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 1y8i_1_D DATA FIRST_RESID 1 DATA SEQUENCE VQLSGEEKAA VLALWDKVNE EEVGGEALGR LLVVYPWTQR FFDSFGDLSN DATA SEQUENCE PGAVMGNPKV KAHGKKVLHS FGEGVHHLDN LKGTFAALSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VVVLARHFGK DFTPELQASY QKVVAGVANA LAHKYH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.072 176.094 -0.037 0.000 1.182 1 V CA 0.000 62.276 62.300 -0.040 0.000 1.235 1 V CB 0.000 31.791 31.823 -0.054 0.000 1.184 2 Q N 1.170 120.946 119.800 -0.039 0.000 2.344 2 Q HA -0.055 4.285 4.340 0.000 0.000 0.320 2 Q C -1.284 174.694 176.000 -0.038 0.000 1.238 2 Q CA 0.774 56.556 55.803 -0.035 0.000 0.798 2 Q CB -1.148 27.574 28.738 -0.027 0.000 0.929 2 Q HN 0.709 nan 8.270 nan 0.000 0.314 3 L N 0.794 121.991 121.223 -0.044 0.000 2.303 3 L HA 0.607 4.947 4.340 0.000 0.000 0.266 3 L C 0.862 177.711 176.870 -0.035 0.000 1.011 3 L CA -0.223 54.590 54.840 -0.044 0.000 0.818 3 L CB 1.400 43.421 42.059 -0.063 0.000 1.326 3 L HN 0.610 nan 8.230 nan 0.000 0.435 4 S N -0.556 115.126 115.700 -0.030 0.000 2.573 4 S HA 0.160 4.630 4.470 0.000 0.000 0.277 4 S C 1.329 175.915 174.600 -0.024 0.000 1.346 4 S CA -0.018 58.168 58.200 -0.023 0.000 1.034 4 S CB 0.712 63.901 63.200 -0.019 0.000 0.879 4 S HN 0.849 nan 8.310 nan 0.000 0.528 5 G N 1.204 109.992 108.800 -0.019 0.000 2.469 5 G HA2 -0.221 3.739 3.960 0.000 0.000 0.219 5 G HA3 -0.221 3.739 3.960 0.000 0.000 0.219 5 G C 1.208 176.099 174.900 -0.015 0.000 1.150 5 G CA 0.995 46.085 45.100 -0.017 0.000 0.763 5 G HN 0.881 nan 8.290 nan 0.000 0.561 6 E N 0.322 120.514 120.200 -0.013 0.000 2.077 6 E HA -0.108 4.242 4.350 0.000 0.000 0.193 6 E C 2.453 179.046 176.600 -0.012 0.000 0.989 6 E CA 1.004 57.398 56.400 -0.009 0.000 0.800 6 E CB -0.123 29.572 29.700 -0.008 0.000 0.746 6 E HN 0.600 nan 8.360 nan 0.000 0.452 7 E N 1.177 121.365 120.200 -0.020 0.000 2.038 7 E HA -0.202 4.148 4.350 0.000 0.000 0.195 7 E C 2.086 178.664 176.600 -0.037 0.000 1.000 7 E CA 0.978 57.360 56.400 -0.029 0.000 0.803 7 E CB -0.072 29.602 29.700 -0.043 0.000 0.750 7 E HN 0.144 nan 8.360 nan 0.000 0.448 8 K N 0.530 120.904 120.400 -0.044 0.000 2.034 8 K HA -0.243 4.077 4.320 0.000 0.000 0.214 8 K C 2.302 178.890 176.600 -0.020 0.000 1.051 8 K CA 1.388 57.646 56.287 -0.049 0.000 0.931 8 K CB -0.379 32.097 32.500 -0.040 0.000 0.715 8 K HN 0.096 nan 8.250 nan 0.000 0.446 9 A N 1.365 124.182 122.820 -0.005 0.000 1.917 9 A HA -0.218 4.102 4.320 0.000 0.000 0.219 9 A C 2.371 179.973 177.584 0.029 0.000 1.182 9 A CA 2.282 54.327 52.037 0.013 0.000 0.633 9 A CB -0.694 18.312 19.000 0.010 0.000 0.819 9 A HN 0.429 nan 8.150 nan 0.000 0.448 10 A N -0.969 121.865 122.820 0.024 0.000 1.897 10 A HA 0.097 4.417 4.320 0.000 0.000 0.215 10 A C 2.237 179.879 177.584 0.095 0.000 1.181 10 A CA 1.558 53.623 52.037 0.047 0.000 0.620 10 A CB -0.836 18.184 19.000 0.033 0.000 0.821 10 A HN 0.374 nan 8.150 nan 0.000 0.443 11 V N -0.182 119.770 119.914 0.064 0.000 2.295 11 V HA -0.220 3.900 4.120 0.000 0.000 0.246 11 V C 2.489 178.684 176.094 0.168 0.000 1.049 11 V CA 1.898 64.252 62.300 0.091 0.000 1.024 11 V CB -0.718 30.966 31.823 -0.230 0.000 0.648 11 V HN 0.478 nan 8.190 nan 0.000 0.447 12 L N 0.329 121.604 121.223 0.086 0.000 2.141 12 L HA -0.053 4.287 4.340 0.000 0.000 0.209 12 L C 2.524 179.508 176.870 0.190 0.000 1.094 12 L CA 2.064 56.985 54.840 0.135 0.000 0.763 12 L CB -1.178 40.940 42.059 0.097 0.000 0.908 12 L HN 0.292 nan 8.230 nan 0.000 0.437 13 A N -1.092 121.807 122.820 0.132 0.000 1.969 13 A HA -0.141 4.179 4.320 0.000 0.000 0.218 13 A C 2.227 179.861 177.584 0.083 0.000 1.169 13 A CA 1.365 53.463 52.037 0.101 0.000 0.635 13 A CB -0.599 18.439 19.000 0.063 0.000 0.810 13 A HN 0.335 nan 8.150 nan 0.000 0.445 14 L N -1.600 119.678 121.223 0.093 0.000 2.131 14 L HA -0.004 4.336 4.340 0.000 0.000 0.206 14 L C 2.104 178.958 176.870 -0.027 0.000 1.087 14 L CA 1.345 56.147 54.840 -0.063 0.000 0.767 14 L CB -0.500 41.509 42.059 -0.084 0.000 0.917 14 L HN 0.659 nan 8.230 nan 0.000 0.441 15 W N 0.450 121.761 121.300 0.017 0.000 2.465 15 W HA -0.165 4.495 4.660 0.000 0.000 0.268 15 W C 1.378 177.941 176.519 0.073 0.000 1.242 15 W CA 1.176 58.550 57.345 0.048 0.000 1.248 15 W CB 0.056 29.547 29.460 0.052 0.000 1.118 15 W HN 0.302 nan 8.180 nan 0.000 0.587 16 D N -0.015 120.492 120.400 0.178 0.000 2.264 16 D HA -0.119 4.521 4.640 0.000 0.000 0.208 16 D C 1.532 177.856 176.300 0.040 0.000 0.966 16 D CA 1.223 55.300 54.000 0.130 0.000 0.864 16 D CB 0.005 40.876 40.800 0.118 0.000 0.933 16 D HN 0.300 nan 8.370 nan 0.000 0.499 17 K N -0.032 120.369 120.400 0.002 0.000 2.367 17 K HA 0.137 4.457 4.320 0.000 0.000 0.194 17 K C 0.277 176.911 176.600 0.057 0.000 1.027 17 K CA -0.066 56.257 56.287 0.061 0.000 1.075 17 K CB 1.463 34.056 32.500 0.154 0.000 0.845 17 K HN -0.103 nan 8.250 nan 0.000 0.529 18 V N 3.137 122.942 119.914 -0.182 0.000 2.488 18 V HA 0.016 4.136 4.120 0.000 0.000 0.277 18 V C 0.133 176.059 176.094 -0.281 0.000 1.046 18 V CA -0.727 61.373 62.300 -0.332 0.000 0.986 18 V CB 0.844 32.095 31.823 -0.953 0.000 0.989 18 V HN 0.252 nan 8.190 nan 0.000 0.475 19 N N 4.311 122.896 118.700 -0.192 0.000 2.437 19 N HA 0.124 4.864 4.740 0.000 0.000 0.243 19 N C 1.009 176.435 175.510 -0.140 0.000 1.041 19 N CA -0.087 52.889 53.050 -0.123 0.000 0.940 19 N CB 1.062 39.498 38.487 -0.085 0.000 1.133 19 N HN 0.686 nan 8.380 nan 0.000 0.506 20 E N 1.993 122.143 120.200 -0.084 0.000 2.209 20 E HA -0.228 4.122 4.350 0.000 0.000 0.196 20 E C 0.899 177.492 176.600 -0.011 0.000 0.993 20 E CA 1.036 57.425 56.400 -0.018 0.000 0.819 20 E CB 0.343 30.117 29.700 0.123 0.000 0.745 20 E HN 0.727 nan 8.360 nan 0.000 0.477 21 E N 0.627 120.816 120.200 -0.018 0.000 2.016 21 E HA -0.171 4.179 4.350 0.000 0.000 0.190 21 E C 1.963 178.544 176.600 -0.032 0.000 0.985 21 E CA 0.701 57.091 56.400 -0.017 0.000 0.802 21 E CB 0.263 29.954 29.700 -0.015 0.000 0.762 21 E HN 0.118 nan 8.360 nan 0.000 0.448 22 E N 0.422 120.597 120.200 -0.042 0.000 2.017 22 E HA -0.168 4.182 4.350 0.000 0.000 0.193 22 E C 2.351 178.915 176.600 -0.059 0.000 0.997 22 E CA 1.060 57.445 56.400 -0.026 0.000 0.804 22 E CB -0.536 29.163 29.700 -0.002 0.000 0.757 22 E HN 0.185 nan 8.360 nan 0.000 0.448 23 V N 1.257 121.073 119.914 -0.164 0.000 2.287 23 V HA -0.218 3.902 4.120 0.000 0.000 0.248 23 V C 2.452 178.452 176.094 -0.157 0.000 1.053 23 V CA 2.175 64.307 62.300 -0.281 0.000 1.027 23 V CB -1.163 30.436 31.823 -0.373 0.000 0.646 23 V HN 0.382 nan 8.190 nan 0.000 0.447 24 G N -0.251 108.496 108.800 -0.089 0.000 2.418 24 G HA2 -0.146 3.814 3.960 0.000 0.000 0.217 24 G HA3 -0.146 3.814 3.960 0.000 0.000 0.217 24 G C 1.639 176.524 174.900 -0.025 0.000 1.158 24 G CA 0.916 45.996 45.100 -0.033 0.000 0.771 24 G HN 0.595 nan 8.290 nan 0.000 0.545 25 G N 0.378 109.164 108.800 -0.024 0.000 2.440 25 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 25 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 25 G C 1.563 176.453 174.900 -0.017 0.000 1.154 25 G CA 1.245 46.336 45.100 -0.015 0.000 0.767 25 G HN 0.545 nan 8.290 nan 0.000 0.552 26 E N 0.348 120.535 120.200 -0.021 0.000 2.072 26 E HA 0.063 4.413 4.350 0.000 0.000 0.190 26 E C 2.784 179.369 176.600 -0.025 0.000 0.982 26 E CA 0.815 57.207 56.400 -0.013 0.000 0.803 26 E CB -0.214 29.501 29.700 0.025 0.000 0.755 26 E HN 0.311 nan 8.360 nan 0.000 0.453 27 A N 1.741 124.535 122.820 -0.044 0.000 1.865 27 A HA -0.181 4.139 4.320 0.000 0.000 0.217 27 A C 2.253 179.835 177.584 -0.003 0.000 1.191 27 A CA 1.183 53.199 52.037 -0.037 0.000 0.623 27 A CB -0.840 18.121 19.000 -0.065 0.000 0.826 27 A HN 0.422 nan 8.150 nan 0.000 0.444 28 L N -0.764 120.460 121.223 0.002 0.000 2.093 28 L HA -0.119 4.221 4.340 0.000 0.000 0.208 28 L C 2.567 179.425 176.870 -0.021 0.000 1.085 28 L CA 1.482 56.325 54.840 0.006 0.000 0.755 28 L CB -0.750 41.316 42.059 0.012 0.000 0.904 28 L HN 0.506 nan 8.230 nan 0.000 0.435 29 G N -0.598 108.189 108.800 -0.021 0.000 2.404 29 G HA2 -0.252 3.708 3.960 0.000 0.000 0.215 29 G HA3 -0.252 3.708 3.960 0.000 0.000 0.215 29 G C 1.659 176.539 174.900 -0.034 0.000 1.174 29 G CA 0.331 45.416 45.100 -0.026 0.000 0.780 29 G HN 0.295 nan 8.290 nan 0.000 0.537 30 R N -0.644 119.836 120.500 -0.033 0.000 2.120 30 R HA 0.038 4.378 4.340 0.000 0.000 0.234 30 R C 2.478 178.740 176.300 -0.063 0.000 1.123 30 R CA 0.907 56.976 56.100 -0.053 0.000 0.975 30 R CB -0.407 29.868 30.300 -0.042 0.000 0.866 30 R HN 0.370 nan 8.270 nan 0.000 0.446 31 L N 1.016 122.237 121.223 -0.003 0.000 2.017 31 L HA -0.156 4.184 4.340 0.000 0.000 0.208 31 L C 1.923 178.788 176.870 -0.008 0.000 1.073 31 L CA 1.648 56.526 54.840 0.064 0.000 0.745 31 L CB -0.239 41.885 42.059 0.108 0.000 0.894 31 L HN 0.130 nan 8.230 nan 0.000 0.432 32 L N -1.741 119.465 121.223 -0.028 0.000 2.131 32 L HA -0.189 4.151 4.340 0.000 0.000 0.210 32 L C 2.295 179.123 176.870 -0.071 0.000 1.092 32 L CA 0.868 55.688 54.840 -0.033 0.000 0.759 32 L CB -0.580 41.465 42.059 -0.024 0.000 0.903 32 L HN 0.158 nan 8.230 nan 0.000 0.435 33 V N -1.270 118.589 119.914 -0.093 0.000 2.379 33 V HA -0.134 3.986 4.120 0.000 0.000 0.243 33 V C 2.240 178.215 176.094 -0.199 0.000 1.035 33 V CA 1.017 63.250 62.300 -0.111 0.000 1.035 33 V CB 0.191 31.960 31.823 -0.091 0.000 0.673 33 V HN 0.155 nan 8.190 nan 0.000 0.457 34 V N -1.297 118.424 119.914 -0.322 0.000 2.809 34 V HA -0.076 4.044 4.120 0.000 0.000 0.256 34 V C 0.589 176.163 176.094 -0.866 0.000 1.080 34 V CA 1.213 63.155 62.300 -0.596 0.000 1.102 34 V CB -0.613 30.731 31.823 -0.797 0.000 0.705 34 V HN 0.632 nan 8.190 nan 0.000 0.475 35 Y N -0.096 119.970 120.300 -0.390 0.000 2.584 35 Y HA 0.361 4.911 4.550 0.000 0.000 0.358 35 Y C -1.506 173.864 175.900 -0.884 0.000 1.028 35 Y CA -3.098 54.422 58.100 -0.966 0.000 1.148 35 Y CB 0.375 38.189 38.460 -1.077 0.000 1.126 35 Y HN 0.078 nan 8.280 nan 0.000 0.658 36 P HA -0.246 nan 4.420 nan 0.000 0.218 36 P C 1.195 178.513 177.300 0.031 0.000 1.150 36 P CA 2.082 65.135 63.100 -0.079 0.000 0.841 36 P CB -0.021 31.705 31.700 0.043 0.000 0.784 37 W N 1.216 122.614 121.300 0.164 0.000 2.611 37 W HA -0.040 4.620 4.660 -0.000 0.000 0.251 37 W C 1.583 178.233 176.519 0.217 0.000 1.265 37 W CA 1.511 58.944 57.345 0.147 0.000 1.295 37 W CB -2.382 27.152 29.460 0.123 0.000 1.129 37 W HN -0.033 nan 8.180 nan 0.000 0.630 38 T N -1.992 112.540 114.554 -0.037 0.000 3.035 38 T HA -0.113 4.237 4.350 0.000 0.000 0.268 38 T C 1.532 176.489 174.700 0.428 0.000 1.109 38 T CA 1.284 63.540 62.100 0.259 0.000 1.119 38 T CB -0.470 68.468 68.868 0.115 0.000 0.900 38 T HN 0.441 nan 8.240 nan 0.000 0.503 39 Q N 0.701 120.662 119.800 0.270 0.000 2.170 39 Q HA -0.016 4.324 4.340 0.000 0.000 0.203 39 Q C 2.564 178.689 176.000 0.208 0.000 0.976 39 Q CA 1.008 56.974 55.803 0.272 0.000 0.858 39 Q CB -0.236 28.593 28.738 0.152 0.000 0.907 39 Q HN 0.536 nan 8.270 nan 0.000 0.433 40 R N -0.241 120.324 120.500 0.109 0.000 2.139 40 R HA -0.160 4.180 4.340 0.000 0.000 0.243 40 R C 1.591 177.726 176.300 -0.276 0.000 1.145 40 R CA 1.334 57.368 56.100 -0.110 0.000 0.976 40 R CB -0.157 29.999 30.300 -0.241 0.000 0.866 40 R HN 0.254 nan 8.270 nan 0.000 0.449 41 F N -1.520 118.307 119.950 -0.206 0.000 2.661 41 F HA -0.007 4.520 4.527 -0.000 0.000 0.298 41 F C 0.753 176.001 175.800 -0.921 0.000 1.137 41 F CA 0.575 58.238 58.000 -0.562 0.000 1.454 41 F CB 0.278 38.831 39.000 -0.745 0.000 1.103 41 F HN -0.077 nan 8.300 nan 0.000 0.577 42 F N -1.126 118.751 119.950 -0.121 0.000 2.805 42 F HA 0.208 4.735 4.527 0.000 0.000 0.317 42 F C 1.241 176.894 175.800 -0.245 0.000 1.146 42 F CA -0.713 57.022 58.000 -0.441 0.000 1.265 42 F CB -0.445 38.198 39.000 -0.595 0.000 0.992 42 F HN -0.163 nan 8.300 nan 0.000 0.511 43 D N 0.396 120.783 120.400 -0.022 0.000 2.221 43 D HA -0.165 4.475 4.640 0.000 0.000 0.204 43 D C 2.286 178.630 176.300 0.073 0.000 0.982 43 D CA 1.798 55.817 54.000 0.032 0.000 0.857 43 D CB 0.028 40.825 40.800 -0.006 0.000 0.934 43 D HN 0.341 nan 8.370 nan 0.000 0.475 44 S N -0.273 115.462 115.700 0.058 0.000 2.481 44 S HA -0.097 4.373 4.470 0.000 0.000 0.231 44 S C 1.779 176.578 174.600 0.331 0.000 0.996 44 S CA 0.158 58.447 58.200 0.148 0.000 0.942 44 S CB -0.438 62.837 63.200 0.125 0.000 0.768 44 S HN 0.037 nan 8.310 nan 0.000 0.520 45 F N 2.949 122.965 119.950 0.111 0.000 2.451 45 F HA 0.343 4.870 4.527 -0.000 0.000 0.299 45 F C 1.947 177.786 175.800 0.065 0.000 1.101 45 F CA -0.073 57.985 58.000 0.096 0.000 1.436 45 F CB -1.120 37.951 39.000 0.119 0.000 1.074 45 F HN 0.546 nan 8.300 nan 0.000 0.553 46 G N -0.277 108.673 108.800 0.250 0.000 2.378 46 G HA2 -0.186 3.774 3.960 0.000 0.000 0.198 46 G HA3 -0.186 3.774 3.960 0.000 0.000 0.198 46 G C -1.072 173.900 174.900 0.122 0.000 1.223 46 G CA -0.491 44.697 45.100 0.146 0.000 1.088 46 G HN 0.106 nan 8.290 nan 0.000 0.530 47 D N 0.902 121.353 120.400 0.086 0.000 2.412 47 D HA 0.385 5.025 4.640 0.000 0.000 0.257 47 D C 1.286 177.630 176.300 0.074 0.000 1.217 47 D CA 0.288 54.329 54.000 0.068 0.000 0.897 47 D CB 0.131 40.959 40.800 0.047 0.000 1.132 47 D HN 0.492 nan 8.370 nan 0.000 0.493 48 L N 2.922 124.190 121.223 0.074 0.000 3.184 48 L HA 0.057 4.397 4.340 0.000 0.000 0.283 48 L C 2.050 178.950 176.870 0.050 0.000 1.218 48 L CA -0.122 54.760 54.840 0.070 0.000 1.028 48 L CB 0.080 42.196 42.059 0.095 0.000 1.400 48 L HN 0.362 nan 8.230 nan 0.000 0.591 49 S N 0.739 116.465 115.700 0.043 0.000 2.402 49 S HA -0.156 4.314 4.470 0.000 0.000 0.233 49 S C 0.728 175.342 174.600 0.024 0.000 1.030 49 S CA 1.370 59.590 58.200 0.033 0.000 1.003 49 S CB -0.658 62.559 63.200 0.029 0.000 0.813 49 S HN 0.720 nan 8.310 nan 0.000 0.477 50 N N -0.260 118.451 118.700 0.019 0.000 2.284 50 N HA 0.496 5.236 4.740 0.000 0.000 0.289 50 N C -2.543 172.969 175.510 0.003 0.000 1.179 50 N CA -2.155 50.901 53.050 0.009 0.000 0.774 50 N CB 1.213 39.704 38.487 0.007 0.000 1.548 50 N HN -0.204 nan 8.380 nan 0.000 0.473 51 P HA -0.149 nan 4.420 nan 0.000 0.217 51 P C 1.129 178.422 177.300 -0.012 0.000 1.148 51 P CA 1.839 64.931 63.100 -0.014 0.000 0.828 51 P CB -0.123 31.563 31.700 -0.023 0.000 0.783 52 G N 0.177 108.972 108.800 -0.008 0.000 2.403 52 G HA2 -0.092 3.868 3.960 0.000 0.000 0.216 52 G HA3 -0.092 3.868 3.960 0.000 0.000 0.216 52 G C 1.788 176.686 174.900 -0.003 0.000 1.154 52 G CA 0.804 45.899 45.100 -0.008 0.000 0.784 52 G HN 0.381 nan 8.290 nan 0.000 0.538 53 A N -0.029 122.793 122.820 0.004 0.000 2.016 53 A HA 0.262 4.582 4.320 0.000 0.000 0.217 53 A C 2.498 180.091 177.584 0.015 0.000 1.162 53 A CA 1.342 53.385 52.037 0.011 0.000 0.662 53 A CB -0.272 18.739 19.000 0.019 0.000 0.812 53 A HN 0.208 nan 8.150 nan 0.000 0.450 54 V N -0.090 119.831 119.914 0.013 0.000 2.323 54 V HA -0.199 3.921 4.120 0.000 0.000 0.244 54 V C 2.573 178.669 176.094 0.003 0.000 1.041 54 V CA 1.803 64.113 62.300 0.016 0.000 1.025 54 V CB -0.514 31.314 31.823 0.008 0.000 0.656 54 V HN 0.483 nan 8.190 nan 0.000 0.451 55 M N 0.356 119.952 119.600 -0.007 0.000 2.296 55 M HA 0.013 4.493 4.480 0.000 0.000 0.265 55 M C 2.169 178.461 176.300 -0.014 0.000 1.064 55 M CA 1.738 57.030 55.300 -0.014 0.000 1.109 55 M CB -1.657 30.932 32.600 -0.020 0.000 1.396 55 M HN 0.413 nan 8.290 nan 0.000 0.430 56 G N 0.062 108.855 108.800 -0.011 0.000 2.551 56 G HA2 -0.103 3.857 3.960 0.000 0.000 0.216 56 G HA3 -0.103 3.857 3.960 0.000 0.000 0.216 56 G C 0.829 175.720 174.900 -0.015 0.000 1.137 56 G CA -0.205 44.887 45.100 -0.013 0.000 0.798 56 G HN 0.393 nan 8.290 nan 0.000 0.536 57 N N 1.200 119.895 118.700 -0.009 0.000 2.411 57 N HA 0.049 4.789 4.740 0.000 0.000 0.261 57 N C -1.573 173.910 175.510 -0.047 0.000 1.248 57 N CA -0.965 52.076 53.050 -0.016 0.000 0.885 57 N CB 1.841 40.335 38.487 0.011 0.000 1.062 57 N HN -0.065 nan 8.380 nan 0.000 0.471 58 P HA -0.012 nan 4.420 nan 0.000 0.222 58 P C 0.739 177.952 177.300 -0.146 0.000 1.153 58 P CA 1.163 64.213 63.100 -0.082 0.000 0.798 58 P CB 0.369 32.029 31.700 -0.067 0.000 0.796 59 K N -0.692 119.558 120.400 -0.250 0.000 2.228 59 K HA 0.013 4.333 4.320 0.000 0.000 0.202 59 K C 1.805 178.100 176.600 -0.507 0.000 1.051 59 K CA 0.808 56.776 56.287 -0.532 0.000 0.960 59 K CB -0.511 31.409 32.500 -0.967 0.000 0.743 59 K HN 0.051 nan 8.250 nan 0.000 0.458 60 V N 2.000 121.782 119.914 -0.221 0.000 2.453 60 V HA -0.213 3.907 4.120 0.000 0.000 0.247 60 V C 1.978 178.070 176.094 -0.004 0.000 1.048 60 V CA 1.652 63.941 62.300 -0.018 0.000 1.049 60 V CB -0.293 31.544 31.823 0.023 0.000 0.672 60 V HN 0.281 nan 8.190 nan 0.000 0.457 61 K N 0.453 120.831 120.400 -0.038 0.000 2.057 61 K HA -0.051 4.269 4.320 0.000 0.000 0.206 61 K C 2.321 178.913 176.600 -0.012 0.000 1.050 61 K CA 1.386 57.660 56.287 -0.022 0.000 0.935 61 K CB -0.393 32.088 32.500 -0.032 0.000 0.715 61 K HN 0.445 nan 8.250 nan 0.000 0.439 62 A N 1.135 123.935 122.820 -0.034 0.000 1.877 62 A HA -0.221 4.099 4.320 0.000 0.000 0.216 62 A C 2.005 179.625 177.584 0.061 0.000 1.186 62 A CA 1.826 53.857 52.037 -0.011 0.000 0.620 62 A CB -0.747 18.222 19.000 -0.052 0.000 0.822 62 A HN 0.369 nan 8.150 nan 0.000 0.443 63 H N -0.432 118.638 119.070 -0.001 0.000 2.428 63 H HA 0.064 4.620 4.556 0.000 0.000 0.296 63 H C 2.086 177.494 175.328 0.135 0.000 1.062 63 H CA 1.392 57.521 56.048 0.134 0.000 1.350 63 H CB -0.474 29.479 29.762 0.319 0.000 1.403 63 H HN 0.342 nan 8.280 nan 0.000 0.533 64 G N 0.474 109.299 108.800 0.041 0.000 2.418 64 G HA2 -0.320 3.640 3.960 0.000 0.000 0.217 64 G HA3 -0.320 3.640 3.960 0.000 0.000 0.217 64 G C 1.710 176.610 174.900 0.000 0.000 1.158 64 G CA 0.788 45.885 45.100 -0.004 0.000 0.771 64 G HN 0.448 nan 8.290 nan 0.000 0.545 65 K N 0.582 120.991 120.400 0.015 0.000 2.057 65 K HA -0.082 4.238 4.320 0.000 0.000 0.207 65 K C 2.467 179.115 176.600 0.082 0.000 1.049 65 K CA 1.329 57.642 56.287 0.043 0.000 0.931 65 K CB -0.173 32.342 32.500 0.025 0.000 0.714 65 K HN 0.218 nan 8.250 nan 0.000 0.440 66 K N 0.201 120.624 120.400 0.040 0.000 2.063 66 K HA -0.119 4.201 4.320 0.000 0.000 0.208 66 K C 2.038 178.703 176.600 0.108 0.000 1.048 66 K CA 1.494 57.824 56.287 0.070 0.000 0.928 66 K CB -0.083 32.443 32.500 0.043 0.000 0.713 66 K HN -0.003 nan 8.250 nan 0.000 0.442 67 V N 1.773 121.695 119.914 0.015 0.000 2.295 67 V HA -0.232 3.888 4.120 0.000 0.000 0.246 67 V C 2.231 178.510 176.094 0.308 0.000 1.049 67 V CA 1.379 63.753 62.300 0.123 0.000 1.024 67 V CB -0.347 31.519 31.823 0.073 0.000 0.648 67 V HN 0.330 nan 8.190 nan 0.000 0.447 68 L N -0.378 121.010 121.223 0.275 0.000 2.131 68 L HA -0.185 4.155 4.340 0.000 0.000 0.210 68 L C 2.422 179.575 176.870 0.472 0.000 1.092 68 L CA 2.165 57.229 54.840 0.373 0.000 0.759 68 L CB -1.332 40.856 42.059 0.215 0.000 0.903 68 L HN 0.517 nan 8.230 nan 0.000 0.435 69 H N -1.224 118.009 119.070 0.273 0.000 2.423 69 H HA -0.115 4.441 4.556 0.000 0.000 0.297 69 H C 2.504 177.967 175.328 0.225 0.000 1.075 69 H CA 1.676 57.878 56.048 0.256 0.000 1.342 69 H CB 0.341 30.200 29.762 0.163 0.000 1.395 69 H HN 0.164 nan 8.280 nan 0.000 0.530 70 S N -1.103 114.736 115.700 0.232 0.000 2.383 70 S HA -0.130 4.340 4.470 0.000 0.000 0.227 70 S C 1.903 176.570 174.600 0.112 0.000 1.026 70 S CA 1.067 59.335 58.200 0.112 0.000 0.981 70 S CB -0.499 62.797 63.200 0.160 0.000 0.818 70 S HN 0.435 nan 8.310 nan 0.000 0.472 71 F N 1.880 121.907 119.950 0.128 0.000 2.171 71 F HA 0.052 4.579 4.527 0.000 0.000 0.300 71 F C 2.542 178.184 175.800 -0.264 0.000 1.090 71 F CA 1.199 59.221 58.000 0.037 0.000 1.293 71 F CB -0.874 38.176 39.000 0.084 0.000 1.013 71 F HN 0.359 nan 8.300 nan 0.000 0.486 72 G N -0.635 108.117 108.800 -0.080 0.000 2.442 72 G HA2 -0.229 3.731 3.960 0.000 0.000 0.219 72 G HA3 -0.229 3.731 3.960 0.000 0.000 0.219 72 G C 1.626 176.309 174.900 -0.362 0.000 1.141 72 G CA 0.769 45.599 45.100 -0.450 0.000 0.763 72 G HN 0.211 nan 8.290 nan 0.000 0.554 73 E N 0.627 120.714 120.200 -0.188 0.000 2.106 73 E HA -0.068 4.282 4.350 0.000 0.000 0.192 73 E C 2.759 179.336 176.600 -0.037 0.000 0.984 73 E CA 1.013 57.367 56.400 -0.077 0.000 0.806 73 E CB -0.711 28.875 29.700 -0.191 0.000 0.750 73 E HN 0.377 nan 8.360 nan 0.000 0.458 74 G N 0.784 109.537 108.800 -0.079 0.000 2.402 74 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 74 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 74 G C 1.805 176.634 174.900 -0.119 0.000 1.162 74 G CA 0.729 45.860 45.100 0.051 0.000 0.777 74 G HN 0.190 nan 8.290 nan 0.000 0.539 75 V N 0.396 120.093 119.914 -0.362 0.000 2.594 75 V HA -0.147 3.973 4.120 0.000 0.000 0.253 75 V C 2.027 177.833 176.094 -0.479 0.000 1.069 75 V CA 1.800 63.782 62.300 -0.530 0.000 1.082 75 V CB -0.679 30.565 31.823 -0.966 0.000 0.680 75 V HN 0.556 nan 8.190 nan 0.000 0.469 76 H N -1.880 117.009 119.070 -0.302 0.000 2.529 76 H HA 0.211 4.768 4.556 0.000 0.000 0.277 76 H C 0.509 175.507 175.328 -0.550 0.000 1.004 76 H CA 0.184 56.003 56.048 -0.381 0.000 1.167 76 H CB 0.243 29.753 29.762 -0.420 0.000 1.445 76 H HN 0.430 nan 8.280 nan 0.000 0.554 77 H N 0.317 119.361 119.070 -0.043 0.000 2.901 77 H HA 0.107 4.663 4.556 0.000 0.000 0.227 77 H C 0.951 176.244 175.328 -0.057 0.000 1.390 77 H CA -0.036 55.982 56.048 -0.050 0.000 1.120 77 H CB 0.349 30.066 29.762 -0.075 0.000 2.131 77 H HN 0.304 nan 8.280 nan 0.000 0.549 78 L N -0.309 120.914 121.223 0.000 0.000 2.349 78 L HA -0.148 4.192 4.340 0.000 0.000 0.220 78 L C 1.406 178.271 176.870 -0.010 0.000 1.130 78 L CA 1.107 55.932 54.840 -0.025 0.000 0.791 78 L CB 0.042 42.058 42.059 -0.071 0.000 0.918 78 L HN 0.124 nan 8.230 nan 0.000 0.444 79 D N -0.591 119.813 120.400 0.007 0.000 2.323 79 D HA -0.057 4.583 4.640 0.000 0.000 0.209 79 D C 0.956 177.256 176.300 -0.001 0.000 0.973 79 D CA 0.782 54.782 54.000 -0.000 0.000 0.874 79 D CB 0.091 40.893 40.800 0.004 0.000 0.930 79 D HN 0.311 nan 8.370 nan 0.000 0.521 80 N N 0.556 119.265 118.700 0.015 0.000 2.723 80 N HA 0.126 4.866 4.740 0.000 0.000 0.290 80 N C 0.896 176.400 175.510 -0.010 0.000 1.882 80 N CA -0.066 52.975 53.050 -0.015 0.000 0.851 80 N CB 0.420 38.884 38.487 -0.039 0.000 1.234 80 N HN -0.087 nan 8.380 nan 0.000 0.491 81 L N 0.462 121.696 121.223 0.018 0.000 2.056 81 L HA -0.129 4.211 4.340 0.000 0.000 0.207 81 L C 2.620 179.549 176.870 0.099 0.000 1.078 81 L CA 1.095 55.994 54.840 0.099 0.000 0.749 81 L CB -0.297 41.789 42.059 0.046 0.000 0.901 81 L HN 0.399 nan 8.230 nan 0.000 0.433 82 K N 0.449 120.837 120.400 -0.019 0.000 2.020 82 K HA -0.201 4.119 4.320 0.000 0.000 0.212 82 K C 1.962 178.528 176.600 -0.057 0.000 1.050 82 K CA 1.844 58.076 56.287 -0.091 0.000 0.929 82 K CB -0.374 32.000 32.500 -0.211 0.000 0.714 82 K HN 0.367 nan 8.250 nan 0.000 0.443 83 G N -0.422 108.333 108.800 -0.076 0.000 2.443 83 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 83 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 83 G C 1.346 176.164 174.900 -0.136 0.000 1.131 83 G CA 1.130 46.175 45.100 -0.090 0.000 0.775 83 G HN 0.349 nan 8.290 nan 0.000 0.547 84 T N 0.573 115.020 114.554 -0.178 0.000 2.857 84 T HA 0.010 4.360 4.350 0.000 0.000 0.266 84 T C 1.556 175.940 174.700 -0.526 0.000 1.048 84 T CA 0.661 62.530 62.100 -0.385 0.000 1.139 84 T CB -0.215 68.374 68.868 -0.466 0.000 0.874 84 T HN 0.279 nan 8.240 nan 0.000 0.455 85 F N 0.616 120.487 119.950 -0.131 0.000 2.695 85 F HA 0.523 5.050 4.527 0.000 0.000 0.303 85 F C 2.116 177.873 175.800 -0.071 0.000 1.091 85 F CA -0.542 57.382 58.000 -0.126 0.000 1.300 85 F CB -0.410 38.479 39.000 -0.184 0.000 1.071 85 F HN 0.058 nan 8.300 nan 0.000 0.578 86 A N 0.899 123.760 122.820 0.070 0.000 1.896 86 A HA -0.295 4.025 4.320 0.000 0.000 0.220 86 A C 2.503 180.119 177.584 0.053 0.000 1.206 86 A CA 2.510 54.598 52.037 0.086 0.000 0.647 86 A CB -1.226 17.802 19.000 0.046 0.000 0.828 86 A HN 0.345 nan 8.150 nan 0.000 0.455 87 A N -0.722 122.106 122.820 0.014 0.000 1.877 87 A HA -0.009 4.311 4.320 0.000 0.000 0.216 87 A C 2.166 179.777 177.584 0.046 0.000 1.186 87 A CA 1.519 53.563 52.037 0.013 0.000 0.620 87 A CB -0.644 18.351 19.000 -0.009 0.000 0.822 87 A HN 0.500 nan 8.150 nan 0.000 0.443 88 L N -0.457 120.813 121.223 0.078 0.000 2.265 88 L HA -0.131 4.209 4.340 0.000 0.000 0.215 88 L C 2.797 179.775 176.870 0.181 0.000 1.117 88 L CA 1.236 56.178 54.840 0.172 0.000 0.782 88 L CB -0.305 41.871 42.059 0.196 0.000 0.914 88 L HN 0.490 nan 8.230 nan 0.000 0.441 89 S N -0.329 115.420 115.700 0.082 0.000 2.387 89 S HA -0.212 4.258 4.470 0.000 0.000 0.226 89 S C 1.925 176.515 174.600 -0.017 0.000 1.026 89 S CA 1.399 59.611 58.200 0.019 0.000 0.972 89 S CB 0.035 63.258 63.200 0.038 0.000 0.814 89 S HN 0.503 nan 8.310 nan 0.000 0.477 90 E N 0.141 120.333 120.200 -0.014 0.000 2.072 90 E HA -0.131 4.219 4.350 0.000 0.000 0.190 90 E C 2.118 178.681 176.600 -0.062 0.000 0.982 90 E CA 1.177 57.541 56.400 -0.060 0.000 0.803 90 E CB -0.284 29.391 29.700 -0.041 0.000 0.755 90 E HN 0.478 nan 8.360 nan 0.000 0.453 91 L N 0.631 121.844 121.223 -0.018 0.000 1.989 91 L HA -0.196 4.144 4.340 0.000 0.000 0.211 91 L C 1.971 178.764 176.870 -0.130 0.000 1.071 91 L CA 2.208 57.004 54.840 -0.073 0.000 0.749 91 L CB -0.590 41.428 42.059 -0.069 0.000 0.890 91 L HN 0.192 nan 8.230 nan 0.000 0.431 92 H N -1.837 117.225 119.070 -0.014 0.000 2.428 92 H HA -0.040 4.516 4.556 0.000 0.000 0.296 92 H C 2.164 177.531 175.328 0.064 0.000 1.062 92 H CA 1.727 57.816 56.048 0.068 0.000 1.350 92 H CB -0.337 29.529 29.762 0.174 0.000 1.403 92 H HN 0.425 nan 8.280 nan 0.000 0.533 93 C N -0.044 119.266 119.300 0.016 0.000 2.668 93 C HA -0.010 4.450 4.460 0.000 0.000 0.283 93 C C 2.207 177.023 174.990 -0.291 0.000 1.317 93 C CA 0.500 59.362 59.018 -0.261 0.000 1.696 93 C CB -0.175 27.062 27.740 -0.837 0.000 2.138 93 C HN 0.561 nan 8.230 nan 0.000 0.520 94 D N 0.999 121.223 120.400 -0.294 0.000 2.103 94 D HA -0.069 4.571 4.640 0.000 0.000 0.199 94 D C 2.127 178.149 176.300 -0.465 0.000 0.978 94 D CA 1.247 55.071 54.000 -0.294 0.000 0.829 94 D CB -0.298 40.408 40.800 -0.157 0.000 0.981 94 D HN 0.434 nan 8.370 nan 0.000 0.464 95 K N -0.198 120.013 120.400 -0.315 0.000 2.044 95 K HA 0.163 4.483 4.320 0.000 0.000 0.204 95 K C 2.115 178.571 176.600 -0.240 0.000 1.045 95 K CA 0.483 56.626 56.287 -0.241 0.000 0.951 95 K CB 0.007 32.430 32.500 -0.128 0.000 0.738 95 K HN 0.030 nan 8.250 nan 0.000 0.443 96 L N -0.381 120.732 121.223 -0.183 0.000 2.375 96 L HA 0.066 4.406 4.340 0.000 0.000 0.215 96 L C -0.237 176.745 176.870 0.187 0.000 1.108 96 L CA 0.047 54.888 54.840 0.002 0.000 0.830 96 L CB -0.243 41.794 42.059 -0.037 0.000 0.959 96 L HN 0.405 nan 8.230 nan 0.000 0.457 97 H N -0.499 118.678 119.070 0.180 0.000 2.819 97 H HA -0.097 4.459 4.556 0.000 0.000 0.323 97 H C -0.473 175.019 175.328 0.274 0.000 1.243 97 H CA 0.046 56.234 56.048 0.232 0.000 1.163 97 H CB -1.911 27.956 29.762 0.175 0.000 1.493 97 H HN 0.016 nan 8.280 nan 0.000 0.434 98 V N 0.984 121.070 119.914 0.287 0.000 2.509 98 V HA 0.069 4.189 4.120 0.000 0.000 0.284 98 V C 1.021 177.115 176.094 0.000 0.000 1.047 98 V CA -0.390 61.960 62.300 0.083 0.000 0.952 98 V CB 1.856 33.625 31.823 -0.090 0.000 0.988 98 V HN 0.388 nan 8.190 nan 0.000 0.469 99 D N 5.396 125.739 120.400 -0.094 0.000 2.390 99 D HA 0.193 4.833 4.640 0.000 0.000 0.249 99 D C -1.589 174.401 176.300 -0.516 0.000 1.144 99 D CA -1.151 52.701 54.000 -0.246 0.000 0.880 99 D CB 1.647 42.348 40.800 -0.165 0.000 1.182 99 D HN 0.275 nan 8.370 nan 0.000 0.451 100 P HA -0.178 nan 4.420 nan 0.000 0.218 100 P C 0.848 177.901 177.300 -0.411 0.000 1.146 100 P CA 0.843 63.595 63.100 -0.579 0.000 0.813 100 P CB 0.197 31.787 31.700 -0.184 0.000 0.778 101 E N 0.052 120.089 120.200 -0.273 0.000 2.160 101 E HA -0.202 4.148 4.350 0.000 0.000 0.195 101 E C 1.710 178.234 176.600 -0.127 0.000 0.991 101 E CA 1.415 57.728 56.400 -0.145 0.000 0.810 101 E CB -0.997 28.636 29.700 -0.111 0.000 0.742 101 E HN 0.181 nan 8.360 nan 0.000 0.466 102 N N -0.306 118.273 118.700 -0.201 0.000 2.223 102 N HA -0.137 4.603 4.740 0.000 0.000 0.185 102 N C 1.398 176.929 175.510 0.034 0.000 1.016 102 N CA 1.024 54.016 53.050 -0.097 0.000 0.863 102 N CB -0.307 38.129 38.487 -0.085 0.000 0.983 102 N HN 0.237 nan 8.380 nan 0.000 0.429 103 F N 1.766 121.724 119.950 0.013 0.000 2.171 103 F HA -0.023 4.504 4.527 0.000 0.000 0.300 103 F C 2.378 178.194 175.800 0.027 0.000 1.090 103 F CA 0.659 58.660 58.000 0.000 0.000 1.293 103 F CB -0.736 38.238 39.000 -0.044 0.000 1.013 103 F HN -0.024 nan 8.300 nan 0.000 0.486 104 R N 0.118 120.733 120.500 0.191 0.000 2.092 104 R HA -0.067 4.273 4.340 0.000 0.000 0.231 104 R C 2.239 178.598 176.300 0.099 0.000 1.119 104 R CA 1.041 57.217 56.100 0.127 0.000 0.970 104 R CB -0.697 29.647 30.300 0.074 0.000 0.864 104 R HN 0.282 nan 8.270 nan 0.000 0.440 105 L N 0.426 121.672 121.223 0.037 0.000 2.046 105 L HA -0.183 4.157 4.340 0.000 0.000 0.208 105 L C 2.309 179.234 176.870 0.092 0.000 1.077 105 L CA 0.729 55.553 54.840 -0.026 0.000 0.747 105 L CB -0.411 41.464 42.059 -0.307 0.000 0.896 105 L HN 0.189 nan 8.230 nan 0.000 0.432 106 L N 0.176 121.480 121.223 0.135 0.000 2.141 106 L HA -0.018 4.322 4.340 0.000 0.000 0.209 106 L C 2.291 179.257 176.870 0.161 0.000 1.094 106 L CA 1.911 56.855 54.840 0.174 0.000 0.763 106 L CB -1.111 41.088 42.059 0.233 0.000 0.908 106 L HN 0.112 nan 8.230 nan 0.000 0.437 107 G N -0.613 108.308 108.800 0.201 0.000 2.418 107 G HA2 -0.280 3.680 3.960 0.000 0.000 0.217 107 G HA3 -0.280 3.680 3.960 0.000 0.000 0.217 107 G C 1.433 176.403 174.900 0.117 0.000 1.158 107 G CA 0.708 45.926 45.100 0.197 0.000 0.771 107 G HN 0.445 nan 8.290 nan 0.000 0.545 108 N N 0.404 119.179 118.700 0.124 0.000 2.188 108 N HA -0.077 4.663 4.740 0.000 0.000 0.184 108 N C 2.333 177.903 175.510 0.099 0.000 1.018 108 N CA 0.919 54.040 53.050 0.119 0.000 0.858 108 N CB -0.413 38.150 38.487 0.127 0.000 0.989 108 N HN 0.179 nan 8.380 nan 0.000 0.426 109 V N 2.212 122.190 119.914 0.108 0.000 2.343 109 V HA -0.159 3.961 4.120 0.000 0.000 0.247 109 V C 2.435 178.531 176.094 0.002 0.000 1.051 109 V CA 1.016 63.365 62.300 0.080 0.000 1.036 109 V CB -0.496 31.395 31.823 0.114 0.000 0.654 109 V HN 0.311 nan 8.190 nan 0.000 0.451 110 L N -0.132 121.069 121.223 -0.036 0.000 2.012 110 L HA -0.181 4.159 4.340 0.000 0.000 0.210 110 L C 2.473 179.266 176.870 -0.128 0.000 1.073 110 L CA 1.890 56.646 54.840 -0.140 0.000 0.748 110 L CB -0.233 41.651 42.059 -0.293 0.000 0.891 110 L HN 0.205 nan 8.230 nan 0.000 0.431 111 V N -0.429 119.463 119.914 -0.036 0.000 2.332 111 V HA -0.288 3.832 4.120 0.000 0.000 0.248 111 V C 2.542 178.602 176.094 -0.057 0.000 1.055 111 V CA 1.683 63.990 62.300 0.011 0.000 1.038 111 V CB -0.368 31.564 31.823 0.181 0.000 0.651 111 V HN 0.320 nan 8.190 nan 0.000 0.450 112 V N -0.494 119.415 119.914 -0.008 0.000 2.343 112 V HA -0.216 3.904 4.120 0.000 0.000 0.247 112 V C 2.409 178.456 176.094 -0.078 0.000 1.051 112 V CA 1.824 64.119 62.300 -0.009 0.000 1.036 112 V CB -0.372 31.465 31.823 0.023 0.000 0.654 112 V HN 0.410 nan 8.190 nan 0.000 0.451 113 V N -0.159 119.691 119.914 -0.106 0.000 2.295 113 V HA -0.267 3.853 4.120 0.000 0.000 0.246 113 V C 2.308 178.266 176.094 -0.226 0.000 1.049 113 V CA 2.052 64.277 62.300 -0.124 0.000 1.024 113 V CB -0.515 31.203 31.823 -0.174 0.000 0.648 113 V HN 0.453 nan 8.190 nan 0.000 0.447 114 L N 0.002 120.995 121.223 -0.384 0.000 2.083 114 L HA -0.162 4.178 4.340 0.000 0.000 0.209 114 L C 2.680 179.189 176.870 -0.600 0.000 1.083 114 L CA 1.501 56.030 54.840 -0.518 0.000 0.752 114 L CB -0.777 40.802 42.059 -0.801 0.000 0.899 114 L HN 0.371 nan 8.230 nan 0.000 0.433 115 A N -0.141 122.287 122.820 -0.653 0.000 1.969 115 A HA -0.215 4.105 4.320 0.000 0.000 0.218 115 A C 2.447 179.986 177.584 -0.074 0.000 1.169 115 A CA 1.487 53.325 52.037 -0.332 0.000 0.635 115 A CB -0.483 18.528 19.000 0.019 0.000 0.810 115 A HN 0.324 nan 8.150 nan 0.000 0.445 116 R N -1.343 119.125 120.500 -0.053 0.000 2.115 116 R HA -0.069 4.271 4.340 0.000 0.000 0.226 116 R C 1.882 178.140 176.300 -0.069 0.000 1.100 116 R CA 1.255 57.341 56.100 -0.024 0.000 0.980 116 R CB -0.278 30.019 30.300 -0.006 0.000 0.875 116 R HN 0.766 nan 8.270 nan 0.000 0.445 117 H N -1.883 117.019 119.070 -0.281 0.000 2.448 117 H HA -0.024 4.532 4.556 0.000 0.000 0.292 117 H C 0.856 175.817 175.328 -0.611 0.000 1.035 117 H CA 0.878 56.648 56.048 -0.463 0.000 1.349 117 H CB 0.313 29.696 29.762 -0.631 0.000 1.425 117 H HN 0.194 nan 8.280 nan 0.000 0.539 118 F N 0.455 120.380 119.950 -0.042 0.000 2.695 118 F HA 0.201 4.728 4.527 0.000 0.000 0.303 118 F C 1.921 177.735 175.800 0.024 0.000 1.091 118 F CA 0.373 58.358 58.000 -0.025 0.000 1.300 118 F CB 0.213 39.187 39.000 -0.043 0.000 1.071 118 F HN 0.176 nan 8.300 nan 0.000 0.578 119 G N 1.465 110.338 108.800 0.121 0.000 2.698 119 G HA2 -0.438 3.522 3.960 0.000 0.000 0.337 119 G HA3 -0.438 3.522 3.960 0.000 0.000 0.337 119 G C 1.454 176.454 174.900 0.167 0.000 1.286 119 G CA 0.935 46.101 45.100 0.111 0.000 1.000 119 G HN 0.353 nan 8.290 nan 0.000 0.547 120 K N 0.898 121.370 120.400 0.120 0.000 2.442 120 K HA -0.008 4.312 4.320 0.000 0.000 0.198 120 K C 1.678 178.354 176.600 0.127 0.000 1.042 120 K CA 1.084 57.436 56.287 0.109 0.000 0.958 120 K CB -0.063 32.479 32.500 0.069 0.000 0.766 120 K HN 0.394 nan 8.250 nan 0.000 0.474 121 D N 0.217 120.720 120.400 0.172 0.000 2.317 121 D HA -0.077 4.563 4.640 0.000 0.000 0.211 121 D C -0.010 176.406 176.300 0.193 0.000 0.966 121 D CA 0.526 54.622 54.000 0.162 0.000 0.876 121 D CB 0.019 40.929 40.800 0.184 0.000 0.927 121 D HN 0.030 nan 8.370 nan 0.000 0.519 122 F N 2.729 122.715 119.950 0.060 0.000 2.626 122 F HA 0.113 4.640 4.527 -0.000 0.000 0.353 122 F C 0.676 176.492 175.800 0.026 0.000 1.230 122 F CA -0.825 57.188 58.000 0.022 0.000 1.298 122 F CB -0.625 38.404 39.000 0.048 0.000 1.670 122 F HN -0.292 nan 8.300 nan 0.000 0.633 123 T N 2.100 116.602 114.554 -0.086 0.000 2.856 123 T HA 0.148 4.498 4.350 0.000 0.000 0.306 123 T C -1.348 173.220 174.700 -0.221 0.000 1.062 123 T CA -1.338 60.700 62.100 -0.102 0.000 1.083 123 T CB 1.042 69.874 68.868 -0.060 0.000 0.984 123 T HN 0.317 nan 8.240 nan 0.000 0.542 124 P HA -0.104 nan 4.420 nan 0.000 0.219 124 P C 0.892 178.108 177.300 -0.139 0.000 1.146 124 P CA 1.131 64.151 63.100 -0.134 0.000 0.808 124 P CB 0.175 31.839 31.700 -0.060 0.000 0.779 125 E N -0.236 119.895 120.200 -0.114 0.000 2.107 125 E HA -0.033 4.317 4.350 0.000 0.000 0.191 125 E C 2.182 178.719 176.600 -0.104 0.000 0.982 125 E CA 0.524 56.873 56.400 -0.085 0.000 0.809 125 E CB -0.863 28.805 29.700 -0.053 0.000 0.756 125 E HN 0.178 nan 8.360 nan 0.000 0.459 126 L N 0.662 121.787 121.223 -0.163 0.000 2.109 126 L HA -0.198 4.142 4.340 0.000 0.000 0.207 126 L C 2.533 179.286 176.870 -0.194 0.000 1.086 126 L CA 1.367 56.125 54.840 -0.137 0.000 0.760 126 L CB -0.170 41.790 42.059 -0.165 0.000 0.910 126 L HN 0.261 nan 8.230 nan 0.000 0.437 127 Q N -0.268 119.216 119.800 -0.526 0.000 2.050 127 Q HA -0.236 4.104 4.340 0.000 0.000 0.202 127 Q C 2.156 178.117 176.000 -0.065 0.000 0.980 127 Q CA 1.897 57.424 55.803 -0.459 0.000 0.840 127 Q CB -0.106 28.328 28.738 -0.507 0.000 0.898 127 Q HN 0.563 nan 8.270 nan 0.000 0.424 128 A N 0.169 122.944 122.820 -0.076 0.000 1.948 128 A HA -0.218 4.102 4.320 0.000 0.000 0.220 128 A C 2.247 179.833 177.584 0.004 0.000 1.177 128 A CA 1.990 54.015 52.037 -0.019 0.000 0.636 128 A CB -0.719 18.263 19.000 -0.031 0.000 0.815 128 A HN 0.469 nan 8.150 nan 0.000 0.449 129 S N -1.803 113.897 115.700 -0.000 0.000 2.368 129 S HA -0.121 4.349 4.470 0.000 0.000 0.224 129 S C 1.764 176.335 174.600 -0.048 0.000 1.029 129 S CA 1.334 59.517 58.200 -0.029 0.000 0.988 129 S CB -0.522 62.655 63.200 -0.038 0.000 0.838 129 S HN 0.665 nan 8.310 nan 0.000 0.462 130 Y N 1.987 122.297 120.300 0.017 0.000 2.439 130 Y HA -0.012 4.538 4.550 0.000 0.000 0.292 130 Y C 2.626 178.578 175.900 0.087 0.000 1.130 130 Y CA 0.748 58.900 58.100 0.086 0.000 1.254 130 Y CB -0.041 38.536 38.460 0.195 0.000 1.000 130 Y HN 0.192 nan 8.280 nan 0.000 0.554 131 Q N 0.174 120.077 119.800 0.171 0.000 2.230 131 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 131 Q C 1.842 177.884 176.000 0.071 0.000 0.963 131 Q CA 1.074 56.953 55.803 0.127 0.000 0.866 131 Q CB -0.063 28.730 28.738 0.091 0.000 0.931 131 Q HN 0.512 nan 8.270 nan 0.000 0.452 132 K N -0.085 120.331 120.400 0.026 0.000 2.031 132 K HA -0.046 4.274 4.320 0.000 0.000 0.205 132 K C 2.203 178.787 176.600 -0.025 0.000 1.049 132 K CA 1.081 57.362 56.287 -0.009 0.000 0.939 132 K CB -0.031 32.447 32.500 -0.036 0.000 0.717 132 K HN -0.048 nan 8.250 nan 0.000 0.438 133 V N 1.164 121.039 119.914 -0.064 0.000 2.287 133 V HA -0.224 3.896 4.120 0.000 0.000 0.248 133 V C 2.272 178.377 176.094 0.018 0.000 1.053 133 V CA 1.505 63.755 62.300 -0.083 0.000 1.027 133 V CB -0.329 31.365 31.823 -0.216 0.000 0.646 133 V HN 0.104 nan 8.190 nan 0.000 0.447 134 V N 0.044 120.028 119.914 0.117 0.000 2.358 134 V HA -0.228 3.892 4.120 0.000 0.000 0.246 134 V C 2.688 178.842 176.094 0.099 0.000 1.047 134 V CA 1.969 64.396 62.300 0.212 0.000 1.035 134 V CB -0.878 31.093 31.823 0.248 0.000 0.658 134 V HN 0.561 nan 8.190 nan 0.000 0.452 135 A N 0.227 123.085 122.820 0.063 0.000 1.933 135 A HA -0.119 4.201 4.320 0.000 0.000 0.218 135 A C 2.397 179.972 177.584 -0.015 0.000 1.175 135 A CA 1.969 54.026 52.037 0.033 0.000 0.628 135 A CB -1.203 17.814 19.000 0.030 0.000 0.814 135 A HN 0.542 nan 8.150 nan 0.000 0.444 136 G N -0.525 108.252 108.800 -0.039 0.000 2.446 136 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 136 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 136 G C 1.520 176.317 174.900 -0.172 0.000 1.168 136 G CA 1.288 46.340 45.100 -0.081 0.000 0.771 136 G HN 0.326 nan 8.290 nan 0.000 0.551 137 V N 1.609 121.368 119.914 -0.259 0.000 2.295 137 V HA -0.138 3.982 4.120 0.000 0.000 0.246 137 V C 3.349 179.121 176.094 -0.536 0.000 1.049 137 V CA 2.026 63.965 62.300 -0.603 0.000 1.024 137 V CB -0.959 30.390 31.823 -0.790 0.000 0.648 137 V HN 0.490 nan 8.190 nan 0.000 0.447 138 A N 0.677 123.342 122.820 -0.258 0.000 1.892 138 A HA -0.277 4.043 4.320 0.000 0.000 0.218 138 A C 2.073 179.627 177.584 -0.050 0.000 1.188 138 A CA 2.275 54.248 52.037 -0.107 0.000 0.631 138 A CB -0.755 18.283 19.000 0.063 0.000 0.822 138 A HN 0.621 nan 8.150 nan 0.000 0.447 139 N N 0.310 118.986 118.700 -0.040 0.000 2.166 139 N HA -0.105 4.635 4.740 0.000 0.000 0.186 139 N C 1.873 177.384 175.510 0.001 0.000 1.019 139 N CA 1.503 54.563 53.050 0.017 0.000 0.856 139 N CB -0.550 37.944 38.487 0.011 0.000 0.993 139 N HN 0.502 nan 8.380 nan 0.000 0.426 140 A N 1.188 123.941 122.820 -0.111 0.000 1.930 140 A HA -0.004 4.316 4.320 0.000 0.000 0.217 140 A C 2.345 179.886 177.584 -0.072 0.000 1.175 140 A CA 0.722 52.706 52.037 -0.088 0.000 0.627 140 A CB -0.577 18.341 19.000 -0.138 0.000 0.815 140 A HN 0.193 nan 8.150 nan 0.000 0.443 141 L N -1.128 119.929 121.223 -0.277 0.000 2.217 141 L HA -0.069 4.271 4.340 0.000 0.000 0.211 141 L C 2.601 179.432 176.870 -0.064 0.000 1.107 141 L CA 0.849 55.470 54.840 -0.365 0.000 0.783 141 L CB -0.189 41.279 42.059 -0.985 0.000 0.919 141 L HN 0.429 nan 8.230 nan 0.000 0.442 142 A N -1.810 121.099 122.820 0.149 0.000 2.251 142 A HA -0.145 4.175 4.320 0.000 0.000 0.209 142 A C 1.746 179.496 177.584 0.277 0.000 1.187 142 A CA 0.290 52.562 52.037 0.392 0.000 0.823 142 A CB -0.669 18.586 19.000 0.425 0.000 0.846 142 A HN 0.500 nan 8.150 nan 0.000 0.486 143 H N 0.739 119.861 119.070 0.087 0.000 2.390 143 H HA -0.112 4.444 4.556 0.000 0.000 0.298 143 H C 1.518 176.910 175.328 0.107 0.000 1.106 143 H CA 2.215 58.314 56.048 0.085 0.000 1.297 143 H CB -0.092 29.693 29.762 0.037 0.000 1.375 143 H HN 0.357 nan 8.280 nan 0.000 0.509 144 K N -0.759 119.481 120.400 -0.267 0.000 2.504 144 K HA -0.047 4.273 4.320 0.000 0.000 0.195 144 K C 0.751 177.206 176.600 -0.242 0.000 1.036 144 K CA 0.598 56.678 56.287 -0.345 0.000 0.984 144 K CB 0.060 32.357 32.500 -0.339 0.000 0.788 144 K HN 0.391 nan 8.250 nan 0.000 0.488 145 Y N -0.502 119.772 120.300 -0.043 0.000 2.462 145 Y HA 0.185 4.735 4.550 0.000 0.000 0.261 145 Y C -0.120 175.645 175.900 -0.226 0.000 1.146 145 Y CA -0.054 57.947 58.100 -0.166 0.000 1.283 145 Y CB -0.034 38.397 38.460 -0.048 0.000 1.090 145 Y HN 0.101 nan 8.280 nan 0.000 0.526 146 H N 0.000 119.139 119.070 0.115 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.115 56.048 0.113 0.000 1.023 146 H CB 0.000 29.815 29.762 0.089 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496