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_A DATA FIRST_RESID 2 DATA SEQUENCE IRTSELLKRP PVSLPETATI REVATELAKN RVGLAVLTAR DNPKRPVAVV DATA SEQUENCE SERDILRAVA QRLDLDGPAM PIANSPITVL DTDPVHVAAE KMRRHNIRHV DATA SEQUENCE VVVNKNGELV GVLSIRDLCF ERAILLELAT A 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 0.000 176.119 176.117 0.003 0.000 1.063 2 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 2 I CB 0.000 37.992 38.000 -0.014 0.000 1.214 3 R N 2.034 122.540 120.500 0.010 0.000 2.711 3 R HA 0.684 5.021 4.340 -0.005 0.000 0.284 3 R C 1.214 177.526 176.300 0.020 0.000 0.968 3 R CA -0.338 55.775 56.100 0.020 0.000 0.924 3 R CB 1.902 32.213 30.300 0.017 0.000 1.162 3 R HN 0.793 nan 8.270 nan 0.000 0.465 4 T N -1.751 112.818 114.554 0.025 0.000 2.685 4 T HA -0.263 4.085 4.350 -0.005 0.000 0.268 4 T C 1.900 176.610 174.700 0.016 0.000 1.034 4 T CA 2.087 64.200 62.100 0.020 0.000 1.149 4 T CB -0.307 68.574 68.868 0.022 0.000 0.860 4 T HN 0.452 nan 8.240 nan 0.000 0.449 5 S N 1.190 116.899 115.700 0.015 0.000 2.442 5 S HA -0.129 4.338 4.470 -0.005 0.000 0.236 5 S C 1.999 176.607 174.600 0.012 0.000 1.007 5 S CA 1.294 59.502 58.200 0.013 0.000 0.965 5 S CB -0.502 62.705 63.200 0.012 0.000 0.773 5 S HN 0.734 nan 8.310 nan 0.000 0.504 6 E N 0.178 120.385 120.200 0.011 0.000 2.216 6 E HA 0.078 4.425 4.350 -0.005 0.000 0.192 6 E C 1.504 178.110 176.600 0.011 0.000 0.988 6 E CA 0.589 56.995 56.400 0.010 0.000 0.834 6 E CB -0.032 29.673 29.700 0.008 0.000 0.772 6 E HN 0.494 nan 8.360 nan 0.000 0.479 7 L N 1.064 122.294 121.223 0.011 0.000 2.591 7 L HA 0.077 4.414 4.340 -0.005 0.000 0.228 7 L C 0.425 177.303 176.870 0.013 0.000 1.133 7 L CA -0.217 54.629 54.840 0.011 0.000 0.880 7 L CB 0.155 42.218 42.059 0.007 0.000 1.033 7 L HN 0.119 nan 8.230 nan 0.000 0.450 8 L N 2.461 123.692 121.223 0.014 0.000 2.360 8 L HA 0.072 4.409 4.340 -0.005 0.000 0.276 8 L C 1.045 177.924 176.870 0.016 0.000 1.121 8 L CA 0.687 55.537 54.840 0.016 0.000 0.845 8 L CB 1.044 43.112 42.059 0.015 0.000 1.143 8 L HN 0.324 nan 8.230 nan 0.000 0.452 9 K N 3.653 124.064 120.400 0.019 0.000 2.520 9 K HA 0.234 4.551 4.320 -0.005 0.000 0.206 9 K C 0.282 176.893 176.600 0.019 0.000 1.122 9 K CA -0.286 56.012 56.287 0.019 0.000 1.045 9 K CB 1.419 33.932 32.500 0.022 0.000 0.932 9 K HN 0.499 nan 8.250 nan 0.000 0.571 10 R N 1.478 121.990 120.500 0.019 0.000 2.604 10 R HA 0.388 4.725 4.340 -0.005 0.000 0.270 10 R C -2.907 173.403 176.300 0.016 0.000 1.052 10 R CA -1.252 54.859 56.100 0.019 0.000 0.902 10 R CB 1.829 32.143 30.300 0.023 0.000 1.233 10 R HN -0.103 nan 8.270 nan 0.000 0.455 11 P HA 0.181 nan 4.420 nan 0.000 0.271 11 P C -2.525 174.781 177.300 0.010 0.000 1.218 11 P CA -1.018 62.089 63.100 0.011 0.000 0.780 11 P CB 0.147 31.852 31.700 0.008 0.000 0.901 12 P HA -0.017 nan 4.420 nan 0.000 0.263 12 P C -0.581 176.721 177.300 0.002 0.000 1.195 12 P CA 0.223 63.327 63.100 0.006 0.000 0.762 12 P CB 0.294 31.997 31.700 0.004 0.000 0.799 13 V N 4.236 124.150 119.914 -0.000 0.000 2.405 13 V HA 0.280 4.397 4.120 -0.005 0.000 0.264 13 V C 0.863 176.949 176.094 -0.013 0.000 1.048 13 V CA 0.454 62.750 62.300 -0.006 0.000 0.966 13 V CB 0.146 31.965 31.823 -0.007 0.000 1.015 13 V HN 0.851 nan 8.190 nan 0.000 0.477 14 S N 5.725 121.418 115.700 -0.011 0.000 2.579 14 S HA 0.913 5.381 4.470 -0.005 0.000 0.272 14 S C -1.318 173.275 174.600 -0.012 0.000 1.141 14 S CA -0.909 57.282 58.200 -0.014 0.000 0.843 14 S CB 2.097 65.290 63.200 -0.011 0.000 1.122 14 S HN 0.273 nan 8.310 nan 0.000 0.468 15 L N 0.455 121.670 121.223 -0.014 0.000 2.327 15 L HA 0.737 5.074 4.340 -0.005 0.000 0.258 15 L C -2.749 174.114 176.870 -0.011 0.000 1.024 15 L CA -2.071 52.762 54.840 -0.012 0.000 0.825 15 L CB 1.520 43.572 42.059 -0.013 0.000 1.386 15 L HN 0.462 nan 8.230 nan 0.000 0.417 16 P HA 0.103 nan 4.420 nan 0.000 0.272 16 P C 0.094 177.388 177.300 -0.010 0.000 1.223 16 P CA -0.401 62.694 63.100 -0.009 0.000 0.784 16 P CB 0.407 32.103 31.700 -0.007 0.000 0.923 17 E N 0.212 120.406 120.200 -0.010 0.000 2.331 17 E HA -0.186 4.161 4.350 -0.005 0.000 0.199 17 E C 0.829 177.423 176.600 -0.010 0.000 1.008 17 E CA 1.513 57.906 56.400 -0.011 0.000 0.843 17 E CB -0.900 28.794 29.700 -0.011 0.000 0.761 17 E HN 0.473 nan 8.360 nan 0.000 0.507 18 T N -1.572 112.977 114.554 -0.008 0.000 3.148 18 T HA 0.347 4.694 4.350 -0.005 0.000 0.253 18 T C 0.888 175.584 174.700 -0.007 0.000 1.134 18 T CA 0.023 62.119 62.100 -0.007 0.000 1.051 18 T CB 0.078 68.942 68.868 -0.006 0.000 0.959 18 T HN 0.345 nan 8.240 nan 0.000 0.525 19 A N 2.484 125.299 122.820 -0.008 0.000 2.466 19 A HA 0.504 4.821 4.320 -0.005 0.000 0.238 19 A C 1.048 178.627 177.584 -0.009 0.000 1.074 19 A CA -0.134 51.898 52.037 -0.008 0.000 0.774 19 A CB -0.056 18.938 19.000 -0.010 0.000 1.015 19 A HN 0.644 nan 8.150 nan 0.000 0.498 20 T N -0.472 114.077 114.554 -0.008 0.000 2.788 20 T HA 0.436 4.783 4.350 -0.005 0.000 0.280 20 T C 1.279 175.974 174.700 -0.008 0.000 0.984 20 T CA -0.100 61.996 62.100 -0.007 0.000 0.972 20 T CB 0.301 69.166 68.868 -0.006 0.000 1.039 20 T HN 0.373 nan 8.240 nan 0.000 0.530 21 I N -0.055 120.510 120.570 -0.008 0.000 2.252 21 I HA -0.067 4.101 4.170 -0.005 0.000 0.245 21 I C 3.106 179.219 176.117 -0.008 0.000 1.102 21 I CA 1.175 62.470 61.300 -0.008 0.000 1.385 21 I CB -0.381 37.615 38.000 -0.007 0.000 1.064 21 I HN 0.701 nan 8.210 nan 0.000 0.414 22 R N 1.142 121.639 120.500 -0.006 0.000 2.092 22 R HA -0.166 4.171 4.340 -0.005 0.000 0.231 22 R C 2.092 178.389 176.300 -0.005 0.000 1.119 22 R CA 1.403 57.500 56.100 -0.005 0.000 0.970 22 R CB -0.040 30.258 30.300 -0.003 0.000 0.864 22 R HN 0.374 nan 8.270 nan 0.000 0.440 23 E N -0.381 119.815 120.200 -0.006 0.000 2.160 23 E HA -0.167 4.180 4.350 -0.005 0.000 0.195 23 E C 1.887 178.482 176.600 -0.008 0.000 0.991 23 E CA 1.446 57.842 56.400 -0.006 0.000 0.810 23 E CB 0.138 29.834 29.700 -0.006 0.000 0.742 23 E HN 0.176 nan 8.360 nan 0.000 0.466 24 V N 1.069 120.977 119.914 -0.011 0.000 2.323 24 V HA -0.219 3.898 4.120 -0.005 0.000 0.244 24 V C 2.318 178.404 176.094 -0.013 0.000 1.041 24 V CA 1.673 63.964 62.300 -0.014 0.000 1.025 24 V CB -0.672 31.140 31.823 -0.018 0.000 0.656 24 V HN 0.305 nan 8.190 nan 0.000 0.451 25 A N 0.026 122.840 122.820 -0.010 0.000 1.908 25 A HA -0.255 4.062 4.320 -0.005 0.000 0.218 25 A C 2.395 179.976 177.584 -0.005 0.000 1.181 25 A CA 2.665 54.697 52.037 -0.007 0.000 0.627 25 A CB -1.032 17.966 19.000 -0.005 0.000 0.818 25 A HN 0.509 nan 8.150 nan 0.000 0.445 26 T N -0.685 113.866 114.554 -0.004 0.000 2.746 26 T HA -0.124 4.223 4.350 -0.005 0.000 0.267 26 T C 1.916 176.615 174.700 -0.003 0.000 1.039 26 T CA 1.710 63.809 62.100 -0.002 0.000 1.142 26 T CB -0.209 68.657 68.868 -0.002 0.000 0.866 26 T HN 0.598 nan 8.240 nan 0.000 0.444 27 E N 0.950 121.147 120.200 -0.005 0.000 2.072 27 E HA -0.007 4.341 4.350 -0.005 0.000 0.191 27 E C 2.047 178.644 176.600 -0.006 0.000 0.985 27 E CA 0.853 57.249 56.400 -0.006 0.000 0.801 27 E CB -0.491 29.203 29.700 -0.010 0.000 0.750 27 E HN 0.436 nan 8.360 nan 0.000 0.452 28 L N -0.316 120.902 121.223 -0.009 0.000 2.017 28 L HA -0.160 4.177 4.340 -0.005 0.000 0.208 28 L C 2.474 179.345 176.870 0.002 0.000 1.073 28 L CA 1.249 56.084 54.840 -0.008 0.000 0.745 28 L CB -0.584 41.467 42.059 -0.013 0.000 0.894 28 L HN 0.202 nan 8.230 nan 0.000 0.432 29 A N -0.113 122.709 122.820 0.003 0.000 1.898 29 A HA -0.238 4.079 4.320 -0.005 0.000 0.216 29 A C 2.398 179.986 177.584 0.007 0.000 1.181 29 A CA 1.825 53.866 52.037 0.007 0.000 0.620 29 A CB -0.431 18.572 19.000 0.005 0.000 0.819 29 A HN 0.320 nan 8.150 nan 0.000 0.442 30 K N -0.308 120.095 120.400 0.005 0.000 2.057 30 K HA -0.149 4.168 4.320 -0.005 0.000 0.207 30 K C 1.202 177.807 176.600 0.008 0.000 1.049 30 K CA 1.635 57.925 56.287 0.005 0.000 0.931 30 K CB -0.175 32.327 32.500 0.003 0.000 0.714 30 K HN 0.463 nan 8.250 nan 0.000 0.440 31 N N 0.779 119.484 118.700 0.008 0.000 2.412 31 N HA 0.003 4.740 4.740 -0.005 0.000 0.184 31 N C -0.514 175.007 175.510 0.018 0.000 1.101 31 N CA 0.239 53.296 53.050 0.012 0.000 0.881 31 N CB 0.282 38.775 38.487 0.009 0.000 0.969 31 N HN 0.157 nan 8.380 nan 0.000 0.459 32 R N 0.205 120.716 120.500 0.019 0.000 3.267 32 R HA -0.124 4.213 4.340 -0.005 0.000 0.254 32 R C -0.554 175.769 176.300 0.038 0.000 0.993 32 R CA 0.253 56.369 56.100 0.027 0.000 0.670 32 R CB -2.188 28.128 30.300 0.027 0.000 1.125 32 R HN 0.124 nan 8.270 nan 0.000 0.434 33 V N -4.587 115.347 119.914 0.035 0.000 3.102 33 V HA 0.876 4.993 4.120 -0.005 0.000 0.312 33 V C 0.991 177.109 176.094 0.040 0.000 1.135 33 V CA -0.006 62.325 62.300 0.051 0.000 1.022 33 V CB 2.160 34.004 31.823 0.035 0.000 1.056 33 V HN 0.120 nan 8.190 nan 0.000 0.436 34 G N 0.188 109.032 108.800 0.074 0.000 2.744 34 G HA2 0.366 4.323 3.960 -0.005 0.000 0.211 34 G HA3 0.366 4.323 3.960 -0.005 0.000 0.211 34 G C -0.166 174.637 174.900 -0.163 0.000 1.146 34 G CA 0.542 45.668 45.100 0.042 0.000 0.787 34 G HN 0.696 nan 8.290 nan 0.000 0.534 35 L N 0.051 121.081 121.223 -0.322 0.000 2.388 35 L HA 0.837 5.174 4.340 -0.005 0.000 0.264 35 L C -1.084 175.670 176.870 -0.194 0.000 0.998 35 L CA -0.766 53.840 54.840 -0.390 0.000 0.817 35 L CB 2.357 43.926 42.059 -0.817 0.000 1.338 35 L HN 0.013 nan 8.230 nan 0.000 0.414 36 A N 3.411 126.150 122.820 -0.135 0.000 2.374 36 A HA 0.741 5.058 4.320 -0.005 0.000 0.305 36 A C -1.438 176.106 177.584 -0.067 0.000 1.053 36 A CA -0.569 51.420 52.037 -0.079 0.000 0.726 36 A CB 1.575 20.542 19.000 -0.054 0.000 1.229 36 A HN 0.428 nan 8.150 nan 0.000 0.431 37 V N 3.485 123.370 119.914 -0.048 0.000 2.461 37 V HA 0.258 4.375 4.120 -0.005 0.000 0.275 37 V C 0.048 176.125 176.094 -0.027 0.000 1.047 37 V CA -0.122 62.157 62.300 -0.036 0.000 0.955 37 V CB 0.897 32.705 31.823 -0.025 0.000 0.988 37 V HN 0.710 nan 8.190 nan 0.000 0.471 38 L N 5.706 126.914 121.223 -0.026 0.000 2.265 38 L HA 0.479 4.816 4.340 -0.005 0.000 0.288 38 L C 0.711 177.571 176.870 -0.016 0.000 1.058 38 L CA -0.156 54.672 54.840 -0.020 0.000 0.809 38 L CB 1.434 43.481 42.059 -0.020 0.000 1.179 38 L HN 0.818 nan 8.230 nan 0.000 0.429 39 T N 0.213 114.759 114.554 -0.013 0.000 2.944 39 T HA 0.721 5.068 4.350 -0.005 0.000 0.284 39 T C 0.273 174.967 174.700 -0.009 0.000 1.010 39 T CA -0.800 61.294 62.100 -0.010 0.000 1.025 39 T CB 1.861 70.724 68.868 -0.008 0.000 1.079 39 T HN 0.608 nan 8.240 nan 0.000 0.516 40 A N 1.233 124.049 122.820 -0.008 0.000 2.429 40 A HA 0.341 4.658 4.320 -0.005 0.000 0.242 40 A C 1.490 179.070 177.584 -0.006 0.000 1.088 40 A CA -0.396 51.637 52.037 -0.007 0.000 0.784 40 A CB 0.012 19.009 19.000 -0.006 0.000 1.038 40 A HN 0.996 nan 8.150 nan 0.000 0.501 41 R N 0.132 120.628 120.500 -0.006 0.000 2.057 41 R HA -0.078 4.259 4.340 -0.005 0.000 0.229 41 R C 1.411 177.708 176.300 -0.004 0.000 1.136 41 R CA 1.528 57.624 56.100 -0.005 0.000 0.952 41 R CB -0.319 29.978 30.300 -0.005 0.000 0.848 41 R HN 0.893 nan 8.270 nan 0.000 0.430 42 D N -0.212 120.186 120.400 -0.004 0.000 2.149 42 D HA -0.110 4.527 4.640 -0.005 0.000 0.201 42 D C 0.191 176.489 176.300 -0.003 0.000 0.972 42 D CA 0.860 54.858 54.000 -0.003 0.000 0.835 42 D CB -0.299 40.499 40.800 -0.003 0.000 0.966 42 D HN -0.004 nan 8.370 nan 0.000 0.476 43 N N 0.120 118.818 118.700 -0.004 0.000 2.623 43 N HA 0.262 4.999 4.740 -0.005 0.000 0.256 43 N C -2.390 173.118 175.510 -0.004 0.000 1.045 43 N CA -2.035 51.013 53.050 -0.003 0.000 0.863 43 N CB 2.074 40.559 38.487 -0.003 0.000 1.182 43 N HN -0.283 nan 8.380 nan 0.000 0.523 44 P HA -0.005 nan 4.420 nan 0.000 0.230 44 P C 0.559 177.857 177.300 -0.004 0.000 1.158 44 P CA 0.997 64.095 63.100 -0.004 0.000 0.769 44 P CB 0.409 32.107 31.700 -0.003 0.000 0.807 45 K N -0.962 119.436 120.400 -0.003 0.000 2.296 45 K HA -0.006 4.311 4.320 -0.005 0.000 0.200 45 K C 1.172 177.770 176.600 -0.003 0.000 1.048 45 K CA 0.282 56.568 56.287 -0.002 0.000 0.966 45 K CB 0.076 32.575 32.500 -0.001 0.000 0.754 45 K HN 0.067 nan 8.250 nan 0.000 0.466 46 R N 2.604 123.101 120.500 -0.004 0.000 2.216 46 R HA 0.122 4.459 4.340 -0.005 0.000 0.332 46 R C -2.608 173.688 176.300 -0.006 0.000 1.056 46 R CA -1.869 54.228 56.100 -0.005 0.000 0.901 46 R CB 0.753 31.050 30.300 -0.005 0.000 1.039 46 R HN -0.095 nan 8.270 nan 0.000 0.456 47 P HA 0.026 nan 4.420 nan 0.000 0.282 47 P C 0.510 177.803 177.300 -0.012 0.000 1.262 47 P CA -0.112 62.982 63.100 -0.010 0.000 0.773 47 P CB 1.407 33.102 31.700 -0.009 0.000 0.879 48 V N 0.629 120.535 119.914 -0.013 0.000 3.621 48 V HA 0.656 4.773 4.120 -0.005 0.000 0.263 48 V C 0.542 176.625 176.094 -0.018 0.000 1.272 48 V CA 0.614 62.906 62.300 -0.014 0.000 1.080 48 V CB -0.405 31.410 31.823 -0.013 0.000 0.816 48 V HN 0.651 nan 8.190 nan 0.000 0.451 49 A N 0.057 122.866 122.820 -0.020 0.000 2.540 49 A HA 0.823 5.140 4.320 -0.005 0.000 0.291 49 A C -1.049 176.519 177.584 -0.028 0.000 1.083 49 A CA 0.041 52.064 52.037 -0.024 0.000 0.650 49 A CB 1.571 20.558 19.000 -0.022 0.000 1.292 49 A HN 1.429 nan 8.150 nan 0.000 0.435 50 V N -2.160 117.734 119.914 -0.033 0.000 2.925 50 V HA 0.913 5.030 4.120 -0.005 0.000 0.311 50 V C -1.034 175.032 176.094 -0.047 0.000 1.104 50 V CA -0.797 61.476 62.300 -0.045 0.000 0.954 50 V CB 1.390 33.183 31.823 -0.050 0.000 1.022 50 V HN 1.133 nan 8.190 nan 0.000 0.427 51 V N 2.715 122.593 119.914 -0.059 0.000 2.483 51 V HA 0.678 4.795 4.120 -0.005 0.000 0.297 51 V C 0.214 176.262 176.094 -0.076 0.000 1.027 51 V CA 0.009 62.277 62.300 -0.053 0.000 0.855 51 V CB 1.515 33.314 31.823 -0.040 0.000 0.995 51 V HN 1.200 nan 8.190 nan 0.000 0.424 52 S N 2.356 118.016 115.700 -0.067 0.000 2.690 52 S HA 0.317 4.785 4.470 -0.005 0.000 0.291 52 S C 1.250 175.828 174.600 -0.037 0.000 1.138 52 S CA -0.056 58.099 58.200 -0.075 0.000 1.013 52 S CB 1.493 64.664 63.200 -0.048 0.000 1.053 52 S HN 0.939 nan 8.310 nan 0.000 0.539 53 E N 2.022 122.207 120.200 -0.025 0.000 2.209 53 E HA -0.241 4.106 4.350 -0.005 0.000 0.196 53 E C 1.805 178.408 176.600 0.005 0.000 0.993 53 E CA 1.012 57.410 56.400 -0.004 0.000 0.819 53 E CB -0.248 29.458 29.700 0.009 0.000 0.745 53 E HN 0.585 nan 8.360 nan 0.000 0.477 54 R N 1.534 122.041 120.500 0.011 0.000 2.096 54 R HA -0.147 4.190 4.340 -0.005 0.000 0.235 54 R C 1.683 177.987 176.300 0.006 0.000 1.127 54 R CA 2.181 58.289 56.100 0.014 0.000 0.968 54 R CB -0.193 30.121 30.300 0.023 0.000 0.861 54 R HN 0.233 nan 8.270 nan 0.000 0.440 55 D N -0.040 120.359 120.400 -0.002 0.000 2.123 55 D HA -0.109 4.528 4.640 -0.005 0.000 0.200 55 D C 1.971 178.268 176.300 -0.005 0.000 0.976 55 D CA 1.439 55.436 54.000 -0.005 0.000 0.831 55 D CB -0.087 40.705 40.800 -0.012 0.000 0.974 55 D HN 0.332 nan 8.370 nan 0.000 0.469 56 I N 0.739 121.306 120.570 -0.006 0.000 2.286 56 I HA -0.234 3.933 4.170 -0.005 0.000 0.248 56 I C 2.435 178.552 176.117 -0.001 0.000 1.115 56 I CA 0.397 61.695 61.300 -0.004 0.000 1.392 56 I CB -0.102 37.894 38.000 -0.006 0.000 1.065 56 I HN -0.026 nan 8.210 nan 0.000 0.418 57 L N 1.062 122.286 121.223 0.002 0.000 2.042 57 L HA -0.212 4.125 4.340 -0.005 0.000 0.210 57 L C 2.654 179.526 176.870 0.004 0.000 1.076 57 L CA 1.847 56.690 54.840 0.005 0.000 0.749 57 L CB -0.511 41.553 42.059 0.008 0.000 0.893 57 L HN 0.089 nan 8.230 nan 0.000 0.432 58 R N -0.674 119.828 120.500 0.003 0.000 2.092 58 R HA -0.070 4.267 4.340 -0.005 0.000 0.231 58 R C 2.251 178.551 176.300 0.001 0.000 1.119 58 R CA 1.123 57.225 56.100 0.002 0.000 0.970 58 R CB -0.682 29.619 30.300 0.002 0.000 0.864 58 R HN 0.522 nan 8.270 nan 0.000 0.440 59 A N 0.968 123.788 122.820 -0.001 0.000 1.908 59 A HA -0.136 4.181 4.320 -0.005 0.000 0.218 59 A C 2.388 179.972 177.584 -0.000 0.000 1.181 59 A CA 1.539 53.575 52.037 -0.001 0.000 0.627 59 A CB -0.565 18.434 19.000 -0.003 0.000 0.818 59 A HN 0.108 nan 8.150 nan 0.000 0.445 60 V N -0.243 119.671 119.914 0.000 0.000 2.261 60 V HA -0.236 3.881 4.120 -0.005 0.000 0.246 60 V C 3.066 179.161 176.094 0.002 0.000 1.047 60 V CA 1.985 64.286 62.300 0.001 0.000 1.015 60 V CB -1.313 30.511 31.823 0.002 0.000 0.642 60 V HN 0.618 nan 8.190 nan 0.000 0.446 61 A N -0.811 122.011 122.820 0.002 0.000 1.933 61 A HA -0.264 4.053 4.320 -0.005 0.000 0.218 61 A C 2.078 179.663 177.584 0.002 0.000 1.175 61 A CA 1.775 53.814 52.037 0.002 0.000 0.628 61 A CB -0.447 18.555 19.000 0.003 0.000 0.814 61 A HN 0.656 nan 8.150 nan 0.000 0.444 62 Q N -1.299 118.501 119.800 0.001 0.000 2.403 62 Q HA 0.126 4.464 4.340 -0.005 0.000 0.203 62 Q C -0.398 175.602 176.000 0.000 0.000 0.932 62 Q CA -0.137 55.666 55.803 0.001 0.000 0.945 62 Q CB 0.184 28.922 28.738 0.000 0.000 1.045 62 Q HN 0.580 nan 8.270 nan 0.000 0.511 63 R N 0.284 120.784 120.500 0.000 0.000 3.422 63 R HA -0.189 4.148 4.340 -0.005 0.000 0.267 63 R C -0.616 175.684 176.300 -0.001 0.000 1.074 63 R CA 0.241 56.341 56.100 0.000 0.000 0.718 63 R CB -2.586 27.714 30.300 0.000 0.000 1.157 63 R HN 0.285 nan 8.270 nan 0.000 0.440 64 L N 0.316 121.538 121.223 -0.001 0.000 2.472 64 L HA 0.131 4.468 4.340 -0.005 0.000 0.260 64 L C 1.001 177.870 176.870 -0.002 0.000 1.209 64 L CA -0.363 54.477 54.840 -0.002 0.000 0.817 64 L CB 0.277 42.335 42.059 -0.002 0.000 1.106 64 L HN -0.005 nan 8.230 nan 0.000 0.479 65 D N 1.066 121.465 120.400 -0.002 0.000 2.342 65 D HA 0.111 4.748 4.640 -0.005 0.000 0.260 65 D C 0.632 176.930 176.300 -0.003 0.000 1.278 65 D CA -0.102 53.897 54.000 -0.002 0.000 0.910 65 D CB 0.873 41.672 40.800 -0.002 0.000 1.079 65 D HN 0.258 nan 8.370 nan 0.000 0.496 66 L N 3.034 124.256 121.223 -0.002 0.000 2.456 66 L HA -0.000 4.337 4.340 -0.005 0.000 0.224 66 L C 1.461 178.329 176.870 -0.003 0.000 1.148 66 L CA 0.927 55.765 54.840 -0.003 0.000 0.825 66 L CB -0.166 41.892 42.059 -0.002 0.000 0.937 66 L HN 0.412 nan 8.230 nan 0.000 0.450 67 D N -0.464 119.934 120.400 -0.003 0.000 2.339 67 D HA 0.106 4.743 4.640 -0.005 0.000 0.217 67 D C 1.200 177.498 176.300 -0.004 0.000 1.050 67 D CA 0.309 54.307 54.000 -0.003 0.000 0.856 67 D CB 0.196 40.994 40.800 -0.003 0.000 0.922 67 D HN 0.253 nan 8.370 nan 0.000 0.518 68 G N 1.817 110.615 108.800 -0.004 0.000 2.616 68 G HA2 0.297 4.254 3.960 -0.005 0.000 0.268 68 G HA3 0.297 4.254 3.960 -0.005 0.000 0.268 68 G C -2.390 172.506 174.900 -0.005 0.000 1.213 68 G CA -0.844 44.254 45.100 -0.004 0.000 0.926 68 G HN -0.067 nan 8.290 nan 0.000 0.523 69 P HA 0.183 nan 4.420 nan 0.000 0.272 69 P C 0.336 177.631 177.300 -0.008 0.000 1.223 69 P CA 0.183 63.279 63.100 -0.007 0.000 0.784 69 P CB 1.509 33.205 31.700 -0.007 0.000 0.923 70 A N 2.235 125.050 122.820 -0.010 0.000 2.081 70 A HA -0.075 4.242 4.320 -0.005 0.000 0.214 70 A C 2.079 179.655 177.584 -0.013 0.000 1.158 70 A CA 0.847 52.877 52.037 -0.012 0.000 0.724 70 A CB -0.967 18.025 19.000 -0.014 0.000 0.826 70 A HN 0.448 nan 8.150 nan 0.000 0.463 71 M N 0.702 120.295 119.600 -0.012 0.000 2.108 71 M HA -0.048 4.429 4.480 -0.005 0.000 0.261 71 M C -1.058 175.234 176.300 -0.012 0.000 1.066 71 M CA 1.726 57.018 55.300 -0.013 0.000 1.107 71 M CB -1.074 31.519 32.600 -0.011 0.000 1.356 71 M HN 0.149 nan 8.290 nan 0.000 0.406 72 P HA -0.051 nan 4.420 nan 0.000 0.220 72 P C 1.279 178.573 177.300 -0.010 0.000 1.148 72 P CA 1.248 64.342 63.100 -0.010 0.000 0.803 72 P CB -0.572 31.123 31.700 -0.008 0.000 0.782 73 I N -5.455 115.109 120.570 -0.011 0.000 3.793 73 I HA 0.356 4.523 4.170 -0.005 0.000 0.315 73 I C 0.839 176.947 176.117 -0.014 0.000 1.275 73 I CA -0.389 60.904 61.300 -0.011 0.000 1.214 73 I CB -0.305 37.689 38.000 -0.010 0.000 1.018 73 I HN -0.256 nan 8.210 nan 0.000 0.439 74 A N 1.352 124.162 122.820 -0.017 0.000 2.246 74 A HA 0.583 4.900 4.320 -0.005 0.000 0.291 74 A C -0.305 177.266 177.584 -0.021 0.000 1.103 74 A CA -0.560 51.464 52.037 -0.021 0.000 0.844 74 A CB 0.380 19.367 19.000 -0.022 0.000 1.136 74 A HN 0.410 nan 8.150 nan 0.000 0.500 75 N N -0.514 118.171 118.700 -0.025 0.000 2.265 75 N HA 0.329 5.066 4.740 -0.005 0.000 0.300 75 N C -0.904 174.587 175.510 -0.031 0.000 1.148 75 N CA -0.346 52.687 53.050 -0.028 0.000 0.772 75 N CB 1.951 40.421 38.487 -0.029 0.000 1.434 75 N HN 0.540 nan 8.380 nan 0.000 0.481 76 S N 1.359 117.038 115.700 -0.036 0.000 2.516 76 S HA 0.210 4.677 4.470 -0.005 0.000 0.282 76 S C -2.330 172.244 174.600 -0.043 0.000 1.286 76 S CA -0.789 57.388 58.200 -0.038 0.000 1.066 76 S CB -0.175 63.000 63.200 -0.041 0.000 0.884 76 S HN 0.211 nan 8.310 nan 0.000 0.491 77 P HA 0.196 nan 4.420 nan 0.000 0.266 77 P C -0.748 176.530 177.300 -0.036 0.000 1.215 77 P CA 0.039 63.121 63.100 -0.030 0.000 0.763 77 P CB 0.117 31.805 31.700 -0.020 0.000 0.806 78 I N 3.435 123.982 120.570 -0.037 0.000 2.322 78 I HA 0.170 4.337 4.170 -0.005 0.000 0.292 78 I C 1.088 177.205 176.117 0.001 0.000 1.060 78 I CA -0.044 61.233 61.300 -0.039 0.000 1.309 78 I CB 0.579 38.546 38.000 -0.055 0.000 1.415 78 I HN 0.361 nan 8.210 nan 0.000 0.492 79 T N 3.839 118.395 114.554 0.003 0.000 2.950 79 T HA 0.812 5.159 4.350 -0.005 0.000 0.288 79 T C -0.328 174.382 174.700 0.017 0.000 1.035 79 T CA -0.712 61.394 62.100 0.011 0.000 1.028 79 T CB 2.109 70.980 68.868 0.004 0.000 1.109 79 T HN 0.369 nan 8.240 nan 0.000 0.514 80 V N -0.404 119.520 119.914 0.016 0.000 3.007 80 V HA 0.694 4.811 4.120 -0.005 0.000 0.311 80 V C -0.489 175.613 176.094 0.014 0.000 1.120 80 V CA -1.435 60.874 62.300 0.015 0.000 0.980 80 V CB 1.289 33.121 31.823 0.015 0.000 1.033 80 V HN 1.041 nan 8.190 nan 0.000 0.429 81 L N 2.720 123.951 121.223 0.014 0.000 2.452 81 L HA 0.312 4.649 4.340 -0.005 0.000 0.267 81 L C 1.611 178.491 176.870 0.016 0.000 1.188 81 L CA -0.193 54.655 54.840 0.014 0.000 0.821 81 L CB 0.693 42.760 42.059 0.014 0.000 1.102 81 L HN 0.996 nan 8.230 nan 0.000 0.470 82 D N -0.703 119.706 120.400 0.014 0.000 2.219 82 D HA -0.177 4.460 4.640 -0.005 0.000 0.205 82 D C 1.524 177.834 176.300 0.016 0.000 0.970 82 D CA 1.600 55.608 54.000 0.015 0.000 0.851 82 D CB -0.416 40.391 40.800 0.012 0.000 0.943 82 D HN 0.715 nan 8.370 nan 0.000 0.488 83 T N -3.044 111.520 114.554 0.016 0.000 3.081 83 T HA 0.000 4.347 4.350 -0.005 0.000 0.255 83 T C 0.505 175.221 174.700 0.025 0.000 1.113 83 T CA -0.321 61.790 62.100 0.018 0.000 1.082 83 T CB -0.118 68.759 68.868 0.015 0.000 0.939 83 T HN -0.154 nan 8.240 nan 0.000 0.506 84 D N 3.852 124.269 120.400 0.029 0.000 2.399 84 D HA 0.250 4.887 4.640 -0.005 0.000 0.241 84 D C -2.233 174.105 176.300 0.062 0.000 1.133 84 D CA -1.633 52.393 54.000 0.044 0.000 0.890 84 D CB 0.961 41.782 40.800 0.035 0.000 1.201 84 D HN 0.220 nan 8.370 nan 0.000 0.432 85 P HA 0.012 nan 4.420 nan 0.000 0.274 85 P C 0.895 178.305 177.300 0.183 0.000 1.231 85 P CA -0.377 62.803 63.100 0.133 0.000 0.790 85 P CB 0.912 32.703 31.700 0.153 0.000 0.951 86 V N 1.834 121.823 119.914 0.126 0.000 2.490 86 V HA -0.252 3.865 4.120 -0.005 0.000 0.250 86 V C 2.450 178.625 176.094 0.135 0.000 1.061 86 V CA 2.441 64.798 62.300 0.094 0.000 1.064 86 V CB -2.143 29.708 31.823 0.047 0.000 0.670 86 V HN 0.761 nan 8.190 nan 0.000 0.461 87 H N -1.145 117.916 119.070 -0.015 0.000 2.489 87 H HA -0.068 4.485 4.556 -0.004 0.000 0.293 87 H C 1.968 177.285 175.328 -0.019 0.000 1.066 87 H CA 1.300 57.337 56.048 -0.019 0.000 1.305 87 H CB -0.381 29.372 29.762 -0.017 0.000 1.386 87 H HN 0.260 nan 8.280 nan 0.000 0.551 88 V N 1.286 121.063 119.914 -0.228 0.000 2.379 88 V HA -0.192 3.926 4.120 -0.005 0.000 0.245 88 V C 2.921 178.952 176.094 -0.105 0.000 1.044 88 V CA 1.429 63.573 62.300 -0.261 0.000 1.036 88 V CB -0.867 30.867 31.823 -0.150 0.000 0.664 88 V HN 0.745 nan 8.190 nan 0.000 0.453 89 A N 0.184 122.982 122.820 -0.037 0.000 1.902 89 A HA -0.086 4.231 4.320 -0.005 0.000 0.217 89 A C 2.412 179.978 177.584 -0.030 0.000 1.181 89 A CA 1.991 54.018 52.037 -0.017 0.000 0.623 89 A CB -0.751 18.248 19.000 -0.000 0.000 0.818 89 A HN 0.550 nan 8.150 nan 0.000 0.443 90 A N -0.353 122.447 122.820 -0.034 0.000 1.930 90 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 90 A C 1.951 179.497 177.584 -0.063 0.000 1.175 90 A CA 2.090 54.101 52.037 -0.043 0.000 0.627 90 A CB -0.419 18.568 19.000 -0.022 0.000 0.815 90 A HN 0.532 nan 8.150 nan 0.000 0.443 91 E N 0.539 120.686 120.200 -0.089 0.000 2.110 91 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 91 E C 1.881 178.400 176.600 -0.135 0.000 0.988 91 E CA 1.737 58.066 56.400 -0.117 0.000 0.804 91 E CB -0.219 29.384 29.700 -0.162 0.000 0.745 91 E HN 0.613 nan 8.360 nan 0.000 0.458 92 K N -0.440 119.902 120.400 -0.097 0.000 2.103 92 K HA -0.034 4.283 4.320 -0.005 0.000 0.204 92 K C 2.283 178.864 176.600 -0.032 0.000 1.052 92 K CA 1.396 57.643 56.287 -0.066 0.000 0.945 92 K CB -0.154 32.392 32.500 0.077 0.000 0.722 92 K HN 0.247 nan 8.250 nan 0.000 0.443 93 M N 0.247 119.834 119.600 -0.022 0.000 2.117 93 M HA -0.182 4.295 4.480 -0.005 0.000 0.262 93 M C 2.447 178.724 176.300 -0.039 0.000 1.065 93 M CA 1.555 56.847 55.300 -0.014 0.000 1.114 93 M CB -0.265 32.310 32.600 -0.042 0.000 1.361 93 M HN 0.108 nan 8.290 nan 0.000 0.408 94 R N 0.474 120.931 120.500 -0.073 0.000 2.062 94 R HA -0.162 4.175 4.340 -0.005 0.000 0.231 94 R C 2.346 178.585 176.300 -0.103 0.000 1.136 94 R CA 1.785 57.839 56.100 -0.076 0.000 0.948 94 R CB -0.274 29.980 30.300 -0.076 0.000 0.845 94 R HN 0.228 nan 8.270 nan 0.000 0.430 95 R N -0.605 119.777 120.500 -0.196 0.000 2.083 95 R HA -0.156 4.181 4.340 -0.005 0.000 0.237 95 R C 1.442 177.593 176.300 -0.248 0.000 1.137 95 R CA 1.883 57.808 56.100 -0.291 0.000 0.951 95 R CB -0.196 29.797 30.300 -0.512 0.000 0.851 95 R HN 0.464 nan 8.270 nan 0.000 0.434 96 H N -0.513 118.549 119.070 -0.014 0.000 2.539 96 H HA 0.091 4.646 4.556 -0.002 0.000 0.269 96 H C 0.142 175.467 175.328 -0.005 0.000 0.980 96 H CA 0.318 56.361 56.048 -0.008 0.000 1.152 96 H CB -0.159 29.599 29.762 -0.007 0.000 1.407 96 H HN 0.270 nan 8.280 nan 0.000 0.564 97 N N 0.851 119.590 118.700 0.064 0.000 2.727 97 N HA -0.163 4.574 4.740 -0.005 0.000 0.251 97 N C -0.582 174.960 175.510 0.053 0.000 1.040 97 N CA 0.580 53.654 53.050 0.040 0.000 0.712 97 N CB -1.474 37.034 38.487 0.034 0.000 0.912 97 N HN 0.600 nan 8.380 nan 0.000 0.545 98 I N -3.686 116.920 120.570 0.059 0.000 2.892 98 I HA 0.559 4.726 4.170 -0.005 0.000 0.306 98 I C 0.522 176.653 176.117 0.023 0.000 1.078 98 I CA -1.122 60.217 61.300 0.065 0.000 1.032 98 I CB 2.168 40.225 38.000 0.096 0.000 1.229 98 I HN -0.078 nan 8.210 nan 0.000 0.435 99 R N 0.978 121.489 120.500 0.019 0.000 2.546 99 R HA 0.370 4.707 4.340 -0.005 0.000 0.320 99 R C -1.004 175.060 176.300 -0.394 0.000 1.021 99 R CA -0.341 55.668 56.100 -0.151 0.000 1.088 99 R CB 0.153 30.352 30.300 -0.170 0.000 1.278 99 R HN 0.687 nan 8.270 nan 0.000 0.557 100 H N -0.971 118.095 119.070 -0.006 0.000 2.961 100 H HA 0.430 4.983 4.556 -0.004 0.000 0.371 100 H C -1.179 174.150 175.328 0.002 0.000 1.190 100 H CA -1.001 55.043 56.048 -0.006 0.000 1.138 100 H CB 2.312 32.071 29.762 -0.005 0.000 1.816 100 H HN -0.091 nan 8.280 nan 0.000 0.551 101 V N -0.374 119.614 119.914 0.123 0.000 2.733 101 V HA 0.543 4.660 4.120 -0.005 0.000 0.306 101 V C -0.801 175.330 176.094 0.062 0.000 1.084 101 V CA -0.970 61.374 62.300 0.075 0.000 0.905 101 V CB 1.533 33.383 31.823 0.045 0.000 1.010 101 V HN 0.532 nan 8.190 nan 0.000 0.424 102 V N 4.936 124.876 119.914 0.042 0.000 2.427 102 V HA 0.267 4.384 4.120 -0.005 0.000 0.268 102 V C 0.443 176.550 176.094 0.021 0.000 1.046 102 V CA -0.240 62.076 62.300 0.027 0.000 0.970 102 V CB 1.170 33.000 31.823 0.011 0.000 1.001 102 V HN 0.757 nan 8.190 nan 0.000 0.476 103 V N 7.153 127.080 119.914 0.021 0.000 2.432 103 V HA 0.386 4.504 4.120 -0.005 0.000 0.271 103 V C 0.256 176.358 176.094 0.013 0.000 1.046 103 V CA -0.101 62.209 62.300 0.017 0.000 0.945 103 V CB 1.169 33.004 31.823 0.019 0.000 0.992 103 V HN 0.755 nan 8.190 nan 0.000 0.471 104 V N 2.567 122.488 119.914 0.010 0.000 3.113 104 V HA 0.801 4.918 4.120 -0.005 0.000 0.316 104 V C -0.266 175.833 176.094 0.008 0.000 1.125 104 V CA -1.020 61.284 62.300 0.007 0.000 1.026 104 V CB 2.180 34.006 31.823 0.005 0.000 1.080 104 V HN 0.807 nan 8.190 nan 0.000 0.444 105 N N 0.515 119.219 118.700 0.006 0.000 2.566 105 N HA 0.323 5.060 4.740 -0.005 0.000 0.299 105 N C 0.638 176.152 175.510 0.005 0.000 1.277 105 N CA -0.701 52.352 53.050 0.006 0.000 0.965 105 N CB 0.306 38.796 38.487 0.006 0.000 1.142 105 N HN 0.676 nan 8.380 nan 0.000 0.596 106 K N -0.603 119.800 120.400 0.005 0.000 2.147 106 K HA -0.016 4.301 4.320 -0.005 0.000 0.205 106 K C 0.417 177.019 176.600 0.003 0.000 1.049 106 K CA 0.967 57.257 56.287 0.005 0.000 0.936 106 K CB -0.410 32.093 32.500 0.005 0.000 0.722 106 K HN 0.498 nan 8.250 nan 0.000 0.446 107 N N -0.227 118.475 118.700 0.003 0.000 2.494 107 N HA -0.039 4.698 4.740 -0.005 0.000 0.182 107 N C 0.895 176.406 175.510 0.001 0.000 1.076 107 N CA 1.096 54.147 53.050 0.002 0.000 0.908 107 N CB 0.175 38.663 38.487 0.002 0.000 0.967 107 N HN 0.376 nan 8.380 nan 0.000 0.449 108 G N 0.565 109.366 108.800 0.002 0.000 2.140 108 G HA2 -0.231 3.726 3.960 -0.005 0.000 0.211 108 G HA3 -0.231 3.726 3.960 -0.005 0.000 0.211 108 G C -0.510 174.390 174.900 0.000 0.000 1.013 108 G CA -0.300 44.800 45.100 0.001 0.000 0.705 108 G HN 0.388 nan 8.290 nan 0.000 0.508 109 E N -0.683 119.517 120.200 0.001 0.000 2.214 109 E HA 0.548 4.895 4.350 -0.005 0.000 0.274 109 E C 0.022 176.623 176.600 0.002 0.000 0.977 109 E CA -1.204 55.196 56.400 0.001 0.000 0.827 109 E CB 1.921 31.622 29.700 0.001 0.000 1.130 109 E HN 0.166 nan 8.360 nan 0.000 0.394 110 L N 3.648 124.871 121.223 0.001 0.000 2.565 110 L HA -0.023 4.314 4.340 -0.005 0.000 0.275 110 L C 0.207 177.080 176.870 0.004 0.000 1.137 110 L CA 0.603 55.444 54.840 0.002 0.000 0.915 110 L CB 0.495 42.554 42.059 -0.000 0.000 1.232 110 L HN 0.519 nan 8.230 nan 0.000 0.473 111 V N 4.644 124.562 119.914 0.006 0.000 2.492 111 V HA 0.503 4.620 4.120 -0.005 0.000 0.241 111 V C 1.177 177.277 176.094 0.010 0.000 1.041 111 V CA 1.024 63.328 62.300 0.008 0.000 1.057 111 V CB -0.403 31.426 31.823 0.009 0.000 0.711 111 V HN 0.954 nan 8.190 nan 0.000 0.468 112 G N -1.130 107.677 108.800 0.012 0.000 2.427 112 G HA2 0.504 4.462 3.960 -0.005 0.000 0.306 112 G HA3 0.504 4.462 3.960 -0.005 0.000 0.306 112 G C -2.145 172.768 174.900 0.022 0.000 1.280 112 G CA -0.185 44.924 45.100 0.016 0.000 0.837 112 G HN -0.046 nan 8.290 nan 0.000 0.482 113 V N 0.228 120.160 119.914 0.031 0.000 2.638 113 V HA 0.647 4.764 4.120 -0.005 0.000 0.306 113 V C -0.867 175.264 176.094 0.063 0.000 1.052 113 V CA -0.630 61.701 62.300 0.050 0.000 0.885 113 V CB 1.580 33.437 31.823 0.056 0.000 0.999 113 V HN 0.739 nan 8.190 nan 0.000 0.424 114 L N 3.461 124.721 121.223 0.061 0.000 2.331 114 L HA 0.827 5.165 4.340 -0.005 0.000 0.275 114 L C 0.154 177.037 176.870 0.022 0.000 1.022 114 L CA 0.584 55.444 54.840 0.033 0.000 0.812 114 L CB 2.072 44.138 42.059 0.012 0.000 1.257 114 L HN 0.778 nan 8.230 nan 0.000 0.435 115 S N 2.731 118.398 115.700 -0.055 0.000 2.599 115 S HA 0.394 4.861 4.470 -0.005 0.000 0.294 115 S C 1.012 175.474 174.600 -0.230 0.000 1.094 115 S CA -0.655 57.415 58.200 -0.217 0.000 0.931 115 S CB 0.927 64.005 63.200 -0.203 0.000 1.093 115 S HN 0.711 nan 8.310 nan 0.000 0.488 116 I N 2.659 123.044 120.570 -0.308 0.000 2.530 116 I HA -0.109 4.059 4.170 -0.005 0.000 0.257 116 I C 2.485 178.378 176.117 -0.373 0.000 1.179 116 I CA 1.142 62.277 61.300 -0.276 0.000 1.440 116 I CB -0.121 37.729 38.000 -0.250 0.000 1.087 116 I HN 0.759 nan 8.210 nan 0.000 0.440 117 R N 0.572 120.852 120.500 -0.367 0.000 2.120 117 R HA -0.181 4.157 4.340 -0.005 0.000 0.234 117 R C 1.696 177.786 176.300 -0.351 0.000 1.123 117 R CA 1.833 57.656 56.100 -0.462 0.000 0.975 117 R CB -0.135 30.081 30.300 -0.139 0.000 0.866 117 R HN 0.454 nan 8.270 nan 0.000 0.446 118 D N 0.268 120.555 120.400 -0.189 0.000 2.149 118 D HA -0.123 4.514 4.640 -0.005 0.000 0.201 118 D C 1.872 178.110 176.300 -0.103 0.000 0.972 118 D CA 1.018 54.962 54.000 -0.093 0.000 0.835 118 D CB 0.048 40.816 40.800 -0.053 0.000 0.966 118 D HN 0.305 nan 8.370 nan 0.000 0.476 119 L N -0.087 121.044 121.223 -0.153 0.000 2.209 119 L HA 0.009 4.346 4.340 -0.005 0.000 0.207 119 L C 2.239 179.032 176.870 -0.128 0.000 1.094 119 L CA 0.474 55.247 54.840 -0.112 0.000 0.790 119 L CB -0.096 41.902 42.059 -0.102 0.000 0.932 119 L HN 0.067 nan 8.230 nan 0.000 0.447 120 C N -0.751 118.391 119.300 -0.265 0.000 2.590 120 C HA 0.101 4.558 4.460 -0.005 0.000 0.272 120 C C 1.478 176.453 174.990 -0.025 0.000 1.338 120 C CA -0.372 58.501 59.018 -0.241 0.000 1.746 120 C CB -0.459 27.019 27.740 -0.438 0.000 2.020 120 C HN 0.329 nan 8.230 nan 0.000 0.531 121 F N 1.748 121.693 119.950 -0.009 0.000 2.916 121 F HA 0.395 4.920 4.527 -0.004 0.000 0.294 121 F C 0.445 176.243 175.800 -0.004 0.000 1.189 121 F CA -0.656 57.340 58.000 -0.007 0.000 1.369 121 F CB -0.777 38.218 39.000 -0.007 0.000 0.961 121 F HN 0.280 nan 8.300 nan 0.000 0.508 122 E N -0.702 119.584 120.200 0.145 0.000 2.287 122 E HA 0.383 4.730 4.350 -0.005 0.000 0.274 122 E C 0.685 177.319 176.600 0.056 0.000 0.896 122 E CA -0.444 56.007 56.400 0.085 0.000 0.788 122 E CB 1.078 30.813 29.700 0.059 0.000 1.244 122 E HN -0.000 nan 8.360 nan 0.000 0.408 123 R N 2.392 122.920 120.500 0.047 0.000 2.105 123 R HA -0.118 4.220 4.340 -0.005 0.000 0.239 123 R C 1.890 178.203 176.300 0.021 0.000 1.135 123 R CA 1.909 58.028 56.100 0.032 0.000 0.967 123 R CB -0.389 29.926 30.300 0.025 0.000 0.861 123 R HN 0.575 nan 8.270 nan 0.000 0.442 124 A N 0.335 123.166 122.820 0.018 0.000 1.933 124 A HA -0.132 4.185 4.320 -0.005 0.000 0.218 124 A C 2.107 179.694 177.584 0.006 0.000 1.175 124 A CA 1.409 53.452 52.037 0.010 0.000 0.628 124 A CB -0.468 18.537 19.000 0.009 0.000 0.814 124 A HN 0.240 nan 8.150 nan 0.000 0.444 125 I N -0.769 119.806 120.570 0.009 0.000 2.277 125 I HA -0.158 4.009 4.170 -0.005 0.000 0.243 125 I C 2.309 178.428 176.117 0.003 0.000 1.094 125 I CA 0.697 61.999 61.300 0.004 0.000 1.393 125 I CB -0.406 37.594 38.000 0.001 0.000 1.078 125 I HN 0.244 nan 8.210 nan 0.000 0.417 126 L N 0.343 121.571 121.223 0.009 0.000 2.051 126 L HA -0.272 4.065 4.340 -0.005 0.000 0.214 126 L C 2.639 179.513 176.870 0.007 0.000 1.076 126 L CA 1.225 56.071 54.840 0.009 0.000 0.758 126 L CB -0.625 41.447 42.059 0.021 0.000 0.890 126 L HN 0.311 nan 8.230 nan 0.000 0.433 127 L N -0.382 120.844 121.223 0.006 0.000 2.046 127 L HA -0.188 4.149 4.340 -0.005 0.000 0.208 127 L C 2.547 179.414 176.870 -0.005 0.000 1.077 127 L CA 1.803 56.644 54.840 0.001 0.000 0.747 127 L CB -0.607 41.452 42.059 0.000 0.000 0.896 127 L HN 0.193 nan 8.230 nan 0.000 0.432 128 E N -0.382 119.812 120.200 -0.010 0.000 2.152 128 E HA -0.129 4.218 4.350 -0.005 0.000 0.192 128 E C 2.289 178.881 176.600 -0.012 0.000 0.983 128 E CA 1.074 57.460 56.400 -0.023 0.000 0.818 128 E CB -0.235 29.446 29.700 -0.032 0.000 0.758 128 E HN 0.538 nan 8.360 nan 0.000 0.467 129 L N 0.301 121.528 121.223 0.007 0.000 2.201 129 L HA -0.090 4.247 4.340 -0.005 0.000 0.212 129 L C 2.430 179.313 176.870 0.021 0.000 1.105 129 L CA 0.898 55.754 54.840 0.026 0.000 0.775 129 L CB -0.421 41.647 42.059 0.016 0.000 0.913 129 L HN 0.042 nan 8.230 nan 0.000 0.440 130 A N 0.220 123.045 122.820 0.009 0.000 1.930 130 A HA -0.153 4.164 4.320 -0.005 0.000 0.215 130 A C 2.459 180.046 177.584 0.005 0.000 1.176 130 A CA 1.781 53.822 52.037 0.007 0.000 0.632 130 A CB -0.763 18.239 19.000 0.004 0.000 0.819 130 A HN 0.474 nan 8.150 nan 0.000 0.445 131 T N -2.708 111.843 114.554 -0.004 0.000 2.821 131 T HA 0.341 4.688 4.350 -0.005 0.000 0.267 131 T C 1.091 175.785 174.700 -0.010 0.000 1.046 131 T CA 1.460 63.553 62.100 -0.012 0.000 1.139 131 T CB -0.860 67.992 68.868 -0.027 0.000 0.871 131 T HN 2.018 nan 8.240 nan 0.000 0.454 132 A N 0.000 122.819 122.820 -0.002 0.000 2.254 132 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 132 A CA 0.000 52.060 52.037 0.039 0.000 0.836 132 A CB 0.000 19.039 19.000 0.064 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486