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 1z7q_1_K DATA FIRST_RESID 1 DATA SEQUENCE MDIILGIRVQ DSVILASSKA VTRGISVLKD SDDKTRQLSP HTLMSFAGEA DATA SEQUENCE GDTVQFAEYI QANIQLYSIR EDYELSPQAV SSFVRQELAK SIRSRRPYQV DATA SEQUENCE NVLIGGYDKK KNKPELYQID YLGTKVELPY GAHGYSGFYT FSLLDHHYRP DATA SEQUENCE DMTTEEGLDL LKLCVQELEK RMPMDFKGVI VKIVDKDGIR QVDDFQAQ 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 0.000 176.365 176.300 0.108 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 D N 1.461 121.914 120.400 0.087 0.000 2.411 2 D HA 0.496 5.136 4.640 -0.000 0.000 0.251 2 D C -0.731 175.587 176.300 0.031 0.000 1.201 2 D CA -0.044 53.997 54.000 0.067 0.000 0.996 2 D CB 1.043 41.887 40.800 0.073 0.000 1.101 2 D HN 0.414 nan 8.370 nan 0.000 0.504 3 I N 1.207 121.758 120.570 -0.031 0.000 2.336 3 I HA 0.208 4.378 4.170 -0.000 0.000 0.292 3 I C -0.418 175.667 176.117 -0.053 0.000 0.991 3 I CA -0.493 60.746 61.300 -0.102 0.000 1.227 3 I CB 1.197 39.000 38.000 -0.328 0.000 1.366 3 I HN 0.016 nan 8.210 nan 0.000 0.466 4 I N 8.039 128.604 120.570 -0.008 0.000 2.517 4 I HA 0.412 4.582 4.170 -0.000 0.000 0.280 4 I C -0.392 175.740 176.117 0.024 0.000 1.061 4 I CA -0.214 61.104 61.300 0.029 0.000 1.091 4 I CB 1.302 39.377 38.000 0.125 0.000 1.205 4 I HN 0.399 nan 8.210 nan 0.000 0.459 5 L N 4.492 125.719 121.223 0.005 0.000 2.319 5 L HA 1.006 5.345 4.340 -0.000 0.000 0.267 5 L C 0.275 177.171 176.870 0.044 0.000 1.011 5 L CA -0.709 54.148 54.840 0.028 0.000 0.818 5 L CB 2.604 44.669 42.059 0.009 0.000 1.316 5 L HN 0.648 nan 8.230 nan 0.000 0.432 6 G N 1.499 110.341 108.800 0.070 0.000 2.733 6 G HA2 0.577 4.537 3.960 -0.000 0.000 0.297 6 G HA3 0.577 4.537 3.960 -0.000 0.000 0.297 6 G C -2.056 172.901 174.900 0.094 0.000 1.452 6 G CA -0.353 44.790 45.100 0.072 0.000 0.940 6 G HN 0.656 nan 8.290 nan 0.000 0.547 7 I N 0.891 121.521 120.570 0.100 0.000 2.644 7 I HA 0.756 4.926 4.170 -0.000 0.000 0.291 7 I C -0.736 175.462 176.117 0.134 0.000 1.180 7 I CA -1.219 60.157 61.300 0.128 0.000 1.040 7 I CB 2.138 40.227 38.000 0.149 0.000 1.255 7 I HN 0.683 nan 8.210 nan 0.000 0.422 8 R N 7.145 127.724 120.500 0.132 0.000 2.312 8 R HA 0.731 5.071 4.340 -0.000 0.000 0.311 8 R C -0.899 175.556 176.300 0.258 0.000 1.004 8 R CA -0.408 55.775 56.100 0.138 0.000 0.902 8 R CB 1.630 31.962 30.300 0.054 0.000 1.073 8 R HN 0.636 nan 8.270 nan 0.000 0.457 9 V N 1.215 121.243 119.914 0.190 0.000 5.546 9 V HA 0.322 4.442 4.120 -0.000 0.000 0.279 9 V C 1.241 177.396 176.094 0.102 0.000 1.521 9 V CA -0.264 62.136 62.300 0.166 0.000 0.732 9 V CB 0.122 32.019 31.823 0.122 0.000 1.397 9 V HN 0.798 nan 8.190 nan 0.000 0.420 10 Q N 1.225 121.064 119.800 0.064 0.000 1.967 10 Q HA -0.091 4.249 4.340 -0.000 0.000 0.202 10 Q C 0.388 176.436 176.000 0.080 0.000 0.985 10 Q CA 2.731 58.564 55.803 0.050 0.000 0.839 10 Q CB -0.487 28.272 28.738 0.035 0.000 0.906 10 Q HN 0.911 nan 8.270 nan 0.000 0.423 11 D N -0.370 120.100 120.400 0.117 0.000 2.772 11 D HA 0.395 5.035 4.640 -0.000 0.000 0.326 11 D C -1.556 174.913 176.300 0.283 0.000 1.207 11 D CA 0.160 54.285 54.000 0.209 0.000 0.777 11 D CB 0.892 41.824 40.800 0.219 0.000 1.169 11 D HN 0.304 nan 8.370 nan 0.000 0.506 12 S N -1.716 114.119 115.700 0.226 0.000 2.707 12 S HA 0.437 4.907 4.470 -0.000 0.000 0.270 12 S C -1.558 173.137 174.600 0.158 0.000 1.031 12 S CA -0.986 57.351 58.200 0.227 0.000 0.866 12 S CB 0.784 64.080 63.200 0.161 0.000 1.114 12 S HN -0.053 nan 8.310 nan 0.000 0.465 13 V N 1.323 121.326 119.914 0.147 0.000 2.769 13 V HA 0.676 4.796 4.120 -0.000 0.000 0.312 13 V C -0.531 175.627 176.094 0.107 0.000 1.061 13 V CA -0.726 61.642 62.300 0.114 0.000 0.931 13 V CB 1.678 33.559 31.823 0.097 0.000 1.010 13 V HN 0.889 nan 8.190 nan 0.000 0.433 14 I N 4.136 124.767 120.570 0.102 0.000 2.509 14 I HA 0.517 4.687 4.170 -0.000 0.000 0.293 14 I C -1.026 175.140 176.117 0.081 0.000 1.020 14 I CA -0.534 60.824 61.300 0.096 0.000 1.088 14 I CB 1.925 39.992 38.000 0.113 0.000 1.267 14 I HN 0.303 nan 8.210 nan 0.000 0.430 15 L N 5.684 126.946 121.223 0.065 0.000 2.381 15 L HA 0.737 5.077 4.340 -0.000 0.000 0.274 15 L C -0.312 176.570 176.870 0.020 0.000 0.988 15 L CA -0.657 54.209 54.840 0.043 0.000 0.824 15 L CB 1.921 43.999 42.059 0.033 0.000 1.263 15 L HN 0.613 nan 8.230 nan 0.000 0.410 16 A N 2.193 125.014 122.820 0.002 0.000 2.330 16 A HA 0.881 5.201 4.320 -0.000 0.000 0.327 16 A C -0.494 177.056 177.584 -0.056 0.000 1.155 16 A CA -0.447 51.566 52.037 -0.040 0.000 0.803 16 A CB 1.324 20.289 19.000 -0.058 0.000 1.208 16 A HN 0.612 nan 8.150 nan 0.000 0.477 17 S N 1.104 116.761 115.700 -0.071 0.000 2.653 17 S HA 0.392 4.862 4.470 -0.000 0.000 0.268 17 S C -0.146 174.425 174.600 -0.048 0.000 1.153 17 S CA -0.258 57.900 58.200 -0.070 0.000 1.036 17 S CB 1.122 64.267 63.200 -0.091 0.000 1.103 17 S HN 1.631 nan 8.310 nan 0.000 0.466 18 S N 2.760 118.440 115.700 -0.035 0.000 2.542 18 S HA 0.015 4.485 4.470 -0.000 0.000 0.287 18 S C 0.715 175.351 174.600 0.061 0.000 1.315 18 S CA 0.195 58.437 58.200 0.070 0.000 1.037 18 S CB 0.361 63.623 63.200 0.104 0.000 0.822 18 S HN 0.730 nan 8.310 nan 0.000 0.513 19 K N 1.479 121.930 120.400 0.087 0.000 2.352 19 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 19 K C 0.954 177.584 176.600 0.050 0.000 1.038 19 K CA 0.479 56.795 56.287 0.048 0.000 1.023 19 K CB 0.102 32.621 32.500 0.030 0.000 0.840 19 K HN 0.742 nan 8.250 nan 0.000 0.519 20 A N 1.430 124.292 122.820 0.070 0.000 2.366 20 A HA 0.397 4.717 4.320 -0.000 0.000 0.249 20 A C -0.255 177.365 177.584 0.060 0.000 1.084 20 A CA -0.158 51.912 52.037 0.056 0.000 0.794 20 A CB 0.687 19.721 19.000 0.056 0.000 1.034 20 A HN -0.020 nan 8.150 nan 0.000 0.491 21 V N 1.541 121.485 119.914 0.050 0.000 2.569 21 V HA 0.510 4.630 4.120 -0.000 0.000 0.301 21 V C -0.439 175.680 176.094 0.042 0.000 1.044 21 V CA -0.312 62.019 62.300 0.052 0.000 0.874 21 V CB 2.017 33.872 31.823 0.053 0.000 1.002 21 V HN 1.074 nan 8.190 nan 0.000 0.424 22 T N 2.919 117.499 114.554 0.043 0.000 2.812 22 T HA 0.611 4.961 4.350 -0.000 0.000 0.282 22 T C -0.466 174.252 174.700 0.029 0.000 0.990 22 T CA -0.908 61.212 62.100 0.033 0.000 0.960 22 T CB 1.914 70.801 68.868 0.033 0.000 0.948 22 T HN 0.339 nan 8.240 nan 0.000 0.438 23 R N 2.276 122.789 120.500 0.022 0.000 2.332 23 R HA 0.574 4.914 4.340 -0.000 0.000 0.306 23 R C 1.254 177.562 176.300 0.013 0.000 1.117 23 R CA 0.348 56.459 56.100 0.018 0.000 1.108 23 R CB 0.390 30.700 30.300 0.017 0.000 1.126 23 R HN 1.172 nan 8.270 nan 0.000 0.548 24 G N 3.113 111.921 108.800 0.013 0.000 2.687 24 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.303 24 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.303 24 G C 0.882 175.787 174.900 0.008 0.000 1.209 24 G CA 0.416 45.521 45.100 0.009 0.000 0.968 24 G HN 0.539 nan 8.290 nan 0.000 0.549 25 I N 1.146 121.719 120.570 0.005 0.000 2.480 25 I HA 0.236 4.405 4.170 -0.000 0.000 0.251 25 I C 1.317 177.435 176.117 0.003 0.000 1.124 25 I CA 1.549 62.851 61.300 0.003 0.000 1.444 25 I CB -0.068 37.932 38.000 0.001 0.000 1.098 25 I HN 0.386 nan 8.210 nan 0.000 0.428 26 S N -0.259 115.444 115.700 0.005 0.000 2.745 26 S HA 0.466 4.936 4.470 -0.000 0.000 0.292 26 S C -0.432 174.173 174.600 0.008 0.000 1.133 26 S CA -0.586 57.617 58.200 0.005 0.000 0.998 26 S CB 2.233 65.435 63.200 0.004 0.000 1.087 26 S HN -0.038 nan 8.310 nan 0.000 0.551 27 V N 2.790 122.708 119.914 0.007 0.000 2.284 27 V HA 0.195 4.315 4.120 -0.000 0.000 0.274 27 V C 0.000 176.101 176.094 0.011 0.000 1.023 27 V CA -0.337 61.969 62.300 0.010 0.000 0.808 27 V CB 0.677 32.503 31.823 0.004 0.000 1.035 27 V HN 0.654 nan 8.190 nan 0.000 0.445 28 L N 2.866 124.099 121.223 0.016 0.000 2.549 28 L HA 0.203 4.543 4.340 -0.000 0.000 0.229 28 L C 0.904 177.785 176.870 0.018 0.000 1.158 28 L CA 1.261 56.111 54.840 0.017 0.000 0.842 28 L CB -0.894 41.177 42.059 0.020 0.000 0.952 28 L HN 0.595 nan 8.230 nan 0.000 0.452 29 K N -0.273 120.139 120.400 0.019 0.000 2.610 29 K HA 0.196 4.516 4.320 -0.000 0.000 0.267 29 K C -1.582 175.030 176.600 0.019 0.000 0.943 29 K CA -0.302 55.997 56.287 0.020 0.000 0.862 29 K CB 1.372 33.888 32.500 0.027 0.000 1.376 29 K HN -0.012 nan 8.250 nan 0.000 0.412 30 D N 0.670 121.078 120.400 0.014 0.000 2.895 30 D HA 0.121 4.761 4.640 -0.000 0.000 0.350 30 D C -0.671 175.635 176.300 0.011 0.000 1.389 30 D CA -0.327 53.679 54.000 0.010 0.000 0.812 30 D CB 0.480 41.277 40.800 -0.005 0.000 1.164 30 D HN 0.336 nan 8.370 nan 0.000 0.455 31 S N -1.285 114.426 115.700 0.018 0.000 2.589 31 S HA 0.199 4.669 4.470 -0.000 0.000 0.210 31 S C -1.090 173.523 174.600 0.022 0.000 0.803 31 S CA -0.901 57.309 58.200 0.017 0.000 1.061 31 S CB -0.243 62.966 63.200 0.015 0.000 1.637 31 S HN 0.041 nan 8.310 nan 0.000 0.462 32 D N 1.668 122.084 120.400 0.026 0.000 2.175 32 D HA 0.489 5.129 4.640 -0.000 0.000 0.248 32 D C -1.057 175.250 176.300 0.012 0.000 1.047 32 D CA 0.164 54.182 54.000 0.031 0.000 0.883 32 D CB 1.413 42.241 40.800 0.046 0.000 1.180 32 D HN 0.229 nan 8.370 nan 0.000 0.438 33 D N 2.459 122.864 120.400 0.009 0.000 2.427 33 D HA 0.141 4.781 4.640 -0.000 0.000 0.226 33 D C 0.017 176.269 176.300 -0.081 0.000 1.076 33 D CA -0.464 53.520 54.000 -0.027 0.000 0.849 33 D CB 0.870 41.667 40.800 -0.005 0.000 1.052 33 D HN 0.211 nan 8.370 nan 0.000 0.515 34 K N 2.169 122.449 120.400 -0.201 0.000 2.522 34 K HA 0.096 4.416 4.320 -0.000 0.000 0.194 34 K C 0.421 176.493 176.600 -0.881 0.000 1.026 34 K CA 0.060 56.012 56.287 -0.558 0.000 1.119 34 K CB -0.032 32.191 32.500 -0.461 0.000 0.856 34 K HN 0.337 nan 8.250 nan 0.000 0.513 35 T N 1.043 115.370 114.554 -0.378 0.000 2.897 35 T HA 0.479 4.829 4.350 -0.000 0.000 0.278 35 T C -0.397 174.283 174.700 -0.034 0.000 0.981 35 T CA -0.615 61.349 62.100 -0.226 0.000 0.973 35 T CB 1.450 70.261 68.868 -0.095 0.000 1.092 35 T HN 0.084 nan 8.240 nan 0.000 0.543 36 R N 1.431 121.966 120.500 0.059 0.000 3.072 36 R HA 0.106 4.446 4.340 -0.000 0.000 0.293 36 R C -1.227 175.122 176.300 0.081 0.000 1.210 36 R CA -0.339 55.837 56.100 0.127 0.000 1.121 36 R CB 0.718 31.184 30.300 0.278 0.000 1.286 36 R HN 0.712 nan 8.270 nan 0.000 0.393 37 Q N 5.456 125.283 119.800 0.046 0.000 2.281 37 Q HA 0.092 4.431 4.340 -0.000 0.000 0.267 37 Q C -0.099 175.910 176.000 0.015 0.000 1.053 37 Q CA 0.018 55.837 55.803 0.027 0.000 0.905 37 Q CB 0.836 29.579 28.738 0.009 0.000 1.195 37 Q HN 0.788 nan 8.270 nan 0.000 0.398 38 L N 2.762 123.992 121.223 0.012 0.000 2.179 38 L HA 0.049 4.389 4.340 -0.000 0.000 0.208 38 L C 0.840 177.699 176.870 -0.018 0.000 1.096 38 L CA 0.579 55.410 54.840 -0.016 0.000 0.779 38 L CB -0.230 41.814 42.059 -0.025 0.000 0.922 38 L HN 0.773 nan 8.230 nan 0.000 0.443 39 S N -3.587 112.112 115.700 -0.001 0.000 2.615 39 S HA 0.312 4.782 4.470 -0.000 0.000 0.268 39 S C -2.412 172.184 174.600 -0.006 0.000 1.146 39 S CA -0.974 57.228 58.200 0.004 0.000 0.818 39 S CB 1.130 64.343 63.200 0.022 0.000 1.111 39 S HN -0.266 nan 8.310 nan 0.000 0.465 40 P HA -0.190 nan 4.420 nan 0.000 0.219 40 P C 0.299 177.387 177.300 -0.354 0.000 1.153 40 P CA 1.984 64.971 63.100 -0.189 0.000 0.865 40 P CB -0.443 31.157 31.700 -0.167 0.000 0.788 41 H N -2.475 116.611 119.070 0.027 0.000 2.567 41 H HA 0.359 4.915 4.556 -0.000 0.000 0.267 41 H C -0.288 175.087 175.328 0.079 0.000 1.148 41 H CA -0.151 55.935 56.048 0.064 0.000 1.031 41 H CB 0.102 29.925 29.762 0.103 0.000 1.691 41 H HN -0.039 nan 8.280 nan 0.000 0.588 42 T N 1.383 116.015 114.554 0.130 0.000 2.881 42 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 42 T C -1.108 173.636 174.700 0.073 0.000 1.000 42 T CA -0.584 61.580 62.100 0.105 0.000 0.978 42 T CB 2.029 70.941 68.868 0.073 0.000 0.997 42 T HN 0.022 nan 8.240 nan 0.000 0.443 43 L N 3.116 124.389 121.223 0.083 0.000 2.381 43 L HA 0.824 5.164 4.340 -0.000 0.000 0.268 43 L C -1.165 175.755 176.870 0.084 0.000 0.997 43 L CA -0.821 54.059 54.840 0.068 0.000 0.818 43 L CB 2.001 44.097 42.059 0.061 0.000 1.310 43 L HN 0.776 nan 8.230 nan 0.000 0.416 44 M N 3.860 123.511 119.600 0.086 0.000 2.165 44 M HA 0.489 4.969 4.480 -0.000 0.000 0.283 44 M C -1.085 175.281 176.300 0.111 0.000 0.978 44 M CA -0.332 55.042 55.300 0.123 0.000 0.948 44 M CB 1.674 34.366 32.600 0.154 0.000 1.599 44 M HN 0.784 nan 8.290 nan 0.000 0.450 45 S N 3.869 119.607 115.700 0.063 0.000 2.646 45 S HA 0.890 5.360 4.470 -0.000 0.000 0.276 45 S C -0.646 173.977 174.600 0.040 0.000 1.222 45 S CA -0.517 57.623 58.200 -0.099 0.000 1.014 45 S CB 1.143 64.300 63.200 -0.072 0.000 0.991 45 S HN 0.624 nan 8.310 nan 0.000 0.533 46 F N -2.441 117.579 119.950 0.117 0.000 2.686 46 F HA 0.940 5.467 4.527 -0.000 0.000 0.311 46 F C -0.794 175.064 175.800 0.097 0.000 1.128 46 F CA -1.267 56.808 58.000 0.125 0.000 0.946 46 F CB 1.225 40.313 39.000 0.147 0.000 1.336 46 F HN 0.953 nan 8.300 nan 0.000 0.457 47 A N 0.551 123.600 122.820 0.382 0.000 2.547 47 A HA 0.847 5.167 4.320 -0.000 0.000 0.298 47 A C -0.584 177.086 177.584 0.144 0.000 1.062 47 A CA 0.077 52.259 52.037 0.241 0.000 0.748 47 A CB 0.936 20.020 19.000 0.141 0.000 1.288 47 A HN 2.303 nan 8.150 nan 0.000 0.396 48 G N 0.366 109.235 108.800 0.114 0.000 2.539 48 G HA2 0.488 4.448 3.960 -0.000 0.000 0.138 48 G HA3 0.488 4.448 3.960 -0.000 0.000 0.138 48 G C -1.079 173.829 174.900 0.013 0.000 1.148 48 G CA -0.014 45.101 45.100 0.026 0.000 1.057 48 G HN 0.919 nan 8.290 nan 0.000 0.511 49 E N 0.958 121.142 120.200 -0.028 0.000 2.338 49 E HA 0.592 4.942 4.350 -0.000 0.000 0.272 49 E C 1.426 178.028 176.600 0.003 0.000 1.029 49 E CA 0.814 57.196 56.400 -0.030 0.000 0.872 49 E CB 1.177 30.834 29.700 -0.073 0.000 1.015 49 E HN 0.965 nan 8.360 nan 0.000 0.417 50 A N 4.184 127.009 122.820 0.009 0.000 1.883 50 A HA -0.324 3.996 4.320 -0.000 0.000 0.226 50 A C 1.931 179.528 177.584 0.023 0.000 1.512 50 A CA 2.843 54.893 52.037 0.022 0.000 0.738 50 A CB -1.682 17.326 19.000 0.012 0.000 0.848 50 A HN 0.775 nan 8.150 nan 0.000 0.477 51 G N -1.639 107.164 108.800 0.005 0.000 2.396 51 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.214 51 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.214 51 G C 1.088 175.999 174.900 0.019 0.000 1.166 51 G CA 1.162 46.266 45.100 0.007 0.000 0.793 51 G HN 0.489 nan 8.290 nan 0.000 0.533 52 D N 0.355 120.763 120.400 0.012 0.000 2.133 52 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 52 D C 2.466 178.832 176.300 0.110 0.000 0.997 52 D CA 1.531 55.574 54.000 0.072 0.000 0.840 52 D CB -0.799 40.017 40.800 0.027 0.000 0.947 52 D HN 0.253 nan 8.370 nan 0.000 0.452 53 T N 0.349 114.920 114.554 0.029 0.000 2.536 53 T HA -0.226 4.124 4.350 -0.000 0.000 0.263 53 T C 1.969 176.479 174.700 -0.317 0.000 1.115 53 T CA 2.948 65.009 62.100 -0.066 0.000 1.180 53 T CB -0.407 68.481 68.868 0.032 0.000 0.864 53 T HN 0.098 nan 8.240 nan 0.000 0.419 54 V N -0.498 119.272 119.914 -0.241 0.000 3.506 54 V HA 0.192 4.312 4.120 -0.000 0.000 0.263 54 V C 2.322 178.360 176.094 -0.092 0.000 1.203 54 V CA 0.784 62.905 62.300 -0.298 0.000 1.133 54 V CB -0.428 31.345 31.823 -0.083 0.000 0.802 54 V HN 0.319 nan 8.190 nan 0.000 0.459 55 Q N 0.167 119.982 119.800 0.026 0.000 2.079 55 Q HA -0.108 4.231 4.340 -0.000 0.000 0.200 55 Q C 1.994 178.090 176.000 0.160 0.000 0.974 55 Q CA 2.225 58.093 55.803 0.108 0.000 0.840 55 Q CB -0.461 28.373 28.738 0.160 0.000 0.898 55 Q HN 0.777 nan 8.270 nan 0.000 0.430 56 F N 1.055 121.008 119.950 0.004 0.000 2.084 56 F HA -0.145 4.382 4.527 -0.000 0.000 0.296 56 F C 2.142 177.903 175.800 -0.065 0.000 1.111 56 F CA 1.384 59.325 58.000 -0.099 0.000 1.224 56 F CB -0.689 38.157 39.000 -0.256 0.000 0.991 56 F HN 0.043 nan 8.300 nan 0.000 0.471 57 A N 0.457 123.083 122.820 -0.324 0.000 1.869 57 A HA -0.294 4.025 4.320 -0.000 0.000 0.218 57 A C 2.154 179.612 177.584 -0.210 0.000 1.203 57 A CA 2.286 54.099 52.037 -0.374 0.000 0.638 57 A CB -1.232 17.477 19.000 -0.485 0.000 0.831 57 A HN 0.596 nan 8.150 nan 0.000 0.450 58 E N -1.837 118.305 120.200 -0.097 0.000 2.085 58 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 58 E C 1.925 178.522 176.600 -0.007 0.000 0.994 58 E CA 1.549 57.937 56.400 -0.020 0.000 0.801 58 E CB -0.392 29.325 29.700 0.027 0.000 0.743 58 E HN 0.778 nan 8.360 nan 0.000 0.453 59 Y N 1.753 121.979 120.300 -0.123 0.000 2.081 59 Y HA -0.279 4.271 4.550 -0.000 0.000 0.280 59 Y C 2.042 177.872 175.900 -0.116 0.000 1.163 59 Y CA 1.382 59.429 58.100 -0.090 0.000 1.135 59 Y CB -0.269 38.149 38.460 -0.070 0.000 0.970 59 Y HN -0.032 nan 8.280 nan 0.000 0.498 60 I N 0.901 121.233 120.570 -0.396 0.000 2.127 60 I HA -0.356 3.814 4.170 -0.000 0.000 0.241 60 I C 2.564 178.507 176.117 -0.291 0.000 1.075 60 I CA 2.004 63.065 61.300 -0.398 0.000 1.334 60 I CB -1.561 36.182 38.000 -0.428 0.000 1.040 60 I HN 0.446 nan 8.210 nan 0.000 0.405 61 Q N 0.741 120.420 119.800 -0.202 0.000 2.112 61 Q HA -0.238 4.102 4.340 -0.000 0.000 0.206 61 Q C 2.255 178.174 176.000 -0.134 0.000 0.987 61 Q CA 2.462 58.188 55.803 -0.129 0.000 0.858 61 Q CB -0.025 28.676 28.738 -0.061 0.000 0.905 61 Q HN 0.501 nan 8.270 nan 0.000 0.420 62 A N 0.563 123.302 122.820 -0.135 0.000 1.902 62 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 62 A C 1.727 179.219 177.584 -0.155 0.000 1.181 62 A CA 1.764 53.738 52.037 -0.104 0.000 0.623 62 A CB -0.731 18.239 19.000 -0.050 0.000 0.818 62 A HN 0.532 nan 8.150 nan 0.000 0.443 63 N N -0.103 118.430 118.700 -0.279 0.000 2.084 63 N HA -0.107 4.633 4.740 -0.000 0.000 0.190 63 N C 1.553 176.883 175.510 -0.300 0.000 1.030 63 N CA 1.610 54.472 53.050 -0.312 0.000 0.849 63 N CB -0.222 37.983 38.487 -0.471 0.000 1.012 63 N HN 0.352 nan 8.380 nan 0.000 0.423 64 I N 1.321 121.680 120.570 -0.351 0.000 2.127 64 I HA -0.279 3.891 4.170 -0.000 0.000 0.241 64 I C 2.122 178.181 176.117 -0.097 0.000 1.075 64 I CA 1.463 62.601 61.300 -0.271 0.000 1.334 64 I CB -1.398 36.460 38.000 -0.236 0.000 1.040 64 I HN 0.299 nan 8.210 nan 0.000 0.405 65 Q N -0.082 119.670 119.800 -0.080 0.000 2.112 65 Q HA -0.253 4.087 4.340 -0.000 0.000 0.206 65 Q C 2.242 178.240 176.000 -0.004 0.000 0.987 65 Q CA 1.693 57.480 55.803 -0.027 0.000 0.858 65 Q CB -0.371 28.349 28.738 -0.031 0.000 0.905 65 Q HN 0.376 nan 8.270 nan 0.000 0.420 66 L N -0.229 120.982 121.223 -0.020 0.000 1.990 66 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 66 L C 2.115 178.995 176.870 0.016 0.000 1.072 66 L CA 2.020 56.855 54.840 -0.008 0.000 0.755 66 L CB -1.109 40.939 42.059 -0.019 0.000 0.889 66 L HN 0.280 nan 8.230 nan 0.000 0.432 67 Y N 0.084 120.322 120.300 -0.104 0.000 2.165 67 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 67 Y C 2.644 178.517 175.900 -0.046 0.000 1.155 67 Y CA 2.046 60.093 58.100 -0.088 0.000 1.164 67 Y CB -0.593 37.783 38.460 -0.141 0.000 0.978 67 Y HN 0.313 nan 8.280 nan 0.000 0.513 68 S N 0.573 116.412 115.700 0.231 0.000 2.382 68 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 68 S C 2.054 176.680 174.600 0.044 0.000 1.027 68 S CA 1.575 59.873 58.200 0.164 0.000 0.991 68 S CB -0.664 62.606 63.200 0.117 0.000 0.823 68 S HN 0.689 nan 8.310 nan 0.000 0.469 69 I N 0.322 120.896 120.570 0.007 0.000 2.333 69 I HA -0.020 4.150 4.170 -0.000 0.000 0.246 69 I C 2.419 178.511 176.117 -0.042 0.000 1.106 69 I CA 1.147 62.440 61.300 -0.011 0.000 1.411 69 I CB -0.507 37.486 38.000 -0.011 0.000 1.082 69 I HN 0.108 nan 8.210 nan 0.000 0.420 70 R N 1.358 121.810 120.500 -0.081 0.000 2.094 70 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 70 R C 2.045 178.252 176.300 -0.155 0.000 1.137 70 R CA 2.224 58.249 56.100 -0.125 0.000 0.943 70 R CB -0.156 30.036 30.300 -0.179 0.000 0.850 70 R HN 0.393 nan 8.270 nan 0.000 0.433 71 E N -0.112 119.949 120.200 -0.232 0.000 2.318 71 E HA -0.084 4.266 4.350 -0.000 0.000 0.193 71 E C 0.433 177.027 176.600 -0.010 0.000 0.998 71 E CA 0.878 57.167 56.400 -0.185 0.000 0.859 71 E CB -0.151 29.344 29.700 -0.342 0.000 0.812 71 E HN 0.451 nan 8.360 nan 0.000 0.492 72 D N -1.640 118.766 120.400 0.011 0.000 3.046 72 D HA -0.259 4.381 4.640 -0.000 0.000 0.210 72 D C -0.719 175.648 176.300 0.112 0.000 1.124 72 D CA 0.844 54.873 54.000 0.048 0.000 0.986 72 D CB -1.412 39.408 40.800 0.034 0.000 1.118 72 D HN 0.295 nan 8.370 nan 0.000 0.416 73 Y N 0.666 120.977 120.300 0.018 0.000 2.509 73 Y HA 0.515 5.064 4.550 -0.000 0.000 0.341 73 Y C -0.225 175.747 175.900 0.119 0.000 1.038 73 Y CA -0.989 57.147 58.100 0.060 0.000 1.089 73 Y CB 1.464 39.962 38.460 0.064 0.000 1.241 73 Y HN -0.046 nan 8.280 nan 0.000 0.468 74 E N 5.430 125.545 120.200 -0.143 0.000 2.146 74 E HA 0.198 4.547 4.350 -0.000 0.000 0.282 74 E C -1.058 175.627 176.600 0.142 0.000 0.989 74 E CA -0.693 55.723 56.400 0.027 0.000 0.799 74 E CB 0.808 30.475 29.700 -0.054 0.000 1.088 74 E HN 0.609 nan 8.360 nan 0.000 0.397 75 L N 3.830 125.121 121.223 0.114 0.000 2.514 75 L HA 0.027 4.367 4.340 -0.000 0.000 0.280 75 L C 0.133 176.996 176.870 -0.013 0.000 1.223 75 L CA 0.752 55.569 54.840 -0.038 0.000 0.864 75 L CB 0.766 42.618 42.059 -0.346 0.000 1.118 75 L HN 0.653 nan 8.230 nan 0.000 0.494 76 S N 4.350 120.049 115.700 -0.002 0.000 2.562 76 S HA 0.331 4.801 4.470 -0.000 0.000 0.275 76 S C -1.746 172.842 174.600 -0.019 0.000 1.281 76 S CA -1.178 57.027 58.200 0.010 0.000 1.045 76 S CB 1.220 64.439 63.200 0.032 0.000 0.962 76 S HN 0.504 nan 8.310 nan 0.000 0.503 77 P HA -0.277 nan 4.420 nan 0.000 0.222 77 P C 1.835 179.081 177.300 -0.091 0.000 1.159 77 P CA 1.493 64.627 63.100 0.057 0.000 0.920 77 P CB -0.000 31.804 31.700 0.173 0.000 0.793 78 Q N -0.354 119.401 119.800 -0.075 0.000 2.045 78 Q HA -0.207 4.133 4.340 -0.000 0.000 0.206 78 Q C 2.120 177.955 176.000 -0.275 0.000 0.991 78 Q CA 2.658 58.300 55.803 -0.268 0.000 0.851 78 Q CB -1.272 27.450 28.738 -0.027 0.000 0.911 78 Q HN 0.183 nan 8.270 nan 0.000 0.418 79 A N -0.263 122.469 122.820 -0.146 0.000 1.969 79 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 79 A C 2.408 179.915 177.584 -0.129 0.000 1.169 79 A CA 1.400 53.361 52.037 -0.126 0.000 0.635 79 A CB -0.507 18.425 19.000 -0.112 0.000 0.810 79 A HN 0.258 nan 8.150 nan 0.000 0.445 80 V N 0.845 120.672 119.914 -0.144 0.000 2.307 80 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 80 V C 2.998 179.065 176.094 -0.045 0.000 1.045 80 V CA 2.350 64.584 62.300 -0.110 0.000 1.024 80 V CB -0.768 30.999 31.823 -0.094 0.000 0.651 80 V HN 0.807 nan 8.190 nan 0.000 0.449 81 S N -0.669 114.934 115.700 -0.161 0.000 2.423 81 S HA -0.151 4.319 4.470 -0.000 0.000 0.231 81 S C 2.024 176.555 174.600 -0.116 0.000 1.014 81 S CA 1.480 59.582 58.200 -0.164 0.000 0.965 81 S CB -0.364 62.562 63.200 -0.456 0.000 0.785 81 S HN 0.489 nan 8.310 nan 0.000 0.495 82 S N 1.485 117.102 115.700 -0.138 0.000 2.355 82 S HA 0.025 4.495 4.470 -0.000 0.000 0.222 82 S C 1.340 175.945 174.600 0.007 0.000 1.031 82 S CA 1.248 59.404 58.200 -0.073 0.000 0.993 82 S CB -0.680 62.475 63.200 -0.075 0.000 0.859 82 S HN 0.639 nan 8.310 nan 0.000 0.453 83 F N 2.647 122.536 119.950 -0.103 0.000 2.095 83 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 83 F C 2.127 177.910 175.800 -0.029 0.000 1.104 83 F CA 1.190 59.145 58.000 -0.075 0.000 1.232 83 F CB -0.594 38.336 39.000 -0.117 0.000 0.987 83 F HN -0.046 nan 8.300 nan 0.000 0.475 84 V N 1.364 121.328 119.914 0.084 0.000 2.255 84 V HA -0.337 3.783 4.120 -0.000 0.000 0.247 84 V C 2.674 178.769 176.094 0.002 0.000 1.051 84 V CA 2.411 64.745 62.300 0.057 0.000 1.018 84 V CB -0.821 31.098 31.823 0.160 0.000 0.641 84 V HN 0.369 nan 8.190 nan 0.000 0.445 85 R N -0.355 120.143 120.500 -0.005 0.000 2.127 85 R HA -0.264 4.076 4.340 -0.000 0.000 0.238 85 R C 2.343 178.603 176.300 -0.066 0.000 1.134 85 R CA 2.174 58.262 56.100 -0.020 0.000 0.975 85 R CB -0.168 30.121 30.300 -0.018 0.000 0.865 85 R HN 0.645 nan 8.270 nan 0.000 0.447 86 Q N 0.468 120.196 119.800 -0.119 0.000 2.020 86 Q HA -0.180 4.160 4.340 -0.000 0.000 0.202 86 Q C 1.739 177.648 176.000 -0.153 0.000 0.982 86 Q CA 1.868 57.586 55.803 -0.143 0.000 0.838 86 Q CB 0.043 28.663 28.738 -0.198 0.000 0.899 86 Q HN 0.255 nan 8.270 nan 0.000 0.423 87 E N 0.516 120.575 120.200 -0.235 0.000 2.012 87 E HA -0.206 4.143 4.350 -0.000 0.000 0.197 87 E C 2.204 178.768 176.600 -0.060 0.000 1.007 87 E CA 1.399 57.720 56.400 -0.131 0.000 0.816 87 E CB -0.731 28.920 29.700 -0.081 0.000 0.762 87 E HN 0.419 nan 8.360 nan 0.000 0.451 88 L N 0.818 122.001 121.223 -0.066 0.000 2.089 88 L HA -0.252 4.088 4.340 -0.000 0.000 0.213 88 L C 2.539 179.368 176.870 -0.069 0.000 1.079 88 L CA 1.370 56.136 54.840 -0.123 0.000 0.758 88 L CB -0.566 41.419 42.059 -0.124 0.000 0.891 88 L HN 0.107 nan 8.230 nan 0.000 0.433 89 A N -0.336 122.448 122.820 -0.061 0.000 1.902 89 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 89 A C 2.292 179.856 177.584 -0.033 0.000 1.181 89 A CA 1.517 53.523 52.037 -0.051 0.000 0.623 89 A CB -0.257 18.712 19.000 -0.051 0.000 0.818 89 A HN 0.214 nan 8.150 nan 0.000 0.443 90 K N 0.200 120.584 120.400 -0.027 0.000 2.155 90 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 90 K C 2.323 178.931 176.600 0.014 0.000 1.052 90 K CA 1.304 57.587 56.287 -0.007 0.000 0.948 90 K CB -0.953 31.546 32.500 -0.002 0.000 0.728 90 K HN 0.527 nan 8.250 nan 0.000 0.448 91 S N 1.555 117.272 115.700 0.029 0.000 2.359 91 S HA -0.178 4.292 4.470 -0.000 0.000 0.224 91 S C 1.990 176.620 174.600 0.050 0.000 1.035 91 S CA 0.995 59.243 58.200 0.081 0.000 1.018 91 S CB -0.241 63.038 63.200 0.131 0.000 0.876 91 S HN 0.167 nan 8.310 nan 0.000 0.448 92 I N 1.446 122.033 120.570 0.028 0.000 2.530 92 I HA 0.021 4.191 4.170 -0.000 0.000 0.257 92 I C 1.163 177.289 176.117 0.015 0.000 1.179 92 I CA 1.129 62.446 61.300 0.029 0.000 1.440 92 I CB -0.323 37.675 38.000 -0.004 0.000 1.087 92 I HN 0.258 nan 8.210 nan 0.000 0.440 93 R N 0.036 120.539 120.500 0.006 0.000 2.860 93 R HA 0.360 4.700 4.340 -0.000 0.000 0.282 93 R C -0.563 175.736 176.300 -0.001 0.000 1.408 93 R CA -0.070 56.030 56.100 0.000 0.000 1.636 93 R CB 0.465 30.763 30.300 -0.004 0.000 1.187 93 R HN 0.257 nan 8.270 nan 0.000 0.611 94 S N -1.568 114.129 115.700 -0.005 0.000 2.607 94 S HA 0.347 4.817 4.470 -0.000 0.000 0.273 94 S C 0.752 175.335 174.600 -0.029 0.000 1.148 94 S CA -1.137 57.055 58.200 -0.013 0.000 0.833 94 S CB 2.133 65.328 63.200 -0.008 0.000 1.130 94 S HN 0.359 nan 8.310 nan 0.000 0.470 95 R N 0.194 120.672 120.500 -0.037 0.000 2.165 95 R HA -0.079 4.261 4.340 -0.000 0.000 0.254 95 R C 0.547 176.811 176.300 -0.060 0.000 1.153 95 R CA 1.535 57.608 56.100 -0.045 0.000 0.971 95 R CB -0.073 30.198 30.300 -0.048 0.000 0.878 95 R HN 0.553 nan 8.270 nan 0.000 0.449 96 R N 0.058 120.506 120.500 -0.088 0.000 2.512 96 R HA 0.256 4.596 4.340 -0.000 0.000 0.291 96 R C -2.778 173.426 176.300 -0.160 0.000 1.097 96 R CA -1.618 54.412 56.100 -0.117 0.000 0.940 96 R CB 2.060 32.276 30.300 -0.140 0.000 1.198 96 R HN 0.011 nan 8.270 nan 0.000 0.429 97 P HA 0.209 nan 4.420 nan 0.000 0.282 97 P C -0.895 176.333 177.300 -0.120 0.000 1.249 97 P CA -0.383 62.675 63.100 -0.069 0.000 0.806 97 P CB 0.819 32.532 31.700 0.022 0.000 0.984 98 Y N 0.387 120.604 120.300 -0.139 0.000 2.425 98 Y HA 0.090 4.640 4.550 -0.000 0.000 0.331 98 Y C 1.504 177.289 175.900 -0.192 0.000 1.157 98 Y CA 0.365 58.349 58.100 -0.193 0.000 1.372 98 Y CB 0.552 38.802 38.460 -0.349 0.000 1.253 98 Y HN 0.252 nan 8.280 nan 0.000 0.536 99 Q N 3.498 123.256 119.800 -0.069 0.000 2.636 99 Q HA 0.408 4.748 4.340 -0.000 0.000 0.233 99 Q C -1.407 174.508 176.000 -0.141 0.000 1.143 99 Q CA -0.455 55.217 55.803 -0.218 0.000 0.969 99 Q CB 0.714 29.257 28.738 -0.324 0.000 1.185 99 Q HN 0.419 nan 8.270 nan 0.000 0.546 100 V N 1.157 121.021 119.914 -0.083 0.000 2.638 100 V HA 0.443 4.563 4.120 -0.000 0.000 0.306 100 V C -0.381 175.702 176.094 -0.018 0.000 1.052 100 V CA -1.144 61.126 62.300 -0.049 0.000 0.885 100 V CB 2.033 33.804 31.823 -0.087 0.000 0.999 100 V HN 0.526 nan 8.190 nan 0.000 0.424 101 N N 2.212 120.884 118.700 -0.046 0.000 2.417 101 N HA 0.819 5.559 4.740 -0.000 0.000 0.300 101 N C -0.526 174.952 175.510 -0.052 0.000 1.102 101 N CA -0.323 52.569 53.050 -0.263 0.000 0.886 101 N CB 2.625 40.661 38.487 -0.752 0.000 1.203 101 N HN 0.776 nan 8.380 nan 0.000 0.496 102 V N -1.419 118.560 119.914 0.108 0.000 3.181 102 V HA 0.690 4.810 4.120 -0.000 0.000 0.308 102 V C -1.121 175.239 176.094 0.444 0.000 1.214 102 V CA -0.907 61.604 62.300 0.351 0.000 1.053 102 V CB 2.318 34.348 31.823 0.345 0.000 1.069 102 V HN 0.413 nan 8.190 nan 0.000 0.441 103 L N 2.002 123.408 121.223 0.305 0.000 2.438 103 L HA 0.649 4.988 4.340 -0.000 0.000 0.270 103 L C -1.224 175.756 176.870 0.184 0.000 0.972 103 L CA -0.369 54.597 54.840 0.209 0.000 0.831 103 L CB 2.136 44.282 42.059 0.145 0.000 1.273 103 L HN 0.611 nan 8.230 nan 0.000 0.405 104 I N 2.033 122.716 120.570 0.188 0.000 2.436 104 I HA 0.571 4.741 4.170 -0.000 0.000 0.289 104 I C 0.066 176.292 176.117 0.181 0.000 1.010 104 I CA -0.404 61.005 61.300 0.183 0.000 1.098 104 I CB 2.204 40.323 38.000 0.199 0.000 1.266 104 I HN 0.655 nan 8.210 nan 0.000 0.434 105 G N 4.120 113.005 108.800 0.142 0.000 2.805 105 G HA2 0.656 4.616 3.960 -0.000 0.000 0.283 105 G HA3 0.656 4.616 3.960 -0.000 0.000 0.283 105 G C -0.652 174.328 174.900 0.134 0.000 1.508 105 G CA -0.459 44.714 45.100 0.123 0.000 1.042 105 G HN 0.788 nan 8.290 nan 0.000 0.543 106 G N 0.036 108.925 108.800 0.149 0.000 2.816 106 G HA2 0.577 4.537 3.960 -0.000 0.000 0.288 106 G HA3 0.577 4.537 3.960 -0.000 0.000 0.288 106 G C -1.892 173.114 174.900 0.176 0.000 1.334 106 G CA -1.008 44.194 45.100 0.171 0.000 0.978 106 G HN 0.519 nan 8.290 nan 0.000 0.493 107 Y N 0.555 120.920 120.300 0.109 0.000 2.328 107 Y HA 0.375 4.925 4.550 -0.000 0.000 0.333 107 Y C -0.391 175.509 175.900 -0.001 0.000 0.958 107 Y CA -0.966 57.172 58.100 0.063 0.000 1.167 107 Y CB 1.942 40.455 38.460 0.089 0.000 1.151 107 Y HN 0.403 nan 8.280 nan 0.000 0.470 108 D N 6.390 126.631 120.400 -0.265 0.000 2.508 108 D HA 0.037 4.677 4.640 -0.000 0.000 0.224 108 D C 0.588 176.843 176.300 -0.074 0.000 1.171 108 D CA 0.109 54.035 54.000 -0.124 0.000 1.006 108 D CB 0.687 41.415 40.800 -0.120 0.000 1.073 108 D HN 0.594 nan 8.370 nan 0.000 0.513 109 K N 1.781 122.200 120.400 0.033 0.000 2.442 109 K HA -0.179 4.141 4.320 -0.000 0.000 0.200 109 K C 1.496 178.111 176.600 0.025 0.000 1.045 109 K CA 0.582 56.904 56.287 0.058 0.000 0.937 109 K CB 0.267 32.695 32.500 -0.119 0.000 0.757 109 K HN 0.400 nan 8.250 nan 0.000 0.474 110 K N 0.633 121.036 120.400 0.006 0.000 2.137 110 K HA -0.033 4.287 4.320 -0.000 0.000 0.202 110 K C 1.405 178.012 176.600 0.012 0.000 1.052 110 K CA 0.916 57.217 56.287 0.023 0.000 0.961 110 K CB 0.268 32.795 32.500 0.046 0.000 0.741 110 K HN -0.085 nan 8.250 nan 0.000 0.452 111 K N -0.111 120.279 120.400 -0.018 0.000 2.360 111 K HA 0.169 4.489 4.320 -0.000 0.000 0.196 111 K C -0.290 176.285 176.600 -0.041 0.000 1.049 111 K CA 0.055 56.324 56.287 -0.030 0.000 1.049 111 K CB 0.733 33.204 32.500 -0.048 0.000 0.881 111 K HN 0.078 nan 8.250 nan 0.000 0.542 112 N N 1.438 120.109 118.700 -0.049 0.000 2.783 112 N HA -0.184 4.556 4.740 -0.000 0.000 0.247 112 N C -1.167 174.222 175.510 -0.202 0.000 1.089 112 N CA 0.973 54.038 53.050 0.024 0.000 0.690 112 N CB -1.058 37.498 38.487 0.114 0.000 0.991 112 N HN 0.247 nan 8.380 nan 0.000 0.552 113 K N 0.377 120.487 120.400 -0.482 0.000 2.427 113 K HA 0.445 4.765 4.320 -0.000 0.000 0.252 113 K C -2.524 173.705 176.600 -0.619 0.000 0.931 113 K CA -1.491 54.542 56.287 -0.425 0.000 0.793 113 K CB 2.885 35.267 32.500 -0.198 0.000 1.211 113 K HN -0.140 nan 8.250 nan 0.000 0.426 114 P HA 0.173 nan 4.420 nan 0.000 0.282 114 P C -1.251 175.962 177.300 -0.144 0.000 1.249 114 P CA -0.315 62.636 63.100 -0.247 0.000 0.806 114 P CB 1.146 32.834 31.700 -0.019 0.000 0.984 115 E N 1.323 121.466 120.200 -0.096 0.000 2.331 115 E HA 0.503 4.853 4.350 -0.000 0.000 0.275 115 E C -1.269 175.245 176.600 -0.143 0.000 0.895 115 E CA -0.957 55.354 56.400 -0.148 0.000 0.753 115 E CB 2.161 31.807 29.700 -0.090 0.000 1.216 115 E HN 0.234 nan 8.360 nan 0.000 0.434 116 L N 2.624 123.663 121.223 -0.306 0.000 2.404 116 L HA 0.447 4.787 4.340 -0.000 0.000 0.272 116 L C -2.056 174.591 176.870 -0.372 0.000 0.980 116 L CA -0.514 54.205 54.840 -0.203 0.000 0.836 116 L CB 0.636 42.633 42.059 -0.102 0.000 1.238 116 L HN 0.442 nan 8.230 nan 0.000 0.408 117 Y N 3.207 123.511 120.300 0.007 0.000 2.341 117 Y HA 0.561 5.111 4.550 -0.000 0.000 0.337 117 Y C 0.117 176.034 175.900 0.029 0.000 1.014 117 Y CA -0.256 57.850 58.100 0.009 0.000 1.111 117 Y CB 1.651 40.126 38.460 0.025 0.000 1.194 117 Y HN 0.571 nan 8.280 nan 0.000 0.462 118 Q N 4.616 124.493 119.800 0.128 0.000 2.333 118 Q HA 0.612 4.952 4.340 -0.000 0.000 0.265 118 Q C -1.633 174.472 176.000 0.176 0.000 0.989 118 Q CA -0.472 55.386 55.803 0.092 0.000 0.842 118 Q CB 1.022 29.718 28.738 -0.069 0.000 1.262 118 Q HN 0.789 nan 8.270 nan 0.000 0.451 119 I N 3.352 124.105 120.570 0.306 0.000 2.498 119 I HA 0.287 4.457 4.170 -0.000 0.000 0.290 119 I C -0.688 175.594 176.117 0.274 0.000 1.032 119 I CA -0.995 60.457 61.300 0.253 0.000 1.073 119 I CB 1.999 40.107 38.000 0.180 0.000 1.251 119 I HN 0.669 nan 8.210 nan 0.000 0.426 120 D N 3.638 124.133 120.400 0.159 0.000 2.326 120 D HA 0.129 4.768 4.640 -0.000 0.000 0.251 120 D C 0.820 177.084 176.300 -0.061 0.000 1.023 120 D CA -0.633 53.382 54.000 0.024 0.000 0.966 120 D CB 0.671 41.496 40.800 0.043 0.000 1.156 120 D HN 0.614 nan 8.370 nan 0.000 0.494 121 Y N -0.103 120.132 120.300 -0.108 0.000 2.425 121 Y HA -0.096 4.454 4.550 -0.000 0.000 0.285 121 Y C 1.122 176.972 175.900 -0.084 0.000 1.170 121 Y CA 0.993 59.023 58.100 -0.117 0.000 1.304 121 Y CB -0.565 37.825 38.460 -0.117 0.000 0.972 121 Y HN 0.333 nan 8.280 nan 0.000 0.558 122 L N 0.247 121.056 121.223 -0.690 0.000 2.492 122 L HA 0.217 4.557 4.340 -0.000 0.000 0.223 122 L C 1.806 178.545 176.870 -0.219 0.000 1.132 122 L CA 0.861 55.403 54.840 -0.497 0.000 0.850 122 L CB -0.418 41.325 42.059 -0.525 0.000 0.966 122 L HN 0.646 nan 8.230 nan 0.000 0.454 123 G N -0.140 108.567 108.800 -0.155 0.000 2.148 123 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.203 123 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.203 123 G C 0.241 175.106 174.900 -0.058 0.000 0.993 123 G CA -0.044 45.006 45.100 -0.083 0.000 0.661 123 G HN 0.216 nan 8.290 nan 0.000 0.518 124 T N 1.562 116.076 114.554 -0.066 0.000 2.738 124 T HA 0.473 4.823 4.350 -0.000 0.000 0.294 124 T C 0.211 174.922 174.700 0.018 0.000 0.914 124 T CA 0.394 62.475 62.100 -0.032 0.000 1.052 124 T CB 1.441 70.282 68.868 -0.045 0.000 0.897 124 T HN 0.545 nan 8.240 nan 0.000 0.522 125 K N 2.682 123.097 120.400 0.026 0.000 2.259 125 K HA 0.776 5.096 4.320 -0.000 0.000 0.249 125 K C -1.565 175.072 176.600 0.062 0.000 0.942 125 K CA -0.809 55.516 56.287 0.064 0.000 0.816 125 K CB 1.912 34.449 32.500 0.061 0.000 1.155 125 K HN 0.383 nan 8.250 nan 0.000 0.428 126 V N 2.152 122.117 119.914 0.086 0.000 3.000 126 V HA 0.232 4.352 4.120 -0.000 0.000 0.300 126 V C -1.671 174.444 176.094 0.035 0.000 1.251 126 V CA -0.752 61.575 62.300 0.045 0.000 0.972 126 V CB 2.021 33.833 31.823 -0.018 0.000 1.065 126 V HN 0.951 nan 8.190 nan 0.000 0.431 127 E N 5.500 125.686 120.200 -0.023 0.000 2.229 127 E HA 0.578 4.928 4.350 -0.000 0.000 0.283 127 E C -1.538 174.914 176.600 -0.248 0.000 1.030 127 E CA -0.058 56.203 56.400 -0.231 0.000 0.836 127 E CB 1.123 30.670 29.700 -0.254 0.000 1.068 127 E HN 0.653 nan 8.360 nan 0.000 0.401 128 L N 5.440 126.484 121.223 -0.299 0.000 2.341 128 L HA 0.466 4.806 4.340 -0.000 0.000 0.254 128 L C -1.720 174.934 176.870 -0.360 0.000 1.040 128 L CA -1.857 52.779 54.840 -0.340 0.000 0.837 128 L CB 2.653 44.496 42.059 -0.360 0.000 1.425 128 L HN 0.330 nan 8.230 nan 0.000 0.414 129 P HA -0.015 nan 4.420 nan 0.000 0.230 129 P C -0.987 176.087 177.300 -0.378 0.000 1.168 129 P CA 1.019 63.846 63.100 -0.455 0.000 0.793 129 P CB 0.336 31.639 31.700 -0.661 0.000 0.851 130 Y N -3.231 116.852 120.300 -0.362 0.000 2.573 130 Y HA 0.733 5.283 4.550 -0.000 0.000 0.328 130 Y C -0.615 175.158 175.900 -0.211 0.000 1.170 130 Y CA -1.491 56.451 58.100 -0.263 0.000 1.078 130 Y CB 0.491 38.764 38.460 -0.311 0.000 1.341 130 Y HN 0.011 nan 8.280 nan 0.000 0.459 131 G N 0.227 109.114 108.800 0.145 0.000 2.687 131 G HA2 0.963 4.923 3.960 -0.000 0.000 0.291 131 G HA3 0.963 4.923 3.960 -0.000 0.000 0.291 131 G C -1.926 173.109 174.900 0.224 0.000 1.420 131 G CA -0.616 44.574 45.100 0.150 0.000 0.796 131 G HN 1.627 nan 8.290 nan 0.000 0.485 132 A N -0.455 122.465 122.820 0.166 0.000 2.599 132 A HA 0.714 5.034 4.320 -0.000 0.000 0.294 132 A C -1.717 175.809 177.584 -0.097 0.000 1.055 132 A CA -0.670 51.380 52.037 0.023 0.000 0.683 132 A CB 1.293 20.287 19.000 -0.009 0.000 1.278 132 A HN 0.781 nan 8.150 nan 0.000 0.412 133 H N 0.090 119.188 119.070 0.047 0.000 2.573 133 H HA 0.706 5.262 4.556 -0.000 0.000 0.351 133 H C 1.035 176.370 175.328 0.011 0.000 1.163 133 H CA 0.774 56.847 56.048 0.042 0.000 1.205 133 H CB 1.676 31.481 29.762 0.070 0.000 1.605 133 H HN 1.939 nan 8.280 nan 0.000 0.525 134 G N 1.025 109.918 108.800 0.155 0.000 2.552 134 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.265 134 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.265 134 G C 0.407 175.314 174.900 0.012 0.000 1.234 134 G CA 0.578 45.678 45.100 -0.001 0.000 0.944 134 G HN 0.616 nan 8.290 nan 0.000 0.568 135 Y N 1.872 122.262 120.300 0.150 0.000 2.574 135 Y HA 0.017 4.567 4.550 -0.000 0.000 0.294 135 Y C 3.225 179.236 175.900 0.185 0.000 1.142 135 Y CA 1.622 59.811 58.100 0.148 0.000 1.314 135 Y CB -0.325 38.140 38.460 0.009 0.000 0.991 135 Y HN 0.411 nan 8.280 nan 0.000 0.555 136 S N -0.481 115.355 115.700 0.225 0.000 2.420 136 S HA -0.245 4.225 4.470 -0.000 0.000 0.237 136 S C 2.440 176.997 174.600 -0.071 0.000 1.023 136 S CA 1.205 59.472 58.200 0.111 0.000 0.991 136 S CB -0.885 62.323 63.200 0.013 0.000 0.792 136 S HN 0.653 nan 8.310 nan 0.000 0.488 137 G N 1.093 109.698 108.800 -0.326 0.000 2.394 137 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.215 137 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.215 137 G C 1.028 175.487 174.900 -0.734 0.000 1.165 137 G CA 0.445 44.871 45.100 -1.125 0.000 0.784 137 G HN 0.516 nan 8.290 nan 0.000 0.535 138 F N 0.174 119.836 119.950 -0.480 0.000 2.192 138 F HA -0.038 4.489 4.527 -0.000 0.000 0.301 138 F C 2.204 177.806 175.800 -0.330 0.000 1.079 138 F CA 0.688 58.452 58.000 -0.392 0.000 1.303 138 F CB -0.713 37.998 39.000 -0.482 0.000 1.024 138 F HN 0.164 nan 8.300 nan 0.000 0.494 139 Y N -0.490 119.876 120.300 0.110 0.000 2.517 139 Y HA -0.004 4.545 4.550 -0.000 0.000 0.281 139 Y C 2.337 178.252 175.900 0.025 0.000 1.125 139 Y CA 1.008 59.144 58.100 0.059 0.000 1.283 139 Y CB -0.967 37.514 38.460 0.036 0.000 1.042 139 Y HN 0.104 nan 8.280 nan 0.000 0.547 140 T N -4.402 110.221 114.554 0.116 0.000 3.114 140 T HA 0.006 4.356 4.350 -0.000 0.000 0.240 140 T C 1.584 176.389 174.700 0.173 0.000 0.983 140 T CA 0.070 62.233 62.100 0.105 0.000 1.151 140 T CB -0.798 68.116 68.868 0.076 0.000 0.974 140 T HN -0.053 nan 8.240 nan 0.000 0.442 141 F N 3.659 123.596 119.950 -0.020 0.000 2.127 141 F HA -0.222 4.305 4.527 -0.000 0.000 0.299 141 F C 2.892 178.673 175.800 -0.032 0.000 1.068 141 F CA 1.166 59.148 58.000 -0.031 0.000 1.263 141 F CB -1.486 37.495 39.000 -0.032 0.000 1.016 141 F HN 0.423 nan 8.300 nan 0.000 0.491 142 S N -0.102 115.703 115.700 0.174 0.000 2.357 142 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 142 S C 2.162 176.782 174.600 0.033 0.000 1.031 142 S CA 0.943 59.200 58.200 0.094 0.000 0.982 142 S CB -1.024 62.227 63.200 0.086 0.000 0.853 142 S HN 0.397 nan 8.310 nan 0.000 0.458 143 L N 0.441 121.661 121.223 -0.004 0.000 2.042 143 L HA -0.105 4.235 4.340 -0.000 0.000 0.210 143 L C 2.482 179.251 176.870 -0.168 0.000 1.076 143 L CA 1.159 55.924 54.840 -0.125 0.000 0.749 143 L CB -0.662 41.359 42.059 -0.064 0.000 0.893 143 L HN 0.281 nan 8.230 nan 0.000 0.432 144 L N -0.902 120.235 121.223 -0.145 0.000 2.156 144 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 144 L C 2.108 178.885 176.870 -0.154 0.000 1.095 144 L CA 1.158 55.822 54.840 -0.293 0.000 0.770 144 L CB -0.607 40.942 42.059 -0.851 0.000 0.914 144 L HN 0.166 nan 8.230 nan 0.000 0.439 145 D N -1.396 118.984 120.400 -0.033 0.000 2.178 145 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 145 D C 2.048 178.402 176.300 0.090 0.000 0.980 145 D CA 1.073 55.128 54.000 0.090 0.000 0.842 145 D CB -0.067 40.774 40.800 0.067 0.000 0.948 145 D HN 0.358 nan 8.370 nan 0.000 0.472 146 H N 0.322 119.345 119.070 -0.078 0.000 2.307 146 H HA -0.024 4.532 4.556 -0.000 0.000 0.303 146 H C 1.575 176.911 175.328 0.013 0.000 1.073 146 H CA 1.550 57.532 56.048 -0.110 0.000 1.338 146 H CB 0.064 29.623 29.762 -0.339 0.000 1.389 146 H HN 0.375 nan 8.280 nan 0.000 0.503 147 H N -2.197 117.044 119.070 0.284 0.000 2.520 147 H HA -0.004 4.552 4.556 -0.000 0.000 0.279 147 H C 0.157 175.565 175.328 0.133 0.000 0.990 147 H CA -0.237 55.923 56.048 0.188 0.000 1.288 147 H CB 0.178 29.995 29.762 0.092 0.000 1.446 147 H HN 0.171 nan 8.280 nan 0.000 0.538 148 Y N 2.892 123.276 120.300 0.139 0.000 2.712 148 Y HA -0.002 4.547 4.550 -0.000 0.000 0.333 148 Y C -0.194 175.776 175.900 0.116 0.000 1.225 148 Y CA -0.140 58.025 58.100 0.109 0.000 1.499 148 Y CB 0.287 38.817 38.460 0.117 0.000 1.288 148 Y HN 0.034 nan 8.280 nan 0.000 0.575 149 R N 6.274 126.302 120.500 -0.787 0.000 2.604 149 R HA 0.235 4.575 4.340 -0.000 0.000 0.281 149 R C -2.342 173.442 176.300 -0.862 0.000 1.020 149 R CA -2.320 53.445 56.100 -0.557 0.000 0.899 149 R CB 1.300 31.461 30.300 -0.231 0.000 1.205 149 R HN 0.382 nan 8.270 nan 0.000 0.450 150 P HA -0.097 nan 4.420 nan 0.000 0.223 150 P C 0.339 177.557 177.300 -0.137 0.000 1.151 150 P CA 1.001 63.973 63.100 -0.214 0.000 0.787 150 P CB 0.268 31.960 31.700 -0.013 0.000 0.788 151 D N -2.311 118.006 120.400 -0.139 0.000 2.347 151 D HA -0.052 4.588 4.640 -0.000 0.000 0.213 151 D C 0.749 177.003 176.300 -0.077 0.000 0.985 151 D CA 0.110 54.063 54.000 -0.079 0.000 0.879 151 D CB -0.743 40.021 40.800 -0.061 0.000 0.919 151 D HN 0.052 nan 8.370 nan 0.000 0.526 152 M N 1.549 121.073 119.600 -0.127 0.000 2.219 152 M HA -0.010 4.470 4.480 -0.000 0.000 0.340 152 M C 0.692 176.976 176.300 -0.027 0.000 1.135 152 M CA 0.485 55.734 55.300 -0.086 0.000 0.976 152 M CB 0.495 33.026 32.600 -0.116 0.000 1.713 152 M HN 0.190 nan 8.290 nan 0.000 0.457 153 T N -0.726 113.820 114.554 -0.013 0.000 2.874 153 T HA 0.203 4.552 4.350 -0.000 0.000 0.281 153 T C 1.009 175.723 174.700 0.023 0.000 0.994 153 T CA -0.718 61.385 62.100 0.006 0.000 1.015 153 T CB 1.129 69.996 68.868 -0.002 0.000 1.028 153 T HN 0.690 nan 8.240 nan 0.000 0.523 154 T N 0.635 115.209 114.554 0.033 0.000 2.746 154 T HA -0.095 4.255 4.350 -0.000 0.000 0.267 154 T C 1.791 176.510 174.700 0.031 0.000 1.039 154 T CA 1.673 63.801 62.100 0.045 0.000 1.142 154 T CB -0.489 68.405 68.868 0.044 0.000 0.866 154 T HN 0.824 nan 8.240 nan 0.000 0.444 155 E N 1.406 121.614 120.200 0.013 0.000 2.130 155 E HA -0.160 4.190 4.350 -0.000 0.000 0.196 155 E C 2.037 178.632 176.600 -0.008 0.000 0.998 155 E CA 1.514 57.912 56.400 -0.003 0.000 0.806 155 E CB -0.163 29.531 29.700 -0.011 0.000 0.738 155 E HN 0.595 nan 8.360 nan 0.000 0.459 156 E N -1.181 119.018 120.200 -0.001 0.000 2.112 156 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 156 E C 2.023 178.635 176.600 0.021 0.000 0.979 156 E CA 0.666 57.063 56.400 -0.004 0.000 0.814 156 E CB -0.277 29.415 29.700 -0.014 0.000 0.762 156 E HN 0.405 nan 8.360 nan 0.000 0.460 157 G N 1.570 110.397 108.800 0.045 0.000 2.459 157 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.217 157 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.217 157 G C 1.575 176.530 174.900 0.092 0.000 1.183 157 G CA 0.613 45.765 45.100 0.088 0.000 0.776 157 G HN 0.079 nan 8.290 nan 0.000 0.552 158 L N 0.396 121.662 121.223 0.071 0.000 1.990 158 L HA -0.157 4.182 4.340 -0.000 0.000 0.213 158 L C 2.667 179.555 176.870 0.029 0.000 1.072 158 L CA 1.722 56.604 54.840 0.069 0.000 0.755 158 L CB -0.506 41.548 42.059 -0.008 0.000 0.889 158 L HN 0.208 nan 8.230 nan 0.000 0.432 159 D N -0.197 120.191 120.400 -0.019 0.000 2.133 159 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 159 D C 2.033 178.355 176.300 0.037 0.000 0.997 159 D CA 1.556 55.539 54.000 -0.029 0.000 0.840 159 D CB -0.023 40.755 40.800 -0.037 0.000 0.947 159 D HN 0.166 nan 8.370 nan 0.000 0.452 160 L N 1.486 122.749 121.223 0.067 0.000 1.961 160 L HA -0.113 4.227 4.340 -0.000 0.000 0.210 160 L C 2.332 179.281 176.870 0.131 0.000 1.072 160 L CA 1.427 56.331 54.840 0.106 0.000 0.749 160 L CB -1.227 40.904 42.059 0.120 0.000 0.889 160 L HN 0.049 nan 8.230 nan 0.000 0.432 161 L N -0.136 121.178 121.223 0.151 0.000 2.137 161 L HA -0.319 4.021 4.340 -0.000 0.000 0.213 161 L C 2.618 179.648 176.870 0.268 0.000 1.085 161 L CA 2.219 57.171 54.840 0.187 0.000 0.760 161 L CB -0.411 41.782 42.059 0.223 0.000 0.893 161 L HN 0.564 nan 8.230 nan 0.000 0.434 162 K N -0.151 120.453 120.400 0.339 0.000 2.057 162 K HA -0.248 4.072 4.320 -0.000 0.000 0.207 162 K C 1.951 178.704 176.600 0.256 0.000 1.049 162 K CA 1.825 58.393 56.287 0.469 0.000 0.931 162 K CB -0.473 32.146 32.500 0.198 0.000 0.714 162 K HN 0.278 nan 8.250 nan 0.000 0.440 163 L N 1.247 122.569 121.223 0.165 0.000 2.017 163 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 163 L C 2.061 178.999 176.870 0.113 0.000 1.073 163 L CA 1.695 56.610 54.840 0.124 0.000 0.745 163 L CB -0.830 41.300 42.059 0.117 0.000 0.894 163 L HN 0.468 nan 8.230 nan 0.000 0.432 164 C N -1.770 117.594 119.300 0.107 0.000 2.401 164 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 164 C C 2.729 177.761 174.990 0.070 0.000 1.233 164 C CA 0.944 60.010 59.018 0.079 0.000 1.753 164 C CB -1.099 26.678 27.740 0.061 0.000 2.029 164 C HN 0.485 nan 8.230 nan 0.000 0.478 165 V N 0.486 120.452 119.914 0.087 0.000 2.358 165 V HA -0.263 3.857 4.120 -0.000 0.000 0.246 165 V C 2.478 178.657 176.094 0.141 0.000 1.047 165 V CA 1.942 64.296 62.300 0.091 0.000 1.035 165 V CB -0.896 30.971 31.823 0.073 0.000 0.658 165 V HN 0.610 nan 8.190 nan 0.000 0.452 166 Q N -0.277 119.603 119.800 0.132 0.000 2.135 166 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 166 Q C 2.287 178.334 176.000 0.077 0.000 0.981 166 Q CA 1.976 57.843 55.803 0.106 0.000 0.856 166 Q CB -0.182 28.614 28.738 0.097 0.000 0.902 166 Q HN 0.662 nan 8.270 nan 0.000 0.425 167 E N 1.042 121.285 120.200 0.071 0.000 2.046 167 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 167 E C 1.760 178.360 176.600 0.001 0.000 0.982 167 E CA 0.831 57.260 56.400 0.049 0.000 0.800 167 E CB -0.264 29.480 29.700 0.073 0.000 0.756 167 E HN 0.289 nan 8.360 nan 0.000 0.449 168 L N 0.691 121.916 121.223 0.004 0.000 2.081 168 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 168 L C 2.400 179.301 176.870 0.052 0.000 1.080 168 L CA 1.831 56.620 54.840 -0.085 0.000 0.754 168 L CB -0.373 41.615 42.059 -0.119 0.000 0.893 168 L HN 0.250 nan 8.230 nan 0.000 0.433 169 E N -0.306 119.989 120.200 0.159 0.000 2.047 169 E HA -0.266 4.084 4.350 -0.000 0.000 0.191 169 E C 2.084 178.675 176.600 -0.014 0.000 0.987 169 E CA 1.093 57.541 56.400 0.080 0.000 0.799 169 E CB -0.051 29.666 29.700 0.027 0.000 0.752 169 E HN 0.256 nan 8.360 nan 0.000 0.449 170 K N 0.822 121.213 120.400 -0.014 0.000 2.147 170 K HA -0.087 4.233 4.320 -0.000 0.000 0.205 170 K C 1.692 178.264 176.600 -0.048 0.000 1.049 170 K CA 1.154 57.426 56.287 -0.024 0.000 0.936 170 K CB 0.337 32.836 32.500 -0.001 0.000 0.722 170 K HN -0.109 nan 8.250 nan 0.000 0.446 171 R N -0.777 119.661 120.500 -0.103 0.000 2.476 171 R HA 0.237 4.577 4.340 -0.000 0.000 0.276 171 R C 0.050 176.196 176.300 -0.257 0.000 0.941 171 R CA -0.074 55.952 56.100 -0.123 0.000 1.088 171 R CB 0.237 30.516 30.300 -0.036 0.000 1.216 171 R HN 0.247 nan 8.270 nan 0.000 0.533 172 M N 1.850 121.245 119.600 -0.342 0.000 2.188 172 M HA 0.226 4.706 4.480 -0.000 0.000 0.357 172 M C -1.517 174.719 176.300 -0.107 0.000 1.204 172 M CA -1.885 53.215 55.300 -0.334 0.000 1.095 172 M CB 1.740 34.119 32.600 -0.369 0.000 1.604 172 M HN -0.237 nan 8.290 nan 0.000 0.464 173 P HA -0.055 nan 4.420 nan 0.000 0.217 173 P C -0.140 177.150 177.300 -0.017 0.000 1.150 173 P CA 1.089 64.166 63.100 -0.038 0.000 0.832 173 P CB 0.182 31.859 31.700 -0.038 0.000 0.787 174 M N 0.091 119.701 119.600 0.016 0.000 2.250 174 M HA 0.128 4.608 4.480 -0.000 0.000 0.344 174 M C 0.046 176.381 176.300 0.058 0.000 1.150 174 M CA -0.604 54.726 55.300 0.050 0.000 1.147 174 M CB -0.193 32.464 32.600 0.096 0.000 1.498 174 M HN -0.179 nan 8.290 nan 0.000 0.461 175 D N 2.224 122.620 120.400 -0.008 0.000 2.467 175 D HA 0.243 4.883 4.640 -0.000 0.000 0.220 175 D C 0.363 176.591 176.300 -0.119 0.000 1.103 175 D CA -0.457 53.454 54.000 -0.148 0.000 0.886 175 D CB -0.055 40.663 40.800 -0.137 0.000 1.025 175 D HN 0.395 nan 8.370 nan 0.000 0.514 176 F N 1.389 121.317 119.950 -0.036 0.000 2.802 176 F HA 0.276 4.803 4.527 -0.000 0.000 0.300 176 F C 0.845 176.627 175.800 -0.030 0.000 1.168 176 F CA -0.687 57.296 58.000 -0.027 0.000 1.433 176 F CB -0.327 38.656 39.000 -0.029 0.000 1.115 176 F HN 0.068 nan 8.300 nan 0.000 0.582 177 K N 0.875 121.107 120.400 -0.280 0.000 3.071 177 K HA -0.146 4.174 4.320 -0.000 0.000 0.265 177 K C 0.760 177.297 176.600 -0.105 0.000 1.060 177 K CA 0.776 56.962 56.287 -0.168 0.000 0.767 177 K CB -2.112 30.357 32.500 -0.052 0.000 1.241 177 K HN 1.124 nan 8.250 nan 0.000 0.486 178 G N -1.892 106.802 108.800 -0.177 0.000 2.828 178 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.463 178 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.463 178 G C -0.149 174.846 174.900 0.159 0.000 1.394 178 G CA 0.013 45.119 45.100 0.009 0.000 0.862 178 G HN 1.113 nan 8.290 nan 0.000 0.540 179 V N -2.253 117.675 119.914 0.023 0.000 3.126 179 V HA 0.909 5.028 4.120 -0.000 0.000 0.314 179 V C 0.273 176.310 176.094 -0.094 0.000 1.138 179 V CA -1.357 60.918 62.300 -0.041 0.000 1.034 179 V CB 2.123 33.867 31.823 -0.131 0.000 1.075 179 V HN 1.144 nan 8.190 nan 0.000 0.442 180 I N 1.505 122.032 120.570 -0.071 0.000 2.436 180 I HA 0.575 4.745 4.170 -0.000 0.000 0.289 180 I C -0.743 175.352 176.117 -0.036 0.000 1.010 180 I CA -0.844 60.432 61.300 -0.040 0.000 1.098 180 I CB 2.096 40.085 38.000 -0.020 0.000 1.266 180 I HN 0.484 nan 8.210 nan 0.000 0.434 181 V N 6.561 126.479 119.914 0.007 0.000 2.732 181 V HA 0.535 4.654 4.120 -0.000 0.000 0.310 181 V C -0.197 175.932 176.094 0.058 0.000 1.053 181 V CA -0.649 61.679 62.300 0.048 0.000 0.957 181 V CB 2.101 34.008 31.823 0.141 0.000 1.018 181 V HN 0.649 nan 8.190 nan 0.000 0.452 182 K N 3.593 124.026 120.400 0.056 0.000 2.523 182 K HA 0.654 4.974 4.320 -0.000 0.000 0.257 182 K C -1.681 174.954 176.600 0.059 0.000 0.932 182 K CA -0.609 55.708 56.287 0.048 0.000 0.812 182 K CB 2.638 35.155 32.500 0.028 0.000 1.326 182 K HN 0.490 nan 8.250 nan 0.000 0.433 183 I N 2.214 122.817 120.570 0.055 0.000 2.433 183 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 183 I C -0.530 175.623 176.117 0.059 0.000 1.001 183 I CA -1.334 60.004 61.300 0.063 0.000 1.119 183 I CB 1.908 39.944 38.000 0.059 0.000 1.289 183 I HN 0.152 nan 8.210 nan 0.000 0.438 184 V N 4.730 124.696 119.914 0.087 0.000 2.495 184 V HA 0.543 4.663 4.120 -0.000 0.000 0.298 184 V C -0.652 175.534 176.094 0.153 0.000 1.031 184 V CA -0.242 62.124 62.300 0.109 0.000 0.871 184 V CB 1.676 33.583 31.823 0.141 0.000 0.988 184 V HN 1.009 nan 8.190 nan 0.000 0.432 185 D N 2.210 122.667 120.400 0.095 0.000 2.851 185 D HA 0.212 4.852 4.640 -0.000 0.000 0.339 185 D C 0.749 176.813 176.300 -0.393 0.000 1.347 185 D CA -0.365 53.592 54.000 -0.071 0.000 0.888 185 D CB 0.778 41.532 40.800 -0.076 0.000 1.431 185 D HN 0.382 nan 8.370 nan 0.000 0.509 186 K N -0.884 118.887 120.400 -1.048 0.000 2.304 186 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 186 K C 0.070 176.565 176.600 -0.175 0.000 1.044 186 K CA 1.847 57.676 56.287 -0.763 0.000 0.932 186 K CB -0.418 31.723 32.500 -0.598 0.000 0.735 186 K HN 0.331 nan 8.250 nan 0.000 0.468 187 D N 0.419 120.745 120.400 -0.123 0.000 2.369 187 D HA 0.157 4.797 4.640 -0.000 0.000 0.211 187 D C 0.882 177.130 176.300 -0.087 0.000 1.077 187 D CA 0.850 54.819 54.000 -0.052 0.000 0.842 187 D CB 1.056 41.819 40.800 -0.062 0.000 0.947 187 D HN 0.489 nan 8.370 nan 0.000 0.509 188 G N 0.977 109.708 108.800 -0.115 0.000 2.428 188 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.202 188 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.202 188 G C -0.765 174.074 174.900 -0.102 0.000 1.247 188 G CA -0.801 44.151 45.100 -0.247 0.000 1.020 188 G HN 0.122 nan 8.290 nan 0.000 0.529 189 I N 1.442 121.954 120.570 -0.097 0.000 2.437 189 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 189 I C 0.699 176.800 176.117 -0.026 0.000 0.984 189 I CA -0.711 60.567 61.300 -0.036 0.000 1.214 189 I CB 1.831 39.815 38.000 -0.027 0.000 1.365 189 I HN 0.873 nan 8.210 nan 0.000 0.469 190 R N 4.150 124.648 120.500 -0.004 0.000 2.739 190 R HA 0.523 4.863 4.340 -0.000 0.000 0.271 190 R C -1.450 174.860 176.300 0.017 0.000 1.010 190 R CA -1.033 55.068 56.100 0.001 0.000 0.897 190 R CB 1.735 32.035 30.300 0.000 0.000 1.236 190 R HN 0.521 nan 8.270 nan 0.000 0.466 191 Q N 1.539 121.351 119.800 0.020 0.000 2.325 191 Q HA 0.261 4.601 4.340 -0.000 0.000 0.262 191 Q C -0.537 175.490 176.000 0.044 0.000 0.968 191 Q CA -0.761 55.061 55.803 0.032 0.000 0.877 191 Q CB 2.081 30.834 28.738 0.025 0.000 1.253 191 Q HN 0.604 nan 8.270 nan 0.000 0.448 192 V N 5.109 125.063 119.914 0.067 0.000 2.588 192 V HA -0.098 4.022 4.120 -0.000 0.000 0.329 192 V C 0.994 177.148 176.094 0.100 0.000 1.688 192 V CA 0.620 62.971 62.300 0.086 0.000 1.686 192 V CB -1.163 30.738 31.823 0.131 0.000 1.383 192 V HN 0.794 nan 8.190 nan 0.000 0.492 193 D N 0.644 121.085 120.400 0.069 0.000 2.430 193 D HA -0.176 4.464 4.640 -0.000 0.000 0.260 193 D C 0.115 176.459 176.300 0.074 0.000 1.244 193 D CA 0.555 54.594 54.000 0.066 0.000 0.986 193 D CB -0.059 40.766 40.800 0.042 0.000 0.925 193 D HN 0.634 nan 8.370 nan 0.000 0.506 194 D N -1.276 119.182 120.400 0.097 0.000 2.540 194 D HA 0.077 4.716 4.640 -0.000 0.000 0.229 194 D C 0.438 176.809 176.300 0.119 0.000 1.250 194 D CA -0.469 53.577 54.000 0.077 0.000 0.817 194 D CB -0.073 40.746 40.800 0.032 0.000 1.060 194 D HN 0.084 nan 8.370 nan 0.000 0.508 195 F N 1.123 121.084 119.950 0.018 0.000 2.717 195 F HA 0.195 4.722 4.527 -0.000 0.000 0.295 195 F C 1.944 177.757 175.800 0.023 0.000 1.117 195 F CA 0.519 58.533 58.000 0.023 0.000 1.361 195 F CB 0.601 39.618 39.000 0.029 0.000 1.112 195 F HN -0.153 nan 8.300 nan 0.000 0.594 196 Q N 1.019 120.964 119.800 0.241 0.000 2.226 196 Q HA 0.271 4.611 4.340 -0.000 0.000 0.199 196 Q C 1.084 177.142 176.000 0.096 0.000 0.945 196 Q CA 1.368 57.244 55.803 0.122 0.000 0.861 196 Q CB -0.394 28.389 28.738 0.074 0.000 0.953 196 Q HN 0.116 nan 8.270 nan 0.000 0.490 197 A N 1.391 124.264 122.820 0.088 0.000 3.019 197 A HA 0.285 4.605 4.320 -0.000 0.000 0.262 197 A C -0.079 177.539 177.584 0.055 0.000 1.509 197 A CA -0.155 51.916 52.037 0.057 0.000 1.159 197 A CB -0.489 18.537 19.000 0.043 0.000 1.042 197 A HN 0.441 nan 8.150 nan 0.000 0.641 198 Q N 0.000 119.845 119.800 0.075 0.000 2.315 198 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 198 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 198 Q CB 0.000 28.773 28.738 0.059 0.000 1.108 198 Q HN 0.000 nan 8.270 nan 0.000 0.481