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 1vsa_1_A DATA FIRST_RESID 6 DATA SEQUENCE KRYRALLEKV DPNKIYTIDE AAHLVKELAT AKFDETVEVH AKLGIDPRRS DATA SEQUENCE DQNVRGTVSX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXIEFR NDKTGAIHAP VGKASFPPEK LADNIRAFIR ALEAHKPEGA DATA SEQUENCE KGTFLRSVYV TTTMGPSVRI NPHS 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.414 176.600 -0.310 0.000 0.988 6 K CA 0.000 56.198 56.287 -0.149 0.000 0.838 6 K CB 0.000 32.453 32.500 -0.078 0.000 1.064 7 R N 2.652 122.780 120.500 -0.621 0.000 2.433 7 R HA 0.129 4.469 4.340 0.000 0.000 0.322 7 R C -1.322 174.525 176.300 -0.755 0.000 0.808 7 R CA -0.232 55.377 56.100 -0.817 0.000 1.046 7 R CB 0.614 30.310 30.300 -1.008 0.000 1.740 7 R HN 0.549 nan 8.270 nan 0.000 0.490 8 Y N -1.905 118.395 120.300 -0.000 0.000 2.549 8 Y HA 0.372 4.922 4.550 -0.000 0.000 0.292 8 Y C 0.510 176.413 175.900 0.004 0.000 1.113 8 Y CA -1.642 56.460 58.100 0.002 0.000 1.468 8 Y CB -1.029 37.433 38.460 0.004 0.000 1.170 8 Y HN -0.286 nan 8.280 nan 0.000 0.490 9 R N 1.928 122.529 120.500 0.169 0.000 2.187 9 R HA -0.008 4.332 4.340 0.000 0.000 0.215 9 R C 2.025 178.380 176.300 0.092 0.000 1.106 9 R CA 2.033 58.201 56.100 0.113 0.000 0.869 9 R CB -0.702 29.635 30.300 0.062 0.000 0.789 9 R HN 0.774 nan 8.270 nan 0.000 0.447 10 A N 0.907 123.767 122.820 0.067 0.000 1.969 10 A HA -0.105 4.215 4.320 0.000 0.000 0.218 10 A C 2.265 179.880 177.584 0.052 0.000 1.169 10 A CA 1.121 53.187 52.037 0.049 0.000 0.635 10 A CB -0.502 18.521 19.000 0.038 0.000 0.810 10 A HN 0.339 nan 8.150 nan 0.000 0.445 11 L N -1.436 119.834 121.223 0.077 0.000 2.211 11 L HA -0.227 4.113 4.340 0.000 0.000 0.216 11 L C 1.818 178.705 176.870 0.028 0.000 1.092 11 L CA 1.535 56.422 54.840 0.077 0.000 0.767 11 L CB -0.668 41.485 42.059 0.156 0.000 0.894 11 L HN 0.335 nan 8.230 nan 0.000 0.437 12 L N -2.830 118.400 121.223 0.012 0.000 2.717 12 L HA 0.129 4.469 4.340 0.000 0.000 0.239 12 L C 2.160 179.019 176.870 -0.019 0.000 1.086 12 L CA 0.570 55.378 54.840 -0.054 0.000 0.897 12 L CB -0.400 41.559 42.059 -0.166 0.000 1.214 12 L HN 0.232 nan 8.230 nan 0.000 0.508 13 E N 0.767 120.973 120.200 0.010 0.000 2.021 13 E HA -0.213 4.137 4.350 0.000 0.000 0.189 13 E C 2.063 178.674 176.600 0.018 0.000 0.980 13 E CA 1.006 57.415 56.400 0.014 0.000 0.803 13 E CB 0.139 29.852 29.700 0.022 0.000 0.766 13 E HN 0.294 nan 8.360 nan 0.000 0.449 14 K N 0.724 121.138 120.400 0.024 0.000 1.990 14 K HA -0.186 4.134 4.320 0.000 0.000 0.225 14 K C 1.191 177.813 176.600 0.037 0.000 1.053 14 K CA 1.757 58.061 56.287 0.028 0.000 0.982 14 K CB -0.807 31.710 32.500 0.028 0.000 0.734 14 K HN 0.210 nan 8.250 nan 0.000 0.448 15 V N 3.930 123.869 119.914 0.042 0.000 2.358 15 V HA -0.067 4.053 4.120 0.000 0.000 0.234 15 V C -0.421 175.706 176.094 0.054 0.000 1.239 15 V CA 0.075 62.416 62.300 0.069 0.000 1.343 15 V CB -1.436 30.433 31.823 0.076 0.000 1.377 15 V HN 0.414 nan 8.190 nan 0.000 0.487 16 D N 6.943 127.373 120.400 0.050 0.000 2.877 16 D HA -0.083 4.557 4.640 0.000 0.000 0.220 16 D C -1.068 175.245 176.300 0.022 0.000 1.089 16 D CA -0.594 53.423 54.000 0.030 0.000 0.811 16 D CB 1.433 42.251 40.800 0.030 0.000 1.162 16 D HN 0.329 nan 8.370 nan 0.000 0.513 17 P HA -0.259 nan 4.420 nan 0.000 0.219 17 P C 1.210 178.516 177.300 0.009 0.000 1.158 17 P CA 1.713 64.812 63.100 -0.002 0.000 0.895 17 P CB -0.018 31.676 31.700 -0.010 0.000 0.792 18 N N -0.470 118.232 118.700 0.004 0.000 2.003 18 N HA -0.203 4.537 4.740 0.000 0.000 0.195 18 N C 0.134 175.609 175.510 -0.058 0.000 1.083 18 N CA 0.981 54.023 53.050 -0.013 0.000 0.875 18 N CB -0.345 38.131 38.487 -0.017 0.000 1.067 18 N HN -0.298 nan 8.380 nan 0.000 0.428 19 K N 0.892 121.265 120.400 -0.046 0.000 4.768 19 K HA -0.165 4.155 4.320 0.000 0.000 0.286 19 K C -0.703 175.585 176.600 -0.520 0.000 0.770 19 K CA 0.427 56.679 56.287 -0.058 0.000 0.824 19 K CB -1.268 31.322 32.500 0.151 0.000 1.900 19 K HN 0.394 nan 8.250 nan 0.000 0.407 20 I N 1.701 121.958 120.570 -0.522 0.000 2.566 20 I HA 0.412 4.582 4.170 0.000 0.000 0.303 20 I C 0.080 175.746 176.117 -0.752 0.000 0.983 20 I CA -0.634 60.214 61.300 -0.753 0.000 1.235 20 I CB 0.748 38.542 38.000 -0.344 0.000 1.386 20 I HN 0.458 nan 8.210 nan 0.000 0.494 21 Y N 3.112 123.397 120.300 -0.026 0.000 3.345 21 Y HA 0.550 5.100 4.550 -0.000 0.000 0.279 21 Y C 0.604 176.487 175.900 -0.027 0.000 1.980 21 Y CA -0.126 57.963 58.100 -0.018 0.000 0.912 21 Y CB 0.344 38.799 38.460 -0.008 0.000 1.460 21 Y HN 0.570 nan 8.280 nan 0.000 0.605 22 T N -2.855 111.803 114.554 0.175 0.000 2.574 22 T HA 0.395 4.745 4.350 0.000 0.000 0.224 22 T C 0.049 174.781 174.700 0.052 0.000 0.792 22 T CA -0.498 61.645 62.100 0.070 0.000 1.317 22 T CB 0.428 69.329 68.868 0.055 0.000 1.590 22 T HN 0.454 nan 8.240 nan 0.000 0.456 23 I N 0.766 121.345 120.570 0.016 0.000 4.057 23 I HA 0.224 4.394 4.170 0.000 0.000 0.334 23 I C 0.752 176.815 176.117 -0.089 0.000 1.308 23 I CA 0.215 61.505 61.300 -0.016 0.000 1.125 23 I CB 0.296 38.294 38.000 -0.004 0.000 1.034 23 I HN 0.514 nan 8.210 nan 0.000 0.401 24 D N 0.313 120.661 120.400 -0.086 0.000 2.431 24 D HA -0.045 4.595 4.640 0.000 0.000 0.227 24 D C 1.666 177.876 176.300 -0.151 0.000 1.030 24 D CA 0.599 54.488 54.000 -0.184 0.000 0.897 24 D CB 0.321 41.084 40.800 -0.060 0.000 1.058 24 D HN 0.465 nan 8.370 nan 0.000 0.500 25 E N 1.639 121.824 120.200 -0.025 0.000 2.035 25 E HA 0.104 4.454 4.350 0.000 0.000 0.191 25 E C 2.142 178.689 176.600 -0.089 0.000 0.966 25 E CA 0.548 56.943 56.400 -0.008 0.000 0.823 25 E CB -0.289 29.442 29.700 0.052 0.000 0.791 25 E HN -0.007 nan 8.360 nan 0.000 0.459 26 A N 1.870 124.702 122.820 0.020 0.000 1.978 26 A HA -0.089 4.231 4.320 0.000 0.000 0.220 26 A C 2.493 180.082 177.584 0.009 0.000 1.170 26 A CA 2.090 54.158 52.037 0.053 0.000 0.636 26 A CB -0.899 18.406 19.000 0.508 0.000 0.810 26 A HN 0.429 nan 8.150 nan 0.000 0.448 27 A N -0.843 121.965 122.820 -0.019 0.000 1.851 27 A HA -0.235 4.085 4.320 0.000 0.000 0.216 27 A C 2.113 179.673 177.584 -0.039 0.000 1.195 27 A CA 1.856 53.854 52.037 -0.065 0.000 0.622 27 A CB -0.945 17.956 19.000 -0.165 0.000 0.831 27 A HN 0.622 nan 8.150 nan 0.000 0.444 28 H N -1.209 117.850 119.070 -0.019 0.000 2.389 28 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 28 H C 1.976 177.272 175.328 -0.054 0.000 1.081 28 H CA 1.413 57.444 56.048 -0.028 0.000 1.345 28 H CB -0.694 29.049 29.762 -0.032 0.000 1.393 28 H HN 0.368 nan 8.280 nan 0.000 0.520 29 L N 0.745 121.976 121.223 0.013 0.000 2.230 29 L HA -0.225 4.115 4.340 0.000 0.000 0.217 29 L C 2.303 179.164 176.870 -0.015 0.000 1.090 29 L CA 0.862 55.655 54.840 -0.079 0.000 0.771 29 L CB -0.748 41.163 42.059 -0.247 0.000 0.892 29 L HN -0.011 nan 8.230 nan 0.000 0.438 30 V N -0.165 119.763 119.914 0.024 0.000 2.255 30 V HA -0.538 3.582 4.120 0.000 0.000 0.258 30 V C 2.712 178.831 176.094 0.041 0.000 1.069 30 V CA 2.627 64.952 62.300 0.042 0.000 1.082 30 V CB -0.700 31.166 31.823 0.072 0.000 0.707 30 V HN 0.563 nan 8.190 nan 0.000 0.466 31 K N 0.103 120.531 120.400 0.047 0.000 2.032 31 K HA -0.281 4.039 4.320 0.000 0.000 0.218 31 K C 1.995 178.615 176.600 0.033 0.000 1.054 31 K CA 2.511 58.822 56.287 0.041 0.000 0.941 31 K CB -0.971 31.546 32.500 0.027 0.000 0.720 31 K HN 0.926 nan 8.250 nan 0.000 0.449 32 E N 1.471 121.683 120.200 0.020 0.000 2.110 32 E HA -0.145 4.205 4.350 0.000 0.000 0.193 32 E C 2.257 178.874 176.600 0.028 0.000 0.988 32 E CA 0.870 57.282 56.400 0.019 0.000 0.804 32 E CB -0.704 28.999 29.700 0.005 0.000 0.745 32 E HN 0.200 nan 8.360 nan 0.000 0.458 33 L N 1.119 122.355 121.223 0.023 0.000 2.211 33 L HA -0.160 4.180 4.340 0.000 0.000 0.216 33 L C 1.460 178.354 176.870 0.039 0.000 1.092 33 L CA 0.783 55.639 54.840 0.027 0.000 0.767 33 L CB -0.705 41.368 42.059 0.022 0.000 0.894 33 L HN 0.162 nan 8.230 nan 0.000 0.437 34 A N -0.080 122.769 122.820 0.047 0.000 2.376 34 A HA 0.512 4.832 4.320 0.000 0.000 0.298 34 A C 0.119 177.746 177.584 0.072 0.000 1.271 34 A CA -0.003 52.072 52.037 0.063 0.000 0.926 34 A CB 0.065 19.107 19.000 0.071 0.000 1.141 34 A HN 0.181 nan 8.150 nan 0.000 0.539 35 T N 0.876 115.478 114.554 0.080 0.000 2.716 35 T HA 0.805 5.155 4.350 0.000 0.000 0.286 35 T C -0.111 174.635 174.700 0.077 0.000 1.052 35 T CA 0.435 62.582 62.100 0.079 0.000 1.024 35 T CB 1.338 70.263 68.868 0.094 0.000 1.349 35 T HN 2.356 nan 8.240 nan 0.000 0.525 36 A N 1.095 123.944 122.820 0.048 0.000 2.435 36 A HA 0.074 4.394 4.320 0.000 0.000 0.686 36 A C 0.524 178.099 177.584 -0.015 0.000 0.139 36 A CA 1.097 53.142 52.037 0.013 0.000 0.030 36 A CB -1.623 17.397 19.000 0.033 0.000 3.973 36 A HN 1.206 nan 8.150 nan 0.000 0.548 37 K N 0.005 120.344 120.400 -0.101 0.000 2.262 37 K HA -0.325 3.995 4.320 0.000 0.000 0.128 37 K C 1.093 177.616 176.600 -0.128 0.000 1.418 37 K CA 3.083 59.217 56.287 -0.254 0.000 0.647 37 K CB -1.035 31.155 32.500 -0.516 0.000 0.516 37 K HN 1.594 nan 8.250 nan 0.000 0.989 38 F N -0.297 119.664 119.950 0.018 0.000 2.031 38 F HA 0.030 4.557 4.527 0.000 0.000 0.295 38 F C 1.664 177.480 175.800 0.028 0.000 1.133 38 F CA 1.617 59.631 58.000 0.023 0.000 1.188 38 F CB -0.709 38.306 39.000 0.026 0.000 0.974 38 F HN 0.406 nan 8.300 nan 0.000 0.473 39 D N -1.916 118.799 120.400 0.525 0.000 4.515 39 D HA 0.255 4.895 4.640 0.000 0.000 0.237 39 D C -0.948 175.484 176.300 0.222 0.000 1.726 39 D CA -0.293 53.860 54.000 0.255 0.000 1.128 39 D CB 0.754 41.646 40.800 0.154 0.000 1.677 39 D HN 0.171 nan 8.370 nan 0.000 0.603 40 E N 0.171 120.456 120.200 0.141 0.000 2.343 40 E HA 0.280 4.630 4.350 0.000 0.000 0.288 40 E C -1.414 175.202 176.600 0.028 0.000 0.907 40 E CA -0.216 56.240 56.400 0.094 0.000 0.792 40 E CB 2.074 31.809 29.700 0.058 0.000 1.275 40 E HN -0.020 nan 8.360 nan 0.000 0.402 41 T N 2.236 116.810 114.554 0.034 0.000 4.219 41 T HA 0.105 4.455 4.350 0.000 0.000 0.263 41 T C 0.645 175.326 174.700 -0.032 0.000 1.217 41 T CA -0.189 61.896 62.100 -0.025 0.000 1.145 41 T CB -0.573 68.296 68.868 0.001 0.000 1.298 41 T HN 0.160 nan 8.240 nan 0.000 0.999 42 V N 2.845 122.723 119.914 -0.060 0.000 3.209 42 V HA 0.044 4.164 4.120 0.000 0.000 0.305 42 V C 0.508 176.570 176.094 -0.053 0.000 1.127 42 V CA 0.235 62.498 62.300 -0.061 0.000 1.235 42 V CB 0.347 32.123 31.823 -0.078 0.000 0.987 42 V HN 0.688 nan 8.190 nan 0.000 0.499 43 E N 1.161 121.335 120.200 -0.044 0.000 2.416 43 E HA 0.648 4.998 4.350 0.000 0.000 0.273 43 E C -1.430 175.183 176.600 0.021 0.000 0.935 43 E CA -0.783 55.640 56.400 0.039 0.000 0.784 43 E CB 1.872 31.737 29.700 0.275 0.000 1.301 43 E HN 0.295 nan 8.360 nan 0.000 0.454 44 V N 1.648 121.643 119.914 0.134 0.000 2.370 44 V HA 0.341 4.461 4.120 0.000 0.000 0.279 44 V C -0.615 175.705 176.094 0.376 0.000 1.029 44 V CA -0.547 61.831 62.300 0.129 0.000 0.870 44 V CB 0.465 32.269 31.823 -0.031 0.000 0.984 44 V HN 0.570 nan 8.190 nan 0.000 0.451 45 H N 3.045 122.141 119.070 0.042 0.000 2.489 45 H HA 0.839 5.395 4.556 -0.000 0.000 0.343 45 H C 0.096 175.471 175.328 0.078 0.000 1.086 45 H CA -0.364 55.703 56.048 0.032 0.000 1.198 45 H CB 2.368 32.121 29.762 -0.015 0.000 1.490 45 H HN 0.824 nan 8.280 nan 0.000 0.504 46 A N 2.636 125.546 122.820 0.149 0.000 2.765 46 A HA 0.748 5.068 4.320 0.000 0.000 0.305 46 A C -1.270 176.376 177.584 0.104 0.000 1.229 46 A CA -0.653 51.472 52.037 0.148 0.000 0.653 46 A CB 2.485 21.576 19.000 0.151 0.000 1.375 46 A HN 0.640 nan 8.150 nan 0.000 0.540 47 K N -1.466 119.008 120.400 0.123 0.000 3.040 47 K HA 0.522 4.842 4.320 0.000 0.000 0.300 47 K C -2.139 174.526 176.600 0.108 0.000 1.092 47 K CA -0.091 56.269 56.287 0.122 0.000 0.831 47 K CB 0.847 33.398 32.500 0.086 0.000 1.469 47 K HN 1.617 nan 8.250 nan 0.000 0.365 48 L N -2.172 119.118 121.223 0.112 0.000 3.064 48 L HA 0.687 5.027 4.340 0.000 0.000 0.282 48 L C -0.719 176.203 176.870 0.086 0.000 1.045 48 L CA -0.913 53.999 54.840 0.120 0.000 0.986 48 L CB 1.214 43.396 42.059 0.205 0.000 1.571 48 L HN 0.657 nan 8.230 nan 0.000 0.377 49 G N 1.320 110.156 108.800 0.059 0.000 2.977 49 G HA2 0.588 4.548 3.960 0.000 0.000 0.306 49 G HA3 0.588 4.548 3.960 0.000 0.000 0.306 49 G C -0.662 174.189 174.900 -0.082 0.000 0.885 49 G CA -0.011 45.079 45.100 -0.016 0.000 1.649 49 G HN 0.801 nan 8.290 nan 0.000 0.514 50 I N -2.020 118.533 120.570 -0.028 0.000 3.021 50 I HA 0.641 4.811 4.170 0.000 0.000 0.305 50 I C -2.009 174.111 176.117 0.004 0.000 1.434 50 I CA -1.527 59.749 61.300 -0.040 0.000 0.969 50 I CB 2.537 40.534 38.000 -0.006 0.000 1.328 50 I HN 0.076 nan 8.210 nan 0.000 0.486 51 D N 3.912 124.312 120.400 0.000 0.000 2.412 51 D HA 0.492 5.132 4.640 0.000 0.000 0.276 51 D C -1.948 174.366 176.300 0.022 0.000 1.196 51 D CA -1.899 52.108 54.000 0.013 0.000 0.905 51 D CB 1.463 42.263 40.800 0.001 0.000 1.081 51 D HN 0.436 nan 8.370 nan 0.000 0.502 52 P HA -0.165 nan 4.420 nan 0.000 0.234 52 P C 1.079 178.398 177.300 0.031 0.000 1.162 52 P CA 0.285 63.412 63.100 0.044 0.000 0.759 52 P CB 0.387 32.120 31.700 0.054 0.000 0.813 53 R N -0.203 120.310 120.500 0.023 0.000 2.154 53 R HA -0.088 4.252 4.340 0.000 0.000 0.248 53 R C 1.177 177.486 176.300 0.015 0.000 1.155 53 R CA 1.193 57.303 56.100 0.017 0.000 0.979 53 R CB -0.674 29.634 30.300 0.012 0.000 0.869 53 R HN 0.279 nan 8.270 nan 0.000 0.452 54 R N -0.649 119.860 120.500 0.016 0.000 2.589 54 R HA 0.276 4.616 4.340 0.000 0.000 0.293 54 R C 0.589 176.902 176.300 0.022 0.000 0.963 54 R CA -0.358 55.752 56.100 0.015 0.000 0.905 54 R CB 1.605 31.911 30.300 0.011 0.000 1.144 54 R HN -0.041 nan 8.270 nan 0.000 0.459 55 S N 1.171 116.883 115.700 0.019 0.000 2.595 55 S HA -0.105 4.365 4.470 0.000 0.000 0.235 55 S C 0.908 175.526 174.600 0.030 0.000 0.974 55 S CA 0.842 59.056 58.200 0.023 0.000 0.942 55 S CB -0.162 63.048 63.200 0.016 0.000 0.766 55 S HN 0.596 nan 8.310 nan 0.000 0.536 56 D N 0.868 121.285 120.400 0.029 0.000 2.358 56 D HA -0.098 4.542 4.640 0.000 0.000 0.241 56 D C 0.452 176.784 176.300 0.054 0.000 1.094 56 D CA 0.383 54.404 54.000 0.034 0.000 0.907 56 D CB -0.099 40.715 40.800 0.023 0.000 0.893 56 D HN 0.417 nan 8.370 nan 0.000 0.528 57 Q N -0.333 119.505 119.800 0.063 0.000 2.023 57 Q HA 0.098 4.438 4.340 0.000 0.000 0.221 57 Q C -0.020 176.043 176.000 0.104 0.000 0.806 57 Q CA -0.346 55.516 55.803 0.098 0.000 1.052 57 Q CB 0.380 29.171 28.738 0.088 0.000 1.229 57 Q HN 0.005 nan 8.270 nan 0.000 0.440 58 N N 2.268 121.012 118.700 0.074 0.000 2.950 58 N HA -0.005 4.735 4.740 0.000 0.000 0.313 58 N C -0.252 175.285 175.510 0.045 0.000 1.213 58 N CA 0.187 53.267 53.050 0.049 0.000 1.184 58 N CB 0.257 38.756 38.487 0.019 0.000 1.454 58 N HN 0.175 nan 8.380 nan 0.000 0.532 59 V N 0.473 120.455 119.914 0.113 0.000 2.540 59 V HA 0.263 4.383 4.120 0.000 0.000 0.297 59 V C 0.432 176.452 176.094 -0.123 0.000 1.024 59 V CA -0.245 62.148 62.300 0.155 0.000 1.105 59 V CB 0.129 32.179 31.823 0.379 0.000 0.938 59 V HN 0.291 nan 8.190 nan 0.000 0.482 60 R N 3.274 123.410 120.500 -0.608 0.000 2.905 60 R HA 0.926 5.266 4.340 0.000 0.000 0.260 60 R C -0.120 175.071 176.300 -1.848 0.000 1.086 60 R CA -0.454 54.860 56.100 -1.311 0.000 0.978 60 R CB 2.461 32.394 30.300 -0.612 0.000 1.215 60 R HN 1.050 nan 8.270 nan 0.000 0.480 61 G N -0.275 107.686 108.800 -1.400 0.000 2.732 61 G HA2 0.384 4.344 3.960 0.000 0.000 0.296 61 G HA3 0.384 4.344 3.960 0.000 0.000 0.296 61 G C -1.538 173.305 174.900 -0.095 0.000 1.448 61 G CA -0.308 44.580 45.100 -0.354 0.000 0.911 61 G HN 0.344 nan 8.290 nan 0.000 0.528 62 T N 0.303 114.858 114.554 0.002 0.000 2.925 62 T HA 0.532 4.882 4.350 0.000 0.000 0.285 62 T C 1.520 176.259 174.700 0.065 0.000 1.021 62 T CA 0.535 62.639 62.100 0.007 0.000 1.042 62 T CB 1.438 70.293 68.868 -0.022 0.000 1.037 62 T HN 1.655 nan 8.240 nan 0.000 0.481 63 V N 4.369 124.308 119.914 0.041 0.000 2.362 63 V HA -0.250 3.870 4.120 0.000 0.000 0.181 63 V C 1.242 177.375 176.094 0.064 0.000 0.830 63 V CA 2.454 64.780 62.300 0.042 0.000 0.999 63 V CB -1.084 30.756 31.823 0.028 0.000 0.738 63 V HN 1.074 nan 8.190 nan 0.000 0.550 163 E N 0.673 120.922 120.200 0.081 0.000 2.790 163 E HA 0.278 4.628 4.350 0.000 0.000 0.298 163 E C -1.890 174.784 176.600 0.123 0.000 1.166 163 E CA -0.179 56.246 56.400 0.041 0.000 0.924 163 E CB 0.426 30.105 29.700 -0.034 0.000 1.144 163 E HN -0.000 nan 8.360 nan 0.000 0.455 164 F N 1.099 121.048 119.950 -0.001 0.000 2.715 164 F HA 0.877 5.404 4.527 0.000 0.000 0.318 164 F C -0.266 175.529 175.800 -0.008 0.000 1.141 164 F CA -0.769 57.230 58.000 -0.002 0.000 0.950 164 F CB 1.076 40.097 39.000 0.035 0.000 1.374 164 F HN 0.450 nan 8.300 nan 0.000 0.477 165 R N 0.025 120.642 120.500 0.194 0.000 3.270 165 R HA 0.476 4.816 4.340 0.000 0.000 0.252 165 R C -1.569 174.845 176.300 0.190 0.000 1.331 165 R CA -1.137 55.014 56.100 0.086 0.000 1.028 165 R CB 0.625 30.933 30.300 0.014 0.000 1.450 165 R HN 0.832 nan 8.270 nan 0.000 0.471 166 N N 1.073 119.834 118.700 0.101 0.000 2.399 166 N HA 0.383 5.123 4.740 0.000 0.000 0.284 166 N C -1.965 173.574 175.510 0.047 0.000 1.025 166 N CA -0.683 52.423 53.050 0.093 0.000 0.885 166 N CB 1.551 40.101 38.487 0.104 0.000 1.339 166 N HN 0.536 nan 8.380 nan 0.000 0.487 167 D N 0.442 120.858 120.400 0.028 0.000 2.738 167 D HA 0.286 4.926 4.640 0.000 0.000 0.229 167 D C -0.173 176.134 176.300 0.012 0.000 1.200 167 D CA -0.469 53.540 54.000 0.015 0.000 0.746 167 D CB 1.059 41.862 40.800 0.005 0.000 1.597 167 D HN 0.408 nan 8.370 nan 0.000 0.471 168 K N -0.462 119.955 120.400 0.028 0.000 5.147 168 K HA -0.145 4.175 4.320 0.000 0.000 0.175 168 K C 1.015 177.656 176.600 0.068 0.000 1.277 168 K CA 1.997 58.310 56.287 0.044 0.000 0.622 168 K CB -2.718 29.812 32.500 0.050 0.000 0.640 168 K HN 0.908 nan 8.250 nan 0.000 0.619 169 T N 0.206 114.829 114.554 0.115 0.000 3.565 169 T HA 0.448 4.798 4.350 0.000 0.000 0.248 169 T C 1.188 175.983 174.700 0.157 0.000 1.033 169 T CA 1.322 63.501 62.100 0.132 0.000 0.952 169 T CB -0.358 68.597 68.868 0.146 0.000 1.072 169 T HN 1.107 nan 8.240 nan 0.000 0.609 170 G N -0.153 108.713 108.800 0.111 0.000 2.909 170 G HA2 0.303 4.263 3.960 0.000 0.000 0.198 170 G HA3 0.303 4.263 3.960 0.000 0.000 0.198 170 G C 0.163 175.103 174.900 0.067 0.000 1.124 170 G CA 0.073 45.237 45.100 0.106 0.000 0.796 170 G HN 1.387 nan 8.290 nan 0.000 0.489 171 A N -1.104 121.709 122.820 -0.011 0.000 5.729 171 A HA 0.696 5.016 4.320 0.000 0.000 0.182 171 A C -0.654 176.716 177.584 -0.357 0.000 0.904 171 A CA 0.295 52.281 52.037 -0.085 0.000 0.822 171 A CB -0.544 18.467 19.000 0.019 0.000 2.141 171 A HN 1.554 nan 8.150 nan 0.000 1.054 172 I N -0.218 120.162 120.570 -0.317 0.000 3.468 172 I HA 0.539 4.709 4.170 0.000 0.000 0.299 172 I C -0.456 175.193 176.117 -0.779 0.000 1.141 172 I CA -0.645 60.397 61.300 -0.429 0.000 0.950 172 I CB 0.850 38.787 38.000 -0.106 0.000 1.522 172 I HN 0.613 nan 8.210 nan 0.000 0.699 173 H N 3.621 122.677 119.070 -0.025 0.000 2.600 173 H HA 0.348 4.904 4.556 0.000 0.000 0.224 173 H C -0.269 175.023 175.328 -0.061 0.000 1.413 173 H CA -0.562 55.450 56.048 -0.061 0.000 1.401 173 H CB 0.249 29.927 29.762 -0.140 0.000 1.772 173 H HN 0.667 nan 8.280 nan 0.000 0.528 174 A N 3.045 125.862 122.820 -0.004 0.000 2.536 174 A HA 0.232 4.552 4.320 0.000 0.000 0.234 174 A C -1.674 175.885 177.584 -0.042 0.000 1.076 174 A CA -0.375 51.634 52.037 -0.047 0.000 0.769 174 A CB 0.293 19.221 19.000 -0.119 0.000 1.020 174 A HN 0.278 nan 8.150 nan 0.000 0.508 175 P HA 0.443 nan 4.420 nan 0.000 0.338 175 P C 0.473 177.698 177.300 -0.125 0.000 1.308 175 P CA 0.338 63.409 63.100 -0.047 0.000 0.753 175 P CB 1.139 32.816 31.700 -0.040 0.000 1.579 176 V N -3.082 116.756 119.914 -0.127 0.000 4.655 176 V HA 0.531 4.651 4.120 0.000 0.000 0.145 176 V C 0.174 176.146 176.094 -0.205 0.000 1.292 176 V CA 0.990 63.196 62.300 -0.156 0.000 1.119 176 V CB 0.494 32.240 31.823 -0.128 0.000 1.286 176 V HN 0.869 nan 8.190 nan 0.000 0.626 177 G N 0.190 108.840 108.800 -0.250 0.000 2.550 177 G HA2 0.460 4.420 3.960 0.000 0.000 0.293 177 G HA3 0.460 4.420 3.960 0.000 0.000 0.293 177 G C -1.844 172.788 174.900 -0.447 0.000 1.402 177 G CA -0.544 44.267 45.100 -0.480 0.000 0.784 177 G HN -0.003 nan 8.290 nan 0.000 0.482 178 K N 1.096 121.063 120.400 -0.722 0.000 2.290 178 K HA 0.511 4.831 4.320 0.000 0.000 0.250 178 K C 1.335 177.904 176.600 -0.051 0.000 1.092 178 K CA 0.297 56.392 56.287 -0.320 0.000 1.006 178 K CB 0.582 32.939 32.500 -0.238 0.000 1.549 178 K HN 0.997 nan 8.250 nan 0.000 0.436 179 A N 2.372 125.188 122.820 -0.007 0.000 1.188 179 A HA -0.397 3.923 4.320 0.000 0.000 0.392 179 A C 1.650 179.351 177.584 0.195 0.000 5.292 179 A CA 3.066 55.153 52.037 0.083 0.000 1.023 179 A CB -1.772 17.274 19.000 0.077 0.000 0.806 179 A HN 0.757 nan 8.150 nan 0.000 0.573 180 S N -0.953 114.902 115.700 0.259 0.000 2.751 180 S HA 0.214 4.684 4.470 0.000 0.000 0.248 180 S C 0.225 175.004 174.600 0.299 0.000 0.979 180 S CA 0.902 59.252 58.200 0.251 0.000 0.987 180 S CB -0.943 62.366 63.200 0.181 0.000 0.777 180 S HN 0.487 nan 8.310 nan 0.000 0.544 181 F N 1.088 121.037 119.950 -0.002 0.000 2.541 181 F HA 0.571 5.098 4.527 0.000 0.000 0.331 181 F C -2.598 173.211 175.800 0.016 0.000 1.057 181 F CA -3.135 54.866 58.000 0.002 0.000 0.975 181 F CB 0.385 39.383 39.000 -0.005 0.000 1.246 181 F HN -0.178 nan 8.300 nan 0.000 0.484 182 P HA 0.130 nan 4.420 nan 0.000 0.269 182 P C -2.117 175.260 177.300 0.128 0.000 1.263 182 P CA -1.069 62.101 63.100 0.117 0.000 0.813 182 P CB 0.044 31.787 31.700 0.072 0.000 0.868 183 P HA -0.117 nan 4.420 nan 0.000 0.250 183 P C 0.377 177.685 177.300 0.012 0.000 1.239 183 P CA 1.026 64.170 63.100 0.074 0.000 0.756 183 P CB 0.372 32.130 31.700 0.097 0.000 1.013 184 E N 0.118 120.347 120.200 0.048 0.000 2.134 184 E HA -0.004 4.346 4.350 0.000 0.000 0.194 184 E C 1.943 178.566 176.600 0.037 0.000 0.937 184 E CA 0.344 56.759 56.400 0.026 0.000 0.874 184 E CB -0.755 28.977 29.700 0.054 0.000 0.853 184 E HN -0.083 nan 8.360 nan 0.000 0.471 185 K N 1.165 121.599 120.400 0.057 0.000 2.362 185 K HA -0.139 4.181 4.320 0.000 0.000 0.202 185 K C 1.455 178.092 176.600 0.060 0.000 1.045 185 K CA 1.061 57.385 56.287 0.062 0.000 0.936 185 K CB -0.109 32.439 32.500 0.080 0.000 0.747 185 K HN 0.206 nan 8.250 nan 0.000 0.467 186 L N -1.215 120.040 121.223 0.054 0.000 2.262 186 L HA 0.116 4.456 4.340 0.000 0.000 0.197 186 L C 2.550 179.439 176.870 0.032 0.000 1.073 186 L CA 0.681 55.544 54.840 0.039 0.000 0.800 186 L CB -0.739 41.339 42.059 0.031 0.000 0.987 186 L HN -0.050 nan 8.230 nan 0.000 0.470 187 A N 0.326 123.153 122.820 0.012 0.000 1.940 187 A HA -0.211 4.109 4.320 0.000 0.000 0.219 187 A C 1.833 179.428 177.584 0.018 0.000 1.176 187 A CA 2.078 54.114 52.037 -0.002 0.000 0.631 187 A CB -0.441 18.524 19.000 -0.057 0.000 0.814 187 A HN 0.407 nan 8.150 nan 0.000 0.446 188 D N -0.911 119.503 120.400 0.023 0.000 2.271 188 D HA -0.018 4.622 4.640 0.000 0.000 0.206 188 D C 0.660 176.989 176.300 0.049 0.000 0.967 188 D CA 0.677 54.696 54.000 0.031 0.000 0.867 188 D CB -0.291 40.525 40.800 0.026 0.000 0.960 188 D HN 0.378 nan 8.370 nan 0.000 0.509 189 N N 0.118 118.853 118.700 0.059 0.000 2.270 189 N HA 0.189 4.929 4.740 0.000 0.000 0.198 189 N C 1.398 176.980 175.510 0.120 0.000 1.117 189 N CA -0.011 53.087 53.050 0.080 0.000 0.845 189 N CB 0.506 39.034 38.487 0.068 0.000 0.980 189 N HN 0.154 nan 8.380 nan 0.000 0.486 190 I N -0.096 120.542 120.570 0.113 0.000 2.852 190 I HA -0.027 4.143 4.170 0.000 0.000 0.264 190 I C 1.892 178.109 176.117 0.168 0.000 1.179 190 I CA 0.365 61.771 61.300 0.176 0.000 1.480 190 I CB 0.226 38.294 38.000 0.113 0.000 1.111 190 I HN 0.090 nan 8.210 nan 0.000 0.441 191 R N 0.860 121.415 120.500 0.092 0.000 2.062 191 R HA 0.066 4.406 4.340 0.000 0.000 0.226 191 R C 2.308 178.631 176.300 0.040 0.000 1.125 191 R CA 1.390 57.517 56.100 0.045 0.000 0.966 191 R CB -0.814 29.507 30.300 0.034 0.000 0.861 191 R HN 0.248 nan 8.270 nan 0.000 0.433 192 A N 1.061 123.926 122.820 0.074 0.000 2.070 192 A HA -0.168 4.152 4.320 0.000 0.000 0.220 192 A C 1.858 179.517 177.584 0.124 0.000 1.159 192 A CA 1.078 53.163 52.037 0.081 0.000 0.656 192 A CB -0.561 18.490 19.000 0.085 0.000 0.800 192 A HN 0.365 nan 8.150 nan 0.000 0.453 193 F N 0.357 120.319 119.950 0.019 0.000 2.219 193 F HA 0.036 4.563 4.527 -0.000 0.000 0.294 193 F C 1.749 177.551 175.800 0.002 0.000 1.086 193 F CA 0.748 58.760 58.000 0.019 0.000 1.330 193 F CB -0.459 38.539 39.000 -0.003 0.000 1.047 193 F HN 0.142 nan 8.300 nan 0.000 0.495 194 I N 1.841 122.079 120.570 -0.554 0.000 2.113 194 I HA -0.440 3.730 4.170 0.000 0.000 0.242 194 I C 2.835 178.697 176.117 -0.425 0.000 1.057 194 I CA 2.356 63.282 61.300 -0.622 0.000 1.314 194 I CB -0.683 37.158 38.000 -0.265 0.000 1.022 194 I HN 0.246 nan 8.210 nan 0.000 0.408 195 R N 2.214 122.590 120.500 -0.207 0.000 2.070 195 R HA -0.043 4.297 4.340 0.000 0.000 0.232 195 R C 1.870 178.149 176.300 -0.035 0.000 1.138 195 R CA 1.397 57.437 56.100 -0.100 0.000 0.936 195 R CB -0.922 29.357 30.300 -0.034 0.000 0.839 195 R HN 0.236 nan 8.270 nan 0.000 0.429 196 A N 1.419 124.251 122.820 0.019 0.000 2.558 196 A HA 0.211 4.531 4.320 0.000 0.000 0.235 196 A C 0.958 178.693 177.584 0.251 0.000 1.677 196 A CA 0.532 52.647 52.037 0.130 0.000 1.531 196 A CB -0.744 18.356 19.000 0.166 0.000 0.841 196 A HN 0.633 nan 8.150 nan 0.000 0.631 197 L N -3.614 117.721 121.223 0.187 0.000 2.033 197 L HA 0.360 4.700 4.340 0.000 0.000 0.115 197 L C 0.955 177.992 176.870 0.278 0.000 1.480 197 L CA 0.610 55.726 54.840 0.460 0.000 1.036 197 L CB -0.160 41.694 42.059 -0.342 0.000 2.060 197 L HN 0.070 nan 8.230 nan 0.000 0.464 198 E N 1.863 122.019 120.200 -0.073 0.000 2.438 198 E HA 0.363 4.713 4.350 0.000 0.000 0.192 198 E C 1.447 177.974 176.600 -0.122 0.000 1.110 198 E CA 0.814 57.086 56.400 -0.213 0.000 0.893 198 E CB -0.206 29.146 29.700 -0.581 0.000 0.990 198 E HN 0.603 nan 8.360 nan 0.000 0.490 199 A N 0.260 123.111 122.820 0.052 0.000 2.021 199 A HA 0.002 4.322 4.320 0.000 0.000 0.216 199 A C 0.930 178.499 177.584 -0.025 0.000 1.163 199 A CA 0.714 52.770 52.037 0.033 0.000 0.676 199 A CB -0.373 18.677 19.000 0.084 0.000 0.818 199 A HN 0.353 nan 8.150 nan 0.000 0.453 200 H N -0.013 119.069 119.070 0.019 0.000 2.542 200 H HA 0.199 4.755 4.556 -0.000 0.000 0.283 200 H C 0.758 176.123 175.328 0.061 0.000 1.059 200 H CA -0.030 56.033 56.048 0.025 0.000 1.162 200 H CB 0.047 29.804 29.762 -0.009 0.000 1.539 200 H HN 0.525 nan 8.280 nan 0.000 0.543 201 K N 1.140 121.658 120.400 0.198 0.000 2.633 201 K HA 0.072 4.392 4.320 0.000 0.000 0.283 201 K C -1.949 174.774 176.600 0.206 0.000 1.081 201 K CA -1.175 55.262 56.287 0.251 0.000 0.923 201 K CB -1.309 31.449 32.500 0.430 0.000 1.110 201 K HN -0.068 nan 8.250 nan 0.000 0.480 202 P HA 0.118 nan 4.420 nan 0.000 0.219 202 P C -1.230 176.123 177.300 0.087 0.000 1.832 202 P CA -0.219 62.945 63.100 0.107 0.000 1.014 202 P CB -0.463 31.265 31.700 0.048 0.000 1.939 203 E N 1.748 122.008 120.200 0.100 0.000 2.863 203 E HA 0.139 4.489 4.350 0.000 0.000 0.227 203 E C 1.145 177.768 176.600 0.038 0.000 1.166 203 E CA 1.037 57.483 56.400 0.076 0.000 0.925 203 E CB -1.423 28.302 29.700 0.042 0.000 1.064 203 E HN 0.580 nan 8.360 nan 0.000 0.477 204 G N 0.781 109.594 108.800 0.022 0.000 2.465 204 G HA2 0.192 4.152 3.960 0.000 0.000 0.230 204 G HA3 0.192 4.152 3.960 0.000 0.000 0.230 204 G C -0.084 174.780 174.900 -0.060 0.000 1.324 204 G CA -0.533 44.559 45.100 -0.012 0.000 0.878 204 G HN 0.581 nan 8.290 nan 0.000 0.497 205 A N 0.359 123.106 122.820 -0.122 0.000 2.304 205 A HA 0.846 5.166 4.320 0.000 0.000 0.271 205 A C 1.153 178.637 177.584 -0.167 0.000 1.091 205 A CA -0.004 51.892 52.037 -0.235 0.000 0.812 205 A CB 1.170 19.823 19.000 -0.579 0.000 1.056 205 A HN 0.258 nan 8.150 nan 0.000 0.489 206 K N 1.061 121.365 120.400 -0.161 0.000 2.564 206 K HA 0.185 4.505 4.320 0.000 0.000 0.204 206 K C 1.286 177.824 176.600 -0.104 0.000 1.073 206 K CA 0.822 57.047 56.287 -0.104 0.000 1.137 206 K CB -0.755 31.697 32.500 -0.080 0.000 1.490 206 K HN 0.884 nan 8.250 nan 0.000 0.466 207 G N 1.244 109.987 108.800 -0.095 0.000 2.825 207 G HA2 -0.039 3.921 3.960 0.000 0.000 0.241 207 G HA3 -0.039 3.921 3.960 0.000 0.000 0.241 207 G C -0.510 174.335 174.900 -0.092 0.000 1.239 207 G CA -0.082 44.973 45.100 -0.075 0.000 0.859 207 G HN 0.396 nan 8.290 nan 0.000 0.598 208 T N 1.427 115.957 114.554 -0.040 0.000 2.908 208 T HA 0.030 4.380 4.350 0.000 0.000 0.301 208 T C 0.985 175.701 174.700 0.025 0.000 1.019 208 T CA -0.199 61.902 62.100 0.001 0.000 1.152 208 T CB 0.481 69.361 68.868 0.020 0.000 0.966 208 T HN 0.310 nan 8.240 nan 0.000 0.540 209 F N 2.103 122.049 119.950 -0.007 0.000 2.007 209 F HA -0.006 4.521 4.527 0.000 0.000 0.303 209 F C 1.682 177.475 175.800 -0.012 0.000 1.335 209 F CA 0.829 58.825 58.000 -0.006 0.000 1.199 209 F CB -0.648 38.346 39.000 -0.009 0.000 0.936 209 F HN 0.446 nan 8.300 nan 0.000 0.531 210 L N -0.117 121.269 121.223 0.271 0.000 2.424 210 L HA -0.117 4.223 4.340 0.000 0.000 0.283 210 L C 1.392 178.301 176.870 0.065 0.000 1.303 210 L CA 0.929 55.831 54.840 0.103 0.000 0.819 210 L CB -0.298 41.761 42.059 -0.000 0.000 1.066 210 L HN 0.447 nan 8.230 nan 0.000 0.593 211 R N -1.370 119.145 120.500 0.024 0.000 2.843 211 R HA -0.002 4.338 4.340 0.000 0.000 0.045 211 R C -0.267 176.022 176.300 -0.019 0.000 0.808 211 R CA 0.550 56.656 56.100 0.009 0.000 2.872 211 R CB 0.090 30.413 30.300 0.039 0.000 1.270 211 R HN 0.667 nan 8.270 nan 0.000 0.510 212 S N 0.835 116.539 115.700 0.007 0.000 2.596 212 S HA 0.584 5.054 4.470 0.000 0.000 0.318 212 S C -0.911 173.666 174.600 -0.039 0.000 1.097 212 S CA -0.416 57.792 58.200 0.012 0.000 1.080 212 S CB 1.912 65.232 63.200 0.200 0.000 0.991 212 S HN 0.035 nan 8.310 nan 0.000 0.471 213 V N 6.767 126.517 119.914 -0.273 0.000 2.467 213 V HA 0.417 4.537 4.120 0.000 0.000 0.260 213 V C -1.537 174.390 176.094 -0.278 0.000 0.963 213 V CA -0.545 61.650 62.300 -0.175 0.000 0.856 213 V CB -0.537 31.201 31.823 -0.141 0.000 1.087 213 V HN 0.861 nan 8.190 nan 0.000 0.467 214 Y N 1.209 121.498 120.300 -0.019 0.000 2.621 214 Y HA 0.831 5.381 4.550 0.000 0.000 0.334 214 Y C 0.029 175.896 175.900 -0.055 0.000 1.074 214 Y CA -1.601 56.473 58.100 -0.044 0.000 1.149 214 Y CB 1.618 40.045 38.460 -0.056 0.000 1.302 214 Y HN 0.117 nan 8.280 nan 0.000 0.501 215 V N 0.860 120.827 119.914 0.089 0.000 2.588 215 V HA 0.557 4.677 4.120 0.000 0.000 0.304 215 V C 0.061 176.055 176.094 -0.168 0.000 1.042 215 V CA -0.438 61.825 62.300 -0.061 0.000 0.877 215 V CB 1.587 33.399 31.823 -0.019 0.000 0.996 215 V HN 1.073 nan 8.190 nan 0.000 0.425 216 T N 0.999 115.303 114.554 -0.417 0.000 2.628 216 T HA 0.709 5.059 4.350 0.000 0.000 0.223 216 T C -0.159 174.407 174.700 -0.224 0.000 0.959 216 T CA -0.426 61.453 62.100 -0.369 0.000 1.113 216 T CB 1.991 70.516 68.868 -0.572 0.000 2.140 216 T HN 0.637 nan 8.240 nan 0.000 0.516 217 T N -0.037 114.424 114.554 -0.154 0.000 3.401 217 T HA 0.301 4.651 4.350 0.000 0.000 0.405 217 T C 0.645 175.354 174.700 0.015 0.000 1.688 217 T CA -0.317 61.756 62.100 -0.045 0.000 1.143 217 T CB 1.070 69.927 68.868 -0.018 0.000 1.526 217 T HN 0.626 nan 8.240 nan 0.000 0.472 218 T N 1.653 116.234 114.554 0.045 0.000 2.802 218 T HA -0.141 4.209 4.350 0.000 0.000 0.269 218 T C 1.184 175.917 174.700 0.056 0.000 1.062 218 T CA 1.506 63.643 62.100 0.062 0.000 1.133 218 T CB -0.200 68.706 68.868 0.063 0.000 0.852 218 T HN 0.409 nan 8.240 nan 0.000 0.485 219 M N 0.734 120.366 119.600 0.053 0.000 3.004 219 M HA 0.455 4.935 4.480 0.000 0.000 0.365 219 M C -0.120 176.211 176.300 0.053 0.000 1.317 219 M CA -0.269 55.066 55.300 0.059 0.000 0.821 219 M CB 0.881 33.523 32.600 0.070 0.000 1.387 219 M HN 0.061 nan 8.290 nan 0.000 0.501 220 G N 0.526 109.339 108.800 0.022 0.000 2.750 220 G HA2 0.522 4.482 3.960 0.000 0.000 0.298 220 G HA3 0.522 4.482 3.960 0.000 0.000 0.298 220 G C -3.433 171.435 174.900 -0.053 0.000 1.412 220 G CA -0.866 44.230 45.100 -0.006 0.000 1.078 220 G HN 0.080 nan 8.290 nan 0.000 0.573 221 P HA 0.168 nan 4.420 nan 0.000 0.293 221 P C 0.813 178.040 177.300 -0.121 0.000 1.285 221 P CA -0.151 62.886 63.100 -0.104 0.000 0.775 221 P CB 0.358 31.979 31.700 -0.132 0.000 1.351 222 S N -1.617 114.003 115.700 -0.134 0.000 2.672 222 S HA 0.496 4.966 4.470 0.000 0.000 0.276 222 S C 0.266 174.874 174.600 0.013 0.000 1.207 222 S CA -0.497 57.623 58.200 -0.133 0.000 1.002 222 S CB 0.548 63.523 63.200 -0.376 0.000 0.998 222 S HN 0.128 nan 8.310 nan 0.000 0.542 223 V N 0.283 120.300 119.914 0.172 0.000 6.580 223 V HA 0.742 4.862 4.120 0.000 0.000 0.148 223 V C -0.184 176.005 176.094 0.158 0.000 1.377 223 V CA -0.836 61.567 62.300 0.171 0.000 1.053 223 V CB 0.172 32.090 31.823 0.157 0.000 2.181 223 V HN 0.951 nan 8.190 nan 0.000 0.312 224 R N -0.404 120.049 120.500 -0.079 0.000 6.245 224 R HA 0.389 4.729 4.340 0.000 0.000 0.243 224 R C -2.205 173.888 176.300 -0.345 0.000 0.902 224 R CA -0.097 55.805 56.100 -0.330 0.000 1.554 224 R CB -0.031 30.060 30.300 -0.349 0.000 1.190 224 R HN 0.612 nan 8.270 nan 0.000 0.788 225 I N 1.196 121.602 120.570 -0.273 0.000 3.334 225 I HA 0.407 4.577 4.170 0.000 0.000 0.316 225 I C -0.459 175.569 176.117 -0.149 0.000 1.251 225 I CA -1.034 60.172 61.300 -0.155 0.000 0.929 225 I CB 2.297 40.258 38.000 -0.065 0.000 1.317 225 I HN 0.337 nan 8.210 nan 0.000 0.479 226 N N 3.181 121.827 118.700 -0.089 0.000 2.573 226 N HA 0.317 5.057 4.740 0.000 0.000 0.262 226 N C -2.208 173.249 175.510 -0.088 0.000 1.029 226 N CA -1.947 51.044 53.050 -0.099 0.000 0.882 226 N CB 2.080 40.538 38.487 -0.047 0.000 1.204 226 N HN 0.255 nan 8.380 nan 0.000 0.519 227 P HA -0.112 nan 4.420 nan 0.000 0.231 227 P C -0.595 176.709 177.300 0.006 0.000 1.154 227 P CA 1.039 64.060 63.100 -0.132 0.000 0.762 227 P CB -0.192 31.364 31.700 -0.240 0.000 0.790 228 H N -0.524 118.530 119.070 -0.026 0.000 2.539 228 H HA 0.291 4.847 4.556 0.000 0.000 0.247 228 H C 0.653 175.974 175.328 -0.012 0.000 1.363 228 H CA -0.874 55.163 56.048 -0.020 0.000 1.371 228 H CB 0.493 30.244 29.762 -0.019 0.000 1.438 228 H HN -0.017 nan 8.280 nan 0.000 0.523 229 S N 0.000 115.761 115.700 0.102 0.000 2.498 229 S HA 0.000 4.470 4.470 0.000 0.000 0.327 229 S CA 0.000 58.232 58.200 0.054 0.000 1.107 229 S CB 0.000 63.219 63.200 0.032 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517