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 1c69_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNAAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.828 176.300 -0.787 0.000 1.140 1 M CA 0.000 54.776 55.300 -0.874 0.000 0.988 1 M CB 0.000 31.588 32.600 -1.686 0.000 1.302 2 N N 2.480 120.815 118.700 -0.608 0.000 2.902 2 N HA 0.520 5.259 4.740 -0.001 0.000 0.268 2 N C 0.043 175.395 175.510 -0.263 0.000 1.450 2 N CA -0.809 52.077 53.050 -0.272 0.000 0.819 2 N CB 0.375 38.829 38.487 -0.054 0.000 1.540 2 N HN 0.598 nan 8.380 nan 0.000 0.545 3 I N -0.309 120.189 120.570 -0.121 0.000 2.194 3 I HA -0.133 4.036 4.170 -0.001 0.000 0.246 3 I C 1.210 177.111 176.117 -0.361 0.000 1.093 3 I CA 1.560 62.714 61.300 -0.244 0.000 1.355 3 I CB -0.489 37.323 38.000 -0.313 0.000 1.046 3 I HN 0.597 nan 8.210 nan 0.000 0.413 4 F N 0.829 120.691 119.950 -0.147 0.000 2.075 4 F HA -0.185 4.342 4.527 -0.001 0.000 0.297 4 F C 2.544 178.379 175.800 0.059 0.000 1.113 4 F CA 1.927 59.884 58.000 -0.071 0.000 1.218 4 F CB -0.875 38.058 39.000 -0.112 0.000 0.984 4 F HN 0.100 nan 8.300 nan 0.000 0.472 5 E N -0.230 120.011 120.200 0.067 0.000 2.110 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 5 E C 2.210 178.738 176.600 -0.120 0.000 0.988 5 E CA 1.197 57.574 56.400 -0.038 0.000 0.804 5 E CB -0.253 29.344 29.700 -0.172 0.000 0.745 5 E HN 0.415 nan 8.360 nan 0.000 0.458 6 M N 0.533 119.976 119.600 -0.260 0.000 2.099 6 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 6 M C 2.068 178.283 176.300 -0.142 0.000 1.067 6 M CA 1.478 56.553 55.300 -0.376 0.000 1.124 6 M CB 0.044 32.376 32.600 -0.448 0.000 1.353 6 M HN 0.127 nan 8.290 nan 0.000 0.410 7 L N -0.312 120.855 121.223 -0.094 0.000 2.141 7 L HA -0.179 4.161 4.340 -0.001 0.000 0.209 7 L C 2.585 179.410 176.870 -0.076 0.000 1.094 7 L CA 0.916 55.708 54.840 -0.081 0.000 0.763 7 L CB -0.590 41.355 42.059 -0.190 0.000 0.908 7 L HN 0.322 nan 8.230 nan 0.000 0.437 8 R N 0.912 121.405 120.500 -0.012 0.000 2.120 8 R HA -0.146 4.193 4.340 -0.001 0.000 0.234 8 R C 1.966 178.238 176.300 -0.047 0.000 1.123 8 R CA 1.624 57.662 56.100 -0.103 0.000 0.975 8 R CB -0.516 29.785 30.300 0.000 0.000 0.866 8 R HN 0.290 nan 8.270 nan 0.000 0.446 9 I N 0.289 120.869 120.570 0.016 0.000 2.286 9 I HA -0.210 3.959 4.170 -0.001 0.000 0.245 9 I C 1.379 177.544 176.117 0.080 0.000 1.104 9 I CA 1.463 62.804 61.300 0.068 0.000 1.397 9 I CB -0.253 37.851 38.000 0.172 0.000 1.072 9 I HN 0.180 nan 8.210 nan 0.000 0.417 10 D N 0.315 120.784 120.400 0.115 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 2.051 178.398 176.300 0.078 0.000 0.969 10 D CA 1.002 55.074 54.000 0.119 0.000 0.842 10 D CB 0.015 40.920 40.800 0.176 0.000 0.957 10 D HN 0.307 nan 8.370 nan 0.000 0.484 11 E N -0.100 120.122 120.200 0.037 0.000 2.307 11 E HA 0.221 4.570 4.350 -0.001 0.000 0.195 11 E C 1.366 177.970 176.600 0.006 0.000 0.975 11 E CA 0.506 56.943 56.400 0.060 0.000 0.878 11 E CB 0.731 30.463 29.700 0.053 0.000 0.845 11 E HN 0.188 nan 8.360 nan 0.000 0.488 12 G N 1.419 110.188 108.800 -0.051 0.000 2.681 12 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.220 12 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.220 12 G C -1.089 173.749 174.900 -0.103 0.000 1.353 12 G CA -0.156 44.895 45.100 -0.082 0.000 0.872 12 G HN 0.166 nan 8.290 nan 0.000 0.557 13 L N -0.110 121.051 121.223 -0.103 0.000 2.476 13 L HA 0.861 5.201 4.340 -0.001 0.000 0.269 13 L C -0.261 176.561 176.870 -0.080 0.000 0.965 13 L CA -0.754 54.042 54.840 -0.074 0.000 0.845 13 L CB 1.747 43.768 42.059 -0.063 0.000 1.259 13 L HN 0.824 nan 8.230 nan 0.000 0.403 14 R N 5.223 125.702 120.500 -0.035 0.000 2.532 14 R HA 0.498 4.837 4.340 -0.001 0.000 0.297 14 R C 0.112 176.478 176.300 0.110 0.000 0.984 14 R CA -0.651 55.434 56.100 -0.024 0.000 0.884 14 R CB 1.894 32.062 30.300 -0.220 0.000 1.182 14 R HN 0.722 nan 8.270 nan 0.000 0.442 15 L N 1.759 123.025 121.223 0.072 0.000 2.591 15 L HA 0.173 4.512 4.340 -0.001 0.000 0.228 15 L C 0.233 177.159 176.870 0.093 0.000 1.133 15 L CA 0.829 55.714 54.840 0.076 0.000 0.880 15 L CB -0.106 41.978 42.059 0.041 0.000 1.033 15 L HN 0.298 nan 8.230 nan 0.000 0.450 16 K N 0.567 121.044 120.400 0.128 0.000 2.318 16 K HA 0.477 4.796 4.320 -0.001 0.000 0.249 16 K C -0.377 176.349 176.600 0.211 0.000 0.942 16 K CA -1.015 55.349 56.287 0.129 0.000 0.808 16 K CB 2.748 35.307 32.500 0.099 0.000 1.189 16 K HN -0.120 nan 8.250 nan 0.000 0.428 17 I N 3.099 123.751 120.570 0.137 0.000 2.826 17 I HA -0.157 4.012 4.170 -0.001 0.000 0.295 17 I C -0.152 176.109 176.117 0.239 0.000 1.213 17 I CA 0.630 62.005 61.300 0.125 0.000 1.436 17 I CB -0.401 37.613 38.000 0.024 0.000 1.348 17 I HN 0.562 nan 8.210 nan 0.000 0.570 18 Y N 4.259 124.660 120.300 0.168 0.000 2.677 18 Y HA 0.661 5.210 4.550 -0.002 0.000 0.334 18 Y C -1.177 174.827 175.900 0.172 0.000 1.154 18 Y CA -1.624 56.567 58.100 0.151 0.000 1.070 18 Y CB 0.903 39.416 38.460 0.088 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.475 19 K N 1.985 122.512 120.400 0.211 0.000 2.159 19 K HA 0.241 4.560 4.320 -0.001 0.000 0.266 19 K C -0.904 175.766 176.600 0.117 0.000 0.975 19 K CA -0.878 55.412 56.287 0.004 0.000 0.865 19 K CB 1.218 33.653 32.500 -0.109 0.000 1.087 19 K HN 0.818 nan 8.250 nan 0.000 0.446 20 D N 0.527 120.925 120.400 -0.003 0.000 2.398 20 D HA -0.069 4.570 4.640 -0.001 0.000 0.264 20 D C 1.121 177.435 176.300 0.025 0.000 1.263 20 D CA -0.195 53.864 54.000 0.099 0.000 1.037 20 D CB -0.006 40.840 40.800 0.078 0.000 1.101 20 D HN 0.575 nan 8.370 nan 0.000 0.551 21 T N -2.870 111.709 114.554 0.041 0.000 2.881 21 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 21 T C 1.058 175.707 174.700 -0.086 0.000 1.068 21 T CA 0.974 63.072 62.100 -0.004 0.000 1.131 21 T CB -0.247 68.637 68.868 0.028 0.000 0.871 21 T HN 0.409 nan 8.240 nan 0.000 0.479 22 E N 0.946 121.040 120.200 -0.176 0.000 2.479 22 E HA 0.259 4.609 4.350 -0.001 0.000 0.193 22 E C 1.592 177.837 176.600 -0.592 0.000 1.049 22 E CA 0.543 56.717 56.400 -0.376 0.000 0.870 22 E CB 0.109 29.490 29.700 -0.532 0.000 0.944 22 E HN 0.750 nan 8.360 nan 0.000 0.492 23 G N 1.104 109.648 108.800 -0.427 0.000 2.141 23 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.231 23 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.231 23 G C -0.331 174.295 174.900 -0.456 0.000 0.984 23 G CA -0.145 44.721 45.100 -0.390 0.000 0.660 23 G HN 0.137 nan 8.290 nan 0.000 0.525 24 Y N -0.309 119.877 120.300 -0.190 0.000 2.334 24 Y HA 0.645 5.195 4.550 -0.001 0.000 0.328 24 Y C 0.695 176.448 175.900 -0.246 0.000 1.130 24 Y CA -2.057 55.902 58.100 -0.236 0.000 1.163 24 Y CB 0.510 38.897 38.460 -0.123 0.000 1.207 24 Y HN 0.149 nan 8.280 nan 0.000 0.471 25 Y N 1.499 121.855 120.300 0.092 0.000 2.632 25 Y HA 0.233 4.782 4.550 -0.002 0.000 0.329 25 Y C 0.675 176.492 175.900 -0.139 0.000 1.174 25 Y CA 0.196 58.269 58.100 -0.045 0.000 1.469 25 Y CB 0.005 38.457 38.460 -0.015 0.000 1.242 25 Y HN 0.529 nan 8.280 nan 0.000 0.540 26 T N 4.420 118.866 114.554 -0.179 0.000 2.841 26 T HA 0.736 5.086 4.350 -0.001 0.000 0.296 26 T C -1.221 173.203 174.700 -0.460 0.000 1.166 26 T CA -0.739 61.137 62.100 -0.373 0.000 1.007 26 T CB 2.116 70.596 68.868 -0.648 0.000 1.253 26 T HN 0.502 nan 8.240 nan 0.000 0.511 27 I N -0.501 119.980 120.570 -0.147 0.000 2.984 27 I HA 0.556 4.725 4.170 -0.001 0.000 0.303 27 I C 0.387 176.675 176.117 0.286 0.000 1.381 27 I CA 0.327 61.703 61.300 0.125 0.000 0.988 27 I CB 1.656 39.729 38.000 0.121 0.000 1.307 27 I HN 0.945 nan 8.210 nan 0.000 0.460 28 G N 4.719 113.704 108.800 0.309 0.000 2.509 28 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.259 28 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.259 28 G C -0.190 174.823 174.900 0.189 0.000 1.169 28 G CA 0.175 45.397 45.100 0.203 0.000 0.953 28 G HN 0.728 nan 8.290 nan 0.000 0.563 29 I N 2.768 123.398 120.570 0.100 0.000 2.373 29 I HA 0.467 4.636 4.170 -0.001 0.000 0.287 29 I C 1.436 177.658 176.117 0.176 0.000 1.124 29 I CA 0.835 62.096 61.300 -0.065 0.000 1.273 29 I CB 0.087 37.712 38.000 -0.626 0.000 1.578 29 I HN 1.862 nan 8.210 nan 0.000 0.572 30 G N 2.468 111.456 108.800 0.314 0.000 2.176 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.252 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.252 30 G C 0.147 175.202 174.900 0.260 0.000 1.024 30 G CA -0.035 45.291 45.100 0.375 0.000 0.755 30 G HN 0.733 nan 8.290 nan 0.000 0.507 31 H N -0.247 118.913 119.070 0.150 0.000 2.911 31 H HA 0.523 5.078 4.556 -0.001 0.000 0.273 31 H C 0.739 176.059 175.328 -0.014 0.000 1.157 31 H CA -0.815 55.267 56.048 0.058 0.000 1.402 31 H CB 0.331 30.150 29.762 0.095 0.000 1.463 31 H HN 0.397 nan 8.280 nan 0.000 0.475 32 L N 5.476 126.443 121.223 -0.427 0.000 2.513 32 L HA 0.041 4.381 4.340 -0.001 0.000 0.272 32 L C -0.199 176.494 176.870 -0.294 0.000 1.187 32 L CA 0.548 55.216 54.840 -0.287 0.000 0.895 32 L CB 0.264 42.175 42.059 -0.246 0.000 1.147 32 L HN 0.863 nan 8.230 nan 0.000 0.483 33 L N 3.178 124.346 121.223 -0.091 0.000 2.286 33 L HA 0.275 4.614 4.340 -0.001 0.000 0.203 33 L C 0.772 177.627 176.870 -0.025 0.000 1.068 33 L CA 0.706 55.543 54.840 -0.005 0.000 0.811 33 L CB 0.007 42.106 42.059 0.066 0.000 0.989 33 L HN 0.819 nan 8.230 nan 0.000 0.467 34 T N -1.879 112.664 114.554 -0.017 0.000 2.907 34 T HA 0.174 4.523 4.350 -0.001 0.000 0.344 34 T C -0.360 174.288 174.700 -0.087 0.000 1.675 34 T CA -0.635 61.440 62.100 -0.042 0.000 1.076 34 T CB 1.431 70.321 68.868 0.036 0.000 1.483 34 T HN -0.023 nan 8.240 nan 0.000 0.487 35 K N 1.069 121.330 120.400 -0.231 0.000 2.361 35 K HA 0.169 4.488 4.320 -0.001 0.000 0.196 35 K C 1.055 177.626 176.600 -0.048 0.000 1.039 35 K CA 0.118 56.145 56.287 -0.433 0.000 1.001 35 K CB 0.193 32.279 32.500 -0.689 0.000 0.795 35 K HN 0.532 nan 8.250 nan 0.000 0.495 36 S N 2.054 117.765 115.700 0.019 0.000 2.560 36 S HA 0.061 4.531 4.470 -0.001 0.000 0.284 36 S C -1.649 173.068 174.600 0.196 0.000 1.327 36 S CA -1.249 57.007 58.200 0.092 0.000 1.055 36 S CB 0.672 63.913 63.200 0.069 0.000 0.868 36 S HN -0.018 nan 8.310 nan 0.000 0.506 37 P HA 0.080 nan 4.420 nan 0.000 0.245 37 P C 0.164 177.659 177.300 0.326 0.000 1.212 37 P CA 0.152 63.366 63.100 0.190 0.000 0.774 37 P CB -0.082 31.680 31.700 0.105 0.000 0.999 38 S N 0.564 116.416 115.700 0.252 0.000 2.465 38 S HA 0.180 4.649 4.470 -0.001 0.000 0.279 38 S C 1.046 175.679 174.600 0.056 0.000 1.201 38 S CA -0.706 57.590 58.200 0.161 0.000 1.053 38 S CB 0.140 63.382 63.200 0.070 0.000 0.953 38 S HN -0.117 nan 8.310 nan 0.000 0.488 39 L N 6.039 127.202 121.223 -0.099 0.000 2.201 39 L HA 0.054 4.393 4.340 -0.001 0.000 0.212 39 L C 1.775 178.473 176.870 -0.288 0.000 1.105 39 L CA 1.721 56.261 54.840 -0.499 0.000 0.775 39 L CB -0.631 41.233 42.059 -0.325 0.000 0.913 39 L HN 0.678 nan 8.230 nan 0.000 0.440 40 N N 0.100 118.722 118.700 -0.130 0.000 2.216 40 N HA -0.065 4.674 4.740 -0.001 0.000 0.183 40 N C 1.840 177.305 175.510 -0.076 0.000 1.017 40 N CA 1.294 54.292 53.050 -0.087 0.000 0.861 40 N CB -0.224 38.239 38.487 -0.042 0.000 0.986 40 N HN 0.497 nan 8.380 nan 0.000 0.428 41 A N 1.450 124.236 122.820 -0.056 0.000 1.902 41 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 41 A C 2.416 179.970 177.584 -0.051 0.000 1.181 41 A CA 1.881 53.899 52.037 -0.030 0.000 0.623 41 A CB -0.769 18.235 19.000 0.008 0.000 0.818 41 A HN 0.307 nan 8.150 nan 0.000 0.443 42 A N -0.211 122.541 122.820 -0.112 0.000 1.908 42 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 42 A C 2.110 179.629 177.584 -0.108 0.000 1.181 42 A CA 1.938 53.895 52.037 -0.133 0.000 0.627 42 A CB -0.449 18.314 19.000 -0.395 0.000 0.818 42 A HN 0.560 nan 8.150 nan 0.000 0.445 43 K N -0.530 119.792 120.400 -0.131 0.000 2.097 43 K HA -0.100 4.219 4.320 -0.001 0.000 0.206 43 K C 2.467 179.040 176.600 -0.045 0.000 1.049 43 K CA 1.293 57.530 56.287 -0.082 0.000 0.933 43 K CB -0.199 32.252 32.500 -0.083 0.000 0.717 43 K HN 0.464 nan 8.250 nan 0.000 0.442 44 S N 0.988 116.664 115.700 -0.041 0.000 2.348 44 S HA -0.158 4.311 4.470 -0.001 0.000 0.221 44 S C 1.841 176.435 174.600 -0.011 0.000 1.033 44 S CA 1.214 59.401 58.200 -0.022 0.000 1.010 44 S CB -0.086 63.102 63.200 -0.019 0.000 0.891 44 S HN 0.192 nan 8.310 nan 0.000 0.442 45 E N 0.855 121.051 120.200 -0.007 0.000 2.110 45 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 45 E C 2.099 178.712 176.600 0.022 0.000 0.988 45 E CA 0.859 57.266 56.400 0.012 0.000 0.804 45 E CB -0.629 29.084 29.700 0.021 0.000 0.745 45 E HN 0.487 nan 8.360 nan 0.000 0.458 46 L N 1.902 123.131 121.223 0.011 0.000 2.046 46 L HA -0.176 4.163 4.340 -0.001 0.000 0.208 46 L C 1.482 178.352 176.870 0.000 0.000 1.077 46 L CA 1.940 56.788 54.840 0.013 0.000 0.747 46 L CB -0.471 41.589 42.059 0.002 0.000 0.896 46 L HN -0.100 nan 8.230 nan 0.000 0.432 47 D N -0.381 120.016 120.400 -0.005 0.000 2.144 47 D HA -0.213 4.426 4.640 -0.001 0.000 0.200 47 D C 2.121 178.419 176.300 -0.004 0.000 0.978 47 D CA 1.391 55.387 54.000 -0.007 0.000 0.833 47 D CB -0.081 40.713 40.800 -0.009 0.000 0.961 47 D HN 0.442 nan 8.370 nan 0.000 0.470 48 K N 0.733 121.133 120.400 -0.001 0.000 2.097 48 K HA -0.051 4.269 4.320 -0.001 0.000 0.205 48 K C 1.939 178.541 176.600 0.003 0.000 1.050 48 K CA 1.211 57.499 56.287 0.002 0.000 0.938 48 K CB 0.007 32.511 32.500 0.006 0.000 0.718 48 K HN 0.016 nan 8.250 nan 0.000 0.442 49 A N 1.083 123.905 122.820 0.003 0.000 1.930 49 A HA -0.071 4.248 4.320 -0.001 0.000 0.217 49 A C 1.967 179.531 177.584 -0.032 0.000 1.175 49 A CA 1.162 53.191 52.037 -0.013 0.000 0.627 49 A CB -0.299 18.685 19.000 -0.026 0.000 0.815 49 A HN 0.310 nan 8.150 nan 0.000 0.443 50 I N -1.678 118.876 120.570 -0.026 0.000 2.703 50 I HA 0.112 4.281 4.170 -0.001 0.000 0.259 50 I C 1.784 177.893 176.117 -0.013 0.000 1.151 50 I CA 1.437 62.723 61.300 -0.023 0.000 1.470 50 I CB -1.362 36.627 38.000 -0.019 0.000 1.112 50 I HN 0.525 nan 8.210 nan 0.000 0.437 51 G N 2.792 111.586 108.800 -0.009 0.000 2.130 51 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.216 51 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.216 51 G C 0.334 175.231 174.900 -0.005 0.000 0.999 51 G CA 0.393 45.489 45.100 -0.006 0.000 0.686 51 G HN 0.604 nan 8.290 nan 0.000 0.515 52 R N -2.087 118.409 120.500 -0.005 0.000 2.741 52 R HA 0.517 4.856 4.340 -0.001 0.000 0.274 52 R C -1.344 174.953 176.300 -0.005 0.000 1.029 52 R CA -0.996 55.101 56.100 -0.005 0.000 0.880 52 R CB 0.153 30.451 30.300 -0.004 0.000 1.264 52 R HN 0.007 nan 8.270 nan 0.000 0.465 53 N N -0.106 118.591 118.700 -0.005 0.000 2.415 53 N HA 0.233 4.972 4.740 -0.001 0.000 0.246 53 N C -0.233 175.274 175.510 -0.005 0.000 1.078 53 N CA -0.318 52.728 53.050 -0.006 0.000 0.942 53 N CB 0.823 39.306 38.487 -0.006 0.000 1.140 53 N HN 0.517 nan 8.380 nan 0.000 0.501 54 C N 1.186 120.482 119.300 -0.006 0.000 2.611 54 C HA 0.241 4.700 4.460 -0.001 0.000 0.282 54 C C 1.076 176.064 174.990 -0.004 0.000 1.321 54 C CA -0.274 58.742 59.018 -0.003 0.000 1.747 54 C CB -1.463 26.276 27.740 -0.002 0.000 2.124 54 C HN 0.944 nan 8.230 nan 0.000 0.531 55 N N 0.164 118.859 118.700 -0.009 0.000 2.738 55 N HA -0.192 4.547 4.740 -0.001 0.000 0.249 55 N C 0.797 176.302 175.510 -0.009 0.000 1.047 55 N CA 0.368 53.411 53.050 -0.011 0.000 0.707 55 N CB -0.971 37.512 38.487 -0.006 0.000 0.937 55 N HN 0.819 nan 8.380 nan 0.000 0.545 56 G N -1.530 107.261 108.800 -0.014 0.000 2.175 56 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.265 56 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.265 56 G C 0.008 174.918 174.900 0.017 0.000 0.979 56 G CA 0.710 45.805 45.100 -0.008 0.000 0.663 56 G HN 0.602 nan 8.290 nan 0.000 0.533 57 V N 1.495 121.419 119.914 0.017 0.000 2.789 57 V HA 0.818 4.938 4.120 -0.001 0.000 0.311 57 V C 0.425 176.533 176.094 0.023 0.000 1.073 57 V CA -0.399 61.917 62.300 0.027 0.000 0.921 57 V CB 2.033 33.870 31.823 0.022 0.000 1.009 57 V HN 0.740 nan 8.190 nan 0.000 0.426 58 I N 0.331 120.919 120.570 0.031 0.000 3.264 58 I HA 0.872 5.041 4.170 -0.001 0.000 0.315 58 I C 0.122 176.254 176.117 0.024 0.000 1.154 58 I CA -0.657 60.657 61.300 0.023 0.000 0.962 58 I CB 2.506 40.520 38.000 0.024 0.000 1.265 58 I HN 0.669 nan 8.210 nan 0.000 0.463 59 T N -1.333 113.233 114.554 0.018 0.000 2.862 59 T HA 0.312 4.661 4.350 -0.001 0.000 0.276 59 T C 0.784 175.497 174.700 0.022 0.000 0.974 59 T CA -0.469 61.642 62.100 0.017 0.000 0.966 59 T CB 1.729 70.604 68.868 0.012 0.000 1.072 59 T HN 0.878 nan 8.240 nan 0.000 0.538 60 K N -0.048 120.364 120.400 0.019 0.000 2.057 60 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 60 K C 1.777 178.395 176.600 0.029 0.000 1.049 60 K CA 1.638 57.938 56.287 0.023 0.000 0.931 60 K CB -0.341 32.168 32.500 0.015 0.000 0.714 60 K HN 0.634 nan 8.250 nan 0.000 0.440 61 D N 0.859 121.271 120.400 0.021 0.000 2.104 61 D HA -0.177 4.463 4.640 -0.001 0.000 0.194 61 D C 1.745 178.062 176.300 0.028 0.000 0.994 61 D CA 1.376 55.388 54.000 0.021 0.000 0.830 61 D CB 0.066 40.873 40.800 0.010 0.000 0.959 61 D HN 0.352 nan 8.370 nan 0.000 0.452 62 E N 0.341 120.554 120.200 0.022 0.000 2.077 62 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 62 E C 2.094 178.714 176.600 0.032 0.000 0.989 62 E CA 0.917 57.328 56.400 0.018 0.000 0.800 62 E CB -0.035 29.670 29.700 0.009 0.000 0.746 62 E HN 0.196 nan 8.360 nan 0.000 0.452 63 A N 1.245 124.094 122.820 0.047 0.000 1.933 63 A HA -0.240 4.079 4.320 -0.001 0.000 0.218 63 A C 1.891 179.554 177.584 0.131 0.000 1.175 63 A CA 1.502 53.583 52.037 0.074 0.000 0.628 63 A CB -0.361 18.678 19.000 0.064 0.000 0.814 63 A HN 0.161 nan 8.150 nan 0.000 0.444 64 E N -0.659 119.616 120.200 0.125 0.000 2.152 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 64 E C 2.043 178.752 176.600 0.181 0.000 0.983 64 E CA 1.095 57.611 56.400 0.194 0.000 0.818 64 E CB -0.058 29.713 29.700 0.120 0.000 0.758 64 E HN 0.645 nan 8.360 nan 0.000 0.467 65 K N 0.918 121.380 120.400 0.103 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.089 178.750 176.600 0.102 0.000 1.049 65 K CA 0.813 57.144 56.287 0.074 0.000 0.933 65 K CB -0.006 32.513 32.500 0.032 0.000 0.714 65 K HN 0.079 nan 8.250 nan 0.000 0.438 66 L N 0.257 121.533 121.223 0.087 0.000 2.042 66 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 66 L C 2.476 179.518 176.870 0.287 0.000 1.076 66 L CA 1.183 56.061 54.840 0.063 0.000 0.749 66 L CB -0.547 41.452 42.059 -0.100 0.000 0.893 66 L HN 0.226 nan 8.230 nan 0.000 0.432 67 F N 1.486 121.543 119.950 0.178 0.000 2.102 67 F HA -0.219 4.307 4.527 -0.001 0.000 0.298 67 F C 2.456 178.454 175.800 0.331 0.000 1.105 67 F CA 1.480 59.654 58.000 0.290 0.000 1.239 67 F CB -0.573 38.582 39.000 0.257 0.000 0.991 67 F HN 0.123 nan 8.300 nan 0.000 0.474 68 N N 0.506 119.356 118.700 0.250 0.000 2.104 68 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 68 N C 1.861 177.462 175.510 0.152 0.000 1.024 68 N CA 1.627 54.773 53.050 0.161 0.000 0.853 68 N CB -0.589 37.928 38.487 0.050 0.000 1.008 68 N HN 0.518 nan 8.380 nan 0.000 0.424 69 Q N 0.301 120.189 119.800 0.148 0.000 2.084 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.141 177.231 176.000 0.149 0.000 0.978 69 Q CA 1.102 56.978 55.803 0.122 0.000 0.844 69 Q CB -0.022 28.777 28.738 0.101 0.000 0.898 69 Q HN 0.329 nan 8.270 nan 0.000 0.426 70 D N -0.094 120.449 120.400 0.239 0.000 2.117 70 D HA -0.118 4.522 4.640 -0.001 0.000 0.197 70 D C 1.974 178.433 176.300 0.264 0.000 0.987 70 D CA 0.892 55.055 54.000 0.273 0.000 0.829 70 D CB -0.105 40.972 40.800 0.462 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.460 71 V N 1.060 121.096 119.914 0.203 0.000 2.307 71 V HA -0.221 3.899 4.120 -0.001 0.000 0.245 71 V C 2.164 178.265 176.094 0.012 0.000 1.045 71 V CA 1.745 64.050 62.300 0.008 0.000 1.024 71 V CB -0.464 31.085 31.823 -0.458 0.000 0.651 71 V HN 0.093 nan 8.190 nan 0.000 0.449 72 D N 0.524 120.952 120.400 0.048 0.000 2.116 72 D HA -0.202 4.438 4.640 -0.001 0.000 0.193 72 D C 2.130 178.443 176.300 0.021 0.000 0.998 72 D CA 1.892 55.916 54.000 0.040 0.000 0.836 72 D CB -0.198 40.637 40.800 0.059 0.000 0.951 72 D HN 0.371 nan 8.370 nan 0.000 0.449 73 A N 0.397 123.241 122.820 0.040 0.000 1.902 73 A HA 0.018 4.337 4.320 -0.001 0.000 0.217 73 A C 2.386 179.972 177.584 0.003 0.000 1.181 73 A CA 2.466 54.515 52.037 0.021 0.000 0.623 73 A CB -0.991 18.027 19.000 0.030 0.000 0.818 73 A HN 0.331 nan 8.150 nan 0.000 0.443 74 A N -0.524 122.313 122.820 0.029 0.000 1.877 74 A HA 0.001 4.320 4.320 -0.001 0.000 0.216 74 A C 2.240 179.803 177.584 -0.035 0.000 1.186 74 A CA 1.810 53.861 52.037 0.022 0.000 0.620 74 A CB -1.020 18.047 19.000 0.112 0.000 0.822 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 V N 0.326 120.209 119.914 -0.051 0.000 2.287 75 V HA -0.309 3.810 4.120 -0.001 0.000 0.248 75 V C 2.636 178.631 176.094 -0.165 0.000 1.053 75 V CA 2.352 64.572 62.300 -0.134 0.000 1.027 75 V CB -0.941 30.824 31.823 -0.097 0.000 0.646 75 V HN 0.548 nan 8.190 nan 0.000 0.447 76 R N 0.349 120.794 120.500 -0.091 0.000 2.105 76 R HA -0.114 4.225 4.340 -0.001 0.000 0.239 76 R C 2.488 178.739 176.300 -0.082 0.000 1.135 76 R CA 1.469 57.522 56.100 -0.078 0.000 0.967 76 R CB -0.896 29.381 30.300 -0.039 0.000 0.861 76 R HN 0.594 nan 8.270 nan 0.000 0.442 77 G N 1.403 110.161 108.800 -0.070 0.000 2.418 77 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 77 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 77 G C 1.468 176.321 174.900 -0.079 0.000 1.158 77 G CA 0.598 45.662 45.100 -0.061 0.000 0.771 77 G HN 0.153 nan 8.290 nan 0.000 0.545 78 I N 0.543 121.041 120.570 -0.119 0.000 2.127 78 I HA -0.191 3.978 4.170 -0.001 0.000 0.241 78 I C 2.623 178.644 176.117 -0.159 0.000 1.075 78 I CA 1.001 62.209 61.300 -0.153 0.000 1.334 78 I CB -0.198 37.623 38.000 -0.298 0.000 1.040 78 I HN 0.128 nan 8.210 nan 0.000 0.405 79 L N -0.145 120.956 121.223 -0.203 0.000 2.275 79 L HA -0.127 4.212 4.340 -0.001 0.000 0.215 79 L C 2.338 179.165 176.870 -0.072 0.000 1.119 79 L CA 1.000 55.754 54.840 -0.142 0.000 0.790 79 L CB -0.551 41.422 42.059 -0.144 0.000 0.919 79 L HN 0.174 nan 8.230 nan 0.000 0.443 80 R N -0.459 120.003 120.500 -0.063 0.000 2.280 80 R HA 0.065 4.404 4.340 -0.001 0.000 0.195 80 R C 0.607 176.891 176.300 -0.028 0.000 0.935 80 R CA -0.100 55.977 56.100 -0.038 0.000 1.033 80 R CB -0.043 30.237 30.300 -0.034 0.000 0.964 80 R HN 0.209 nan 8.270 nan 0.000 0.489 81 N N 0.823 119.504 118.700 -0.031 0.000 2.422 81 N HA 0.104 4.843 4.740 -0.001 0.000 0.266 81 N C 0.401 175.907 175.510 -0.006 0.000 1.007 81 N CA 0.034 53.074 53.050 -0.017 0.000 0.941 81 N CB 1.744 40.219 38.487 -0.019 0.000 1.115 81 N HN 0.016 nan 8.380 nan 0.000 0.492 82 A N 4.548 127.367 122.820 -0.001 0.000 2.070 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.220 82 A C 1.775 179.365 177.584 0.011 0.000 1.159 82 A CA 1.171 53.212 52.037 0.005 0.000 0.656 82 A CB -0.039 18.963 19.000 0.004 0.000 0.800 82 A HN 0.650 nan 8.150 nan 0.000 0.453 83 K N -0.677 119.730 120.400 0.012 0.000 2.284 83 K HA 0.238 4.558 4.320 -0.001 0.000 0.198 83 K C 1.629 178.245 176.600 0.027 0.000 1.048 83 K CA 0.518 56.816 56.287 0.018 0.000 0.987 83 K CB -0.179 32.332 32.500 0.018 0.000 0.800 83 K HN 0.534 nan 8.250 nan 0.000 0.486 84 L N 0.508 121.746 121.223 0.025 0.000 2.221 84 L HA 0.064 4.403 4.340 -0.001 0.000 0.202 84 L C 2.550 179.463 176.870 0.072 0.000 1.074 84 L CA 0.473 55.338 54.840 0.043 0.000 0.795 84 L CB -0.335 41.736 42.059 0.021 0.000 0.960 84 L HN 0.058 nan 8.230 nan 0.000 0.458 85 K N 0.881 121.307 120.400 0.042 0.000 2.052 85 K HA -0.211 4.108 4.320 -0.001 0.000 0.215 85 K C -0.577 176.095 176.600 0.120 0.000 1.053 85 K CA 2.141 58.467 56.287 0.065 0.000 0.934 85 K CB -0.881 31.632 32.500 0.023 0.000 0.717 85 K HN 0.158 nan 8.250 nan 0.000 0.450 86 P HA -0.130 nan 4.420 nan 0.000 0.216 86 P C 1.468 178.820 177.300 0.087 0.000 1.150 86 P CA 1.072 64.216 63.100 0.073 0.000 0.837 86 P CB -0.028 31.698 31.700 0.043 0.000 0.786 87 V N -1.056 118.916 119.914 0.097 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.506 178.681 176.094 0.135 0.000 1.045 87 V CA 1.706 64.064 62.300 0.097 0.000 1.024 87 V CB -1.593 30.276 31.823 0.078 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.613 121.941 120.300 0.047 0.000 2.128 88 Y HA -0.287 4.262 4.550 -0.003 0.000 0.284 88 Y C 2.342 178.272 175.900 0.051 0.000 1.154 88 Y CA 2.209 60.341 58.100 0.054 0.000 1.149 88 Y CB -0.330 38.153 38.460 0.039 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.789 119.740 120.400 0.215 0.000 2.219 89 D HA -0.150 4.489 4.640 -0.001 0.000 0.205 89 D C 2.405 178.723 176.300 0.031 0.000 0.970 89 D CA 1.473 55.542 54.000 0.115 0.000 0.851 89 D CB -0.415 40.463 40.800 0.130 0.000 0.943 89 D HN 0.504 nan 8.370 nan 0.000 0.488 90 S N -0.517 115.208 115.700 0.042 0.000 2.481 90 S HA -0.026 4.443 4.470 -0.001 0.000 0.231 90 S C 1.059 175.686 174.600 0.044 0.000 0.996 90 S CA 0.063 58.286 58.200 0.039 0.000 0.942 90 S CB -0.228 62.999 63.200 0.045 0.000 0.768 90 S HN 0.108 nan 8.310 nan 0.000 0.520 91 L N 2.784 124.008 121.223 0.001 0.000 2.439 91 L HA 0.366 4.705 4.340 -0.001 0.000 0.259 91 L C 0.650 177.481 176.870 -0.066 0.000 1.129 91 L CA -0.924 53.921 54.840 0.008 0.000 0.803 91 L CB 0.416 42.453 42.059 -0.037 0.000 1.161 91 L HN 0.374 nan 8.230 nan 0.000 0.462 92 D N 0.795 121.162 120.400 -0.055 0.000 2.398 92 D HA 0.107 4.746 4.640 -0.001 0.000 0.247 92 D C 0.764 176.970 176.300 -0.157 0.000 1.227 92 D CA -0.106 53.837 54.000 -0.095 0.000 0.980 92 D CB 1.347 42.085 40.800 -0.104 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.709 123.451 122.820 -0.130 0.000 1.883 93 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 93 A C 2.408 179.893 177.584 -0.165 0.000 1.186 93 A CA 1.872 53.839 52.037 -0.118 0.000 0.624 93 A CB -1.023 17.953 19.000 -0.040 0.000 0.822 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.032 119.727 119.914 -0.259 0.000 2.261 94 V HA -0.277 3.842 4.120 -0.001 0.000 0.246 94 V C 2.641 178.431 176.094 -0.507 0.000 1.047 94 V CA 2.311 64.300 62.300 -0.517 0.000 1.015 94 V CB -0.848 30.541 31.823 -0.724 0.000 0.642 94 V HN 0.536 nan 8.190 nan 0.000 0.446 95 R N -0.340 119.932 120.500 -0.380 0.000 2.120 95 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 95 R C 2.504 178.701 176.300 -0.171 0.000 1.123 95 R CA 1.231 57.168 56.100 -0.272 0.000 0.975 95 R CB -0.361 29.864 30.300 -0.124 0.000 0.866 95 R HN 0.474 nan 8.270 nan 0.000 0.446 96 R N -0.037 120.344 120.500 -0.198 0.000 2.105 96 R HA -0.141 4.198 4.340 -0.001 0.000 0.239 96 R C 2.345 178.613 176.300 -0.054 0.000 1.135 96 R CA 1.504 57.481 56.100 -0.204 0.000 0.967 96 R CB -0.446 29.594 30.300 -0.433 0.000 0.861 96 R HN 0.273 nan 8.270 nan 0.000 0.442 97 C N -0.125 119.109 119.300 -0.110 0.000 2.425 97 C HA -0.070 4.389 4.460 -0.001 0.000 0.277 97 C C 2.887 177.799 174.990 -0.129 0.000 1.280 97 C CA 0.714 59.699 59.018 -0.054 0.000 1.744 97 C CB -0.921 26.849 27.740 0.049 0.000 1.989 97 C HN 0.593 nan 8.230 nan 0.000 0.491 98 A N -0.082 122.542 122.820 -0.328 0.000 1.930 98 A HA -0.122 4.198 4.320 -0.001 0.000 0.217 98 A C 2.016 179.450 177.584 -0.249 0.000 1.175 98 A CA 1.470 53.186 52.037 -0.535 0.000 0.627 98 A CB -0.550 17.558 19.000 -1.487 0.000 0.815 98 A HN 0.483 nan 8.150 nan 0.000 0.443 99 L N -0.081 121.143 121.223 0.002 0.000 2.093 99 L HA -0.028 4.312 4.340 -0.001 0.000 0.208 99 L C 2.187 179.132 176.870 0.125 0.000 1.085 99 L CA 1.488 56.467 54.840 0.230 0.000 0.755 99 L CB -0.410 41.845 42.059 0.326 0.000 0.904 99 L HN 0.431 nan 8.230 nan 0.000 0.435 100 I N -0.402 120.235 120.570 0.112 0.000 2.226 100 I HA -0.307 3.862 4.170 -0.001 0.000 0.245 100 I C 2.376 178.541 176.117 0.080 0.000 1.100 100 I CA 1.294 62.647 61.300 0.088 0.000 1.374 100 I CB -0.601 37.436 38.000 0.062 0.000 1.057 100 I HN 0.429 nan 8.210 nan 0.000 0.413 101 N N 1.464 120.187 118.700 0.039 0.000 2.036 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.195 101 N C 1.970 177.556 175.510 0.125 0.000 1.037 101 N CA 1.900 54.993 53.050 0.072 0.000 0.855 101 N CB -0.142 38.375 38.487 0.050 0.000 1.033 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.017 119.602 119.600 0.031 0.000 2.108 102 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 102 M C 2.255 178.508 176.300 -0.078 0.000 1.066 102 M CA 1.170 56.397 55.300 -0.122 0.000 1.107 102 M CB -0.218 32.172 32.600 -0.350 0.000 1.356 102 M HN -0.039 nan 8.290 nan 0.000 0.406 103 V N -0.245 119.663 119.914 -0.010 0.000 2.343 103 V HA -0.265 3.854 4.120 -0.001 0.000 0.247 103 V C 2.099 178.232 176.094 0.065 0.000 1.051 103 V CA 1.822 64.123 62.300 0.002 0.000 1.036 103 V CB -0.740 31.091 31.823 0.013 0.000 0.654 103 V HN 0.376 nan 8.190 nan 0.000 0.451 104 F N 0.570 120.515 119.950 -0.009 0.000 2.161 104 F HA -0.257 4.268 4.527 -0.002 0.000 0.300 104 F C 2.562 178.386 175.800 0.040 0.000 1.089 104 F CA 2.385 60.401 58.000 0.027 0.000 1.282 104 F CB -0.104 38.933 39.000 0.061 0.000 1.010 104 F HN 0.148 nan 8.300 nan 0.000 0.485 105 Q N 0.114 120.067 119.800 0.255 0.000 2.049 105 Q HA -0.175 4.164 4.340 -0.001 0.000 0.198 105 Q C 2.019 178.062 176.000 0.071 0.000 0.971 105 Q CA 1.953 57.874 55.803 0.196 0.000 0.833 105 Q CB -0.094 28.803 28.738 0.266 0.000 0.896 105 Q HN 0.621 nan 8.270 nan 0.000 0.434 106 M N -2.322 117.284 119.600 0.010 0.000 2.337 106 M HA 0.405 4.884 4.480 -0.001 0.000 0.256 106 M C 0.479 176.760 176.300 -0.031 0.000 1.075 106 M CA 0.517 55.808 55.300 -0.014 0.000 1.024 106 M CB 1.259 33.824 32.600 -0.058 0.000 1.429 106 M HN 0.112 nan 8.290 nan 0.000 0.497 107 G N 2.734 111.504 108.800 -0.049 0.000 2.716 107 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.686 107 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.686 107 G C 0.083 174.959 174.900 -0.040 0.000 1.337 107 G CA 0.109 45.179 45.100 -0.050 0.000 0.829 107 G HN 0.749 nan 8.290 nan 0.000 0.599 108 E N -0.429 119.750 120.200 -0.035 0.000 2.110 108 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 108 E C 2.244 178.839 176.600 -0.009 0.000 0.988 108 E CA 2.340 58.725 56.400 -0.026 0.000 0.804 108 E CB -0.492 29.192 29.700 -0.027 0.000 0.745 108 E HN 0.740 nan 8.360 nan 0.000 0.458 109 T N -0.027 114.524 114.554 -0.005 0.000 2.674 109 T HA -0.085 4.264 4.350 -0.001 0.000 0.265 109 T C 2.090 176.813 174.700 0.038 0.000 1.039 109 T CA 1.198 63.306 62.100 0.012 0.000 1.150 109 T CB -1.104 67.768 68.868 0.006 0.000 0.864 109 T HN 0.399 nan 8.240 nan 0.000 0.427 110 G N 1.405 110.226 108.800 0.036 0.000 2.476 110 G HA2 -0.195 3.765 3.960 -0.001 0.000 0.218 110 G HA3 -0.195 3.765 3.960 -0.001 0.000 0.218 110 G C 1.703 176.678 174.900 0.125 0.000 1.164 110 G CA 1.114 46.264 45.100 0.083 0.000 0.768 110 G HN 0.469 nan 8.290 nan 0.000 0.560 111 V N 1.573 121.486 119.914 -0.002 0.000 2.358 111 V HA -0.088 4.031 4.120 -0.001 0.000 0.246 111 V C 3.305 179.445 176.094 0.076 0.000 1.047 111 V CA 1.823 64.079 62.300 -0.073 0.000 1.035 111 V CB -0.893 30.830 31.823 -0.167 0.000 0.658 111 V HN 0.476 nan 8.190 nan 0.000 0.452 112 A N 0.731 123.587 122.820 0.060 0.000 2.076 112 A HA -0.092 4.228 4.320 -0.001 0.000 0.220 112 A C 2.259 179.906 177.584 0.105 0.000 1.160 112 A CA 1.657 53.733 52.037 0.066 0.000 0.653 112 A CB -0.942 18.078 19.000 0.033 0.000 0.801 112 A HN 0.567 nan 8.150 nan 0.000 0.455 113 G N -2.072 106.821 108.800 0.154 0.000 2.679 113 G HA2 0.081 4.040 3.960 -0.001 0.000 0.212 113 G HA3 0.081 4.040 3.960 -0.001 0.000 0.212 113 G C 0.383 175.333 174.900 0.083 0.000 1.137 113 G CA 0.020 45.183 45.100 0.105 0.000 0.787 113 G HN 0.381 nan 8.290 nan 0.000 0.534 114 F N 1.955 121.885 119.950 -0.032 0.000 2.833 114 F HA 0.237 4.763 4.527 -0.003 0.000 0.327 114 F C 2.018 177.798 175.800 -0.033 0.000 1.184 114 F CA -0.402 57.579 58.000 -0.031 0.000 1.328 114 F CB -0.385 38.581 39.000 -0.057 0.000 1.440 114 F HN -0.070 nan 8.300 nan 0.000 0.569 115 T N -0.265 114.330 114.554 0.068 0.000 2.624 115 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 115 T C 2.071 176.785 174.700 0.023 0.000 1.041 115 T CA 1.939 64.061 62.100 0.036 0.000 1.159 115 T CB -0.087 68.783 68.868 0.003 0.000 0.863 115 T HN 0.352 nan 8.240 nan 0.000 0.434 116 N N 0.920 119.623 118.700 0.006 0.000 2.120 116 N HA -0.036 4.703 4.740 -0.001 0.000 0.188 116 N C 2.215 177.730 175.510 0.009 0.000 1.024 116 N CA 1.152 54.200 53.050 -0.003 0.000 0.852 116 N CB -0.567 37.908 38.487 -0.019 0.000 1.003 116 N HN 0.288 nan 8.380 nan 0.000 0.424 117 S N 1.319 117.049 115.700 0.049 0.000 2.383 117 S HA 0.052 4.521 4.470 -0.001 0.000 0.227 117 S C 2.171 176.759 174.600 -0.019 0.000 1.026 117 S CA 0.505 58.730 58.200 0.042 0.000 0.981 117 S CB -0.201 63.081 63.200 0.137 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.077 122.306 121.223 0.009 0.000 2.046 118 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 118 L C 2.749 179.601 176.870 -0.030 0.000 1.077 118 L CA 1.331 56.158 54.840 -0.021 0.000 0.747 118 L CB -0.463 41.606 42.059 0.017 0.000 0.896 118 L HN 0.268 nan 8.230 nan 0.000 0.432 119 R N 0.265 120.752 120.500 -0.022 0.000 2.081 119 R HA -0.180 4.159 4.340 -0.001 0.000 0.235 119 R C 2.321 178.581 176.300 -0.066 0.000 1.131 119 R CA 1.547 57.625 56.100 -0.036 0.000 0.960 119 R CB -0.154 30.128 30.300 -0.030 0.000 0.856 119 R HN 0.269 nan 8.270 nan 0.000 0.436 120 M N 0.354 119.912 119.600 -0.069 0.000 2.117 120 M HA -0.168 4.311 4.480 -0.001 0.000 0.262 120 M C 2.210 178.420 176.300 -0.150 0.000 1.065 120 M CA 1.550 56.789 55.300 -0.102 0.000 1.114 120 M CB -0.113 32.446 32.600 -0.068 0.000 1.361 120 M HN 0.205 nan 8.290 nan 0.000 0.408 121 L N -0.559 120.602 121.223 -0.103 0.000 2.056 121 L HA -0.241 4.098 4.340 -0.001 0.000 0.207 121 L C 2.578 179.389 176.870 -0.098 0.000 1.078 121 L CA 1.377 56.183 54.840 -0.056 0.000 0.749 121 L CB -0.621 41.402 42.059 -0.060 0.000 0.901 121 L HN 0.383 nan 8.230 nan 0.000 0.433 122 Q N -0.020 119.736 119.800 -0.073 0.000 2.135 122 Q HA -0.251 4.088 4.340 -0.001 0.000 0.204 122 Q C 2.000 177.920 176.000 -0.133 0.000 0.981 122 Q CA 1.522 57.288 55.803 -0.062 0.000 0.856 122 Q CB 0.083 28.800 28.738 -0.036 0.000 0.902 122 Q HN 0.511 nan 8.270 nan 0.000 0.425 123 Q N -0.242 119.446 119.800 -0.186 0.000 2.444 123 Q HA 0.000 4.340 4.340 -0.001 0.000 0.206 123 Q C -0.385 175.376 176.000 -0.398 0.000 0.948 123 Q CA 0.288 55.956 55.803 -0.226 0.000 0.946 123 Q CB 0.423 29.050 28.738 -0.185 0.000 1.027 123 Q HN 0.242 nan 8.270 nan 0.000 0.513 124 K N 0.273 120.257 120.400 -0.694 0.000 3.129 124 K HA -0.191 4.128 4.320 -0.001 0.000 0.273 124 K C -0.560 175.207 176.600 -1.388 0.000 1.123 124 K CA 0.549 55.931 56.287 -1.509 0.000 0.800 124 K CB -1.245 30.710 32.500 -0.908 0.000 1.238 124 K HN 0.260 nan 8.250 nan 0.000 0.492 125 R N 0.379 120.407 120.500 -0.786 0.000 3.570 125 R HA 0.092 4.431 4.340 -0.001 0.000 0.233 125 R C 0.778 176.954 176.300 -0.207 0.000 1.492 125 R CA -0.310 55.544 56.100 -0.409 0.000 1.504 125 R CB -0.177 29.986 30.300 -0.229 0.000 1.314 125 R HN 0.276 nan 8.270 nan 0.000 0.687 126 W N 0.768 122.065 121.300 -0.004 0.000 2.317 126 W HA -0.231 4.428 4.660 -0.000 0.000 0.318 126 W C 1.348 177.879 176.519 0.019 0.000 1.227 126 W CA 0.444 57.796 57.345 0.011 0.000 1.269 126 W CB -0.121 29.356 29.460 0.028 0.000 1.155 126 W HN 0.344 nan 8.180 nan 0.000 0.484 127 D N 0.177 120.710 120.400 0.221 0.000 2.144 127 D HA -0.152 4.487 4.640 -0.001 0.000 0.199 127 D C 1.763 178.113 176.300 0.083 0.000 0.984 127 D CA 1.525 55.605 54.000 0.133 0.000 0.834 127 D CB -0.560 40.297 40.800 0.096 0.000 0.955 127 D HN 0.304 nan 8.370 nan 0.000 0.465 128 E N 0.322 120.550 120.200 0.047 0.000 2.150 128 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 128 E C 2.052 178.670 176.600 0.030 0.000 0.985 128 E CA 0.912 57.324 56.400 0.019 0.000 0.814 128 E CB -0.010 29.681 29.700 -0.014 0.000 0.752 128 E HN 0.208 nan 8.360 nan 0.000 0.466 129 A N 1.212 124.060 122.820 0.046 0.000 1.898 129 A HA -0.094 4.226 4.320 -0.001 0.000 0.216 129 A C 2.353 179.988 177.584 0.084 0.000 1.181 129 A CA 1.586 53.650 52.037 0.044 0.000 0.620 129 A CB -0.623 18.396 19.000 0.031 0.000 0.819 129 A HN 0.299 nan 8.150 nan 0.000 0.442 130 A N -0.679 122.213 122.820 0.121 0.000 1.902 130 A HA 0.013 4.332 4.320 -0.001 0.000 0.217 130 A C 2.236 179.868 177.584 0.080 0.000 1.181 130 A CA 1.752 53.874 52.037 0.143 0.000 0.623 130 A CB -0.886 18.206 19.000 0.153 0.000 0.818 130 A HN 0.360 nan 8.150 nan 0.000 0.443 131 V N 1.130 121.071 119.914 0.044 0.000 2.358 131 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 131 V C 2.513 178.603 176.094 -0.006 0.000 1.047 131 V CA 2.068 64.366 62.300 -0.004 0.000 1.035 131 V CB -0.868 30.955 31.823 0.000 0.000 0.658 131 V HN 0.754 nan 8.190 nan 0.000 0.452 132 N N 0.627 119.343 118.700 0.026 0.000 2.120 132 N HA -0.174 4.565 4.740 -0.001 0.000 0.188 132 N C 1.854 177.417 175.510 0.089 0.000 1.024 132 N CA 1.711 54.780 53.050 0.032 0.000 0.852 132 N CB -0.015 38.492 38.487 0.033 0.000 1.003 132 N HN 0.442 nan 8.380 nan 0.000 0.424 133 A N 0.752 123.682 122.820 0.182 0.000 2.019 133 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 133 A C 2.284 180.091 177.584 0.372 0.000 1.164 133 A CA 1.558 53.840 52.037 0.409 0.000 0.644 133 A CB -0.672 18.636 19.000 0.512 0.000 0.805 133 A HN 0.470 nan 8.150 nan 0.000 0.449 134 A N -0.240 122.611 122.820 0.052 0.000 2.121 134 A HA -0.025 4.295 4.320 -0.001 0.000 0.218 134 A C 1.317 178.753 177.584 -0.246 0.000 1.154 134 A CA 0.747 52.558 52.037 -0.377 0.000 0.679 134 A CB -0.259 18.228 19.000 -0.855 0.000 0.795 134 A HN 0.450 nan 8.150 nan 0.000 0.458 135 K N 1.876 122.242 120.400 -0.057 0.000 2.480 135 K HA 0.208 4.527 4.320 -0.001 0.000 0.241 135 K C -0.540 176.087 176.600 0.045 0.000 1.261 135 K CA 0.286 56.563 56.287 -0.016 0.000 1.193 135 K CB -0.301 32.179 32.500 -0.032 0.000 1.598 135 K HN 0.524 nan 8.250 nan 0.000 0.278 136 S N -1.071 114.721 115.700 0.153 0.000 2.570 136 S HA 0.287 4.756 4.470 -0.001 0.000 0.270 136 S C 0.603 175.367 174.600 0.273 0.000 1.149 136 S CA -1.153 57.173 58.200 0.209 0.000 0.837 136 S CB 2.174 65.643 63.200 0.448 0.000 1.124 136 S HN 0.482 nan 8.310 nan 0.000 0.465 137 R N -0.160 120.483 120.500 0.238 0.000 2.081 137 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 137 R C 1.878 178.367 176.300 0.315 0.000 1.131 137 R CA 2.017 58.251 56.100 0.224 0.000 0.960 137 R CB -0.532 29.876 30.300 0.179 0.000 0.856 137 R HN 0.791 nan 8.270 nan 0.000 0.436 138 W N 0.809 122.247 121.300 0.230 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.927 178.576 176.519 0.216 0.000 1.241 138 W CA 2.105 59.595 57.345 0.241 0.000 1.264 138 W CB -1.071 28.608 29.460 0.364 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.465 121.785 120.300 0.033 0.000 2.181 139 Y HA -0.233 4.316 4.550 -0.001 0.000 0.288 139 Y C 2.184 177.996 175.900 -0.147 0.000 1.146 139 Y CA 2.740 60.674 58.100 -0.278 0.000 1.164 139 Y CB -0.958 37.446 38.460 -0.094 0.000 0.982 139 Y HN 0.026 nan 8.280 nan 0.000 0.515 140 N N -0.630 118.135 118.700 0.108 0.000 2.309 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.182 140 N C 1.625 177.102 175.510 -0.056 0.000 1.018 140 N CA 1.146 54.208 53.050 0.020 0.000 0.876 140 N CB -0.045 38.506 38.487 0.106 0.000 0.972 140 N HN 0.338 nan 8.380 nan 0.000 0.434 141 Q N -0.459 119.327 119.800 -0.023 0.000 2.123 141 Q HA 0.068 4.407 4.340 -0.001 0.000 0.196 141 Q C 0.465 176.415 176.000 -0.084 0.000 0.958 141 Q CA 1.106 56.897 55.803 -0.020 0.000 0.841 141 Q CB -0.086 28.686 28.738 0.057 0.000 0.915 141 Q HN 0.420 nan 8.270 nan 0.000 0.455 142 T N -1.851 112.603 114.554 -0.167 0.000 3.410 142 T HA 0.308 4.657 4.350 -0.001 0.000 0.328 142 T C -2.360 172.110 174.700 -0.384 0.000 1.567 142 T CA -1.547 60.436 62.100 -0.196 0.000 1.626 142 T CB 1.416 70.232 68.868 -0.087 0.000 0.939 142 T HN -0.093 nan 8.240 nan 0.000 0.656 143 P HA -0.066 nan 4.420 nan 0.000 0.216 143 P C 1.251 178.261 177.300 -0.484 0.000 1.153 143 P CA 1.030 63.715 63.100 -0.691 0.000 0.848 143 P CB 0.195 31.513 31.700 -0.636 0.000 0.787 144 N N -0.076 118.446 118.700 -0.296 0.000 2.120 144 N HA -0.154 4.585 4.740 -0.001 0.000 0.188 144 N C 1.973 177.367 175.510 -0.194 0.000 1.024 144 N CA 1.001 53.925 53.050 -0.211 0.000 0.852 144 N CB -0.818 37.581 38.487 -0.147 0.000 1.003 144 N HN 0.192 nan 8.380 nan 0.000 0.424 145 R N 0.798 121.194 120.500 -0.173 0.000 2.066 145 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 145 R C 2.018 178.241 176.300 -0.128 0.000 1.131 145 R CA 1.369 57.416 56.100 -0.088 0.000 0.955 145 R CB -0.278 30.030 30.300 0.014 0.000 0.851 145 R HN 0.173 nan 8.270 nan 0.000 0.432 146 A N 1.421 124.003 122.820 -0.396 0.000 1.917 146 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 146 A C 2.041 179.473 177.584 -0.254 0.000 1.182 146 A CA 1.847 53.445 52.037 -0.731 0.000 0.633 146 A CB -0.420 17.677 19.000 -1.504 0.000 0.819 146 A HN 0.383 nan 8.150 nan 0.000 0.448 147 K N -0.749 119.546 120.400 -0.175 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 147 K C 2.352 178.942 176.600 -0.016 0.000 1.048 147 K CA 1.602 57.879 56.287 -0.017 0.000 0.928 147 K CB -0.201 32.268 32.500 -0.050 0.000 0.713 147 K HN 0.417 nan 8.250 nan 0.000 0.442 148 R N 0.327 120.777 120.500 -0.084 0.000 2.073 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.234 148 R C 2.309 178.646 176.300 0.062 0.000 1.134 148 R CA 1.345 57.367 56.100 -0.130 0.000 0.952 148 R CB -0.415 29.643 30.300 -0.403 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.363 121.373 119.914 0.160 0.000 2.358 149 V HA -0.214 3.905 4.120 -0.001 0.000 0.246 149 V C 2.271 178.450 176.094 0.142 0.000 1.047 149 V CA 1.577 63.989 62.300 0.187 0.000 1.035 149 V CB -0.374 31.676 31.823 0.377 0.000 0.658 149 V HN 0.274 nan 8.190 nan 0.000 0.452 150 I N 0.091 120.843 120.570 0.303 0.000 2.226 150 I HA -0.254 3.915 4.170 -0.001 0.000 0.245 150 I C 2.537 178.796 176.117 0.237 0.000 1.100 150 I CA 1.874 63.403 61.300 0.383 0.000 1.374 150 I CB -0.598 37.597 38.000 0.324 0.000 1.057 150 I HN 0.310 nan 8.210 nan 0.000 0.413 151 T N -0.060 114.568 114.554 0.122 0.000 2.788 151 T HA -0.157 4.192 4.350 -0.001 0.000 0.268 151 T C 1.877 176.581 174.700 0.006 0.000 1.044 151 T CA 1.912 64.050 62.100 0.062 0.000 1.139 151 T CB -0.291 68.593 68.868 0.026 0.000 0.867 151 T HN 0.386 nan 8.240 nan 0.000 0.454 152 T N 1.654 116.185 114.554 -0.037 0.000 2.708 152 T HA -0.037 4.312 4.350 -0.001 0.000 0.266 152 T C 1.544 176.085 174.700 -0.265 0.000 1.037 152 T CA 0.973 62.953 62.100 -0.201 0.000 1.146 152 T CB -0.432 68.281 68.868 -0.258 0.000 0.865 152 T HN 0.238 nan 8.240 nan 0.000 0.435 153 F N 1.348 121.239 119.950 -0.097 0.000 2.186 153 F HA 0.104 4.631 4.527 -0.000 0.000 0.299 153 F C 2.545 178.218 175.800 -0.212 0.000 1.090 153 F CA 0.484 58.401 58.000 -0.139 0.000 1.307 153 F CB -0.490 38.534 39.000 0.040 0.000 1.019 153 F HN -0.010 nan 8.300 nan 0.000 0.489 154 R N -0.196 120.396 120.500 0.153 0.000 2.073 154 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 154 R C 2.065 178.290 176.300 -0.125 0.000 1.134 154 R CA 2.131 58.278 56.100 0.078 0.000 0.952 154 R CB -0.379 29.988 30.300 0.113 0.000 0.850 154 R HN 0.406 nan 8.270 nan 0.000 0.433 155 T N -4.501 109.953 114.554 -0.166 0.000 3.014 155 T HA 0.193 4.542 4.350 -0.001 0.000 0.250 155 T C 1.255 175.764 174.700 -0.319 0.000 1.060 155 T CA 0.486 62.464 62.100 -0.203 0.000 1.040 155 T CB 0.761 69.558 68.868 -0.117 0.000 0.971 155 T HN 0.391 nan 8.240 nan 0.000 0.497 156 G N 1.930 110.481 108.800 -0.415 0.000 2.168 156 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.257 156 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.257 156 G C 0.250 174.907 174.900 -0.406 0.000 0.997 156 G CA 0.863 45.688 45.100 -0.457 0.000 0.708 156 G HN 1.229 nan 8.290 nan 0.000 0.520 157 T N -4.767 109.577 114.554 -0.350 0.000 2.910 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.287 157 T C 0.386 174.892 174.700 -0.323 0.000 1.050 157 T CA -0.551 61.372 62.100 -0.294 0.000 1.011 157 T CB 1.414 70.217 68.868 -0.108 0.000 1.195 157 T HN 0.276 nan 8.240 nan 0.000 0.540 158 W N 0.244 121.542 121.300 -0.002 0.000 3.325 158 W HA 0.246 4.906 4.660 -0.001 0.000 0.370 158 W C 0.812 177.388 176.519 0.095 0.000 1.169 158 W CA -0.613 56.765 57.345 0.054 0.000 1.874 158 W CB 0.204 29.676 29.460 0.020 0.000 1.076 158 W HN 0.736 nan 8.180 nan 0.000 0.684 159 D N 0.693 121.212 120.400 0.198 0.000 2.190 159 D HA -0.210 4.429 4.640 -0.001 0.000 0.200 159 D C 2.171 178.540 176.300 0.115 0.000 0.992 159 D CA 1.544 55.625 54.000 0.134 0.000 0.854 159 D CB -0.419 40.417 40.800 0.061 0.000 0.936 159 D HN 0.222 nan 8.370 nan 0.000 0.462 160 A N -0.573 122.318 122.820 0.119 0.000 2.119 160 A HA -0.114 4.206 4.320 -0.001 0.000 0.217 160 A C 1.158 178.649 177.584 -0.156 0.000 1.153 160 A CA 0.644 52.658 52.037 -0.037 0.000 0.692 160 A CB -0.430 18.508 19.000 -0.103 0.000 0.799 160 A HN 0.249 nan 8.150 nan 0.000 0.458 161 Y N -0.235 120.137 120.300 0.119 0.000 2.507 161 Y HA 0.275 4.824 4.550 -0.002 0.000 0.254 161 Y C 0.682 176.608 175.900 0.044 0.000 1.171 161 Y CA -0.133 58.019 58.100 0.086 0.000 1.238 161 Y CB 0.279 38.811 38.460 0.120 0.000 1.148 161 Y HN 0.153 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.487 120.400 0.145 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.086 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543