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 1qpw_1_D DATA FIRST_RESID 1 DATA SEQUENCE VHLSAEEKEA VLGLWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLSN DATA SEQUENCE ADAVMGNPKV KAHGKKVLQS FSDGLKHLDN LKGTFAKLSE LHCDQLHVDP DATA SEQUENCE ENFRLLGNVI VVVLARRLGH DFNPDVQAAF 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 0.000 176.116 176.094 0.037 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.009 0.000 1.235 1 V CB 0.000 31.788 31.823 -0.058 0.000 1.184 2 H N 2.278 121.326 119.070 -0.037 0.000 2.673 2 H HA 0.786 5.332 4.556 -0.017 0.000 0.293 2 H C -1.020 174.292 175.328 -0.026 0.000 1.065 2 H CA -0.395 55.636 56.048 -0.029 0.000 1.236 2 H CB 1.082 30.830 29.762 -0.023 0.000 1.389 2 H HN 0.770 nan 8.280 nan 0.000 0.481 3 L N 4.284 125.329 121.223 -0.296 0.000 2.296 3 L HA 0.314 4.644 4.340 -0.017 0.000 0.286 3 L C 0.709 177.405 176.870 -0.291 0.000 1.023 3 L CA -0.746 53.969 54.840 -0.209 0.000 0.812 3 L CB 1.504 43.481 42.059 -0.138 0.000 1.223 3 L HN 0.691 nan 8.230 nan 0.000 0.421 4 S N 2.620 118.215 115.700 -0.176 0.000 2.632 4 S HA 0.216 4.675 4.470 -0.017 0.000 0.254 4 S C 1.163 175.701 174.600 -0.103 0.000 1.291 4 S CA 0.196 58.314 58.200 -0.136 0.000 0.974 4 S CB 0.945 64.113 63.200 -0.053 0.000 1.016 4 S HN 0.676 nan 8.310 nan 0.000 0.579 5 A N 0.273 123.053 122.820 -0.066 0.000 1.935 5 A HA 0.062 4.371 4.320 -0.017 0.000 0.214 5 A C 2.204 179.769 177.584 -0.031 0.000 1.178 5 A CA 0.750 52.759 52.037 -0.047 0.000 0.640 5 A CB -0.786 18.194 19.000 -0.033 0.000 0.825 5 A HN 0.839 nan 8.150 nan 0.000 0.447 6 E N 0.737 120.922 120.200 -0.024 0.000 2.110 6 E HA -0.209 4.131 4.350 -0.017 0.000 0.193 6 E C 1.660 178.252 176.600 -0.013 0.000 0.988 6 E CA 1.377 57.768 56.400 -0.015 0.000 0.804 6 E CB -0.408 29.286 29.700 -0.011 0.000 0.745 6 E HN 0.777 nan 8.360 nan 0.000 0.458 7 E N 1.162 121.350 120.200 -0.020 0.000 2.046 7 E HA -0.129 4.211 4.350 -0.017 0.000 0.190 7 E C 2.143 178.742 176.600 -0.003 0.000 0.982 7 E CA 0.795 57.188 56.400 -0.012 0.000 0.800 7 E CB -0.056 29.631 29.700 -0.022 0.000 0.756 7 E HN 0.101 nan 8.360 nan 0.000 0.449 8 K N 1.320 121.706 120.400 -0.024 0.000 2.097 8 K HA -0.249 4.061 4.320 -0.017 0.000 0.206 8 K C 2.107 178.710 176.600 0.005 0.000 1.049 8 K CA 1.608 57.884 56.287 -0.018 0.000 0.933 8 K CB 0.042 32.514 32.500 -0.047 0.000 0.717 8 K HN 0.059 nan 8.250 nan 0.000 0.442 9 E N -0.137 120.065 120.200 0.003 0.000 2.150 9 E HA -0.154 4.186 4.350 -0.017 0.000 0.193 9 E C 1.680 178.300 176.600 0.032 0.000 0.985 9 E CA 0.962 57.370 56.400 0.015 0.000 0.814 9 E CB -0.101 29.602 29.700 0.006 0.000 0.752 9 E HN 0.394 nan 8.360 nan 0.000 0.466 10 A N 0.533 123.371 122.820 0.030 0.000 1.930 10 A HA -0.072 4.238 4.320 -0.017 0.000 0.217 10 A C 2.360 179.996 177.584 0.087 0.000 1.175 10 A CA 1.231 53.290 52.037 0.037 0.000 0.627 10 A CB -0.475 18.534 19.000 0.015 0.000 0.815 10 A HN 0.224 nan 8.150 nan 0.000 0.443 11 V N -0.008 119.978 119.914 0.120 0.000 2.283 11 V HA -0.204 3.906 4.120 -0.017 0.000 0.243 11 V C 2.521 178.747 176.094 0.219 0.000 1.039 11 V CA 1.905 64.333 62.300 0.213 0.000 1.016 11 V CB -0.684 31.246 31.823 0.178 0.000 0.650 11 V HN 0.560 nan 8.190 nan 0.000 0.449 12 L N 0.250 121.556 121.223 0.139 0.000 2.217 12 L HA -0.002 4.328 4.340 -0.017 0.000 0.211 12 L C 2.562 179.532 176.870 0.167 0.000 1.107 12 L CA 1.371 56.300 54.840 0.148 0.000 0.783 12 L CB -0.991 41.108 42.059 0.067 0.000 0.919 12 L HN 0.465 nan 8.230 nan 0.000 0.442 13 G N 0.078 108.950 108.800 0.120 0.000 2.404 13 G HA2 -0.220 3.730 3.960 -0.017 0.000 0.215 13 G HA3 -0.220 3.730 3.960 -0.017 0.000 0.215 13 G C 1.547 176.511 174.900 0.107 0.000 1.174 13 G CA 0.172 45.328 45.100 0.093 0.000 0.780 13 G HN 0.147 nan 8.290 nan 0.000 0.537 14 L N -0.192 121.111 121.223 0.133 0.000 2.042 14 L HA -0.020 4.310 4.340 -0.017 0.000 0.210 14 L C 2.322 179.287 176.870 0.158 0.000 1.076 14 L CA 1.648 56.568 54.840 0.133 0.000 0.749 14 L CB -0.806 41.354 42.059 0.169 0.000 0.893 14 L HN 0.493 nan 8.230 nan 0.000 0.432 15 W N 0.513 121.839 121.300 0.043 0.000 2.525 15 W HA -0.085 4.564 4.660 -0.018 0.000 0.259 15 W C 1.846 178.383 176.519 0.031 0.000 1.253 15 W CA 0.924 58.298 57.345 0.048 0.000 1.262 15 W CB -0.097 29.423 29.460 0.099 0.000 1.122 15 W HN 0.322 nan 8.180 nan 0.000 0.607 16 G N 0.250 109.136 108.800 0.143 0.000 2.572 16 G HA2 -0.205 3.744 3.960 -0.017 0.000 0.216 16 G HA3 -0.205 3.744 3.960 -0.017 0.000 0.216 16 G C 1.437 176.313 174.900 -0.039 0.000 1.133 16 G CA 0.303 45.437 45.100 0.056 0.000 0.791 16 G HN 0.188 nan 8.290 nan 0.000 0.538 17 K N -0.222 120.137 120.400 -0.069 0.000 2.400 17 K HA 0.178 4.487 4.320 -0.017 0.000 0.194 17 K C 0.205 176.688 176.600 -0.194 0.000 1.033 17 K CA -0.216 56.009 56.287 -0.102 0.000 1.021 17 K CB 0.694 33.153 32.500 -0.068 0.000 0.808 17 K HN 0.105 nan 8.250 nan 0.000 0.505 18 V N 3.130 122.843 119.914 -0.335 0.000 2.455 18 V HA 0.004 4.113 4.120 -0.017 0.000 0.273 18 V C 0.049 175.934 176.094 -0.348 0.000 1.045 18 V CA -0.725 61.293 62.300 -0.470 0.000 0.976 18 V CB 0.726 31.971 31.823 -0.964 0.000 0.993 18 V HN 0.239 nan 8.190 nan 0.000 0.475 19 N N 5.267 123.816 118.700 -0.251 0.000 2.415 19 N HA 0.078 4.808 4.740 -0.017 0.000 0.250 19 N C 0.784 176.183 175.510 -0.186 0.000 1.127 19 N CA 0.165 53.110 53.050 -0.176 0.000 0.945 19 N CB 1.514 39.923 38.487 -0.130 0.000 1.196 19 N HN 0.386 nan 8.380 nan 0.000 0.499 20 V N 2.432 122.249 119.914 -0.163 0.000 2.343 20 V HA -0.246 3.864 4.120 -0.017 0.000 0.247 20 V C 0.818 176.866 176.094 -0.076 0.000 1.051 20 V CA 2.083 64.309 62.300 -0.122 0.000 1.036 20 V CB -0.572 31.234 31.823 -0.028 0.000 0.654 20 V HN 0.789 nan 8.190 nan 0.000 0.451 21 D N -1.323 119.042 120.400 -0.057 0.000 3.038 21 D HA 0.147 4.777 4.640 -0.017 0.000 0.243 21 D C 0.770 177.035 176.300 -0.059 0.000 1.245 21 D CA 0.253 54.227 54.000 -0.044 0.000 0.871 21 D CB 0.660 41.445 40.800 -0.025 0.000 1.089 21 D HN 0.420 nan 8.370 nan 0.000 0.464 22 E N -1.145 119.006 120.200 -0.082 0.000 3.027 22 E HA 0.094 4.434 4.350 -0.017 0.000 0.221 22 E C 1.544 178.082 176.600 -0.102 0.000 1.070 22 E CA 0.071 56.420 56.400 -0.085 0.000 1.705 22 E CB -0.020 29.624 29.700 -0.093 0.000 1.998 22 E HN 0.030 nan 8.360 nan 0.000 0.976 23 V N 0.735 120.567 119.914 -0.137 0.000 2.295 23 V HA -0.172 3.938 4.120 -0.017 0.000 0.246 23 V C 2.185 178.204 176.094 -0.126 0.000 1.049 23 V CA 2.314 64.516 62.300 -0.162 0.000 1.024 23 V CB -0.809 30.868 31.823 -0.242 0.000 0.648 23 V HN 0.455 nan 8.190 nan 0.000 0.447 24 G N -0.342 108.399 108.800 -0.098 0.000 2.422 24 G HA2 -0.138 3.812 3.960 -0.017 0.000 0.218 24 G HA3 -0.138 3.812 3.960 -0.017 0.000 0.218 24 G C 1.585 176.451 174.900 -0.057 0.000 1.146 24 G CA 0.937 45.997 45.100 -0.067 0.000 0.769 24 G HN 0.595 nan 8.290 nan 0.000 0.547 25 G N 0.260 109.028 108.800 -0.054 0.000 2.394 25 G HA2 -0.125 3.825 3.960 -0.017 0.000 0.215 25 G HA3 -0.125 3.825 3.960 -0.017 0.000 0.215 25 G C 1.528 176.397 174.900 -0.052 0.000 1.165 25 G CA 1.055 46.130 45.100 -0.042 0.000 0.784 25 G HN 0.520 nan 8.290 nan 0.000 0.535 26 E N 0.376 120.536 120.200 -0.067 0.000 2.152 26 E HA 0.048 4.388 4.350 -0.017 0.000 0.192 26 E C 2.661 179.218 176.600 -0.073 0.000 0.983 26 E CA 0.810 57.167 56.400 -0.072 0.000 0.818 26 E CB -0.140 29.509 29.700 -0.085 0.000 0.758 26 E HN 0.340 nan 8.360 nan 0.000 0.467 27 A N 0.803 123.577 122.820 -0.077 0.000 1.929 27 A HA -0.087 4.223 4.320 -0.017 0.000 0.216 27 A C 2.048 179.601 177.584 -0.051 0.000 1.176 27 A CA 0.769 52.765 52.037 -0.068 0.000 0.628 27 A CB -0.405 18.547 19.000 -0.079 0.000 0.816 27 A HN 0.350 nan 8.150 nan 0.000 0.444 28 L N -0.151 121.041 121.223 -0.052 0.000 2.109 28 L HA 0.100 4.430 4.340 -0.017 0.000 0.207 28 L C 2.369 179.179 176.870 -0.099 0.000 1.086 28 L CA 1.900 56.697 54.840 -0.072 0.000 0.760 28 L CB -0.729 41.301 42.059 -0.049 0.000 0.910 28 L HN 0.298 nan 8.230 nan 0.000 0.437 29 G N -0.761 107.995 108.800 -0.073 0.000 2.422 29 G HA2 -0.231 3.719 3.960 -0.017 0.000 0.218 29 G HA3 -0.231 3.719 3.960 -0.017 0.000 0.218 29 G C 1.703 176.559 174.900 -0.074 0.000 1.146 29 G CA 0.641 45.700 45.100 -0.069 0.000 0.769 29 G HN 0.376 nan 8.290 nan 0.000 0.547 30 R N -0.573 119.885 120.500 -0.070 0.000 2.115 30 R HA 0.108 4.438 4.340 -0.017 0.000 0.226 30 R C 2.423 178.675 176.300 -0.080 0.000 1.100 30 R CA 0.733 56.785 56.100 -0.080 0.000 0.980 30 R CB -0.407 29.852 30.300 -0.069 0.000 0.875 30 R HN 0.378 nan 8.270 nan 0.000 0.445 31 L N 0.797 121.997 121.223 -0.038 0.000 2.017 31 L HA -0.154 4.175 4.340 -0.017 0.000 0.208 31 L C 1.772 178.616 176.870 -0.043 0.000 1.073 31 L CA 1.651 56.510 54.840 0.031 0.000 0.745 31 L CB -0.270 41.803 42.059 0.023 0.000 0.894 31 L HN 0.031 nan 8.230 nan 0.000 0.432 32 L N -1.227 119.945 121.223 -0.086 0.000 2.141 32 L HA -0.133 4.197 4.340 -0.017 0.000 0.209 32 L C 2.364 179.179 176.870 -0.092 0.000 1.094 32 L CA 1.210 56.002 54.840 -0.081 0.000 0.763 32 L CB -0.967 41.037 42.059 -0.092 0.000 0.908 32 L HN 0.116 nan 8.230 nan 0.000 0.437 33 V N -1.673 118.176 119.914 -0.109 0.000 2.302 33 V HA -0.156 3.954 4.120 -0.017 0.000 0.243 33 V C 2.279 178.258 176.094 -0.193 0.000 1.036 33 V CA 1.205 63.435 62.300 -0.117 0.000 1.020 33 V CB -0.144 31.618 31.823 -0.101 0.000 0.657 33 V HN 0.194 nan 8.190 nan 0.000 0.453 34 V N -1.502 118.229 119.914 -0.305 0.000 2.667 34 V HA -0.083 4.027 4.120 -0.017 0.000 0.252 34 V C 0.547 176.112 176.094 -0.882 0.000 1.065 34 V CA 1.206 63.159 62.300 -0.578 0.000 1.083 34 V CB -0.596 30.800 31.823 -0.713 0.000 0.692 34 V HN 0.613 nan 8.190 nan 0.000 0.468 35 Y N -1.136 118.933 120.300 -0.385 0.000 2.705 35 Y HA 0.399 4.938 4.550 -0.017 0.000 0.355 35 Y C -2.000 173.394 175.900 -0.844 0.000 1.039 35 Y CA -2.735 54.840 58.100 -0.875 0.000 1.233 35 Y CB 0.753 38.534 38.460 -1.132 0.000 1.103 35 Y HN 0.115 nan 8.280 nan 0.000 0.624 36 P HA -0.195 nan 4.420 nan 0.000 0.217 36 P C 1.294 178.633 177.300 0.064 0.000 1.148 36 P CA 1.813 64.880 63.100 -0.055 0.000 0.828 36 P CB -0.033 31.702 31.700 0.058 0.000 0.783 37 W N 0.018 121.420 121.300 0.170 0.000 2.421 37 W HA -0.132 4.521 4.660 -0.012 0.000 0.270 37 W C 1.629 178.305 176.519 0.261 0.000 1.233 37 W CA 1.550 58.993 57.345 0.164 0.000 1.226 37 W CB -2.572 26.977 29.460 0.149 0.000 1.121 37 W HN -0.047 nan 8.180 nan 0.000 0.579 38 T N -1.766 112.809 114.554 0.035 0.000 2.962 38 T HA -0.180 4.160 4.350 -0.017 0.000 0.270 38 T C 1.601 176.614 174.700 0.521 0.000 1.088 38 T CA 1.534 63.841 62.100 0.345 0.000 1.127 38 T CB -0.555 68.401 68.868 0.147 0.000 0.883 38 T HN 0.456 nan 8.240 nan 0.000 0.493 39 Q N 0.588 120.572 119.800 0.306 0.000 2.135 39 Q HA -0.105 4.224 4.340 -0.017 0.000 0.204 39 Q C 2.548 178.687 176.000 0.231 0.000 0.981 39 Q CA 1.306 57.279 55.803 0.282 0.000 0.856 39 Q CB -0.283 28.545 28.738 0.150 0.000 0.902 39 Q HN 0.537 nan 8.270 nan 0.000 0.425 40 R N 0.021 120.599 120.500 0.131 0.000 2.133 40 R HA -0.198 4.132 4.340 -0.017 0.000 0.247 40 R C 1.423 177.599 176.300 -0.207 0.000 1.151 40 R CA 1.590 57.636 56.100 -0.090 0.000 0.971 40 R CB -0.158 29.984 30.300 -0.264 0.000 0.866 40 R HN 0.261 nan 8.270 nan 0.000 0.447 41 F N -1.635 118.206 119.950 -0.182 0.000 2.789 41 F HA 0.075 4.592 4.527 -0.016 0.000 0.300 41 F C 0.675 175.937 175.800 -0.897 0.000 1.132 41 F CA 0.222 57.912 58.000 -0.516 0.000 1.404 41 F CB 0.395 38.964 39.000 -0.718 0.000 1.114 41 F HN -0.063 nan 8.300 nan 0.000 0.584 42 F N -0.203 119.692 119.950 -0.092 0.000 2.764 42 F HA 0.160 4.679 4.527 -0.015 0.000 0.310 42 F C 1.708 177.363 175.800 -0.243 0.000 1.124 42 F CA -0.619 57.102 58.000 -0.466 0.000 1.252 42 F CB -0.506 38.170 39.000 -0.540 0.000 1.010 42 F HN 0.016 nan 8.300 nan 0.000 0.518 43 E N -0.896 119.297 120.200 -0.011 0.000 2.347 43 E HA -0.086 4.254 4.350 -0.017 0.000 0.196 43 E C 1.233 177.887 176.600 0.091 0.000 1.008 43 E CA 1.048 57.483 56.400 0.059 0.000 0.852 43 E CB -0.295 29.416 29.700 0.018 0.000 0.783 43 E HN 0.228 nan 8.360 nan 0.000 0.505 44 S N 0.494 116.239 115.700 0.075 0.000 2.595 44 S HA 0.001 4.461 4.470 -0.017 0.000 0.235 44 S C 0.750 175.555 174.600 0.341 0.000 0.974 44 S CA 0.287 58.580 58.200 0.154 0.000 0.942 44 S CB -0.222 63.046 63.200 0.113 0.000 0.766 44 S HN 0.223 nan 8.310 nan 0.000 0.536 45 F N 1.607 121.612 119.950 0.092 0.000 2.765 45 F HA 0.364 4.882 4.527 -0.014 0.000 0.302 45 F C 1.775 177.612 175.800 0.062 0.000 1.111 45 F CA -0.239 57.814 58.000 0.088 0.000 1.359 45 F CB -0.624 38.450 39.000 0.123 0.000 1.097 45 F HN 0.319 nan 8.300 nan 0.000 0.577 46 G N 0.187 109.118 108.800 0.218 0.000 2.456 46 G HA2 -0.205 3.745 3.960 -0.017 0.000 0.204 46 G HA3 -0.205 3.745 3.960 -0.017 0.000 0.204 46 G C -1.023 173.939 174.900 0.103 0.000 1.193 46 G CA -0.469 44.706 45.100 0.124 0.000 1.220 46 G HN 0.066 nan 8.290 nan 0.000 0.565 47 D N 1.537 121.983 120.400 0.076 0.000 2.453 47 D HA 0.532 5.162 4.640 -0.017 0.000 0.223 47 D C 1.405 177.744 176.300 0.065 0.000 1.183 47 D CA -0.071 53.964 54.000 0.059 0.000 0.933 47 D CB -0.095 40.728 40.800 0.038 0.000 1.038 47 D HN 0.385 nan 8.370 nan 0.000 0.513 48 L N 2.250 123.518 121.223 0.075 0.000 2.700 48 L HA 0.087 4.417 4.340 -0.017 0.000 0.234 48 L C 1.641 178.539 176.870 0.047 0.000 1.156 48 L CA -0.100 54.782 54.840 0.070 0.000 0.946 48 L CB 0.005 42.125 42.059 0.101 0.000 1.216 48 L HN 0.309 nan 8.230 nan 0.000 0.493 49 S N 0.189 115.913 115.700 0.040 0.000 2.727 49 S HA 0.028 4.488 4.470 -0.017 0.000 0.226 49 S C 0.434 175.045 174.600 0.018 0.000 0.963 49 S CA -0.293 57.924 58.200 0.029 0.000 0.950 49 S CB -0.805 62.411 63.200 0.028 0.000 0.779 49 S HN 0.692 nan 8.310 nan 0.000 0.532 50 N N -1.437 117.270 118.700 0.012 0.000 4.107 50 N HA 0.201 4.931 4.740 -0.017 0.000 0.213 50 N C 0.472 175.978 175.510 -0.006 0.000 1.216 50 N CA -0.179 52.872 53.050 0.002 0.000 0.925 50 N CB 0.745 39.233 38.487 0.002 0.000 1.541 50 N HN 0.021 nan 8.380 nan 0.000 0.524 51 A N 1.221 124.031 122.820 -0.016 0.000 1.882 51 A HA -0.295 4.014 4.320 -0.017 0.000 0.220 51 A C 1.313 178.884 177.584 -0.021 0.000 1.253 51 A CA 2.711 54.733 52.037 -0.025 0.000 0.664 51 A CB -1.090 17.892 19.000 -0.031 0.000 0.838 51 A HN 0.786 nan 8.150 nan 0.000 0.460 52 D N -0.562 119.828 120.400 -0.017 0.000 2.265 52 D HA 0.035 4.664 4.640 -0.017 0.000 0.208 52 D C 1.937 178.231 176.300 -0.010 0.000 0.977 52 D CA 1.310 55.301 54.000 -0.015 0.000 0.871 52 D CB -0.232 40.560 40.800 -0.013 0.000 0.925 52 D HN 0.506 nan 8.370 nan 0.000 0.485 53 A N -0.253 122.566 122.820 -0.003 0.000 1.984 53 A HA 0.028 4.337 4.320 -0.017 0.000 0.214 53 A C 2.316 179.907 177.584 0.012 0.000 1.173 53 A CA 0.341 52.382 52.037 0.006 0.000 0.673 53 A CB -0.165 18.843 19.000 0.013 0.000 0.830 53 A HN 0.118 nan 8.150 nan 0.000 0.453 54 V N 0.030 119.949 119.914 0.007 0.000 2.255 54 V HA -0.215 3.895 4.120 -0.017 0.000 0.243 54 V C 2.594 178.685 176.094 -0.004 0.000 1.038 54 V CA 1.881 64.186 62.300 0.010 0.000 1.008 54 V CB -0.591 31.228 31.823 -0.007 0.000 0.645 54 V HN 0.458 nan 8.190 nan 0.000 0.449 55 M N 0.640 120.229 119.600 -0.018 0.000 2.195 55 M HA -0.102 4.368 4.480 -0.017 0.000 0.260 55 M C 1.937 178.223 176.300 -0.022 0.000 1.066 55 M CA 1.886 57.170 55.300 -0.025 0.000 1.089 55 M CB -1.652 30.929 32.600 -0.031 0.000 1.377 55 M HN 0.446 nan 8.290 nan 0.000 0.411 56 G N -0.080 108.711 108.800 -0.016 0.000 3.233 56 G HA2 -0.044 3.906 3.960 -0.017 0.000 0.227 56 G HA3 -0.044 3.906 3.960 -0.017 0.000 0.227 56 G C 0.408 175.297 174.900 -0.017 0.000 1.175 56 G CA -0.268 44.821 45.100 -0.017 0.000 0.781 56 G HN 0.352 nan 8.290 nan 0.000 0.542 57 N N 0.902 119.594 118.700 -0.014 0.000 2.422 57 N HA 0.206 4.936 4.740 -0.017 0.000 0.264 57 N C -1.620 173.860 175.510 -0.052 0.000 1.063 57 N CA -1.739 51.300 53.050 -0.019 0.000 0.959 57 N CB 2.405 40.900 38.487 0.013 0.000 1.087 57 N HN -0.175 nan 8.380 nan 0.000 0.483 58 P HA -0.115 nan 4.420 nan 0.000 0.215 58 P C 0.673 177.885 177.300 -0.147 0.000 1.157 58 P CA 1.770 64.816 63.100 -0.090 0.000 0.874 58 P CB 0.407 32.058 31.700 -0.082 0.000 0.790 59 K N -1.096 119.142 120.400 -0.269 0.000 2.288 59 K HA -0.017 4.293 4.320 -0.017 0.000 0.201 59 K C 1.887 178.211 176.600 -0.461 0.000 1.048 59 K CA 0.506 56.461 56.287 -0.554 0.000 0.956 59 K CB -0.714 31.164 32.500 -1.037 0.000 0.746 59 K HN -0.052 nan 8.250 nan 0.000 0.461 60 V N 1.015 120.835 119.914 -0.156 0.000 2.379 60 V HA -0.233 3.877 4.120 -0.017 0.000 0.245 60 V C 1.839 177.958 176.094 0.041 0.000 1.044 60 V CA 1.667 64.009 62.300 0.070 0.000 1.036 60 V CB -0.170 31.688 31.823 0.057 0.000 0.664 60 V HN 0.245 nan 8.190 nan 0.000 0.453 61 K N 0.155 120.545 120.400 -0.017 0.000 2.025 61 K HA -0.092 4.218 4.320 -0.017 0.000 0.207 61 K C 2.276 178.874 176.600 -0.003 0.000 1.049 61 K CA 1.511 57.789 56.287 -0.016 0.000 0.933 61 K CB -0.454 32.027 32.500 -0.032 0.000 0.714 61 K HN 0.453 nan 8.250 nan 0.000 0.438 62 A N 0.600 123.412 122.820 -0.013 0.000 1.902 62 A HA -0.218 4.092 4.320 -0.017 0.000 0.217 62 A C 1.954 179.582 177.584 0.073 0.000 1.181 62 A CA 1.854 53.897 52.037 0.009 0.000 0.623 62 A CB -0.720 18.269 19.000 -0.019 0.000 0.818 62 A HN 0.413 nan 8.150 nan 0.000 0.443 63 H N -0.565 118.532 119.070 0.046 0.000 2.462 63 H HA 0.094 4.640 4.556 -0.017 0.000 0.292 63 H C 2.021 177.432 175.328 0.140 0.000 1.049 63 H CA 1.339 57.487 56.048 0.166 0.000 1.334 63 H CB -0.346 29.650 29.762 0.391 0.000 1.404 63 H HN 0.337 nan 8.280 nan 0.000 0.544 64 G N 0.191 108.994 108.800 0.006 0.000 2.422 64 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.218 64 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.218 64 G C 1.689 176.557 174.900 -0.053 0.000 1.140 64 G CA 0.537 45.609 45.100 -0.047 0.000 0.775 64 G HN 0.391 nan 8.290 nan 0.000 0.545 65 K N 0.424 120.808 120.400 -0.026 0.000 2.026 65 K HA -0.057 4.252 4.320 -0.017 0.000 0.208 65 K C 2.498 179.106 176.600 0.013 0.000 1.048 65 K CA 1.221 57.507 56.287 -0.002 0.000 0.929 65 K CB -0.134 32.370 32.500 0.006 0.000 0.713 65 K HN 0.143 nan 8.250 nan 0.000 0.439 66 K N 0.168 120.558 120.400 -0.016 0.000 2.032 66 K HA -0.143 4.167 4.320 -0.017 0.000 0.209 66 K C 2.050 178.657 176.600 0.012 0.000 1.048 66 K CA 1.582 57.871 56.287 0.002 0.000 0.927 66 K CB -0.177 32.318 32.500 -0.008 0.000 0.712 66 K HN 0.014 nan 8.250 nan 0.000 0.441 67 V N 1.556 121.423 119.914 -0.079 0.000 2.255 67 V HA -0.247 3.863 4.120 -0.017 0.000 0.247 67 V C 2.253 178.436 176.094 0.149 0.000 1.051 67 V CA 1.576 63.885 62.300 0.015 0.000 1.018 67 V CB -0.327 31.471 31.823 -0.042 0.000 0.641 67 V HN 0.247 nan 8.190 nan 0.000 0.445 68 L N -0.530 120.765 121.223 0.120 0.000 2.362 68 L HA -0.144 4.185 4.340 -0.017 0.000 0.219 68 L C 2.407 179.491 176.870 0.357 0.000 1.134 68 L CA 1.513 56.490 54.840 0.229 0.000 0.807 68 L CB -0.366 41.764 42.059 0.119 0.000 0.927 68 L HN 0.361 nan 8.230 nan 0.000 0.447 69 Q N -1.162 118.783 119.800 0.242 0.000 2.046 69 Q HA -0.170 4.159 4.340 -0.017 0.000 0.200 69 Q C 2.340 178.487 176.000 0.247 0.000 0.975 69 Q CA 2.060 58.000 55.803 0.228 0.000 0.836 69 Q CB -0.158 28.667 28.738 0.145 0.000 0.896 69 Q HN 0.402 nan 8.270 nan 0.000 0.428 70 S N -0.457 115.393 115.700 0.250 0.000 2.400 70 S HA -0.123 4.336 4.470 -0.017 0.000 0.232 70 S C 1.427 176.239 174.600 0.354 0.000 1.025 70 S CA 1.001 59.367 58.200 0.277 0.000 0.993 70 S CB -0.388 63.007 63.200 0.326 0.000 0.808 70 S HN 0.405 nan 8.310 nan 0.000 0.478 71 F N 1.770 121.846 119.950 0.210 0.000 2.084 71 F HA -0.136 4.380 4.527 -0.018 0.000 0.296 71 F C 2.720 178.506 175.800 -0.024 0.000 1.111 71 F CA 1.387 59.465 58.000 0.130 0.000 1.224 71 F CB -0.457 38.659 39.000 0.193 0.000 0.991 71 F HN 0.092 nan 8.300 nan 0.000 0.471 72 S N 0.210 116.071 115.700 0.268 0.000 2.372 72 S HA -0.268 4.191 4.470 -0.017 0.000 0.227 72 S C 1.534 176.129 174.600 -0.010 0.000 1.044 72 S CA 1.779 60.035 58.200 0.093 0.000 1.050 72 S CB -0.586 62.839 63.200 0.376 0.000 0.901 72 S HN 0.397 nan 8.310 nan 0.000 0.447 73 D N 1.072 121.501 120.400 0.048 0.000 2.116 73 D HA -0.074 4.555 4.640 -0.017 0.000 0.193 73 D C 2.151 178.447 176.300 -0.005 0.000 0.998 73 D CA 1.417 55.429 54.000 0.020 0.000 0.836 73 D CB -1.020 39.769 40.800 -0.017 0.000 0.951 73 D HN 0.486 nan 8.370 nan 0.000 0.449 74 G N 0.337 109.093 108.800 -0.074 0.000 2.448 74 G HA2 -0.173 3.777 3.960 -0.017 0.000 0.219 74 G HA3 -0.173 3.777 3.960 -0.017 0.000 0.219 74 G C 1.677 176.501 174.900 -0.128 0.000 1.127 74 G CA 0.098 45.141 45.100 -0.095 0.000 0.766 74 G HN 0.245 nan 8.290 nan 0.000 0.552 75 L N 0.434 121.525 121.223 -0.219 0.000 2.141 75 L HA 0.016 4.345 4.340 -0.017 0.000 0.209 75 L C 2.364 179.104 176.870 -0.217 0.000 1.094 75 L CA 1.180 55.853 54.840 -0.279 0.000 0.763 75 L CB -0.093 41.695 42.059 -0.453 0.000 0.908 75 L HN 0.347 nan 8.230 nan 0.000 0.437 76 K N -1.444 118.815 120.400 -0.234 0.000 2.596 76 K HA 0.069 4.378 4.320 -0.017 0.000 0.211 76 K C -0.102 176.137 176.600 -0.601 0.000 1.046 76 K CA 0.103 56.184 56.287 -0.344 0.000 1.202 76 K CB 0.120 32.418 32.500 -0.336 0.000 0.925 76 K HN 0.358 nan 8.250 nan 0.000 0.486 77 H N 0.762 119.753 119.070 -0.132 0.000 3.064 77 H HA 0.123 4.669 4.556 -0.017 0.000 0.232 77 H C 0.669 175.926 175.328 -0.118 0.000 1.308 77 H CA -0.478 55.492 56.048 -0.129 0.000 1.010 77 H CB 0.721 30.380 29.762 -0.171 0.000 2.408 77 H HN 0.039 nan 8.280 nan 0.000 0.599 78 L N 1.805 122.994 121.223 -0.057 0.000 2.189 78 L HA -0.178 4.151 4.340 -0.017 0.000 0.214 78 L C 2.312 179.158 176.870 -0.039 0.000 1.097 78 L CA 1.921 56.724 54.840 -0.061 0.000 0.764 78 L CB -0.563 41.442 42.059 -0.090 0.000 0.900 78 L HN 0.500 nan 8.230 nan 0.000 0.436 79 D N -1.962 118.421 120.400 -0.028 0.000 2.277 79 D HA -0.138 4.492 4.640 -0.017 0.000 0.208 79 D C 0.893 177.184 176.300 -0.016 0.000 0.962 79 D CA 0.443 54.431 54.000 -0.020 0.000 0.865 79 D CB -0.273 40.517 40.800 -0.018 0.000 0.939 79 D HN 0.307 nan 8.370 nan 0.000 0.510 80 N N 0.114 118.808 118.700 -0.009 0.000 2.757 80 N HA 0.170 4.900 4.740 -0.017 0.000 0.296 80 N C 0.625 176.103 175.510 -0.053 0.000 1.874 80 N CA -0.290 52.739 53.050 -0.035 0.000 0.885 80 N CB 0.086 38.550 38.487 -0.039 0.000 1.242 80 N HN 0.019 nan 8.380 nan 0.000 0.488 81 L N 0.227 121.439 121.223 -0.019 0.000 2.072 81 L HA 0.002 4.331 4.340 -0.017 0.000 0.205 81 L C 1.817 178.741 176.870 0.090 0.000 1.079 81 L CA 0.803 55.679 54.840 0.061 0.000 0.752 81 L CB -0.082 42.024 42.059 0.079 0.000 0.906 81 L HN 0.218 nan 8.230 nan 0.000 0.436 82 K N 0.499 120.899 120.400 0.000 0.000 2.009 82 K HA -0.140 4.169 4.320 -0.017 0.000 0.210 82 K C 2.001 178.583 176.600 -0.030 0.000 1.049 82 K CA 1.609 57.877 56.287 -0.033 0.000 0.929 82 K CB -1.113 31.269 32.500 -0.197 0.000 0.714 82 K HN 0.314 nan 8.250 nan 0.000 0.440 83 G N -0.699 108.049 108.800 -0.087 0.000 2.422 83 G HA2 -0.222 3.728 3.960 -0.017 0.000 0.218 83 G HA3 -0.222 3.728 3.960 -0.017 0.000 0.218 83 G C 1.497 176.291 174.900 -0.176 0.000 1.146 83 G CA 1.391 46.429 45.100 -0.103 0.000 0.769 83 G HN 0.304 nan 8.290 nan 0.000 0.547 84 T N 0.711 115.087 114.554 -0.297 0.000 2.867 84 T HA -0.010 4.329 4.350 -0.017 0.000 0.268 84 T C 1.407 175.739 174.700 -0.613 0.000 1.057 84 T CA 0.648 62.428 62.100 -0.533 0.000 1.136 84 T CB -0.229 68.188 68.868 -0.752 0.000 0.874 84 T HN 0.257 nan 8.240 nan 0.000 0.466 85 F N 0.592 120.471 119.950 -0.117 0.000 2.660 85 F HA 0.522 5.038 4.527 -0.017 0.000 0.302 85 F C 1.926 177.693 175.800 -0.056 0.000 1.103 85 F CA -0.817 57.120 58.000 -0.104 0.000 1.340 85 F CB -0.488 38.422 39.000 -0.150 0.000 1.048 85 F HN 0.071 nan 8.300 nan 0.000 0.551 86 A N 0.424 123.290 122.820 0.077 0.000 1.877 86 A HA -0.157 4.152 4.320 -0.017 0.000 0.216 86 A C 2.431 180.055 177.584 0.067 0.000 1.186 86 A CA 1.450 53.545 52.037 0.098 0.000 0.620 86 A CB -0.222 18.820 19.000 0.068 0.000 0.822 86 A HN 0.061 nan 8.150 nan 0.000 0.443 87 K N -0.572 119.850 120.400 0.035 0.000 2.025 87 K HA -0.045 4.265 4.320 -0.017 0.000 0.207 87 K C 1.783 178.423 176.600 0.067 0.000 1.049 87 K CA 0.885 57.190 56.287 0.030 0.000 0.933 87 K CB -0.980 31.528 32.500 0.013 0.000 0.714 87 K HN 0.374 nan 8.250 nan 0.000 0.438 88 L N 1.921 123.211 121.223 0.112 0.000 2.127 88 L HA -0.138 4.191 4.340 -0.017 0.000 0.211 88 L C 2.017 179.010 176.870 0.204 0.000 1.089 88 L CA 1.546 56.504 54.840 0.196 0.000 0.757 88 L CB -0.633 41.553 42.059 0.212 0.000 0.899 88 L HN 0.129 nan 8.230 nan 0.000 0.434 89 S N -1.634 114.135 115.700 0.114 0.000 2.461 89 S HA -0.093 4.367 4.470 -0.017 0.000 0.228 89 S C 1.696 176.330 174.600 0.056 0.000 1.005 89 S CA 0.627 58.898 58.200 0.118 0.000 0.942 89 S CB -0.266 63.015 63.200 0.134 0.000 0.776 89 S HN 0.514 nan 8.310 nan 0.000 0.514 90 E N 1.188 121.386 120.200 -0.003 0.000 2.106 90 E HA -0.049 4.291 4.350 -0.017 0.000 0.192 90 E C 1.965 178.492 176.600 -0.121 0.000 0.984 90 E CA 0.759 57.091 56.400 -0.114 0.000 0.806 90 E CB -0.275 29.373 29.700 -0.087 0.000 0.750 90 E HN 0.349 nan 8.360 nan 0.000 0.458 91 L N 0.594 121.804 121.223 -0.022 0.000 1.976 91 L HA -0.210 4.120 4.340 -0.017 0.000 0.209 91 L C 2.018 178.791 176.870 -0.161 0.000 1.071 91 L CA 2.033 56.829 54.840 -0.074 0.000 0.746 91 L CB -0.353 41.694 42.059 -0.021 0.000 0.890 91 L HN 0.073 nan 8.230 nan 0.000 0.432 92 H N -1.556 117.524 119.070 0.017 0.000 2.270 92 H HA -0.202 4.344 4.556 -0.018 0.000 0.299 92 H C 2.395 177.748 175.328 0.040 0.000 1.077 92 H CA 2.107 58.232 56.048 0.129 0.000 1.294 92 H CB -1.015 28.940 29.762 0.322 0.000 1.371 92 H HN 0.600 nan 8.280 nan 0.000 0.491 93 C N 1.022 120.264 119.300 -0.097 0.000 2.504 93 C HA -0.179 4.271 4.460 -0.017 0.000 0.285 93 C C 2.353 176.948 174.990 -0.659 0.000 1.225 93 C CA 1.747 60.336 59.018 -0.715 0.000 1.755 93 C CB -0.730 26.214 27.740 -1.325 0.000 2.065 93 C HN 0.592 nan 8.230 nan 0.000 0.452 94 D N -0.588 119.391 120.400 -0.701 0.000 2.097 94 D HA -0.150 4.480 4.640 -0.017 0.000 0.195 94 D C 2.133 178.098 176.300 -0.559 0.000 0.989 94 D CA 1.686 55.240 54.000 -0.744 0.000 0.827 94 D CB -0.676 39.744 40.800 -0.633 0.000 0.966 94 D HN 0.773 nan 8.370 nan 0.000 0.456 95 Q N -0.325 119.245 119.800 -0.383 0.000 2.200 95 Q HA 0.082 4.412 4.340 -0.017 0.000 0.197 95 Q C 2.124 178.046 176.000 -0.130 0.000 0.953 95 Q CA 0.237 55.926 55.803 -0.189 0.000 0.851 95 Q CB 0.289 28.957 28.738 -0.118 0.000 0.938 95 Q HN 0.198 nan 8.270 nan 0.000 0.488 96 L N -0.779 120.352 121.223 -0.154 0.000 2.416 96 L HA 0.125 4.455 4.340 -0.017 0.000 0.216 96 L C -0.222 176.811 176.870 0.272 0.000 1.098 96 L CA 0.204 55.078 54.840 0.057 0.000 0.840 96 L CB -0.174 41.838 42.059 -0.078 0.000 0.981 96 L HN 0.359 nan 8.230 nan 0.000 0.462 97 H N -1.609 117.535 119.070 0.123 0.000 2.756 97 H HA -0.109 4.440 4.556 -0.012 0.000 0.315 97 H C -0.344 175.156 175.328 0.287 0.000 1.210 97 H CA -0.021 56.141 56.048 0.190 0.000 1.150 97 H CB -2.405 27.456 29.762 0.164 0.000 1.463 97 H HN 0.016 nan 8.280 nan 0.000 0.427 98 V N 1.036 121.112 119.914 0.270 0.000 2.488 98 V HA 0.036 4.146 4.120 -0.017 0.000 0.277 98 V C 1.050 177.138 176.094 -0.011 0.000 1.046 98 V CA -0.384 61.932 62.300 0.026 0.000 0.986 98 V CB 1.456 33.217 31.823 -0.102 0.000 0.989 98 V HN 0.509 nan 8.190 nan 0.000 0.475 99 D N 6.689 127.050 120.400 -0.065 0.000 2.390 99 D HA 0.105 4.734 4.640 -0.017 0.000 0.249 99 D C -1.601 174.344 176.300 -0.591 0.000 1.144 99 D CA -1.438 52.462 54.000 -0.166 0.000 0.880 99 D CB 2.083 42.843 40.800 -0.066 0.000 1.182 99 D HN 0.249 nan 8.370 nan 0.000 0.451 100 P HA -0.210 nan 4.420 nan 0.000 0.218 100 P C 0.906 177.823 177.300 -0.639 0.000 1.147 100 P CA 1.143 63.607 63.100 -1.060 0.000 0.827 100 P CB 0.251 31.561 31.700 -0.650 0.000 0.778 101 E N -0.388 119.590 120.200 -0.371 0.000 2.204 101 E HA -0.164 4.176 4.350 -0.017 0.000 0.195 101 E C 1.639 178.139 176.600 -0.167 0.000 0.990 101 E CA 1.194 57.477 56.400 -0.196 0.000 0.821 101 E CB -0.832 28.796 29.700 -0.119 0.000 0.750 101 E HN 0.212 nan 8.360 nan 0.000 0.477 102 N N -0.377 118.180 118.700 -0.239 0.000 2.459 102 N HA -0.090 4.639 4.740 -0.017 0.000 0.181 102 N C 1.060 176.546 175.510 -0.041 0.000 1.046 102 N CA 0.581 53.555 53.050 -0.127 0.000 0.904 102 N CB -0.128 38.293 38.487 -0.109 0.000 0.964 102 N HN 0.214 nan 8.380 nan 0.000 0.444 103 F N 1.821 121.734 119.950 -0.061 0.000 2.146 103 F HA -0.017 4.501 4.527 -0.014 0.000 0.298 103 F C 2.509 178.278 175.800 -0.051 0.000 1.096 103 F CA 0.614 58.571 58.000 -0.072 0.000 1.275 103 F CB -0.803 38.124 39.000 -0.122 0.000 1.008 103 F HN 0.007 nan 8.300 nan 0.000 0.480 104 R N 1.380 121.949 120.500 0.115 0.000 2.081 104 R HA -0.142 4.188 4.340 -0.017 0.000 0.235 104 R C 2.127 178.439 176.300 0.020 0.000 1.131 104 R CA 1.424 57.554 56.100 0.050 0.000 0.960 104 R CB -0.964 29.340 30.300 0.008 0.000 0.856 104 R HN 0.328 nan 8.270 nan 0.000 0.436 105 L N 0.578 121.778 121.223 -0.039 0.000 2.056 105 L HA -0.173 4.157 4.340 -0.017 0.000 0.207 105 L C 2.530 179.387 176.870 -0.023 0.000 1.078 105 L CA 0.665 55.432 54.840 -0.123 0.000 0.749 105 L CB -0.508 41.330 42.059 -0.369 0.000 0.901 105 L HN 0.176 nan 8.230 nan 0.000 0.433 106 L N 0.352 121.592 121.223 0.028 0.000 2.093 106 L HA -0.046 4.283 4.340 -0.017 0.000 0.208 106 L C 2.315 179.224 176.870 0.065 0.000 1.085 106 L CA 1.950 56.828 54.840 0.064 0.000 0.755 106 L CB -1.057 41.062 42.059 0.100 0.000 0.904 106 L HN 0.116 nan 8.230 nan 0.000 0.435 107 G N -0.539 108.315 108.800 0.090 0.000 2.446 107 G HA2 -0.305 3.645 3.960 -0.017 0.000 0.217 107 G HA3 -0.305 3.645 3.960 -0.017 0.000 0.217 107 G C 1.479 176.449 174.900 0.117 0.000 1.168 107 G CA 0.849 46.017 45.100 0.113 0.000 0.771 107 G HN 0.492 nan 8.290 nan 0.000 0.551 108 N N 0.244 119.006 118.700 0.103 0.000 2.270 108 N HA -0.070 4.660 4.740 -0.017 0.000 0.181 108 N C 2.315 177.888 175.510 0.106 0.000 1.016 108 N CA 0.926 54.048 53.050 0.121 0.000 0.870 108 N CB -0.037 38.514 38.487 0.106 0.000 0.979 108 N HN 0.180 nan 8.380 nan 0.000 0.431 109 V N 2.070 122.038 119.914 0.091 0.000 2.343 109 V HA -0.172 3.938 4.120 -0.017 0.000 0.247 109 V C 2.296 178.390 176.094 0.001 0.000 1.051 109 V CA 1.158 63.496 62.300 0.064 0.000 1.036 109 V CB -0.331 31.542 31.823 0.083 0.000 0.654 109 V HN 0.202 nan 8.190 nan 0.000 0.451 110 I N -0.381 120.182 120.570 -0.012 0.000 2.264 110 I HA -0.221 3.938 4.170 -0.017 0.000 0.248 110 I C 2.298 178.385 176.117 -0.051 0.000 1.111 110 I CA 1.223 62.481 61.300 -0.069 0.000 1.382 110 I CB -0.374 37.552 38.000 -0.124 0.000 1.060 110 I HN 0.151 nan 8.210 nan 0.000 0.418 111 V N 0.098 120.062 119.914 0.084 0.000 2.515 111 V HA -0.191 3.919 4.120 -0.017 0.000 0.250 111 V C 2.335 178.351 176.094 -0.131 0.000 1.058 111 V CA 1.269 63.617 62.300 0.079 0.000 1.064 111 V CB -0.171 31.844 31.823 0.321 0.000 0.675 111 V HN 0.246 nan 8.190 nan 0.000 0.461 112 V N -0.520 119.356 119.914 -0.064 0.000 2.453 112 V HA -0.157 3.952 4.120 -0.017 0.000 0.247 112 V C 2.373 178.359 176.094 -0.181 0.000 1.048 112 V CA 1.533 63.777 62.300 -0.092 0.000 1.049 112 V CB -0.106 31.704 31.823 -0.022 0.000 0.672 112 V HN 0.408 nan 8.190 nan 0.000 0.457 113 V N -0.143 119.658 119.914 -0.188 0.000 2.427 113 V HA -0.206 3.904 4.120 -0.017 0.000 0.248 113 V C 2.286 178.192 176.094 -0.313 0.000 1.051 113 V CA 1.655 63.831 62.300 -0.207 0.000 1.048 113 V CB -0.456 31.261 31.823 -0.177 0.000 0.666 113 V HN 0.437 nan 8.190 nan 0.000 0.456 114 L N 0.172 121.112 121.223 -0.470 0.000 2.046 114 L HA -0.163 4.166 4.340 -0.017 0.000 0.208 114 L C 2.714 179.108 176.870 -0.792 0.000 1.077 114 L CA 1.697 56.118 54.840 -0.698 0.000 0.747 114 L CB -0.802 40.634 42.059 -1.039 0.000 0.896 114 L HN 0.370 nan 8.230 nan 0.000 0.432 115 A N -0.320 122.007 122.820 -0.823 0.000 1.969 115 A HA -0.197 4.113 4.320 -0.017 0.000 0.218 115 A C 2.441 179.906 177.584 -0.199 0.000 1.169 115 A CA 1.312 53.089 52.037 -0.432 0.000 0.635 115 A CB -0.480 18.432 19.000 -0.147 0.000 0.810 115 A HN 0.301 nan 8.150 nan 0.000 0.445 116 R N -0.577 119.804 120.500 -0.198 0.000 2.090 116 R HA -0.027 4.303 4.340 -0.017 0.000 0.228 116 R C 2.284 178.513 176.300 -0.120 0.000 1.110 116 R CA 1.268 57.294 56.100 -0.122 0.000 0.973 116 R CB -0.130 30.101 30.300 -0.115 0.000 0.869 116 R HN 0.489 nan 8.270 nan 0.000 0.440 117 R N -0.358 120.042 120.500 -0.167 0.000 2.127 117 R HA 0.064 4.394 4.340 -0.017 0.000 0.217 117 R C 1.923 178.153 176.300 -0.116 0.000 1.074 117 R CA 0.745 56.759 56.100 -0.143 0.000 0.991 117 R CB 0.172 30.364 30.300 -0.179 0.000 0.895 117 R HN 0.243 nan 8.270 nan 0.000 0.450 118 L N -0.724 120.425 121.223 -0.124 0.000 2.590 118 L HA 0.260 4.590 4.340 -0.017 0.000 0.227 118 L C 1.324 178.204 176.870 0.017 0.000 1.099 118 L CA 0.216 55.026 54.840 -0.051 0.000 0.872 118 L CB -0.072 41.963 42.059 -0.040 0.000 1.088 118 L HN 0.324 nan 8.230 nan 0.000 0.479 119 G N 0.929 109.746 108.800 0.028 0.000 2.591 119 G HA2 -0.504 3.446 3.960 -0.017 0.000 0.298 119 G HA3 -0.504 3.446 3.960 -0.017 0.000 0.298 119 G C 0.717 175.701 174.900 0.139 0.000 1.195 119 G CA 0.971 46.117 45.100 0.077 0.000 0.989 119 G HN 0.400 nan 8.290 nan 0.000 0.551 120 H N 1.311 120.407 119.070 0.043 0.000 2.426 120 H HA -0.031 4.514 4.556 -0.017 0.000 0.298 120 H C 2.159 177.518 175.328 0.052 0.000 1.107 120 H CA 2.471 58.544 56.048 0.042 0.000 1.298 120 H CB -0.326 29.449 29.762 0.022 0.000 1.377 120 H HN 0.439 nan 8.280 nan 0.000 0.519 121 D N -0.836 119.541 120.400 -0.039 0.000 2.350 121 D HA -0.108 4.522 4.640 -0.017 0.000 0.216 121 D C -0.032 176.260 176.300 -0.015 0.000 0.968 121 D CA 0.504 54.452 54.000 -0.086 0.000 0.894 121 D CB -0.320 40.478 40.800 -0.003 0.000 0.909 121 D HN 0.331 nan 8.370 nan 0.000 0.520 122 F N 1.956 121.834 119.950 -0.120 0.000 2.461 122 F HA 0.186 4.702 4.527 -0.017 0.000 0.321 122 F C 0.086 175.844 175.800 -0.071 0.000 1.203 122 F CA -1.258 56.687 58.000 -0.092 0.000 1.238 122 F CB -0.534 38.414 39.000 -0.087 0.000 1.528 122 F HN -0.213 nan 8.300 nan 0.000 0.554 123 N N 1.880 120.417 118.700 -0.273 0.000 2.424 123 N HA 0.285 5.015 4.740 -0.017 0.000 0.257 123 N C -2.136 173.222 175.510 -0.253 0.000 1.250 123 N CA -1.562 51.360 53.050 -0.213 0.000 0.946 123 N CB 0.079 38.438 38.487 -0.214 0.000 1.175 123 N HN 0.025 nan 8.380 nan 0.000 0.477 124 P HA -0.200 nan 4.420 nan 0.000 0.217 124 P C 0.265 177.494 177.300 -0.119 0.000 1.151 124 P CA 1.417 64.457 63.100 -0.101 0.000 0.849 124 P CB 0.092 31.769 31.700 -0.038 0.000 0.787 125 D N -0.896 119.433 120.400 -0.118 0.000 2.097 125 D HA -0.088 4.541 4.640 -0.017 0.000 0.197 125 D C 2.014 178.239 176.300 -0.125 0.000 0.984 125 D CA 1.191 55.134 54.000 -0.095 0.000 0.826 125 D CB -0.422 40.334 40.800 -0.073 0.000 0.973 125 D HN 0.009 nan 8.370 nan 0.000 0.460 126 V N 1.410 121.197 119.914 -0.212 0.000 2.287 126 V HA -0.273 3.837 4.120 -0.017 0.000 0.248 126 V C 2.676 178.582 176.094 -0.313 0.000 1.053 126 V CA 1.697 63.848 62.300 -0.249 0.000 1.027 126 V CB -0.684 30.925 31.823 -0.356 0.000 0.646 126 V HN 0.202 nan 8.190 nan 0.000 0.447 127 Q N 0.132 119.579 119.800 -0.588 0.000 2.045 127 Q HA -0.279 4.051 4.340 -0.017 0.000 0.206 127 Q C 2.265 178.269 176.000 0.007 0.000 0.991 127 Q CA 2.413 58.000 55.803 -0.360 0.000 0.851 127 Q CB -0.348 28.251 28.738 -0.232 0.000 0.911 127 Q HN 0.628 nan 8.270 nan 0.000 0.418 128 A N 0.556 123.360 122.820 -0.027 0.000 1.933 128 A HA -0.131 4.178 4.320 -0.017 0.000 0.218 128 A C 2.256 179.863 177.584 0.038 0.000 1.175 128 A CA 1.742 53.791 52.037 0.020 0.000 0.628 128 A CB -0.941 18.058 19.000 -0.002 0.000 0.814 128 A HN 0.591 nan 8.150 nan 0.000 0.444 129 A N -1.386 121.459 122.820 0.041 0.000 1.877 129 A HA -0.058 4.251 4.320 -0.017 0.000 0.216 129 A C 2.068 179.710 177.584 0.097 0.000 1.186 129 A CA 1.550 53.621 52.037 0.056 0.000 0.620 129 A CB -0.683 18.358 19.000 0.068 0.000 0.822 129 A HN 0.661 nan 8.150 nan 0.000 0.443 130 F N 0.056 120.033 119.950 0.044 0.000 2.325 130 F HA -0.093 4.424 4.527 -0.017 0.000 0.299 130 F C 2.379 178.270 175.800 0.151 0.000 1.090 130 F CA 1.345 59.429 58.000 0.140 0.000 1.392 130 F CB 0.087 39.227 39.000 0.233 0.000 1.053 130 F HN 0.164 nan 8.300 nan 0.000 0.521 131 Q N 0.650 120.489 119.800 0.065 0.000 2.224 131 Q HA -0.170 4.160 4.340 -0.017 0.000 0.203 131 Q C 2.054 178.017 176.000 -0.062 0.000 0.970 131 Q CA 1.262 57.075 55.803 0.017 0.000 0.865 131 Q CB -0.275 28.504 28.738 0.068 0.000 0.922 131 Q HN 0.451 nan 8.270 nan 0.000 0.445 132 K N -0.304 120.055 120.400 -0.069 0.000 2.097 132 K HA -0.059 4.250 4.320 -0.017 0.000 0.205 132 K C 2.087 178.605 176.600 -0.136 0.000 1.050 132 K CA 0.948 57.190 56.287 -0.075 0.000 0.938 132 K CB 0.111 32.583 32.500 -0.047 0.000 0.718 132 K HN -0.026 nan 8.250 nan 0.000 0.442 133 V N 0.399 120.178 119.914 -0.225 0.000 2.427 133 V HA -0.180 3.930 4.120 -0.017 0.000 0.248 133 V C 2.092 177.994 176.094 -0.321 0.000 1.051 133 V CA 1.304 63.419 62.300 -0.308 0.000 1.048 133 V CB -0.121 31.452 31.823 -0.416 0.000 0.666 133 V HN 0.094 nan 8.190 nan 0.000 0.456 134 V N 0.040 119.782 119.914 -0.286 0.000 2.407 134 V HA -0.142 3.968 4.120 -0.017 0.000 0.245 134 V C 2.685 178.726 176.094 -0.089 0.000 1.041 134 V CA 1.727 63.969 62.300 -0.097 0.000 1.040 134 V CB -0.599 31.192 31.823 -0.053 0.000 0.671 134 V HN 0.532 nan 8.190 nan 0.000 0.455 135 A N 0.293 123.063 122.820 -0.083 0.000 1.908 135 A HA -0.159 4.151 4.320 -0.017 0.000 0.218 135 A C 2.364 179.891 177.584 -0.096 0.000 1.181 135 A CA 2.123 54.122 52.037 -0.063 0.000 0.627 135 A CB -1.206 17.768 19.000 -0.044 0.000 0.818 135 A HN 0.548 nan 8.150 nan 0.000 0.445 136 G N -0.850 107.871 108.800 -0.131 0.000 2.402 136 G HA2 -0.061 3.888 3.960 -0.017 0.000 0.216 136 G HA3 -0.061 3.888 3.960 -0.017 0.000 0.216 136 G C 1.484 176.258 174.900 -0.210 0.000 1.162 136 G CA 1.165 46.182 45.100 -0.139 0.000 0.777 136 G HN 0.330 nan 8.290 nan 0.000 0.539 137 V N 1.470 121.186 119.914 -0.329 0.000 2.358 137 V HA -0.082 4.028 4.120 -0.017 0.000 0.246 137 V C 3.288 179.096 176.094 -0.477 0.000 1.047 137 V CA 1.851 63.805 62.300 -0.576 0.000 1.035 137 V CB -0.741 30.619 31.823 -0.772 0.000 0.658 137 V HN 0.472 nan 8.190 nan 0.000 0.452 138 A N 0.705 123.380 122.820 -0.242 0.000 1.851 138 A HA -0.278 4.032 4.320 -0.017 0.000 0.216 138 A C 2.030 179.568 177.584 -0.076 0.000 1.195 138 A CA 2.423 54.403 52.037 -0.096 0.000 0.622 138 A CB -0.901 18.110 19.000 0.018 0.000 0.831 138 A HN 0.574 nan 8.150 nan 0.000 0.444 139 N N 0.236 118.897 118.700 -0.064 0.000 2.192 139 N HA -0.102 4.628 4.740 -0.017 0.000 0.188 139 N C 1.690 177.183 175.510 -0.028 0.000 1.013 139 N CA 1.616 54.650 53.050 -0.026 0.000 0.863 139 N CB -0.385 38.087 38.487 -0.024 0.000 0.990 139 N HN 0.514 nan 8.380 nan 0.000 0.430 140 A N 0.132 122.883 122.820 -0.115 0.000 1.929 140 A HA 0.032 4.342 4.320 -0.017 0.000 0.216 140 A C 2.030 179.558 177.584 -0.093 0.000 1.176 140 A CA 0.769 52.766 52.037 -0.066 0.000 0.628 140 A CB -0.528 18.439 19.000 -0.053 0.000 0.816 140 A HN 0.236 nan 8.150 nan 0.000 0.444 141 L N -0.974 120.027 121.223 -0.370 0.000 2.465 141 L HA -0.018 4.312 4.340 -0.017 0.000 0.224 141 L C 2.331 179.098 176.870 -0.172 0.000 1.145 141 L CA 0.651 55.167 54.840 -0.539 0.000 0.834 141 L CB -0.063 41.168 42.059 -1.380 0.000 0.944 141 L HN 0.424 nan 8.230 nan 0.000 0.451 142 A N -2.199 120.668 122.820 0.079 0.000 2.390 142 A HA -0.040 4.269 4.320 -0.017 0.000 0.232 142 A C 1.973 179.755 177.584 0.330 0.000 1.233 142 A CA -0.180 52.009 52.037 0.255 0.000 0.907 142 A CB -0.611 18.431 19.000 0.069 0.000 0.967 142 A HN 0.429 nan 8.150 nan 0.000 0.512 143 H N 0.087 119.259 119.070 0.169 0.000 2.387 143 H HA -0.013 4.533 4.556 -0.016 0.000 0.299 143 H C 0.709 176.142 175.328 0.174 0.000 1.090 143 H CA 1.426 57.557 56.048 0.138 0.000 1.332 143 H CB 0.224 30.031 29.762 0.074 0.000 1.386 143 H HN 0.179 nan 8.280 nan 0.000 0.516 144 K N 0.874 121.300 120.400 0.044 0.000 2.504 144 K HA 0.016 4.326 4.320 -0.017 0.000 0.199 144 K C -0.883 175.661 176.600 -0.093 0.000 1.028 144 K CA -0.224 56.000 56.287 -0.105 0.000 1.164 144 K CB -0.872 31.577 32.500 -0.086 0.000 0.877 144 K HN 0.256 nan 8.250 nan 0.000 0.508 145 Y N 2.366 122.665 120.300 -0.002 0.000 2.680 145 Y HA -0.035 4.503 4.550 -0.020 0.000 0.356 145 Y C 1.152 177.111 175.900 0.098 0.000 1.122 145 Y CA -0.635 57.506 58.100 0.067 0.000 1.509 145 Y CB -0.612 37.901 38.460 0.088 0.000 1.245 145 Y HN 0.216 nan 8.280 nan 0.000 0.513 146 H N 0.000 118.986 119.070 -0.139 0.000 2.539 146 H HA 0.000 4.547 4.556 -0.016 0.000 0.296 146 H CA 0.000 55.996 56.048 -0.086 0.000 1.023 146 H CB 0.000 29.691 29.762 -0.118 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496