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 3h2q_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPXXXX XXXXXXXXRR VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEEXXXXXNA GSRLAcGVIG DATA SEQUENCE IAQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.064 0.000 1.274 1 A CA 0.000 52.070 52.037 0.055 0.000 0.836 1 A CB 0.000 19.038 19.000 0.063 0.000 0.831 2 T N 2.772 117.365 114.554 0.066 0.000 2.907 2 T HA 0.486 4.997 4.350 0.268 0.000 0.298 2 T C 0.006 174.764 174.700 0.097 0.000 1.017 2 T CA 0.152 62.291 62.100 0.065 0.000 1.118 2 T CB 0.517 69.412 68.868 0.045 0.000 0.948 2 T HN 0.556 nan 8.240 nan 0.000 0.531 3 K N 0.944 121.398 120.400 0.089 0.000 2.422 3 K HA 0.758 5.238 4.320 0.268 0.000 0.251 3 K C -0.909 175.741 176.600 0.085 0.000 0.933 3 K CA -0.846 55.513 56.287 0.120 0.000 0.798 3 K CB 2.434 35.005 32.500 0.118 0.000 1.238 3 K HN 0.665 nan 8.250 nan 0.000 0.428 4 A N 1.339 124.232 122.820 0.122 0.000 2.527 4 A HA 0.854 5.335 4.320 0.268 0.000 0.293 4 A C -1.633 176.060 177.584 0.181 0.000 1.117 4 A CA -0.746 51.342 52.037 0.084 0.000 0.723 4 A CB 2.059 21.017 19.000 -0.070 0.000 1.313 4 A HN 0.413 nan 8.150 nan 0.000 0.411 5 V N -0.804 119.189 119.914 0.131 0.000 3.087 5 V HA 0.692 4.972 4.120 0.268 0.000 0.306 5 V C -1.517 174.649 176.094 0.119 0.000 1.187 5 V CA -0.281 62.086 62.300 0.112 0.000 0.999 5 V CB 1.826 33.651 31.823 0.003 0.000 1.049 5 V HN 1.747 nan 8.190 nan 0.000 0.431 6 C N 5.239 124.608 119.300 0.114 0.000 2.551 6 C HA 0.781 5.401 4.460 0.268 0.000 0.332 6 C C -0.968 174.040 174.990 0.029 0.000 1.139 6 C CA -0.308 58.765 59.018 0.093 0.000 1.328 6 C CB 0.806 28.666 27.740 0.199 0.000 1.903 6 C HN 0.829 nan 8.230 nan 0.000 0.459 7 V N 7.479 127.398 119.914 0.009 0.000 2.350 7 V HA 0.392 4.673 4.120 0.268 0.000 0.276 7 V C 0.032 176.123 176.094 -0.005 0.000 1.028 7 V CA -0.231 62.065 62.300 -0.007 0.000 0.860 7 V CB 1.225 33.040 31.823 -0.014 0.000 0.990 7 V HN 0.750 nan 8.190 nan 0.000 0.453 8 L N 5.612 126.832 121.223 -0.005 0.000 2.276 8 L HA 0.616 5.116 4.340 0.268 0.000 0.286 8 L C 0.044 176.900 176.870 -0.023 0.000 1.061 8 L CA 0.074 54.909 54.840 -0.009 0.000 0.807 8 L CB 0.886 42.949 42.059 0.006 0.000 1.177 8 L HN 0.601 nan 8.230 nan 0.000 0.429 9 K N 1.520 121.902 120.400 -0.029 0.000 2.536 9 K HA 0.826 5.306 4.320 0.268 0.000 0.269 9 K C -0.814 175.762 176.600 -0.039 0.000 0.965 9 K CA -0.520 55.748 56.287 -0.032 0.000 0.860 9 K CB 2.630 35.114 32.500 -0.027 0.000 1.423 9 K HN 0.672 nan 8.250 nan 0.000 0.438 10 G N 0.383 109.160 108.800 -0.039 0.000 2.664 10 G HA2 0.145 4.266 3.960 0.268 0.000 0.303 10 G HA3 0.145 4.266 3.960 0.268 0.000 0.303 10 G C -0.739 174.141 174.900 -0.033 0.000 1.243 10 G CA -0.395 44.680 45.100 -0.041 0.000 0.826 10 G HN 0.570 nan 8.290 nan 0.000 0.498 11 D N -0.138 120.243 120.400 -0.031 0.000 2.312 11 D HA 0.153 4.954 4.640 0.268 0.000 0.211 11 D C 1.446 177.734 176.300 -0.020 0.000 0.964 11 D CA 1.289 55.276 54.000 -0.022 0.000 0.877 11 D CB 0.424 41.213 40.800 -0.019 0.000 0.924 11 D HN 0.459 nan 8.370 nan 0.000 0.515 12 G N 0.526 109.312 108.800 -0.024 0.000 3.175 12 G HA2 0.334 4.454 3.960 0.268 0.000 0.153 12 G HA3 0.334 4.454 3.960 0.268 0.000 0.153 12 G C -1.797 173.087 174.900 -0.026 0.000 1.216 12 G CA -0.493 44.594 45.100 -0.022 0.000 0.943 12 G HN -0.088 nan 8.290 nan 0.000 0.611 13 P HA 0.209 nan 4.420 nan 0.000 0.251 13 P C 0.149 177.424 177.300 -0.042 0.000 1.223 13 P CA -0.094 62.988 63.100 -0.031 0.000 0.796 13 P CB 0.320 32.003 31.700 -0.028 0.000 1.068 14 V N 3.134 123.017 119.914 -0.052 0.000 2.479 14 V HA 0.103 4.383 4.120 0.268 0.000 0.281 14 V C 0.558 176.618 176.094 -0.056 0.000 1.031 14 V CA 0.344 62.603 62.300 -0.069 0.000 1.038 14 V CB -0.131 31.637 31.823 -0.091 0.000 0.981 14 V HN 0.268 nan 8.190 nan 0.000 0.478 15 Q N 4.031 123.798 119.800 -0.055 0.000 2.418 15 Q HA 0.865 5.365 4.340 0.268 0.000 0.282 15 Q C -0.448 175.524 176.000 -0.046 0.000 1.044 15 Q CA -0.935 54.842 55.803 -0.043 0.000 0.813 15 Q CB 3.000 31.717 28.738 -0.036 0.000 1.428 15 Q HN 0.762 nan 8.270 nan 0.000 0.402 16 G N 0.642 109.419 108.800 -0.037 0.000 2.451 16 G HA2 0.549 4.670 3.960 0.268 0.000 0.292 16 G HA3 0.549 4.670 3.960 0.268 0.000 0.292 16 G C -1.835 173.042 174.900 -0.039 0.000 1.427 16 G CA -0.812 44.263 45.100 -0.042 0.000 0.792 16 G HN 0.530 nan 8.290 nan 0.000 0.498 17 I N 0.731 121.266 120.570 -0.058 0.000 2.499 17 I HA 0.462 4.792 4.170 0.268 0.000 0.288 17 I C -0.958 175.075 176.117 -0.141 0.000 1.048 17 I CA -0.823 60.429 61.300 -0.080 0.000 1.062 17 I CB 2.102 40.054 38.000 -0.081 0.000 1.238 17 I HN 0.168 nan 8.210 nan 0.000 0.426 18 I N 5.670 126.140 120.570 -0.166 0.000 2.466 18 I HA 0.390 4.721 4.170 0.268 0.000 0.289 18 I C -0.497 175.309 176.117 -0.518 0.000 1.026 18 I CA -0.655 60.452 61.300 -0.320 0.000 1.078 18 I CB 1.730 39.619 38.000 -0.185 0.000 1.249 18 I HN 0.539 nan 8.210 nan 0.000 0.429 19 N N 5.794 123.949 118.700 -0.908 0.000 2.466 19 N HA 0.622 5.523 4.740 0.268 0.000 0.294 19 N C -1.229 173.617 175.510 -1.106 0.000 1.129 19 N CA -0.259 52.163 53.050 -1.046 0.000 0.931 19 N CB 2.244 39.644 38.487 -1.812 0.000 1.193 19 N HN 0.246 nan 8.380 nan 0.000 0.500 20 F N -0.001 119.728 119.950 -0.369 0.000 2.565 20 F HA 0.383 5.066 4.527 0.259 0.000 0.313 20 F C 0.331 176.209 175.800 0.129 0.000 1.091 20 F CA -0.757 57.218 58.000 -0.042 0.000 0.915 20 F CB 2.312 41.304 39.000 -0.014 0.000 1.208 20 F HN 0.302 nan 8.300 nan 0.000 0.453 21 E N 2.108 122.598 120.200 0.482 0.000 2.308 21 E HA 0.312 4.822 4.350 0.268 0.000 0.275 21 E C -1.789 174.965 176.600 0.256 0.000 0.890 21 E CA -0.716 55.907 56.400 0.372 0.000 0.754 21 E CB 2.162 32.125 29.700 0.438 0.000 1.207 21 E HN 0.708 nan 8.360 nan 0.000 0.426 22 Q N 4.152 124.059 119.800 0.178 0.000 2.337 22 Q HA 0.251 4.752 4.340 0.268 0.000 0.260 22 Q C -0.232 175.824 176.000 0.092 0.000 0.982 22 Q CA -0.334 55.546 55.803 0.128 0.000 0.734 22 Q CB 1.148 29.954 28.738 0.114 0.000 1.272 22 Q HN 0.548 nan 8.270 nan 0.000 0.461 23 K N 1.528 121.973 120.400 0.076 0.000 2.057 23 K HA -0.087 4.393 4.320 0.268 0.000 0.207 23 K C -0.289 176.337 176.600 0.044 0.000 1.049 23 K CA 1.247 57.567 56.287 0.055 0.000 0.931 23 K CB 0.301 32.825 32.500 0.041 0.000 0.714 23 K HN 0.458 nan 8.250 nan 0.000 0.440 24 E N -1.454 118.772 120.200 0.043 0.000 2.343 24 E HA 0.089 4.599 4.350 0.268 0.000 0.270 24 E C 0.248 176.869 176.600 0.035 0.000 0.895 24 E CA -0.305 56.115 56.400 0.034 0.000 0.767 24 E CB 1.870 31.586 29.700 0.026 0.000 1.248 24 E HN -0.012 nan 8.360 nan 0.000 0.440 25 S N 1.394 117.110 115.700 0.027 0.000 2.419 25 S HA -0.196 4.434 4.470 0.268 0.000 0.235 25 S C 1.065 175.677 174.600 0.020 0.000 1.019 25 S CA 1.479 59.693 58.200 0.023 0.000 0.982 25 S CB -0.316 62.892 63.200 0.014 0.000 0.789 25 S HN 0.626 nan 8.310 nan 0.000 0.490 26 N N 1.430 120.141 118.700 0.018 0.000 2.238 26 N HA 0.255 5.155 4.740 0.268 0.000 0.222 26 N C 0.377 175.902 175.510 0.025 0.000 1.133 26 N CA 0.177 53.235 53.050 0.014 0.000 0.854 26 N CB -0.072 38.417 38.487 0.003 0.000 1.041 26 N HN 0.412 nan 8.380 nan 0.000 0.510 27 G N 0.738 109.560 108.800 0.036 0.000 2.488 27 G HA2 0.565 4.686 3.960 0.268 0.000 0.318 27 G HA3 0.565 4.686 3.960 0.268 0.000 0.318 27 G C -2.831 172.106 174.900 0.061 0.000 1.188 27 G CA -1.311 43.815 45.100 0.044 0.000 0.944 27 G HN 0.061 nan 8.290 nan 0.000 0.495 28 P HA 0.291 nan 4.420 nan 0.000 0.272 28 P C -0.544 176.823 177.300 0.112 0.000 1.240 28 P CA -0.458 62.694 63.100 0.087 0.000 0.791 28 P CB 1.014 32.760 31.700 0.076 0.000 0.978 29 V N 2.140 122.141 119.914 0.145 0.000 2.370 29 V HA 0.231 4.511 4.120 0.268 0.000 0.283 29 V C 0.441 176.667 176.094 0.220 0.000 1.023 29 V CA -0.556 61.863 62.300 0.198 0.000 0.857 29 V CB 0.857 32.822 31.823 0.237 0.000 0.985 29 V HN 0.411 nan 8.190 nan 0.000 0.443 30 K N 3.508 124.054 120.400 0.243 0.000 2.249 30 K HA 0.620 5.100 4.320 0.268 0.000 0.280 30 K C -0.956 175.872 176.600 0.380 0.000 1.033 30 K CA -0.406 56.041 56.287 0.266 0.000 0.946 30 K CB 1.694 34.309 32.500 0.191 0.000 1.005 30 K HN 0.445 nan 8.250 nan 0.000 0.469 31 V N 3.762 123.854 119.914 0.297 0.000 2.483 31 V HA 0.513 4.793 4.120 0.268 0.000 0.297 31 V C -1.121 175.105 176.094 0.220 0.000 1.027 31 V CA -0.817 61.529 62.300 0.077 0.000 0.855 31 V CB 0.623 32.459 31.823 0.021 0.000 0.995 31 V HN 0.961 nan 8.190 nan 0.000 0.424 32 W N 3.622 124.808 121.300 -0.190 0.000 3.213 32 W HA 0.918 5.734 4.660 0.259 0.000 0.318 32 W C -0.192 176.256 176.519 -0.119 0.000 1.248 32 W CA -0.016 57.261 57.345 -0.114 0.000 1.187 32 W CB 1.220 30.639 29.460 -0.069 0.000 1.403 32 W HN 1.009 nan 8.180 nan 0.000 0.556 33 G N 1.016 109.805 108.800 -0.018 0.000 2.404 33 G HA2 0.551 4.671 3.960 0.268 0.000 0.253 33 G HA3 0.551 4.671 3.960 0.268 0.000 0.253 33 G C -1.082 173.791 174.900 -0.046 0.000 1.253 33 G CA -0.199 44.839 45.100 -0.103 0.000 0.917 33 G HN 1.696 nan 8.290 nan 0.000 0.480 34 S N -1.183 114.475 115.700 -0.071 0.000 2.556 34 S HA 0.807 5.438 4.470 0.268 0.000 0.271 34 S C -1.161 173.390 174.600 -0.081 0.000 1.135 34 S CA -0.771 57.387 58.200 -0.069 0.000 0.858 34 S CB 1.886 65.062 63.200 -0.039 0.000 1.114 34 S HN 0.998 nan 8.310 nan 0.000 0.468 35 I N 1.931 122.442 120.570 -0.098 0.000 2.545 35 I HA 0.541 4.871 4.170 0.268 0.000 0.292 35 I C -0.300 175.761 176.117 -0.092 0.000 1.040 35 I CA -0.781 60.460 61.300 -0.098 0.000 1.068 35 I CB 2.306 40.227 38.000 -0.132 0.000 1.251 35 I HN 0.878 nan 8.210 nan 0.000 0.424 36 K N 2.809 123.162 120.400 -0.079 0.000 2.352 36 K HA 0.831 5.312 4.320 0.268 0.000 0.240 36 K C 0.451 177.005 176.600 -0.077 0.000 1.017 36 K CA -0.501 55.744 56.287 -0.069 0.000 0.851 36 K CB 2.006 34.477 32.500 -0.048 0.000 1.261 36 K HN 0.759 nan 8.250 nan 0.000 0.451 37 G N 0.254 109.015 108.800 -0.065 0.000 2.132 37 G HA2 -0.196 3.924 3.960 0.268 0.000 0.234 37 G HA3 -0.196 3.924 3.960 0.268 0.000 0.234 37 G C -0.350 174.500 174.900 -0.083 0.000 0.989 37 G CA 0.127 45.190 45.100 -0.062 0.000 0.676 37 G HN 0.355 nan 8.290 nan 0.000 0.522 38 L N 1.307 122.464 121.223 -0.110 0.000 2.360 38 L HA 0.627 5.128 4.340 0.268 0.000 0.271 38 L C 1.423 178.281 176.870 -0.019 0.000 1.057 38 L CA -0.441 54.299 54.840 -0.168 0.000 0.803 38 L CB 1.450 43.303 42.059 -0.344 0.000 1.207 38 L HN 0.334 nan 8.230 nan 0.000 0.445 39 T N -1.597 113.009 114.554 0.087 0.000 2.916 39 T HA 0.074 4.585 4.350 0.268 0.000 0.303 39 T C 0.088 174.917 174.700 0.215 0.000 1.025 39 T CA -0.680 61.509 62.100 0.149 0.000 1.142 39 T CB 0.845 69.809 68.868 0.160 0.000 0.947 39 T HN 0.651 nan 8.240 nan 0.000 0.544 40 E N 1.581 121.843 120.200 0.103 0.000 2.502 40 E HA 0.359 4.869 4.350 0.268 0.000 0.261 40 E C 0.796 177.432 176.600 0.060 0.000 0.974 40 E CA 0.902 57.347 56.400 0.076 0.000 0.936 40 E CB -0.457 29.263 29.700 0.034 0.000 0.926 40 E HN 1.173 nan 8.360 nan 0.000 0.459 41 G N 2.392 111.217 108.800 0.042 0.000 2.362 41 G HA2 -0.147 3.974 3.960 0.268 0.000 0.517 41 G HA3 -0.147 3.974 3.960 0.268 0.000 0.517 41 G C -0.969 173.881 174.900 -0.084 0.000 1.256 41 G CA -0.515 44.564 45.100 -0.036 0.000 1.027 41 G HN 0.563 nan 8.290 nan 0.000 0.491 42 L N 1.323 122.439 121.223 -0.179 0.000 2.371 42 L HA 0.570 5.070 4.340 0.268 0.000 0.272 42 L C 0.204 176.836 176.870 -0.396 0.000 1.124 42 L CA -0.637 54.108 54.840 -0.159 0.000 0.816 42 L CB 1.049 43.054 42.059 -0.088 0.000 1.129 42 L HN 0.556 nan 8.230 nan 0.000 0.448 43 H N 1.617 120.686 119.070 -0.002 0.000 2.782 43 H HA 0.228 4.931 4.556 0.245 0.000 0.347 43 H C -0.022 175.330 175.328 0.040 0.000 1.038 43 H CA -0.701 55.359 56.048 0.021 0.000 1.255 43 H CB 1.986 31.751 29.762 0.005 0.000 1.623 43 H HN 0.763 nan 8.280 nan 0.000 0.525 44 G N 1.655 110.536 108.800 0.136 0.000 2.414 44 G HA2 0.154 4.275 3.960 0.268 0.000 0.236 44 G HA3 0.154 4.275 3.960 0.268 0.000 0.236 44 G C -0.938 174.008 174.900 0.077 0.000 1.293 44 G CA 0.144 45.250 45.100 0.010 0.000 0.869 44 G HN 0.371 nan 8.290 nan 0.000 0.556 45 F N 2.453 122.264 119.950 -0.231 0.000 2.659 45 F HA 0.460 5.036 4.527 0.082 0.000 0.342 45 F C -0.256 175.556 175.800 0.019 0.000 1.168 45 F CA -1.076 56.882 58.000 -0.070 0.000 1.003 45 F CB 1.015 40.033 39.000 0.030 0.000 1.267 45 F HN 0.603 nan 8.300 nan 0.000 0.463 46 H N 3.123 122.175 119.070 -0.029 0.000 2.768 46 H HA 0.636 5.357 4.556 0.275 0.000 0.371 46 H C -1.117 174.112 175.328 -0.164 0.000 1.151 46 H CA -1.505 54.447 56.048 -0.161 0.000 1.165 46 H CB 2.425 32.044 29.762 -0.238 0.000 1.722 46 H HN 0.201 nan 8.280 nan 0.000 0.543 47 V N 3.203 123.086 119.914 -0.051 0.000 2.461 47 V HA 0.089 4.369 4.120 0.268 0.000 0.275 47 V C 0.263 176.337 176.094 -0.032 0.000 1.047 47 V CA -0.307 61.976 62.300 -0.029 0.000 0.955 47 V CB 0.418 32.219 31.823 -0.035 0.000 0.988 47 V HN 0.726 nan 8.190 nan 0.000 0.471 48 H N 2.494 121.504 119.070 -0.100 0.000 2.544 48 H HA 0.253 4.961 4.556 0.254 0.000 0.342 48 H C 0.792 176.023 175.328 -0.161 0.000 1.185 48 H CA -0.473 55.534 56.048 -0.069 0.000 1.264 48 H CB 2.376 32.122 29.762 -0.026 0.000 1.607 48 H HN 0.764 nan 8.280 nan 0.000 0.550 49 E N 1.684 121.801 120.200 -0.140 0.000 2.077 49 E HA -0.094 4.417 4.350 0.268 0.000 0.193 49 E C -0.482 175.738 176.600 -0.634 0.000 0.989 49 E CA 1.039 57.139 56.400 -0.500 0.000 0.800 49 E CB 0.282 29.483 29.700 -0.833 0.000 0.746 49 E HN 0.237 nan 8.360 nan 0.000 0.452 50 F N -0.546 119.401 119.950 -0.005 0.000 2.436 50 F HA 0.409 5.099 4.527 0.272 0.000 0.340 50 F C 0.926 176.697 175.800 -0.048 0.000 1.113 50 F CA -0.817 57.164 58.000 -0.031 0.000 1.022 50 F CB 1.827 40.827 39.000 -0.001 0.000 1.128 50 F HN -0.128 nan 8.300 nan 0.000 0.466 51 G N 1.521 110.392 108.800 0.117 0.000 3.455 51 G HA2 0.068 4.188 3.960 0.268 0.000 0.250 51 G HA3 0.068 4.188 3.960 0.268 0.000 0.250 51 G C -0.679 174.250 174.900 0.047 0.000 1.071 51 G CA -0.092 45.029 45.100 0.036 0.000 1.812 51 G HN 0.504 nan 8.290 nan 0.000 0.643 52 D N 0.233 120.678 120.400 0.075 0.000 2.453 52 D HA 0.097 4.897 4.640 0.268 0.000 0.238 52 D C 0.090 176.401 176.300 0.018 0.000 1.088 52 D CA -0.567 53.455 54.000 0.037 0.000 0.854 52 D CB 0.553 41.371 40.800 0.031 0.000 1.076 52 D HN 0.248 nan 8.370 nan 0.000 0.533 53 N N 2.571 121.271 118.700 -0.001 0.000 2.273 53 N HA -0.047 4.854 4.740 0.268 0.000 0.231 53 N C 1.001 176.503 175.510 -0.013 0.000 1.134 53 N CA 0.031 53.075 53.050 -0.010 0.000 0.856 53 N CB 0.492 38.970 38.487 -0.015 0.000 1.068 53 N HN 0.380 nan 8.380 nan 0.000 0.510 54 T N -2.739 111.807 114.554 -0.013 0.000 2.962 54 T HA 0.066 4.576 4.350 0.268 0.000 0.270 54 T C 0.885 175.576 174.700 -0.014 0.000 1.088 54 T CA 0.519 62.609 62.100 -0.016 0.000 1.127 54 T CB 0.076 68.930 68.868 -0.022 0.000 0.883 54 T HN 0.170 nan 8.240 nan 0.000 0.493 55 A N 0.535 123.348 122.820 -0.012 0.000 3.159 55 A HA 0.746 5.226 4.320 0.268 0.000 0.330 55 A C 1.119 178.695 177.584 -0.012 0.000 1.032 55 A CA -0.223 51.809 52.037 -0.010 0.000 0.841 55 A CB -0.347 18.650 19.000 -0.006 0.000 1.093 55 A HN 0.912 nan 8.150 nan 0.000 0.478 56 G N 0.292 109.082 108.800 -0.017 0.000 2.652 56 G HA2 -0.399 3.722 3.960 0.268 0.000 0.318 56 G HA3 -0.399 3.722 3.960 0.268 0.000 0.318 56 G C 1.179 176.059 174.900 -0.034 0.000 1.295 56 G CA 0.799 45.883 45.100 -0.026 0.000 0.999 56 G HN 1.144 nan 8.290 nan 0.000 0.548 57 c N 0.327 118.896 118.600 -0.052 0.000 2.626 57 c HA 0.339 5.069 4.570 0.268 0.000 0.266 57 c C 2.925 176.971 174.090 -0.073 0.000 1.317 57 c CA 1.217 57.495 56.329 -0.084 0.000 1.716 57 c CB -1.181 41.249 42.510 -0.133 0.000 1.819 57 c HN 0.762 nan 8.230 nan 0.000 0.578 58 T N 1.475 116.011 114.554 -0.030 0.000 2.896 58 T HA -0.100 4.411 4.350 0.268 0.000 0.263 58 T C 1.978 176.701 174.700 0.038 0.000 1.050 58 T CA 1.844 63.946 62.100 0.003 0.000 1.140 58 T CB -0.219 68.657 68.868 0.013 0.000 0.877 58 T HN 0.721 nan 8.240 nan 0.000 0.457 59 S N 1.744 117.462 115.700 0.030 0.000 2.547 59 S HA 0.156 4.787 4.470 0.268 0.000 0.235 59 S C 2.209 176.880 174.600 0.119 0.000 0.980 59 S CA 0.541 58.771 58.200 0.050 0.000 0.941 59 S CB -0.425 62.782 63.200 0.012 0.000 0.763 59 S HN 0.469 nan 8.310 nan 0.000 0.532 60 A N 1.688 124.572 122.820 0.106 0.000 2.125 60 A HA 0.417 4.897 4.320 0.268 0.000 0.219 60 A C 1.714 179.485 177.584 0.312 0.000 1.156 60 A CA 0.947 53.082 52.037 0.164 0.000 0.671 60 A CB -1.429 17.589 19.000 0.030 0.000 0.794 60 A HN 1.406 nan 8.150 nan 0.000 0.459 61 G N -0.918 108.069 108.800 0.312 0.000 2.562 61 G HA2 -0.196 3.924 3.960 0.268 0.000 0.250 61 G HA3 -0.196 3.924 3.960 0.268 0.000 0.250 61 G C -2.478 172.639 174.900 0.362 0.000 1.269 61 G CA -0.107 45.218 45.100 0.373 0.000 0.919 61 G HN 0.566 nan 8.290 nan 0.000 0.574 62 P HA 0.265 nan 4.420 nan 0.000 0.276 62 P C -0.054 177.202 177.300 -0.074 0.000 1.252 62 P CA -0.247 62.942 63.100 0.149 0.000 0.802 62 P CB 0.392 32.140 31.700 0.079 0.000 1.035 63 H N 0.267 119.067 119.070 -0.451 0.000 3.173 63 H HA -0.089 4.619 4.556 0.254 0.000 0.311 63 H C -0.256 174.903 175.328 -0.283 0.000 0.972 63 H CA -0.142 55.528 56.048 -0.630 0.000 1.384 63 H CB -0.214 29.259 29.762 -0.481 0.000 1.349 63 H HN 0.182 nan 8.280 nan 0.000 0.582 64 F N 5.111 124.947 119.950 -0.189 0.000 2.541 64 F HA 0.130 4.811 4.527 0.257 0.000 0.378 64 F C -0.474 175.264 175.800 -0.103 0.000 1.068 64 F CA -0.348 57.556 58.000 -0.160 0.000 1.199 64 F CB -0.094 38.799 39.000 -0.178 0.000 1.091 64 F HN 0.640 nan 8.300 nan 0.000 0.555 65 N N 6.406 124.774 118.700 -0.553 0.000 2.793 65 N HA 0.361 5.261 4.740 0.268 0.000 0.251 65 N C -2.814 172.381 175.510 -0.524 0.000 1.308 65 N CA -1.062 51.602 53.050 -0.644 0.000 0.781 65 N CB 0.755 39.013 38.487 -0.381 0.000 1.439 65 N HN 0.242 nan 8.380 nan 0.000 0.562 80 R N 0.743 121.104 120.500 -0.231 0.000 2.643 80 R HA 0.125 4.626 4.340 0.268 0.000 0.270 80 R C 1.095 177.284 176.300 -0.185 0.000 1.061 80 R CA -0.119 55.807 56.100 -0.290 0.000 1.107 80 R CB 0.826 30.798 30.300 -0.546 0.000 0.999 80 R HN 0.453 nan 8.270 nan 0.000 0.460 81 V N 2.288 122.027 119.914 -0.291 0.000 2.278 81 V HA -0.256 4.024 4.120 0.268 0.000 0.251 81 V C 2.047 178.108 176.094 -0.055 0.000 1.062 81 V CA 2.462 64.584 62.300 -0.297 0.000 1.038 81 V CB -0.650 30.745 31.823 -0.713 0.000 0.646 81 V HN 1.111 nan 8.190 nan 0.000 0.447 82 G N -0.780 108.048 108.800 0.047 0.000 2.848 82 G HA2 -0.115 4.005 3.960 0.268 0.000 0.208 82 G HA3 -0.115 4.005 3.960 0.268 0.000 0.208 82 G C 0.458 175.455 174.900 0.161 0.000 1.152 82 G CA 0.233 45.428 45.100 0.157 0.000 0.789 82 G HN 0.515 nan 8.290 nan 0.000 0.531 83 D N 0.702 121.307 120.400 0.342 0.000 2.352 83 D HA 0.162 4.962 4.640 0.268 0.000 0.245 83 D C 0.765 177.214 176.300 0.248 0.000 1.224 83 D CA -0.282 53.940 54.000 0.370 0.000 0.879 83 D CB 0.539 41.474 40.800 0.224 0.000 1.057 83 D HN 0.060 nan 8.370 nan 0.000 0.491 84 L N 3.821 125.213 121.223 0.282 0.000 3.017 84 L HA 0.335 4.835 4.340 0.268 0.000 0.255 84 L C 1.515 178.579 176.870 0.324 0.000 1.247 84 L CA -0.233 54.759 54.840 0.254 0.000 1.038 84 L CB -0.215 41.950 42.059 0.177 0.000 1.380 84 L HN 0.690 nan 8.230 nan 0.000 0.548 85 G N 0.932 109.907 108.800 0.293 0.000 2.527 85 G HA2 -0.264 3.857 3.960 0.268 0.000 0.268 85 G HA3 -0.264 3.857 3.960 0.268 0.000 0.268 85 G C -0.198 174.847 174.900 0.241 0.000 1.175 85 G CA -0.320 44.921 45.100 0.235 0.000 0.962 85 G HN 0.347 nan 8.290 nan 0.000 0.560 86 N N -0.386 118.416 118.700 0.169 0.000 2.380 86 N HA 0.647 5.547 4.740 0.268 0.000 0.290 86 N C -0.079 175.453 175.510 0.037 0.000 1.236 86 N CA 0.225 53.347 53.050 0.119 0.000 0.780 86 N CB 2.287 40.812 38.487 0.065 0.000 1.438 86 N HN 1.263 nan 8.380 nan 0.000 0.491 87 V N -1.837 118.048 119.914 -0.049 0.000 2.881 87 V HA 0.736 5.016 4.120 0.268 0.000 0.316 87 V C -0.100 175.978 176.094 -0.027 0.000 1.070 87 V CA -0.449 61.756 62.300 -0.158 0.000 0.976 87 V CB 1.574 33.134 31.823 -0.438 0.000 1.038 87 V HN 0.592 nan 8.190 nan 0.000 0.446 88 T N 2.978 117.511 114.554 -0.034 0.000 2.809 88 T HA 0.747 5.258 4.350 0.268 0.000 0.296 88 T C 0.076 174.787 174.700 0.017 0.000 1.015 88 T CA 0.118 62.225 62.100 0.013 0.000 0.954 88 T CB 1.003 69.868 68.868 -0.004 0.000 0.950 88 T HN 1.313 nan 8.240 nan 0.000 0.450 89 A N 3.567 126.434 122.820 0.077 0.000 2.354 89 A HA 0.596 5.077 4.320 0.268 0.000 0.269 89 A C 0.474 178.075 177.584 0.029 0.000 1.109 89 A CA -0.783 51.279 52.037 0.042 0.000 0.800 89 A CB 0.204 19.243 19.000 0.066 0.000 1.045 89 A HN 0.859 nan 8.150 nan 0.000 0.489 90 D N 1.233 121.638 120.400 0.008 0.000 2.469 90 D HA 0.165 4.965 4.640 0.268 0.000 0.278 90 D C 0.602 176.907 176.300 0.008 0.000 1.231 90 D CA -0.288 53.716 54.000 0.005 0.000 1.075 90 D CB 0.299 41.097 40.800 -0.002 0.000 1.121 90 D HN 0.412 nan 8.370 nan 0.000 0.571 91 K N -1.121 119.282 120.400 0.005 0.000 2.442 91 K HA -0.040 4.440 4.320 0.268 0.000 0.198 91 K C 0.246 176.848 176.600 0.003 0.000 1.042 91 K CA 0.753 57.043 56.287 0.005 0.000 0.958 91 K CB -0.013 32.489 32.500 0.003 0.000 0.766 91 K HN 0.355 nan 8.250 nan 0.000 0.474 92 D N -0.185 120.214 120.400 -0.001 0.000 2.349 92 D HA 0.051 4.852 4.640 0.268 0.000 0.214 92 D C 0.895 177.190 176.300 -0.009 0.000 1.063 92 D CA 0.386 54.383 54.000 -0.005 0.000 0.847 92 D CB 0.804 41.599 40.800 -0.008 0.000 0.933 92 D HN 0.324 nan 8.370 nan 0.000 0.513 93 G N 0.598 109.395 108.800 -0.005 0.000 2.147 93 G HA2 -0.257 3.864 3.960 0.268 0.000 0.244 93 G HA3 -0.257 3.864 3.960 0.268 0.000 0.244 93 G C 0.184 175.063 174.900 -0.034 0.000 1.005 93 G CA 0.151 45.243 45.100 -0.013 0.000 0.713 93 G HN 0.273 nan 8.290 nan 0.000 0.515 94 V N 0.447 120.344 119.914 -0.029 0.000 2.417 94 V HA 0.794 5.075 4.120 0.268 0.000 0.291 94 V C 0.518 176.585 176.094 -0.044 0.000 1.024 94 V CA -0.249 62.026 62.300 -0.042 0.000 0.861 94 V CB 1.724 33.528 31.823 -0.031 0.000 0.985 94 V HN 1.139 nan 8.190 nan 0.000 0.436 95 A N 3.690 126.468 122.820 -0.071 0.000 2.258 95 A HA 0.607 5.087 4.320 0.268 0.000 0.316 95 A C -0.430 177.100 177.584 -0.089 0.000 1.279 95 A CA -0.607 51.381 52.037 -0.082 0.000 0.876 95 A CB 0.215 19.142 19.000 -0.123 0.000 1.170 95 A HN 0.757 nan 8.150 nan 0.000 0.520 96 D N 2.230 122.593 120.400 -0.061 0.000 2.280 96 D HA 0.366 5.166 4.640 0.268 0.000 0.243 96 D C -0.387 175.881 176.300 -0.054 0.000 1.129 96 D CA 0.244 54.218 54.000 -0.043 0.000 0.848 96 D CB 1.815 42.607 40.800 -0.014 0.000 1.107 96 D HN 0.188 nan 8.370 nan 0.000 0.471 97 V N 1.806 121.687 119.914 -0.056 0.000 2.435 97 V HA 0.452 4.733 4.120 0.268 0.000 0.290 97 V C 0.256 176.377 176.094 0.046 0.000 1.030 97 V CA -0.384 61.876 62.300 -0.067 0.000 0.881 97 V CB 1.698 33.422 31.823 -0.165 0.000 0.983 97 V HN 0.515 nan 8.190 nan 0.000 0.445 98 S N 5.819 121.550 115.700 0.053 0.000 2.609 98 S HA 0.696 5.327 4.470 0.268 0.000 0.250 98 S C -1.175 173.478 174.600 0.088 0.000 1.112 98 S CA -0.361 57.898 58.200 0.099 0.000 1.102 98 S CB 0.275 63.510 63.200 0.059 0.000 1.124 98 S HN 0.558 nan 8.310 nan 0.000 0.460 99 I N 2.900 123.546 120.570 0.127 0.000 2.730 99 I HA 0.517 4.848 4.170 0.268 0.000 0.298 99 I C -0.444 175.754 176.117 0.134 0.000 1.089 99 I CA -0.632 60.745 61.300 0.129 0.000 1.041 99 I CB 2.381 40.486 38.000 0.176 0.000 1.235 99 I HN 0.548 nan 8.210 nan 0.000 0.423 100 E N 3.563 123.831 120.200 0.113 0.000 2.199 100 E HA 0.415 4.925 4.350 0.268 0.000 0.265 100 E C -1.826 174.844 176.600 0.118 0.000 0.882 100 E CA -0.551 55.917 56.400 0.113 0.000 0.759 100 E CB 1.993 31.739 29.700 0.078 0.000 1.148 100 E HN 0.554 nan 8.360 nan 0.000 0.412 101 D N 1.486 121.967 120.400 0.135 0.000 2.787 101 D HA 0.199 5.000 4.640 0.268 0.000 0.246 101 D C -0.362 176.011 176.300 0.121 0.000 1.150 101 D CA -0.478 53.600 54.000 0.130 0.000 0.864 101 D CB 1.428 42.321 40.800 0.155 0.000 1.481 101 D HN 0.284 nan 8.370 nan 0.000 0.509 102 S N 1.363 117.125 115.700 0.102 0.000 2.568 102 S HA 0.150 4.780 4.470 0.268 0.000 0.232 102 S C 0.920 175.586 174.600 0.109 0.000 0.975 102 S CA -0.359 57.897 58.200 0.094 0.000 0.949 102 S CB 0.475 63.717 63.200 0.070 0.000 0.829 102 S HN 0.312 nan 8.310 nan 0.000 0.479 103 V N 1.720 121.712 119.914 0.129 0.000 2.908 103 V HA 0.300 4.580 4.120 0.268 0.000 0.240 103 V C 1.154 177.389 176.094 0.236 0.000 1.117 103 V CA 0.096 62.500 62.300 0.174 0.000 1.133 103 V CB -0.346 31.539 31.823 0.102 0.000 0.857 103 V HN 0.660 nan 8.190 nan 0.000 0.478 104 I N -0.864 119.808 120.570 0.170 0.000 3.060 104 I HA 0.501 4.831 4.170 0.268 0.000 0.285 104 I C 0.187 176.413 176.117 0.182 0.000 1.190 104 I CA 0.537 61.946 61.300 0.182 0.000 1.363 104 I CB 0.728 38.819 38.000 0.152 0.000 1.396 104 I HN 0.117 nan 8.210 nan 0.000 0.607 105 S N 2.369 118.167 115.700 0.164 0.000 2.651 105 S HA 0.589 5.219 4.470 0.268 0.000 0.279 105 S C -0.103 174.526 174.600 0.049 0.000 1.148 105 S CA -0.902 57.366 58.200 0.113 0.000 0.837 105 S CB 1.641 64.910 63.200 0.115 0.000 1.138 105 S HN 0.688 nan 8.310 nan 0.000 0.478 106 L N 2.251 123.492 121.223 0.031 0.000 2.769 106 L HA 0.385 4.886 4.340 0.268 0.000 0.240 106 L C 0.148 177.014 176.870 -0.006 0.000 1.163 106 L CA -0.104 54.727 54.840 -0.014 0.000 0.962 106 L CB -0.000 42.060 42.059 0.002 0.000 1.258 106 L HN 0.678 nan 8.230 nan 0.000 0.513 107 S N -2.024 113.684 115.700 0.014 0.000 2.611 107 S HA 0.808 5.439 4.470 0.268 0.000 0.268 107 S C -0.081 174.535 174.600 0.027 0.000 1.156 107 S CA -0.196 58.012 58.200 0.012 0.000 0.817 107 S CB 1.973 65.180 63.200 0.010 0.000 1.122 107 S HN 0.325 nan 8.310 nan 0.000 0.466 108 G N 1.284 110.097 108.800 0.022 0.000 2.593 108 G HA2 -0.176 3.945 3.960 0.268 0.000 0.237 108 G HA3 -0.176 3.945 3.960 0.268 0.000 0.237 108 G C -0.035 174.901 174.900 0.059 0.000 1.312 108 G CA 0.558 45.671 45.100 0.022 0.000 0.896 108 G HN 0.795 nan 8.290 nan 0.000 0.574 109 D N -0.274 120.154 120.400 0.047 0.000 2.178 109 D HA -0.029 4.771 4.640 0.268 0.000 0.201 109 D C 1.760 178.266 176.300 0.343 0.000 0.980 109 D CA 1.559 55.638 54.000 0.131 0.000 0.842 109 D CB -0.201 40.635 40.800 0.061 0.000 0.948 109 D HN 0.633 nan 8.370 nan 0.000 0.472 110 H N -0.988 118.153 119.070 0.118 0.000 2.517 110 H HA 0.173 4.892 4.556 0.271 0.000 0.282 110 H C 0.436 175.890 175.328 0.210 0.000 1.023 110 H CA -0.851 55.321 56.048 0.206 0.000 1.169 110 H CB 0.328 30.154 29.762 0.107 0.000 1.454 110 H HN 0.023 nan 8.280 nan 0.000 0.556 111 C N 2.416 121.843 119.300 0.211 0.000 2.596 111 C HA -0.023 4.598 4.460 0.268 0.000 0.414 111 C C 2.026 176.955 174.990 -0.102 0.000 1.396 111 C CA -0.029 59.016 59.018 0.044 0.000 1.698 111 C CB -1.310 26.430 27.740 0.000 0.000 2.572 111 C HN 0.687 nan 8.230 nan 0.000 0.604 112 I N 4.452 124.915 120.570 -0.177 0.000 4.018 112 I HA 0.363 4.693 4.170 0.268 0.000 0.337 112 I C 0.501 176.411 176.117 -0.345 0.000 1.327 112 I CA -0.198 60.895 61.300 -0.345 0.000 1.100 112 I CB -0.336 37.476 38.000 -0.312 0.000 1.025 112 I HN 0.467 nan 8.210 nan 0.000 0.396 113 I N 3.599 124.011 120.570 -0.263 0.000 2.683 113 I HA 0.129 4.460 4.170 0.268 0.000 0.286 113 I C 1.533 177.539 176.117 -0.185 0.000 1.175 113 I CA 1.431 62.600 61.300 -0.219 0.000 1.429 113 I CB 0.442 38.354 38.000 -0.148 0.000 1.371 113 I HN 0.568 nan 8.210 nan 0.000 0.569 114 G N 5.071 113.776 108.800 -0.159 0.000 2.176 114 G HA2 -0.237 3.883 3.960 0.268 0.000 0.253 114 G HA3 -0.237 3.883 3.960 0.268 0.000 0.253 114 G C 0.488 175.308 174.900 -0.134 0.000 0.979 114 G CA -0.191 44.838 45.100 -0.117 0.000 0.641 114 G HN 0.611 nan 8.290 nan 0.000 0.530 115 R N -0.456 119.917 120.500 -0.212 0.000 2.730 115 R HA 0.695 5.196 4.340 0.268 0.000 0.228 115 R C -0.532 175.671 176.300 -0.161 0.000 1.312 115 R CA -0.215 55.745 56.100 -0.234 0.000 1.093 115 R CB 0.513 30.550 30.300 -0.439 0.000 1.583 115 R HN 0.118 nan 8.270 nan 0.000 0.535 116 T N 1.610 116.091 114.554 -0.122 0.000 2.792 116 T HA 0.280 4.791 4.350 0.268 0.000 0.280 116 T C -0.913 173.753 174.700 -0.057 0.000 0.990 116 T CA -0.613 61.446 62.100 -0.067 0.000 0.960 116 T CB 1.161 70.011 68.868 -0.029 0.000 0.939 116 T HN 0.151 nan 8.240 nan 0.000 0.439 117 L N 5.273 126.461 121.223 -0.057 0.000 2.305 117 L HA 0.662 5.163 4.340 0.268 0.000 0.281 117 L C -0.865 175.963 176.870 -0.070 0.000 1.085 117 L CA -0.005 54.795 54.840 -0.067 0.000 0.813 117 L CB 0.730 42.784 42.059 -0.009 0.000 1.157 117 L HN 0.427 nan 8.230 nan 0.000 0.436 118 V N 5.553 125.414 119.914 -0.089 0.000 2.656 118 V HA 0.500 4.780 4.120 0.268 0.000 0.307 118 V C -0.692 175.367 176.094 -0.058 0.000 1.051 118 V CA -0.803 61.408 62.300 -0.148 0.000 0.893 118 V CB 1.972 33.584 31.823 -0.352 0.000 0.999 118 V HN 0.553 nan 8.190 nan 0.000 0.426 119 V N 4.659 124.541 119.914 -0.053 0.000 2.417 119 V HA 0.566 4.847 4.120 0.268 0.000 0.291 119 V C -0.403 175.639 176.094 -0.087 0.000 1.024 119 V CA -0.224 62.111 62.300 0.058 0.000 0.861 119 V CB 1.312 33.192 31.823 0.094 0.000 0.985 119 V HN 0.905 nan 8.190 nan 0.000 0.436 120 H N 3.677 122.779 119.070 0.052 0.000 2.496 120 H HA 0.286 4.991 4.556 0.247 0.000 0.342 120 H C 0.731 176.153 175.328 0.157 0.000 1.170 120 H CA 0.135 56.221 56.048 0.064 0.000 1.274 120 H CB 2.028 31.811 29.762 0.035 0.000 1.538 120 H HN 0.850 nan 8.280 nan 0.000 0.542 121 E N 1.545 121.906 120.200 0.267 0.000 2.058 121 E HA -0.124 4.386 4.350 0.268 0.000 0.194 121 E C -0.275 176.461 176.600 0.227 0.000 0.997 121 E CA 1.293 57.830 56.400 0.228 0.000 0.801 121 E CB 0.344 30.133 29.700 0.148 0.000 0.746 121 E HN 0.433 nan 8.360 nan 0.000 0.450 122 K N -0.616 119.868 120.400 0.141 0.000 2.313 122 K HA 0.544 5.024 4.320 0.268 0.000 0.235 122 K C -0.712 175.871 176.600 -0.029 0.000 1.035 122 K CA -0.555 55.736 56.287 0.007 0.000 0.868 122 K CB 1.607 34.117 32.500 0.016 0.000 1.232 122 K HN 0.048 nan 8.250 nan 0.000 0.459 123 A N 1.120 123.888 122.820 -0.086 0.000 2.445 123 A HA 0.002 4.483 4.320 0.268 0.000 0.242 123 A C -0.196 177.386 177.584 -0.003 0.000 1.075 123 A CA 0.092 52.097 52.037 -0.053 0.000 0.777 123 A CB 0.037 19.001 19.000 -0.060 0.000 1.013 123 A HN 0.669 nan 8.150 nan 0.000 0.493 124 D N 1.260 121.678 120.400 0.028 0.000 2.295 124 D HA 0.131 4.932 4.640 0.268 0.000 0.248 124 D C 0.135 176.469 176.300 0.055 0.000 1.154 124 D CA -0.226 53.814 54.000 0.066 0.000 0.857 124 D CB 1.053 41.956 40.800 0.171 0.000 1.117 124 D HN 0.549 nan 8.370 nan 0.000 0.468 125 D N 4.042 124.464 120.400 0.037 0.000 2.363 125 D HA -0.094 4.706 4.640 0.268 0.000 0.226 125 D C 1.281 177.598 176.300 0.030 0.000 1.020 125 D CA -0.027 53.987 54.000 0.025 0.000 0.892 125 D CB -0.411 40.396 40.800 0.012 0.000 0.900 125 D HN 0.569 nan 8.370 nan 0.000 0.531 126 L N -1.267 119.983 121.223 0.045 0.000 4.040 126 L HA -0.233 4.268 4.340 0.268 0.000 0.410 126 L C 1.331 178.209 176.870 0.013 0.000 1.187 126 L CA 0.170 55.035 54.840 0.041 0.000 0.956 126 L CB -2.109 39.978 42.059 0.047 0.000 2.022 126 L HN 0.429 nan 8.230 nan 0.000 0.897 127 G N -0.145 108.657 108.800 0.005 0.000 2.168 127 G HA2 -0.345 3.776 3.960 0.268 0.000 0.263 127 G HA3 -0.345 3.776 3.960 0.268 0.000 0.263 127 G C 0.414 175.312 174.900 -0.003 0.000 0.977 127 G CA 0.857 45.953 45.100 -0.007 0.000 0.659 127 G HN 0.504 nan 8.290 nan 0.000 0.533 128 K N 0.132 120.535 120.400 0.003 0.000 3.167 128 K HA 0.446 4.926 4.320 0.268 0.000 0.208 128 K C 1.575 178.176 176.600 0.003 0.000 1.159 128 K CA 0.241 56.530 56.287 0.003 0.000 1.018 128 K CB 0.573 33.077 32.500 0.005 0.000 0.927 128 K HN 0.223 nan 8.250 nan 0.000 0.476 129 G N -0.314 108.487 108.800 0.002 0.000 3.042 129 G HA2 0.167 4.288 3.960 0.268 0.000 0.212 129 G HA3 0.167 4.288 3.960 0.268 0.000 0.212 129 G C 0.951 175.851 174.900 0.000 0.000 1.166 129 G CA 0.283 45.384 45.100 0.002 0.000 0.767 129 G HN 0.517 nan 8.290 nan 0.000 0.546 130 G N -0.269 108.531 108.800 -0.000 0.000 2.176 130 G HA2 -0.274 3.847 3.960 0.268 0.000 0.253 130 G HA3 -0.274 3.847 3.960 0.268 0.000 0.253 130 G C 0.073 174.972 174.900 -0.001 0.000 0.979 130 G CA 0.257 45.357 45.100 -0.001 0.000 0.641 130 G HN 0.666 nan 8.290 nan 0.000 0.530 131 N N 0.417 119.116 118.700 -0.001 0.000 2.648 131 N HA 0.365 5.265 4.740 0.268 0.000 0.261 131 N C 0.782 176.291 175.510 -0.003 0.000 1.138 131 N CA -0.337 52.712 53.050 -0.002 0.000 0.804 131 N CB 0.897 39.384 38.487 -0.001 0.000 1.237 131 N HN 0.328 nan 8.380 nan 0.000 0.532 132 E N 1.450 121.647 120.200 -0.004 0.000 2.409 132 E HA -0.055 4.455 4.350 0.268 0.000 0.198 132 E C -0.428 176.169 176.600 -0.005 0.000 1.024 132 E CA 0.543 56.940 56.400 -0.006 0.000 0.861 132 E CB 0.043 29.739 29.700 -0.006 0.000 0.788 132 E HN 0.653 nan 8.360 nan 0.000 0.521 140 A N 0.978 123.786 122.820 -0.020 0.000 2.119 140 A HA 0.488 4.968 4.320 0.268 0.000 0.217 140 A C 1.339 178.949 177.584 0.043 0.000 1.153 140 A CA 1.722 53.718 52.037 -0.068 0.000 0.692 140 A CB -0.471 18.320 19.000 -0.347 0.000 0.799 140 A HN 0.635 nan 8.150 nan 0.000 0.458 141 G N -0.624 108.225 108.800 0.082 0.000 2.593 141 G HA2 -0.074 4.046 3.960 0.268 0.000 0.237 141 G HA3 -0.074 4.046 3.960 0.268 0.000 0.237 141 G C 0.361 175.418 174.900 0.261 0.000 1.312 141 G CA 0.360 45.547 45.100 0.145 0.000 0.896 141 G HN 1.745 nan 8.290 nan 0.000 0.574 142 S N -0.317 115.493 115.700 0.184 0.000 2.600 142 S HA 0.576 5.206 4.470 0.268 0.000 0.265 142 S C 0.453 175.116 174.600 0.105 0.000 1.325 142 S CA 0.349 58.632 58.200 0.139 0.000 1.002 142 S CB 0.935 64.178 63.200 0.072 0.000 0.921 142 S HN 0.830 nan 8.310 nan 0.000 0.554 143 R N 1.393 121.870 120.500 -0.038 0.000 2.198 143 R HA 0.359 4.859 4.340 0.268 0.000 0.339 143 R C 0.518 176.739 176.300 -0.132 0.000 1.020 143 R CA -0.352 55.612 56.100 -0.228 0.000 0.864 143 R CB 0.477 30.596 30.300 -0.301 0.000 1.105 143 R HN 0.634 nan 8.270 nan 0.000 0.463 144 L N 1.397 122.550 121.223 -0.115 0.000 2.179 144 L HA 0.170 4.671 4.340 0.268 0.000 0.208 144 L C 0.829 177.649 176.870 -0.082 0.000 1.096 144 L CA 0.637 55.434 54.840 -0.072 0.000 0.779 144 L CB 0.004 42.026 42.059 -0.061 0.000 0.922 144 L HN 0.649 nan 8.230 nan 0.000 0.443 145 A N -1.057 121.701 122.820 -0.104 0.000 2.605 145 A HA 0.605 5.085 4.320 0.268 0.000 0.294 145 A C -1.197 176.332 177.584 -0.092 0.000 1.062 145 A CA -0.536 51.452 52.037 -0.082 0.000 0.682 145 A CB 1.190 20.153 19.000 -0.061 0.000 1.278 145 A HN 0.226 nan 8.150 nan 0.000 0.410 146 c N -0.908 117.650 118.600 -0.071 0.000 3.306 146 c HA 1.042 5.773 4.570 0.268 0.000 0.335 146 c C 0.028 174.093 174.090 -0.041 0.000 1.382 146 c CA -0.067 56.220 56.329 -0.069 0.000 1.254 146 c CB 1.214 43.659 42.510 -0.109 0.000 1.555 146 c HN 2.476 nan 8.230 nan 0.000 0.463 147 G N 0.097 108.878 108.800 -0.031 0.000 2.720 147 G HA2 0.622 4.743 3.960 0.268 0.000 0.295 147 G HA3 0.622 4.743 3.960 0.268 0.000 0.295 147 G C -1.444 173.440 174.900 -0.027 0.000 1.437 147 G CA -0.510 44.577 45.100 -0.021 0.000 0.886 147 G HN 1.271 nan 8.290 nan 0.000 0.509 148 V N 1.704 121.600 119.914 -0.030 0.000 2.614 148 V HA 0.228 4.508 4.120 0.268 0.000 0.291 148 V C 0.622 176.684 176.094 -0.053 0.000 1.049 148 V CA -0.137 62.136 62.300 -0.044 0.000 1.038 148 V CB 1.154 32.954 31.823 -0.038 0.000 0.980 148 V HN 0.531 nan 8.190 nan 0.000 0.481 149 I N 4.232 124.743 120.570 -0.098 0.000 2.396 149 I HA 0.443 4.774 4.170 0.268 0.000 0.289 149 I C 0.931 176.973 176.117 -0.126 0.000 1.056 149 I CA 0.487 61.703 61.300 -0.139 0.000 1.365 149 I CB 0.779 38.590 38.000 -0.315 0.000 1.407 149 I HN 0.746 nan 8.210 nan 0.000 0.509 150 G N 6.495 115.249 108.800 -0.077 0.000 2.454 150 G HA2 0.664 4.784 3.960 0.268 0.000 0.329 150 G HA3 0.664 4.784 3.960 0.268 0.000 0.329 150 G C -0.444 174.428 174.900 -0.046 0.000 1.177 150 G CA -0.816 44.250 45.100 -0.056 0.000 0.951 150 G HN 0.477 nan 8.290 nan 0.000 0.485 151 I N 1.154 121.702 120.570 -0.037 0.000 2.618 151 I HA 0.318 4.649 4.170 0.268 0.000 0.284 151 I C 0.910 177.026 176.117 -0.001 0.000 1.146 151 I CA 0.202 61.490 61.300 -0.019 0.000 1.425 151 I CB 1.001 38.992 38.000 -0.016 0.000 1.383 151 I HN 0.492 nan 8.210 nan 0.000 0.562 152 A N 6.343 129.172 122.820 0.015 0.000 2.354 152 A HA 0.497 4.978 4.320 0.268 0.000 0.321 152 A C -0.373 177.230 177.584 0.031 0.000 1.125 152 A CA -0.593 51.458 52.037 0.023 0.000 0.799 152 A CB 1.451 20.469 19.000 0.029 0.000 1.293 152 A HN 0.729 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.818 119.800 0.031 0.000 2.315 153 Q HA 0.000 4.501 4.340 0.268 0.000 0.214 153 Q CA 0.000 55.824 55.803 0.034 0.000 1.022 153 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481