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 3gft_1_D DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EXXXXXXDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXXXX XMRTGEGFLC VFAINNTKSF EDIHHYREQI DATA SEQUENCE KRVKDSEDVP MVLVGNKCDL PSRTVDTKQA QDLARSYGIP FIETSAKTRQ DATA SEQUENCE GVDDAFYTLV REIRKHK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.240 176.300 -0.101 0.000 1.140 1 M CA 0.000 55.264 55.300 -0.061 0.000 0.988 1 M CB 0.000 32.569 32.600 -0.051 0.000 1.302 2 T N 1.358 115.828 114.554 -0.139 0.000 2.767 2 T HA 0.428 4.778 4.350 -0.000 0.000 0.288 2 T C -0.776 173.708 174.700 -0.359 0.000 0.963 2 T CA -0.380 61.551 62.100 -0.281 0.000 1.019 2 T CB 1.294 69.952 68.868 -0.350 0.000 0.923 2 T HN 0.593 nan 8.240 nan 0.000 0.468 3 E N 2.439 122.408 120.200 -0.385 0.000 2.179 3 E HA 0.390 4.740 4.350 -0.000 0.000 0.275 3 E C -1.438 174.897 176.600 -0.440 0.000 0.945 3 E CA -0.734 55.491 56.400 -0.291 0.000 0.792 3 E CB 0.877 30.492 29.700 -0.142 0.000 1.125 3 E HN 0.554 nan 8.360 nan 0.000 0.397 4 Y N 2.227 122.524 120.300 -0.006 0.000 2.350 4 Y HA 0.304 4.854 4.550 -0.000 0.000 0.338 4 Y C -0.192 175.699 175.900 -0.016 0.000 0.961 4 Y CA -0.943 57.151 58.100 -0.009 0.000 1.100 4 Y CB 1.697 40.157 38.460 -0.000 0.000 1.179 4 Y HN 0.231 nan 8.280 nan 0.000 0.454 5 K N 5.498 125.966 120.400 0.114 0.000 2.268 5 K HA 0.458 4.778 4.320 -0.000 0.000 0.276 5 K C -1.117 175.450 176.600 -0.056 0.000 1.080 5 K CA -0.240 56.060 56.287 0.022 0.000 0.910 5 K CB 0.684 33.178 32.500 -0.010 0.000 1.163 5 K HN 0.578 nan 8.250 nan 0.000 0.465 6 L N 3.049 124.252 121.223 -0.034 0.000 2.307 6 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 6 L C -0.242 176.544 176.870 -0.140 0.000 1.023 6 L CA -1.292 53.489 54.840 -0.098 0.000 0.810 6 L CB 1.527 43.629 42.059 0.071 0.000 1.231 6 L HN 0.179 nan 8.230 nan 0.000 0.423 7 V N 3.581 123.288 119.914 -0.344 0.000 2.448 7 V HA 0.359 4.479 4.120 -0.000 0.000 0.295 7 V C 0.014 176.064 176.094 -0.074 0.000 1.025 7 V CA -0.702 61.462 62.300 -0.227 0.000 0.859 7 V CB 2.218 33.822 31.823 -0.366 0.000 0.988 7 V HN 0.445 nan 8.190 nan 0.000 0.431 8 V N 5.992 125.919 119.914 0.022 0.000 2.348 8 V HA 0.526 4.646 4.120 -0.000 0.000 0.270 8 V C 0.074 176.180 176.094 0.019 0.000 1.037 8 V CA -0.386 61.926 62.300 0.020 0.000 0.872 8 V CB 1.341 33.195 31.823 0.052 0.000 1.002 8 V HN 0.757 nan 8.190 nan 0.000 0.464 9 V N 2.326 122.224 119.914 -0.026 0.000 2.960 9 V HA 1.158 5.278 4.120 -0.000 0.000 0.315 9 V C 0.078 175.940 176.094 -0.386 0.000 1.087 9 V CA 0.008 62.203 62.300 -0.175 0.000 0.982 9 V CB 1.583 33.319 31.823 -0.144 0.000 1.039 9 V HN 1.402 nan 8.190 nan 0.000 0.437 10 G N 0.795 109.167 108.800 -0.712 0.000 2.345 10 G HA2 0.602 4.562 3.960 -0.000 0.000 0.310 10 G HA3 0.602 4.562 3.960 -0.000 0.000 0.310 10 G C -0.352 174.452 174.900 -0.159 0.000 1.476 10 G CA -0.156 44.590 45.100 -0.589 0.000 0.978 10 G HN 2.024 nan 8.290 nan 0.000 0.656 11 A N -0.406 122.484 122.820 0.117 0.000 2.536 11 A HA 0.607 4.927 4.320 -0.000 0.000 0.234 11 A C 1.440 179.101 177.584 0.129 0.000 1.076 11 A CA 1.076 53.242 52.037 0.216 0.000 0.769 11 A CB -0.029 19.110 19.000 0.231 0.000 1.020 11 A HN 2.415 nan 8.150 nan 0.000 0.508 12 G N -0.499 108.375 108.800 0.124 0.000 2.305 12 G HA2 0.508 4.468 3.960 -0.000 0.000 0.243 12 G HA3 0.508 4.468 3.960 -0.000 0.000 0.243 12 G C 1.243 176.191 174.900 0.080 0.000 1.288 12 G CA 0.512 45.666 45.100 0.090 0.000 0.901 12 G HN 2.385 nan 8.290 nan 0.000 0.516 13 G N 0.192 109.031 108.800 0.064 0.000 2.155 13 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.257 13 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.257 13 G C 1.227 176.164 174.900 0.063 0.000 0.983 13 G CA 0.912 46.046 45.100 0.057 0.000 0.676 13 G HN 1.971 nan 8.290 nan 0.000 0.528 14 V N -2.736 117.219 119.914 0.067 0.000 2.970 14 V HA 0.484 4.604 4.120 -0.000 0.000 0.260 14 V C 1.942 178.057 176.094 0.035 0.000 1.100 14 V CA 1.745 64.083 62.300 0.064 0.000 1.122 14 V CB -0.248 31.622 31.823 0.079 0.000 0.721 14 V HN 2.266 nan 8.190 nan 0.000 0.483 15 G N -0.047 108.775 108.800 0.036 0.000 2.145 15 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.145 15 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.145 15 G C 0.504 175.422 174.900 0.030 0.000 1.017 15 G CA 0.226 45.348 45.100 0.037 0.000 0.682 15 G HN 0.459 nan 8.290 nan 0.000 0.504 16 K N 0.415 120.831 120.400 0.028 0.000 2.057 16 K HA -0.012 4.308 4.320 -0.000 0.000 0.207 16 K C 2.563 179.192 176.600 0.047 0.000 1.049 16 K CA 1.685 57.992 56.287 0.033 0.000 0.931 16 K CB -0.169 32.351 32.500 0.032 0.000 0.714 16 K HN 0.304 nan 8.250 nan 0.000 0.440 17 S N 0.819 116.541 115.700 0.036 0.000 2.371 17 S HA -0.076 4.394 4.470 -0.000 0.000 0.224 17 S C 2.143 176.731 174.600 -0.021 0.000 1.029 17 S CA 0.992 59.202 58.200 0.016 0.000 0.978 17 S CB -0.177 63.040 63.200 0.028 0.000 0.833 17 S HN 0.413 nan 8.310 nan 0.000 0.466 18 A N 1.886 124.706 122.820 0.001 0.000 1.892 18 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 18 A C 2.122 179.735 177.584 0.048 0.000 1.188 18 A CA 1.412 53.464 52.037 0.025 0.000 0.631 18 A CB -0.954 18.113 19.000 0.112 0.000 0.822 18 A HN 0.447 nan 8.150 nan 0.000 0.447 19 L N -0.906 120.353 121.223 0.061 0.000 2.012 19 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 19 L C 2.837 179.752 176.870 0.075 0.000 1.073 19 L CA 1.962 56.864 54.840 0.104 0.000 0.748 19 L CB -0.893 41.251 42.059 0.142 0.000 0.891 19 L HN 0.395 nan 8.230 nan 0.000 0.431 20 T N -0.235 114.319 114.554 -0.001 0.000 2.812 20 T HA -0.069 4.281 4.350 -0.000 0.000 0.264 20 T C 1.900 176.361 174.700 -0.398 0.000 1.042 20 T CA 0.879 62.851 62.100 -0.213 0.000 1.140 20 T CB 0.016 68.728 68.868 -0.260 0.000 0.870 20 T HN 0.053 nan 8.240 nan 0.000 0.445 21 I N 1.484 121.868 120.570 -0.309 0.000 2.252 21 I HA -0.066 4.104 4.170 -0.000 0.000 0.245 21 I C 2.556 178.605 176.117 -0.113 0.000 1.102 21 I CA 1.136 62.293 61.300 -0.239 0.000 1.385 21 I CB -1.463 36.475 38.000 -0.105 0.000 1.064 21 I HN 0.189 nan 8.210 nan 0.000 0.414 22 Q N 1.147 120.908 119.800 -0.066 0.000 2.096 22 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 22 Q C 2.192 178.145 176.000 -0.079 0.000 0.982 22 Q CA 1.771 57.560 55.803 -0.024 0.000 0.850 22 Q CB -0.635 28.113 28.738 0.017 0.000 0.901 22 Q HN 0.437 nan 8.270 nan 0.000 0.422 23 L N -0.623 120.502 121.223 -0.163 0.000 2.017 23 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 23 L C 1.874 178.627 176.870 -0.196 0.000 1.073 23 L CA 1.546 56.236 54.840 -0.250 0.000 0.745 23 L CB -0.414 41.312 42.059 -0.556 0.000 0.894 23 L HN 0.285 nan 8.230 nan 0.000 0.432 24 I N -0.962 119.483 120.570 -0.208 0.000 2.277 24 I HA -0.138 4.032 4.170 -0.000 0.000 0.243 24 I C 2.054 178.138 176.117 -0.055 0.000 1.094 24 I CA 1.296 62.516 61.300 -0.133 0.000 1.393 24 I CB -1.103 36.808 38.000 -0.149 0.000 1.078 24 I HN 0.437 nan 8.210 nan 0.000 0.417 25 Q N -0.392 119.385 119.800 -0.038 0.000 2.217 25 Q HA 0.148 4.488 4.340 -0.000 0.000 0.217 25 Q C -0.275 175.753 176.000 0.046 0.000 0.844 25 Q CA -0.103 55.708 55.803 0.014 0.000 0.957 25 Q CB 0.549 29.312 28.738 0.041 0.000 1.127 25 Q HN 0.385 nan 8.270 nan 0.000 0.503 26 N N 0.505 119.224 118.700 0.032 0.000 2.747 26 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 26 N C -1.023 174.559 175.510 0.120 0.000 1.107 26 N CA 0.756 53.834 53.050 0.047 0.000 0.707 26 N CB -1.017 37.490 38.487 0.033 0.000 1.054 26 N HN 0.355 nan 8.380 nan 0.000 0.555 27 H N -0.420 118.657 119.070 0.012 0.000 2.529 27 H HA 0.514 5.070 4.556 -0.000 0.000 0.348 27 H C -1.260 174.121 175.328 0.088 0.000 1.079 27 H CA -1.000 55.072 56.048 0.040 0.000 1.198 27 H CB 0.548 30.313 29.762 0.005 0.000 1.521 27 H HN 0.075 nan 8.280 nan 0.000 0.514 28 F N 7.016 126.655 119.950 -0.518 0.000 2.404 28 F HA 0.324 4.851 4.527 -0.000 0.000 0.358 28 F C -0.647 174.793 175.800 -0.599 0.000 1.120 28 F CA -0.977 56.765 58.000 -0.430 0.000 1.144 28 F CB 0.487 39.341 39.000 -0.243 0.000 1.133 28 F HN 0.383 nan 8.300 nan 0.000 0.495 29 V N 3.670 123.010 119.914 -0.957 0.000 2.353 29 V HA 0.284 4.404 4.120 -0.000 0.000 0.264 29 V C 0.482 175.967 176.094 -1.016 0.000 1.049 29 V CA -0.384 61.474 62.300 -0.738 0.000 0.896 29 V CB 0.907 32.549 31.823 -0.301 0.000 1.025 29 V HN 0.842 nan 8.190 nan 0.000 0.475 30 D N 3.223 123.125 120.400 -0.829 0.000 2.323 30 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 30 D C 1.101 177.247 176.300 -0.257 0.000 0.973 30 D CA 0.710 54.371 54.000 -0.564 0.000 0.874 30 D CB 0.486 41.157 40.800 -0.215 0.000 0.930 30 D HN 0.875 nan 8.370 nan 0.000 0.521 39 S N 0.748 116.267 115.700 -0.302 0.000 2.513 39 S HA 0.853 5.323 4.470 -0.000 0.000 0.299 39 S C -1.271 173.039 174.600 -0.484 0.000 1.087 39 S CA -0.507 57.560 58.200 -0.221 0.000 1.012 39 S CB 1.454 64.594 63.200 -0.100 0.000 1.044 39 S HN 0.349 nan 8.310 nan 0.000 0.485 40 Y N 0.505 120.802 120.300 -0.005 0.000 2.602 40 Y HA 0.724 5.274 4.550 0.000 0.000 0.342 40 Y C 0.529 176.416 175.900 -0.022 0.000 1.029 40 Y CA -1.103 56.986 58.100 -0.018 0.000 1.080 40 Y CB 1.961 40.401 38.460 -0.032 0.000 1.284 40 Y HN 0.656 nan 8.280 nan 0.000 0.485 41 R N 1.114 121.699 120.500 0.143 0.000 2.725 41 R HA 0.635 4.975 4.340 -0.000 0.000 0.277 41 R C -1.594 174.735 176.300 0.048 0.000 0.987 41 R CA -1.220 54.922 56.100 0.068 0.000 0.901 41 R CB 2.737 33.057 30.300 0.034 0.000 1.207 41 R HN 0.637 nan 8.270 nan 0.000 0.463 42 K N 1.738 122.152 120.400 0.025 0.000 2.570 42 K HA 0.103 4.423 4.320 -0.000 0.000 0.256 42 K C -1.765 174.845 176.600 0.016 0.000 0.939 42 K CA -0.522 55.770 56.287 0.010 0.000 0.833 42 K CB 2.396 34.883 32.500 -0.021 0.000 1.318 42 K HN 0.567 nan 8.250 nan 0.000 0.433 43 Q N 3.285 123.092 119.800 0.013 0.000 2.274 43 Q HA 0.450 4.790 4.340 -0.000 0.000 0.256 43 Q C -0.855 175.151 176.000 0.010 0.000 0.927 43 Q CA -0.661 55.148 55.803 0.011 0.000 0.939 43 Q CB 1.191 29.931 28.738 0.003 0.000 1.201 43 Q HN 0.445 nan 8.270 nan 0.000 0.426 44 V N 0.822 120.737 119.914 0.001 0.000 3.078 44 V HA 0.726 4.846 4.120 -0.000 0.000 0.311 44 V C -0.848 175.198 176.094 -0.079 0.000 1.138 44 V CA -0.987 61.294 62.300 -0.032 0.000 1.007 44 V CB 2.025 33.823 31.823 -0.041 0.000 1.045 44 V HN 0.462 nan 8.190 nan 0.000 0.432 45 V N 3.759 123.604 119.914 -0.115 0.000 2.370 45 V HA 0.595 4.715 4.120 -0.000 0.000 0.283 45 V C -0.259 175.685 176.094 -0.250 0.000 1.023 45 V CA -0.188 62.037 62.300 -0.125 0.000 0.857 45 V CB 0.941 32.726 31.823 -0.062 0.000 0.985 45 V HN 0.766 nan 8.190 nan 0.000 0.443 46 I N 3.594 124.024 120.570 -0.234 0.000 2.478 46 I HA 0.468 4.638 4.170 -0.000 0.000 0.287 46 I C -0.274 175.772 176.117 -0.119 0.000 1.042 46 I CA -0.595 60.539 61.300 -0.277 0.000 1.067 46 I CB 1.900 39.678 38.000 -0.371 0.000 1.233 46 I HN 0.540 nan 8.210 nan 0.000 0.431 47 D N 5.052 125.405 120.400 -0.078 0.000 2.751 47 D HA -0.201 4.439 4.640 -0.000 0.000 0.233 47 D C 1.178 177.465 176.300 -0.023 0.000 1.149 47 D CA 1.787 55.768 54.000 -0.032 0.000 0.682 47 D CB -1.047 39.742 40.800 -0.018 0.000 1.068 47 D HN 1.171 nan 8.370 nan 0.000 0.429 48 G N -1.836 106.946 108.800 -0.031 0.000 2.162 48 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.260 48 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.260 48 G C 0.192 175.083 174.900 -0.014 0.000 0.976 48 G CA 1.083 46.172 45.100 -0.019 0.000 0.655 48 G HN 1.066 nan 8.290 nan 0.000 0.533 49 E N 0.428 120.618 120.200 -0.016 0.000 2.129 49 E HA 0.700 5.050 4.350 -0.000 0.000 0.268 49 E C 0.150 176.748 176.600 -0.003 0.000 0.900 49 E CA 0.146 56.547 56.400 0.002 0.000 0.755 49 E CB 0.849 30.566 29.700 0.028 0.000 1.117 49 E HN 0.507 nan 8.360 nan 0.000 0.410 50 T N 1.659 116.211 114.554 -0.003 0.000 2.870 50 T HA 0.445 4.795 4.350 -0.000 0.000 0.300 50 T C 0.340 175.049 174.700 0.015 0.000 0.989 50 T CA 0.266 62.362 62.100 -0.005 0.000 1.139 50 T CB -0.655 68.207 68.868 -0.010 0.000 0.920 50 T HN 1.029 nan 8.240 nan 0.000 0.537 51 C N 2.962 122.279 119.300 0.029 0.000 3.241 51 C HA 0.822 5.282 4.460 -0.000 0.000 0.312 51 C C -1.031 173.984 174.990 0.042 0.000 1.350 51 C CA -1.407 57.641 59.018 0.049 0.000 1.415 51 C CB 0.381 28.257 27.740 0.226 0.000 1.770 51 C HN 0.753 nan 8.230 nan 0.000 0.466 52 L N 1.963 123.196 121.223 0.017 0.000 2.276 52 L HA 0.648 4.988 4.340 -0.000 0.000 0.286 52 L C -0.560 176.347 176.870 0.063 0.000 1.024 52 L CA -0.583 54.269 54.840 0.019 0.000 0.826 52 L CB 0.676 42.724 42.059 -0.018 0.000 1.211 52 L HN 0.750 nan 8.230 nan 0.000 0.422 53 L N 4.580 125.853 121.223 0.083 0.000 2.281 53 L HA 0.340 4.680 4.340 -0.000 0.000 0.285 53 L C -0.613 176.301 176.870 0.073 0.000 1.074 53 L CA -0.373 54.532 54.840 0.109 0.000 0.817 53 L CB 0.889 43.004 42.059 0.092 0.000 1.168 53 L HN 0.566 nan 8.230 nan 0.000 0.434 54 D N 4.281 124.729 120.400 0.081 0.000 2.454 54 D HA 0.443 5.083 4.640 -0.000 0.000 0.225 54 D C -0.385 175.962 176.300 0.078 0.000 1.081 54 D CA -0.030 54.007 54.000 0.062 0.000 0.864 54 D CB 1.033 41.854 40.800 0.035 0.000 1.040 54 D HN 0.240 nan 8.370 nan 0.000 0.517 55 I N 2.788 123.424 120.570 0.109 0.000 2.321 55 I HA 0.243 4.413 4.170 -0.000 0.000 0.291 55 I C -0.559 175.655 176.117 0.162 0.000 0.998 55 I CA -0.954 60.436 61.300 0.150 0.000 1.227 55 I CB 1.236 39.339 38.000 0.171 0.000 1.368 55 I HN 0.122 nan 8.210 nan 0.000 0.466 56 L N 6.686 127.973 121.223 0.107 0.000 2.265 56 L HA 0.422 4.762 4.340 -0.000 0.000 0.289 56 L C -0.551 176.392 176.870 0.123 0.000 1.033 56 L CA 0.011 54.908 54.840 0.096 0.000 0.814 56 L CB 0.967 43.053 42.059 0.045 0.000 1.203 56 L HN 0.454 nan 8.230 nan 0.000 0.423 57 D N 2.986 123.483 120.400 0.162 0.000 2.317 57 D HA 0.343 4.983 4.640 -0.000 0.000 0.234 57 D C -0.202 176.165 176.300 0.111 0.000 1.112 57 D CA -0.101 53.993 54.000 0.156 0.000 0.840 57 D CB 1.036 41.977 40.800 0.234 0.000 1.078 57 D HN 0.663 nan 8.370 nan 0.000 0.486 58 T N 0.540 115.149 114.554 0.092 0.000 2.912 58 T HA 0.753 5.103 4.350 -0.000 0.000 0.280 58 T C 0.222 174.969 174.700 0.079 0.000 0.989 58 T CA -0.966 61.184 62.100 0.085 0.000 0.995 58 T CB 1.462 70.386 68.868 0.093 0.000 1.077 58 T HN 0.355 nan 8.240 nan 0.000 0.531 59 A N 0.328 123.198 122.820 0.082 0.000 2.310 59 A HA 0.780 5.100 4.320 -0.000 0.000 0.299 59 A C 0.586 178.234 177.584 0.105 0.000 1.147 59 A CA -0.292 51.794 52.037 0.082 0.000 0.818 59 A CB 0.305 19.349 19.000 0.073 0.000 1.096 59 A HN 1.282 nan 8.150 nan 0.000 0.495 73 R N 1.428 122.016 120.500 0.147 0.000 2.152 73 R HA -0.073 4.267 4.340 -0.000 0.000 0.232 73 R C 1.746 178.113 176.300 0.112 0.000 1.117 73 R CA 2.251 58.420 56.100 0.115 0.000 0.981 73 R CB 0.010 30.349 30.300 0.065 0.000 0.870 73 R HN 0.535 nan 8.270 nan 0.000 0.451 74 T N -3.074 111.536 114.554 0.093 0.000 3.067 74 T HA 0.154 4.504 4.350 -0.000 0.000 0.257 74 T C 0.985 175.709 174.700 0.041 0.000 1.105 74 T CA 0.186 62.320 62.100 0.057 0.000 1.104 74 T CB 0.207 69.095 68.868 0.033 0.000 0.925 74 T HN 0.221 nan 8.240 nan 0.000 0.498 75 G N 0.983 109.811 108.800 0.047 0.000 2.340 75 G HA2 0.282 4.242 3.960 -0.000 0.000 0.245 75 G HA3 0.282 4.242 3.960 -0.000 0.000 0.245 75 G C 0.290 175.156 174.900 -0.057 0.000 1.294 75 G CA -0.472 44.541 45.100 -0.144 0.000 0.896 75 G HN 0.502 nan 8.290 nan 0.000 0.522 76 E N 1.223 121.354 120.200 -0.114 0.000 2.340 76 E HA 0.195 4.545 4.350 -0.000 0.000 0.194 76 E C 1.193 177.779 176.600 -0.023 0.000 0.996 76 E CA 0.434 56.837 56.400 0.005 0.000 0.869 76 E CB 0.709 30.445 29.700 0.061 0.000 0.835 76 E HN 0.556 nan 8.360 nan 0.000 0.493 77 G N 0.559 109.216 108.800 -0.238 0.000 2.746 77 G HA2 0.519 4.479 3.960 -0.000 0.000 0.297 77 G HA3 0.519 4.479 3.960 -0.000 0.000 0.297 77 G C -1.532 173.103 174.900 -0.442 0.000 1.426 77 G CA -0.729 44.269 45.100 -0.170 0.000 0.989 77 G HN -0.036 nan 8.290 nan 0.000 0.520 78 F N 0.858 120.776 119.950 -0.053 0.000 2.507 78 F HA 0.528 5.055 4.527 0.000 0.000 0.325 78 F C 0.272 176.023 175.800 -0.082 0.000 1.116 78 F CA -0.918 57.049 58.000 -0.054 0.000 0.930 78 F CB 2.445 41.418 39.000 -0.046 0.000 1.146 78 F HN 0.065 nan 8.300 nan 0.000 0.447 79 L N 3.444 124.676 121.223 0.015 0.000 2.257 79 L HA 0.370 4.710 4.340 -0.000 0.000 0.290 79 L C -0.917 175.950 176.870 -0.005 0.000 1.044 79 L CA -0.471 54.326 54.840 -0.072 0.000 0.810 79 L CB 0.914 42.817 42.059 -0.260 0.000 1.193 79 L HN 0.689 nan 8.230 nan 0.000 0.425 80 C N 4.403 123.726 119.300 0.039 0.000 2.223 80 C HA 0.463 4.923 4.460 -0.000 0.000 0.324 80 C C 0.418 175.473 174.990 0.108 0.000 1.196 80 C CA -0.765 58.287 59.018 0.056 0.000 1.628 80 C CB 0.450 28.264 27.740 0.123 0.000 2.229 80 C HN 0.446 nan 8.230 nan 0.000 0.486 81 V N 5.371 125.308 119.914 0.038 0.000 2.417 81 V HA 0.601 4.721 4.120 -0.000 0.000 0.291 81 V C -0.126 176.073 176.094 0.176 0.000 1.024 81 V CA -0.345 61.982 62.300 0.045 0.000 0.861 81 V CB 0.787 32.582 31.823 -0.046 0.000 0.985 81 V HN 0.776 nan 8.190 nan 0.000 0.436 82 F N 2.553 122.580 119.950 0.129 0.000 2.613 82 F HA 1.006 5.533 4.527 0.000 0.000 0.342 82 F C 0.032 175.912 175.800 0.134 0.000 1.066 82 F CA -1.321 56.779 58.000 0.166 0.000 1.002 82 F CB 1.620 40.794 39.000 0.290 0.000 1.319 82 F HN 0.530 nan 8.300 nan 0.000 0.495 83 A N 1.471 124.411 122.820 0.200 0.000 2.318 83 A HA 0.564 4.884 4.320 -0.000 0.000 0.324 83 A C 0.494 178.208 177.584 0.217 0.000 1.170 83 A CA -0.708 51.372 52.037 0.071 0.000 0.810 83 A CB 0.435 19.496 19.000 0.102 0.000 1.198 83 A HN 1.079 nan 8.150 nan 0.000 0.484 84 I N 0.342 120.959 120.570 0.079 0.000 3.176 84 I HA -0.036 4.134 4.170 -0.000 0.000 0.275 84 I C 0.957 177.149 176.117 0.126 0.000 1.298 84 I CA 1.282 62.684 61.300 0.170 0.000 1.445 84 I CB -0.246 37.800 38.000 0.076 0.000 1.075 84 I HN 0.540 nan 8.210 nan 0.000 0.482 85 N N 0.463 119.226 118.700 0.105 0.000 2.234 85 N HA 0.060 4.800 4.740 -0.000 0.000 0.227 85 N C -0.350 175.217 175.510 0.094 0.000 1.151 85 N CA -0.136 52.960 53.050 0.077 0.000 0.865 85 N CB -0.230 38.288 38.487 0.051 0.000 1.066 85 N HN 0.326 nan 8.380 nan 0.000 0.515 86 N N 0.268 119.054 118.700 0.143 0.000 2.640 86 N HA 0.167 4.907 4.740 -0.000 0.000 0.262 86 N C -0.082 175.541 175.510 0.188 0.000 1.174 86 N CA -0.056 53.085 53.050 0.152 0.000 0.791 86 N CB 1.159 39.742 38.487 0.159 0.000 1.279 86 N HN -0.088 nan 8.380 nan 0.000 0.535 87 T N 1.436 116.070 114.554 0.133 0.000 2.737 87 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 87 T C 1.646 176.445 174.700 0.165 0.000 1.040 87 T CA 1.261 63.441 62.100 0.133 0.000 1.142 87 T CB 0.242 69.159 68.868 0.083 0.000 0.861 87 T HN 0.476 nan 8.240 nan 0.000 0.456 88 K N 1.051 121.531 120.400 0.132 0.000 2.097 88 K HA -0.113 4.207 4.320 -0.000 0.000 0.205 88 K C 2.621 179.309 176.600 0.146 0.000 1.050 88 K CA 1.527 57.881 56.287 0.112 0.000 0.938 88 K CB -0.174 32.377 32.500 0.084 0.000 0.718 88 K HN 0.452 nan 8.250 nan 0.000 0.442 89 S N -0.035 115.786 115.700 0.202 0.000 2.402 89 S HA -0.160 4.310 4.470 -0.000 0.000 0.229 89 S C 1.838 176.618 174.600 0.300 0.000 1.021 89 S CA 0.737 59.096 58.200 0.265 0.000 0.974 89 S CB -0.517 62.861 63.200 0.296 0.000 0.800 89 S HN 0.426 nan 8.310 nan 0.000 0.484 90 F N 2.447 122.436 119.950 0.066 0.000 2.234 90 F HA 0.209 4.736 4.527 0.000 0.000 0.296 90 F C 2.139 177.872 175.800 -0.111 0.000 1.089 90 F CA 1.189 59.047 58.000 -0.237 0.000 1.343 90 F CB -0.334 38.341 39.000 -0.543 0.000 1.040 90 F HN 0.185 nan 8.300 nan 0.000 0.498 91 E N -0.150 120.013 120.200 -0.061 0.000 2.204 91 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 91 E C 1.476 178.036 176.600 -0.067 0.000 0.989 91 E CA 1.149 57.479 56.400 -0.116 0.000 0.824 91 E CB -0.169 29.531 29.700 0.000 0.000 0.756 91 E HN 0.374 nan 8.360 nan 0.000 0.477 92 D N 0.346 120.764 120.400 0.030 0.000 2.312 92 D HA -0.085 4.555 4.640 -0.000 0.000 0.211 92 D C 1.642 178.052 176.300 0.184 0.000 0.964 92 D CA 0.418 54.481 54.000 0.106 0.000 0.877 92 D CB 0.089 41.039 40.800 0.251 0.000 0.924 92 D HN 0.127 nan 8.370 nan 0.000 0.515 93 I N 0.694 121.342 120.570 0.130 0.000 2.361 93 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 93 I C 2.246 178.460 176.117 0.161 0.000 1.133 93 I CA 1.147 62.566 61.300 0.198 0.000 1.413 93 I CB -1.021 36.986 38.000 0.011 0.000 1.073 93 I HN 0.274 nan 8.210 nan 0.000 0.424 94 H N 0.406 119.482 119.070 0.010 0.000 2.352 94 H HA -0.249 4.306 4.556 -0.000 0.000 0.299 94 H C 2.379 177.689 175.328 -0.031 0.000 1.097 94 H CA 2.074 58.134 56.048 0.020 0.000 1.311 94 H CB -0.172 29.590 29.762 0.000 0.000 1.377 94 H HN 0.419 nan 8.280 nan 0.000 0.504 95 H N -0.115 118.843 119.070 -0.188 0.000 2.319 95 H HA -0.186 4.370 4.556 -0.000 0.000 0.299 95 H C 1.699 176.804 175.328 -0.371 0.000 1.092 95 H CA 1.924 57.769 56.048 -0.337 0.000 1.302 95 H CB -0.372 29.168 29.762 -0.371 0.000 1.373 95 H HN 0.373 nan 8.280 nan 0.000 0.497 96 Y N 0.931 121.060 120.300 -0.285 0.000 2.181 96 Y HA -0.144 4.406 4.550 0.000 0.000 0.288 96 Y C 3.179 178.858 175.900 -0.368 0.000 1.146 96 Y CA 1.630 59.533 58.100 -0.327 0.000 1.164 96 Y CB -0.443 37.956 38.460 -0.102 0.000 0.982 96 Y HN 0.177 nan 8.280 nan 0.000 0.515 97 R N 0.391 120.771 120.500 -0.200 0.000 2.092 97 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 97 R C 1.829 177.900 176.300 -0.382 0.000 1.119 97 R CA 1.554 57.458 56.100 -0.327 0.000 0.970 97 R CB 0.015 30.027 30.300 -0.479 0.000 0.864 97 R HN 0.149 nan 8.270 nan 0.000 0.440 98 E N 0.461 120.399 120.200 -0.436 0.000 2.076 98 E HA -0.206 4.144 4.350 -0.000 0.000 0.190 98 E C 1.777 178.183 176.600 -0.324 0.000 0.979 98 E CA 0.969 57.133 56.400 -0.393 0.000 0.807 98 E CB -0.271 29.146 29.700 -0.471 0.000 0.761 98 E HN 0.521 nan 8.360 nan 0.000 0.454 99 Q N 0.452 120.019 119.800 -0.388 0.000 2.124 99 Q HA -0.128 4.212 4.340 -0.000 0.000 0.202 99 Q C 2.188 178.023 176.000 -0.274 0.000 0.977 99 Q CA 1.108 56.709 55.803 -0.335 0.000 0.850 99 Q CB -0.063 28.396 28.738 -0.466 0.000 0.901 99 Q HN 0.254 nan 8.270 nan 0.000 0.429 100 I N 0.287 120.656 120.570 -0.334 0.000 2.286 100 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 100 I C 2.176 178.114 176.117 -0.299 0.000 1.104 100 I CA 1.165 62.215 61.300 -0.416 0.000 1.397 100 I CB -0.068 37.536 38.000 -0.659 0.000 1.072 100 I HN 0.108 nan 8.210 nan 0.000 0.417 101 K N 0.302 120.549 120.400 -0.255 0.000 2.148 101 K HA -0.165 4.155 4.320 -0.000 0.000 0.204 101 K C 2.208 178.731 176.600 -0.127 0.000 1.050 101 K CA 0.955 57.138 56.287 -0.173 0.000 0.942 101 K CB -0.149 32.252 32.500 -0.166 0.000 0.724 101 K HN 0.203 nan 8.250 nan 0.000 0.446 102 R N 0.840 121.255 120.500 -0.140 0.000 2.066 102 R HA -0.099 4.241 4.340 -0.000 0.000 0.232 102 R C 1.969 178.223 176.300 -0.078 0.000 1.131 102 R CA 1.252 57.291 56.100 -0.101 0.000 0.955 102 R CB -0.216 30.019 30.300 -0.108 0.000 0.851 102 R HN -0.043 nan 8.270 nan 0.000 0.432 103 V N 1.797 121.657 119.914 -0.091 0.000 2.270 103 V HA -0.200 3.920 4.120 -0.000 0.000 0.245 103 V C 2.116 178.187 176.094 -0.038 0.000 1.043 103 V CA 1.767 64.031 62.300 -0.059 0.000 1.014 103 V CB -0.359 31.427 31.823 -0.061 0.000 0.645 103 V HN 0.301 nan 8.190 nan 0.000 0.447 104 K N -0.353 120.016 120.400 -0.052 0.000 2.439 104 K HA -0.054 4.266 4.320 -0.000 0.000 0.197 104 K C 0.731 177.324 176.600 -0.012 0.000 1.041 104 K CA 0.605 56.882 56.287 -0.016 0.000 0.970 104 K CB -0.572 31.918 32.500 -0.017 0.000 0.773 104 K HN 0.552 nan 8.250 nan 0.000 0.479 105 D N 0.883 121.266 120.400 -0.029 0.000 2.697 105 D HA -0.154 4.486 4.640 -0.000 0.000 0.238 105 D C -1.127 175.166 176.300 -0.012 0.000 1.152 105 D CA 0.664 54.651 54.000 -0.021 0.000 0.666 105 D CB -1.006 39.789 40.800 -0.009 0.000 1.037 105 D HN 0.146 nan 8.370 nan 0.000 0.423 106 S N -0.646 115.041 115.700 -0.022 0.000 2.556 106 S HA 0.463 4.933 4.470 -0.000 0.000 0.271 106 S C 0.560 175.148 174.600 -0.020 0.000 1.135 106 S CA -0.571 57.625 58.200 -0.007 0.000 0.858 106 S CB 1.651 64.860 63.200 0.015 0.000 1.114 106 S HN 0.069 nan 8.310 nan 0.000 0.468 107 E N 1.232 121.431 120.200 -0.001 0.000 2.166 107 E HA 0.028 4.378 4.350 -0.000 0.000 0.192 107 E C -0.102 176.508 176.600 0.017 0.000 0.967 107 E CA 0.527 56.924 56.400 -0.005 0.000 0.840 107 E CB 0.047 29.751 29.700 0.007 0.000 0.795 107 E HN 0.785 nan 8.360 nan 0.000 0.470 108 D N 1.114 121.550 120.400 0.061 0.000 3.088 108 D HA 0.088 4.728 4.640 -0.000 0.000 0.310 108 D C -0.136 176.302 176.300 0.230 0.000 1.351 108 D CA -0.450 53.642 54.000 0.154 0.000 0.921 108 D CB -0.003 40.869 40.800 0.120 0.000 1.045 108 D HN -0.279 nan 8.370 nan 0.000 0.504 109 V N 1.266 121.234 119.914 0.090 0.000 2.530 109 V HA 0.235 4.355 4.120 -0.000 0.000 0.282 109 V C -1.966 174.094 176.094 -0.057 0.000 1.048 109 V CA -1.517 60.804 62.300 0.035 0.000 0.997 109 V CB 0.977 32.789 31.823 -0.017 0.000 0.987 109 V HN 0.182 nan 8.190 nan 0.000 0.477 110 P HA 0.152 nan 4.420 nan 0.000 0.258 110 P C -0.465 176.818 177.300 -0.028 0.000 1.187 110 P CA 0.742 63.653 63.100 -0.315 0.000 0.767 110 P CB 0.174 31.686 31.700 -0.313 0.000 0.770 111 M N 2.460 122.051 119.600 -0.015 0.000 2.484 111 M HA 0.435 4.915 4.480 -0.000 0.000 0.289 111 M C -1.181 175.152 176.300 0.055 0.000 1.206 111 M CA -0.949 54.387 55.300 0.059 0.000 0.892 111 M CB 2.868 35.504 32.600 0.059 0.000 1.712 111 M HN -0.118 nan 8.290 nan 0.000 0.462 112 V N 2.785 122.731 119.914 0.054 0.000 2.588 112 V HA 0.473 4.593 4.120 -0.000 0.000 0.304 112 V C -1.118 175.041 176.094 0.110 0.000 1.042 112 V CA -0.852 61.484 62.300 0.060 0.000 0.877 112 V CB 2.055 33.863 31.823 -0.024 0.000 0.996 112 V HN 0.660 nan 8.190 nan 0.000 0.425 113 L N 6.322 127.675 121.223 0.217 0.000 2.265 113 L HA 0.627 4.967 4.340 -0.000 0.000 0.288 113 L C -0.460 176.594 176.870 0.307 0.000 1.058 113 L CA 0.330 55.384 54.840 0.357 0.000 0.809 113 L CB 1.311 43.684 42.059 0.524 0.000 1.179 113 L HN 0.467 nan 8.230 nan 0.000 0.429 114 V N 4.772 124.799 119.914 0.188 0.000 2.407 114 V HA 0.576 4.697 4.120 -0.000 0.000 0.291 114 V C 0.563 176.496 176.094 -0.269 0.000 1.018 114 V CA -0.484 61.768 62.300 -0.080 0.000 0.842 114 V CB 1.354 33.082 31.823 -0.159 0.000 0.996 114 V HN 0.883 nan 8.190 nan 0.000 0.426 115 G N 3.024 111.565 108.800 -0.432 0.000 2.607 115 G HA2 0.352 4.312 3.960 -0.000 0.000 0.332 115 G HA3 0.352 4.312 3.960 -0.000 0.000 0.332 115 G C -0.257 174.349 174.900 -0.490 0.000 1.046 115 G CA -0.319 44.228 45.100 -0.921 0.000 1.099 115 G HN 0.596 nan 8.290 nan 0.000 0.451 116 N N 1.238 119.678 118.700 -0.433 0.000 2.408 116 N HA 0.240 4.980 4.740 -0.000 0.000 0.260 116 N C 0.811 176.232 175.510 -0.149 0.000 1.242 116 N CA -0.331 52.586 53.050 -0.223 0.000 0.959 116 N CB 0.422 38.822 38.487 -0.146 0.000 1.201 116 N HN 0.493 nan 8.380 nan 0.000 0.511 117 K N -0.630 119.713 120.400 -0.095 0.000 3.192 117 K HA -0.187 4.133 4.320 -0.000 0.000 0.278 117 K C 0.793 177.354 176.600 -0.064 0.000 1.164 117 K CA 0.771 57.022 56.287 -0.059 0.000 0.816 117 K CB -2.576 29.913 32.500 -0.019 0.000 1.256 117 K HN 0.704 nan 8.250 nan 0.000 0.497 118 C N -0.461 118.787 119.300 -0.086 0.000 2.485 118 C HA -0.034 4.426 4.460 -0.000 0.000 0.283 118 C C 1.896 176.848 174.990 -0.063 0.000 1.478 118 C CA 0.692 59.669 59.018 -0.070 0.000 1.741 118 C CB -0.563 27.126 27.740 -0.085 0.000 1.675 118 C HN 0.559 nan 8.230 nan 0.000 0.573 119 D N 0.635 120.990 120.400 -0.076 0.000 2.333 119 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 119 D C 0.769 177.035 176.300 -0.057 0.000 0.984 119 D CA 0.221 54.174 54.000 -0.078 0.000 0.873 119 D CB -0.157 40.573 40.800 -0.116 0.000 0.935 119 D HN 0.521 nan 8.370 nan 0.000 0.521 120 L N 1.981 123.178 121.223 -0.043 0.000 2.375 120 L HA 0.325 4.665 4.340 -0.000 0.000 0.271 120 L C -1.695 175.166 176.870 -0.014 0.000 1.107 120 L CA -1.678 53.147 54.840 -0.024 0.000 0.806 120 L CB 1.176 43.229 42.059 -0.010 0.000 1.146 120 L HN -0.095 nan 8.230 nan 0.000 0.447 121 P HA 0.184 nan 4.420 nan 0.000 0.312 121 P C -0.181 177.121 177.300 0.003 0.000 1.308 121 P CA -0.402 62.696 63.100 -0.005 0.000 0.743 121 P CB 0.622 32.319 31.700 -0.005 0.000 1.364 122 S N -2.885 112.817 115.700 0.004 0.000 3.682 122 S HA -0.173 4.297 4.470 -0.000 0.000 0.354 122 S C 0.550 175.158 174.600 0.014 0.000 1.034 122 S CA 0.534 58.740 58.200 0.009 0.000 1.084 122 S CB -1.637 61.570 63.200 0.012 0.000 0.903 122 S HN 0.694 nan 8.310 nan 0.000 0.470 123 R N 1.293 121.800 120.500 0.011 0.000 2.538 123 R HA 0.142 4.482 4.340 -0.000 0.000 0.282 123 R C 1.419 177.725 176.300 0.010 0.000 1.009 123 R CA 1.378 57.487 56.100 0.015 0.000 1.063 123 R CB 0.262 30.568 30.300 0.010 0.000 0.945 123 R HN 0.474 nan 8.270 nan 0.000 0.414 124 T N -0.118 114.446 114.554 0.017 0.000 2.975 124 T HA 0.161 4.511 4.350 -0.000 0.000 0.257 124 T C 0.176 174.856 174.700 -0.033 0.000 1.003 124 T CA -0.231 61.871 62.100 0.003 0.000 0.932 124 T CB 0.531 69.412 68.868 0.022 0.000 1.087 124 T HN 0.216 nan 8.240 nan 0.000 0.512 125 V N 3.269 123.159 119.914 -0.041 0.000 2.409 125 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 125 V C -0.729 175.282 176.094 -0.138 0.000 1.020 125 V CA -1.319 60.880 62.300 -0.169 0.000 0.848 125 V CB 1.467 33.148 31.823 -0.237 0.000 0.990 125 V HN 0.319 nan 8.190 nan 0.000 0.430 126 D N 2.684 122.966 120.400 -0.197 0.000 2.357 126 D HA 0.166 4.806 4.640 -0.000 0.000 0.242 126 D C 1.228 177.440 176.300 -0.146 0.000 1.153 126 D CA -0.051 53.870 54.000 -0.133 0.000 0.918 126 D CB 1.551 42.276 40.800 -0.125 0.000 1.181 126 D HN 0.509 nan 8.370 nan 0.000 0.435 127 T N 0.606 115.127 114.554 -0.055 0.000 2.857 127 T HA -0.126 4.224 4.350 -0.000 0.000 0.266 127 T C 1.713 176.340 174.700 -0.121 0.000 1.048 127 T CA 0.825 62.923 62.100 -0.004 0.000 1.139 127 T CB 0.122 69.047 68.868 0.095 0.000 0.874 127 T HN 0.347 nan 8.240 nan 0.000 0.455 128 K N 0.870 121.207 120.400 -0.104 0.000 2.097 128 K HA -0.094 4.226 4.320 -0.000 0.000 0.205 128 K C 2.367 178.870 176.600 -0.162 0.000 1.050 128 K CA 1.105 57.328 56.287 -0.107 0.000 0.938 128 K CB -0.027 32.432 32.500 -0.069 0.000 0.718 128 K HN 0.399 nan 8.250 nan 0.000 0.442 129 Q N -0.180 119.498 119.800 -0.203 0.000 2.020 129 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 129 Q C 2.130 178.001 176.000 -0.215 0.000 0.982 129 Q CA 1.751 57.428 55.803 -0.210 0.000 0.838 129 Q CB -0.189 28.355 28.738 -0.323 0.000 0.899 129 Q HN 0.370 nan 8.270 nan 0.000 0.423 130 A N 0.836 123.401 122.820 -0.424 0.000 1.902 130 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 130 A C 1.977 179.189 177.584 -0.620 0.000 1.181 130 A CA 1.478 53.231 52.037 -0.473 0.000 0.623 130 A CB -0.519 18.045 19.000 -0.727 0.000 0.818 130 A HN 0.342 nan 8.150 nan 0.000 0.443 131 Q N -0.548 118.877 119.800 -0.625 0.000 2.135 131 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 131 Q C 1.383 177.282 176.000 -0.168 0.000 0.981 131 Q CA 1.622 57.230 55.803 -0.325 0.000 0.856 131 Q CB -0.141 28.520 28.738 -0.129 0.000 0.902 131 Q HN 0.615 nan 8.270 nan 0.000 0.425 132 D N 0.106 120.409 120.400 -0.161 0.000 2.123 132 D HA -0.118 4.522 4.640 -0.000 0.000 0.200 132 D C 1.766 177.968 176.300 -0.163 0.000 0.976 132 D CA 0.610 54.539 54.000 -0.119 0.000 0.831 132 D CB -0.043 40.699 40.800 -0.096 0.000 0.974 132 D HN 0.123 nan 8.370 nan 0.000 0.469 133 L N 0.846 121.952 121.223 -0.195 0.000 2.093 133 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 133 L C 2.106 178.670 176.870 -0.510 0.000 1.085 133 L CA 1.303 55.921 54.840 -0.369 0.000 0.755 133 L CB -0.531 41.360 42.059 -0.280 0.000 0.904 133 L HN -0.066 nan 8.230 nan 0.000 0.435 134 A N -0.462 122.229 122.820 -0.215 0.000 1.855 134 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 134 A C 2.516 180.097 177.584 -0.004 0.000 1.191 134 A CA 1.654 53.680 52.037 -0.018 0.000 0.613 134 A CB -0.659 18.415 19.000 0.122 0.000 0.829 134 A HN 0.450 nan 8.150 nan 0.000 0.442 135 R N 0.391 120.871 120.500 -0.034 0.000 2.127 135 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 135 R C 2.279 178.572 176.300 -0.012 0.000 1.134 135 R CA 1.975 58.074 56.100 -0.002 0.000 0.975 135 R CB -0.274 30.017 30.300 -0.015 0.000 0.865 135 R HN 0.641 nan 8.270 nan 0.000 0.447 136 S N -0.973 114.666 115.700 -0.101 0.000 2.481 136 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 136 S C 1.162 175.804 174.600 0.070 0.000 0.996 136 S CA 0.398 58.548 58.200 -0.084 0.000 0.942 136 S CB -0.081 62.997 63.200 -0.204 0.000 0.768 136 S HN 0.407 nan 8.310 nan 0.000 0.520 137 Y N 1.407 121.731 120.300 0.040 0.000 2.458 137 Y HA 0.430 4.980 4.550 -0.000 0.000 0.254 137 Y C 1.951 177.886 175.900 0.057 0.000 1.120 137 Y CA -1.040 57.088 58.100 0.047 0.000 1.282 137 Y CB -0.558 37.934 38.460 0.053 0.000 1.109 137 Y HN 0.378 nan 8.280 nan 0.000 0.526 138 G N 1.772 110.692 108.800 0.200 0.000 2.221 138 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.265 138 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.265 138 G C 0.234 175.234 174.900 0.166 0.000 1.041 138 G CA 0.616 45.804 45.100 0.148 0.000 0.807 138 G HN 0.498 nan 8.290 nan 0.000 0.502 139 I N -3.079 117.608 120.570 0.196 0.000 2.910 139 I HA 0.879 5.049 4.170 -0.000 0.000 0.310 139 I C -2.444 173.779 176.117 0.178 0.000 1.043 139 I CA -3.338 58.074 61.300 0.186 0.000 1.053 139 I CB 2.019 40.145 38.000 0.210 0.000 1.242 139 I HN -0.119 nan 8.210 nan 0.000 0.452 140 P HA 0.313 nan 4.420 nan 0.000 0.276 140 P C -1.397 176.044 177.300 0.234 0.000 1.244 140 P CA -0.030 63.165 63.100 0.159 0.000 0.801 140 P CB 0.490 32.246 31.700 0.092 0.000 1.006 141 F N 2.624 122.613 119.950 0.066 0.000 2.520 141 F HA 0.600 5.127 4.527 0.000 0.000 0.322 141 F C -1.414 174.408 175.800 0.037 0.000 1.103 141 F CA -1.017 57.028 58.000 0.075 0.000 0.926 141 F CB 0.977 40.035 39.000 0.096 0.000 1.154 141 F HN 0.057 nan 8.300 nan 0.000 0.453 142 I N 4.252 124.298 120.570 -0.873 0.000 2.686 142 I HA 0.340 4.510 4.170 -0.000 0.000 0.295 142 I C -0.828 174.676 176.117 -1.020 0.000 1.114 142 I CA -0.720 60.105 61.300 -0.791 0.000 1.038 142 I CB 1.932 39.712 38.000 -0.366 0.000 1.238 142 I HN 0.581 nan 8.210 nan 0.000 0.420 143 E N 3.421 123.188 120.200 -0.722 0.000 2.197 143 E HA 0.556 4.906 4.350 -0.000 0.000 0.281 143 E C -0.491 175.939 176.600 -0.282 0.000 0.995 143 E CA -0.366 55.772 56.400 -0.437 0.000 0.808 143 E CB 2.110 31.666 29.700 -0.240 0.000 1.093 143 E HN 0.726 nan 8.360 nan 0.000 0.394 144 T N -0.771 113.639 114.554 -0.239 0.000 2.906 144 T HA 0.565 4.915 4.350 -0.000 0.000 0.295 144 T C -0.569 174.044 174.700 -0.144 0.000 1.075 144 T CA -0.903 61.089 62.100 -0.180 0.000 1.005 144 T CB 1.841 70.604 68.868 -0.175 0.000 1.136 144 T HN 0.219 nan 8.240 nan 0.000 0.498 145 S N -0.161 115.464 115.700 -0.124 0.000 2.672 145 S HA 0.614 5.084 4.470 -0.000 0.000 0.291 145 S C 1.022 175.553 174.600 -0.115 0.000 1.145 145 S CA -0.190 57.936 58.200 -0.124 0.000 1.013 145 S CB 1.011 64.124 63.200 -0.147 0.000 1.017 145 S HN 1.189 nan 8.310 nan 0.000 0.487 146 A N 4.683 127.457 122.820 -0.077 0.000 2.119 146 A HA 0.077 4.397 4.320 -0.000 0.000 0.217 146 A C 1.928 179.434 177.584 -0.129 0.000 1.153 146 A CA 1.161 53.197 52.037 -0.001 0.000 0.692 146 A CB -0.267 18.824 19.000 0.152 0.000 0.799 146 A HN 0.807 nan 8.150 nan 0.000 0.458 147 K N -0.450 119.674 120.400 -0.459 0.000 2.029 147 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 147 K C 2.093 178.431 176.600 -0.437 0.000 1.042 147 K CA 1.685 57.422 56.287 -0.916 0.000 0.949 147 K CB -0.182 31.703 32.500 -1.025 0.000 0.740 147 K HN 0.531 nan 8.250 nan 0.000 0.442 148 T N -2.050 112.328 114.554 -0.294 0.000 3.088 148 T HA 0.096 4.446 4.350 -0.000 0.000 0.259 148 T C 0.973 175.593 174.700 -0.133 0.000 1.122 148 T CA 0.295 62.284 62.100 -0.185 0.000 1.095 148 T CB 0.109 68.887 68.868 -0.150 0.000 0.930 148 T HN 0.374 nan 8.240 nan 0.000 0.508 149 R N 0.092 120.513 120.500 -0.131 0.000 3.840 149 R HA -0.169 4.171 4.340 -0.000 0.000 0.464 149 R C 0.172 176.416 176.300 -0.093 0.000 0.986 149 R CA 0.879 56.923 56.100 -0.093 0.000 1.305 149 R CB -1.803 28.452 30.300 -0.075 0.000 1.950 149 R HN 0.774 nan 8.270 nan 0.000 0.526 150 Q N 0.341 120.080 119.800 -0.102 0.000 2.262 150 Q HA 0.118 4.458 4.340 -0.000 0.000 0.298 150 Q C 1.089 177.022 176.000 -0.112 0.000 1.083 150 Q CA 1.547 57.290 55.803 -0.101 0.000 0.962 150 Q CB 0.226 28.904 28.738 -0.100 0.000 1.104 150 Q HN 0.425 nan 8.270 nan 0.000 0.376 151 G N 2.597 111.328 108.800 -0.115 0.000 2.189 151 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.267 151 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.267 151 G C 0.610 175.436 174.900 -0.124 0.000 0.975 151 G CA 0.353 45.373 45.100 -0.133 0.000 0.644 151 G HN 0.568 nan 8.290 nan 0.000 0.537 152 V N 0.836 120.695 119.914 -0.092 0.000 2.237 152 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 152 V C 2.628 178.725 176.094 0.004 0.000 1.046 152 V CA 2.689 64.979 62.300 -0.015 0.000 1.007 152 V CB -0.454 31.366 31.823 -0.004 0.000 0.638 152 V HN 0.420 nan 8.190 nan 0.000 0.445 153 D N -0.293 120.004 120.400 -0.171 0.000 2.123 153 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 153 D C 1.978 177.954 176.300 -0.540 0.000 0.992 153 D CA 1.591 55.301 54.000 -0.482 0.000 0.833 153 D CB -0.429 39.973 40.800 -0.664 0.000 0.954 153 D HN 0.413 nan 8.370 nan 0.000 0.455 154 D N 0.423 120.636 120.400 -0.312 0.000 2.116 154 D HA -0.132 4.508 4.640 -0.000 0.000 0.193 154 D C 1.959 178.199 176.300 -0.100 0.000 0.998 154 D CA 1.573 55.468 54.000 -0.176 0.000 0.836 154 D CB -0.189 40.535 40.800 -0.128 0.000 0.951 154 D HN 0.112 nan 8.370 nan 0.000 0.449 155 A N -0.651 122.093 122.820 -0.127 0.000 1.902 155 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 155 A C 2.264 179.739 177.584 -0.181 0.000 1.181 155 A CA 1.203 53.127 52.037 -0.187 0.000 0.623 155 A CB -1.045 17.779 19.000 -0.293 0.000 0.818 155 A HN 0.285 nan 8.150 nan 0.000 0.443 156 F N -1.839 118.067 119.950 -0.073 0.000 2.128 156 F HA -0.073 4.454 4.527 -0.000 0.000 0.295 156 F C 2.289 178.165 175.800 0.128 0.000 1.100 156 F CA 1.213 59.217 58.000 0.007 0.000 1.260 156 F CB -0.544 38.462 39.000 0.010 0.000 1.009 156 F HN 0.231 nan 8.300 nan 0.000 0.476 157 Y N 0.219 120.587 120.300 0.114 0.000 2.242 157 Y HA -0.158 4.392 4.550 -0.000 0.000 0.291 157 Y C 2.673 178.559 175.900 -0.023 0.000 1.137 157 Y CA 1.087 59.203 58.100 0.027 0.000 1.181 157 Y CB -1.856 36.617 38.460 0.021 0.000 0.989 157 Y HN 0.012 nan 8.280 nan 0.000 0.527 158 T N 0.684 115.322 114.554 0.140 0.000 2.746 158 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 158 T C 2.083 176.783 174.700 -0.001 0.000 1.039 158 T CA 1.210 63.337 62.100 0.045 0.000 1.142 158 T CB -0.630 68.243 68.868 0.008 0.000 0.866 158 T HN 0.167 nan 8.240 nan 0.000 0.444 159 L N 1.280 122.490 121.223 -0.022 0.000 2.083 159 L HA -0.011 4.329 4.340 -0.000 0.000 0.209 159 L C 2.390 179.191 176.870 -0.115 0.000 1.083 159 L CA 1.396 56.197 54.840 -0.065 0.000 0.752 159 L CB -0.691 41.317 42.059 -0.084 0.000 0.899 159 L HN 0.062 nan 8.230 nan 0.000 0.433 160 V N -0.098 119.736 119.914 -0.134 0.000 2.343 160 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 160 V C 2.719 178.642 176.094 -0.285 0.000 1.051 160 V CA 2.004 64.094 62.300 -0.349 0.000 1.036 160 V CB -0.621 30.982 31.823 -0.365 0.000 0.654 160 V HN 0.464 nan 8.190 nan 0.000 0.451 161 R N -0.420 120.004 120.500 -0.127 0.000 2.120 161 R HA -0.130 4.210 4.340 -0.000 0.000 0.234 161 R C 2.287 178.575 176.300 -0.020 0.000 1.123 161 R CA 1.147 57.212 56.100 -0.058 0.000 0.975 161 R CB -0.243 30.053 30.300 -0.006 0.000 0.866 161 R HN 0.514 nan 8.270 nan 0.000 0.446 162 E N 0.768 120.950 120.200 -0.030 0.000 2.072 162 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 162 E C 2.060 178.641 176.600 -0.031 0.000 0.985 162 E CA 0.968 57.367 56.400 -0.000 0.000 0.801 162 E CB -0.077 29.587 29.700 -0.061 0.000 0.750 162 E HN 0.378 nan 8.360 nan 0.000 0.452 163 I N 0.608 121.112 120.570 -0.109 0.000 2.252 163 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 163 I C 2.489 178.634 176.117 0.047 0.000 1.102 163 I CA 0.984 62.241 61.300 -0.071 0.000 1.385 163 I CB -0.174 37.755 38.000 -0.118 0.000 1.064 163 I HN -0.027 nan 8.210 nan 0.000 0.414 164 R N 0.615 121.116 120.500 0.002 0.000 2.148 164 R HA -0.102 4.238 4.340 -0.000 0.000 0.227 164 R C 2.206 178.563 176.300 0.096 0.000 1.103 164 R CA 0.910 57.051 56.100 0.068 0.000 0.983 164 R CB -0.088 30.228 30.300 0.026 0.000 0.874 164 R HN 0.357 nan 8.270 nan 0.000 0.451 165 K N -0.646 119.826 120.400 0.120 0.000 2.076 165 K HA -0.087 4.233 4.320 -0.000 0.000 0.204 165 K C 1.753 178.435 176.600 0.135 0.000 1.051 165 K CA 1.108 57.471 56.287 0.126 0.000 0.949 165 K CB -0.028 32.561 32.500 0.148 0.000 0.726 165 K HN 0.217 nan 8.250 nan 0.000 0.443 166 H N 1.055 120.145 119.070 0.033 0.000 2.457 166 H HA -0.056 4.500 4.556 -0.000 0.000 0.294 166 H C 0.722 176.076 175.328 0.043 0.000 1.064 166 H CA 1.068 57.140 56.048 0.039 0.000 1.330 166 H CB 0.009 29.797 29.762 0.045 0.000 1.395 166 H HN 0.181 nan 8.280 nan 0.000 0.541 167 K N 0.000 120.500 120.400 0.167 0.000 2.780 167 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 167 K CA 0.000 56.356 56.287 0.116 0.000 0.838 167 K CB 0.000 32.576 32.500 0.127 0.000 1.064 167 K HN 0.000 nan 8.250 nan 0.000 0.543