037 -0.091 0.000 0.786 85 A CB -0.307 18.648 19.000 -0.075 0.000 0.804 85 A HN 0.380 nan 8.150 nan 0.000 0.479 86 Q N 0.716 120.448 119.800 -0.114 0.000 2.045 86 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 86 Q C 1.701 177.624 176.000 -0.129 0.000 0.991 86 Q CA 2.283 58.015 55.803 -0.119 0.000 0.851 86 Q CB -0.185 28.498 28.738 -0.092 0.000 0.911 86 Q HN 0.596 nan 8.270 nan 0.000 0.418 87 E N -0.443 119.693 120.200 -0.107 0.000 2.204 87 E HA -0.070 4.280 4.350 -0.000 0.000 0.194 87 E C 2.122 178.643 176.600 -0.133 0.000 0.989 87 E CA 1.027 57.364 56.400 -0.104 0.000 0.824 87 E CB -0.154 29.499 29.700 -0.078 0.000 0.756 87 E HN 0.298 nan 8.360 nan 0.000 0.477 88 S N 0.712 116.324 115.700 -0.147 0.000 2.356 88 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 88 S C 2.291 176.713 174.600 -0.297 0.000 1.032 88 S CA 1.051 59.140 58.200 -0.184 0.000 1.005 88 S CB -0.264 62.843 63.200 -0.155 0.000 0.867 88 S HN 0.057 nan 8.310 nan 0.000 0.449 89 V N 2.685 122.373 119.914 -0.377 0.000 2.287 89 V HA -0.209 3.910 4.120 -0.000 0.000 0.248 89 V C 2.080 177.931 176.094 -0.405 0.000 1.053 89 V CA 1.922 63.847 62.300 -0.625 0.000 1.027 89 V CB -0.767 30.715 31.823 -0.568 0.000 0.646 89 V HN 0.382 nan 8.190 nan 0.000 0.447 90 D N -0.449 119.807 120.400 -0.240 0.000 2.144 90 D HA -0.182 4.457 4.640 -0.000 0.000 0.199 90 D C 2.194 178.405 176.300 -0.147 0.000 0.984 90 D CA 1.495 55.402 54.000 -0.156 0.000 0.834 90 D CB -0.134 40.601 40.800 -0.108 0.000 0.955 90 D HN 0.530 nan 8.370 nan 0.000 0.465 91 E N 0.603 120.708 120.200 -0.158 0.000 2.107 91 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 91 E C 2.189 178.707 176.600 -0.137 0.000 0.982 91 E CA 0.527 56.853 56.400 -0.124 0.000 0.809 91 E CB -0.361 29.273 29.700 -0.109 0.000 0.756 91 E HN 0.227 nan 8.360 nan 0.000 0.459 92 L N 0.071 121.166 121.223 -0.213 0.000 2.042 92 L HA -0.181 4.158 4.340 -0.000 0.000 0.210 92 L C 2.524 179.227 176.870 -0.278 0.000 1.076 92 L CA 1.065 55.785 54.840 -0.201 0.000 0.749 92 L CB -0.497 41.376 42.059 -0.310 0.000 0.893 92 L HN 0.206 nan 8.230 nan 0.000 0.432 93 L N -0.794 120.279 121.223 -0.251 0.000 2.046 93 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 93 L C 2.846 179.646 176.870 -0.116 0.000 1.077 93 L CA 1.204 55.939 54.840 -0.175 0.000 0.747 93 L CB -0.546 41.493 42.059 -0.034 0.000 0.896 93 L HN 0.195 nan 8.230 nan 0.000 0.432 94 R N -0.109 120.334 120.500 -0.094 0.000 2.096 94 R HA -0.219 4.120 4.340 -0.000 0.000 0.240 94 R C 2.304 178.555 176.300 -0.082 0.000 1.139 94 R CA 1.622 57.683 56.100 -0.065 0.000 0.952 94 R CB -0.412 29.853 30.300 -0.057 0.000 0.854 94 R HN 0.493 nan 8.270 nan 0.000 0.436 95 Q N -0.600 119.145 119.800 -0.093 0.000 2.167 95 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 95 Q C 1.809 177.678 176.000 -0.218 0.000 0.970 95 Q CA 1.211 56.950 55.803 -0.105 0.000 0.855 95 Q CB -0.080 28.680 28.738 0.037 0.000 0.911 95 Q HN 0.638 nan 8.270 nan 0.000 0.438 96 H N -0.079 118.796 119.070 -0.325 0.000 2.422 96 H HA -0.127 4.429 4.556 -0.000 0.000 0.298 96 H C 1.998 176.868 175.328 -0.764 0.000 1.098 96 H CA 0.884 56.546 56.048 -0.644 0.000 1.315 96 H CB 0.068 29.550 29.762 -0.466 0.000 1.382 96 H HN 0.223 nan 8.280 nan 0.000 0.523 97 I N 0.010 120.430 120.570 -0.248 0.000 2.226 97 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 97 I C 2.838 178.886 176.117 -0.116 0.000 1.100 97 I CA 1.201 62.414 61.300 -0.145 0.000 1.374 97 I CB -0.363 37.624 38.000 -0.021 0.000 1.057 97 I HN 0.289 nan 8.210 nan 0.000 0.413 98 G N 0.962 109.686 108.800 -0.127 0.000 2.408 98 G HA2 -0.153 3.806 3.960 -0.000 0.000 0.217 98 G HA3 -0.153 3.806 3.960 -0.000 0.000 0.217 98 G C 1.718 176.561 174.900 -0.095 0.000 1.150 98 G CA 0.393 45.442 45.100 -0.084 0.000 0.776 98 G HN 0.255 nan 8.290 nan 0.000 0.542 99 L N -0.429 120.652 121.223 -0.236 0.000 2.046 99 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 99 L C 2.660 179.629 176.870 0.166 0.000 1.077 99 L CA 1.375 56.086 54.840 -0.215 0.000 0.747 99 L CB -0.671 41.089 42.059 -0.498 0.000 0.896 99 L HN 0.346 nan 8.230 nan 0.000 0.432 100 H N -0.679 118.478 119.070 0.144 0.000 2.353 100 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 100 H C 1.839 177.290 175.328 0.205 0.000 1.090 100 H CA 0.917 57.112 56.048 0.246 0.000 1.327 100 H CB 0.128 30.005 29.762 0.191 0.000 1.383 100 H HN 0.336 nan 8.280 nan 0.000 0.508 101 D N 0.288 120.822 120.400 0.224 0.000 2.117 101 D HA -0.120 4.520 4.640 -0.000 0.000 0.198 101 D C 1.822 178.191 176.300 0.114 0.000 0.982 101 D CA 0.759 54.834 54.000 0.126 0.000 0.828 101 D CB -0.269 40.572 40.800 0.068 0.000 0.967 101 D HN 0.330 nan 8.370 nan 0.000 0.464 102 N N 0.210 119.008 118.700 0.164 0.000 2.188 102 N HA -0.127 4.612 4.740 -0.000 0.000 0.184 102 N C 1.672 177.344 175.510 0.270 0.000 1.018 102 N CA 0.458 53.633 53.050 0.207 0.000 0.858 102 N CB -0.470 38.178 38.487 0.269 0.000 0.989 102 N HN 0.455 nan 8.380 nan 0.000 0.426 103 W N 2.079 123.514 121.300 0.224 0.000 2.363 103 W HA -0.125 4.535 4.660 -0.000 0.000 0.296 103 W C 1.815 178.287 176.519 -0.078 0.000 1.212 103 W CA 1.469 58.835 57.345 0.035 0.000 1.260 103 W CB -0.081 29.505 29.460 0.211 0.000 1.131 103 W HN 0.052 nan 8.180 nan 0.000 0.530 104 A N 1.249 123.902 122.820 -0.279 0.000 1.940 104 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 104 A C 2.145 179.462 177.584 -0.445 0.000 1.176 104 A CA 2.602 54.392 52.037 -0.411 0.000 0.631 104 A CB -1.270 17.650 19.000 -0.133 0.000 0.814 104 A HN 0.362 nan 8.150 nan 0.000 0.446 105 A N -0.640 122.000 122.820 -0.300 0.000 1.898 105 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 105 A C 2.225 179.575 177.584 -0.390 0.000 1.181 105 A CA 1.713 53.593 52.037 -0.261 0.000 0.620 105 A CB -0.879 18.038 19.000 -0.137 0.000 0.819 105 A HN 0.386 nan 8.150 nan 0.000 0.442 106 V N -0.399 119.187 119.914 -0.547 0.000 2.343 106 V HA -0.216 3.903 4.120 -0.000 0.000 0.247 106 V C 2.785 178.187 176.094 -1.152 0.000 1.051 106 V CA 2.242 64.095 62.300 -0.746 0.000 1.036 106 V CB -0.873 30.403 31.823 -0.912 0.000 0.654 106 V HN 0.660 nan 8.190 nan 0.000 0.451 107 S N 0.044 114.828 115.700 -1.525 0.000 2.374 107 S HA -0.272 4.198 4.470 -0.000 0.000 0.227 107 S C 2.113 176.415 174.600 -0.497 0.000 1.037 107 S CA 1.929 59.437 58.200 -1.154 0.000 1.024 107 S CB -0.379 62.089 63.200 -1.221 0.000 0.861 107 S HN 0.641 nan 8.310 nan 0.000 0.456 108 A N 1.300 123.870 122.820 -0.416 0.000 1.930 108 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 108 A C 2.100 179.598 177.584 -0.145 0.000 1.175 108 A CA 1.484 53.385 52.037 -0.227 0.000 0.627 108 A CB -0.568 18.311 19.000 -0.201 0.000 0.815 108 A HN 0.565 nan 8.150 nan 0.000 0.443 109 E N -0.383 119.741 120.200 -0.126 0.000 2.106 109 E HA -0.131 4.218 4.350 -0.000 0.000 0.192 109 E C 1.734 178.513 176.600 0.298 0.000 0.984 109 E CA 0.814 57.271 56.400 0.094 0.000 0.806 109 E CB -0.469 29.303 29.700 0.120 0.000 0.750 109 E HN 0.624 nan 8.360 nan 0.000 0.458 110 F N 1.103 121.075 119.950 0.037 0.000 2.171 110 F HA -0.064 4.463 4.527 -0.000 0.000 0.300 110 F C 2.456 178.255 175.800 -0.002 0.000 1.090 110 F CA 0.625 58.653 58.000 0.047 0.000 1.293 110 F CB -1.369 37.641 39.000 0.016 0.000 1.013 110 F HN -0.021 nan 8.300 nan 0.000 0.486 111 A N -0.059 122.847 122.820 0.142 0.000 1.930 111 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 111 A C 2.364 179.930 177.584 -0.030 0.000 1.175 111 A CA 1.209 53.267 52.037 0.036 0.000 0.627 111 A CB -0.426 18.562 19.000 -0.021 0.000 0.815 111 A HN 0.103 nan 8.150 nan 0.000 0.443 112 K N -0.143 120.189 120.400 -0.114 0.000 2.057 112 K HA -0.051 4.269 4.320 -0.000 0.000 0.207 112 K C 1.903 178.420 176.600 -0.139 0.000 1.049 112 K CA 1.164 57.262 56.287 -0.313 0.000 0.931 112 K CB -0.658 31.309 32.500 -0.889 0.000 0.714 112 K HN 0.543 nan 8.250 nan 0.000 0.440 113 L N 1.042 122.309 121.223 0.074 0.000 2.046 113 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 113 L C 2.301 179.223 176.870 0.086 0.000 1.077 113 L CA 1.345 56.295 54.840 0.183 0.000 0.747 113 L CB -0.347 41.855 42.059 0.237 0.000 0.896 113 L HN 0.242 nan 8.230 nan 0.000 0.432 114 E N -0.117 120.114 120.200 0.052 0.000 2.106 114 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 114 E C 2.208 178.817 176.600 0.015 0.000 0.984 114 E CA 1.066 57.483 56.400 0.028 0.000 0.806 114 E CB -0.107 29.607 29.700 0.024 0.000 0.750 114 E HN 0.506 nan 8.360 nan 0.000 0.458 115 A N 0.863 123.682 122.820 -0.002 0.000 2.072 115 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 115 A C 0.689 178.273 177.584 -0.001 0.000 1.156 115 A CA 0.697 52.726 52.037 -0.013 0.000 0.701 115 A CB 0.412 19.387 19.000 -0.041 0.000 0.816 115 A HN 0.108 nan 8.150 nan 0.000 0.458 116 D N -1.362 119.048 120.400 0.016 0.000 2.323 116 D HA 0.191 4.830 4.640 -0.000 0.000 0.242 116 D C -0.331 176.030 176.300 0.103 0.000 1.347 116 D CA -0.480 53.550 54.000 0.050 0.000 0.988 116 D CB -0.336 40.489 40.800 0.041 0.000 1.314 116 D HN 0.211 nan 8.370 nan 0.000 0.564 117 N N 1.608 120.356 118.700 0.081 0.000 2.550 117 N HA -0.034 4.706 4.740 -0.000 0.000 0.186 117 N C 1.267 176.839 175.510 0.103 0.000 1.110 117 N CA 0.476 53.581 53.050 0.092 0.000 0.912 117 N CB 0.432 38.957 38.487 0.063 0.000 0.968 117 N HN 0.352 nan 8.380 nan 0.000 0.448 118 A N 0.197 123.080 122.820 0.105 0.000 2.275 118 A HA -0.012 4.308 4.320 -0.000 0.000 0.212 118 A C 0.268 177.923 177.584 0.118 0.000 1.201 118 A CA -0.279 51.812 52.037 0.089 0.000 0.843 118 A CB -0.288 18.752 19.000 0.066 0.000 0.873 118 A HN 0.373 nan 8.150 nan 0.000 0.492 119 Y N 0.629 120.948 120.300 0.031 0.000 2.526 119 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 119 Y C -0.072 175.851 175.900 0.037 0.000 1.156 119 Y CA -0.194 57.923 58.100 0.029 0.000 1.419 119 Y CB 0.566 39.045 38.460 0.032 0.000 1.250 119 Y HN -0.071 nan 8.280 nan 0.000 0.540 120 V N 9.899 129.439 119.914 -0.623 0.000 2.368 120 V HA 0.259 4.378 4.120 -0.000 0.000 0.266 120 V C -1.859 173.650 176.094 -0.974 0.000 1.045 120 V CA -1.610 60.363 62.300 -0.544 0.000 0.899 120 V CB 0.505 32.147 31.823 -0.303 0.000 1.006 120 V HN 0.726 nan 8.190 nan 0.000 0.470 121 P HA 0.192 nan 4.420 nan 0.000 0.276 121 P C -0.806 176.247 177.300 -0.412 0.000 1.252 121 P CA -0.475 62.370 63.100 -0.426 0.000 0.802 121 P CB 0.868 32.578 31.700 0.017 0.000 1.035 122 D N 0.258 120.411 120.400 -0.412 0.000 2.374 122 D HA -0.003 4.637 4.640 -0.000 0.000 0.240 122 D C 1.134 177.126 176.300 -0.514 0.000 1.229 122 D CA 0.043 53.833 54.000 -0.351 0.000 0.895 122 D CB 0.135 40.798 40.800 -0.227 0.000 1.046 122 D HN 0.375 nan 8.370 nan 0.000 0.498 123 E N 2.695 122.708 120.200 -0.311 0.000 2.160 123 E HA -0.291 4.059 4.350 -0.000 0.000 0.195 123 E C 1.242 177.789 176.600 -0.089 0.000 0.991 123 E CA 1.041 57.340 56.400 -0.169 0.000 0.810 123 E CB 0.252 29.945 29.700 -0.011 0.000 0.742 123 E HN 0.524 nan 8.360 nan 0.000 0.466 124 E N 0.342 120.486 120.200 -0.093 0.000 2.150 124 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 124 E C 1.680 178.272 176.600 -0.013 0.000 0.985 124 E CA 1.310 57.696 56.400 -0.024 0.000 0.814 124 E CB -0.291 29.393 29.700 -0.026 0.000 0.752 124 E HN 0.331 nan 8.360 nan 0.000 0.466 125 A N 0.029 122.783 122.820 -0.111 0.000 1.902 125 A HA -0.120 4.199 4.320 -0.000 0.000 0.217 125 A C 1.923 179.588 177.584 0.135 0.000 1.181 125 A CA 1.458 53.459 52.037 -0.060 0.000 0.623 125 A CB -0.851 18.035 19.000 -0.190 0.000 0.818 125 A HN 0.347 nan 8.150 nan 0.000 0.443 126 F N 0.253 120.238 119.950 0.058 0.000 2.113 126 F HA -0.064 4.463 4.527 -0.000 0.000 0.297 126 F C 2.222 178.132 175.800 0.184 0.000 1.103 126 F CA 1.347 59.418 58.000 0.119 0.000 1.248 126 F CB -0.933 38.142 39.000 0.125 0.000 0.999 126 F HN 0.177 nan 8.300 nan 0.000 0.475 127 K N -0.116 120.474 120.400 0.317 0.000 2.057 127 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 127 K C 2.243 178.954 176.600 0.186 0.000 1.050 127 K CA 1.149 57.568 56.287 0.219 0.000 0.935 127 K CB -0.214 32.373 32.500 0.145 0.000 0.715 127 K HN 0.066 nan 8.250 nan 0.000 0.439 128 R N 0.238 120.839 120.500 0.168 0.000 2.081 128 R HA -0.159 4.181 4.340 -0.000 0.000 0.235 128 R C 2.152 178.556 176.300 0.173 0.000 1.131 128 R CA 1.443 57.622 56.100 0.132 0.000 0.960 128 R CB -0.257 30.102 30.300 0.099 0.000 0.856 128 R HN 0.184 nan 8.270 nan 0.000 0.436 129 F N 0.561 120.570 119.950 0.098 0.000 2.113 129 F HA -0.162 4.365 4.527 -0.000 0.000 0.297 129 F C 1.856 177.751 175.800 0.158 0.000 1.103 129 F CA 1.388 59.457 58.000 0.115 0.000 1.248 129 F CB -0.319 38.764 39.000 0.137 0.000 0.999 129 F HN -0.203 nan 8.300 nan 0.000 0.475 130 V N 0.600 120.635 119.914 0.201 0.000 2.358 130 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 130 V C 2.742 178.864 176.094 0.047 0.000 1.047 130 V CA 1.747 64.105 62.300 0.097 0.000 1.035 130 V CB -1.564 30.369 31.823 0.184 0.000 0.658 130 V HN 0.487 nan 8.190 nan 0.000 0.452 131 A N 0.509 123.366 122.820 0.062 0.000 1.930 131 A HA -0.027 4.293 4.320 -0.000 0.000 0.217 131 A C 2.408 179.991 177.584 -0.002 0.000 1.175 131 A CA 1.713 53.773 52.037 0.039 0.000 0.627 131 A CB -1.103 17.924 19.000 0.045 0.000 0.815 131 A HN 0.516 nan 8.150 nan 0.000 0.443 132 G N -1.707 107.061 108.800 -0.053 0.000 2.418 132 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.217 132 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.217 132 G C 1.499 176.286 174.900 -0.187 0.000 1.158 132 G CA 1.181 46.198 45.100 -0.138 0.000 0.771 132 G HN 0.571 nan 8.290 nan 0.000 0.545 133 Y N 0.848 121.047 120.300 -0.169 0.000 2.263 133 Y HA -0.046 4.504 4.550 -0.000 0.000 0.292 133 Y C 2.696 178.580 175.900 -0.025 0.000 1.130 133 Y CA 1.077 59.108 58.100 -0.114 0.000 1.179 133 Y CB 0.195 38.513 38.460 -0.236 0.000 0.998 133 Y HN 0.128 nan 8.280 nan 0.000 0.532 134 D N -0.607 119.857 120.400 0.107 0.000 2.097 134 D HA -0.177 4.462 4.640 -0.000 0.000 0.195 134 D C 2.322 178.658 176.300 0.061 0.000 0.989 134 D CA 1.328 55.374 54.000 0.077 0.000 0.827 134 D CB -0.448 40.385 40.800 0.055 0.000 0.966 134 D HN 0.112 nan 8.370 nan 0.000 0.456 135 V N 0.323 120.264 119.914 0.046 0.000 2.295 135 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 135 V C 2.299 178.423 176.094 0.049 0.000 1.049 135 V CA 1.898 64.217 62.300 0.032 0.000 1.024 135 V CB -0.552 31.280 31.823 0.015 0.000 0.648 135 V HN 0.266 nan 8.190 nan 0.000 0.447 136 H N -0.113 118.932 119.070 -0.042 0.000 2.326 136 H HA -0.069 4.487 4.556 -0.000 0.000 0.301 136 H C 2.052 177.384 175.328 0.006 0.000 1.081 136 H CA 1.851 57.880 56.048 -0.032 0.000 1.334 136 H CB -0.175 29.545 29.762 -0.071 0.000 1.385 136 H HN 0.304 nan 8.280 nan 0.000 0.504 137 L N -0.341 120.931 121.223 0.083 0.000 2.131 137 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 137 L C 2.788 179.635 176.870 -0.040 0.000 1.092 137 L CA 0.864 55.691 54.840 -0.022 0.000 0.759 137 L CB -0.685 41.364 42.059 -0.017 0.000 0.903 137 L HN 0.406 nan 8.230 nan 0.000 0.435 138 A N 0.443 123.255 122.820 -0.013 0.000 1.933 138 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 138 A C 2.196 179.751 177.584 -0.048 0.000 1.175 138 A CA 1.511 53.541 52.037 -0.013 0.000 0.628 138 A CB -0.532 18.469 19.000 0.002 0.000 0.814 138 A HN 0.377 nan 8.150 nan 0.000 0.444 139 I N -1.242 119.274 120.570 -0.089 0.000 2.406 139 I HA -0.144 4.025 4.170 -0.000 0.000 0.249 139 I C 2.486 178.508 176.117 -0.159 0.000 1.122 139 I CA 1.452 62.681 61.300 -0.117 0.000 1.431 139 I CB -0.167 37.747 38.000 -0.142 0.000 1.087 139 I HN 0.468 nan 8.210 nan 0.000 0.424 140 E N 1.126 121.186 120.200 -0.233 0.000 2.112 140 E HA -0.181 4.169 4.350 -0.000 0.000 0.190 140 E C 1.981 178.308 176.600 -0.455 0.000 0.979 140 E CA 0.787 57.018 56.400 -0.281 0.000 0.814 140 E CB 0.169 29.706 29.700 -0.272 0.000 0.762 140 E HN 0.420 nan 8.360 nan 0.000 0.460 141 E N 0.158 120.127 120.200 -0.384 0.000 2.110 141 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 141 E C -0.876 175.647 176.600 -0.128 0.000 0.988 141 E CA 1.103 57.249 56.400 -0.423 0.000 0.804 141 E CB -0.609 29.083 29.700 -0.012 0.000 0.745 141 E HN 0.343 nan 8.360 nan 0.000 0.458 142 P HA -0.153 nan 4.420 nan 0.000 0.219 142 P C 1.016 178.390 177.300 0.123 0.000 1.146 142 P CA 0.958 64.098 63.100 0.066 0.000 0.808 142 P CB 0.094 31.820 31.700 0.043 0.000 0.779 143 L N -2.633 118.648 121.223 0.098 0.000 2.240 143 L HA -0.041 4.299 4.340 -0.000 0.000 0.211 143 L C 2.074 179.281 176.870 0.562 0.000 1.106 143 L CA 1.422 56.433 54.840 0.285 0.000 0.793 143 L CB -1.328 40.903 42.059 0.286 0.000 0.927 143 L HN -0.086 nan 8.230 nan 0.000 0.446 144 F N -0.221 119.843 119.950 0.190 0.000 2.146 144 F HA -0.095 4.431 4.527 -0.000 0.000 0.298 144 F C 1.646 177.552 175.800 0.176 0.000 1.096 144 F CA -0.092 57.928 58.000 0.033 0.000 1.275 144 F CB -1.008 37.707 39.000 -0.476 0.000 1.008 144 F HN 0.124 nan 8.300 nan 0.000 0.480 148 N N 1.314 120.135 118.700 0.202 0.000 2.149 148 N HA -0.076 4.664 4.740 -0.000 0.000 0.188 148 N C 2.147 177.658 175.510 0.001 0.000 1.019 148 N CA 1.909 55.016 53.050 0.096 0.000 0.857 148 N CB -0.298 38.250 38.487 0.102 0.000 0.997 148 N HN 0.360 nan 8.380 nan 0.000 0.426 149 T N -0.114 114.403 114.554 -0.060 0.000 2.737 149 T HA -0.010 4.340 4.350 -0.000 0.000 0.265 149 T C 1.302 175.773 174.700 -0.382 0.000 1.038 149 T CA 1.048 62.943 62.100 -0.342 0.000 1.144 149 T CB -0.118 68.345 68.868 -0.674 0.000 0.866 149 T HN 0.170 nan 8.240 nan 0.000 0.434 150 F N -0.133 119.851 119.950 0.057 0.000 2.712 150 F HA 0.459 4.986 4.527 -0.000 0.000 0.297 150 F C 0.643 176.414 175.800 -0.048 0.000 1.114 150 F CA -0.733 57.297 58.000 0.049 0.000 1.305 150 F CB 0.186 39.251 39.000 0.109 0.000 1.086 150 F HN -0.002 nan 8.300 nan 0.000 0.599 151 I N 2.359 122.963 120.570 0.057 0.000 2.395 151 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 151 I C -2.156 173.794 176.117 -0.277 0.000 1.023 151 I CA -1.995 59.160 61.300 -0.241 0.000 1.350 151 I CB 0.588 38.546 38.000 -0.070 0.000 1.409 151 I HN -0.265 nan 8.210 nan 0.000 0.507 152 P HA -0.042 nan 4.420 nan 0.000 0.266 152 P C 0.567 177.784 177.300 -0.138 0.000 1.195 152 P CA -0.224 62.723 63.100 -0.254 0.000 0.768 152 P CB 0.611 32.148 31.700 -0.272 0.000 0.838 153 K N 3.109 123.462 120.400 -0.078 0.000 2.063 153 K HA -0.224 4.096 4.320 -0.000 0.000 0.208 153 K C 1.037 177.615 176.600 -0.036 0.000 1.048 153 K CA 1.953 58.214 56.287 -0.044 0.000 0.928 153 K CB -0.060 32.422 32.500 -0.030 0.000 0.713 153 K HN 0.359 nan 8.250 nan 0.000 0.442 154 E N 0.583 120.761 120.200 -0.036 0.000 2.150 154 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 154 E C 1.960 178.552 176.600 -0.014 0.000 0.985 154 E CA 0.940 57.328 56.400 -0.019 0.000 0.814 154 E CB 0.081 29.775 29.700 -0.010 0.000 0.752 154 E HN 0.197 nan 8.360 nan 0.000 0.466 155 K N 0.326 120.706 120.400 -0.033 0.000 2.097 155 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 155 K C 2.130 178.732 176.600 0.004 0.000 1.050 155 K CA 0.769 57.048 56.287 -0.012 0.000 0.938 155 K CB -0.253 32.218 32.500 -0.048 0.000 0.718 155 K HN 0.230 nan 8.250 nan 0.000 0.442 156 L N 0.698 121.917 121.223 -0.006 0.000 2.056 156 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 156 L C 2.414 179.290 176.870 0.010 0.000 1.078 156 L CA 1.284 56.136 54.840 0.019 0.000 0.749 156 L CB -0.885 41.183 42.059 0.016 0.000 0.901 156 L HN 0.141 nan 8.230 nan 0.000 0.433 157 T N -0.861 113.692 114.554 -0.001 0.000 2.699 157 T HA -0.283 4.067 4.350 -0.000 0.000 0.268 157 T C 1.753 176.455 174.700 0.004 0.000 1.036 157 T CA 1.770 63.869 62.100 -0.002 0.000 1.147 157 T CB -0.185 68.680 68.868 -0.004 0.000 0.862 157 T HN 0.397 nan 8.240 nan 0.000 0.446 158 E N 0.900 121.106 120.200 0.010 0.000 2.051 158 E HA -0.143 4.206 4.350 -0.000 0.000 0.192 158 E C 2.248 178.859 176.600 0.018 0.000 0.991 158 E CA 1.356 57.765 56.400 0.015 0.000 0.799 158 E CB -0.266 29.448 29.700 0.022 0.000 0.748 158 E HN 0.738 nan 8.360 nan 0.000 0.449 159 I N -2.124 118.462 120.570 0.026 0.000 2.546 159 I HA 0.062 4.232 4.170 -0.000 0.000 0.255 159 I C 2.321 178.445 176.117 0.012 0.000 1.163 159 I CA 1.253 62.571 61.300 0.029 0.000 1.457 159 I CB -0.624 37.409 38.000 0.055 0.000 1.092 159 I HN 0.046 nan 8.210 nan 0.000 0.434 160 G N 1.224 110.026 108.800 0.003 0.000 2.442 160 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.219 160 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.219 160 G C 1.485 176.379 174.900 -0.010 0.000 1.141 160 G CA 1.015 46.108 45.100 -0.012 0.000 0.763 160 G HN 0.578 nan 8.290 nan 0.000 0.554 161 E N -0.039 120.159 120.200 -0.003 0.000 2.077 161 E HA -0.006 4.344 4.350 -0.000 0.000 0.193 161 E C 1.272 177.871 176.600 -0.003 0.000 0.989 161 E CA 0.112 56.510 56.400 -0.003 0.000 0.800 161 E CB -0.053 29.648 29.700 0.001 0.000 0.746 161 E HN 0.442 nan 8.360 nan 0.000 0.452 165 A N 0.722 123.535 122.820 -0.010 0.000 1.933 165 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 165 A C 2.008 179.585 177.584 -0.011 0.000 1.175 165 A CA 2.070 54.102 52.037 -0.009 0.000 0.628 165 A CB -0.601 18.396 19.000 -0.005 0.000 0.814 165 A HN 0.558 nan 8.150 nan 0.000 0.444 166 R N -0.952 119.541 120.500 -0.012 0.000 2.170 166 R HA -0.173 4.167 4.340 -0.000 0.000 0.242 166 R C 1.869 178.156 176.300 -0.022 0.000 1.145 166 R CA 1.588 57.679 56.100 -0.016 0.000 0.984 166 R CB -0.119 30.170 30.300 -0.017 0.000 0.869 166 R HN 0.317 nan 8.270 nan 0.000 0.455 167 R N -0.304 120.182 120.500 -0.023 0.000 2.240 167 R HA 0.094 4.433 4.340 -0.000 0.000 0.203 167 R C 1.841 178.128 176.300 -0.023 0.000 1.011 167 R CA 0.885 56.969 56.100 -0.027 0.000 1.007 167 R CB 0.112 30.396 30.300 -0.026 0.000 0.911 167 R HN 0.247 nan 8.270 nan 0.000 0.468 168 R N -0.434 120.056 120.500 -0.017 0.000 2.189 168 R HA 0.187 4.527 4.340 -0.000 0.000 0.203 168 R C 0.159 176.451 176.300 -0.013 0.000 1.012 168 R CA 0.478 56.569 56.100 -0.014 0.000 1.015 168 R CB 0.184 30.477 30.300 -0.011 0.000 0.938 168 R HN -0.020 nan 8.270 nan 0.000 0.472 169 K N 0.000 120.392 120.400 -0.013 0.000 2.780 169 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 169 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 169 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543