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 3dlo_1_C DATA FIRST_RESID 2 DATA SEQUENCE IYXPIVVAVD KKSDRAERVL RFAAEEARLR GVPVYVVHSL PGGGRTKDED DATA SEQUENCE IIEAKETLSW AVSIIRKEGA EGEEHLLVRG KEPPDDIVDF ADEVDAIAIV DATA SEQUENCE IGIRKRSPTG KLIFGSVARD VILKANKPVI CIK 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.114 176.117 -0.006 0.000 1.063 2 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 2 I CB 0.000 38.007 38.000 0.011 0.000 1.214 6 I N 0.924 121.350 120.570 -0.239 0.000 2.371 6 I HA 0.268 4.438 4.170 0.000 0.000 0.290 6 I C 0.400 176.485 176.117 -0.053 0.000 1.028 6 I CA -0.647 60.589 61.300 -0.107 0.000 1.345 6 I CB 1.355 39.321 38.000 -0.056 0.000 1.407 6 I HN 0.106 nan 8.210 nan 0.000 0.501 7 V N 7.373 127.299 119.914 0.019 0.000 2.481 7 V HA 0.391 4.511 4.120 0.000 0.000 0.286 7 V C -0.024 176.135 176.094 0.108 0.000 1.042 7 V CA -0.669 61.708 62.300 0.129 0.000 0.928 7 V CB 2.345 34.298 31.823 0.218 0.000 0.986 7 V HN 0.520 nan 8.190 nan 0.000 0.462 8 V N 5.002 124.986 119.914 0.117 0.000 2.531 8 V HA 0.871 4.991 4.120 0.000 0.000 0.301 8 V C 0.103 176.243 176.094 0.076 0.000 1.034 8 V CA -0.363 61.991 62.300 0.090 0.000 0.865 8 V CB 1.592 33.467 31.823 0.086 0.000 0.995 8 V HN 1.065 nan 8.190 nan 0.000 0.424 9 A N 6.630 129.488 122.820 0.063 0.000 2.276 9 A HA 0.788 5.108 4.320 0.000 0.000 0.300 9 A C -0.632 177.004 177.584 0.087 0.000 1.235 9 A CA -0.389 51.678 52.037 0.050 0.000 0.867 9 A CB 0.953 19.969 19.000 0.026 0.000 1.137 9 A HN 1.130 nan 8.150 nan 0.000 0.527 10 V N 2.713 122.706 119.914 0.131 0.000 2.604 10 V HA 0.283 4.403 4.120 0.000 0.000 0.305 10 V C 0.545 176.794 176.094 0.259 0.000 1.043 10 V CA -0.346 62.064 62.300 0.183 0.000 0.888 10 V CB 1.776 33.731 31.823 0.220 0.000 0.995 10 V HN 1.045 nan 8.190 nan 0.000 0.429 11 D N 2.762 123.287 120.400 0.208 0.000 2.584 11 D HA 0.185 4.825 4.640 0.000 0.000 0.254 11 D C 0.557 176.938 176.300 0.136 0.000 1.085 11 D CA 1.160 55.306 54.000 0.243 0.000 0.971 11 D CB 0.611 41.494 40.800 0.139 0.000 1.103 11 D HN 0.562 nan 8.370 nan 0.000 0.453 12 K N -0.529 119.905 120.400 0.055 0.000 2.409 12 K HA 0.383 4.703 4.320 0.000 0.000 0.252 12 K C -0.727 175.788 176.600 -0.140 0.000 1.036 12 K CA -0.844 55.407 56.287 -0.060 0.000 0.871 12 K CB 2.125 34.584 32.500 -0.068 0.000 1.374 12 K HN -0.187 nan 8.250 nan 0.000 0.459 13 K N 1.730 121.906 120.400 -0.373 0.000 2.349 13 K HA 0.162 4.482 4.320 0.000 0.000 0.288 13 K C -0.369 176.029 176.600 -0.337 0.000 1.058 13 K CA 0.075 55.920 56.287 -0.738 0.000 0.953 13 K CB 0.788 32.645 32.500 -1.070 0.000 0.997 13 K HN 0.722 nan 8.250 nan 0.000 0.477 14 S N 0.198 115.814 115.700 -0.139 0.000 2.636 14 S HA 0.099 4.569 4.470 0.000 0.000 0.268 14 S C 0.444 175.101 174.600 0.096 0.000 1.159 14 S CA -0.787 57.400 58.200 -0.020 0.000 0.815 14 S CB 1.037 64.236 63.200 -0.002 0.000 1.130 14 S HN 0.662 nan 8.310 nan 0.000 0.471 15 D N 1.174 121.619 120.400 0.076 0.000 2.144 15 D HA -0.205 4.435 4.640 0.000 0.000 0.199 15 D C 1.614 177.980 176.300 0.110 0.000 0.984 15 D CA 1.201 55.261 54.000 0.100 0.000 0.834 15 D CB -0.401 40.437 40.800 0.064 0.000 0.955 15 D HN 0.613 nan 8.370 nan 0.000 0.465 16 R N 0.759 121.311 120.500 0.086 0.000 2.081 16 R HA -0.042 4.298 4.340 0.000 0.000 0.235 16 R C 2.400 178.770 176.300 0.116 0.000 1.131 16 R CA 1.515 57.664 56.100 0.081 0.000 0.960 16 R CB -0.374 29.960 30.300 0.057 0.000 0.856 16 R HN 0.200 nan 8.270 nan 0.000 0.436 17 A N 0.808 123.726 122.820 0.164 0.000 1.940 17 A HA -0.230 4.090 4.320 0.000 0.000 0.219 17 A C 2.007 179.741 177.584 0.249 0.000 1.176 17 A CA 1.733 53.910 52.037 0.233 0.000 0.631 17 A CB -0.581 18.616 19.000 0.329 0.000 0.814 17 A HN 0.603 nan 8.150 nan 0.000 0.446 18 E N -0.347 120.037 120.200 0.307 0.000 2.085 18 E HA -0.216 4.134 4.350 0.000 0.000 0.194 18 E C 2.268 178.918 176.600 0.083 0.000 0.994 18 E CA 1.265 57.761 56.400 0.160 0.000 0.801 18 E CB -0.075 29.751 29.700 0.210 0.000 0.743 18 E HN 0.613 nan 8.360 nan 0.000 0.453 19 R N -0.203 120.358 120.500 0.101 0.000 2.092 19 R HA -0.082 4.258 4.340 0.000 0.000 0.231 19 R C 2.450 178.813 176.300 0.105 0.000 1.119 19 R CA 1.131 57.285 56.100 0.091 0.000 0.970 19 R CB -0.234 30.112 30.300 0.077 0.000 0.864 19 R HN 0.117 nan 8.270 nan 0.000 0.440 20 V N 1.710 121.678 119.914 0.089 0.000 2.332 20 V HA -0.254 3.866 4.120 0.000 0.000 0.248 20 V C 2.284 178.443 176.094 0.108 0.000 1.055 20 V CA 1.748 64.101 62.300 0.087 0.000 1.038 20 V CB -0.377 31.493 31.823 0.078 0.000 0.651 20 V HN 0.269 nan 8.190 nan 0.000 0.450 21 L N -0.805 120.456 121.223 0.064 0.000 2.072 21 L HA -0.089 4.251 4.340 0.000 0.000 0.205 21 L C 2.820 179.701 176.870 0.018 0.000 1.079 21 L CA 1.286 56.134 54.840 0.013 0.000 0.752 21 L CB -0.611 41.386 42.059 -0.102 0.000 0.906 21 L HN 0.203 nan 8.230 nan 0.000 0.436 22 R N -0.544 119.970 120.500 0.024 0.000 2.096 22 R HA -0.177 4.163 4.340 0.000 0.000 0.235 22 R C 2.219 178.555 176.300 0.060 0.000 1.127 22 R CA 1.498 57.610 56.100 0.020 0.000 0.968 22 R CB -0.912 29.401 30.300 0.021 0.000 0.861 22 R HN 0.275 nan 8.270 nan 0.000 0.440 23 F N 1.619 121.561 119.950 -0.014 0.000 2.163 23 F HA -0.047 4.480 4.527 0.000 0.000 0.297 23 F C 2.396 178.188 175.800 -0.013 0.000 1.094 23 F CA 1.097 59.092 58.000 -0.009 0.000 1.290 23 F CB -0.331 38.670 39.000 0.002 0.000 1.017 23 F HN 0.017 nan 8.300 nan 0.000 0.483 24 A N 0.422 123.387 122.820 0.242 0.000 1.917 24 A HA -0.165 4.155 4.320 0.000 0.000 0.219 24 A C 2.395 179.981 177.584 0.004 0.000 1.182 24 A CA 1.988 54.097 52.037 0.120 0.000 0.633 24 A CB -1.566 17.493 19.000 0.099 0.000 0.819 24 A HN 0.489 nan 8.150 nan 0.000 0.448 25 A N -0.316 122.493 122.820 -0.019 0.000 1.898 25 A HA -0.170 4.150 4.320 0.000 0.000 0.216 25 A C 2.063 179.591 177.584 -0.092 0.000 1.181 25 A CA 1.789 53.795 52.037 -0.053 0.000 0.620 25 A CB -0.516 18.452 19.000 -0.053 0.000 0.819 25 A HN 0.727 nan 8.150 nan 0.000 0.442 26 E N -0.327 119.789 120.200 -0.141 0.000 2.106 26 E HA -0.200 4.150 4.350 0.000 0.000 0.192 26 E C 1.694 178.165 176.600 -0.215 0.000 0.984 26 E CA 1.076 57.360 56.400 -0.192 0.000 0.806 26 E CB -0.162 29.378 29.700 -0.266 0.000 0.750 26 E HN 0.557 nan 8.360 nan 0.000 0.458 27 E N 0.257 120.311 120.200 -0.244 0.000 2.153 27 E HA -0.180 4.170 4.350 0.000 0.000 0.194 27 E C 1.878 178.409 176.600 -0.114 0.000 0.988 27 E CA 1.107 57.405 56.400 -0.171 0.000 0.811 27 E CB -0.058 29.591 29.700 -0.086 0.000 0.746 27 E HN 0.418 nan 8.360 nan 0.000 0.466 28 A N 1.064 123.821 122.820 -0.104 0.000 1.903 28 A HA -0.067 4.253 4.320 0.000 0.000 0.213 28 A C 2.154 179.675 177.584 -0.104 0.000 1.185 28 A CA 0.585 52.558 52.037 -0.108 0.000 0.628 28 A CB -0.257 18.687 19.000 -0.094 0.000 0.830 28 A HN 0.043 nan 8.150 nan 0.000 0.446 29 R N -0.346 120.101 120.500 -0.089 0.000 2.115 29 R HA -0.168 4.172 4.340 0.000 0.000 0.239 29 R C 2.070 178.328 176.300 -0.071 0.000 1.133 29 R CA 1.878 57.934 56.100 -0.074 0.000 0.935 29 R CB -0.829 29.428 30.300 -0.072 0.000 0.853 29 R HN 0.522 nan 8.270 nan 0.000 0.433 30 L N 0.024 121.197 121.223 -0.084 0.000 2.089 30 L HA -0.256 4.084 4.340 0.000 0.000 0.213 30 L C 2.362 179.200 176.870 -0.052 0.000 1.079 30 L CA 1.662 56.460 54.840 -0.070 0.000 0.758 30 L CB -0.296 41.712 42.059 -0.086 0.000 0.891 30 L HN 0.256 nan 8.230 nan 0.000 0.433 31 R N -1.001 119.460 120.500 -0.065 0.000 2.282 31 R HA 0.178 4.518 4.340 0.000 0.000 0.195 31 R C 1.058 177.326 176.300 -0.053 0.000 0.909 31 R CA 0.558 56.626 56.100 -0.054 0.000 1.039 31 R CB 0.484 30.738 30.300 -0.076 0.000 1.015 31 R HN 0.365 nan 8.270 nan 0.000 0.513 32 G N 1.836 110.589 108.800 -0.079 0.000 2.248 32 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 32 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 32 G C -0.069 174.672 174.900 -0.266 0.000 1.082 32 G CA 0.303 45.365 45.100 -0.064 0.000 0.863 32 G HN 0.278 nan 8.290 nan 0.000 0.495 33 V N -3.553 116.128 119.914 -0.387 0.000 3.102 33 V HA 1.009 5.130 4.120 0.000 0.000 0.312 33 V C -2.362 173.524 176.094 -0.346 0.000 1.135 33 V CA -2.361 59.530 62.300 -0.682 0.000 1.022 33 V CB 2.426 33.840 31.823 -0.681 0.000 1.056 33 V HN 0.151 nan 8.190 nan 0.000 0.436 34 P HA 0.422 nan 4.420 nan 0.000 0.278 34 P C -0.800 176.442 177.300 -0.097 0.000 1.258 34 P CA -0.400 62.643 63.100 -0.095 0.000 0.811 34 P CB 1.431 33.171 31.700 0.066 0.000 1.063 35 V N 2.464 122.400 119.914 0.037 0.000 2.394 35 V HA 0.172 4.292 4.120 0.000 0.000 0.282 35 V C -0.359 175.946 176.094 0.352 0.000 1.031 35 V CA -0.364 61.989 62.300 0.087 0.000 0.881 35 V CB -0.003 31.860 31.823 0.065 0.000 0.982 35 V HN 0.367 nan 8.190 nan 0.000 0.451 36 Y N 3.823 124.196 120.300 0.121 0.000 2.385 36 Y HA 0.427 4.977 4.550 0.000 0.000 0.341 36 Y C 0.258 176.249 175.900 0.151 0.000 0.965 36 Y CA -1.276 56.954 58.100 0.216 0.000 1.180 36 Y CB 1.492 40.105 38.460 0.255 0.000 1.139 36 Y HN 0.361 nan 8.280 nan 0.000 0.502 37 V N 5.848 125.925 119.914 0.273 0.000 2.432 37 V HA 0.370 4.490 4.120 0.000 0.000 0.271 37 V C 0.132 176.272 176.094 0.077 0.000 1.046 37 V CA -0.700 61.686 62.300 0.143 0.000 0.945 37 V CB 0.844 32.729 31.823 0.103 0.000 0.992 37 V HN 0.505 nan 8.190 nan 0.000 0.471 38 V N 2.395 122.305 119.914 -0.008 0.000 2.715 38 V HA 0.787 4.907 4.120 0.000 0.000 0.310 38 V C -0.784 175.312 176.094 0.004 0.000 1.054 38 V CA -0.698 61.528 62.300 -0.124 0.000 0.928 38 V CB 1.751 33.320 31.823 -0.424 0.000 1.007 38 V HN 0.947 nan 8.190 nan 0.000 0.437 39 H N 1.943 120.966 119.070 -0.079 0.000 2.771 39 H HA 0.708 5.264 4.556 0.000 0.000 0.361 39 H C -0.844 174.453 175.328 -0.051 0.000 1.108 39 H CA 0.172 56.196 56.048 -0.040 0.000 1.201 39 H CB 2.115 31.873 29.762 -0.007 0.000 1.681 39 H HN 1.061 nan 8.280 nan 0.000 0.534 40 S N 5.452 120.840 115.700 -0.521 0.000 2.451 40 S HA 0.554 5.024 4.470 0.000 0.000 0.301 40 S C -1.236 173.228 174.600 -0.227 0.000 1.116 40 S CA -0.736 57.303 58.200 -0.268 0.000 1.093 40 S CB 0.203 63.282 63.200 -0.200 0.000 1.017 40 S HN 0.563 nan 8.310 nan 0.000 0.482 41 L N 6.404 127.600 121.223 -0.046 0.000 2.342 41 L HA 0.509 4.849 4.340 0.000 0.000 0.271 41 L C -1.386 175.483 176.870 -0.003 0.000 1.008 41 L CA -2.415 52.428 54.840 0.005 0.000 0.818 41 L CB 2.332 44.431 42.059 0.065 0.000 1.296 41 L HN 0.505 nan 8.230 nan 0.000 0.427 42 P HA -0.092 nan 4.420 nan 0.000 0.214 42 P C 0.771 178.075 177.300 0.007 0.000 1.162 42 P CA 1.662 64.762 63.100 -0.000 0.000 0.879 42 P CB 0.416 32.117 31.700 0.001 0.000 0.786 43 G N -1.019 107.788 108.800 0.012 0.000 2.167 43 G HA2 -0.055 3.905 3.960 0.000 0.000 0.194 43 G HA3 -0.055 3.905 3.960 0.000 0.000 0.194 43 G C 0.477 175.384 174.900 0.011 0.000 1.027 43 G CA -0.231 44.877 45.100 0.014 0.000 0.717 43 G HN 0.709 nan 8.290 nan 0.000 0.501 44 G N -0.521 108.285 108.800 0.010 0.000 2.714 44 G HA2 0.577 4.537 3.960 0.000 0.000 0.197 44 G HA3 0.577 4.537 3.960 0.000 0.000 0.197 44 G C 1.428 176.333 174.900 0.008 0.000 1.449 44 G CA 0.224 45.328 45.100 0.008 0.000 1.065 44 G HN 1.181 nan 8.290 nan 0.000 0.575 45 G N -1.162 107.642 108.800 0.006 0.000 2.679 45 G HA2 -0.061 3.899 3.960 0.000 0.000 0.212 45 G HA3 -0.061 3.899 3.960 0.000 0.000 0.212 45 G C 1.532 176.436 174.900 0.006 0.000 1.137 45 G CA 0.325 45.429 45.100 0.006 0.000 0.787 45 G HN 0.441 nan 8.290 nan 0.000 0.534 46 R N -0.132 120.372 120.500 0.007 0.000 2.313 46 R HA 0.075 4.415 4.340 0.000 0.000 0.199 46 R C -0.006 176.300 176.300 0.010 0.000 0.958 46 R CA 0.311 56.415 56.100 0.007 0.000 1.047 46 R CB 0.090 30.394 30.300 0.007 0.000 0.955 46 R HN 0.166 nan 8.270 nan 0.000 0.481 47 T N 1.179 115.740 114.554 0.012 0.000 2.795 47 T HA 0.224 4.574 4.350 0.000 0.000 0.282 47 T C -0.535 174.172 174.700 0.011 0.000 0.980 47 T CA -0.558 61.551 62.100 0.015 0.000 1.012 47 T CB 1.633 70.513 68.868 0.020 0.000 0.936 47 T HN 0.177 nan 8.240 nan 0.000 0.457 48 K N 1.949 122.355 120.400 0.010 0.000 2.258 48 K HA 0.506 4.826 4.320 0.000 0.000 0.236 48 K C 0.233 176.834 176.600 0.003 0.000 1.008 48 K CA -0.588 55.702 56.287 0.005 0.000 0.869 48 K CB 0.870 33.372 32.500 0.003 0.000 1.171 48 K HN 0.128 nan 8.250 nan 0.000 0.447 49 D N 0.861 121.260 120.400 -0.000 0.000 2.160 49 D HA -0.276 4.364 4.640 0.000 0.000 0.189 49 D C 1.417 177.711 176.300 -0.008 0.000 1.003 49 D CA 2.283 56.281 54.000 -0.004 0.000 0.846 49 D CB -0.075 40.722 40.800 -0.005 0.000 0.949 49 D HN 0.830 nan 8.370 nan 0.000 0.446 50 E N 0.202 120.395 120.200 -0.011 0.000 2.150 50 E HA -0.180 4.170 4.350 0.000 0.000 0.193 50 E C 1.327 177.914 176.600 -0.022 0.000 0.985 50 E CA 1.108 57.497 56.400 -0.018 0.000 0.814 50 E CB 0.123 29.812 29.700 -0.019 0.000 0.752 50 E HN 0.158 nan 8.360 nan 0.000 0.466 51 D N 0.922 121.316 120.400 -0.011 0.000 2.106 51 D HA -0.200 4.440 4.640 0.000 0.000 0.191 51 D C 1.929 178.221 176.300 -0.013 0.000 0.997 51 D CA 0.976 54.974 54.000 -0.005 0.000 0.834 51 D CB -0.188 40.622 40.800 0.017 0.000 0.956 51 D HN 0.271 nan 8.370 nan 0.000 0.448 52 I N 1.139 121.706 120.570 -0.005 0.000 2.226 52 I HA -0.200 3.970 4.170 0.000 0.000 0.245 52 I C 2.355 178.457 176.117 -0.026 0.000 1.100 52 I CA 0.604 61.901 61.300 -0.006 0.000 1.374 52 I CB -0.783 37.217 38.000 0.000 0.000 1.057 52 I HN 0.002 nan 8.210 nan 0.000 0.413 53 I N 0.549 121.102 120.570 -0.028 0.000 2.163 53 I HA -0.280 3.890 4.170 0.000 0.000 0.243 53 I C 2.542 178.626 176.117 -0.055 0.000 1.085 53 I CA 1.383 62.663 61.300 -0.034 0.000 1.347 53 I CB -1.279 36.704 38.000 -0.029 0.000 1.044 53 I HN 0.364 nan 8.210 nan 0.000 0.408 54 E N 0.591 120.749 120.200 -0.071 0.000 2.072 54 E HA -0.181 4.169 4.350 0.000 0.000 0.191 54 E C 2.313 178.820 176.600 -0.156 0.000 0.985 54 E CA 1.237 57.574 56.400 -0.104 0.000 0.801 54 E CB 0.073 29.712 29.700 -0.102 0.000 0.750 54 E HN 0.430 nan 8.360 nan 0.000 0.452 55 A N 1.159 123.863 122.820 -0.193 0.000 1.883 55 A HA -0.240 4.080 4.320 0.000 0.000 0.217 55 A C 2.099 179.588 177.584 -0.159 0.000 1.186 55 A CA 1.976 53.820 52.037 -0.322 0.000 0.624 55 A CB -0.426 18.416 19.000 -0.262 0.000 0.822 55 A HN 0.089 nan 8.150 nan 0.000 0.444 56 K N -0.308 120.044 120.400 -0.079 0.000 2.097 56 K HA -0.148 4.172 4.320 0.000 0.000 0.205 56 K C 1.977 178.569 176.600 -0.015 0.000 1.050 56 K CA 1.601 57.867 56.287 -0.034 0.000 0.938 56 K CB -0.137 32.349 32.500 -0.023 0.000 0.718 56 K HN 0.456 nan 8.250 nan 0.000 0.442 57 E N -0.273 119.910 120.200 -0.029 0.000 2.077 57 E HA -0.137 4.213 4.350 0.000 0.000 0.193 57 E C 1.550 178.171 176.600 0.036 0.000 0.989 57 E CA 2.069 58.465 56.400 -0.005 0.000 0.800 57 E CB -0.538 29.135 29.700 -0.044 0.000 0.746 57 E HN 0.273 nan 8.360 nan 0.000 0.452 58 T N 0.884 115.427 114.554 -0.018 0.000 2.708 58 T HA -0.107 4.243 4.350 0.000 0.000 0.266 58 T C 1.846 176.675 174.700 0.214 0.000 1.037 58 T CA 1.483 63.619 62.100 0.061 0.000 1.146 58 T CB -0.295 68.531 68.868 -0.071 0.000 0.865 58 T HN 0.129 nan 8.240 nan 0.000 0.435 59 L N 0.773 122.055 121.223 0.098 0.000 2.093 59 L HA -0.081 4.259 4.340 0.000 0.000 0.208 59 L C 2.877 179.808 176.870 0.102 0.000 1.085 59 L CA 1.130 56.030 54.840 0.100 0.000 0.755 59 L CB -0.558 41.528 42.059 0.046 0.000 0.904 59 L HN 0.290 nan 8.230 nan 0.000 0.435 60 S N -0.584 115.176 115.700 0.099 0.000 2.368 60 S HA -0.256 4.214 4.470 0.000 0.000 0.224 60 S C 1.791 176.469 174.600 0.130 0.000 1.029 60 S CA 1.179 59.429 58.200 0.084 0.000 0.988 60 S CB -0.463 62.777 63.200 0.067 0.000 0.838 60 S HN 0.537 nan 8.310 nan 0.000 0.462 61 W N 2.265 123.555 121.300 -0.016 0.000 2.335 61 W HA -0.128 4.532 4.660 -0.000 0.000 0.311 61 W C 2.393 178.913 176.519 0.001 0.000 1.213 61 W CA 2.054 59.394 57.345 -0.009 0.000 1.274 61 W CB -0.939 28.513 29.460 -0.013 0.000 1.148 61 W HN 0.353 nan 8.180 nan 0.000 0.498 62 A N -0.121 122.689 122.820 -0.017 0.000 1.877 62 A HA -0.164 4.156 4.320 0.000 0.000 0.216 62 A C 2.060 179.515 177.584 -0.215 0.000 1.186 62 A CA 2.324 54.185 52.037 -0.293 0.000 0.620 62 A CB -1.282 17.730 19.000 0.020 0.000 0.822 62 A HN 0.213 nan 8.150 nan 0.000 0.443 63 V N 1.219 121.087 119.914 -0.077 0.000 2.392 63 V HA -0.264 3.856 4.120 0.000 0.000 0.249 63 V C 3.008 179.046 176.094 -0.093 0.000 1.059 63 V CA 2.412 64.678 62.300 -0.057 0.000 1.051 63 V CB -0.906 30.909 31.823 -0.013 0.000 0.658 63 V HN 0.829 nan 8.190 nan 0.000 0.455 64 S N -0.083 115.549 115.700 -0.114 0.000 2.399 64 S HA -0.167 4.303 4.470 0.000 0.000 0.231 64 S C 1.926 176.426 174.600 -0.167 0.000 1.022 64 S CA 1.624 59.756 58.200 -0.113 0.000 0.983 64 S CB -0.639 62.511 63.200 -0.083 0.000 0.803 64 S HN 0.536 nan 8.310 nan 0.000 0.480 65 I N 1.322 121.718 120.570 -0.290 0.000 2.179 65 I HA -0.150 4.020 4.170 0.000 0.000 0.242 65 I C 2.379 178.393 176.117 -0.173 0.000 1.088 65 I CA 1.305 62.433 61.300 -0.287 0.000 1.357 65 I CB -0.443 37.267 38.000 -0.482 0.000 1.051 65 I HN 0.241 nan 8.210 nan 0.000 0.409 66 I N 0.475 120.956 120.570 -0.148 0.000 2.118 66 I HA -0.356 3.814 4.170 0.000 0.000 0.241 66 I C 2.682 178.761 176.117 -0.063 0.000 1.070 66 I CA 1.760 63.010 61.300 -0.083 0.000 1.327 66 I CB -0.413 37.557 38.000 -0.050 0.000 1.034 66 I HN 0.117 nan 8.210 nan 0.000 0.405 67 R N 0.402 120.866 120.500 -0.059 0.000 2.075 67 R HA -0.143 4.197 4.340 0.000 0.000 0.232 67 R C 2.282 178.555 176.300 -0.044 0.000 1.126 67 R CA 1.165 57.240 56.100 -0.041 0.000 0.963 67 R CB -0.351 29.930 30.300 -0.033 0.000 0.858 67 R HN 0.325 nan 8.270 nan 0.000 0.435 68 K N 0.615 120.980 120.400 -0.058 0.000 2.160 68 K HA -0.153 4.167 4.320 0.000 0.000 0.206 68 K C 1.535 178.107 176.600 -0.047 0.000 1.047 68 K CA 1.093 57.349 56.287 -0.052 0.000 0.930 68 K CB 0.060 32.520 32.500 -0.066 0.000 0.720 68 K HN 0.154 nan 8.250 nan 0.000 0.450 69 E N -0.415 119.753 120.200 -0.055 0.000 2.502 69 E HA -0.008 4.342 4.350 0.000 0.000 0.194 69 E C 0.676 177.250 176.600 -0.043 0.000 1.062 69 E CA 0.482 56.852 56.400 -0.050 0.000 0.867 69 E CB 0.442 30.107 29.700 -0.058 0.000 0.888 69 E HN 0.478 nan 8.360 nan 0.000 0.510 70 G N 1.327 110.105 108.800 -0.037 0.000 2.225 70 G HA2 -0.238 3.722 3.960 0.000 0.000 0.264 70 G HA3 -0.238 3.722 3.960 0.000 0.000 0.264 70 G C 0.193 175.074 174.900 -0.031 0.000 1.060 70 G CA 0.375 45.458 45.100 -0.029 0.000 0.833 70 G HN 0.467 nan 8.290 nan 0.000 0.498 71 A N -0.621 122.179 122.820 -0.033 0.000 2.356 71 A HA 0.850 5.170 4.320 0.000 0.000 0.323 71 A C 0.102 177.677 177.584 -0.014 0.000 1.119 71 A CA -0.559 51.459 52.037 -0.031 0.000 0.790 71 A CB 1.013 19.989 19.000 -0.039 0.000 1.273 71 A HN 0.495 nan 8.150 nan 0.000 0.452 72 E N 0.203 120.401 120.200 -0.004 0.000 2.313 72 E HA 0.504 4.854 4.350 0.000 0.000 0.276 72 E C 0.130 176.760 176.600 0.049 0.000 1.031 72 E CA -0.193 56.221 56.400 0.023 0.000 0.857 72 E CB 1.400 31.122 29.700 0.037 0.000 1.040 72 E HN 0.749 nan 8.360 nan 0.000 0.408 73 G N 2.070 110.908 108.800 0.063 0.000 2.682 73 G HA2 0.428 4.388 3.960 0.000 0.000 0.300 73 G HA3 0.428 4.388 3.960 0.000 0.000 0.300 73 G C -1.098 173.860 174.900 0.098 0.000 1.391 73 G CA -0.605 44.554 45.100 0.099 0.000 0.990 73 G HN 0.437 nan 8.290 nan 0.000 0.501 74 E N 0.316 120.607 120.200 0.151 0.000 2.256 74 E HA 0.345 4.695 4.350 0.000 0.000 0.267 74 E C -0.587 176.024 176.600 0.017 0.000 0.892 74 E CA -0.737 55.681 56.400 0.030 0.000 0.775 74 E CB 2.444 32.113 29.700 -0.052 0.000 1.207 74 E HN 0.701 nan 8.360 nan 0.000 0.420 75 E N 2.024 122.155 120.200 -0.115 0.000 2.277 75 E HA 0.388 4.738 4.350 0.000 0.000 0.274 75 E C -0.569 175.841 176.600 -0.317 0.000 1.022 75 E CA -0.648 55.692 56.400 -0.099 0.000 0.853 75 E CB 1.332 30.997 29.700 -0.058 0.000 1.086 75 E HN 0.418 nan 8.360 nan 0.000 0.397 76 H N 1.804 120.820 119.070 -0.090 0.000 3.108 76 H HA 0.177 4.733 4.556 0.000 0.000 0.301 76 H C -1.243 174.005 175.328 -0.133 0.000 1.139 76 H CA -0.758 55.209 56.048 -0.136 0.000 1.552 76 H CB 1.198 30.807 29.762 -0.254 0.000 1.663 76 H HN 0.386 nan 8.280 nan 0.000 0.517 77 L N 4.320 125.542 121.223 -0.002 0.000 2.331 77 L HA 0.308 4.648 4.340 0.000 0.000 0.278 77 L C -0.832 176.046 176.870 0.012 0.000 1.106 77 L CA -0.195 54.657 54.840 0.021 0.000 0.824 77 L CB 0.425 42.500 42.059 0.026 0.000 1.142 77 L HN 0.424 nan 8.230 nan 0.000 0.443 78 L N 6.427 127.646 121.223 -0.007 0.000 2.280 78 L HA 0.508 4.848 4.340 0.000 0.000 0.287 78 L C -0.847 176.029 176.870 0.010 0.000 1.023 78 L CA -0.760 54.079 54.840 -0.003 0.000 0.819 78 L CB 1.496 43.530 42.059 -0.043 0.000 1.212 78 L HN 0.311 nan 8.230 nan 0.000 0.420 79 V N 4.270 124.199 119.914 0.024 0.000 2.305 79 V HA 0.408 4.528 4.120 0.000 0.000 0.275 79 V C 0.496 176.605 176.094 0.025 0.000 1.020 79 V CA -0.379 61.934 62.300 0.022 0.000 0.811 79 V CB 0.892 32.730 31.823 0.025 0.000 1.031 79 V HN 0.790 nan 8.190 nan 0.000 0.439 80 R N 2.558 123.071 120.500 0.022 0.000 2.549 80 R HA 0.335 4.675 4.340 0.000 0.000 0.399 80 R C 1.315 177.627 176.300 0.020 0.000 0.964 80 R CA 0.254 56.370 56.100 0.027 0.000 1.173 80 R CB 1.448 31.772 30.300 0.040 0.000 1.535 80 R HN 0.899 nan 8.270 nan 0.000 0.551 81 G N 2.255 111.063 108.800 0.014 0.000 2.153 81 G HA2 -0.321 3.639 3.960 0.000 0.000 0.252 81 G HA3 -0.321 3.639 3.960 0.000 0.000 0.252 81 G C -0.069 174.835 174.900 0.007 0.000 0.994 81 G CA 0.552 45.658 45.100 0.010 0.000 0.698 81 G HN 0.232 nan 8.290 nan 0.000 0.521 82 K N -0.158 120.245 120.400 0.005 0.000 2.238 82 K HA 0.559 4.879 4.320 0.000 0.000 0.239 82 K C -0.086 176.509 176.600 -0.008 0.000 0.987 82 K CA -1.049 55.239 56.287 0.002 0.000 0.857 82 K CB 1.224 33.728 32.500 0.007 0.000 1.154 82 K HN 0.057 nan 8.250 nan 0.000 0.439 83 E N 1.374 121.567 120.200 -0.010 0.000 2.373 83 E HA 0.062 4.412 4.350 0.000 0.000 0.263 83 E C -1.903 174.679 176.600 -0.029 0.000 1.073 83 E CA -2.055 54.333 56.400 -0.019 0.000 0.894 83 E CB 0.381 30.072 29.700 -0.015 0.000 1.008 83 E HN 0.293 nan 8.360 nan 0.000 0.420 84 P HA -0.132 nan 4.420 nan 0.000 0.215 84 P C -1.475 175.797 177.300 -0.047 0.000 1.157 84 P CA 1.690 64.748 63.100 -0.071 0.000 0.874 84 P CB -0.737 30.903 31.700 -0.099 0.000 0.790 85 P HA -0.154 nan 4.420 nan 0.000 0.215 85 P C 1.222 178.514 177.300 -0.013 0.000 1.153 85 P CA 1.549 64.633 63.100 -0.027 0.000 0.853 85 P CB -0.414 31.267 31.700 -0.032 0.000 0.788 86 D N -0.731 119.663 120.400 -0.010 0.000 2.144 86 D HA -0.154 4.486 4.640 0.000 0.000 0.200 86 D C 1.704 178.015 176.300 0.018 0.000 0.978 86 D CA 1.102 55.103 54.000 0.002 0.000 0.833 86 D CB -0.718 40.083 40.800 0.001 0.000 0.961 86 D HN 0.091 nan 8.370 nan 0.000 0.470 87 D N 0.446 120.853 120.400 0.011 0.000 2.104 87 D HA -0.093 4.547 4.640 0.000 0.000 0.194 87 D C 2.250 178.588 176.300 0.064 0.000 0.994 87 D CA 0.550 54.567 54.000 0.028 0.000 0.830 87 D CB -0.173 40.621 40.800 -0.009 0.000 0.959 87 D HN 0.197 nan 8.370 nan 0.000 0.452 88 I N -0.395 120.194 120.570 0.032 0.000 2.202 88 I HA -0.215 3.955 4.170 0.000 0.000 0.242 88 I C 2.492 178.678 176.117 0.115 0.000 1.091 88 I CA 0.446 61.784 61.300 0.063 0.000 1.368 88 I CB -0.090 37.918 38.000 0.013 0.000 1.058 88 I HN -0.084 nan 8.210 nan 0.000 0.410 89 V N 0.835 120.787 119.914 0.063 0.000 2.407 89 V HA -0.289 3.831 4.120 0.000 0.000 0.248 89 V C 1.998 178.129 176.094 0.061 0.000 1.055 89 V CA 1.983 64.314 62.300 0.051 0.000 1.049 89 V CB -0.635 31.199 31.823 0.019 0.000 0.662 89 V HN 0.408 nan 8.190 nan 0.000 0.455 90 D N -0.638 119.804 120.400 0.071 0.000 2.117 90 D HA -0.160 4.480 4.640 0.000 0.000 0.198 90 D C 1.854 178.205 176.300 0.085 0.000 0.982 90 D CA 1.156 55.194 54.000 0.064 0.000 0.828 90 D CB -0.362 40.474 40.800 0.059 0.000 0.967 90 D HN 0.444 nan 8.370 nan 0.000 0.464 91 F N 1.948 121.897 119.950 -0.003 0.000 2.095 91 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 91 F C 2.223 178.023 175.800 -0.001 0.000 1.104 91 F CA 1.759 59.758 58.000 -0.001 0.000 1.232 91 F CB -0.385 38.614 39.000 -0.001 0.000 0.987 91 F HN -0.048 nan 8.300 nan 0.000 0.475 92 A N 0.189 123.083 122.820 0.123 0.000 1.892 92 A HA -0.270 4.050 4.320 0.000 0.000 0.218 92 A C 2.006 179.534 177.584 -0.095 0.000 1.188 92 A CA 2.280 54.318 52.037 0.003 0.000 0.631 92 A CB -1.184 17.855 19.000 0.065 0.000 0.822 92 A HN 0.502 nan 8.150 nan 0.000 0.447 93 D N -0.601 119.763 120.400 -0.059 0.000 2.144 93 D HA -0.096 4.544 4.640 0.000 0.000 0.200 93 D C 1.927 178.163 176.300 -0.107 0.000 0.978 93 D CA 1.428 55.389 54.000 -0.066 0.000 0.833 93 D CB -0.418 40.362 40.800 -0.034 0.000 0.961 93 D HN 0.669 nan 8.370 nan 0.000 0.470 94 E N 0.064 120.174 120.200 -0.150 0.000 2.110 94 E HA -0.118 4.232 4.350 0.000 0.000 0.193 94 E C 1.961 178.431 176.600 -0.215 0.000 0.988 94 E CA 0.915 57.214 56.400 -0.169 0.000 0.804 94 E CB 0.175 29.768 29.700 -0.177 0.000 0.745 94 E HN 0.254 nan 8.360 nan 0.000 0.458 95 V N -1.969 117.743 119.914 -0.337 0.000 3.596 95 V HA 0.116 4.236 4.120 0.000 0.000 0.289 95 V C 0.069 176.056 176.094 -0.179 0.000 1.336 95 V CA 0.227 62.361 62.300 -0.276 0.000 1.137 95 V CB -0.072 31.505 31.823 -0.410 0.000 0.966 95 V HN 0.099 nan 8.190 nan 0.000 0.428 96 D N 0.996 121.312 120.400 -0.141 0.000 2.699 96 D HA -0.167 4.473 4.640 0.000 0.000 0.239 96 D C 0.493 176.733 176.300 -0.101 0.000 1.136 96 D CA 0.913 54.858 54.000 -0.093 0.000 0.668 96 D CB -1.092 39.672 40.800 -0.061 0.000 1.060 96 D HN 1.150 nan 8.370 nan 0.000 0.429 97 A N 0.433 123.184 122.820 -0.116 0.000 2.483 97 A HA 0.315 4.635 4.320 0.000 0.000 0.238 97 A C 1.940 179.481 177.584 -0.071 0.000 1.070 97 A CA 0.105 52.075 52.037 -0.112 0.000 0.770 97 A CB 0.291 19.248 19.000 -0.071 0.000 1.008 97 A HN 0.413 nan 8.150 nan 0.000 0.497 98 I N 0.529 121.054 120.570 -0.075 0.000 2.439 98 I HA 0.052 4.222 4.170 0.000 0.000 0.251 98 I C 1.226 177.330 176.117 -0.022 0.000 1.139 98 I CA 1.649 62.923 61.300 -0.043 0.000 1.438 98 I CB -0.237 37.734 38.000 -0.049 0.000 1.085 98 I HN 0.757 nan 8.210 nan 0.000 0.427 99 A N 0.088 122.897 122.820 -0.019 0.000 2.566 99 A HA 0.681 5.001 4.320 0.000 0.000 0.290 99 A C -1.282 176.313 177.584 0.019 0.000 1.071 99 A CA -0.569 51.472 52.037 0.007 0.000 0.658 99 A CB 0.925 19.940 19.000 0.026 0.000 1.285 99 A HN 0.015 nan 8.150 nan 0.000 0.427 100 I N 0.849 121.438 120.570 0.031 0.000 2.441 100 I HA 0.547 4.717 4.170 0.000 0.000 0.295 100 I C -0.735 175.409 176.117 0.046 0.000 0.994 100 I CA -1.046 60.282 61.300 0.046 0.000 1.144 100 I CB 1.878 39.904 38.000 0.043 0.000 1.314 100 I HN 0.338 nan 8.210 nan 0.000 0.445 101 V N 7.087 127.036 119.914 0.058 0.000 2.555 101 V HA 0.564 4.684 4.120 0.000 0.000 0.302 101 V C -0.342 175.777 176.094 0.042 0.000 1.038 101 V CA -0.626 61.704 62.300 0.050 0.000 0.887 101 V CB 2.264 34.144 31.823 0.094 0.000 0.991 101 V HN 0.572 nan 8.190 nan 0.000 0.434 102 I N 2.001 122.583 120.570 0.021 0.000 2.827 102 I HA 0.764 4.934 4.170 0.000 0.000 0.298 102 I C 0.431 176.562 176.117 0.023 0.000 1.235 102 I CA -0.347 60.972 61.300 0.030 0.000 1.021 102 I CB 2.127 40.143 38.000 0.027 0.000 1.259 102 I HN 0.755 nan 8.210 nan 0.000 0.427 103 G N 6.651 115.475 108.800 0.040 0.000 2.432 103 G HA2 0.495 4.455 3.960 0.000 0.000 0.257 103 G HA3 0.495 4.455 3.960 0.000 0.000 0.257 103 G C -0.793 174.137 174.900 0.049 0.000 1.238 103 G CA -0.301 44.822 45.100 0.039 0.000 0.838 103 G HN 0.326 nan 8.290 nan 0.000 0.547 104 I N 1.856 122.450 120.570 0.040 0.000 2.362 104 I HA 0.324 4.494 4.170 0.000 0.000 0.289 104 I C 1.430 177.564 176.117 0.028 0.000 0.994 104 I CA -0.957 60.378 61.300 0.058 0.000 1.158 104 I CB 1.631 39.654 38.000 0.038 0.000 1.315 104 I HN 0.679 nan 8.210 nan 0.000 0.451 105 R N 3.452 123.972 120.500 0.034 0.000 2.096 105 R HA -0.130 4.210 4.340 0.000 0.000 0.235 105 R C 1.181 177.472 176.300 -0.015 0.000 1.127 105 R CA 1.214 57.322 56.100 0.014 0.000 0.968 105 R CB 0.083 30.395 30.300 0.021 0.000 0.861 105 R HN 0.606 nan 8.270 nan 0.000 0.440 106 K N -1.326 119.047 120.400 -0.045 0.000 6.888 106 K HA -0.236 4.084 4.320 0.000 0.000 0.474 106 K C -0.359 176.195 176.600 -0.076 0.000 0.356 106 K CA 1.713 57.952 56.287 -0.080 0.000 1.962 106 K CB -0.556 31.910 32.500 -0.057 0.000 0.628 106 K HN 0.144 nan 8.250 nan 0.000 0.782 107 R N 1.120 121.593 120.500 -0.045 0.000 2.628 107 R HA 0.308 4.648 4.340 0.000 0.000 0.288 107 R C -0.455 175.831 176.300 -0.023 0.000 0.980 107 R CA 0.040 56.118 56.100 -0.038 0.000 0.891 107 R CB 2.034 32.316 30.300 -0.031 0.000 1.188 107 R HN 0.379 nan 8.270 nan 0.000 0.450 108 S N 1.946 117.634 115.700 -0.021 0.000 2.624 108 S HA 0.221 4.691 4.470 0.000 0.000 0.263 108 S C -1.689 172.906 174.600 -0.010 0.000 1.287 108 S CA -1.025 57.168 58.200 -0.011 0.000 0.990 108 S CB 0.980 64.174 63.200 -0.009 0.000 0.950 108 S HN 0.341 nan 8.310 nan 0.000 0.561 109 P HA -0.114 nan 4.420 nan 0.000 0.218 109 P C 1.125 178.421 177.300 -0.007 0.000 1.150 109 P CA 1.752 64.849 63.100 -0.006 0.000 0.841 109 P CB -0.324 31.373 31.700 -0.004 0.000 0.784 110 T N -6.191 108.358 114.554 -0.008 0.000 3.186 110 T HA 0.463 4.813 4.350 0.000 0.000 0.257 110 T C 1.338 176.031 174.700 -0.011 0.000 1.029 110 T CA 0.185 62.280 62.100 -0.008 0.000 0.916 110 T CB -0.425 68.439 68.868 -0.006 0.000 1.041 110 T HN 0.236 nan 8.240 nan 0.000 0.562 111 G N 1.466 110.257 108.800 -0.014 0.000 2.176 111 G HA2 -0.233 3.727 3.960 0.000 0.000 0.253 111 G HA3 -0.233 3.727 3.960 0.000 0.000 0.253 111 G C 0.130 175.015 174.900 -0.025 0.000 0.979 111 G CA -0.233 44.855 45.100 -0.019 0.000 0.641 111 G HN 0.545 nan 8.290 nan 0.000 0.530 112 K N 0.199 120.585 120.400 -0.025 0.000 2.295 112 K HA 0.398 4.718 4.320 0.000 0.000 0.270 112 K C 0.942 177.512 176.600 -0.050 0.000 1.011 112 K CA -0.379 55.889 56.287 -0.032 0.000 0.953 112 K CB 0.708 33.194 32.500 -0.023 0.000 0.956 112 K HN 0.302 nan 8.250 nan 0.000 0.477 113 L N 4.777 125.959 121.223 -0.069 0.000 2.315 113 L HA 0.312 4.652 4.340 0.000 0.000 0.283 113 L C 0.467 177.248 176.870 -0.149 0.000 1.089 113 L CA -0.277 54.495 54.840 -0.115 0.000 0.833 113 L CB -0.072 41.908 42.059 -0.132 0.000 1.170 113 L HN 0.496 nan 8.230 nan 0.000 0.442 114 I N -1.660 118.814 120.570 -0.160 0.000 2.769 114 I HA 0.372 4.542 4.170 0.000 0.000 0.298 114 I C -0.151 175.861 176.117 -0.174 0.000 1.128 114 I CA -0.721 60.498 61.300 -0.135 0.000 1.031 114 I CB 1.824 39.811 38.000 -0.022 0.000 1.235 114 I HN 0.249 nan 8.210 nan 0.000 0.423 115 F N 2.873 122.819 119.950 -0.005 0.000 2.206 115 F HA 0.366 4.893 4.527 0.000 0.000 0.298 115 F C 1.553 177.351 175.800 -0.004 0.000 1.090 115 F CA 1.218 59.214 58.000 -0.006 0.000 1.323 115 F CB -0.312 38.684 39.000 -0.007 0.000 1.028 115 F HN 0.923 nan 8.300 nan 0.000 0.492 116 G N -0.189 108.722 108.800 0.185 0.000 3.055 116 G HA2 -0.104 3.856 3.960 0.000 0.000 0.686 116 G HA3 -0.104 3.856 3.960 0.000 0.000 0.686 116 G C 0.612 175.576 174.900 0.108 0.000 1.087 116 G CA -0.154 45.013 45.100 0.112 0.000 0.779 116 G HN 0.403 nan 8.290 nan 0.000 0.599 117 S N 0.472 116.211 115.700 0.065 0.000 2.423 117 S HA -0.035 4.435 4.470 0.000 0.000 0.231 117 S C 2.321 176.927 174.600 0.011 0.000 1.014 117 S CA 2.095 60.319 58.200 0.040 0.000 0.965 117 S CB 0.090 63.307 63.200 0.027 0.000 0.785 117 S HN 1.288 nan 8.310 nan 0.000 0.495 118 V N 2.422 122.343 119.914 0.012 0.000 2.283 118 V HA -0.032 4.088 4.120 0.000 0.000 0.243 118 V C 3.196 179.281 176.094 -0.016 0.000 1.039 118 V CA 1.601 63.896 62.300 -0.008 0.000 1.016 118 V CB -1.488 30.330 31.823 -0.009 0.000 0.650 118 V HN 0.652 nan 8.190 nan 0.000 0.449 119 A N 0.211 123.038 122.820 0.011 0.000 1.908 119 A HA -0.284 4.036 4.320 0.000 0.000 0.218 119 A C 2.407 179.940 177.584 -0.085 0.000 1.181 119 A CA 2.204 54.245 52.037 0.007 0.000 0.627 119 A CB -0.651 18.398 19.000 0.083 0.000 0.818 119 A HN 0.490 nan 8.150 nan 0.000 0.445 120 R N -0.469 119.964 120.500 -0.112 0.000 2.096 120 R HA -0.210 4.130 4.340 0.000 0.000 0.240 120 R C 1.145 177.260 176.300 -0.308 0.000 1.139 120 R CA 2.192 58.059 56.100 -0.388 0.000 0.952 120 R CB -0.392 29.792 30.300 -0.193 0.000 0.854 120 R HN 0.428 nan 8.270 nan 0.000 0.436 121 D N -0.405 119.902 120.400 -0.155 0.000 2.249 121 D HA -0.031 4.609 4.640 0.000 0.000 0.205 121 D C 1.922 178.165 176.300 -0.095 0.000 0.962 121 D CA 0.513 54.443 54.000 -0.116 0.000 0.860 121 D CB 0.170 40.929 40.800 -0.069 0.000 0.955 121 D HN 0.072 nan 8.370 nan 0.000 0.505 122 V N 1.092 120.957 119.914 -0.082 0.000 2.343 122 V HA -0.221 3.899 4.120 0.000 0.000 0.247 122 V C 2.429 178.479 176.094 -0.072 0.000 1.051 122 V CA 1.125 63.392 62.300 -0.056 0.000 1.036 122 V CB -0.345 31.457 31.823 -0.034 0.000 0.654 122 V HN 0.193 nan 8.190 nan 0.000 0.451 123 I N -0.573 119.926 120.570 -0.118 0.000 2.208 123 I HA -0.277 3.893 4.170 0.000 0.000 0.245 123 I C 2.240 178.289 176.117 -0.114 0.000 1.097 123 I CA 1.691 62.916 61.300 -0.125 0.000 1.363 123 I CB -0.255 37.620 38.000 -0.207 0.000 1.051 123 I HN 0.256 nan 8.210 nan 0.000 0.413 124 L N -0.195 120.947 121.223 -0.136 0.000 2.162 124 L HA -0.085 4.255 4.340 0.000 0.000 0.205 124 L C 2.296 179.127 176.870 -0.065 0.000 1.086 124 L CA 1.094 55.871 54.840 -0.103 0.000 0.778 124 L CB -0.251 41.737 42.059 -0.119 0.000 0.928 124 L HN 0.109 nan 8.230 nan 0.000 0.446 125 K N 0.163 120.527 120.400 -0.059 0.000 2.284 125 K HA 0.180 4.500 4.320 0.000 0.000 0.198 125 K C 0.912 177.497 176.600 -0.026 0.000 1.048 125 K CA 0.119 56.384 56.287 -0.037 0.000 0.987 125 K CB 0.185 32.665 32.500 -0.033 0.000 0.800 125 K HN 0.154 nan 8.250 nan 0.000 0.486 126 A N 1.945 124.749 122.820 -0.027 0.000 2.531 126 A HA -0.024 4.296 4.320 0.000 0.000 0.236 126 A C 0.478 178.054 177.584 -0.013 0.000 1.062 126 A CA 0.017 52.046 52.037 -0.013 0.000 0.760 126 A CB 0.128 19.121 19.000 -0.011 0.000 0.995 126 A HN 0.245 nan 8.150 nan 0.000 0.501 127 N N 0.344 119.040 118.700 -0.008 0.000 2.392 127 N HA 0.009 4.749 4.740 0.000 0.000 0.177 127 N C 0.065 175.570 175.510 -0.008 0.000 1.066 127 N CA 0.564 53.608 53.050 -0.010 0.000 0.895 127 N CB 0.215 38.696 38.487 -0.010 0.000 0.988 127 N HN 0.488 nan 8.380 nan 0.000 0.457 128 K N 1.253 121.650 120.400 -0.006 0.000 2.132 128 K HA 0.463 4.783 4.320 0.000 0.000 0.241 128 K C -2.292 174.308 176.600 -0.001 0.000 1.000 128 K CA -2.022 54.262 56.287 -0.005 0.000 0.911 128 K CB -0.175 32.323 32.500 -0.004 0.000 1.093 128 K HN -0.186 nan 8.250 nan 0.000 0.460 129 P HA 0.078 nan 4.420 nan 0.000 0.268 129 P C -0.801 176.505 177.300 0.010 0.000 1.205 129 P CA -0.151 62.953 63.100 0.007 0.000 0.771 129 P CB 0.513 32.221 31.700 0.014 0.000 0.858 130 V N 5.191 125.109 119.914 0.007 0.000 2.409 130 V HA 0.340 4.460 4.120 0.000 0.000 0.291 130 V C 0.226 176.321 176.094 0.001 0.000 1.020 130 V CA -0.421 61.882 62.300 0.005 0.000 0.848 130 V CB 1.200 33.020 31.823 -0.006 0.000 0.990 130 V HN 0.393 nan 8.190 nan 0.000 0.430 131 I N 4.302 124.871 120.570 -0.002 0.000 2.321 131 I HA 0.379 4.549 4.170 0.000 0.000 0.291 131 I C -0.392 175.675 176.117 -0.084 0.000 0.998 131 I CA -0.165 61.109 61.300 -0.044 0.000 1.227 131 I CB 1.248 39.237 38.000 -0.017 0.000 1.368 131 I HN 0.515 nan 8.210 nan 0.000 0.466 132 C N 7.491 126.731 119.300 -0.100 0.000 2.264 132 C HA 0.573 5.033 4.460 0.000 0.000 0.324 132 C C 0.066 174.976 174.990 -0.133 0.000 1.267 132 C CA -0.689 58.289 59.018 -0.067 0.000 1.618 132 C CB -0.086 27.658 27.740 0.007 0.000 2.278 132 C HN 0.450 nan 8.230 nan 0.000 0.499 133 I N 3.450 123.945 120.570 -0.125 0.000 2.474 133 I HA 0.476 4.646 4.170 0.000 0.000 0.294 133 I C 0.248 176.329 176.117 -0.060 0.000 1.005 133 I CA -0.467 60.742 61.300 -0.152 0.000 1.113 133 I CB 1.381 39.282 38.000 -0.164 0.000 1.289 133 I HN 0.671 nan 8.210 nan 0.000 0.436 134 K N 0.000 120.370 120.400 -0.050 0.000 2.780 134 K HA 0.000 4.320 4.320 0.000 0.000 0.191 134 K CA 0.000 56.275 56.287 -0.020 0.000 0.838 134 K CB 0.000 32.484 32.500 -0.026 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543