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 1y8h_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 0.000 176.062 176.094 -0.053 0.000 1.182 1 V CA 0.000 62.274 62.300 -0.043 0.000 1.235 1 V CB 0.000 31.795 31.823 -0.047 0.000 1.184 2 Q N 3.759 123.531 119.800 -0.046 0.000 2.330 2 Q HA 0.295 4.635 4.340 0.000 0.000 0.279 2 Q C -0.129 175.838 176.000 -0.054 0.000 1.024 2 Q CA -0.170 55.602 55.803 -0.052 0.000 0.900 2 Q CB 1.869 30.582 28.738 -0.042 0.000 1.221 2 Q HN 0.585 nan 8.270 nan 0.000 0.396 3 L N 1.616 122.799 121.223 -0.066 0.000 2.121 3 L HA 0.270 4.610 4.340 0.000 0.000 0.200 3 L C 1.192 178.032 176.870 -0.051 0.000 1.077 3 L CA 0.949 55.751 54.840 -0.064 0.000 0.766 3 L CB -2.013 39.994 42.059 -0.086 0.000 0.931 3 L HN 0.929 nan 8.230 nan 0.000 0.452 4 S N -2.222 113.448 115.700 -0.051 0.000 2.690 4 S HA 0.437 4.907 4.470 0.000 0.000 0.264 4 S C 0.454 175.030 174.600 -0.039 0.000 1.040 4 S CA -0.032 58.144 58.200 -0.040 0.000 0.869 4 S CB 0.151 63.329 63.200 -0.036 0.000 1.132 4 S HN 0.304 nan 8.310 nan 0.000 0.474 5 G N 0.718 109.500 108.800 -0.031 0.000 2.395 5 G HA2 -0.004 3.956 3.960 0.000 0.000 0.214 5 G HA3 -0.004 3.956 3.960 0.000 0.000 0.214 5 G C 1.010 175.895 174.900 -0.026 0.000 1.177 5 G CA 1.053 46.137 45.100 -0.027 0.000 0.794 5 G HN 0.790 nan 8.290 nan 0.000 0.532 6 E N 0.407 120.593 120.200 -0.024 0.000 2.072 6 E HA -0.098 4.252 4.350 0.000 0.000 0.190 6 E C 2.296 178.880 176.600 -0.027 0.000 0.982 6 E CA 0.806 57.193 56.400 -0.021 0.000 0.803 6 E CB -0.037 29.652 29.700 -0.018 0.000 0.755 6 E HN 0.555 nan 8.360 nan 0.000 0.453 7 E N 0.860 121.038 120.200 -0.036 0.000 2.013 7 E HA -0.254 4.096 4.350 0.000 0.000 0.202 7 E C 2.190 178.755 176.600 -0.058 0.000 1.018 7 E CA 1.338 57.709 56.400 -0.048 0.000 0.834 7 E CB -0.219 29.445 29.700 -0.060 0.000 0.770 7 E HN 0.090 nan 8.360 nan 0.000 0.459 8 K N 0.583 120.942 120.400 -0.068 0.000 2.127 8 K HA -0.291 4.029 4.320 0.000 0.000 0.212 8 K C 2.107 178.675 176.600 -0.054 0.000 1.050 8 K CA 1.573 57.812 56.287 -0.079 0.000 0.929 8 K CB -0.220 32.238 32.500 -0.070 0.000 0.715 8 K HN 0.158 nan 8.250 nan 0.000 0.457 9 A N 0.545 123.346 122.820 -0.030 0.000 1.940 9 A HA -0.118 4.202 4.320 0.000 0.000 0.219 9 A C 2.250 179.836 177.584 0.003 0.000 1.176 9 A CA 1.984 54.016 52.037 -0.009 0.000 0.631 9 A CB -0.647 18.350 19.000 -0.004 0.000 0.814 9 A HN 0.526 nan 8.150 nan 0.000 0.446 10 A N -0.979 121.839 122.820 -0.003 0.000 2.016 10 A HA 0.192 4.512 4.320 0.000 0.000 0.217 10 A C 2.135 179.746 177.584 0.045 0.000 1.162 10 A CA 1.301 53.347 52.037 0.016 0.000 0.662 10 A CB -0.517 18.485 19.000 0.004 0.000 0.812 10 A HN 0.310 nan 8.150 nan 0.000 0.450 11 V N 0.204 120.116 119.914 -0.002 0.000 2.379 11 V HA -0.191 3.929 4.120 0.000 0.000 0.245 11 V C 2.433 178.564 176.094 0.062 0.000 1.044 11 V CA 1.771 64.056 62.300 -0.026 0.000 1.036 11 V CB -0.585 31.077 31.823 -0.268 0.000 0.664 11 V HN 0.580 nan 8.190 nan 0.000 0.453 12 L N 0.053 121.284 121.223 0.014 0.000 2.291 12 L HA -0.009 4.331 4.340 0.000 0.000 0.214 12 L C 2.547 179.504 176.870 0.145 0.000 1.120 12 L CA 1.094 55.970 54.840 0.060 0.000 0.799 12 L CB -0.716 41.359 42.059 0.026 0.000 0.925 12 L HN 0.349 nan 8.230 nan 0.000 0.446 13 A N -0.189 122.695 122.820 0.106 0.000 2.119 13 A HA -0.115 4.205 4.320 0.000 0.000 0.217 13 A C 2.137 179.774 177.584 0.089 0.000 1.153 13 A CA 1.049 53.141 52.037 0.091 0.000 0.692 13 A CB -0.194 18.840 19.000 0.057 0.000 0.799 13 A HN 0.324 nan 8.150 nan 0.000 0.458 14 L N -2.028 119.270 121.223 0.124 0.000 2.221 14 L HA 0.141 4.481 4.340 0.000 0.000 0.202 14 L C 2.002 178.926 176.870 0.091 0.000 1.074 14 L CA 0.964 55.815 54.840 0.019 0.000 0.795 14 L CB -0.577 41.495 42.059 0.021 0.000 0.960 14 L HN 0.650 nan 8.230 nan 0.000 0.458 15 W N 0.589 121.923 121.300 0.056 0.000 2.387 15 W HA -0.227 4.433 4.660 0.000 0.000 0.272 15 W C 1.378 177.950 176.519 0.087 0.000 1.224 15 W CA 1.333 58.726 57.345 0.080 0.000 1.210 15 W CB 0.131 29.634 29.460 0.071 0.000 1.125 15 W HN 0.303 nan 8.180 nan 0.000 0.572 16 D N -0.148 120.351 120.400 0.164 0.000 2.144 16 D HA -0.127 4.513 4.640 0.000 0.000 0.200 16 D C 1.736 178.056 176.300 0.035 0.000 0.978 16 D CA 1.450 55.511 54.000 0.102 0.000 0.833 16 D CB -0.198 40.670 40.800 0.114 0.000 0.961 16 D HN 0.173 nan 8.370 nan 0.000 0.470 17 K N 0.072 120.503 120.400 0.052 0.000 2.444 17 K HA 0.116 4.436 4.320 0.000 0.000 0.193 17 K C -0.046 176.638 176.600 0.140 0.000 1.024 17 K CA -0.066 56.293 56.287 0.119 0.000 1.077 17 K CB 0.997 33.636 32.500 0.231 0.000 0.833 17 K HN -0.040 nan 8.250 nan 0.000 0.517 18 V N 2.874 122.753 119.914 -0.058 0.000 2.508 18 V HA -0.016 4.104 4.120 0.000 0.000 0.281 18 V C 0.520 176.447 176.094 -0.278 0.000 1.041 18 V CA -0.405 61.760 62.300 -0.226 0.000 1.016 18 V CB 0.802 32.172 31.823 -0.756 0.000 0.984 18 V HN 0.223 nan 8.190 nan 0.000 0.478 19 N N 4.407 122.974 118.700 -0.223 0.000 3.250 19 N HA 0.071 4.811 4.740 0.000 0.000 0.307 19 N C 1.219 176.618 175.510 -0.185 0.000 1.355 19 N CA -0.012 52.931 53.050 -0.180 0.000 1.192 19 N CB -0.184 38.214 38.487 -0.148 0.000 1.478 19 N HN 0.728 nan 8.380 nan 0.000 0.543 20 E N 0.457 120.538 120.200 -0.198 0.000 2.722 20 E HA -0.404 3.946 4.350 0.000 0.000 0.245 20 E C 0.917 177.466 176.600 -0.084 0.000 1.004 20 E CA 2.244 58.573 56.400 -0.119 0.000 1.405 20 E CB -0.315 29.368 29.700 -0.027 0.000 1.325 20 E HN 0.682 nan 8.360 nan 0.000 0.479 21 E N 0.122 120.281 120.200 -0.068 0.000 2.130 21 E HA -0.230 4.120 4.350 0.000 0.000 0.196 21 E C 2.011 178.571 176.600 -0.066 0.000 0.998 21 E CA 1.584 57.951 56.400 -0.054 0.000 0.806 21 E CB 0.065 29.737 29.700 -0.048 0.000 0.738 21 E HN 0.351 nan 8.360 nan 0.000 0.459 22 E N -0.528 119.615 120.200 -0.095 0.000 2.099 22 E HA -0.064 4.286 4.350 0.000 0.000 0.191 22 E C 2.277 178.783 176.600 -0.156 0.000 0.962 22 E CA 0.494 56.835 56.400 -0.099 0.000 0.826 22 E CB 0.150 29.800 29.700 -0.083 0.000 0.788 22 E HN 0.092 nan 8.360 nan 0.000 0.461 23 V N 1.432 121.190 119.914 -0.259 0.000 2.332 23 V HA -0.219 3.901 4.120 0.000 0.000 0.248 23 V C 2.350 178.334 176.094 -0.183 0.000 1.055 23 V CA 2.231 64.331 62.300 -0.334 0.000 1.038 23 V CB -0.838 30.758 31.823 -0.377 0.000 0.651 23 V HN 0.412 nan 8.190 nan 0.000 0.450 24 G N -0.713 108.018 108.800 -0.116 0.000 2.448 24 G HA2 -0.054 3.906 3.960 0.000 0.000 0.218 24 G HA3 -0.054 3.906 3.960 0.000 0.000 0.218 24 G C 1.531 176.412 174.900 -0.032 0.000 1.135 24 G CA 0.745 45.813 45.100 -0.054 0.000 0.784 24 G HN 0.597 nan 8.290 nan 0.000 0.543 25 G N 0.196 108.974 108.800 -0.037 0.000 2.511 25 G HA2 -0.037 3.923 3.960 0.000 0.000 0.217 25 G HA3 -0.037 3.923 3.960 0.000 0.000 0.217 25 G C 1.424 176.313 174.900 -0.018 0.000 1.133 25 G CA 0.935 46.025 45.100 -0.018 0.000 0.792 25 G HN 0.538 nan 8.290 nan 0.000 0.539 26 E N 0.171 120.354 120.200 -0.029 0.000 2.250 26 E HA 0.222 4.572 4.350 0.000 0.000 0.192 26 E C 2.536 179.125 176.600 -0.019 0.000 0.986 26 E CA 0.605 56.996 56.400 -0.014 0.000 0.849 26 E CB -0.039 29.670 29.700 0.015 0.000 0.797 26 E HN 0.287 nan 8.360 nan 0.000 0.482 27 A N 0.830 123.630 122.820 -0.032 0.000 1.929 27 A HA -0.069 4.251 4.320 0.000 0.000 0.216 27 A C 2.009 179.594 177.584 0.001 0.000 1.176 27 A CA 0.677 52.700 52.037 -0.025 0.000 0.628 27 A CB -0.336 18.630 19.000 -0.056 0.000 0.816 27 A HN 0.339 nan 8.150 nan 0.000 0.444 28 L N -0.324 120.902 121.223 0.004 0.000 2.095 28 L HA 0.109 4.449 4.340 0.000 0.000 0.204 28 L C 2.481 179.336 176.870 -0.026 0.000 1.080 28 L CA 1.828 56.670 54.840 0.003 0.000 0.759 28 L CB -0.783 41.289 42.059 0.021 0.000 0.914 28 L HN 0.323 nan 8.230 nan 0.000 0.439 29 G N -1.197 107.591 108.800 -0.020 0.000 2.418 29 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 29 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 29 G C 1.736 176.614 174.900 -0.035 0.000 1.158 29 G CA 0.678 45.762 45.100 -0.027 0.000 0.771 29 G HN 0.220 nan 8.290 nan 0.000 0.545 30 R N -0.504 119.979 120.500 -0.028 0.000 2.105 30 R HA 0.027 4.367 4.340 0.000 0.000 0.239 30 R C 2.442 178.716 176.300 -0.044 0.000 1.135 30 R CA 0.907 56.984 56.100 -0.038 0.000 0.967 30 R CB -0.682 29.607 30.300 -0.019 0.000 0.861 30 R HN 0.399 nan 8.270 nan 0.000 0.442 31 L N -0.039 121.187 121.223 0.006 0.000 2.056 31 L HA -0.045 4.295 4.340 0.000 0.000 0.207 31 L C 1.697 178.560 176.870 -0.011 0.000 1.078 31 L CA 1.593 56.474 54.840 0.068 0.000 0.749 31 L CB -0.199 41.916 42.059 0.093 0.000 0.901 31 L HN 0.191 nan 8.230 nan 0.000 0.433 32 L N -1.811 119.383 121.223 -0.049 0.000 2.141 32 L HA -0.152 4.188 4.340 0.000 0.000 0.209 32 L C 2.282 179.097 176.870 -0.091 0.000 1.094 32 L CA 0.674 55.476 54.840 -0.063 0.000 0.763 32 L CB -0.458 41.565 42.059 -0.059 0.000 0.908 32 L HN 0.150 nan 8.230 nan 0.000 0.437 33 V N -1.020 118.831 119.914 -0.105 0.000 2.302 33 V HA -0.161 3.959 4.120 0.000 0.000 0.243 33 V C 2.337 178.306 176.094 -0.208 0.000 1.036 33 V CA 1.116 63.343 62.300 -0.123 0.000 1.020 33 V CB 0.080 31.844 31.823 -0.098 0.000 0.657 33 V HN 0.147 nan 8.190 nan 0.000 0.453 34 V N -1.335 118.383 119.914 -0.327 0.000 2.358 34 V HA -0.141 3.979 4.120 0.000 0.000 0.246 34 V C 0.863 176.459 176.094 -0.830 0.000 1.047 34 V CA 1.410 63.351 62.300 -0.598 0.000 1.035 34 V CB -0.621 30.695 31.823 -0.845 0.000 0.658 34 V HN 0.611 nan 8.190 nan 0.000 0.452 35 Y N 0.819 120.875 120.300 -0.406 0.000 2.837 35 Y HA 0.386 4.936 4.550 0.000 0.000 0.356 35 Y C -1.579 173.784 175.900 -0.895 0.000 1.035 35 Y CA -2.994 54.515 58.100 -0.986 0.000 1.165 35 Y CB 0.241 38.048 38.460 -1.089 0.000 1.147 35 Y HN 0.144 nan 8.280 nan 0.000 0.628 36 P HA -0.176 nan 4.420 nan 0.000 0.229 36 P C 0.647 177.949 177.300 0.003 0.000 1.150 36 P CA 1.310 64.332 63.100 -0.130 0.000 0.765 36 P CB -0.082 31.614 31.700 -0.008 0.000 0.783 37 W N 0.469 121.866 121.300 0.161 0.000 3.047 37 W HA 0.121 4.781 4.660 -0.000 0.000 0.250 37 W C 1.393 178.044 176.519 0.220 0.000 1.314 37 W CA 1.123 58.558 57.345 0.149 0.000 1.540 37 W CB -1.948 27.589 29.460 0.130 0.000 1.127 37 W HN -0.105 nan 8.180 nan 0.000 0.679 38 T N -2.510 112.076 114.554 0.053 0.000 3.088 38 T HA -0.013 4.337 4.350 0.000 0.000 0.259 38 T C 1.522 176.477 174.700 0.424 0.000 1.122 38 T CA 0.787 63.081 62.100 0.322 0.000 1.095 38 T CB -0.313 68.641 68.868 0.143 0.000 0.930 38 T HN 0.349 nan 8.240 nan 0.000 0.508 39 Q N 0.878 120.821 119.800 0.239 0.000 2.181 39 Q HA -0.096 4.244 4.340 0.000 0.000 0.205 39 Q C 2.436 178.561 176.000 0.209 0.000 0.980 39 Q CA 1.248 57.184 55.803 0.220 0.000 0.862 39 Q CB -0.263 28.543 28.738 0.115 0.000 0.905 39 Q HN 0.542 nan 8.270 nan 0.000 0.429 40 R N -0.147 120.433 120.500 0.134 0.000 2.211 40 R HA -0.163 4.177 4.340 0.000 0.000 0.240 40 R C 1.070 177.210 176.300 -0.266 0.000 1.144 40 R CA 1.202 57.254 56.100 -0.080 0.000 0.992 40 R CB -0.038 30.155 30.300 -0.179 0.000 0.869 40 R HN 0.197 nan 8.270 nan 0.000 0.462 41 F N -1.374 118.495 119.950 -0.135 0.000 2.789 41 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 41 F C 0.227 175.506 175.800 -0.868 0.000 1.132 41 F CA 0.251 57.956 58.000 -0.490 0.000 1.404 41 F CB 0.508 39.115 39.000 -0.655 0.000 1.114 41 F HN -0.080 nan 8.300 nan 0.000 0.584 42 F N -0.973 118.889 119.950 -0.147 0.000 2.841 42 F HA 0.240 4.767 4.527 0.000 0.000 0.358 42 F C 1.109 176.747 175.800 -0.270 0.000 1.261 42 F CA -0.755 56.965 58.000 -0.467 0.000 1.233 42 F CB -0.323 38.200 39.000 -0.795 0.000 1.008 42 F HN -0.174 nan 8.300 nan 0.000 0.507 43 D N 0.391 120.774 120.400 -0.028 0.000 2.144 43 D HA -0.157 4.483 4.640 0.000 0.000 0.199 43 D C 2.249 178.607 176.300 0.096 0.000 0.984 43 D CA 1.844 55.864 54.000 0.034 0.000 0.834 43 D CB 0.006 40.804 40.800 -0.003 0.000 0.955 43 D HN 0.326 nan 8.370 nan 0.000 0.465 44 S N -0.279 115.484 115.700 0.104 0.000 2.595 44 S HA -0.092 4.378 4.470 0.000 0.000 0.235 44 S C 1.550 176.374 174.600 0.372 0.000 0.974 44 S CA 0.149 58.462 58.200 0.188 0.000 0.942 44 S CB -0.447 62.851 63.200 0.163 0.000 0.766 44 S HN 0.043 nan 8.310 nan 0.000 0.536 45 F N 2.499 122.502 119.950 0.090 0.000 2.710 45 F HA 0.389 4.916 4.527 -0.000 0.000 0.298 45 F C 1.955 177.786 175.800 0.052 0.000 1.137 45 F CA -0.349 57.698 58.000 0.078 0.000 1.444 45 F CB -0.637 38.422 39.000 0.098 0.000 1.111 45 F HN 0.503 nan 8.300 nan 0.000 0.580 46 G N -0.114 108.829 108.800 0.238 0.000 2.516 46 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 46 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 46 G C -0.913 174.055 174.900 0.112 0.000 1.165 46 G CA -0.343 44.838 45.100 0.135 0.000 1.013 46 G HN 0.120 nan 8.290 nan 0.000 0.590 47 D N 1.248 121.697 120.400 0.082 0.000 2.343 47 D HA 0.538 5.178 4.640 0.000 0.000 0.255 47 D C 1.108 177.448 176.300 0.066 0.000 1.187 47 D CA 0.050 54.087 54.000 0.063 0.000 0.875 47 D CB 0.464 41.289 40.800 0.042 0.000 1.136 47 D HN 0.449 nan 8.370 nan 0.000 0.469 48 L N 2.783 124.043 121.223 0.062 0.000 3.229 48 L HA 0.129 4.469 4.340 0.000 0.000 0.286 48 L C 1.905 178.796 176.870 0.035 0.000 1.239 48 L CA -0.277 54.595 54.840 0.053 0.000 1.035 48 L CB 0.274 42.374 42.059 0.068 0.000 1.408 48 L HN 0.244 nan 8.230 nan 0.000 0.593 49 S N 1.519 117.237 115.700 0.031 0.000 2.378 49 S HA -0.202 4.268 4.470 0.000 0.000 0.229 49 S C 0.683 175.291 174.600 0.014 0.000 1.052 49 S CA 2.323 60.537 58.200 0.023 0.000 1.084 49 S CB -0.353 62.859 63.200 0.020 0.000 0.950 49 S HN 0.820 nan 8.310 nan 0.000 0.440 50 N N -0.813 117.892 118.700 0.009 0.000 2.697 50 N HA 0.387 5.127 4.740 0.000 0.000 0.272 50 N C -2.689 172.818 175.510 -0.005 0.000 1.381 50 N CA -1.729 51.321 53.050 0.000 0.000 0.797 50 N CB 0.842 39.329 38.487 -0.000 0.000 1.523 50 N HN -0.224 nan 8.380 nan 0.000 0.518 51 P HA -0.089 nan 4.420 nan 0.000 0.221 51 P C 1.033 178.325 177.300 -0.015 0.000 1.145 51 P CA 1.470 64.558 63.100 -0.020 0.000 0.795 51 P CB -0.160 31.523 31.700 -0.028 0.000 0.775 52 G N 0.461 109.254 108.800 -0.011 0.000 2.396 52 G HA2 -0.078 3.882 3.960 0.000 0.000 0.214 52 G HA3 -0.078 3.882 3.960 0.000 0.000 0.214 52 G C 1.806 176.703 174.900 -0.004 0.000 1.166 52 G CA 0.770 45.864 45.100 -0.009 0.000 0.793 52 G HN 0.345 nan 8.290 nan 0.000 0.533 53 A N 0.162 122.983 122.820 0.001 0.000 1.969 53 A HA 0.157 4.477 4.320 0.000 0.000 0.218 53 A C 2.542 180.134 177.584 0.014 0.000 1.169 53 A CA 1.654 53.696 52.037 0.009 0.000 0.635 53 A CB -0.410 18.599 19.000 0.016 0.000 0.810 53 A HN 0.227 nan 8.150 nan 0.000 0.445 54 V N -0.151 119.770 119.914 0.011 0.000 2.323 54 V HA -0.216 3.904 4.120 0.000 0.000 0.244 54 V C 2.623 178.721 176.094 0.005 0.000 1.041 54 V CA 1.806 64.115 62.300 0.014 0.000 1.025 54 V CB -0.626 31.199 31.823 0.004 0.000 0.656 54 V HN 0.472 nan 8.190 nan 0.000 0.451 55 M N 0.735 120.332 119.600 -0.005 0.000 2.175 55 M HA -0.014 4.466 4.480 0.000 0.000 0.264 55 M C 2.151 178.445 176.300 -0.010 0.000 1.063 55 M CA 1.908 57.202 55.300 -0.010 0.000 1.119 55 M CB -1.711 30.879 32.600 -0.016 0.000 1.377 55 M HN 0.423 nan 8.290 nan 0.000 0.415 56 G N 0.192 108.987 108.800 -0.008 0.000 2.985 56 G HA2 -0.088 3.872 3.960 0.000 0.000 0.209 56 G HA3 -0.088 3.872 3.960 0.000 0.000 0.209 56 G C 0.644 175.537 174.900 -0.012 0.000 1.165 56 G CA -0.216 44.877 45.100 -0.011 0.000 0.776 56 G HN 0.387 nan 8.290 nan 0.000 0.541 57 N N 0.957 119.653 118.700 -0.006 0.000 2.497 57 N HA 0.139 4.879 4.740 0.000 0.000 0.268 57 N C -1.544 173.942 175.510 -0.039 0.000 1.171 57 N CA -1.432 51.611 53.050 -0.012 0.000 0.948 57 N CB 2.119 40.617 38.487 0.018 0.000 1.069 57 N HN -0.133 nan 8.380 nan 0.000 0.460 58 P HA -0.054 nan 4.420 nan 0.000 0.216 58 P C 1.052 178.266 177.300 -0.143 0.000 1.153 58 P CA 1.210 64.260 63.100 -0.083 0.000 0.844 58 P CB 0.379 32.034 31.700 -0.074 0.000 0.787 59 K N -0.371 119.873 120.400 -0.260 0.000 2.147 59 K HA -0.062 4.258 4.320 0.000 0.000 0.205 59 K C 1.942 178.273 176.600 -0.449 0.000 1.049 59 K CA 1.145 57.100 56.287 -0.553 0.000 0.936 59 K CB -1.035 30.793 32.500 -1.121 0.000 0.722 59 K HN 0.108 nan 8.250 nan 0.000 0.446 60 V N 1.157 120.962 119.914 -0.182 0.000 2.379 60 V HA -0.196 3.924 4.120 0.000 0.000 0.245 60 V C 2.332 178.450 176.094 0.041 0.000 1.044 60 V CA 1.543 63.875 62.300 0.053 0.000 1.036 60 V CB -0.340 31.527 31.823 0.073 0.000 0.664 60 V HN 0.215 nan 8.190 nan 0.000 0.453 61 K N 0.371 120.764 120.400 -0.012 0.000 2.057 61 K HA -0.060 4.260 4.320 0.000 0.000 0.206 61 K C 2.204 178.804 176.600 -0.000 0.000 1.050 61 K CA 1.454 57.736 56.287 -0.010 0.000 0.935 61 K CB -0.576 31.908 32.500 -0.027 0.000 0.715 61 K HN 0.433 nan 8.250 nan 0.000 0.439 62 A N 0.094 122.904 122.820 -0.017 0.000 1.841 62 A HA -0.254 4.066 4.320 0.000 0.000 0.216 62 A C 2.064 179.691 177.584 0.071 0.000 1.199 62 A CA 2.159 54.197 52.037 0.001 0.000 0.621 62 A CB -1.176 17.800 19.000 -0.040 0.000 0.835 62 A HN 0.543 nan 8.150 nan 0.000 0.445 63 H N -0.325 118.761 119.070 0.025 0.000 2.387 63 H HA -0.065 4.491 4.556 0.000 0.000 0.299 63 H C 2.111 177.529 175.328 0.150 0.000 1.099 63 H CA 1.934 58.072 56.048 0.150 0.000 1.315 63 H CB -0.613 29.346 29.762 0.329 0.000 1.380 63 H HN 0.378 nan 8.280 nan 0.000 0.513 64 G N 0.319 109.172 108.800 0.088 0.000 2.442 64 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 64 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 64 G C 1.714 176.620 174.900 0.011 0.000 1.141 64 G CA 0.829 45.944 45.100 0.025 0.000 0.763 64 G HN 0.456 nan 8.290 nan 0.000 0.554 65 K N 0.520 120.930 120.400 0.016 0.000 2.057 65 K HA -0.082 4.238 4.320 0.000 0.000 0.207 65 K C 2.482 179.123 176.600 0.068 0.000 1.049 65 K CA 1.327 57.630 56.287 0.027 0.000 0.931 65 K CB -0.163 32.339 32.500 0.002 0.000 0.714 65 K HN 0.221 nan 8.250 nan 0.000 0.440 66 K N 0.154 120.575 120.400 0.035 0.000 2.097 66 K HA -0.090 4.230 4.320 0.000 0.000 0.205 66 K C 2.000 178.673 176.600 0.122 0.000 1.050 66 K CA 1.305 57.634 56.287 0.071 0.000 0.938 66 K CB 0.004 32.526 32.500 0.037 0.000 0.718 66 K HN -0.001 nan 8.250 nan 0.000 0.442 67 V N 2.002 121.944 119.914 0.046 0.000 2.343 67 V HA -0.225 3.895 4.120 0.000 0.000 0.247 67 V C 2.202 178.537 176.094 0.401 0.000 1.051 67 V CA 1.274 63.682 62.300 0.181 0.000 1.036 67 V CB -0.414 31.493 31.823 0.140 0.000 0.654 67 V HN 0.355 nan 8.190 nan 0.000 0.451 68 L N -0.238 121.169 121.223 0.307 0.000 2.083 68 L HA -0.189 4.151 4.340 0.000 0.000 0.209 68 L C 2.447 179.625 176.870 0.513 0.000 1.083 68 L CA 2.289 57.355 54.840 0.376 0.000 0.752 68 L CB -1.139 41.030 42.059 0.182 0.000 0.899 68 L HN 0.452 nan 8.230 nan 0.000 0.433 69 H N -1.073 118.166 119.070 0.281 0.000 2.387 69 H HA -0.123 4.433 4.556 0.000 0.000 0.299 69 H C 2.524 177.999 175.328 0.246 0.000 1.090 69 H CA 1.807 58.011 56.048 0.260 0.000 1.332 69 H CB 0.185 30.033 29.762 0.144 0.000 1.386 69 H HN 0.235 nan 8.280 nan 0.000 0.516 70 S N -1.115 114.735 115.700 0.249 0.000 2.382 70 S HA -0.125 4.345 4.470 0.000 0.000 0.228 70 S C 1.868 176.531 174.600 0.105 0.000 1.027 70 S CA 1.097 59.340 58.200 0.073 0.000 0.991 70 S CB -0.424 62.815 63.200 0.064 0.000 0.823 70 S HN 0.385 nan 8.310 nan 0.000 0.469 71 F N 1.738 121.786 119.950 0.163 0.000 2.102 71 F HA 0.070 4.597 4.527 0.000 0.000 0.298 71 F C 2.634 178.358 175.800 -0.127 0.000 1.105 71 F CA 1.164 59.218 58.000 0.089 0.000 1.239 71 F CB -1.134 37.936 39.000 0.116 0.000 0.991 71 F HN 0.319 nan 8.300 nan 0.000 0.474 72 G N -0.441 108.440 108.800 0.135 0.000 2.469 72 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 72 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 72 G C 1.498 176.380 174.900 -0.031 0.000 1.150 72 G CA 0.887 45.924 45.100 -0.105 0.000 0.763 72 G HN 0.328 nan 8.290 nan 0.000 0.561 73 E N 0.462 120.644 120.200 -0.029 0.000 2.463 73 E HA -0.036 4.314 4.350 0.000 0.000 0.201 73 E C 2.440 179.015 176.600 -0.041 0.000 1.045 73 E CA 0.641 56.991 56.400 -0.085 0.000 0.872 73 E CB 0.015 29.550 29.700 -0.274 0.000 0.797 73 E HN 0.476 nan 8.360 nan 0.000 0.538 74 G N 0.391 109.204 108.800 0.022 0.000 2.641 74 G HA2 -0.075 3.885 3.960 0.000 0.000 0.207 74 G HA3 -0.075 3.885 3.960 0.000 0.000 0.207 74 G C 1.624 176.487 174.900 -0.063 0.000 1.137 74 G CA -0.166 44.995 45.100 0.102 0.000 0.824 74 G HN 0.106 nan 8.290 nan 0.000 0.547 75 V N 0.845 120.595 119.914 -0.273 0.000 2.828 75 V HA -0.151 3.969 4.120 0.000 0.000 0.260 75 V C 2.192 178.034 176.094 -0.419 0.000 1.101 75 V CA 1.962 63.978 62.300 -0.473 0.000 1.123 75 V CB -0.708 30.559 31.823 -0.926 0.000 0.704 75 V HN 0.473 nan 8.190 nan 0.000 0.493 76 H N -1.597 117.430 119.070 -0.072 0.000 2.379 76 H HA 0.130 4.686 4.556 0.000 0.000 0.308 76 H C 1.311 176.639 175.328 0.000 0.000 1.047 76 H CA 0.719 56.764 56.048 -0.005 0.000 1.371 76 H CB 0.075 29.889 29.762 0.087 0.000 1.449 76 H HN 0.435 nan 8.280 nan 0.000 0.564 77 H N 1.237 120.341 119.070 0.057 0.000 2.930 77 H HA 0.087 4.643 4.556 0.000 0.000 0.307 77 H C 1.188 176.510 175.328 -0.010 0.000 1.247 77 H CA -0.097 55.960 56.048 0.016 0.000 1.181 77 H CB -0.627 29.139 29.762 0.007 0.000 1.390 77 H HN 0.279 nan 8.280 nan 0.000 0.549 78 L N -0.392 120.855 121.223 0.040 0.000 2.197 78 L HA -0.245 4.095 4.340 0.000 0.000 0.215 78 L C 1.319 178.185 176.870 -0.008 0.000 1.095 78 L CA 1.215 56.046 54.840 -0.015 0.000 0.764 78 L CB -0.006 42.013 42.059 -0.067 0.000 0.897 78 L HN 0.353 nan 8.230 nan 0.000 0.436 79 D N -0.876 119.526 120.400 0.003 0.000 2.234 79 D HA -0.092 4.548 4.640 0.000 0.000 0.205 79 D C 1.159 177.467 176.300 0.014 0.000 0.962 79 D CA 0.922 54.920 54.000 -0.003 0.000 0.855 79 D CB -0.043 40.747 40.800 -0.016 0.000 0.951 79 D HN 0.308 nan 8.370 nan 0.000 0.500 80 N N 0.429 119.160 118.700 0.052 0.000 2.696 80 N HA 0.047 4.787 4.740 0.000 0.000 0.308 80 N C 0.421 175.971 175.510 0.068 0.000 1.915 80 N CA -0.204 52.877 53.050 0.051 0.000 0.906 80 N CB 0.188 38.717 38.487 0.070 0.000 1.284 80 N HN -0.173 nan 8.380 nan 0.000 0.488 81 L N 1.013 122.266 121.223 0.050 0.000 2.093 81 L HA -0.011 4.329 4.340 0.000 0.000 0.208 81 L C 1.923 178.845 176.870 0.087 0.000 1.085 81 L CA 1.594 56.484 54.840 0.084 0.000 0.755 81 L CB -0.217 41.812 42.059 -0.051 0.000 0.904 81 L HN 0.287 nan 8.230 nan 0.000 0.435 82 K N -1.052 119.340 120.400 -0.013 0.000 2.525 82 K HA 0.091 4.411 4.320 0.000 0.000 0.192 82 K C 1.515 178.077 176.600 -0.063 0.000 1.029 82 K CA 0.641 56.882 56.287 -0.078 0.000 1.029 82 K CB -0.033 32.338 32.500 -0.215 0.000 0.814 82 K HN 0.393 nan 8.250 nan 0.000 0.503 83 G N -0.446 108.343 108.800 -0.020 0.000 2.801 83 G HA2 -0.049 3.911 3.960 0.000 0.000 0.213 83 G HA3 -0.049 3.911 3.960 0.000 0.000 0.213 83 G C 1.159 176.025 174.900 -0.057 0.000 1.052 83 G CA -0.102 44.975 45.100 -0.039 0.000 0.868 83 G HN 0.073 nan 8.290 nan 0.000 0.589 84 T N 0.572 115.103 114.554 -0.039 0.000 3.043 84 T HA 0.144 4.494 4.350 0.000 0.000 0.263 84 T C 1.052 175.519 174.700 -0.388 0.000 1.094 84 T CA 0.512 62.494 62.100 -0.195 0.000 1.127 84 T CB -0.137 68.628 68.868 -0.172 0.000 0.905 84 T HN 0.190 nan 8.240 nan 0.000 0.490 85 F N 0.397 120.253 119.950 -0.156 0.000 2.654 85 F HA 0.542 5.069 4.527 0.000 0.000 0.303 85 F C 1.896 177.612 175.800 -0.140 0.000 1.099 85 F CA -0.870 57.028 58.000 -0.170 0.000 1.270 85 F CB -0.283 38.585 39.000 -0.220 0.000 1.024 85 F HN 0.044 nan 8.300 nan 0.000 0.548 86 A N 0.615 123.428 122.820 -0.012 0.000 1.903 86 A HA -0.208 4.112 4.320 0.000 0.000 0.219 86 A C 2.452 180.018 177.584 -0.031 0.000 1.191 86 A CA 2.388 54.409 52.037 -0.027 0.000 0.638 86 A CB -0.982 17.991 19.000 -0.044 0.000 0.823 86 A HN 0.331 nan 8.150 nan 0.000 0.451 87 A N -0.804 121.987 122.820 -0.049 0.000 1.898 87 A HA 0.143 4.463 4.320 0.000 0.000 0.214 87 A C 2.161 179.739 177.584 -0.011 0.000 1.183 87 A CA 1.163 53.178 52.037 -0.036 0.000 0.622 87 A CB -0.532 18.440 19.000 -0.047 0.000 0.824 87 A HN 0.445 nan 8.150 nan 0.000 0.444 88 L N -0.372 120.844 121.223 -0.013 0.000 2.042 88 L HA -0.204 4.136 4.340 0.000 0.000 0.210 88 L C 2.936 179.847 176.870 0.068 0.000 1.076 88 L CA 1.577 56.451 54.840 0.057 0.000 0.749 88 L CB -0.485 41.576 42.059 0.005 0.000 0.893 88 L HN 0.535 nan 8.230 nan 0.000 0.432 89 S N -0.137 115.558 115.700 -0.009 0.000 2.359 89 S HA -0.314 4.156 4.470 0.000 0.000 0.223 89 S C 1.949 176.520 174.600 -0.047 0.000 1.039 89 S CA 2.073 60.242 58.200 -0.050 0.000 1.042 89 S CB -0.206 62.971 63.200 -0.038 0.000 0.915 89 S HN 0.471 nan 8.310 nan 0.000 0.439 90 E N -0.279 119.896 120.200 -0.042 0.000 2.160 90 E HA -0.163 4.187 4.350 0.000 0.000 0.195 90 E C 2.061 178.626 176.600 -0.060 0.000 0.991 90 E CA 1.204 57.565 56.400 -0.066 0.000 0.810 90 E CB -0.203 29.470 29.700 -0.045 0.000 0.742 90 E HN 0.557 nan 8.360 nan 0.000 0.466 91 L N -0.157 121.070 121.223 0.006 0.000 2.044 91 L HA -0.118 4.222 4.340 0.000 0.000 0.205 91 L C 1.855 178.694 176.870 -0.052 0.000 1.075 91 L CA 1.828 56.660 54.840 -0.014 0.000 0.747 91 L CB -0.227 41.855 42.059 0.039 0.000 0.903 91 L HN 0.120 nan 8.230 nan 0.000 0.435 92 H N -1.785 117.263 119.070 -0.037 0.000 2.524 92 H HA -0.008 4.548 4.556 0.000 0.000 0.282 92 H C 1.971 177.293 175.328 -0.011 0.000 1.016 92 H CA 1.195 57.264 56.048 0.035 0.000 1.270 92 H CB -0.300 29.569 29.762 0.177 0.000 1.394 92 H HN 0.422 nan 8.280 nan 0.000 0.568 93 C N 0.056 119.296 119.300 -0.100 0.000 3.593 93 C HA -0.016 4.444 4.460 0.000 0.000 0.284 93 C C 2.137 176.923 174.990 -0.340 0.000 1.414 93 C CA 0.458 59.203 59.018 -0.456 0.000 1.674 93 C CB -0.226 26.952 27.740 -0.937 0.000 2.104 93 C HN 0.597 nan 8.230 nan 0.000 0.604 94 D N 1.133 121.350 120.400 -0.306 0.000 2.277 94 D HA -0.061 4.579 4.640 0.000 0.000 0.208 94 D C 1.878 177.895 176.300 -0.472 0.000 0.962 94 D CA 0.848 54.704 54.000 -0.240 0.000 0.865 94 D CB -0.343 40.387 40.800 -0.116 0.000 0.939 94 D HN 0.446 nan 8.370 nan 0.000 0.510 95 K N 0.774 120.932 120.400 -0.404 0.000 2.056 95 K HA 0.151 4.471 4.320 0.000 0.000 0.205 95 K C 2.434 178.756 176.600 -0.465 0.000 1.035 95 K CA 0.243 56.316 56.287 -0.356 0.000 0.955 95 K CB -0.601 31.788 32.500 -0.186 0.000 0.769 95 K HN 0.173 nan 8.250 nan 0.000 0.447 96 L N 0.182 121.215 121.223 -0.316 0.000 2.209 96 L HA 0.003 4.343 4.340 0.000 0.000 0.207 96 L C -0.110 176.786 176.870 0.044 0.000 1.094 96 L CA 0.438 55.202 54.840 -0.127 0.000 0.790 96 L CB -0.487 41.499 42.059 -0.121 0.000 0.932 96 L HN 0.403 nan 8.230 nan 0.000 0.447 97 H N -1.200 117.932 119.070 0.103 0.000 2.882 97 H HA -0.089 4.467 4.556 0.000 0.000 0.314 97 H C -0.313 175.151 175.328 0.226 0.000 1.270 97 H CA 0.049 56.190 56.048 0.156 0.000 1.165 97 H CB -2.194 27.651 29.762 0.138 0.000 1.436 97 H HN 0.055 nan 8.280 nan 0.000 0.431 98 V N 0.893 120.945 119.914 0.230 0.000 2.607 98 V HA 0.071 4.191 4.120 0.000 0.000 0.289 98 V C 1.234 177.364 176.094 0.060 0.000 1.053 98 V CA -0.312 62.005 62.300 0.028 0.000 0.996 98 V CB 2.034 33.763 31.823 -0.157 0.000 0.995 98 V HN 0.307 nan 8.190 nan 0.000 0.476 99 D N 4.963 125.331 120.400 -0.054 0.000 2.345 99 D HA 0.154 4.794 4.640 0.000 0.000 0.247 99 D C -1.774 174.251 176.300 -0.459 0.000 1.108 99 D CA -1.460 52.467 54.000 -0.123 0.000 0.894 99 D CB 2.229 42.983 40.800 -0.077 0.000 1.203 99 D HN 0.250 nan 8.370 nan 0.000 0.430 100 P HA -0.090 nan 4.420 nan 0.000 0.226 100 P C 0.800 177.865 177.300 -0.392 0.000 1.153 100 P CA 0.703 63.492 63.100 -0.518 0.000 0.777 100 P CB 0.309 31.945 31.700 -0.106 0.000 0.794 101 E N -0.072 119.968 120.200 -0.267 0.000 2.338 101 E HA -0.148 4.202 4.350 0.000 0.000 0.197 101 E C 1.619 178.125 176.600 -0.158 0.000 1.007 101 E CA 1.148 57.460 56.400 -0.147 0.000 0.849 101 E CB -0.814 28.829 29.700 -0.095 0.000 0.774 101 E HN 0.163 nan 8.360 nan 0.000 0.506 102 N N -0.412 118.116 118.700 -0.285 0.000 2.300 102 N HA -0.084 4.657 4.740 0.000 0.000 0.179 102 N C 1.214 176.662 175.510 -0.104 0.000 1.016 102 N CA 0.784 53.713 53.050 -0.201 0.000 0.876 102 N CB -0.215 38.143 38.487 -0.215 0.000 0.979 102 N HN 0.221 nan 8.380 nan 0.000 0.432 103 F N 2.043 122.004 119.950 0.019 0.000 2.126 103 F HA -0.083 4.444 4.527 0.000 0.000 0.299 103 F C 2.398 178.216 175.800 0.030 0.000 1.096 103 F CA 0.736 58.747 58.000 0.018 0.000 1.255 103 F CB -0.668 38.317 39.000 -0.025 0.000 0.997 103 F HN -0.097 nan 8.300 nan 0.000 0.479 104 R N 0.865 121.456 120.500 0.151 0.000 2.103 104 R HA -0.179 4.161 4.340 0.000 0.000 0.234 104 R C 2.413 178.750 176.300 0.062 0.000 1.132 104 R CA 1.444 57.596 56.100 0.086 0.000 0.925 104 R CB -1.356 28.958 30.300 0.023 0.000 0.842 104 R HN 0.324 nan 8.270 nan 0.000 0.430 105 L N 0.337 121.549 121.223 -0.018 0.000 1.956 105 L HA -0.252 4.088 4.340 0.000 0.000 0.216 105 L C 2.553 179.449 176.870 0.042 0.000 1.073 105 L CA 1.444 56.232 54.840 -0.088 0.000 0.762 105 L CB -0.861 40.989 42.059 -0.347 0.000 0.889 105 L HN 0.163 nan 8.230 nan 0.000 0.433 106 L N 0.525 121.801 121.223 0.088 0.000 2.137 106 L HA -0.159 4.181 4.340 0.000 0.000 0.213 106 L C 2.277 179.239 176.870 0.152 0.000 1.085 106 L CA 2.116 57.045 54.840 0.149 0.000 0.760 106 L CB -0.906 41.288 42.059 0.226 0.000 0.893 106 L HN 0.222 nan 8.230 nan 0.000 0.434 107 G N -0.978 107.936 108.800 0.190 0.000 2.414 107 G HA2 -0.284 3.676 3.960 0.000 0.000 0.215 107 G HA3 -0.284 3.676 3.960 0.000 0.000 0.215 107 G C 1.449 176.425 174.900 0.126 0.000 1.188 107 G CA 0.736 45.956 45.100 0.200 0.000 0.783 107 G HN 0.445 nan 8.290 nan 0.000 0.537 108 N N 0.352 119.122 118.700 0.116 0.000 2.188 108 N HA -0.081 4.659 4.740 0.000 0.000 0.184 108 N C 2.338 177.907 175.510 0.098 0.000 1.018 108 N CA 0.960 54.076 53.050 0.111 0.000 0.858 108 N CB -0.251 38.302 38.487 0.111 0.000 0.989 108 N HN 0.186 nan 8.380 nan 0.000 0.426 109 V N 1.942 121.916 119.914 0.100 0.000 2.427 109 V HA -0.128 3.992 4.120 0.000 0.000 0.248 109 V C 2.418 178.521 176.094 0.016 0.000 1.051 109 V CA 0.853 63.200 62.300 0.079 0.000 1.048 109 V CB -0.481 31.407 31.823 0.109 0.000 0.666 109 V HN 0.285 nan 8.190 nan 0.000 0.456 110 L N -0.158 121.055 121.223 -0.017 0.000 2.079 110 L HA -0.179 4.161 4.340 0.000 0.000 0.210 110 L C 2.314 179.136 176.870 -0.080 0.000 1.081 110 L CA 1.552 56.330 54.840 -0.103 0.000 0.752 110 L CB -0.061 41.851 42.059 -0.245 0.000 0.896 110 L HN 0.209 nan 8.230 nan 0.000 0.433 111 V N -1.292 118.618 119.914 -0.007 0.000 2.407 111 V HA -0.201 3.919 4.120 0.000 0.000 0.245 111 V C 2.394 178.465 176.094 -0.039 0.000 1.041 111 V CA 1.260 63.569 62.300 0.015 0.000 1.040 111 V CB 0.092 32.008 31.823 0.155 0.000 0.671 111 V HN 0.246 nan 8.190 nan 0.000 0.455 112 V N -0.188 119.731 119.914 0.009 0.000 2.490 112 V HA -0.199 3.921 4.120 0.000 0.000 0.250 112 V C 2.362 178.430 176.094 -0.043 0.000 1.061 112 V CA 1.737 64.041 62.300 0.007 0.000 1.064 112 V CB -0.018 31.825 31.823 0.033 0.000 0.670 112 V HN 0.410 nan 8.190 nan 0.000 0.461 113 V N -0.583 119.298 119.914 -0.056 0.000 2.407 113 V HA -0.160 3.960 4.120 0.000 0.000 0.245 113 V C 2.187 178.238 176.094 -0.071 0.000 1.041 113 V CA 1.566 63.848 62.300 -0.030 0.000 1.040 113 V CB -0.313 31.482 31.823 -0.047 0.000 0.671 113 V HN 0.440 nan 8.190 nan 0.000 0.455 114 L N -0.031 121.043 121.223 -0.249 0.000 2.191 114 L HA -0.143 4.197 4.340 0.000 0.000 0.212 114 L C 2.610 179.110 176.870 -0.616 0.000 1.103 114 L CA 1.251 55.843 54.840 -0.413 0.000 0.769 114 L CB -0.672 40.988 42.059 -0.666 0.000 0.908 114 L HN 0.383 nan 8.230 nan 0.000 0.438 115 A N 0.141 122.618 122.820 -0.571 0.000 1.854 115 A HA -0.214 4.106 4.320 0.000 0.000 0.214 115 A C 2.420 179.939 177.584 -0.107 0.000 1.192 115 A CA 1.389 53.224 52.037 -0.336 0.000 0.611 115 A CB -0.516 18.451 19.000 -0.054 0.000 0.832 115 A HN 0.287 nan 8.150 nan 0.000 0.442 116 R N -1.285 119.164 120.500 -0.085 0.000 2.127 116 R HA -0.180 4.160 4.340 0.000 0.000 0.238 116 R C 2.076 178.261 176.300 -0.191 0.000 1.134 116 R CA 1.703 57.738 56.100 -0.108 0.000 0.975 116 R CB -0.360 29.869 30.300 -0.118 0.000 0.865 116 R HN 0.737 nan 8.270 nan 0.000 0.447 117 H N -1.538 117.399 119.070 -0.221 0.000 2.343 117 H HA -0.064 4.492 4.556 0.000 0.000 0.303 117 H C 1.295 176.361 175.328 -0.438 0.000 1.068 117 H CA 1.402 57.234 56.048 -0.359 0.000 1.359 117 H CB 0.039 29.508 29.762 -0.489 0.000 1.402 117 H HN 0.207 nan 8.280 nan 0.000 0.515 118 F N 0.670 120.599 119.950 -0.034 0.000 2.765 118 F HA 0.168 4.695 4.527 0.000 0.000 0.302 118 F C 1.873 177.693 175.800 0.034 0.000 1.111 118 F CA 0.433 58.432 58.000 -0.002 0.000 1.359 118 F CB -0.010 38.999 39.000 0.015 0.000 1.097 118 F HN 0.225 nan 8.300 nan 0.000 0.577 119 G N 1.053 109.930 108.800 0.129 0.000 2.627 119 G HA2 -0.417 3.543 3.960 0.000 0.000 0.312 119 G HA3 -0.417 3.543 3.960 0.000 0.000 0.312 119 G C 1.245 176.245 174.900 0.167 0.000 1.299 119 G CA 0.532 45.697 45.100 0.110 0.000 0.989 119 G HN 0.319 nan 8.290 nan 0.000 0.547 120 K N 0.915 121.387 120.400 0.120 0.000 2.519 120 K HA -0.048 4.272 4.320 0.000 0.000 0.196 120 K C 1.458 178.133 176.600 0.125 0.000 1.041 120 K CA 1.163 57.516 56.287 0.110 0.000 0.954 120 K CB -0.092 32.450 32.500 0.071 0.000 0.774 120 K HN 0.428 nan 8.250 nan 0.000 0.480 121 D N -0.279 120.224 120.400 0.173 0.000 2.333 121 D HA -0.066 4.574 4.640 0.000 0.000 0.208 121 D C 0.020 176.429 176.300 0.183 0.000 0.984 121 D CA 0.373 54.468 54.000 0.157 0.000 0.873 121 D CB 0.077 40.985 40.800 0.180 0.000 0.935 121 D HN 0.031 nan 8.370 nan 0.000 0.521 122 F N 3.219 123.208 119.950 0.065 0.000 2.605 122 F HA 0.112 4.639 4.527 0.000 0.000 0.352 122 F C 0.616 176.438 175.800 0.036 0.000 1.236 122 F CA -0.855 57.165 58.000 0.034 0.000 1.267 122 F CB -0.518 38.520 39.000 0.063 0.000 1.632 122 F HN -0.296 nan 8.300 nan 0.000 0.639 123 T N 2.960 117.451 114.554 -0.105 0.000 2.918 123 T HA 0.151 4.501 4.350 0.000 0.000 0.302 123 T C -1.364 173.218 174.700 -0.197 0.000 1.045 123 T CA -1.461 60.578 62.100 -0.100 0.000 1.114 123 T CB 1.087 69.915 68.868 -0.066 0.000 0.965 123 T HN 0.303 nan 8.240 nan 0.000 0.540 124 P HA -0.184 nan 4.420 nan 0.000 0.217 124 P C 0.942 178.169 177.300 -0.121 0.000 1.148 124 P CA 1.364 64.407 63.100 -0.096 0.000 0.834 124 P CB 0.175 31.854 31.700 -0.035 0.000 0.783 125 E N -0.315 119.820 120.200 -0.109 0.000 2.072 125 E HA -0.124 4.226 4.350 0.000 0.000 0.191 125 E C 2.105 178.629 176.600 -0.127 0.000 0.985 125 E CA 0.610 56.955 56.400 -0.092 0.000 0.801 125 E CB -1.088 28.573 29.700 -0.065 0.000 0.750 125 E HN 0.127 nan 8.360 nan 0.000 0.452 126 L N 1.092 122.196 121.223 -0.198 0.000 2.017 126 L HA -0.216 4.124 4.340 0.000 0.000 0.208 126 L C 2.414 179.113 176.870 -0.284 0.000 1.073 126 L CA 1.900 56.608 54.840 -0.220 0.000 0.745 126 L CB -0.487 41.388 42.059 -0.305 0.000 0.894 126 L HN 0.138 nan 8.230 nan 0.000 0.432 127 Q N -0.829 118.633 119.800 -0.563 0.000 2.152 127 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 127 Q C 2.082 178.052 176.000 -0.050 0.000 0.985 127 Q CA 1.904 57.467 55.803 -0.400 0.000 0.863 127 Q CB -0.209 28.358 28.738 -0.285 0.000 0.904 127 Q HN 0.651 nan 8.270 nan 0.000 0.422 128 A N -0.047 122.733 122.820 -0.068 0.000 1.902 128 A HA -0.184 4.136 4.320 0.000 0.000 0.217 128 A C 2.258 179.836 177.584 -0.010 0.000 1.181 128 A CA 1.757 53.781 52.037 -0.021 0.000 0.623 128 A CB -0.722 18.257 19.000 -0.035 0.000 0.818 128 A HN 0.444 nan 8.150 nan 0.000 0.443 129 S N -1.349 114.332 115.700 -0.032 0.000 2.351 129 S HA -0.183 4.287 4.470 0.000 0.000 0.220 129 S C 1.834 176.379 174.600 -0.093 0.000 1.035 129 S CA 1.680 59.834 58.200 -0.077 0.000 1.031 129 S CB -0.660 62.472 63.200 -0.113 0.000 0.928 129 S HN 0.630 nan 8.310 nan 0.000 0.433 130 Y N 2.202 122.498 120.300 -0.006 0.000 2.241 130 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 130 Y C 2.772 178.710 175.900 0.063 0.000 1.166 130 Y CA 1.240 59.376 58.100 0.061 0.000 1.203 130 Y CB -0.283 38.285 38.460 0.179 0.000 0.977 130 Y HN 0.238 nan 8.280 nan 0.000 0.529 131 Q N 0.470 120.369 119.800 0.164 0.000 2.226 131 Q HA -0.188 4.152 4.340 0.000 0.000 0.204 131 Q C 1.801 177.837 176.000 0.059 0.000 0.975 131 Q CA 1.686 57.560 55.803 0.117 0.000 0.866 131 Q CB -0.145 28.645 28.738 0.087 0.000 0.915 131 Q HN 0.642 nan 8.270 nan 0.000 0.440 132 K N -0.496 119.910 120.400 0.010 0.000 2.168 132 K HA 0.086 4.406 4.320 0.000 0.000 0.201 132 K C 1.827 178.399 176.600 -0.046 0.000 1.049 132 K CA 0.567 56.841 56.287 -0.021 0.000 0.974 132 K CB -0.130 32.346 32.500 -0.041 0.000 0.792 132 K HN -0.125 nan 8.250 nan 0.000 0.463 133 V N 1.871 121.731 119.914 -0.091 0.000 3.330 133 V HA -0.115 4.005 4.120 0.000 0.000 0.273 133 V C 1.716 177.781 176.094 -0.049 0.000 1.179 133 V CA 1.034 63.251 62.300 -0.139 0.000 1.174 133 V CB -0.317 31.322 31.823 -0.308 0.000 0.794 133 V HN 0.179 nan 8.190 nan 0.000 0.527 134 V N -0.710 119.222 119.914 0.030 0.000 2.996 134 V HA 0.213 4.333 4.120 0.000 0.000 0.235 134 V C 2.358 178.477 176.094 0.041 0.000 1.205 134 V CA 1.255 63.629 62.300 0.124 0.000 1.225 134 V CB 0.548 32.495 31.823 0.207 0.000 0.995 134 V HN 0.445 nan 8.190 nan 0.000 0.484 135 A N 0.192 123.024 122.820 0.020 0.000 2.019 135 A HA -0.042 4.278 4.320 0.000 0.000 0.219 135 A C 2.178 179.725 177.584 -0.062 0.000 1.164 135 A CA 1.939 53.973 52.037 -0.004 0.000 0.644 135 A CB -0.955 18.048 19.000 0.004 0.000 0.805 135 A HN 0.593 nan 8.150 nan 0.000 0.449 136 G N -0.681 108.062 108.800 -0.094 0.000 2.403 136 G HA2 -0.042 3.918 3.960 0.000 0.000 0.216 136 G HA3 -0.042 3.918 3.960 0.000 0.000 0.216 136 G C 1.443 176.186 174.900 -0.261 0.000 1.154 136 G CA 1.112 46.128 45.100 -0.140 0.000 0.784 136 G HN 0.308 nan 8.290 nan 0.000 0.538 137 V N 1.502 121.205 119.914 -0.353 0.000 2.427 137 V HA -0.082 4.038 4.120 0.000 0.000 0.248 137 V C 3.268 179.006 176.094 -0.594 0.000 1.051 137 V CA 1.820 63.701 62.300 -0.698 0.000 1.048 137 V CB -0.666 30.713 31.823 -0.741 0.000 0.666 137 V HN 0.449 nan 8.190 nan 0.000 0.456 138 A N 0.325 122.967 122.820 -0.297 0.000 1.930 138 A HA -0.186 4.134 4.320 0.000 0.000 0.217 138 A C 2.092 179.577 177.584 -0.165 0.000 1.175 138 A CA 1.828 53.764 52.037 -0.167 0.000 0.627 138 A CB -0.503 18.505 19.000 0.013 0.000 0.815 138 A HN 0.587 nan 8.150 nan 0.000 0.443 139 N N 0.232 118.844 118.700 -0.147 0.000 2.250 139 N HA -0.015 4.725 4.740 0.000 0.000 0.181 139 N C 1.960 177.415 175.510 -0.092 0.000 1.017 139 N CA 1.294 54.295 53.050 -0.082 0.000 0.866 139 N CB -0.487 37.975 38.487 -0.042 0.000 0.985 139 N HN 0.431 nan 8.380 nan 0.000 0.429 140 A N 1.642 124.345 122.820 -0.196 0.000 1.883 140 A HA -0.076 4.244 4.320 0.000 0.000 0.217 140 A C 2.299 179.786 177.584 -0.161 0.000 1.186 140 A CA 0.962 52.901 52.037 -0.163 0.000 0.624 140 A CB -0.904 17.908 19.000 -0.314 0.000 0.822 140 A HN 0.228 nan 8.150 nan 0.000 0.444 141 L N -1.193 119.806 121.223 -0.373 0.000 2.353 141 L HA -0.165 4.175 4.340 0.000 0.000 0.220 141 L C 2.580 179.257 176.870 -0.322 0.000 1.133 141 L CA 0.867 55.420 54.840 -0.477 0.000 0.798 141 L CB -0.152 41.330 42.059 -0.962 0.000 0.922 141 L HN 0.475 nan 8.230 nan 0.000 0.445 142 A N -2.511 120.247 122.820 -0.104 0.000 2.252 142 A HA -0.060 4.260 4.320 0.000 0.000 0.213 142 A C 1.676 179.362 177.584 0.170 0.000 1.188 142 A CA 0.073 52.228 52.037 0.197 0.000 0.863 142 A CB -0.357 18.737 19.000 0.157 0.000 0.893 142 A HN 0.400 nan 8.150 nan 0.000 0.495 143 H N 0.724 119.793 119.070 -0.002 0.000 2.280 143 H HA -0.025 4.531 4.556 0.000 0.000 0.294 143 H C 0.653 175.898 175.328 -0.139 0.000 1.064 143 H CA 1.706 57.734 56.048 -0.032 0.000 1.208 143 H CB 0.109 29.859 29.762 -0.020 0.000 1.365 143 H HN 0.036 nan 8.280 nan 0.000 0.511 144 K N 0.988 121.452 120.400 0.107 0.000 2.978 144 K HA -0.088 4.232 4.320 0.000 0.000 0.261 144 K C -0.113 176.394 176.600 -0.155 0.000 1.181 144 K CA 0.368 56.642 56.287 -0.023 0.000 1.164 144 K CB -0.647 31.853 32.500 -0.000 0.000 1.331 144 K HN 0.449 nan 8.250 nan 0.000 0.266 145 Y N 0.067 120.152 120.300 -0.357 0.000 2.259 145 Y HA -0.089 4.461 4.550 0.000 0.000 0.285 145 Y C 1.159 176.954 175.900 -0.174 0.000 1.130 145 Y CA 0.503 58.470 58.100 -0.223 0.000 1.144 145 Y CB -0.161 38.191 38.460 -0.179 0.000 1.093 145 Y HN 0.440 nan 8.280 nan 0.000 0.507 146 H N 0.000 119.221 119.070 0.251 0.000 2.539 146 H HA 0.000 4.556 4.556 0.000 0.000 0.296 146 H CA 0.000 56.141 56.048 0.155 0.000 1.023 146 H CB 0.000 29.822 29.762 0.099 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496