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 2rif_1_D DATA FIRST_RESID 2 DATA SEQUENCE IRTSELLKRP PVSLPETATI REVATELAKN RVGLAVLTAR DNPKRPVAVV DATA SEQUENCE SERDILRAVA QRLDLDGPAM PIANSPITVL DTDPVHVAAE KMRRHNIRHV DATA SEQUENCE VVVNKNGELV GVLSIRDLCF ERAILLELAT 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 0.000 176.115 176.117 -0.004 0.000 1.063 2 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 2 I CB 0.000 37.984 38.000 -0.026 0.000 1.214 3 R N 2.719 123.224 120.500 0.008 0.000 2.902 3 R HA 0.595 4.934 4.340 -0.001 0.000 0.258 3 R C 0.764 177.078 176.300 0.023 0.000 1.071 3 R CA -0.165 55.949 56.100 0.023 0.000 1.024 3 R CB 1.035 31.347 30.300 0.021 0.000 1.184 3 R HN 0.524 nan 8.270 nan 0.000 0.492 4 T N -1.968 112.603 114.554 0.028 0.000 2.788 4 T HA -0.225 4.124 4.350 -0.001 0.000 0.268 4 T C 1.956 176.666 174.700 0.017 0.000 1.044 4 T CA 1.633 63.746 62.100 0.022 0.000 1.139 4 T CB -0.598 68.283 68.868 0.023 0.000 0.867 4 T HN 0.691 nan 8.240 nan 0.000 0.454 5 S N 2.095 117.804 115.700 0.016 0.000 2.419 5 S HA -0.175 4.294 4.470 -0.001 0.000 0.235 5 S C 1.881 176.488 174.600 0.012 0.000 1.019 5 S CA 1.251 59.459 58.200 0.013 0.000 0.982 5 S CB -0.676 62.531 63.200 0.012 0.000 0.789 5 S HN 0.729 nan 8.310 nan 0.000 0.490 6 E N 0.292 120.499 120.200 0.011 0.000 2.347 6 E HA 0.053 4.402 4.350 -0.001 0.000 0.196 6 E C 1.045 177.652 176.600 0.011 0.000 1.008 6 E CA 0.511 56.917 56.400 0.010 0.000 0.852 6 E CB -0.111 29.594 29.700 0.008 0.000 0.783 6 E HN 0.387 nan 8.360 nan 0.000 0.505 7 L N 0.072 121.302 121.223 0.012 0.000 2.590 7 L HA 0.128 4.467 4.340 -0.001 0.000 0.227 7 L C 0.413 177.292 176.870 0.014 0.000 1.099 7 L CA 0.344 55.191 54.840 0.012 0.000 0.872 7 L CB 0.163 42.227 42.059 0.008 0.000 1.088 7 L HN 0.035 nan 8.230 nan 0.000 0.479 8 L N 0.705 121.937 121.223 0.015 0.000 2.565 8 L HA -0.034 4.305 4.340 -0.001 0.000 0.275 8 L C 1.281 178.162 176.870 0.017 0.000 1.137 8 L CA 0.290 55.140 54.840 0.017 0.000 0.915 8 L CB 0.058 42.126 42.059 0.016 0.000 1.232 8 L HN 0.202 nan 8.230 nan 0.000 0.473 9 K N 3.612 124.025 120.400 0.021 0.000 2.361 9 K HA 0.074 4.394 4.320 -0.001 0.000 0.196 9 K C 0.426 177.038 176.600 0.020 0.000 1.039 9 K CA 0.386 56.686 56.287 0.021 0.000 1.001 9 K CB 0.345 32.861 32.500 0.026 0.000 0.795 9 K HN 0.607 nan 8.250 nan 0.000 0.495 10 R N 0.400 120.912 120.500 0.020 0.000 2.795 10 R HA 0.414 4.753 4.340 -0.001 0.000 0.268 10 R C -3.150 173.158 176.300 0.015 0.000 1.041 10 R CA -1.725 54.386 56.100 0.017 0.000 0.927 10 R CB 0.023 30.334 30.300 0.020 0.000 1.235 10 R HN -0.285 nan 8.270 nan 0.000 0.463 11 P HA 0.254 nan 4.420 nan 0.000 0.274 11 P C -2.448 174.857 177.300 0.008 0.000 1.231 11 P CA -1.173 61.932 63.100 0.009 0.000 0.790 11 P CB 0.056 31.760 31.700 0.007 0.000 0.951 12 P HA 0.002 nan 4.420 nan 0.000 0.268 12 P C -0.700 176.599 177.300 -0.001 0.000 1.204 12 P CA 0.194 63.296 63.100 0.003 0.000 0.768 12 P CB 0.349 32.049 31.700 0.001 0.000 0.842 13 V N 3.898 123.809 119.914 -0.005 0.000 2.368 13 V HA 0.331 4.451 4.120 -0.001 0.000 0.266 13 V C 0.768 176.851 176.094 -0.018 0.000 1.045 13 V CA 0.292 62.586 62.300 -0.010 0.000 0.899 13 V CB 0.324 32.141 31.823 -0.011 0.000 1.006 13 V HN 0.852 nan 8.190 nan 0.000 0.470 14 S N 5.751 121.442 115.700 -0.015 0.000 2.607 14 S HA 0.884 5.353 4.470 -0.001 0.000 0.273 14 S C -1.195 173.396 174.600 -0.015 0.000 1.148 14 S CA -0.884 57.305 58.200 -0.018 0.000 0.833 14 S CB 2.052 65.244 63.200 -0.015 0.000 1.130 14 S HN 0.371 nan 8.310 nan 0.000 0.470 15 L N 0.374 121.587 121.223 -0.016 0.000 2.303 15 L HA 0.669 5.008 4.340 -0.001 0.000 0.256 15 L C -2.722 174.140 176.870 -0.013 0.000 1.034 15 L CA -2.817 52.015 54.840 -0.014 0.000 0.832 15 L CB 2.664 44.715 42.059 -0.015 0.000 1.403 15 L HN 0.458 nan 8.230 nan 0.000 0.419 16 P HA 0.054 nan 4.420 nan 0.000 0.272 16 P C -0.133 177.161 177.300 -0.011 0.000 1.223 16 P CA -0.375 62.718 63.100 -0.010 0.000 0.784 16 P CB 0.396 32.091 31.700 -0.008 0.000 0.923 17 E N 0.040 120.233 120.200 -0.011 0.000 2.333 17 E HA -0.181 4.168 4.350 -0.001 0.000 0.198 17 E C 0.818 177.411 176.600 -0.011 0.000 1.007 17 E CA 1.518 57.910 56.400 -0.012 0.000 0.845 17 E CB -0.899 28.794 29.700 -0.011 0.000 0.766 17 E HN 0.474 nan 8.360 nan 0.000 0.507 18 T N -1.538 113.010 114.554 -0.009 0.000 3.148 18 T HA 0.339 4.689 4.350 -0.001 0.000 0.253 18 T C 0.938 175.633 174.700 -0.008 0.000 1.134 18 T CA 0.045 62.141 62.100 -0.008 0.000 1.051 18 T CB 0.066 68.930 68.868 -0.007 0.000 0.959 18 T HN 0.343 nan 8.240 nan 0.000 0.525 19 A N 2.531 125.345 122.820 -0.009 0.000 2.466 19 A HA 0.487 4.806 4.320 -0.001 0.000 0.238 19 A C 1.046 178.625 177.584 -0.009 0.000 1.074 19 A CA -0.039 51.992 52.037 -0.009 0.000 0.774 19 A CB -0.112 18.881 19.000 -0.011 0.000 1.015 19 A HN 0.655 nan 8.150 nan 0.000 0.498 20 T N -0.478 114.071 114.554 -0.008 0.000 2.824 20 T HA 0.461 4.810 4.350 -0.001 0.000 0.277 20 T C 1.290 175.985 174.700 -0.009 0.000 0.975 20 T CA -0.144 61.952 62.100 -0.008 0.000 0.966 20 T CB 0.358 69.222 68.868 -0.006 0.000 1.054 20 T HN 0.376 nan 8.240 nan 0.000 0.533 21 I N -0.019 120.546 120.570 -0.008 0.000 2.226 21 I HA -0.085 4.085 4.170 -0.001 0.000 0.245 21 I C 3.111 179.223 176.117 -0.009 0.000 1.100 21 I CA 1.242 62.537 61.300 -0.009 0.000 1.374 21 I CB -0.373 37.623 38.000 -0.008 0.000 1.057 21 I HN 0.704 nan 8.210 nan 0.000 0.413 22 R N 1.042 121.538 120.500 -0.007 0.000 2.092 22 R HA -0.164 4.175 4.340 -0.001 0.000 0.231 22 R C 2.098 178.394 176.300 -0.006 0.000 1.119 22 R CA 1.369 57.466 56.100 -0.006 0.000 0.970 22 R CB -0.022 30.276 30.300 -0.004 0.000 0.864 22 R HN 0.391 nan 8.270 nan 0.000 0.440 23 E N -0.421 119.774 120.200 -0.007 0.000 2.110 23 E HA -0.157 4.192 4.350 -0.001 0.000 0.193 23 E C 1.911 178.505 176.600 -0.010 0.000 0.988 23 E CA 1.367 57.762 56.400 -0.008 0.000 0.804 23 E CB 0.143 29.838 29.700 -0.008 0.000 0.745 23 E HN 0.161 nan 8.360 nan 0.000 0.458 24 V N 1.247 121.154 119.914 -0.012 0.000 2.307 24 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 24 V C 2.337 178.422 176.094 -0.016 0.000 1.045 24 V CA 1.734 64.024 62.300 -0.017 0.000 1.024 24 V CB -0.704 31.107 31.823 -0.020 0.000 0.651 24 V HN 0.307 nan 8.190 nan 0.000 0.449 25 A N -0.073 122.740 122.820 -0.012 0.000 1.892 25 A HA -0.279 4.040 4.320 -0.001 0.000 0.218 25 A C 2.406 179.985 177.584 -0.007 0.000 1.188 25 A CA 2.781 54.813 52.037 -0.009 0.000 0.631 25 A CB -1.150 17.846 19.000 -0.006 0.000 0.822 25 A HN 0.499 nan 8.150 nan 0.000 0.447 26 T N -0.699 113.851 114.554 -0.006 0.000 2.720 26 T HA -0.144 4.205 4.350 -0.001 0.000 0.268 26 T C 1.920 176.618 174.700 -0.005 0.000 1.037 26 T CA 1.792 63.889 62.100 -0.004 0.000 1.144 26 T CB -0.240 68.626 68.868 -0.004 0.000 0.864 26 T HN 0.592 nan 8.240 nan 0.000 0.444 27 E N 0.813 121.008 120.200 -0.008 0.000 2.106 27 E HA -0.006 4.343 4.350 -0.001 0.000 0.192 27 E C 2.030 178.625 176.600 -0.009 0.000 0.984 27 E CA 0.831 57.226 56.400 -0.009 0.000 0.806 27 E CB -0.446 29.247 29.700 -0.012 0.000 0.750 27 E HN 0.452 nan 8.360 nan 0.000 0.458 28 L N -0.455 120.761 121.223 -0.012 0.000 2.027 28 L HA -0.110 4.230 4.340 -0.001 0.000 0.206 28 L C 2.466 179.335 176.870 -0.002 0.000 1.074 28 L CA 1.115 55.948 54.840 -0.012 0.000 0.745 28 L CB -0.589 41.460 42.059 -0.018 0.000 0.898 28 L HN 0.185 nan 8.230 nan 0.000 0.433 29 A N -0.044 122.776 122.820 -0.000 0.000 1.902 29 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 29 A C 2.381 179.968 177.584 0.005 0.000 1.181 29 A CA 1.887 53.927 52.037 0.004 0.000 0.623 29 A CB -0.431 18.571 19.000 0.003 0.000 0.818 29 A HN 0.279 nan 8.150 nan 0.000 0.443 30 K N -0.405 119.997 120.400 0.003 0.000 2.026 30 K HA -0.117 4.203 4.320 -0.001 0.000 0.208 30 K C 1.367 177.970 176.600 0.006 0.000 1.048 30 K CA 1.550 57.840 56.287 0.004 0.000 0.929 30 K CB -0.141 32.360 32.500 0.001 0.000 0.713 30 K HN 0.484 nan 8.250 nan 0.000 0.439 31 N N 0.637 119.340 118.700 0.005 0.000 2.412 31 N HA -0.007 4.732 4.740 -0.001 0.000 0.184 31 N C -0.455 175.064 175.510 0.015 0.000 1.101 31 N CA 0.256 53.311 53.050 0.009 0.000 0.881 31 N CB 0.330 38.820 38.487 0.005 0.000 0.969 31 N HN 0.105 nan 8.380 nan 0.000 0.459 32 R N 0.227 120.736 120.500 0.016 0.000 3.333 32 R HA -0.135 4.204 4.340 -0.001 0.000 0.256 32 R C -0.542 175.779 176.300 0.035 0.000 1.010 32 R CA 0.283 56.398 56.100 0.024 0.000 0.680 32 R CB -1.979 28.337 30.300 0.025 0.000 1.102 32 R HN 0.120 nan 8.270 nan 0.000 0.440 33 V N -4.539 115.392 119.914 0.029 0.000 2.960 33 V HA 0.863 4.982 4.120 -0.001 0.000 0.315 33 V C 1.107 177.215 176.094 0.024 0.000 1.087 33 V CA -0.052 62.272 62.300 0.041 0.000 0.982 33 V CB 2.176 34.012 31.823 0.021 0.000 1.039 33 V HN 0.109 nan 8.190 nan 0.000 0.437 34 G N 0.783 109.612 108.800 0.048 0.000 2.838 34 G HA2 0.346 4.305 3.960 -0.001 0.000 0.210 34 G HA3 0.346 4.305 3.960 -0.001 0.000 0.210 34 G C -0.164 174.620 174.900 -0.194 0.000 1.153 34 G CA 0.449 45.555 45.100 0.010 0.000 0.778 34 G HN 0.663 nan 8.290 nan 0.000 0.539 35 L N 0.113 121.123 121.223 -0.356 0.000 2.388 35 L HA 0.829 5.169 4.340 -0.001 0.000 0.264 35 L C -1.070 175.679 176.870 -0.201 0.000 0.998 35 L CA -0.794 53.809 54.840 -0.395 0.000 0.817 35 L CB 2.365 43.960 42.059 -0.773 0.000 1.338 35 L HN -0.016 nan 8.230 nan 0.000 0.414 36 A N 3.710 126.447 122.820 -0.138 0.000 2.353 36 A HA 0.711 5.030 4.320 -0.001 0.000 0.299 36 A C -1.286 176.256 177.584 -0.070 0.000 1.089 36 A CA -0.553 51.434 52.037 -0.083 0.000 0.736 36 A CB 1.334 20.299 19.000 -0.058 0.000 1.195 36 A HN 0.432 nan 8.150 nan 0.000 0.447 37 V N 3.583 123.464 119.914 -0.054 0.000 2.530 37 V HA 0.220 4.339 4.120 -0.001 0.000 0.282 37 V C 0.141 176.217 176.094 -0.031 0.000 1.048 37 V CA -0.008 62.267 62.300 -0.041 0.000 0.997 37 V CB 0.998 32.802 31.823 -0.031 0.000 0.987 37 V HN 0.719 nan 8.190 nan 0.000 0.477 38 L N 5.421 126.627 121.223 -0.029 0.000 2.264 38 L HA 0.457 4.796 4.340 -0.001 0.000 0.289 38 L C 0.639 177.498 176.870 -0.018 0.000 1.044 38 L CA -0.250 54.576 54.840 -0.023 0.000 0.807 38 L CB 1.603 43.649 42.059 -0.022 0.000 1.192 38 L HN 0.819 nan 8.230 nan 0.000 0.425 39 T N 0.310 114.855 114.554 -0.015 0.000 2.928 39 T HA 0.682 5.032 4.350 -0.001 0.000 0.284 39 T C 0.246 174.940 174.700 -0.011 0.000 1.008 39 T CA -0.834 61.259 62.100 -0.012 0.000 1.057 39 T CB 1.815 70.677 68.868 -0.010 0.000 1.018 39 T HN 0.611 nan 8.240 nan 0.000 0.493 40 A N 2.249 125.064 122.820 -0.009 0.000 2.445 40 A HA 0.306 4.625 4.320 -0.001 0.000 0.242 40 A C 1.681 179.260 177.584 -0.007 0.000 1.075 40 A CA -0.509 51.523 52.037 -0.008 0.000 0.777 40 A CB 0.004 19.000 19.000 -0.007 0.000 1.013 40 A HN 0.981 nan 8.150 nan 0.000 0.493 41 R N 0.450 120.946 120.500 -0.007 0.000 2.097 41 R HA -0.194 4.146 4.340 -0.001 0.000 0.236 41 R C 1.658 177.955 176.300 -0.005 0.000 1.135 41 R CA 2.206 58.303 56.100 -0.006 0.000 0.934 41 R CB -0.377 29.920 30.300 -0.005 0.000 0.846 41 R HN 0.985 nan 8.270 nan 0.000 0.431 42 D N -0.572 119.826 120.400 -0.005 0.000 2.144 42 D HA -0.136 4.503 4.640 -0.001 0.000 0.200 42 D C 0.458 176.756 176.300 -0.004 0.000 0.978 42 D CA 0.955 54.952 54.000 -0.004 0.000 0.833 42 D CB -0.462 40.335 40.800 -0.004 0.000 0.961 42 D HN -0.007 nan 8.370 nan 0.000 0.470 43 N N 0.176 118.874 118.700 -0.004 0.000 2.626 43 N HA 0.252 4.992 4.740 -0.001 0.000 0.249 43 N C -2.354 173.153 175.510 -0.005 0.000 1.021 43 N CA -2.131 50.916 53.050 -0.004 0.000 0.886 43 N CB 1.991 40.475 38.487 -0.004 0.000 1.149 43 N HN -0.266 nan 8.380 nan 0.000 0.517 44 P HA -0.021 nan 4.420 nan 0.000 0.228 44 P C 0.809 178.106 177.300 -0.005 0.000 1.151 44 P CA 0.831 63.928 63.100 -0.005 0.000 0.770 44 P CB 0.531 32.228 31.700 -0.004 0.000 0.786 45 K N -0.482 119.916 120.400 -0.004 0.000 2.305 45 K HA 0.016 4.335 4.320 -0.001 0.000 0.199 45 K C 1.023 177.620 176.600 -0.005 0.000 1.047 45 K CA 0.158 56.443 56.287 -0.004 0.000 0.976 45 K CB -0.039 32.460 32.500 -0.002 0.000 0.765 45 K HN -0.065 nan 8.250 nan 0.000 0.474 46 R N 1.994 122.491 120.500 -0.005 0.000 2.216 46 R HA 0.154 4.493 4.340 -0.001 0.000 0.332 46 R C -2.462 173.833 176.300 -0.009 0.000 1.056 46 R CA -1.893 54.203 56.100 -0.006 0.000 0.901 46 R CB 0.583 30.880 30.300 -0.006 0.000 1.039 46 R HN -0.072 nan 8.270 nan 0.000 0.456 47 P HA 0.010 nan 4.420 nan 0.000 0.282 47 P C 0.437 177.728 177.300 -0.015 0.000 1.262 47 P CA -0.187 62.905 63.100 -0.013 0.000 0.773 47 P CB 1.543 33.235 31.700 -0.014 0.000 0.879 48 V N 0.712 120.617 119.914 -0.016 0.000 3.523 48 V HA 0.654 4.774 4.120 -0.001 0.000 0.255 48 V C 0.540 176.622 176.094 -0.020 0.000 1.226 48 V CA 0.690 62.980 62.300 -0.016 0.000 1.092 48 V CB -0.372 31.442 31.823 -0.014 0.000 0.817 48 V HN 0.656 nan 8.190 nan 0.000 0.458 49 A N 0.030 122.837 122.820 -0.023 0.000 2.511 49 A HA 0.825 5.145 4.320 -0.001 0.000 0.293 49 A C -1.047 176.517 177.584 -0.033 0.000 1.098 49 A CA 0.047 52.068 52.037 -0.027 0.000 0.643 49 A CB 1.525 20.510 19.000 -0.025 0.000 1.302 49 A HN 1.440 nan 8.150 nan 0.000 0.446 50 V N -2.292 117.599 119.914 -0.038 0.000 2.925 50 V HA 0.921 5.040 4.120 -0.001 0.000 0.311 50 V C -1.022 175.042 176.094 -0.050 0.000 1.104 50 V CA -0.806 61.465 62.300 -0.049 0.000 0.954 50 V CB 1.366 33.155 31.823 -0.057 0.000 1.022 50 V HN 1.167 nan 8.190 nan 0.000 0.427 51 V N 2.363 122.241 119.914 -0.060 0.000 2.577 51 V HA 0.703 4.822 4.120 -0.001 0.000 0.303 51 V C 0.117 176.166 176.094 -0.075 0.000 1.042 51 V CA -0.030 62.238 62.300 -0.054 0.000 0.872 51 V CB 1.609 33.408 31.823 -0.040 0.000 0.998 51 V HN 1.202 nan 8.190 nan 0.000 0.423 52 S N 2.064 117.725 115.700 -0.064 0.000 2.690 52 S HA 0.342 4.811 4.470 -0.001 0.000 0.291 52 S C 1.217 175.794 174.600 -0.038 0.000 1.138 52 S CA -0.084 58.072 58.200 -0.073 0.000 1.013 52 S CB 1.576 64.747 63.200 -0.048 0.000 1.053 52 S HN 0.942 nan 8.310 nan 0.000 0.539 53 E N 1.953 122.136 120.200 -0.028 0.000 2.209 53 E HA -0.240 4.109 4.350 -0.001 0.000 0.196 53 E C 1.799 178.401 176.600 0.003 0.000 0.993 53 E CA 1.003 57.399 56.400 -0.007 0.000 0.819 53 E CB -0.245 29.459 29.700 0.006 0.000 0.745 53 E HN 0.557 nan 8.360 nan 0.000 0.477 54 R N 1.619 122.125 120.500 0.009 0.000 2.081 54 R HA -0.149 4.190 4.340 -0.001 0.000 0.235 54 R C 1.778 178.081 176.300 0.005 0.000 1.131 54 R CA 2.230 58.338 56.100 0.013 0.000 0.960 54 R CB -0.280 30.033 30.300 0.022 0.000 0.856 54 R HN 0.219 nan 8.270 nan 0.000 0.436 55 D N 0.095 120.494 120.400 -0.002 0.000 2.117 55 D HA -0.144 4.495 4.640 -0.001 0.000 0.197 55 D C 1.999 178.296 176.300 -0.005 0.000 0.987 55 D CA 1.621 55.617 54.000 -0.006 0.000 0.829 55 D CB -0.136 40.657 40.800 -0.013 0.000 0.961 55 D HN 0.335 nan 8.370 nan 0.000 0.460 56 I N 0.709 121.274 120.570 -0.007 0.000 2.286 56 I HA -0.239 3.931 4.170 -0.001 0.000 0.248 56 I C 2.459 178.575 176.117 -0.001 0.000 1.115 56 I CA 0.411 61.707 61.300 -0.005 0.000 1.392 56 I CB -0.119 37.877 38.000 -0.007 0.000 1.065 56 I HN -0.012 nan 8.210 nan 0.000 0.418 57 L N 1.185 122.409 121.223 0.002 0.000 2.042 57 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 57 L C 2.607 179.479 176.870 0.004 0.000 1.076 57 L CA 1.844 56.686 54.840 0.004 0.000 0.749 57 L CB -0.511 41.553 42.059 0.008 0.000 0.893 57 L HN 0.102 nan 8.230 nan 0.000 0.432 58 R N -0.645 119.857 120.500 0.003 0.000 2.148 58 R HA 0.040 4.379 4.340 -0.001 0.000 0.223 58 R C 2.178 178.478 176.300 0.001 0.000 1.088 58 R CA 0.889 56.991 56.100 0.003 0.000 0.985 58 R CB -0.543 29.759 30.300 0.003 0.000 0.880 58 R HN 0.492 nan 8.270 nan 0.000 0.451 59 A N 1.029 123.849 122.820 -0.000 0.000 1.930 59 A HA -0.074 4.245 4.320 -0.001 0.000 0.217 59 A C 2.338 179.922 177.584 -0.000 0.000 1.175 59 A CA 1.073 53.109 52.037 -0.001 0.000 0.627 59 A CB -0.344 18.654 19.000 -0.003 0.000 0.815 59 A HN 0.080 nan 8.150 nan 0.000 0.443 60 V N -0.166 119.748 119.914 0.000 0.000 2.307 60 V HA -0.217 3.903 4.120 -0.001 0.000 0.245 60 V C 3.057 179.152 176.094 0.002 0.000 1.045 60 V CA 1.878 64.178 62.300 0.001 0.000 1.024 60 V CB -1.192 30.632 31.823 0.002 0.000 0.651 60 V HN 0.594 nan 8.190 nan 0.000 0.449 61 A N -0.746 122.076 122.820 0.002 0.000 1.933 61 A HA -0.264 4.055 4.320 -0.001 0.000 0.218 61 A C 2.075 179.660 177.584 0.002 0.000 1.175 61 A CA 1.760 53.799 52.037 0.003 0.000 0.628 61 A CB -0.429 18.573 19.000 0.003 0.000 0.814 61 A HN 0.648 nan 8.150 nan 0.000 0.444 62 Q N -1.477 118.324 119.800 0.001 0.000 2.403 62 Q HA 0.159 4.498 4.340 -0.001 0.000 0.203 62 Q C -0.341 175.660 176.000 0.000 0.000 0.932 62 Q CA -0.111 55.693 55.803 0.001 0.000 0.945 62 Q CB 0.194 28.932 28.738 0.001 0.000 1.045 62 Q HN 0.570 nan 8.270 nan 0.000 0.511 63 R N 0.437 120.937 120.500 0.000 0.000 3.422 63 R HA -0.180 4.159 4.340 -0.001 0.000 0.267 63 R C -0.803 175.497 176.300 -0.000 0.000 1.074 63 R CA 0.143 56.244 56.100 0.000 0.000 0.718 63 R CB -2.337 27.963 30.300 0.000 0.000 1.157 63 R HN 0.269 nan 8.270 nan 0.000 0.440 64 L N 0.224 121.447 121.223 -0.001 0.000 2.436 64 L HA 0.174 4.513 4.340 -0.001 0.000 0.265 64 L C 1.117 177.986 176.870 -0.002 0.000 1.168 64 L CA -0.409 54.430 54.840 -0.001 0.000 0.815 64 L CB 0.375 42.433 42.059 -0.002 0.000 1.109 64 L HN 0.043 nan 8.230 nan 0.000 0.462 65 D N 2.114 122.513 120.400 -0.002 0.000 2.363 65 D HA 0.037 4.676 4.640 -0.001 0.000 0.263 65 D C 0.890 177.188 176.300 -0.003 0.000 1.258 65 D CA 0.214 54.212 54.000 -0.002 0.000 0.907 65 D CB 0.991 41.790 40.800 -0.002 0.000 1.107 65 D HN 0.395 nan 8.370 nan 0.000 0.495 66 L N 2.760 123.982 121.223 -0.003 0.000 2.465 66 L HA -0.048 4.291 4.340 -0.001 0.000 0.224 66 L C 1.324 178.192 176.870 -0.004 0.000 1.145 66 L CA 0.492 55.330 54.840 -0.003 0.000 0.834 66 L CB 0.044 42.102 42.059 -0.003 0.000 0.944 66 L HN 0.273 nan 8.230 nan 0.000 0.451 67 D N 0.195 120.593 120.400 -0.003 0.000 2.339 67 D HA 0.088 4.727 4.640 -0.001 0.000 0.217 67 D C 1.157 177.455 176.300 -0.004 0.000 1.050 67 D CA 0.215 54.213 54.000 -0.004 0.000 0.856 67 D CB 0.407 41.206 40.800 -0.003 0.000 0.922 67 D HN 0.220 nan 8.370 nan 0.000 0.518 68 G N 1.926 110.724 108.800 -0.004 0.000 2.616 68 G HA2 0.277 4.236 3.960 -0.001 0.000 0.268 68 G HA3 0.277 4.236 3.960 -0.001 0.000 0.268 68 G C -2.401 172.495 174.900 -0.006 0.000 1.213 68 G CA -0.814 44.284 45.100 -0.004 0.000 0.926 68 G HN -0.073 nan 8.290 nan 0.000 0.523 69 P HA 0.179 nan 4.420 nan 0.000 0.271 69 P C 0.294 177.589 177.300 -0.008 0.000 1.218 69 P CA 0.192 63.288 63.100 -0.007 0.000 0.780 69 P CB 1.498 33.194 31.700 -0.007 0.000 0.901 70 A N 2.474 125.288 122.820 -0.010 0.000 2.132 70 A HA -0.059 4.261 4.320 -0.001 0.000 0.213 70 A C 2.034 179.610 177.584 -0.013 0.000 1.154 70 A CA 0.716 52.746 52.037 -0.012 0.000 0.753 70 A CB -0.913 18.078 19.000 -0.014 0.000 0.826 70 A HN 0.452 nan 8.150 nan 0.000 0.469 71 M N 0.717 120.310 119.600 -0.012 0.000 2.149 71 M HA -0.027 4.452 4.480 -0.001 0.000 0.261 71 M C -1.041 175.252 176.300 -0.012 0.000 1.064 71 M CA 1.583 56.876 55.300 -0.013 0.000 1.102 71 M CB -1.059 31.534 32.600 -0.011 0.000 1.369 71 M HN 0.138 nan 8.290 nan 0.000 0.408 72 P HA -0.086 nan 4.420 nan 0.000 0.216 72 P C 1.382 178.676 177.300 -0.009 0.000 1.150 72 P CA 1.399 64.494 63.100 -0.009 0.000 0.837 72 P CB -0.552 31.144 31.700 -0.007 0.000 0.786 73 I N -5.163 115.401 120.570 -0.010 0.000 3.793 73 I HA 0.349 4.518 4.170 -0.001 0.000 0.315 73 I C 0.688 176.796 176.117 -0.015 0.000 1.275 73 I CA -0.383 60.910 61.300 -0.011 0.000 1.214 73 I CB -0.315 37.679 38.000 -0.010 0.000 1.018 73 I HN -0.259 nan 8.210 nan 0.000 0.439 74 A N 1.598 124.408 122.820 -0.017 0.000 2.302 74 A HA 0.559 4.879 4.320 -0.001 0.000 0.285 74 A C -0.378 177.192 177.584 -0.023 0.000 1.105 74 A CA -0.565 51.459 52.037 -0.022 0.000 0.816 74 A CB 0.385 19.371 19.000 -0.023 0.000 1.067 74 A HN 0.415 nan 8.150 nan 0.000 0.489 75 N N 0.282 118.965 118.700 -0.028 0.000 2.384 75 N HA 0.396 5.135 4.740 -0.001 0.000 0.301 75 N C -0.540 174.948 175.510 -0.036 0.000 1.133 75 N CA -0.305 52.726 53.050 -0.031 0.000 0.853 75 N CB 1.823 40.288 38.487 -0.036 0.000 1.241 75 N HN 0.680 nan 8.380 nan 0.000 0.502 76 S N 0.873 116.551 115.700 -0.038 0.000 2.516 76 S HA 0.257 4.727 4.470 -0.001 0.000 0.282 76 S C -2.412 172.156 174.600 -0.052 0.000 1.286 76 S CA -0.967 57.210 58.200 -0.039 0.000 1.066 76 S CB -0.043 63.136 63.200 -0.035 0.000 0.884 76 S HN 0.319 nan 8.310 nan 0.000 0.491 77 P HA 0.273 nan 4.420 nan 0.000 0.267 77 P C -0.689 176.574 177.300 -0.061 0.000 1.205 77 P CA -0.218 62.853 63.100 -0.048 0.000 0.765 77 P CB 0.246 31.926 31.700 -0.033 0.000 0.828 78 I N 3.059 123.582 120.570 -0.079 0.000 2.312 78 I HA 0.213 4.382 4.170 -0.001 0.000 0.291 78 I C 0.895 176.987 176.117 -0.042 0.000 1.031 78 I CA -0.079 61.165 61.300 -0.093 0.000 1.293 78 I CB 0.787 38.681 38.000 -0.177 0.000 1.403 78 I HN 0.379 nan 8.210 nan 0.000 0.484 79 T N 3.829 118.367 114.554 -0.026 0.000 2.932 79 T HA 0.806 5.156 4.350 -0.001 0.000 0.289 79 T C -0.358 174.341 174.700 -0.001 0.000 1.039 79 T CA -0.728 61.366 62.100 -0.010 0.000 1.024 79 T CB 2.065 70.927 68.868 -0.009 0.000 1.090 79 T HN 0.335 nan 8.240 nan 0.000 0.496 80 V N -0.067 119.849 119.914 0.003 0.000 2.962 80 V HA 0.717 4.836 4.120 -0.001 0.000 0.313 80 V C -0.403 175.696 176.094 0.008 0.000 1.099 80 V CA -1.438 60.866 62.300 0.006 0.000 0.971 80 V CB 1.302 33.130 31.823 0.008 0.000 1.028 80 V HN 1.028 nan 8.190 nan 0.000 0.430 81 L N 2.727 123.955 121.223 0.009 0.000 2.436 81 L HA 0.316 4.655 4.340 -0.001 0.000 0.265 81 L C 1.674 178.552 176.870 0.013 0.000 1.168 81 L CA -0.212 54.634 54.840 0.010 0.000 0.815 81 L CB 0.765 42.831 42.059 0.011 0.000 1.109 81 L HN 0.996 nan 8.230 nan 0.000 0.462 82 D N -0.424 119.983 120.400 0.012 0.000 2.218 82 D HA -0.182 4.457 4.640 -0.001 0.000 0.204 82 D C 1.453 177.763 176.300 0.016 0.000 0.976 82 D CA 1.628 55.636 54.000 0.013 0.000 0.853 82 D CB -0.313 40.493 40.800 0.011 0.000 0.939 82 D HN 0.713 nan 8.370 nan 0.000 0.481 83 T N -2.828 111.735 114.554 0.015 0.000 3.148 83 T HA 0.014 4.363 4.350 -0.001 0.000 0.253 83 T C 0.389 175.104 174.700 0.025 0.000 1.134 83 T CA -0.352 61.759 62.100 0.017 0.000 1.051 83 T CB -0.102 68.774 68.868 0.014 0.000 0.959 83 T HN -0.148 nan 8.240 nan 0.000 0.525 84 D N 3.800 124.218 120.400 0.029 0.000 2.341 84 D HA 0.282 4.921 4.640 -0.001 0.000 0.245 84 D C -2.279 174.059 176.300 0.064 0.000 1.106 84 D CA -1.833 52.193 54.000 0.044 0.000 0.905 84 D CB 1.089 41.909 40.800 0.034 0.000 1.202 84 D HN 0.202 nan 8.370 nan 0.000 0.426 85 P HA -0.005 nan 4.420 nan 0.000 0.271 85 P C 0.953 178.370 177.300 0.196 0.000 1.218 85 P CA -0.348 62.836 63.100 0.140 0.000 0.780 85 P CB 0.956 32.755 31.700 0.165 0.000 0.901 86 V N 2.418 122.410 119.914 0.131 0.000 2.392 86 V HA -0.267 3.852 4.120 -0.001 0.000 0.249 86 V C 2.453 178.634 176.094 0.145 0.000 1.059 86 V CA 2.541 64.900 62.300 0.100 0.000 1.051 86 V CB -2.143 29.711 31.823 0.051 0.000 0.658 86 V HN 0.769 nan 8.190 nan 0.000 0.455 87 H N -1.157 117.908 119.070 -0.009 0.000 2.518 87 H HA -0.073 4.482 4.556 -0.001 0.000 0.289 87 H C 1.930 177.253 175.328 -0.007 0.000 1.051 87 H CA 1.258 57.300 56.048 -0.011 0.000 1.280 87 H CB -0.383 29.373 29.762 -0.009 0.000 1.380 87 H HN 0.279 nan 8.280 nan 0.000 0.566 88 V N 1.234 121.030 119.914 -0.195 0.000 2.379 88 V HA -0.172 3.947 4.120 -0.001 0.000 0.245 88 V C 2.922 178.966 176.094 -0.083 0.000 1.044 88 V CA 1.378 63.541 62.300 -0.228 0.000 1.036 88 V CB -0.848 30.893 31.823 -0.136 0.000 0.664 88 V HN 0.739 nan 8.190 nan 0.000 0.453 89 A N 0.254 123.060 122.820 -0.023 0.000 1.902 89 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 89 A C 2.415 179.990 177.584 -0.015 0.000 1.181 89 A CA 2.009 54.042 52.037 -0.008 0.000 0.623 89 A CB -0.754 18.248 19.000 0.004 0.000 0.818 89 A HN 0.551 nan 8.150 nan 0.000 0.443 90 A N -0.469 122.342 122.820 -0.016 0.000 1.933 90 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 90 A C 2.047 179.613 177.584 -0.030 0.000 1.175 90 A CA 1.722 53.746 52.037 -0.022 0.000 0.628 90 A CB -0.483 18.514 19.000 -0.005 0.000 0.814 90 A HN 0.671 nan 8.150 nan 0.000 0.444 91 E N 0.207 120.378 120.200 -0.049 0.000 2.051 91 E HA -0.213 4.137 4.350 -0.001 0.000 0.192 91 E C 1.877 178.455 176.600 -0.037 0.000 0.991 91 E CA 1.368 57.731 56.400 -0.061 0.000 0.799 91 E CB -0.131 29.503 29.700 -0.109 0.000 0.748 91 E HN 0.619 nan 8.360 nan 0.000 0.449 92 K N -0.067 120.330 120.400 -0.005 0.000 2.057 92 K HA -0.124 4.195 4.320 -0.001 0.000 0.207 92 K C 2.305 178.968 176.600 0.106 0.000 1.049 92 K CA 1.559 57.894 56.287 0.080 0.000 0.931 92 K CB -0.160 32.397 32.500 0.095 0.000 0.714 92 K HN 0.248 nan 8.250 nan 0.000 0.440 93 M N 0.195 119.820 119.600 0.042 0.000 2.117 93 M HA -0.166 4.313 4.480 -0.001 0.000 0.262 93 M C 2.447 178.755 176.300 0.013 0.000 1.065 93 M CA 1.471 56.787 55.300 0.027 0.000 1.114 93 M CB -0.238 32.350 32.600 -0.020 0.000 1.361 93 M HN 0.108 nan 8.290 nan 0.000 0.408 94 R N 0.624 121.116 120.500 -0.013 0.000 2.075 94 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 94 R C 2.569 178.841 176.300 -0.047 0.000 1.126 94 R CA 1.959 58.042 56.100 -0.029 0.000 0.963 94 R CB -0.149 30.129 30.300 -0.036 0.000 0.858 94 R HN 0.326 nan 8.270 nan 0.000 0.435 95 R N 0.311 120.760 120.500 -0.085 0.000 2.066 95 R HA -0.105 4.234 4.340 -0.001 0.000 0.232 95 R C 1.967 178.122 176.300 -0.241 0.000 1.131 95 R CA 1.767 57.752 56.100 -0.191 0.000 0.955 95 R CB -1.605 28.520 30.300 -0.293 0.000 0.851 95 R HN 0.488 nan 8.270 nan 0.000 0.432 96 H N -0.467 118.595 119.070 -0.014 0.000 2.539 96 H HA 0.073 4.628 4.556 -0.001 0.000 0.267 96 H C 0.324 175.649 175.328 -0.005 0.000 0.982 96 H CA 0.420 56.463 56.048 -0.008 0.000 1.146 96 H CB 0.140 29.899 29.762 -0.005 0.000 1.382 96 H HN 0.555 nan 8.280 nan 0.000 0.577 97 N N 0.816 119.558 118.700 0.070 0.000 2.740 97 N HA -0.163 4.576 4.740 -0.001 0.000 0.248 97 N C -0.369 175.173 175.510 0.054 0.000 1.062 97 N CA 0.565 53.640 53.050 0.042 0.000 0.704 97 N CB -1.681 36.824 38.487 0.030 0.000 0.968 97 N HN 0.580 nan 8.380 nan 0.000 0.547 98 I N -3.912 116.697 120.570 0.066 0.000 2.910 98 I HA 0.553 4.722 4.170 -0.001 0.000 0.310 98 I C 0.753 176.880 176.117 0.017 0.000 1.043 98 I CA -1.057 60.279 61.300 0.060 0.000 1.053 98 I CB 1.898 39.943 38.000 0.075 0.000 1.242 98 I HN -0.067 nan 8.210 nan 0.000 0.452 99 R N 0.391 120.895 120.500 0.007 0.000 2.472 99 R HA 0.348 4.688 4.340 -0.001 0.000 0.279 99 R C -0.962 175.088 176.300 -0.417 0.000 0.953 99 R CA -0.321 55.678 56.100 -0.168 0.000 1.088 99 R CB 0.199 30.386 30.300 -0.187 0.000 1.197 99 R HN 0.690 nan 8.270 nan 0.000 0.536 100 H N -0.838 118.224 119.070 -0.014 0.000 2.930 100 H HA 0.414 4.970 4.556 0.000 0.000 0.371 100 H C -1.092 174.226 175.328 -0.016 0.000 1.169 100 H CA -0.989 55.050 56.048 -0.016 0.000 1.157 100 H CB 2.302 32.055 29.762 -0.015 0.000 1.789 100 H HN -0.101 nan 8.280 nan 0.000 0.547 101 V N -0.160 119.815 119.914 0.103 0.000 2.709 101 V HA 0.607 4.726 4.120 -0.001 0.000 0.308 101 V C -0.707 175.415 176.094 0.047 0.000 1.062 101 V CA -0.962 61.369 62.300 0.052 0.000 0.901 101 V CB 1.674 33.512 31.823 0.025 0.000 1.003 101 V HN 0.521 nan 8.190 nan 0.000 0.425 102 V N 4.720 124.648 119.914 0.024 0.000 2.432 102 V HA 0.332 4.452 4.120 -0.001 0.000 0.271 102 V C 0.320 176.421 176.094 0.011 0.000 1.046 102 V CA -0.251 62.057 62.300 0.014 0.000 0.945 102 V CB 1.292 33.113 31.823 -0.002 0.000 0.992 102 V HN 0.765 nan 8.190 nan 0.000 0.471 103 V N 6.896 126.818 119.914 0.013 0.000 2.432 103 V HA 0.509 4.629 4.120 -0.001 0.000 0.275 103 V C 0.187 176.286 176.094 0.007 0.000 1.043 103 V CA -0.199 62.108 62.300 0.011 0.000 0.925 103 V CB 1.356 33.188 31.823 0.014 0.000 0.985 103 V HN 0.764 nan 8.190 nan 0.000 0.466 104 V N 2.384 122.301 119.914 0.005 0.000 3.155 104 V HA 0.819 4.938 4.120 -0.001 0.000 0.313 104 V C -0.429 175.668 176.094 0.005 0.000 1.162 104 V CA -0.981 61.321 62.300 0.003 0.000 1.048 104 V CB 2.215 34.038 31.823 0.000 0.000 1.092 104 V HN 0.844 nan 8.190 nan 0.000 0.447 105 N N 0.053 118.755 118.700 0.004 0.000 2.604 105 N HA 0.368 5.107 4.740 -0.001 0.000 0.297 105 N C 0.679 176.191 175.510 0.003 0.000 1.266 105 N CA -0.374 52.678 53.050 0.004 0.000 0.961 105 N CB 0.482 38.972 38.487 0.004 0.000 1.166 105 N HN 0.857 nan 8.380 nan 0.000 0.601 106 K N -0.988 119.415 120.400 0.004 0.000 2.160 106 K HA -0.116 4.204 4.320 -0.001 0.000 0.206 106 K C 0.312 176.913 176.600 0.002 0.000 1.047 106 K CA 1.540 57.829 56.287 0.003 0.000 0.930 106 K CB -0.439 32.064 32.500 0.004 0.000 0.720 106 K HN 0.340 nan 8.250 nan 0.000 0.450 107 N N 0.620 119.321 118.700 0.002 0.000 2.461 107 N HA 0.041 4.780 4.740 -0.001 0.000 0.188 107 N C 0.536 176.046 175.510 -0.000 0.000 1.134 107 N CA 1.017 54.067 53.050 0.001 0.000 0.878 107 N CB 0.662 39.149 38.487 0.001 0.000 0.972 107 N HN 0.571 nan 8.380 nan 0.000 0.456 108 G N 0.811 109.611 108.800 -0.000 0.000 2.225 108 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.264 108 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.264 108 G C -0.451 174.448 174.900 -0.002 0.000 1.060 108 G CA -0.113 44.986 45.100 -0.002 0.000 0.833 108 G HN 0.411 nan 8.290 nan 0.000 0.498 109 E N -0.970 119.230 120.200 -0.001 0.000 2.212 109 E HA 0.557 4.906 4.350 -0.001 0.000 0.270 109 E C -0.042 176.557 176.600 -0.001 0.000 0.956 109 E CA -1.286 55.113 56.400 -0.001 0.000 0.825 109 E CB 1.902 31.601 29.700 -0.001 0.000 1.167 109 E HN 0.155 nan 8.360 nan 0.000 0.400 110 L N 3.310 124.532 121.223 -0.002 0.000 2.456 110 L HA -0.004 4.335 4.340 -0.001 0.000 0.277 110 L C 0.166 177.037 176.870 0.001 0.000 1.124 110 L CA 0.604 55.444 54.840 -0.001 0.000 0.880 110 L CB 0.609 42.666 42.059 -0.004 0.000 1.192 110 L HN 0.521 nan 8.230 nan 0.000 0.463 111 V N 4.625 124.540 119.914 0.003 0.000 2.581 111 V HA 0.531 4.650 4.120 -0.001 0.000 0.240 111 V C 1.131 177.230 176.094 0.007 0.000 1.054 111 V CA 0.984 63.287 62.300 0.005 0.000 1.076 111 V CB -0.275 31.552 31.823 0.007 0.000 0.748 111 V HN 0.950 nan 8.190 nan 0.000 0.474 112 G N -1.091 107.715 108.800 0.009 0.000 2.490 112 G HA2 0.515 4.475 3.960 -0.001 0.000 0.308 112 G HA3 0.515 4.475 3.960 -0.001 0.000 0.308 112 G C -2.157 172.753 174.900 0.017 0.000 1.286 112 G CA -0.176 44.931 45.100 0.013 0.000 0.825 112 G HN -0.042 nan 8.290 nan 0.000 0.479 113 V N 0.154 120.085 119.914 0.028 0.000 2.686 113 V HA 0.655 4.774 4.120 -0.001 0.000 0.306 113 V C -0.925 175.206 176.094 0.061 0.000 1.065 113 V CA -0.644 61.684 62.300 0.046 0.000 0.894 113 V CB 1.666 33.518 31.823 0.049 0.000 1.004 113 V HN 0.739 nan 8.190 nan 0.000 0.424 114 L N 3.273 124.533 121.223 0.061 0.000 2.331 114 L HA 0.828 5.168 4.340 -0.001 0.000 0.275 114 L C 0.156 177.039 176.870 0.022 0.000 1.022 114 L CA 0.579 55.439 54.840 0.034 0.000 0.812 114 L CB 2.074 44.139 42.059 0.011 0.000 1.257 114 L HN 0.787 nan 8.230 nan 0.000 0.435 115 S N 2.651 118.319 115.700 -0.054 0.000 2.638 115 S HA 0.401 4.871 4.470 -0.001 0.000 0.302 115 S C 1.012 175.477 174.600 -0.225 0.000 1.096 115 S CA -0.643 57.423 58.200 -0.222 0.000 0.953 115 S CB 0.897 63.982 63.200 -0.192 0.000 1.107 115 S HN 0.712 nan 8.310 nan 0.000 0.503 116 I N 2.402 122.792 120.570 -0.301 0.000 2.454 116 I HA -0.087 4.082 4.170 -0.001 0.000 0.254 116 I C 2.492 178.409 176.117 -0.333 0.000 1.156 116 I CA 1.134 62.279 61.300 -0.258 0.000 1.433 116 I CB -0.158 37.701 38.000 -0.236 0.000 1.082 116 I HN 0.776 nan 8.210 nan 0.000 0.432 117 R N 0.651 120.955 120.500 -0.326 0.000 2.120 117 R HA -0.187 4.152 4.340 -0.001 0.000 0.234 117 R C 1.662 177.784 176.300 -0.297 0.000 1.123 117 R CA 1.851 57.715 56.100 -0.395 0.000 0.975 117 R CB -0.169 30.060 30.300 -0.119 0.000 0.866 117 R HN 0.465 nan 8.270 nan 0.000 0.446 118 D N 0.249 120.549 120.400 -0.165 0.000 2.183 118 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 118 D C 1.796 178.040 176.300 -0.094 0.000 0.969 118 D CA 0.986 54.937 54.000 -0.082 0.000 0.842 118 D CB 0.116 40.888 40.800 -0.046 0.000 0.957 118 D HN 0.323 nan 8.370 nan 0.000 0.484 119 L N -0.418 120.719 121.223 -0.143 0.000 2.375 119 L HA 0.075 4.414 4.340 -0.001 0.000 0.215 119 L C 2.356 179.150 176.870 -0.126 0.000 1.108 119 L CA 0.165 54.941 54.840 -0.106 0.000 0.830 119 L CB 0.096 42.100 42.059 -0.093 0.000 0.959 119 L HN 0.081 nan 8.230 nan 0.000 0.457 120 C N -0.687 118.459 119.300 -0.257 0.000 2.558 120 C HA 0.112 4.572 4.460 -0.001 0.000 0.288 120 C C 1.973 176.922 174.990 -0.068 0.000 1.338 120 C CA -0.201 58.668 59.018 -0.249 0.000 1.760 120 C CB -0.254 27.218 27.740 -0.446 0.000 2.159 120 C HN 0.399 nan 8.230 nan 0.000 0.518 121 F N 1.208 121.154 119.950 -0.007 0.000 2.645 121 F HA 0.373 4.899 4.527 -0.002 0.000 0.300 121 F C 0.688 176.486 175.800 -0.003 0.000 1.115 121 F CA 0.000 57.998 58.000 -0.004 0.000 1.355 121 F CB -0.475 38.522 39.000 -0.005 0.000 1.026 121 F HN 0.108 nan 8.300 nan 0.000 0.536 122 E N 0.244 120.527 120.200 0.138 0.000 2.191 122 E HA 0.244 4.593 4.350 -0.001 0.000 0.263 122 E C 0.987 177.621 176.600 0.057 0.000 0.881 122 E CA -0.277 56.172 56.400 0.083 0.000 0.757 122 E CB 1.725 31.458 29.700 0.054 0.000 1.147 122 E HN 0.140 nan 8.360 nan 0.000 0.414 123 R N 2.294 122.824 120.500 0.050 0.000 2.152 123 R HA -0.108 4.231 4.340 -0.001 0.000 0.232 123 R C 1.603 177.916 176.300 0.022 0.000 1.117 123 R CA 1.499 57.621 56.100 0.036 0.000 0.981 123 R CB 0.159 30.476 30.300 0.029 0.000 0.870 123 R HN 0.502 nan 8.270 nan 0.000 0.451 124 A N 0.697 123.528 122.820 0.020 0.000 1.930 124 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 124 A C 2.009 179.597 177.584 0.006 0.000 1.175 124 A CA 1.064 53.107 52.037 0.011 0.000 0.627 124 A CB -0.258 18.748 19.000 0.010 0.000 0.815 124 A HN 0.297 nan 8.150 nan 0.000 0.443 125 I N -0.626 119.950 120.570 0.010 0.000 2.277 125 I HA -0.171 3.999 4.170 -0.001 0.000 0.243 125 I C 2.301 178.420 176.117 0.003 0.000 1.094 125 I CA 0.714 62.017 61.300 0.004 0.000 1.393 125 I CB -0.408 37.594 38.000 0.002 0.000 1.078 125 I HN 0.245 nan 8.210 nan 0.000 0.417 126 L N 0.562 121.790 121.223 0.009 0.000 2.021 126 L HA -0.288 4.051 4.340 -0.001 0.000 0.215 126 L C 2.612 179.487 176.870 0.007 0.000 1.074 126 L CA 1.621 56.466 54.840 0.009 0.000 0.760 126 L CB -0.655 41.416 42.059 0.020 0.000 0.889 126 L HN 0.295 nan 8.230 nan 0.000 0.433 127 L N -0.276 120.950 121.223 0.006 0.000 2.042 127 L HA -0.239 4.100 4.340 -0.001 0.000 0.210 127 L C 3.173 180.041 176.870 -0.004 0.000 1.076 127 L CA 1.825 56.666 54.840 0.002 0.000 0.749 127 L CB -0.987 41.072 42.059 0.000 0.000 0.893 127 L HN 0.402 nan 8.230 nan 0.000 0.432 128 E N 0.462 120.656 120.200 -0.009 0.000 2.106 128 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 128 E C 2.012 178.606 176.600 -0.009 0.000 0.984 128 E CA 1.327 57.713 56.400 -0.023 0.000 0.806 128 E CB -0.739 28.941 29.700 -0.034 0.000 0.750 128 E HN 0.540 nan 8.360 nan 0.000 0.458 129 L N -0.457 120.772 121.223 0.010 0.000 2.179 129 L HA 0.100 4.439 4.340 -0.001 0.000 0.208 129 L C 3.122 180.007 176.870 0.025 0.000 1.096 129 L CA 0.853 55.712 54.840 0.032 0.000 0.779 129 L CB -0.295 41.777 42.059 0.022 0.000 0.922 129 L HN 0.419 nan 8.230 nan 0.000 0.443 130 A N 0.130 122.958 122.820 0.013 0.000 1.902 130 A HA -0.102 4.218 4.320 -0.001 0.000 0.217 130 A C 1.606 179.197 177.584 0.011 0.000 1.181 130 A CA 1.784 53.827 52.037 0.010 0.000 0.623 130 A CB -0.837 18.167 19.000 0.007 0.000 0.818 130 A HN 0.486 nan 8.150 nan 0.000 0.443 131 T N 0.000 114.558 114.554 0.007 0.000 3.816 131 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 131 T CA 0.000 62.103 62.100 0.005 0.000 1.349 131 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658