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 3icu_1_A DATA FIRST_RESID 34 DATA SEQUENCE GAMDGAEAVW TAYLNVSWRV PHTGVNRTVW ELSEEGVYGQ DSPLEPVAGV DATA SEQUENCE LVPPDGPGAL NACNPHTNFT VPTVWGSTVQ VSWLALIQRG GGCTFADKIH DATA SEQUENCE LAYERGASGA VIFNFPGTRN EVIPMSHPGA VDIVAIMIGN LKGTKILQSI DATA SEQUENCE QRGIQVTMVI EVGKKHGPWV N 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 34 G HA2 0.000 nan 3.960 nan 0.000 0.244 34 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 34 G C 0.000 174.904 174.900 0.007 0.000 0.946 34 G CA 0.000 45.099 45.100 -0.001 0.000 0.502 35 A N 0.349 123.174 122.820 0.007 0.000 2.604 35 A HA 0.636 4.955 4.320 -0.003 0.000 0.285 35 A C -0.563 177.047 177.584 0.044 0.000 1.095 35 A CA -0.336 51.717 52.037 0.028 0.000 0.842 35 A CB 0.686 19.703 19.000 0.028 0.000 1.385 35 A HN 0.173 nan 8.150 nan 0.000 0.404 36 M N 2.023 121.658 119.600 0.059 0.000 3.179 36 M HA 0.239 4.717 4.480 -0.003 0.000 0.267 36 M C -0.303 176.065 176.300 0.113 0.000 1.212 36 M CA -0.534 54.812 55.300 0.076 0.000 1.105 36 M CB -0.776 31.857 32.600 0.055 0.000 1.211 36 M HN 0.731 nan 8.290 nan 0.000 0.541 37 D N -0.144 120.356 120.400 0.167 0.000 2.193 37 D HA 0.558 5.196 4.640 -0.003 0.000 0.249 37 D C 1.054 177.533 176.300 0.298 0.000 1.034 37 D CA 0.687 54.796 54.000 0.182 0.000 0.902 37 D CB 1.233 42.134 40.800 0.168 0.000 1.182 37 D HN 0.614 nan 8.370 nan 0.000 0.436 38 G N 1.965 110.830 108.800 0.110 0.000 2.225 38 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.264 38 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.264 38 G C 0.877 175.853 174.900 0.126 0.000 1.060 38 G CA 0.708 45.789 45.100 -0.032 0.000 0.833 38 G HN 0.781 nan 8.290 nan 0.000 0.498 39 A N -0.918 121.973 122.820 0.120 0.000 1.970 39 A HA 0.508 4.827 4.320 -0.003 0.000 0.216 39 A C 1.059 178.682 177.584 0.065 0.000 1.170 39 A CA 1.984 54.088 52.037 0.112 0.000 0.645 39 A CB 0.187 19.240 19.000 0.088 0.000 0.816 39 A HN 0.783 nan 8.150 nan 0.000 0.447 40 E N -1.744 118.476 120.200 0.033 0.000 2.390 40 E HA 0.559 4.907 4.350 -0.003 0.000 0.277 40 E C -0.886 175.708 176.600 -0.011 0.000 0.939 40 E CA -0.654 55.759 56.400 0.020 0.000 0.769 40 E CB 1.905 31.626 29.700 0.035 0.000 1.251 40 E HN 0.300 nan 8.360 nan 0.000 0.450 41 A N 1.947 124.757 122.820 -0.017 0.000 2.546 41 A HA 0.286 4.604 4.320 -0.003 0.000 0.243 41 A C -0.399 177.175 177.584 -0.017 0.000 1.063 41 A CA 0.051 52.040 52.037 -0.081 0.000 0.757 41 A CB 0.183 19.145 19.000 -0.064 0.000 0.991 41 A HN 0.267 nan 8.150 nan 0.000 0.503 42 V N 3.122 122.985 119.914 -0.085 0.000 2.448 42 V HA 0.343 4.462 4.120 -0.003 0.000 0.295 42 V C -0.813 175.261 176.094 -0.033 0.000 1.025 42 V CA -0.334 61.977 62.300 0.018 0.000 0.859 42 V CB 1.270 33.097 31.823 0.007 0.000 0.988 42 V HN 0.911 nan 8.190 nan 0.000 0.431 43 W N 3.291 124.614 121.300 0.037 0.000 2.391 43 W HA 0.567 5.226 4.660 -0.002 0.000 0.311 43 W C 0.955 177.539 176.519 0.108 0.000 1.087 43 W CA -0.392 56.971 57.345 0.030 0.000 1.209 43 W CB 1.594 31.008 29.460 -0.077 0.000 1.273 43 W HN 0.698 nan 8.180 nan 0.000 0.482 44 T N 0.325 115.031 114.554 0.254 0.000 2.788 44 T HA 0.732 5.080 4.350 -0.003 0.000 0.287 44 T C 0.015 174.850 174.700 0.225 0.000 1.007 44 T CA -0.687 61.508 62.100 0.157 0.000 1.005 44 T CB 1.324 70.205 68.868 0.022 0.000 1.012 44 T HN 0.537 nan 8.240 nan 0.000 0.530 45 A N 0.732 123.614 122.820 0.104 0.000 2.350 45 A HA 0.649 4.967 4.320 -0.003 0.000 0.324 45 A C -1.313 176.253 177.584 -0.030 0.000 1.118 45 A CA -0.960 51.154 52.037 0.128 0.000 0.783 45 A CB 0.657 19.628 19.000 -0.048 0.000 1.236 45 A HN 0.796 nan 8.150 nan 0.000 0.457 46 Y N 1.317 121.711 120.300 0.157 0.000 2.327 46 Y HA 0.495 5.043 4.550 -0.003 0.000 0.336 46 Y C 0.084 176.028 175.900 0.074 0.000 1.035 46 Y CA -0.106 58.058 58.100 0.107 0.000 1.165 46 Y CB 1.134 39.655 38.460 0.103 0.000 1.181 46 Y HN 0.455 nan 8.280 nan 0.000 0.494 47 L N 4.087 125.443 121.223 0.223 0.000 2.313 47 L HA 0.446 4.785 4.340 -0.003 0.000 0.283 47 L C -0.345 176.617 176.870 0.154 0.000 1.013 47 L CA -0.794 54.127 54.840 0.133 0.000 0.816 47 L CB 1.332 43.440 42.059 0.082 0.000 1.236 47 L HN 0.556 nan 8.230 nan 0.000 0.419 48 N N 2.734 121.500 118.700 0.109 0.000 2.564 48 N HA 0.361 5.100 4.740 -0.003 0.000 0.248 48 N C -1.242 174.319 175.510 0.086 0.000 0.986 48 N CA -0.227 52.896 53.050 0.121 0.000 0.921 48 N CB 1.618 40.132 38.487 0.046 0.000 1.136 48 N HN 0.239 nan 8.380 nan 0.000 0.509 49 V N 1.661 121.658 119.914 0.139 0.000 2.435 49 V HA 0.525 4.644 4.120 -0.003 0.000 0.290 49 V C 0.161 176.313 176.094 0.097 0.000 1.030 49 V CA -0.669 61.623 62.300 -0.013 0.000 0.881 49 V CB 1.387 33.130 31.823 -0.134 0.000 0.983 49 V HN 0.635 nan 8.190 nan 0.000 0.445 50 S N 5.383 121.050 115.700 -0.054 0.000 2.532 50 S HA 0.599 5.067 4.470 -0.003 0.000 0.299 50 S C -1.294 173.318 174.600 0.020 0.000 1.105 50 S CA -0.626 57.676 58.200 0.171 0.000 1.018 50 S CB 0.965 64.248 63.200 0.138 0.000 1.021 50 S HN 0.661 nan 8.310 nan 0.000 0.483 51 W N 4.064 125.422 121.300 0.096 0.000 2.433 51 W HA 0.406 5.064 4.660 -0.002 0.000 0.315 51 W C 0.586 177.136 176.519 0.052 0.000 1.087 51 W CA -0.925 56.453 57.345 0.056 0.000 1.205 51 W CB 1.431 30.914 29.460 0.040 0.000 1.288 51 W HN 0.607 nan 8.180 nan 0.000 0.504 52 R N 2.927 123.549 120.500 0.204 0.000 2.419 52 R HA 0.292 4.631 4.340 -0.003 0.000 0.305 52 R C -0.699 175.671 176.300 0.117 0.000 1.242 52 R CA -0.148 56.031 56.100 0.130 0.000 1.105 52 R CB 0.020 30.360 30.300 0.067 0.000 1.116 52 R HN 0.222 nan 8.270 nan 0.000 0.523 53 V N 7.326 127.312 119.914 0.120 0.000 2.470 53 V HA 0.183 4.301 4.120 -0.003 0.000 0.276 53 V C -1.505 174.587 176.094 -0.003 0.000 1.040 53 V CA -1.140 61.201 62.300 0.068 0.000 1.008 53 V CB 0.937 32.799 31.823 0.065 0.000 0.990 53 V HN 0.751 nan 8.190 nan 0.000 0.477 54 P HA 0.354 nan 4.420 nan 0.000 0.281 54 P C -0.203 176.981 177.300 -0.193 0.000 1.249 54 P CA -0.274 62.647 63.100 -0.298 0.000 0.810 54 P CB 0.439 31.778 31.700 -0.602 0.000 1.008 55 H N -1.476 117.616 119.070 0.036 0.000 3.109 55 H HA -0.125 4.429 4.556 -0.003 0.000 0.245 55 H C 0.405 175.746 175.328 0.023 0.000 1.187 55 H CA 1.173 57.238 56.048 0.027 0.000 1.136 55 H CB -2.427 27.349 29.762 0.022 0.000 1.243 55 H HN 0.606 nan 8.280 nan 0.000 0.328 56 T N -2.012 112.604 114.554 0.104 0.000 3.145 56 T HA 0.551 4.899 4.350 -0.003 0.000 0.281 56 T C 0.840 175.573 174.700 0.055 0.000 1.003 56 T CA 0.358 62.501 62.100 0.072 0.000 0.901 56 T CB 1.250 70.150 68.868 0.053 0.000 1.112 56 T HN 1.218 nan 8.240 nan 0.000 0.535 57 G N 0.214 109.048 108.800 0.057 0.000 2.528 57 G HA2 0.073 4.032 3.960 -0.003 0.000 0.681 57 G HA3 0.073 4.032 3.960 -0.003 0.000 0.681 57 G C 0.311 175.237 174.900 0.043 0.000 1.340 57 G CA -0.339 44.789 45.100 0.046 0.000 0.855 57 G HN 0.525 nan 8.290 nan 0.000 0.649 58 V N 0.913 120.850 119.914 0.039 0.000 2.317 58 V HA -0.179 3.939 4.120 -0.003 0.000 0.251 58 V C 1.997 178.115 176.094 0.040 0.000 1.065 58 V CA 2.878 65.200 62.300 0.036 0.000 1.049 58 V CB -0.223 31.619 31.823 0.031 0.000 0.651 58 V HN 0.713 nan 8.190 nan 0.000 0.450 59 N N -0.462 118.265 118.700 0.045 0.000 2.236 59 N HA 0.105 4.843 4.740 -0.003 0.000 0.196 59 N C 0.740 176.293 175.510 0.071 0.000 1.114 59 N CA -0.074 53.008 53.050 0.054 0.000 0.859 59 N CB -0.135 38.383 38.487 0.050 0.000 0.982 59 N HN 0.455 nan 8.380 nan 0.000 0.493 60 R N 1.711 122.252 120.500 0.069 0.000 2.480 60 R HA 0.023 4.361 4.340 -0.003 0.000 0.303 60 R C -0.472 175.896 176.300 0.113 0.000 0.985 60 R CA 0.545 56.696 56.100 0.085 0.000 1.051 60 R CB -0.084 30.254 30.300 0.064 0.000 0.935 60 R HN 0.020 nan 8.270 nan 0.000 0.410 61 T N 1.590 116.242 114.554 0.162 0.000 2.881 61 T HA 0.453 4.801 4.350 -0.003 0.000 0.290 61 T C -0.182 174.680 174.700 0.270 0.000 1.000 61 T CA -0.905 61.332 62.100 0.228 0.000 0.978 61 T CB 1.341 70.364 68.868 0.259 0.000 0.997 61 T HN 0.374 nan 8.240 nan 0.000 0.443 62 V N 1.718 121.767 119.914 0.226 0.000 2.649 62 V HA 0.826 4.944 4.120 -0.003 0.000 0.292 62 V C -0.175 176.165 176.094 0.410 0.000 1.055 62 V CA -0.911 61.466 62.300 0.129 0.000 1.023 62 V CB 0.263 32.025 31.823 -0.102 0.000 0.992 62 V HN 1.052 nan 8.190 nan 0.000 0.480 63 W N 1.872 123.298 121.300 0.210 0.000 3.138 63 W HA 0.769 5.428 4.660 -0.003 0.000 0.331 63 W C -1.345 175.307 176.519 0.222 0.000 1.166 63 W CA -0.815 56.700 57.345 0.283 0.000 1.212 63 W CB 1.405 30.966 29.460 0.169 0.000 1.399 63 W HN 0.626 nan 8.180 nan 0.000 0.514 64 E N 2.649 123.161 120.200 0.520 0.000 2.191 64 E HA 0.403 4.751 4.350 -0.003 0.000 0.263 64 E C -1.312 175.541 176.600 0.422 0.000 0.881 64 E CA -1.070 55.519 56.400 0.315 0.000 0.757 64 E CB 2.953 32.822 29.700 0.282 0.000 1.147 64 E HN 0.334 nan 8.360 nan 0.000 0.414 65 L N 2.904 124.378 121.223 0.419 0.000 2.295 65 L HA 0.610 4.948 4.340 -0.003 0.000 0.285 65 L C -0.780 176.240 176.870 0.250 0.000 1.035 65 L CA 0.064 55.117 54.840 0.355 0.000 0.806 65 L CB 1.243 43.548 42.059 0.410 0.000 1.214 65 L HN 0.629 nan 8.230 nan 0.000 0.426 66 S N 2.384 118.228 115.700 0.241 0.000 2.588 66 S HA 0.471 4.939 4.470 -0.003 0.000 0.269 66 S C -1.022 173.738 174.600 0.267 0.000 1.157 66 S CA -0.892 57.440 58.200 0.219 0.000 0.824 66 S CB 1.227 64.520 63.200 0.155 0.000 1.126 66 S HN 0.732 nan 8.310 nan 0.000 0.464 67 E N 1.198 121.525 120.200 0.211 0.000 2.103 67 E HA 0.363 4.711 4.350 -0.003 0.000 0.254 67 E C -0.496 176.120 176.600 0.027 0.000 0.940 67 E CA -0.257 56.186 56.400 0.071 0.000 0.771 67 E CB 0.175 29.863 29.700 -0.019 0.000 1.153 67 E HN 0.684 nan 8.360 nan 0.000 0.428 68 E N 2.525 122.739 120.200 0.024 0.000 2.429 68 E HA 0.677 5.025 4.350 -0.003 0.000 0.276 68 E C -0.332 176.262 176.600 -0.010 0.000 0.953 68 E CA -0.907 55.499 56.400 0.009 0.000 0.787 68 E CB 1.715 31.435 29.700 0.032 0.000 1.307 68 E HN 0.481 nan 8.360 nan 0.000 0.458 69 G N -0.513 108.274 108.800 -0.022 0.000 2.716 69 G HA2 0.130 4.089 3.960 -0.003 0.000 0.686 69 G HA3 0.130 4.089 3.960 -0.003 0.000 0.686 69 G C -0.483 174.395 174.900 -0.036 0.000 1.337 69 G CA -0.474 44.599 45.100 -0.045 0.000 0.829 69 G HN 1.409 nan 8.290 nan 0.000 0.599 70 V N -0.533 119.354 119.914 -0.045 0.000 2.841 70 V HA 0.793 4.912 4.120 -0.003 0.000 0.310 70 V C -0.022 176.083 176.094 0.018 0.000 1.090 70 V CA -1.836 60.485 62.300 0.034 0.000 0.930 70 V CB 1.647 33.484 31.823 0.024 0.000 1.014 70 V HN 1.151 nan 8.190 nan 0.000 0.425 71 Y N 2.580 122.899 120.300 0.032 0.000 2.511 71 Y HA 0.507 5.056 4.550 -0.003 0.000 0.332 71 Y C 1.619 177.537 175.900 0.032 0.000 1.177 71 Y CA 1.636 59.751 58.100 0.026 0.000 1.422 71 Y CB 0.744 39.232 38.460 0.047 0.000 1.271 71 Y HN 1.108 nan 8.280 nan 0.000 0.550 72 G N 2.630 111.522 108.800 0.153 0.000 2.562 72 G HA2 -0.067 3.891 3.960 -0.003 0.000 0.233 72 G HA3 -0.067 3.891 3.960 -0.003 0.000 0.233 72 G C 0.564 175.624 174.900 0.266 0.000 1.266 72 G CA -0.596 44.651 45.100 0.244 0.000 0.852 72 G HN 0.689 nan 8.290 nan 0.000 0.581 73 Q N 0.221 120.108 119.800 0.144 0.000 2.226 73 Q HA -0.064 4.275 4.340 -0.003 0.000 0.204 73 Q C 1.084 177.033 176.000 -0.084 0.000 0.975 73 Q CA 1.267 57.093 55.803 0.038 0.000 0.866 73 Q CB 0.223 28.971 28.738 0.015 0.000 0.915 73 Q HN 0.686 nan 8.270 nan 0.000 0.440 74 D N -0.303 119.892 120.400 -0.342 0.000 2.440 74 D HA 0.045 4.683 4.640 -0.003 0.000 0.216 74 D C -0.046 176.129 176.300 -0.208 0.000 1.150 74 D CA -0.007 53.709 54.000 -0.473 0.000 0.832 74 D CB 0.619 40.954 40.800 -0.776 0.000 0.992 74 D HN -0.054 nan 8.370 nan 0.000 0.502 75 S N 1.822 117.581 115.700 0.099 0.000 2.565 75 S HA 0.244 4.712 4.470 -0.003 0.000 0.276 75 S C -2.387 172.251 174.600 0.063 0.000 1.326 75 S CA -1.116 57.214 58.200 0.216 0.000 1.045 75 S CB 0.921 64.314 63.200 0.323 0.000 0.918 75 S HN -0.188 nan 8.310 nan 0.000 0.505 76 P HA 0.035 nan 4.420 nan 0.000 0.263 76 P C -0.902 176.358 177.300 -0.067 0.000 1.175 76 P CA 0.325 63.403 63.100 -0.037 0.000 0.761 76 P CB 0.202 31.889 31.700 -0.022 0.000 0.794 77 L N 4.444 125.516 121.223 -0.252 0.000 2.397 77 L HA 0.267 4.605 4.340 -0.003 0.000 0.263 77 L C 0.918 177.553 176.870 -0.391 0.000 1.136 77 L CA 0.155 54.672 54.840 -0.538 0.000 1.019 77 L CB -0.580 41.037 42.059 -0.735 0.000 1.352 77 L HN 0.520 nan 8.230 nan 0.000 0.420 78 E N 3.017 123.095 120.200 -0.203 0.000 2.423 78 E HA 0.566 4.915 4.350 -0.003 0.000 0.280 78 E C -3.018 173.622 176.600 0.067 0.000 1.030 78 E CA -2.063 54.289 56.400 -0.080 0.000 0.812 78 E CB 1.865 31.529 29.700 -0.060 0.000 1.313 78 E HN -0.064 nan 8.360 nan 0.000 0.456 79 P HA 0.313 nan 4.420 nan 0.000 0.276 79 P C -0.903 176.424 177.300 0.045 0.000 1.244 79 P CA -0.537 62.611 63.100 0.081 0.000 0.801 79 P CB 1.446 33.172 31.700 0.043 0.000 1.006 80 V N 0.004 119.935 119.914 0.030 0.000 3.178 80 V HA 0.773 4.891 4.120 -0.003 0.000 0.302 80 V C -1.624 174.456 176.094 -0.023 0.000 1.262 80 V CA -0.759 61.534 62.300 -0.012 0.000 1.030 80 V CB 2.153 33.954 31.823 -0.036 0.000 1.074 80 V HN 0.885 nan 8.190 nan 0.000 0.438 81 A N 2.582 125.382 122.820 -0.033 0.000 2.515 81 A HA 1.066 5.384 4.320 -0.003 0.000 0.298 81 A C -0.257 177.307 177.584 -0.033 0.000 1.059 81 A CA 0.061 52.078 52.037 -0.033 0.000 0.698 81 A CB 1.959 20.944 19.000 -0.025 0.000 1.289 81 A HN 2.222 nan 8.150 nan 0.000 0.404 82 G N -0.830 107.953 108.800 -0.028 0.000 2.349 82 G HA2 0.550 4.508 3.960 -0.003 0.000 0.294 82 G HA3 0.550 4.508 3.960 -0.003 0.000 0.294 82 G C -1.401 173.504 174.900 0.008 0.000 1.380 82 G CA -0.289 44.812 45.100 0.002 0.000 0.811 82 G HN 1.199 nan 8.290 nan 0.000 0.519 83 V N 0.707 120.647 119.914 0.044 0.000 2.572 83 V HA 0.260 4.378 4.120 -0.003 0.000 0.291 83 V C 0.677 176.818 176.094 0.079 0.000 1.039 83 V CA -0.097 62.220 62.300 0.027 0.000 1.055 83 V CB 0.983 32.814 31.823 0.013 0.000 0.969 83 V HN 0.531 nan 8.190 nan 0.000 0.482 84 L N 5.673 126.908 121.223 0.020 0.000 2.331 84 L HA 0.403 4.741 4.340 -0.003 0.000 0.278 84 L C -0.407 176.523 176.870 0.100 0.000 1.106 84 L CA 0.019 54.893 54.840 0.055 0.000 0.824 84 L CB 1.194 43.235 42.059 -0.030 0.000 1.142 84 L HN 0.397 nan 8.230 nan 0.000 0.443 85 V N 4.812 124.859 119.914 0.221 0.000 2.447 85 V HA 0.380 4.498 4.120 -0.003 0.000 0.292 85 V C -2.182 174.152 176.094 0.400 0.000 1.021 85 V CA -1.453 60.990 62.300 0.238 0.000 0.850 85 V CB 1.620 33.529 31.823 0.143 0.000 1.005 85 V HN 0.579 nan 8.190 nan 0.000 0.426 86 P HA 0.457 nan 4.420 nan 0.000 0.278 86 P C -2.882 174.500 177.300 0.137 0.000 1.266 86 P CA -2.278 60.989 63.100 0.280 0.000 0.807 86 P CB 0.325 32.118 31.700 0.155 0.000 1.094 87 P HA 0.127 nan 4.420 nan 0.000 0.272 87 P C -0.455 176.670 177.300 -0.292 0.000 1.223 87 P CA 0.319 63.039 63.100 -0.634 0.000 0.784 87 P CB 0.115 31.514 31.700 -0.502 0.000 0.923 88 D N 1.035 121.251 120.400 -0.307 0.000 2.350 88 D HA 0.432 5.070 4.640 -0.003 0.000 0.249 88 D C 0.909 177.142 176.300 -0.111 0.000 1.119 88 D CA 1.114 55.021 54.000 -0.154 0.000 0.886 88 D CB 0.400 41.121 40.800 -0.131 0.000 1.195 88 D HN 0.609 nan 8.370 nan 0.000 0.437 89 G N 2.475 111.237 108.800 -0.064 0.000 2.663 89 G HA2 -0.074 3.884 3.960 -0.003 0.000 0.686 89 G HA3 -0.074 3.884 3.960 -0.003 0.000 0.686 89 G C -2.939 171.945 174.900 -0.027 0.000 1.246 89 G CA -1.171 43.904 45.100 -0.042 0.000 0.795 89 G HN 0.407 nan 8.290 nan 0.000 0.627 90 P HA 0.529 nan 4.420 nan 0.000 0.293 90 P C 0.170 177.465 177.300 -0.008 0.000 1.300 90 P CA 0.227 63.324 63.100 -0.005 0.000 0.792 90 P CB 1.564 33.264 31.700 -0.000 0.000 0.925 91 G N 1.926 110.723 108.800 -0.006 0.000 2.866 91 G HA2 0.464 4.423 3.960 -0.003 0.000 0.318 91 G HA3 0.464 4.423 3.960 -0.003 0.000 0.318 91 G C 0.387 175.282 174.900 -0.008 0.000 1.336 91 G CA -0.537 44.564 45.100 0.001 0.000 1.067 91 G HN 0.513 nan 8.290 nan 0.000 0.515 92 A N 2.868 125.674 122.820 -0.023 0.000 2.415 92 A HA 0.348 4.666 4.320 -0.003 0.000 0.248 92 A C 1.825 179.387 177.584 -0.036 0.000 1.299 92 A CA -0.261 51.750 52.037 -0.043 0.000 0.899 92 A CB -0.127 18.823 19.000 -0.083 0.000 0.997 92 A HN 0.612 nan 8.150 nan 0.000 0.506 93 L N -0.541 120.683 121.223 0.003 0.000 2.265 93 L HA -0.169 4.170 4.340 -0.003 0.000 0.215 93 L C 1.716 178.594 176.870 0.014 0.000 1.117 93 L CA 0.723 55.588 54.840 0.043 0.000 0.782 93 L CB -0.354 41.768 42.059 0.106 0.000 0.914 93 L HN 0.393 nan 8.230 nan 0.000 0.441 94 N N 0.307 119.001 118.700 -0.010 0.000 2.457 94 N HA 0.008 4.746 4.740 -0.003 0.000 0.180 94 N C 1.255 176.771 175.510 0.010 0.000 1.050 94 N CA 0.881 53.920 53.050 -0.018 0.000 0.906 94 N CB 0.121 38.597 38.487 -0.018 0.000 0.968 94 N HN 0.229 nan 8.380 nan 0.000 0.445 95 A N -0.120 122.708 122.820 0.013 0.000 2.771 95 A HA -0.276 4.043 4.320 -0.003 0.000 0.294 95 A C 1.776 179.382 177.584 0.037 0.000 1.500 95 A CA 0.883 52.944 52.037 0.039 0.000 0.829 95 A CB -2.454 16.636 19.000 0.150 0.000 0.998 95 A HN 0.471 nan 8.150 nan 0.000 0.526 96 C N -0.127 119.176 119.300 0.004 0.000 2.446 96 C HA -0.017 4.441 4.460 -0.003 0.000 0.277 96 C C 1.529 176.507 174.990 -0.021 0.000 1.275 96 C CA 0.832 59.847 59.018 -0.006 0.000 1.727 96 C CB -1.154 26.575 27.740 -0.020 0.000 2.010 96 C HN 0.903 nan 8.230 nan 0.000 0.486 97 N N 2.048 120.726 118.700 -0.036 0.000 2.434 97 N HA 0.013 4.752 4.740 -0.003 0.000 0.268 97 N C -1.405 174.050 175.510 -0.091 0.000 1.256 97 N CA -1.268 51.734 53.050 -0.079 0.000 0.914 97 N CB 0.877 39.327 38.487 -0.061 0.000 1.088 97 N HN 0.293 nan 8.380 nan 0.000 0.478 98 P HA -0.075 nan 4.420 nan 0.000 0.230 98 P C -0.105 177.150 177.300 -0.075 0.000 1.158 98 P CA 1.139 64.165 63.100 -0.122 0.000 0.769 98 P CB 0.100 31.713 31.700 -0.146 0.000 0.807 99 H N -1.392 117.708 119.070 0.050 0.000 2.519 99 H HA 0.205 4.760 4.556 -0.003 0.000 0.289 99 H C 0.303 175.648 175.328 0.030 0.000 1.040 99 H CA -0.178 55.896 56.048 0.042 0.000 1.165 99 H CB -0.942 28.835 29.762 0.025 0.000 1.462 99 H HN -0.011 nan 8.280 nan 0.000 0.555 100 T N 3.072 117.676 114.554 0.083 0.000 2.905 100 T HA -0.019 4.330 4.350 -0.003 0.000 0.299 100 T C 0.860 175.559 174.700 -0.002 0.000 1.024 100 T CA 0.307 62.403 62.100 -0.007 0.000 1.151 100 T CB 0.449 69.290 68.868 -0.045 0.000 0.987 100 T HN 0.372 nan 8.240 nan 0.000 0.535 101 N N 1.852 120.480 118.700 -0.120 0.000 2.430 101 N HA 0.543 5.281 4.740 -0.003 0.000 0.298 101 N C -1.069 174.257 175.510 -0.306 0.000 1.130 101 N CA -0.448 52.562 53.050 -0.067 0.000 0.894 101 N CB 1.384 39.856 38.487 -0.025 0.000 1.209 101 N HN 0.364 nan 8.380 nan 0.000 0.503 102 F N -0.335 119.586 119.950 -0.048 0.000 2.551 102 F HA 0.314 4.839 4.527 -0.002 0.000 0.316 102 F C 0.514 176.173 175.800 -0.235 0.000 1.089 102 F CA -0.669 57.247 58.000 -0.141 0.000 0.915 102 F CB 1.825 40.691 39.000 -0.224 0.000 1.186 102 F HN 0.114 nan 8.300 nan 0.000 0.456 103 T N 3.175 117.686 114.554 -0.070 0.000 2.811 103 T HA 0.471 4.819 4.350 -0.003 0.000 0.309 103 T C -0.386 174.166 174.700 -0.246 0.000 1.005 103 T CA -0.420 61.597 62.100 -0.138 0.000 0.955 103 T CB 0.322 69.131 68.868 -0.098 0.000 0.970 103 T HN 0.239 nan 8.240 nan 0.000 0.496 104 V N 6.576 126.275 119.914 -0.360 0.000 2.394 104 V HA 0.358 4.476 4.120 -0.003 0.000 0.282 104 V C -1.940 173.952 176.094 -0.337 0.000 1.031 104 V CA -2.075 59.902 62.300 -0.537 0.000 0.881 104 V CB 1.137 32.407 31.823 -0.921 0.000 0.982 104 V HN 0.645 nan 8.190 nan 0.000 0.451 105 P HA 0.294 nan 4.420 nan 0.000 0.269 105 P C -0.129 177.042 177.300 -0.214 0.000 1.215 105 P CA -0.035 62.928 63.100 -0.227 0.000 0.780 105 P CB 0.394 31.968 31.700 -0.210 0.000 0.898 106 T N -2.157 112.269 114.554 -0.214 0.000 2.949 106 T HA 0.486 4.834 4.350 -0.003 0.000 0.287 106 T C -0.036 174.530 174.700 -0.224 0.000 1.034 106 T CA -0.889 61.107 62.100 -0.172 0.000 1.018 106 T CB 0.555 69.348 68.868 -0.126 0.000 1.135 106 T HN 0.045 nan 8.240 nan 0.000 0.532 107 V N 1.144 120.974 119.914 -0.139 0.000 2.715 107 V HA 0.099 4.218 4.120 -0.003 0.000 0.299 107 V C 0.082 176.137 176.094 -0.065 0.000 1.054 107 V CA -0.674 61.557 62.300 -0.113 0.000 1.077 107 V CB -0.195 31.623 31.823 -0.009 0.000 0.972 107 V HN 0.880 nan 8.190 nan 0.000 0.484 108 W N 4.213 125.510 121.300 -0.005 0.000 2.534 108 W HA 0.354 5.012 4.660 -0.003 0.000 0.340 108 W C 1.454 177.970 176.519 -0.005 0.000 1.352 108 W CA 1.130 58.472 57.345 -0.005 0.000 1.305 108 W CB -0.251 29.206 29.460 -0.004 0.000 1.299 108 W HN 1.023 nan 8.180 nan 0.000 0.572 109 G N 1.484 110.417 108.800 0.222 0.000 2.176 109 G HA2 -0.288 3.670 3.960 -0.003 0.000 0.253 109 G HA3 -0.288 3.670 3.960 -0.003 0.000 0.253 109 G C 0.246 175.191 174.900 0.074 0.000 0.979 109 G CA 0.274 45.452 45.100 0.131 0.000 0.641 109 G HN 0.963 nan 8.290 nan 0.000 0.530 110 S N -2.563 113.169 115.700 0.055 0.000 2.851 110 S HA 0.776 5.244 4.470 -0.003 0.000 0.313 110 S C 0.528 175.129 174.600 0.000 0.000 1.163 110 S CA 0.697 58.912 58.200 0.026 0.000 0.850 110 S CB 1.677 64.893 63.200 0.026 0.000 1.245 110 S HN 0.364 nan 8.310 nan 0.000 0.558 111 T N 0.650 115.201 114.554 -0.006 0.000 3.023 111 T HA 0.304 4.652 4.350 -0.003 0.000 0.253 111 T C 0.076 174.762 174.700 -0.024 0.000 1.038 111 T CA -0.003 62.086 62.100 -0.020 0.000 0.962 111 T CB 0.024 68.884 68.868 -0.013 0.000 1.018 111 T HN 0.466 nan 8.240 nan 0.000 0.521 112 V N 3.300 123.206 119.914 -0.013 0.000 2.585 112 V HA 0.061 4.179 4.120 -0.003 0.000 0.296 112 V C 0.567 176.649 176.094 -0.020 0.000 1.035 112 V CA -0.118 62.178 62.300 -0.007 0.000 1.084 112 V CB 0.426 32.252 31.823 0.005 0.000 0.953 112 V HN 0.444 nan 8.190 nan 0.000 0.483 113 Q N 2.668 122.466 119.800 -0.002 0.000 2.352 113 Q HA 0.326 4.665 4.340 -0.003 0.000 0.260 113 Q C 0.093 176.111 176.000 0.030 0.000 0.976 113 Q CA -0.441 55.360 55.803 -0.003 0.000 0.881 113 Q CB 1.415 30.196 28.738 0.072 0.000 1.235 113 Q HN 0.803 nan 8.270 nan 0.000 0.419 114 V N 0.136 120.048 119.914 -0.003 0.000 3.237 114 V HA 0.120 4.239 4.120 -0.003 0.000 0.305 114 V C 0.421 176.599 176.094 0.140 0.000 1.096 114 V CA -0.717 61.597 62.300 0.023 0.000 1.130 114 V CB 1.382 33.184 31.823 -0.034 0.000 1.048 114 V HN 0.767 nan 8.190 nan 0.000 0.484 115 S N 4.636 120.395 115.700 0.099 0.000 2.537 115 S HA 0.318 4.786 4.470 -0.003 0.000 0.286 115 S C -0.437 174.273 174.600 0.184 0.000 1.299 115 S CA -0.377 57.883 58.200 0.101 0.000 1.067 115 S CB -0.439 62.776 63.200 0.025 0.000 0.864 115 S HN 1.095 nan 8.310 nan 0.000 0.494 116 W N 4.666 125.919 121.300 -0.079 0.000 3.062 116 W HA 0.621 5.280 4.660 -0.002 0.000 0.336 116 W C -2.651 173.808 176.519 -0.101 0.000 1.224 116 W CA -1.340 55.951 57.345 -0.090 0.000 1.159 116 W CB 0.509 29.911 29.460 -0.097 0.000 1.454 116 W HN 0.410 nan 8.180 nan 0.000 0.569 117 L N 2.669 123.922 121.223 0.050 0.000 2.362 117 L HA 0.651 4.989 4.340 -0.003 0.000 0.275 117 L C 0.378 177.266 176.870 0.030 0.000 0.998 117 L CA -1.088 53.671 54.840 -0.136 0.000 0.820 117 L CB 1.664 43.680 42.059 -0.072 0.000 1.270 117 L HN 0.584 nan 8.230 nan 0.000 0.415 118 A N 3.318 126.035 122.820 -0.171 0.000 2.409 118 A HA 0.510 4.829 4.320 -0.003 0.000 0.267 118 A C -0.651 177.032 177.584 0.164 0.000 1.127 118 A CA -0.252 51.820 52.037 0.058 0.000 0.795 118 A CB 0.499 19.375 19.000 -0.208 0.000 1.061 118 A HN 0.573 nan 8.150 nan 0.000 0.502 119 L N 4.525 125.932 121.223 0.306 0.000 2.262 119 L HA 0.669 5.008 4.340 -0.003 0.000 0.288 119 L C -0.806 176.309 176.870 0.408 0.000 1.035 119 L CA 0.081 55.099 54.840 0.297 0.000 0.820 119 L CB 0.236 42.429 42.059 0.224 0.000 1.204 119 L HN 0.576 nan 8.230 nan 0.000 0.424 120 I N 4.160 124.947 120.570 0.362 0.000 2.533 120 I HA 0.338 4.507 4.170 -0.003 0.000 0.290 120 I C -0.428 175.622 176.117 -0.112 0.000 1.056 120 I CA -0.659 60.770 61.300 0.216 0.000 1.057 120 I CB 2.116 40.225 38.000 0.182 0.000 1.240 120 I HN 0.572 nan 8.210 nan 0.000 0.423 121 Q N 5.768 125.326 119.800 -0.404 0.000 2.327 121 Q HA 0.262 4.601 4.340 -0.003 0.000 0.254 121 Q C 0.031 175.805 176.000 -0.378 0.000 0.952 121 Q CA -0.528 54.698 55.803 -0.961 0.000 0.884 121 Q CB 1.270 29.538 28.738 -0.783 0.000 1.224 121 Q HN 0.512 nan 8.270 nan 0.000 0.422 122 R N 2.031 122.331 120.500 -0.333 0.000 2.679 122 R HA 0.334 4.673 4.340 -0.003 0.000 0.268 122 R C 0.068 176.404 176.300 0.060 0.000 1.044 122 R CA 1.163 57.201 56.100 -0.104 0.000 1.105 122 R CB 0.039 30.222 30.300 -0.195 0.000 0.989 122 R HN 0.914 nan 8.270 nan 0.000 0.447 123 G N 0.887 109.731 108.800 0.073 0.000 2.447 123 G HA2 0.159 4.118 3.960 -0.003 0.000 0.220 123 G HA3 0.159 4.118 3.960 -0.003 0.000 0.220 123 G C 0.405 175.317 174.900 0.020 0.000 1.261 123 G CA -0.162 45.024 45.100 0.143 0.000 1.000 123 G HN 1.503 nan 8.290 nan 0.000 0.515 124 G N -1.732 107.069 108.800 0.002 0.000 2.176 124 G HA2 0.409 4.367 3.960 -0.003 0.000 0.253 124 G HA3 0.409 4.367 3.960 -0.003 0.000 0.253 124 G C 1.771 176.652 174.900 -0.031 0.000 0.979 124 G CA 1.052 46.140 45.100 -0.021 0.000 0.641 124 G HN 3.111 nan 8.290 nan 0.000 0.530 125 G N -2.044 106.733 108.800 -0.037 0.000 2.159 125 G HA2 0.080 4.038 3.960 -0.003 0.000 0.227 125 G HA3 0.080 4.038 3.960 -0.003 0.000 0.227 125 G C 1.158 176.027 174.900 -0.051 0.000 0.986 125 G CA 1.297 46.371 45.100 -0.043 0.000 0.651 125 G HN 2.416 nan 8.290 nan 0.000 0.523 126 C N 0.120 119.383 119.300 -0.062 0.000 2.719 126 C HA 0.982 5.441 4.460 -0.003 0.000 0.327 126 C C 1.042 175.954 174.990 -0.129 0.000 1.238 126 C CA 0.210 59.187 59.018 -0.068 0.000 1.727 126 C CB 1.277 28.995 27.740 -0.036 0.000 2.256 126 C HN 1.229 nan 8.230 nan 0.000 0.489 127 T N -0.813 113.669 114.554 -0.120 0.000 2.788 127 T HA 0.440 4.788 4.350 -0.003 0.000 0.280 127 T C 0.560 175.161 174.700 -0.165 0.000 0.984 127 T CA -0.148 61.832 62.100 -0.199 0.000 0.972 127 T CB 0.286 69.104 68.868 -0.084 0.000 1.039 127 T HN 0.595 nan 8.240 nan 0.000 0.530 128 F N 0.682 120.637 119.950 0.010 0.000 2.134 128 F HA 0.092 4.617 4.527 -0.003 0.000 0.299 128 F C 2.969 178.763 175.800 -0.011 0.000 1.097 128 F CA 1.154 59.140 58.000 -0.024 0.000 1.264 128 F CB -1.494 37.481 39.000 -0.041 0.000 1.001 128 F HN 0.748 nan 8.300 nan 0.000 0.479 129 A N 0.150 123.103 122.820 0.221 0.000 1.908 129 A HA -0.210 4.109 4.320 -0.003 0.000 0.218 129 A C 2.042 179.712 177.584 0.143 0.000 1.181 129 A CA 2.105 54.249 52.037 0.179 0.000 0.627 129 A CB -0.911 18.180 19.000 0.152 0.000 0.818 129 A HN 0.294 nan 8.150 nan 0.000 0.445 130 D N -0.112 120.347 120.400 0.099 0.000 2.104 130 D HA -0.149 4.489 4.640 -0.003 0.000 0.194 130 D C 1.976 178.360 176.300 0.141 0.000 0.994 130 D CA 1.692 55.755 54.000 0.105 0.000 0.830 130 D CB -0.288 40.541 40.800 0.049 0.000 0.959 130 D HN 0.556 nan 8.370 nan 0.000 0.452 131 K N 0.187 120.655 120.400 0.113 0.000 2.025 131 K HA -0.026 4.292 4.320 -0.003 0.000 0.207 131 K C 2.369 179.035 176.600 0.110 0.000 1.049 131 K CA 0.703 57.061 56.287 0.119 0.000 0.933 131 K CB -0.079 32.485 32.500 0.106 0.000 0.714 131 K HN 0.137 nan 8.250 nan 0.000 0.438 132 I N 0.316 120.937 120.570 0.085 0.000 2.252 132 I HA -0.260 3.909 4.170 -0.003 0.000 0.245 132 I C 2.524 178.704 176.117 0.105 0.000 1.102 132 I CA 1.280 62.601 61.300 0.036 0.000 1.385 132 I CB -0.298 37.672 38.000 -0.050 0.000 1.064 132 I HN 0.223 nan 8.210 nan 0.000 0.414 133 H N 1.033 120.150 119.070 0.077 0.000 2.321 133 H HA -0.209 4.345 4.556 -0.003 0.000 0.300 133 H C 2.025 177.440 175.328 0.146 0.000 1.087 133 H CA 1.851 57.977 56.048 0.129 0.000 1.319 133 H CB -0.137 29.692 29.762 0.112 0.000 1.379 133 H HN 0.214 nan 8.280 nan 0.000 0.501 134 L N 0.103 121.386 121.223 0.100 0.000 2.042 134 L HA -0.129 4.210 4.340 -0.003 0.000 0.210 134 L C 2.515 179.381 176.870 -0.007 0.000 1.076 134 L CA 1.875 56.751 54.840 0.061 0.000 0.749 134 L CB -0.937 41.229 42.059 0.178 0.000 0.893 134 L HN 0.400 nan 8.230 nan 0.000 0.432 135 A N -0.925 121.873 122.820 -0.038 0.000 1.883 135 A HA -0.329 3.989 4.320 -0.003 0.000 0.217 135 A C 2.274 179.697 177.584 -0.268 0.000 1.186 135 A CA 2.079 53.974 52.037 -0.237 0.000 0.624 135 A CB -1.341 17.515 19.000 -0.240 0.000 0.822 135 A HN 0.697 nan 8.150 nan 0.000 0.444 136 Y N 0.874 121.014 120.300 -0.268 0.000 2.145 136 Y HA -0.178 4.371 4.550 -0.002 0.000 0.286 136 Y C 2.165 177.936 175.900 -0.216 0.000 1.145 136 Y CA 2.118 60.068 58.100 -0.249 0.000 1.148 136 Y CB -0.229 38.117 38.460 -0.189 0.000 0.981 136 Y HN 0.342 nan 8.280 nan 0.000 0.507 137 E N 0.212 120.140 120.200 -0.454 0.000 2.265 137 E HA -0.145 4.203 4.350 -0.003 0.000 0.196 137 E C 1.869 178.324 176.600 -0.242 0.000 0.996 137 E CA 0.742 56.871 56.400 -0.451 0.000 0.832 137 E CB -0.130 29.394 29.700 -0.293 0.000 0.756 137 E HN 0.466 nan 8.360 nan 0.000 0.491 138 R N -0.555 119.864 120.500 -0.134 0.000 2.310 138 R HA 0.081 4.420 4.340 -0.003 0.000 0.202 138 R C 1.255 177.641 176.300 0.144 0.000 0.933 138 R CA 0.641 56.778 56.100 0.062 0.000 1.054 138 R CB 0.297 30.718 30.300 0.202 0.000 0.985 138 R HN 0.291 nan 8.270 nan 0.000 0.489 139 G N 0.060 108.798 108.800 -0.103 0.000 2.176 139 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.232 139 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.232 139 G C 0.320 175.008 174.900 -0.354 0.000 0.986 139 G CA 0.072 45.125 45.100 -0.077 0.000 0.643 139 G HN 0.552 nan 8.290 nan 0.000 0.522 140 A N 0.277 122.545 122.820 -0.921 0.000 2.445 140 A HA 0.684 5.002 4.320 -0.003 0.000 0.242 140 A C 1.493 178.616 177.584 -0.768 0.000 1.075 140 A CA 1.220 52.240 52.037 -1.696 0.000 0.777 140 A CB 0.478 18.347 19.000 -1.884 0.000 1.013 140 A HN 0.906 nan 8.150 nan 0.000 0.493 141 S N 0.375 115.694 115.700 -0.635 0.000 2.528 141 S HA 0.349 4.817 4.470 -0.003 0.000 0.219 141 S C 0.831 175.285 174.600 -0.244 0.000 0.985 141 S CA 0.697 58.714 58.200 -0.305 0.000 0.914 141 S CB 0.029 63.107 63.200 -0.204 0.000 0.776 141 S HN 1.346 nan 8.310 nan 0.000 0.526 142 G N -0.066 108.542 108.800 -0.319 0.000 2.623 142 G HA2 0.637 4.596 3.960 -0.003 0.000 0.290 142 G HA3 0.637 4.596 3.960 -0.003 0.000 0.290 142 G C -1.996 172.749 174.900 -0.259 0.000 1.437 142 G CA -0.283 44.680 45.100 -0.228 0.000 0.798 142 G HN 0.250 nan 8.290 nan 0.000 0.488 143 A N -0.168 122.538 122.820 -0.189 0.000 2.330 143 A HA 0.732 5.050 4.320 -0.003 0.000 0.313 143 A C -0.894 176.622 177.584 -0.113 0.000 1.124 143 A CA -0.601 51.347 52.037 -0.149 0.000 0.774 143 A CB 1.878 20.803 19.000 -0.126 0.000 1.198 143 A HN 1.283 nan 8.150 nan 0.000 0.465 144 V N 5.007 124.892 119.914 -0.048 0.000 2.293 144 V HA 0.257 4.376 4.120 -0.003 0.000 0.275 144 V C -0.484 175.652 176.094 0.069 0.000 1.021 144 V CA -0.471 61.818 62.300 -0.019 0.000 0.815 144 V CB 0.820 32.639 31.823 -0.005 0.000 1.025 144 V HN 0.710 nan 8.190 nan 0.000 0.448 145 I N 6.090 126.670 120.570 0.017 0.000 2.395 145 I HA 0.384 4.552 4.170 -0.003 0.000 0.289 145 I C 0.009 176.188 176.117 0.103 0.000 1.023 145 I CA -0.299 61.025 61.300 0.040 0.000 1.350 145 I CB 0.777 38.766 38.000 -0.019 0.000 1.409 145 I HN 0.588 nan 8.210 nan 0.000 0.507 146 F N 4.250 124.202 119.950 0.004 0.000 2.450 146 F HA 0.576 5.101 4.527 -0.003 0.000 0.332 146 F C 0.275 176.060 175.800 -0.024 0.000 1.093 146 F CA -1.087 56.907 58.000 -0.009 0.000 1.003 146 F CB 0.609 39.619 39.000 0.016 0.000 1.151 146 F HN 0.348 nan 8.300 nan 0.000 0.474 147 N N 1.937 120.659 118.700 0.038 0.000 2.381 147 N HA 0.144 4.883 4.740 -0.003 0.000 0.241 147 N C -0.519 174.948 175.510 -0.072 0.000 1.279 147 N CA -0.382 52.567 53.050 -0.169 0.000 0.896 147 N CB 0.327 38.733 38.487 -0.135 0.000 1.118 147 N HN 0.552 nan 8.380 nan 0.000 0.438 148 F N -0.132 119.831 119.950 0.021 0.000 2.375 148 F HA 0.595 5.120 4.527 -0.003 0.000 0.313 148 F C -2.013 173.828 175.800 0.068 0.000 1.176 148 F CA -3.078 54.928 58.000 0.010 0.000 1.142 148 F CB -1.680 37.305 39.000 -0.024 0.000 1.275 148 F HN 0.302 nan 8.300 nan 0.000 0.544 149 P HA 0.181 nan 4.420 nan 0.000 0.265 149 P C 0.748 178.164 177.300 0.194 0.000 1.187 149 P CA 2.072 65.300 63.100 0.215 0.000 0.766 149 P CB 0.464 32.243 31.700 0.132 0.000 0.820 150 G N 1.821 110.710 108.800 0.148 0.000 2.199 150 G HA2 -0.292 3.666 3.960 -0.003 0.000 0.254 150 G HA3 -0.292 3.666 3.960 -0.003 0.000 0.254 150 G C 0.871 175.854 174.900 0.137 0.000 0.982 150 G CA 0.634 45.805 45.100 0.118 0.000 0.632 150 G HN 0.632 nan 8.290 nan 0.000 0.529 151 T N -2.029 112.634 114.554 0.181 0.000 3.081 151 T HA 0.439 4.787 4.350 -0.003 0.000 0.250 151 T C 1.627 176.386 174.700 0.097 0.000 1.100 151 T CA 1.126 63.314 62.100 0.147 0.000 1.038 151 T CB 0.422 69.382 68.868 0.153 0.000 0.962 151 T HN 0.808 nan 8.240 nan 0.000 0.516 152 R N 1.472 122.031 120.500 0.098 0.000 3.987 152 R HA -0.199 4.140 4.340 -0.003 0.000 0.298 152 R C 0.273 176.613 176.300 0.067 0.000 0.268 152 R CA 1.815 57.960 56.100 0.074 0.000 1.023 152 R CB -1.928 28.405 30.300 0.056 0.000 0.974 152 R HN 0.443 nan 8.270 nan 0.000 0.570 153 N N 2.035 120.764 118.700 0.049 0.000 2.187 153 N HA 0.070 4.809 4.740 -0.003 0.000 0.212 153 N C -0.565 174.960 175.510 0.024 0.000 1.152 153 N CA 0.087 53.160 53.050 0.039 0.000 0.872 153 N CB 0.500 39.005 38.487 0.031 0.000 1.025 153 N HN 0.256 nan 8.380 nan 0.000 0.514 154 E N 1.084 121.299 120.200 0.024 0.000 2.360 154 E HA 0.194 4.543 4.350 -0.003 0.000 0.269 154 E C -0.091 176.501 176.600 -0.014 0.000 1.022 154 E CA -0.019 56.385 56.400 0.006 0.000 0.887 154 E CB 2.002 31.713 29.700 0.017 0.000 0.990 154 E HN -0.177 nan 8.360 nan 0.000 0.426 155 V N 4.083 123.978 119.914 -0.031 0.000 2.823 155 V HA 0.530 4.649 4.120 -0.003 0.000 0.312 155 V C 0.176 176.233 176.094 -0.062 0.000 1.072 155 V CA -0.809 61.458 62.300 -0.055 0.000 0.937 155 V CB 1.845 33.635 31.823 -0.054 0.000 1.013 155 V HN 0.547 nan 8.190 nan 0.000 0.430 156 I N 1.498 122.017 120.570 -0.085 0.000 3.002 156 I HA 0.792 4.960 4.170 -0.003 0.000 0.310 156 I C -2.810 173.241 176.117 -0.110 0.000 1.087 156 I CA -2.779 58.480 61.300 -0.069 0.000 1.017 156 I CB 2.271 40.255 38.000 -0.026 0.000 1.226 156 I HN 0.362 nan 8.210 nan 0.000 0.443 157 P HA 0.347 nan 4.420 nan 0.000 0.275 157 P C -1.135 176.081 177.300 -0.139 0.000 1.228 157 P CA -0.090 62.969 63.100 -0.069 0.000 0.786 157 P CB 0.600 32.297 31.700 -0.005 0.000 0.927 158 M N 1.172 120.656 119.600 -0.193 0.000 2.294 158 M HA 0.314 4.792 4.480 -0.003 0.000 0.335 158 M C 0.193 176.557 176.300 0.108 0.000 1.079 158 M CA -0.428 54.691 55.300 -0.303 0.000 0.982 158 M CB 1.845 34.019 32.600 -0.709 0.000 1.651 158 M HN 0.223 nan 8.290 nan 0.000 0.437 159 S N 2.298 118.139 115.700 0.235 0.000 2.442 159 S HA 0.473 4.941 4.470 -0.003 0.000 0.297 159 S C -0.692 174.095 174.600 0.313 0.000 1.131 159 S CA -0.475 57.847 58.200 0.205 0.000 1.092 159 S CB 0.082 63.370 63.200 0.146 0.000 0.998 159 S HN 0.859 nan 8.310 nan 0.000 0.478 160 H N 2.679 121.802 119.070 0.088 0.000 3.080 160 H HA 0.375 4.930 4.556 -0.002 0.000 0.211 160 H C -2.656 172.696 175.328 0.041 0.000 1.359 160 H CA -1.084 55.015 56.048 0.086 0.000 1.322 160 H CB -0.066 29.758 29.762 0.104 0.000 2.164 160 H HN 0.382 nan 8.280 nan 0.000 0.526 161 P HA -0.032 nan 4.420 nan 0.000 0.226 161 P C 1.461 178.737 177.300 -0.040 0.000 1.153 161 P CA 1.418 64.461 63.100 -0.096 0.000 0.777 161 P CB 0.058 31.723 31.700 -0.059 0.000 0.794 162 G N -0.509 108.293 108.800 0.004 0.000 2.985 162 G HA2 0.293 4.251 3.960 -0.003 0.000 0.209 162 G HA3 0.293 4.251 3.960 -0.003 0.000 0.209 162 G C 0.492 175.406 174.900 0.022 0.000 1.165 162 G CA 0.317 45.415 45.100 -0.004 0.000 0.776 162 G HN 0.442 nan 8.290 nan 0.000 0.541 163 A N 0.297 123.171 122.820 0.090 0.000 2.876 163 A HA 0.511 4.830 4.320 -0.003 0.000 0.309 163 A C 0.240 177.918 177.584 0.158 0.000 1.168 163 A CA -0.147 51.977 52.037 0.146 0.000 0.762 163 A CB 0.674 19.802 19.000 0.215 0.000 1.262 163 A HN 0.755 nan 8.150 nan 0.000 0.435 164 V N -1.740 118.180 119.914 0.010 0.000 3.346 164 V HA 0.215 4.333 4.120 -0.003 0.000 0.309 164 V C 0.623 176.657 176.094 -0.100 0.000 1.457 164 V CA 0.778 63.066 62.300 -0.021 0.000 1.069 164 V CB 0.094 31.880 31.823 -0.062 0.000 0.944 164 V HN 0.526 nan 8.190 nan 0.000 0.449 165 D N 2.495 122.753 120.400 -0.237 0.000 2.183 165 D HA 0.120 4.759 4.640 -0.003 0.000 0.203 165 D C 0.932 177.096 176.300 -0.227 0.000 0.969 165 D CA 1.858 55.624 54.000 -0.390 0.000 0.842 165 D CB 0.583 40.724 40.800 -1.099 0.000 0.957 165 D HN 0.738 nan 8.370 nan 0.000 0.484 166 I N -2.713 117.771 120.570 -0.143 0.000 2.934 166 I HA 0.335 4.504 4.170 -0.003 0.000 0.306 166 I C -0.107 175.987 176.117 -0.038 0.000 1.110 166 I CA -1.221 60.033 61.300 -0.076 0.000 1.019 166 I CB 2.151 40.108 38.000 -0.072 0.000 1.227 166 I HN -0.437 nan 8.210 nan 0.000 0.434 167 V N 2.927 122.824 119.914 -0.028 0.000 2.617 167 V HA 0.342 4.461 4.120 -0.003 0.000 0.304 167 V C 0.672 176.721 176.094 -0.076 0.000 1.040 167 V CA 0.651 62.952 62.300 0.002 0.000 1.149 167 V CB 0.442 32.269 31.823 0.007 0.000 0.914 167 V HN 0.889 nan 8.190 nan 0.000 0.487 168 A N 7.230 130.005 122.820 -0.075 0.000 2.381 168 A HA 0.876 5.194 4.320 -0.003 0.000 0.299 168 A C -0.732 176.717 177.584 -0.224 0.000 1.049 168 A CA -0.612 51.318 52.037 -0.178 0.000 0.715 168 A CB 1.238 20.068 19.000 -0.283 0.000 1.222 168 A HN 0.965 nan 8.150 nan 0.000 0.428 169 I N -0.610 119.800 120.570 -0.267 0.000 3.002 169 I HA 0.791 4.959 4.170 -0.003 0.000 0.310 169 I C -0.639 175.353 176.117 -0.209 0.000 1.087 169 I CA -1.211 59.919 61.300 -0.282 0.000 1.017 169 I CB 2.266 40.041 38.000 -0.375 0.000 1.226 169 I HN 0.685 nan 8.210 nan 0.000 0.443 170 M N 5.473 124.959 119.600 -0.189 0.000 2.436 170 M HA 0.653 5.132 4.480 -0.003 0.000 0.331 170 M C -1.068 175.182 176.300 -0.083 0.000 1.135 170 M CA -0.798 54.413 55.300 -0.148 0.000 0.987 170 M CB 1.900 34.373 32.600 -0.211 0.000 1.687 170 M HN 0.771 nan 8.290 nan 0.000 0.445 171 I N 0.553 121.113 120.570 -0.016 0.000 3.067 171 I HA 0.891 5.059 4.170 -0.003 0.000 0.312 171 I C 0.184 176.336 176.117 0.059 0.000 1.073 171 I CA -1.104 60.207 61.300 0.018 0.000 1.016 171 I CB 1.698 39.717 38.000 0.030 0.000 1.227 171 I HN 0.675 nan 8.210 nan 0.000 0.456 172 G N 1.114 109.948 108.800 0.057 0.000 2.606 172 G HA2 0.036 3.994 3.960 -0.003 0.000 0.252 172 G HA3 0.036 3.994 3.960 -0.003 0.000 0.252 172 G C 0.436 175.423 174.900 0.144 0.000 1.206 172 G CA -0.409 44.735 45.100 0.073 0.000 0.861 172 G HN 0.941 nan 8.290 nan 0.000 0.561 173 N N 0.533 119.333 118.700 0.167 0.000 2.069 173 N HA -0.134 4.605 4.740 -0.003 0.000 0.191 173 N C 2.239 177.844 175.510 0.159 0.000 1.031 173 N CA 1.186 54.391 53.050 0.259 0.000 0.852 173 N CB -0.084 38.540 38.487 0.229 0.000 1.018 173 N HN 0.492 nan 8.380 nan 0.000 0.423 174 L N 0.688 121.971 121.223 0.100 0.000 2.046 174 L HA -0.153 4.186 4.340 -0.003 0.000 0.208 174 L C 2.653 179.543 176.870 0.033 0.000 1.077 174 L CA 1.142 56.019 54.840 0.061 0.000 0.747 174 L CB -0.413 41.678 42.059 0.054 0.000 0.896 174 L HN 0.164 nan 8.230 nan 0.000 0.432 175 K N 0.618 121.041 120.400 0.038 0.000 2.057 175 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 175 K C 1.936 178.505 176.600 -0.051 0.000 1.050 175 K CA 1.531 57.839 56.287 0.035 0.000 0.935 175 K CB -0.738 31.794 32.500 0.053 0.000 0.715 175 K HN 0.192 nan 8.250 nan 0.000 0.439 176 G N -0.557 108.157 108.800 -0.143 0.000 2.418 176 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.217 176 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.217 176 G C 1.561 176.019 174.900 -0.736 0.000 1.158 176 G CA 1.593 46.358 45.100 -0.557 0.000 0.771 176 G HN 0.542 nan 8.290 nan 0.000 0.545 177 T N -0.777 113.521 114.554 -0.427 0.000 2.857 177 T HA -0.018 4.331 4.350 -0.003 0.000 0.266 177 T C 2.145 176.786 174.700 -0.099 0.000 1.048 177 T CA 1.660 63.622 62.100 -0.230 0.000 1.139 177 T CB -0.178 68.677 68.868 -0.021 0.000 0.874 177 T HN 0.380 nan 8.240 nan 0.000 0.455 178 K N 0.959 121.338 120.400 -0.035 0.000 2.032 178 K HA -0.036 4.282 4.320 -0.003 0.000 0.209 178 K C 2.283 178.957 176.600 0.123 0.000 1.048 178 K CA 1.604 57.927 56.287 0.059 0.000 0.927 178 K CB -0.437 32.125 32.500 0.103 0.000 0.712 178 K HN 0.457 nan 8.250 nan 0.000 0.441 179 I N 0.784 121.390 120.570 0.060 0.000 2.202 179 I HA -0.259 3.910 4.170 -0.003 0.000 0.242 179 I C 2.338 178.433 176.117 -0.036 0.000 1.091 179 I CA 0.607 61.919 61.300 0.021 0.000 1.368 179 I CB -0.298 37.631 38.000 -0.119 0.000 1.058 179 I HN 0.251 nan 8.210 nan 0.000 0.410 180 L N 0.809 121.952 121.223 -0.132 0.000 2.012 180 L HA -0.271 4.067 4.340 -0.003 0.000 0.210 180 L C 2.495 179.360 176.870 -0.008 0.000 1.073 180 L CA 1.932 56.718 54.840 -0.089 0.000 0.748 180 L CB -0.770 41.198 42.059 -0.151 0.000 0.891 180 L HN 0.244 nan 8.230 nan 0.000 0.431 181 Q N -1.044 118.760 119.800 0.007 0.000 2.084 181 Q HA -0.175 4.163 4.340 -0.003 0.000 0.202 181 Q C 2.227 178.267 176.000 0.067 0.000 0.978 181 Q CA 1.814 57.640 55.803 0.038 0.000 0.844 181 Q CB -0.185 28.575 28.738 0.037 0.000 0.898 181 Q HN 0.576 nan 8.270 nan 0.000 0.426 182 S N 0.949 116.720 115.700 0.118 0.000 2.359 182 S HA -0.168 4.300 4.470 -0.003 0.000 0.224 182 S C 1.965 176.629 174.600 0.107 0.000 1.035 182 S CA 1.160 59.465 58.200 0.175 0.000 1.018 182 S CB -0.282 63.154 63.200 0.394 0.000 0.876 182 S HN 0.287 nan 8.310 nan 0.000 0.448 183 I N 1.529 122.134 120.570 0.058 0.000 2.163 183 I HA -0.264 3.905 4.170 -0.003 0.000 0.243 183 I C 2.662 178.795 176.117 0.027 0.000 1.085 183 I CA 1.342 62.656 61.300 0.024 0.000 1.347 183 I CB -0.441 37.560 38.000 0.003 0.000 1.044 183 I HN 0.330 nan 8.210 nan 0.000 0.408 184 Q N 0.192 120.010 119.800 0.030 0.000 2.226 184 Q HA -0.135 4.203 4.340 -0.003 0.000 0.204 184 Q C 1.666 177.684 176.000 0.031 0.000 0.975 184 Q CA 0.904 56.723 55.803 0.027 0.000 0.866 184 Q CB 0.013 28.769 28.738 0.029 0.000 0.915 184 Q HN 0.345 nan 8.270 nan 0.000 0.440 185 R N -0.677 119.849 120.500 0.043 0.000 2.356 185 R HA 0.099 4.438 4.340 -0.003 0.000 0.234 185 R C 0.797 177.126 176.300 0.047 0.000 0.929 185 R CA 0.674 56.801 56.100 0.046 0.000 1.084 185 R CB 0.473 30.805 30.300 0.053 0.000 1.105 185 R HN 0.405 nan 8.270 nan 0.000 0.515 186 G N 1.225 110.048 108.800 0.039 0.000 2.141 186 G HA2 -0.250 3.709 3.960 -0.003 0.000 0.242 186 G HA3 -0.250 3.709 3.960 -0.003 0.000 0.242 186 G C 0.117 175.038 174.900 0.034 0.000 0.982 186 G CA -0.266 44.852 45.100 0.029 0.000 0.662 186 G HN 0.291 nan 8.290 nan 0.000 0.527 187 I N 1.177 121.782 120.570 0.058 0.000 2.315 187 I HA 0.276 4.444 4.170 -0.003 0.000 0.291 187 I C 0.805 176.946 176.117 0.040 0.000 1.006 187 I CA -0.514 60.835 61.300 0.081 0.000 1.265 187 I CB 1.553 39.661 38.000 0.180 0.000 1.387 187 I HN 0.229 nan 8.210 nan 0.000 0.475 188 Q N 5.761 125.569 119.800 0.014 0.000 2.297 188 Q HA 0.323 4.661 4.340 -0.003 0.000 0.267 188 Q C -1.351 174.601 176.000 -0.081 0.000 1.006 188 Q CA -0.244 55.541 55.803 -0.031 0.000 0.896 188 Q CB 1.023 29.744 28.738 -0.028 0.000 1.186 188 Q HN 0.508 nan 8.270 nan 0.000 0.392 189 V N 4.209 124.025 119.914 -0.164 0.000 2.448 189 V HA 0.386 4.505 4.120 -0.003 0.000 0.295 189 V C -0.287 175.668 176.094 -0.233 0.000 1.025 189 V CA -0.680 61.416 62.300 -0.340 0.000 0.859 189 V CB 1.923 33.411 31.823 -0.559 0.000 0.988 189 V HN 0.837 nan 8.190 nan 0.000 0.431 190 T N 6.229 120.654 114.554 -0.215 0.000 2.855 190 T HA 0.658 5.006 4.350 -0.003 0.000 0.281 190 T C -0.447 174.167 174.700 -0.144 0.000 1.007 190 T CA -0.358 61.665 62.100 -0.128 0.000 1.009 190 T CB 1.471 70.296 68.868 -0.072 0.000 0.983 190 T HN 0.654 nan 8.240 nan 0.000 0.455 191 M N 3.253 122.793 119.600 -0.100 0.000 2.327 191 M HA 0.594 5.073 4.480 -0.003 0.000 0.298 191 M C -1.888 174.382 176.300 -0.050 0.000 1.065 191 M CA -0.789 54.461 55.300 -0.084 0.000 0.916 191 M CB 1.439 33.982 32.600 -0.095 0.000 1.630 191 M HN 0.337 nan 8.290 nan 0.000 0.442 192 V N 6.231 126.127 119.914 -0.030 0.000 2.398 192 V HA 0.501 4.620 4.120 -0.003 0.000 0.286 192 V C -0.288 175.811 176.094 0.010 0.000 1.026 192 V CA -0.496 61.796 62.300 -0.014 0.000 0.868 192 V CB 1.511 33.326 31.823 -0.014 0.000 0.982 192 V HN 0.758 nan 8.190 nan 0.000 0.443 193 I N 4.465 125.040 120.570 0.009 0.000 2.404 193 I HA 0.562 4.731 4.170 -0.003 0.000 0.293 193 I C -0.026 176.160 176.117 0.115 0.000 0.992 193 I CA -0.316 61.000 61.300 0.027 0.000 1.149 193 I CB 1.780 39.735 38.000 -0.074 0.000 1.315 193 I HN 0.612 nan 8.210 nan 0.000 0.446 194 E N 3.671 123.997 120.200 0.209 0.000 2.343 194 E HA 0.448 4.796 4.350 -0.003 0.000 0.270 194 E C -1.230 175.608 176.600 0.397 0.000 0.895 194 E CA -0.918 55.642 56.400 0.268 0.000 0.767 194 E CB 2.898 32.727 29.700 0.215 0.000 1.248 194 E HN 0.222 nan 8.360 nan 0.000 0.440 195 V N 2.373 122.442 119.914 0.258 0.000 2.585 195 V HA 0.154 4.272 4.120 -0.003 0.000 0.296 195 V C 0.840 177.098 176.094 0.273 0.000 1.035 195 V CA 0.917 63.281 62.300 0.108 0.000 1.084 195 V CB 0.732 32.427 31.823 -0.212 0.000 0.953 195 V HN 0.862 nan 8.190 nan 0.000 0.483 196 G N 5.018 113.956 108.800 0.231 0.000 3.434 196 G HA2 0.365 4.323 3.960 -0.003 0.000 0.192 196 G HA3 0.365 4.323 3.960 -0.003 0.000 0.192 196 G C -0.182 174.814 174.900 0.161 0.000 1.704 196 G CA -0.457 44.614 45.100 -0.048 0.000 0.936 196 G HN 0.569 nan 8.290 nan 0.000 0.623 197 K N 0.216 120.618 120.400 0.002 0.000 2.318 197 K HA 0.385 4.703 4.320 -0.003 0.000 0.249 197 K C -0.914 175.354 176.600 -0.553 0.000 0.942 197 K CA -0.686 55.489 56.287 -0.186 0.000 0.808 197 K CB 2.702 35.056 32.500 -0.244 0.000 1.189 197 K HN 0.253 nan 8.250 nan 0.000 0.428 198 K N 2.324 122.063 120.400 -1.101 0.000 2.297 198 K HA 0.141 4.460 4.320 -0.003 0.000 0.286 198 K C -1.127 174.874 176.600 -0.998 0.000 1.053 198 K CA -0.263 55.123 56.287 -1.501 0.000 0.940 198 K CB 0.439 31.947 32.500 -1.654 0.000 1.019 198 K HN 0.554 nan 8.250 nan 0.000 0.475 199 H N 1.778 120.506 119.070 -0.569 0.000 2.539 199 H HA 0.391 4.946 4.556 -0.003 0.000 0.332 199 H C 0.329 175.423 175.328 -0.390 0.000 1.031 199 H CA 0.612 56.421 56.048 -0.399 0.000 1.206 199 H CB 1.893 31.480 29.762 -0.291 0.000 1.446 199 H HN 0.994 nan 8.280 nan 0.000 0.496 200 G N 3.271 111.866 108.800 -0.341 0.000 2.741 200 G HA2 -0.203 3.755 3.960 -0.003 0.000 0.222 200 G HA3 -0.203 3.755 3.960 -0.003 0.000 0.222 200 G C -2.534 172.202 174.900 -0.275 0.000 1.364 200 G CA -0.794 44.076 45.100 -0.384 0.000 0.866 200 G HN 0.614 nan 8.290 nan 0.000 0.555 201 P HA 0.407 nan 4.420 nan 0.000 0.279 201 P C -0.661 176.548 177.300 -0.151 0.000 1.276 201 P CA -0.641 62.369 63.100 -0.149 0.000 0.801 201 P CB 0.475 32.162 31.700 -0.023 0.000 1.127 202 W N 0.325 121.616 121.300 -0.015 0.000 2.437 202 W HA 0.234 4.892 4.660 -0.003 0.000 0.312 202 W C 1.348 177.860 176.519 -0.012 0.000 1.242 202 W CA -0.371 56.966 57.345 -0.013 0.000 1.340 202 W CB 0.235 29.690 29.460 -0.008 0.000 1.327 202 W HN 0.089 nan 8.180 nan 0.000 0.476 203 V N 0.301 120.332 119.914 0.195 0.000 3.644 203 V HA 0.207 4.325 4.120 -0.003 0.000 0.267 203 V C 0.221 176.385 176.094 0.118 0.000 1.277 203 V CA 0.516 62.887 62.300 0.120 0.000 1.096 203 V CB -0.863 30.994 31.823 0.057 0.000 0.828 203 V HN 0.590 nan 8.190 nan 0.000 0.446 204 N N 0.000 118.800 118.700 0.166 0.000 1.763 204 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 204 N CA 0.000 53.120 53.050 0.118 0.000 0.885 204 N CB 0.000 38.537 38.487 0.084 0.000 1.341 204 N HN 0.000 nan 8.380 nan 0.000 0.667