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 2rg3_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVAVR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFEXNGYD PVNLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG RNRXGIASVL QELNVTVVTS DATA SEQUENCE LXcXXXXXXX XRRSNVcTLV RQAGVCFGDX GSPLVcNXXX XGLIHGIASF DATA SEQUENCE VRGGASGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.111 176.117 -0.010 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.021 0.000 1.566 16 I CB 0.000 37.977 38.000 -0.039 0.000 1.214 17 V N 4.416 124.322 119.914 -0.013 0.000 2.394 17 V HA 0.678 4.791 4.120 -0.012 0.000 0.282 17 V C 1.155 177.247 176.094 -0.003 0.000 1.031 17 V CA 0.580 62.878 62.300 -0.002 0.000 0.881 17 V CB 1.198 33.020 31.823 -0.003 0.000 0.982 17 V HN 1.144 nan 8.190 nan 0.000 0.451 18 G N 3.671 112.472 108.800 0.002 0.000 2.143 18 G HA2 -0.159 3.794 3.960 -0.012 0.000 0.248 18 G HA3 -0.159 3.794 3.960 -0.012 0.000 0.248 18 G C 0.503 175.402 174.900 -0.001 0.000 0.991 18 G CA 0.232 45.333 45.100 0.001 0.000 0.689 18 G HN 1.260 nan 8.290 nan 0.000 0.522 19 G N -0.428 108.369 108.800 -0.005 0.000 2.630 19 G HA2 0.853 4.806 3.960 -0.012 0.000 0.223 19 G HA3 0.853 4.806 3.960 -0.012 0.000 0.223 19 G C 0.153 175.053 174.900 -0.001 0.000 1.434 19 G CA -0.160 44.936 45.100 -0.007 0.000 1.057 19 G HN 1.185 nan 8.290 nan 0.000 0.570 20 R N -1.636 118.865 120.500 0.002 0.000 2.799 20 R HA 0.584 4.917 4.340 -0.012 0.000 0.270 20 R C -0.852 175.456 176.300 0.014 0.000 1.010 20 R CA -1.036 55.071 56.100 0.012 0.000 0.916 20 R CB 1.536 31.850 30.300 0.023 0.000 1.228 20 R HN 0.379 nan 8.270 nan 0.000 0.469 21 R N 0.679 121.190 120.500 0.020 0.000 2.442 21 R HA 0.315 4.647 4.340 -0.012 0.000 0.291 21 R C -0.032 176.311 176.300 0.071 0.000 1.069 21 R CA 0.132 56.248 56.100 0.027 0.000 1.022 21 R CB 0.990 31.310 30.300 0.034 0.000 0.976 21 R HN 0.689 nan 8.270 nan 0.000 0.443 22 A N 3.145 126.030 122.820 0.109 0.000 2.332 22 A HA 0.182 4.495 4.320 -0.012 0.000 0.258 22 A C 0.230 177.872 177.584 0.097 0.000 1.087 22 A CA -0.462 51.668 52.037 0.155 0.000 0.802 22 A CB 0.420 19.563 19.000 0.237 0.000 1.042 22 A HN 0.789 nan 8.150 nan 0.000 0.489 23 R N 0.985 121.447 120.500 -0.065 0.000 2.590 23 R HA 0.189 4.522 4.340 -0.012 0.000 0.274 23 R C -2.468 173.588 176.300 -0.405 0.000 1.061 23 R CA -1.214 54.778 56.100 -0.181 0.000 1.081 23 R CB 0.058 30.228 30.300 -0.216 0.000 0.984 23 R HN 0.383 nan 8.270 nan 0.000 0.448 24 P HA -0.084 nan 4.420 nan 0.000 0.261 24 P C -1.056 175.834 177.300 -0.685 0.000 1.183 24 P CA 0.790 63.169 63.100 -1.202 0.000 0.761 24 P CB 0.260 31.520 31.700 -0.733 0.000 0.785 25 H N 1.209 120.015 119.070 -0.440 0.000 2.820 25 H HA -0.222 4.327 4.556 -0.013 0.000 0.295 25 H C 1.261 176.352 175.328 -0.396 0.000 1.187 25 H CA 0.770 56.655 56.048 -0.271 0.000 1.144 25 H CB -1.856 27.794 29.762 -0.188 0.000 1.354 25 H HN 0.569 nan 8.280 nan 0.000 0.395 26 A N -0.664 121.819 122.820 -0.562 0.000 2.067 26 A HA -0.017 4.295 4.320 -0.012 0.000 0.219 26 A C 0.899 177.705 177.584 -1.297 0.000 1.158 26 A CA 0.979 52.410 52.037 -1.010 0.000 0.661 26 A CB -0.122 18.073 19.000 -1.342 0.000 0.801 26 A HN 0.408 nan 8.150 nan 0.000 0.452 27 W N -0.239 120.887 121.300 -0.289 0.000 2.319 27 W HA 0.362 5.014 4.660 -0.013 0.000 0.288 27 W C -1.976 174.111 176.519 -0.721 0.000 0.959 27 W CA -1.985 54.942 57.345 -0.696 0.000 1.784 27 W CB 0.652 29.677 29.460 -0.726 0.000 1.848 27 W HN 0.111 nan 8.180 nan 0.000 0.408 28 P HA -0.219 nan 4.420 nan 0.000 0.229 28 P C 0.826 178.115 177.300 -0.019 0.000 1.150 28 P CA 1.172 64.215 63.100 -0.097 0.000 0.765 28 P CB -0.112 31.576 31.700 -0.020 0.000 0.783 29 F N -2.894 117.170 119.950 0.189 0.000 2.776 29 F HA 0.412 4.931 4.527 -0.012 0.000 0.300 29 F C 0.930 176.833 175.800 0.172 0.000 1.116 29 F CA -1.336 56.757 58.000 0.154 0.000 1.375 29 F CB -1.271 37.805 39.000 0.128 0.000 1.109 29 F HN -0.272 nan 8.300 nan 0.000 0.585 30 M N 2.512 122.150 119.600 0.065 0.000 2.219 30 M HA 0.424 4.897 4.480 -0.012 0.000 0.353 30 M C -0.989 175.503 176.300 0.320 0.000 1.304 30 M CA -0.430 54.996 55.300 0.209 0.000 1.115 30 M CB 0.637 33.262 32.600 0.042 0.000 1.664 30 M HN -0.024 nan 8.290 nan 0.000 0.459 31 V N 3.910 124.040 119.914 0.360 0.000 2.769 31 V HA 0.650 4.763 4.120 -0.012 0.000 0.312 31 V C -0.546 175.804 176.094 0.426 0.000 1.061 31 V CA -0.859 61.648 62.300 0.346 0.000 0.931 31 V CB 2.007 33.969 31.823 0.232 0.000 1.010 31 V HN 0.838 nan 8.190 nan 0.000 0.433 32 S N 4.355 120.226 115.700 0.286 0.000 2.456 32 S HA 0.672 5.135 4.470 -0.012 0.000 0.316 32 S C -0.854 173.757 174.600 0.017 0.000 1.089 32 S CA -0.585 57.722 58.200 0.180 0.000 1.101 32 S CB 0.393 63.474 63.200 -0.197 0.000 0.995 32 S HN 0.565 nan 8.310 nan 0.000 0.468 33 L N 5.275 126.392 121.223 -0.176 0.000 2.276 33 L HA 0.514 4.847 4.340 -0.012 0.000 0.286 33 L C 0.215 176.900 176.870 -0.308 0.000 1.061 33 L CA -0.408 54.254 54.840 -0.297 0.000 0.807 33 L CB 1.193 42.885 42.059 -0.611 0.000 1.177 33 L HN 0.658 nan 8.230 nan 0.000 0.429 34 Q N 3.822 123.690 119.800 0.114 0.000 2.484 34 Q HA 0.758 5.091 4.340 -0.012 0.000 0.285 34 Q C -1.184 175.022 176.000 0.344 0.000 1.097 34 Q CA -0.922 55.048 55.803 0.278 0.000 0.802 34 Q CB 3.230 32.035 28.738 0.110 0.000 1.444 34 Q HN 0.480 nan 8.270 nan 0.000 0.429 35 L N -0.131 121.223 121.223 0.218 0.000 2.277 35 L HA 0.576 4.909 4.340 -0.012 0.000 0.254 35 L C 0.313 177.201 176.870 0.030 0.000 1.044 35 L CA -1.179 53.687 54.840 0.042 0.000 0.842 35 L CB 1.571 43.547 42.059 -0.139 0.000 1.422 35 L HN 0.497 nan 8.230 nan 0.000 0.422 39 G N -0.446 108.396 108.800 0.070 0.000 2.270 39 G HA2 0.328 4.280 3.960 -0.012 0.000 0.268 39 G HA3 0.328 4.280 3.960 -0.012 0.000 0.268 39 G C -0.619 174.381 174.900 0.168 0.000 1.312 39 G CA 0.065 45.219 45.100 0.091 0.000 1.050 39 G HN 1.186 nan 8.290 nan 0.000 0.474 40 H N 0.127 119.222 119.070 0.042 0.000 3.094 40 H HA 0.402 4.950 4.556 -0.013 0.000 0.320 40 H C 1.178 176.620 175.328 0.189 0.000 1.000 40 H CA 1.898 57.969 56.048 0.039 0.000 1.413 40 H CB 0.166 29.880 29.762 -0.081 0.000 1.405 40 H HN 0.964 nan 8.280 nan 0.000 0.586 41 F N 0.829 120.457 119.950 -0.538 0.000 2.925 41 F HA 0.416 4.934 4.527 -0.015 0.000 0.359 41 F C -0.650 174.972 175.800 -0.296 0.000 1.038 41 F CA -0.694 57.147 58.000 -0.265 0.000 1.130 41 F CB 0.022 38.965 39.000 -0.093 0.000 1.093 41 F HN 0.494 nan 8.300 nan 0.000 0.561 42 c N 0.624 118.496 118.600 -1.213 0.000 3.307 42 c HA 0.753 5.316 4.570 -0.012 0.000 0.333 42 c C 0.531 174.394 174.090 -0.377 0.000 1.291 42 c CA -0.509 55.436 56.329 -0.640 0.000 1.273 42 c CB 1.163 43.301 42.510 -0.620 0.000 1.580 42 c HN 0.729 nan 8.230 nan 0.000 0.481 43 G N 0.368 109.172 108.800 0.008 0.000 2.521 43 G HA2 0.921 4.873 3.960 -0.012 0.000 0.323 43 G HA3 0.921 4.873 3.960 -0.012 0.000 0.323 43 G C -0.743 174.216 174.900 0.099 0.000 1.211 43 G CA 0.326 45.544 45.100 0.196 0.000 0.979 43 G HN 1.592 nan 8.290 nan 0.000 0.490 44 A N -1.214 121.705 122.820 0.166 0.000 2.564 44 A HA 0.831 5.144 4.320 -0.012 0.000 0.291 44 A C -0.742 176.957 177.584 0.192 0.000 1.102 44 A CA -0.541 51.580 52.037 0.140 0.000 0.660 44 A CB 1.255 20.319 19.000 0.107 0.000 1.283 44 A HN 0.938 nan 8.150 nan 0.000 0.430 45 T N 0.981 115.637 114.554 0.169 0.000 2.881 45 T HA 0.504 4.847 4.350 -0.012 0.000 0.290 45 T C -0.978 173.821 174.700 0.165 0.000 1.000 45 T CA -0.303 61.918 62.100 0.201 0.000 0.978 45 T CB 1.219 70.161 68.868 0.123 0.000 0.997 45 T HN 0.785 nan 8.240 nan 0.000 0.443 46 L N 5.341 126.687 121.223 0.206 0.000 2.369 46 L HA 0.445 4.778 4.340 -0.012 0.000 0.279 46 L C 0.797 177.733 176.870 0.110 0.000 1.108 46 L CA 0.065 54.994 54.840 0.148 0.000 0.852 46 L CB -0.107 42.048 42.059 0.160 0.000 1.169 46 L HN 0.771 nan 8.230 nan 0.000 0.452 47 I N 2.282 122.896 120.570 0.073 0.000 4.082 47 I HA 0.721 4.884 4.170 -0.012 0.000 0.337 47 I C 0.358 176.492 176.117 0.029 0.000 1.352 47 I CA 0.041 61.355 61.300 0.024 0.000 1.097 47 I CB 0.075 38.062 38.000 -0.023 0.000 1.048 47 I HN 0.593 nan 8.210 nan 0.000 0.393 48 A N 0.847 123.712 122.820 0.074 0.000 2.583 48 A HA 0.535 4.848 4.320 -0.012 0.000 0.292 48 A C -2.520 175.090 177.584 0.044 0.000 1.045 48 A CA -0.715 51.373 52.037 0.085 0.000 0.672 48 A CB 0.243 19.357 19.000 0.190 0.000 1.283 48 A HN -0.123 nan 8.150 nan 0.000 0.419 49 P HA -0.146 nan 4.420 nan 0.000 0.217 49 P C 0.670 177.838 177.300 -0.220 0.000 1.148 49 P CA 2.024 65.073 63.100 -0.085 0.000 0.828 49 P CB 0.100 31.762 31.700 -0.063 0.000 0.783 50 N N -2.033 116.525 118.700 -0.236 0.000 2.282 50 N HA 0.092 4.825 4.740 -0.012 0.000 0.240 50 N C -0.774 174.346 175.510 -0.651 0.000 1.182 50 N CA -0.133 52.632 53.050 -0.475 0.000 0.874 50 N CB -0.026 38.145 38.487 -0.526 0.000 1.126 50 N HN 0.063 nan 8.380 nan 0.000 0.516 51 F N 0.602 120.479 119.950 -0.121 0.000 2.574 51 F HA 0.447 4.969 4.527 -0.008 0.000 0.313 51 F C -0.115 175.649 175.800 -0.060 0.000 1.130 51 F CA -1.204 56.742 58.000 -0.090 0.000 0.936 51 F CB 2.029 40.952 39.000 -0.130 0.000 1.219 51 F HN -0.112 nan 8.300 nan 0.000 0.445 52 V N 1.260 121.277 119.914 0.173 0.000 2.919 52 V HA 0.736 4.849 4.120 -0.012 0.000 0.316 52 V C -0.702 175.467 176.094 0.126 0.000 1.077 52 V CA -0.923 61.453 62.300 0.126 0.000 0.977 52 V CB 2.073 33.960 31.823 0.107 0.000 1.039 52 V HN 0.874 nan 8.190 nan 0.000 0.441 53 M N 3.055 122.717 119.600 0.103 0.000 2.311 53 M HA 0.776 5.249 4.480 -0.012 0.000 0.325 53 M C -0.536 175.823 176.300 0.099 0.000 1.061 53 M CA 0.088 55.446 55.300 0.097 0.000 0.957 53 M CB 1.809 34.452 32.600 0.072 0.000 1.646 53 M HN 1.080 nan 8.290 nan 0.000 0.434 54 S N 2.722 118.478 115.700 0.094 0.000 2.880 54 S HA 0.905 5.367 4.470 -0.012 0.000 0.308 54 S C -1.495 173.131 174.600 0.043 0.000 1.195 54 S CA -0.448 57.794 58.200 0.070 0.000 0.866 54 S CB 1.626 64.859 63.200 0.055 0.000 1.254 54 S HN 0.922 nan 8.310 nan 0.000 0.571 55 A N 0.722 123.553 122.820 0.020 0.000 2.309 55 A HA 0.730 5.043 4.320 -0.012 0.000 0.298 55 A C 1.180 178.701 177.584 -0.106 0.000 1.165 55 A CA 0.164 52.181 52.037 -0.033 0.000 0.821 55 A CB 0.388 19.386 19.000 -0.002 0.000 1.102 55 A HN 1.344 nan 8.150 nan 0.000 0.500 56 A N 0.917 123.565 122.820 -0.286 0.000 1.978 56 A HA -0.209 4.104 4.320 -0.012 0.000 0.220 56 A C 1.915 179.196 177.584 -0.504 0.000 1.170 56 A CA 1.975 53.752 52.037 -0.435 0.000 0.636 56 A CB -0.921 17.662 19.000 -0.695 0.000 0.810 56 A HN 1.069 nan 8.150 nan 0.000 0.448 57 H N -0.158 118.507 119.070 -0.675 0.000 2.387 57 H HA -0.176 4.372 4.556 -0.012 0.000 0.299 57 H C 1.935 177.240 175.328 -0.038 0.000 1.099 57 H CA 2.019 57.900 56.048 -0.278 0.000 1.315 57 H CB -0.556 29.164 29.762 -0.070 0.000 1.380 57 H HN 0.474 nan 8.280 nan 0.000 0.513 58 c N 0.762 119.442 118.600 0.134 0.000 2.411 58 c HA -0.088 4.475 4.570 -0.012 0.000 0.279 58 c C 2.618 176.833 174.090 0.208 0.000 1.288 58 c CA 1.273 57.742 56.329 0.234 0.000 1.764 58 c CB -0.812 41.800 42.510 0.170 0.000 1.974 58 c HN 0.643 nan 8.230 nan 0.000 0.498 59 V N -2.053 117.904 119.914 0.071 0.000 3.319 59 V HA 0.545 4.658 4.120 -0.012 0.000 0.317 59 V C 1.709 177.798 176.094 -0.009 0.000 1.411 59 V CA 0.754 63.092 62.300 0.062 0.000 1.112 59 V CB -0.908 30.965 31.823 0.083 0.000 1.031 59 V HN 0.244 nan 8.190 nan 0.000 0.448 60 A N 1.489 124.270 122.820 -0.064 0.000 1.877 60 A HA -0.026 4.286 4.320 -0.012 0.000 0.216 60 A C 1.519 179.076 177.584 -0.045 0.000 1.186 60 A CA 1.887 53.902 52.037 -0.036 0.000 0.620 60 A CB -0.426 18.557 19.000 -0.028 0.000 0.822 60 A HN 0.604 nan 8.150 nan 0.000 0.443 61 N N -0.496 118.150 118.700 -0.089 0.000 2.598 61 N HA 0.387 5.120 4.740 -0.012 0.000 0.309 61 N C -0.792 174.658 175.510 -0.100 0.000 1.645 61 N CA 0.174 53.176 53.050 -0.080 0.000 0.936 61 N CB 1.251 39.689 38.487 -0.082 0.000 1.323 61 N HN 0.214 nan 8.380 nan 0.000 0.497 62 V N -0.832 119.024 119.914 -0.096 0.000 3.149 62 V HA 0.705 4.818 4.120 -0.012 0.000 0.310 62 V C 0.853 176.895 176.094 -0.086 0.000 1.353 62 V CA -0.244 61.973 62.300 -0.138 0.000 1.040 62 V CB 1.281 32.969 31.823 -0.225 0.000 1.136 62 V HN 0.176 nan 8.190 nan 0.000 0.477 63 A N -1.033 121.791 122.820 0.006 0.000 3.737 63 A HA -0.149 4.164 4.320 -0.012 0.000 0.260 63 A C 0.426 178.026 177.584 0.027 0.000 1.021 63 A CA 0.962 53.000 52.037 0.002 0.000 1.356 63 A CB -2.157 16.826 19.000 -0.029 0.000 1.043 63 A HN 1.173 nan 8.150 nan 0.000 0.877 64 V N 2.911 122.860 119.914 0.059 0.000 2.572 64 V HA 0.408 4.520 4.120 -0.012 0.000 0.291 64 V C 0.728 176.900 176.094 0.131 0.000 1.039 64 V CA 0.083 62.467 62.300 0.139 0.000 1.055 64 V CB 0.805 32.749 31.823 0.202 0.000 0.969 64 V HN 0.458 nan 8.190 nan 0.000 0.482 65 R N 3.670 124.257 120.500 0.144 0.000 2.338 65 R HA 0.490 4.823 4.340 -0.012 0.000 0.317 65 R C -0.957 175.416 176.300 0.122 0.000 0.968 65 R CA -0.761 55.405 56.100 0.110 0.000 0.849 65 R CB 1.613 31.957 30.300 0.074 0.000 1.128 65 R HN 0.466 nan 8.270 nan 0.000 0.448 66 V N 4.210 124.209 119.914 0.142 0.000 2.334 66 V HA 0.213 4.326 4.120 -0.012 0.000 0.267 66 V C 0.193 176.392 176.094 0.174 0.000 1.040 66 V CA -0.683 61.711 62.300 0.156 0.000 0.866 66 V CB 1.429 33.364 31.823 0.186 0.000 1.019 66 V HN 0.349 nan 8.190 nan 0.000 0.468 67 V N 7.445 127.433 119.914 0.122 0.000 2.350 67 V HA 0.437 4.550 4.120 -0.012 0.000 0.276 67 V C 0.077 176.262 176.094 0.152 0.000 1.028 67 V CA -0.307 62.057 62.300 0.107 0.000 0.860 67 V CB 1.159 32.994 31.823 0.020 0.000 0.990 67 V HN 0.622 nan 8.190 nan 0.000 0.453 68 L N 3.427 124.765 121.223 0.192 0.000 2.334 68 L HA 0.762 5.095 4.340 -0.012 0.000 0.270 68 L C 1.308 178.292 176.870 0.189 0.000 1.018 68 L CA -0.400 54.566 54.840 0.210 0.000 0.811 68 L CB 1.280 43.479 42.059 0.232 0.000 1.271 68 L HN 0.800 nan 8.230 nan 0.000 0.443 69 G N 0.959 109.885 108.800 0.210 0.000 2.179 69 G HA2 -0.197 3.755 3.960 -0.012 0.000 0.257 69 G HA3 -0.197 3.755 3.960 -0.012 0.000 0.257 69 G C 0.162 175.255 174.900 0.321 0.000 1.010 69 G CA 0.264 45.494 45.100 0.216 0.000 0.736 69 G HN 0.945 nan 8.290 nan 0.000 0.513 70 A N -1.466 121.553 122.820 0.331 0.000 2.279 70 A HA 0.867 5.180 4.320 -0.012 0.000 0.303 70 A C 0.522 178.392 177.584 0.477 0.000 1.108 70 A CA 0.790 53.014 52.037 0.312 0.000 0.830 70 A CB 1.155 20.199 19.000 0.073 0.000 1.106 70 A HN 1.083 nan 8.150 nan 0.000 0.493 71 H N 0.039 119.253 119.070 0.240 0.000 1.855 71 H HA 0.203 4.751 4.556 -0.013 0.000 0.178 71 H C -0.215 175.295 175.328 0.304 0.000 0.923 71 H CA 0.576 56.740 56.048 0.193 0.000 0.993 71 H CB 0.394 30.025 29.762 -0.219 0.000 1.078 71 H HN 0.550 nan 8.280 nan 0.000 0.349 72 N N 1.783 120.517 118.700 0.057 0.000 2.546 72 N HA 0.119 4.852 4.740 -0.012 0.000 0.238 72 N C 0.495 175.979 175.510 -0.043 0.000 0.984 72 N CA -0.074 52.960 53.050 -0.027 0.000 0.935 72 N CB 0.763 39.245 38.487 -0.008 0.000 1.122 72 N HN 0.437 nan 8.380 nan 0.000 0.510 73 L N 1.716 122.850 121.223 -0.148 0.000 2.362 73 L HA -0.105 4.228 4.340 -0.012 0.000 0.219 73 L C 2.014 178.814 176.870 -0.117 0.000 1.134 73 L CA 0.782 55.480 54.840 -0.237 0.000 0.807 73 L CB -0.322 41.463 42.059 -0.456 0.000 0.927 73 L HN 0.520 nan 8.230 nan 0.000 0.447 74 S N -1.017 114.643 115.700 -0.065 0.000 2.527 74 S HA 0.053 4.516 4.470 -0.012 0.000 0.222 74 S C 1.043 175.632 174.600 -0.018 0.000 0.985 74 S CA -0.210 57.971 58.200 -0.033 0.000 0.921 74 S CB 0.121 63.312 63.200 -0.016 0.000 0.772 74 S HN 0.346 nan 8.310 nan 0.000 0.529 75 R N 0.727 121.219 120.500 -0.013 0.000 2.828 75 R HA 0.483 4.815 4.340 -0.012 0.000 0.264 75 R C -0.309 175.994 176.300 0.004 0.000 1.022 75 R CA -1.018 55.085 56.100 0.004 0.000 1.021 75 R CB 0.749 31.062 30.300 0.021 0.000 1.163 75 R HN 0.091 nan 8.270 nan 0.000 0.494 76 R N 2.257 122.763 120.500 0.010 0.000 2.234 76 R HA 0.098 4.431 4.340 -0.012 0.000 0.324 76 R C -1.081 175.235 176.300 0.026 0.000 1.054 76 R CA 0.245 56.351 56.100 0.010 0.000 0.912 76 R CB 0.593 30.897 30.300 0.006 0.000 1.030 76 R HN 0.682 nan 8.270 nan 0.000 0.455 77 E N 6.776 126.996 120.200 0.034 0.000 2.155 77 E HA 0.232 4.575 4.350 -0.012 0.000 0.264 77 E C -1.738 174.889 176.600 0.045 0.000 0.886 77 E CA -1.934 54.502 56.400 0.060 0.000 0.752 77 E CB 2.193 31.957 29.700 0.106 0.000 1.133 77 E HN 0.465 nan 8.360 nan 0.000 0.414 78 P HA -0.153 nan 4.420 nan 0.000 0.226 78 P C 1.149 178.455 177.300 0.010 0.000 1.153 78 P CA 1.045 64.154 63.100 0.015 0.000 0.777 78 P CB 0.097 31.803 31.700 0.009 0.000 0.794 79 T N -3.536 111.032 114.554 0.023 0.000 3.085 79 T HA 0.043 4.385 4.350 -0.012 0.000 0.263 79 T C 1.097 175.813 174.700 0.027 0.000 1.127 79 T CA 0.001 62.095 62.100 -0.010 0.000 1.103 79 T CB -0.393 68.429 68.868 -0.077 0.000 0.921 79 T HN 0.088 nan 8.240 nan 0.000 0.510 80 R N 1.339 121.870 120.500 0.051 0.000 2.594 80 R HA 0.443 4.776 4.340 -0.012 0.000 0.272 80 R C -0.212 176.108 176.300 0.034 0.000 1.074 80 R CA -0.006 56.130 56.100 0.060 0.000 1.105 80 R CB 0.418 30.745 30.300 0.045 0.000 1.008 80 R HN 0.452 nan 8.270 nan 0.000 0.472 81 Q N 1.270 121.107 119.800 0.062 0.000 2.292 81 Q HA 0.347 4.680 4.340 -0.012 0.000 0.270 81 Q C -1.414 174.592 176.000 0.011 0.000 1.024 81 Q CA -0.641 55.179 55.803 0.028 0.000 0.768 81 Q CB 2.789 31.647 28.738 0.201 0.000 1.250 81 Q HN 0.288 nan 8.270 nan 0.000 0.447 82 V N 3.499 123.282 119.914 -0.218 0.000 2.459 82 V HA 0.602 4.715 4.120 -0.012 0.000 0.295 82 V C -0.759 175.074 176.094 -0.435 0.000 1.029 82 V CA -0.494 61.710 62.300 -0.159 0.000 0.874 82 V CB 0.757 32.520 31.823 -0.100 0.000 0.985 82 V HN 0.575 nan 8.190 nan 0.000 0.438 83 F N 1.609 121.571 119.950 0.020 0.000 2.631 83 F HA 0.874 5.401 4.527 -0.001 0.000 0.328 83 F C 0.456 176.268 175.800 0.020 0.000 1.067 83 F CA -0.719 57.289 58.000 0.014 0.000 0.969 83 F CB 1.870 40.874 39.000 0.007 0.000 1.332 83 F HN 0.583 nan 8.300 nan 0.000 0.490 84 A N 0.375 123.325 122.820 0.216 0.000 2.299 84 A HA 0.800 5.112 4.320 -0.012 0.000 0.332 84 A C -1.293 176.367 177.584 0.126 0.000 1.131 84 A CA -0.727 51.388 52.037 0.130 0.000 0.844 84 A CB 1.056 20.104 19.000 0.080 0.000 1.251 84 A HN 0.487 nan 8.150 nan 0.000 0.486 85 V N 1.465 121.436 119.914 0.095 0.000 2.432 85 V HA 0.166 4.278 4.120 -0.012 0.000 0.275 85 V C 1.135 177.263 176.094 0.057 0.000 1.043 85 V CA 0.143 62.492 62.300 0.081 0.000 0.925 85 V CB 0.893 32.770 31.823 0.089 0.000 0.985 85 V HN 1.117 nan 8.190 nan 0.000 0.466 86 Q N 4.418 124.244 119.800 0.044 0.000 2.226 86 Q HA 0.211 4.544 4.340 -0.012 0.000 0.199 86 Q C 1.016 177.030 176.000 0.024 0.000 0.945 86 Q CA 0.535 56.355 55.803 0.029 0.000 0.861 86 Q CB 0.613 29.358 28.738 0.012 0.000 0.953 86 Q HN 0.710 nan 8.270 nan 0.000 0.490 87 R N -0.156 120.370 120.500 0.045 0.000 2.739 87 R HA 0.441 4.774 4.340 -0.012 0.000 0.271 87 R C -1.654 174.668 176.300 0.036 0.000 1.010 87 R CA -0.676 55.422 56.100 -0.003 0.000 0.897 87 R CB 1.468 31.753 30.300 -0.025 0.000 1.236 87 R HN 0.074 nan 8.270 nan 0.000 0.466 88 I N 3.096 123.614 120.570 -0.087 0.000 2.509 88 I HA 0.404 4.567 4.170 -0.012 0.000 0.293 88 I C -0.987 175.050 176.117 -0.133 0.000 1.020 88 I CA -0.607 60.703 61.300 0.017 0.000 1.088 88 I CB 1.546 39.564 38.000 0.030 0.000 1.267 88 I HN 0.531 nan 8.210 nan 0.000 0.430 89 F N 3.996 124.045 119.950 0.165 0.000 2.449 89 F HA 0.440 4.959 4.527 -0.013 0.000 0.342 89 F C 0.740 176.762 175.800 0.370 0.000 1.127 89 F CA -0.528 57.614 58.000 0.236 0.000 0.975 89 F CB 1.459 40.548 39.000 0.148 0.000 1.146 89 F HN 0.422 nan 8.300 nan 0.000 0.444 93 G N 1.607 110.335 108.800 -0.120 0.000 2.198 93 G HA2 -0.345 3.607 3.960 -0.012 0.000 0.257 93 G HA3 -0.345 3.607 3.960 -0.012 0.000 0.257 93 G C -0.227 174.676 174.900 0.005 0.000 1.042 93 G CA 0.309 45.380 45.100 -0.048 0.000 0.791 93 G HN 0.571 nan 8.290 nan 0.000 0.502 94 Y N 1.349 121.591 120.300 -0.098 0.000 2.810 94 Y HA 0.365 4.908 4.550 -0.011 0.000 0.332 94 Y C 0.281 176.161 175.900 -0.033 0.000 1.243 94 Y CA -0.118 57.944 58.100 -0.062 0.000 1.537 94 Y CB 0.842 39.278 38.460 -0.041 0.000 1.265 94 Y HN 0.220 nan 8.280 nan 0.000 0.572 95 D N 9.187 129.267 120.400 -0.532 0.000 2.464 95 D HA 0.236 4.868 4.640 -0.012 0.000 0.243 95 D C -2.030 173.777 176.300 -0.822 0.000 1.104 95 D CA -2.257 51.433 54.000 -0.516 0.000 0.883 95 D CB 1.506 42.171 40.800 -0.225 0.000 1.050 95 D HN 0.377 nan 8.370 nan 0.000 0.524 96 P HA -0.128 nan 4.420 nan 0.000 0.222 96 P C 1.339 178.486 177.300 -0.255 0.000 1.147 96 P CA 0.335 63.077 63.100 -0.595 0.000 0.790 96 P CB 0.796 32.299 31.700 -0.328 0.000 0.780 97 V N 0.245 120.021 119.914 -0.229 0.000 2.500 97 V HA 0.046 4.159 4.120 -0.012 0.000 0.243 97 V C 1.750 177.746 176.094 -0.163 0.000 1.039 97 V CA 1.526 63.734 62.300 -0.154 0.000 1.053 97 V CB -0.807 30.945 31.823 -0.119 0.000 0.695 97 V HN 0.005 nan 8.190 nan 0.000 0.463 98 N N 0.253 118.851 118.700 -0.170 0.000 2.336 98 N HA 0.201 4.933 4.740 -0.012 0.000 0.189 98 N C 0.507 175.912 175.510 -0.175 0.000 1.113 98 N CA 0.310 53.270 53.050 -0.149 0.000 0.858 98 N CB 0.269 38.698 38.487 -0.097 0.000 0.970 98 N HN 0.457 nan 8.380 nan 0.000 0.471 99 L N 0.478 121.587 121.223 -0.190 0.000 3.601 99 L HA -0.220 4.112 4.340 -0.012 0.000 0.469 99 L C -0.842 176.071 176.870 0.071 0.000 1.294 99 L CA 0.330 55.105 54.840 -0.107 0.000 0.829 99 L CB -1.954 39.818 42.059 -0.479 0.000 1.628 99 L HN 0.128 nan 8.230 nan 0.000 0.868 100 L N 0.030 121.291 121.223 0.062 0.000 2.333 100 L HA 0.572 4.905 4.340 -0.012 0.000 0.269 100 L C 0.816 177.807 176.870 0.201 0.000 1.010 100 L CA -0.960 53.962 54.840 0.137 0.000 0.818 100 L CB 1.599 43.698 42.059 0.065 0.000 1.306 100 L HN 0.251 nan 8.230 nan 0.000 0.430 101 N N 1.127 119.962 118.700 0.225 0.000 2.725 101 N HA -0.203 4.530 4.740 -0.012 0.000 0.251 101 N C -0.381 175.177 175.510 0.080 0.000 1.031 101 N CA 0.666 53.778 53.050 0.104 0.000 0.720 101 N CB -1.152 37.349 38.487 0.023 0.000 0.930 101 N HN 0.668 nan 8.380 nan 0.000 0.543 102 D N 1.098 121.590 120.400 0.153 0.000 2.688 102 D HA 0.363 4.996 4.640 -0.012 0.000 0.228 102 D C 0.128 176.359 176.300 -0.115 0.000 1.116 102 D CA 0.052 54.077 54.000 0.041 0.000 1.023 102 D CB -0.297 40.599 40.800 0.160 0.000 1.100 102 D HN 0.536 nan 8.370 nan 0.000 0.487 103 I N 0.862 121.291 120.570 -0.235 0.000 2.827 103 I HA 0.507 4.670 4.170 -0.012 0.000 0.298 103 I C -1.872 174.177 176.117 -0.113 0.000 1.235 103 I CA -0.824 60.354 61.300 -0.203 0.000 1.021 103 I CB 2.124 39.882 38.000 -0.403 0.000 1.259 103 I HN -0.113 nan 8.210 nan 0.000 0.427 104 V N 7.640 127.594 119.914 0.068 0.000 3.048 104 V HA 0.575 4.688 4.120 -0.012 0.000 0.303 104 V C -1.477 174.778 176.094 0.268 0.000 1.214 104 V CA -0.410 62.014 62.300 0.208 0.000 0.984 104 V CB 2.435 34.321 31.823 0.104 0.000 1.054 104 V HN 0.603 nan 8.190 nan 0.000 0.430 105 I N 6.157 126.935 120.570 0.347 0.000 2.378 105 I HA 0.474 4.637 4.170 -0.012 0.000 0.291 105 I C -0.821 175.494 176.117 0.330 0.000 0.992 105 I CA -0.624 60.809 61.300 0.222 0.000 1.154 105 I CB 1.738 39.701 38.000 -0.063 0.000 1.315 105 I HN 0.401 nan 8.210 nan 0.000 0.448 106 L N 6.434 127.822 121.223 0.276 0.000 2.280 106 L HA 0.460 4.793 4.340 -0.012 0.000 0.287 106 L C -0.146 176.883 176.870 0.265 0.000 1.023 106 L CA -0.505 54.489 54.840 0.257 0.000 0.819 106 L CB 1.339 43.497 42.059 0.165 0.000 1.212 106 L HN 0.588 nan 8.230 nan 0.000 0.420 107 Q N 3.337 123.302 119.800 0.275 0.000 2.267 107 Q HA 0.484 4.817 4.340 -0.012 0.000 0.255 107 Q C -0.849 175.101 176.000 -0.084 0.000 0.923 107 Q CA -0.530 55.271 55.803 -0.003 0.000 0.925 107 Q CB 1.251 30.055 28.738 0.110 0.000 1.195 107 Q HN 0.567 nan 8.270 nan 0.000 0.417 108 L N 2.764 123.849 121.223 -0.230 0.000 2.456 108 L HA 0.191 4.523 4.340 -0.012 0.000 0.257 108 L C 1.426 178.250 176.870 -0.077 0.000 1.162 108 L CA -0.670 54.092 54.840 -0.129 0.000 0.808 108 L CB 0.355 42.243 42.059 -0.284 0.000 1.136 108 L HN 0.791 nan 8.230 nan 0.000 0.466 109 N N 0.205 118.941 118.700 0.061 0.000 2.449 109 N HA 0.062 4.794 4.740 -0.012 0.000 0.191 109 N C 0.132 175.710 175.510 0.112 0.000 1.161 109 N CA 0.381 53.478 53.050 0.078 0.000 0.863 109 N CB 0.533 39.081 38.487 0.102 0.000 0.980 109 N HN 0.745 nan 8.380 nan 0.000 0.458 110 G N -1.446 107.420 108.800 0.109 0.000 2.488 110 G HA2 0.441 4.393 3.960 -0.012 0.000 0.301 110 G HA3 0.441 4.393 3.960 -0.012 0.000 0.301 110 G C -1.926 172.899 174.900 -0.126 0.000 1.339 110 G CA -0.582 44.597 45.100 0.131 0.000 0.803 110 G HN 0.077 nan 8.290 nan 0.000 0.482 111 S N -0.467 115.198 115.700 -0.058 0.000 2.482 111 S HA 0.743 5.205 4.470 -0.012 0.000 0.303 111 S C 0.521 175.030 174.600 -0.152 0.000 1.091 111 S CA 0.045 58.115 58.200 -0.216 0.000 1.057 111 S CB 1.464 64.605 63.200 -0.098 0.000 1.031 111 S HN 1.304 nan 8.310 nan 0.000 0.485 112 A N 2.348 124.963 122.820 -0.341 0.000 2.425 112 A HA 0.470 4.783 4.320 -0.012 0.000 0.242 112 A C 0.365 177.990 177.584 0.069 0.000 1.077 112 A CA -0.113 51.892 52.037 -0.053 0.000 0.781 112 A CB -0.061 18.869 19.000 -0.118 0.000 1.020 112 A HN 0.641 nan 8.150 nan 0.000 0.494 113 T N 3.732 118.370 114.554 0.139 0.000 2.747 113 T HA 0.319 4.662 4.350 -0.012 0.000 0.301 113 T C 0.273 175.009 174.700 0.061 0.000 0.952 113 T CA -0.105 62.046 62.100 0.084 0.000 0.983 113 T CB -0.291 68.626 68.868 0.082 0.000 0.930 113 T HN 0.364 nan 8.240 nan 0.000 0.494 114 I N 6.349 126.943 120.570 0.041 0.000 2.517 114 I HA 0.199 4.361 4.170 -0.012 0.000 0.285 114 I C 0.939 177.071 176.117 0.026 0.000 1.106 114 I CA 0.195 61.517 61.300 0.036 0.000 1.402 114 I CB -0.823 37.196 38.000 0.031 0.000 1.399 114 I HN 0.781 nan 8.210 nan 0.000 0.535 115 N N 4.285 122.996 118.700 0.020 0.000 3.522 115 N HA 0.442 5.175 4.740 -0.012 0.000 0.328 115 N C 0.567 176.069 175.510 -0.014 0.000 1.623 115 N CA -0.565 52.485 53.050 -0.000 0.000 0.812 115 N CB 0.995 39.476 38.487 -0.010 0.000 2.008 115 N HN 0.240 nan 8.380 nan 0.000 0.601 116 A N 0.024 122.820 122.820 -0.040 0.000 2.019 116 A HA -0.099 4.214 4.320 -0.012 0.000 0.219 116 A C 1.369 178.901 177.584 -0.087 0.000 1.164 116 A CA 1.428 53.429 52.037 -0.060 0.000 0.644 116 A CB -1.135 17.820 19.000 -0.076 0.000 0.805 116 A HN 0.715 nan 8.150 nan 0.000 0.449 117 N N -1.596 117.032 118.700 -0.120 0.000 2.254 117 N HA 0.217 4.950 4.740 -0.012 0.000 0.190 117 N C -0.969 174.532 175.510 -0.015 0.000 1.107 117 N CA -0.007 52.948 53.050 -0.160 0.000 0.869 117 N CB 1.072 39.331 38.487 -0.379 0.000 0.983 117 N HN 0.173 nan 8.380 nan 0.000 0.487 118 V N 1.651 121.573 119.914 0.014 0.000 2.488 118 V HA 0.324 4.437 4.120 -0.012 0.000 0.293 118 V C -0.840 175.299 176.094 0.075 0.000 1.027 118 V CA -0.631 61.709 62.300 0.068 0.000 0.862 118 V CB 1.564 33.438 31.823 0.084 0.000 1.008 118 V HN 0.057 nan 8.190 nan 0.000 0.428 119 Q N 2.442 122.310 119.800 0.112 0.000 2.456 119 Q HA 0.656 4.989 4.340 -0.012 0.000 0.283 119 Q C -1.331 174.783 176.000 0.190 0.000 1.084 119 Q CA -0.959 54.924 55.803 0.133 0.000 0.801 119 Q CB 3.327 32.148 28.738 0.139 0.000 1.434 119 Q HN 0.488 nan 8.270 nan 0.000 0.419 120 V N 1.353 121.353 119.914 0.143 0.000 2.498 120 V HA 0.392 4.505 4.120 -0.012 0.000 0.279 120 V C 0.209 176.379 176.094 0.126 0.000 1.048 120 V CA -0.275 62.097 62.300 0.122 0.000 0.967 120 V CB 0.918 32.778 31.823 0.062 0.000 0.988 120 V HN 0.857 nan 8.190 nan 0.000 0.473 121 A N 5.020 127.881 122.820 0.069 0.000 2.313 121 A HA 0.492 4.804 4.320 -0.012 0.000 0.261 121 A C 0.044 177.557 177.584 -0.118 0.000 1.090 121 A CA -0.387 51.574 52.037 -0.127 0.000 0.807 121 A CB 0.318 19.059 19.000 -0.431 0.000 1.055 121 A HN 0.835 nan 8.150 nan 0.000 0.492 122 Q N 0.044 119.746 119.800 -0.163 0.000 2.256 122 Q HA 0.585 4.918 4.340 -0.012 0.000 0.257 122 Q C -1.129 174.770 176.000 -0.168 0.000 0.936 122 Q CA -0.245 55.487 55.803 -0.118 0.000 0.903 122 Q CB 1.698 30.390 28.738 -0.076 0.000 1.263 122 Q HN 0.626 nan 8.270 nan 0.000 0.440 123 L N 3.199 124.335 121.223 -0.145 0.000 2.334 123 L HA 0.608 4.941 4.340 -0.012 0.000 0.270 123 L C -1.959 174.798 176.870 -0.188 0.000 1.018 123 L CA -2.080 52.654 54.840 -0.176 0.000 0.811 123 L CB 1.093 43.073 42.059 -0.130 0.000 1.271 123 L HN 0.470 nan 8.230 nan 0.000 0.443 124 P HA 0.228 nan 4.420 nan 0.000 0.279 124 P C -1.085 176.139 177.300 -0.127 0.000 1.282 124 P CA -0.508 62.436 63.100 -0.259 0.000 0.788 124 P CB 0.804 32.157 31.700 -0.578 0.000 1.139 125 A N 0.454 123.235 122.820 -0.066 0.000 2.371 125 A HA 0.204 4.516 4.320 -0.012 0.000 0.257 125 A C 0.488 178.054 177.584 -0.031 0.000 1.089 125 A CA -0.181 51.834 52.037 -0.037 0.000 0.794 125 A CB -0.349 18.641 19.000 -0.016 0.000 1.029 125 A HN 0.548 nan 8.150 nan 0.000 0.488 126 Q N 0.912 120.697 119.800 -0.025 0.000 2.283 126 Q HA 0.359 4.691 4.340 -0.012 0.000 0.301 126 Q C 1.171 177.156 176.000 -0.024 0.000 1.063 126 Q CA 1.915 57.704 55.803 -0.022 0.000 0.952 126 Q CB 0.005 28.736 28.738 -0.011 0.000 1.166 126 Q HN 2.045 nan 8.270 nan 0.000 0.381 127 G N 3.239 112.015 108.800 -0.040 0.000 2.184 127 G HA2 -0.354 3.598 3.960 -0.012 0.000 0.264 127 G HA3 -0.354 3.598 3.960 -0.012 0.000 0.264 127 G C 0.015 174.905 174.900 -0.016 0.000 0.975 127 G CA 0.315 45.392 45.100 -0.040 0.000 0.642 127 G HN 0.755 nan 8.290 nan 0.000 0.536 128 R N 1.406 121.914 120.500 0.013 0.000 2.421 128 R HA 0.511 4.844 4.340 -0.012 0.000 0.305 128 R C 0.728 177.063 176.300 0.058 0.000 1.039 128 R CA 0.068 56.197 56.100 0.050 0.000 1.003 128 R CB 0.064 30.428 30.300 0.106 0.000 0.959 128 R HN 0.470 nan 8.270 nan 0.000 0.427 129 R N 4.020 124.520 120.500 -0.000 0.000 2.598 129 R HA 0.445 4.778 4.340 -0.012 0.000 0.279 129 R C -0.453 175.785 176.300 -0.103 0.000 0.984 129 R CA -0.942 55.134 56.100 -0.040 0.000 0.999 129 R CB 1.204 31.480 30.300 -0.040 0.000 1.114 129 R HN 0.466 nan 8.270 nan 0.000 0.493 130 L N 1.149 122.278 121.223 -0.158 0.000 2.295 130 L HA 0.411 4.744 4.340 -0.012 0.000 0.285 130 L C 0.877 177.669 176.870 -0.129 0.000 1.035 130 L CA -0.676 54.038 54.840 -0.211 0.000 0.806 130 L CB 1.732 43.603 42.059 -0.314 0.000 1.214 130 L HN 0.721 nan 8.230 nan 0.000 0.426 131 G N 1.522 110.257 108.800 -0.109 0.000 2.572 131 G HA2 0.010 3.963 3.960 -0.012 0.000 0.261 131 G HA3 0.010 3.963 3.960 -0.012 0.000 0.261 131 G C -0.172 174.684 174.900 -0.074 0.000 1.197 131 G CA -0.500 44.555 45.100 -0.076 0.000 0.870 131 G HN 0.692 nan 8.290 nan 0.000 0.548 132 N N 0.111 118.778 118.700 -0.055 0.000 2.447 132 N HA 0.245 4.977 4.740 -0.012 0.000 0.263 132 N C 1.227 176.707 175.510 -0.050 0.000 1.226 132 N CA 1.492 54.513 53.050 -0.049 0.000 0.906 132 N CB 0.733 39.199 38.487 -0.035 0.000 1.060 132 N HN 1.010 nan 8.380 nan 0.000 0.468 133 G N 1.983 110.750 108.800 -0.055 0.000 2.218 133 G HA2 -0.244 3.709 3.960 -0.012 0.000 0.216 133 G HA3 -0.244 3.709 3.960 -0.012 0.000 0.216 133 G C 0.055 174.917 174.900 -0.063 0.000 0.994 133 G CA -0.002 45.067 45.100 -0.052 0.000 0.637 133 G HN 0.578 nan 8.290 nan 0.000 0.505 134 V N 2.601 122.465 119.914 -0.083 0.000 2.694 134 V HA 0.271 4.384 4.120 -0.012 0.000 0.306 134 V C 0.499 176.534 176.094 -0.098 0.000 1.054 134 V CA 0.366 62.606 62.300 -0.100 0.000 1.161 134 V CB 1.444 33.180 31.823 -0.145 0.000 0.916 134 V HN 0.396 nan 8.190 nan 0.000 0.490 135 Q N 3.343 123.091 119.800 -0.086 0.000 2.278 135 Q HA 0.467 4.799 4.340 -0.012 0.000 0.257 135 Q C -0.565 175.376 176.000 -0.099 0.000 0.928 135 Q CA -0.153 55.602 55.803 -0.079 0.000 0.932 135 Q CB 1.597 30.303 28.738 -0.053 0.000 1.221 135 Q HN 0.850 nan 8.270 nan 0.000 0.434 136 c N 1.553 120.080 118.600 -0.121 0.000 3.108 136 c HA 0.680 5.243 4.570 -0.012 0.000 0.321 136 c C -0.624 173.373 174.090 -0.154 0.000 1.357 136 c CA -0.794 55.443 56.329 -0.154 0.000 1.562 136 c CB 1.619 43.996 42.510 -0.221 0.000 2.003 136 c HN 0.724 nan 8.230 nan 0.000 0.460 137 L N 1.813 122.916 121.223 -0.200 0.000 2.349 137 L HA 0.746 5.078 4.340 -0.012 0.000 0.278 137 L C 0.131 176.855 176.870 -0.242 0.000 0.996 137 L CA -0.003 54.703 54.840 -0.223 0.000 0.825 137 L CB 0.996 42.862 42.059 -0.323 0.000 1.243 137 L HN 0.926 nan 8.230 nan 0.000 0.412 138 A N 6.182 128.906 122.820 -0.160 0.000 2.282 138 A HA 0.974 5.287 4.320 -0.012 0.000 0.319 138 A C -0.470 177.042 177.584 -0.121 0.000 1.121 138 A CA -0.423 51.565 52.037 -0.082 0.000 0.836 138 A CB 1.060 20.092 19.000 0.054 0.000 1.146 138 A HN 0.841 nan 8.150 nan 0.000 0.494 139 M N -0.368 119.178 119.600 -0.091 0.000 2.732 139 M HA 0.795 5.267 4.480 -0.012 0.000 0.272 139 M C -0.415 175.807 176.300 -0.130 0.000 1.203 139 M CA -0.105 55.102 55.300 -0.155 0.000 0.841 139 M CB 1.762 34.205 32.600 -0.262 0.000 1.685 139 M HN 1.923 nan 8.290 nan 0.000 0.492 140 G N 0.048 108.704 108.800 -0.239 0.000 2.321 140 G HA2 0.306 4.259 3.960 -0.012 0.000 0.298 140 G HA3 0.306 4.259 3.960 -0.012 0.000 0.298 140 G C -2.000 172.727 174.900 -0.289 0.000 1.385 140 G CA -0.771 44.206 45.100 -0.206 0.000 0.856 140 G HN 0.867 nan 8.290 nan 0.000 0.584 141 W N 1.313 122.526 121.300 -0.143 0.000 3.067 141 W HA 0.393 5.049 4.660 -0.007 0.000 0.417 141 W C 1.150 177.562 176.519 -0.179 0.000 1.029 141 W CA -0.081 57.090 57.345 -0.290 0.000 1.992 141 W CB 0.749 29.790 29.460 -0.699 0.000 1.122 141 W HN 0.847 nan 8.180 nan 0.000 0.681 142 G N 0.791 109.677 108.800 0.143 0.000 2.631 142 G HA2 0.228 4.181 3.960 -0.012 0.000 0.271 142 G HA3 0.228 4.181 3.960 -0.012 0.000 0.271 142 G C -0.380 174.598 174.900 0.130 0.000 1.302 142 G CA -0.614 44.591 45.100 0.174 0.000 1.002 142 G HN -0.127 nan 8.290 nan 0.000 0.519 143 L N -0.552 120.761 121.223 0.149 0.000 2.559 143 L HA 0.017 4.350 4.340 -0.012 0.000 0.282 143 L C 1.709 178.626 176.870 0.079 0.000 1.232 143 L CA 0.524 55.443 54.840 0.132 0.000 0.885 143 L CB 0.615 42.786 42.059 0.188 0.000 1.131 143 L HN 0.406 nan 8.230 nan 0.000 0.498 144 L N 2.718 123.983 121.223 0.069 0.000 2.554 144 L HA 0.223 4.556 4.340 -0.012 0.000 0.226 144 L C 0.963 177.857 176.870 0.040 0.000 1.137 144 L CA 0.411 55.278 54.840 0.044 0.000 0.863 144 L CB -0.476 41.607 42.059 0.040 0.000 0.985 144 L HN 0.813 nan 8.230 nan 0.000 0.451 145 G N -1.242 107.590 108.800 0.055 0.000 2.600 145 G HA2 0.232 4.185 3.960 -0.012 0.000 0.293 145 G HA3 0.232 4.185 3.960 -0.012 0.000 0.293 145 G C -0.663 174.280 174.900 0.072 0.000 1.408 145 G CA -0.730 44.400 45.100 0.050 0.000 0.782 145 G HN -0.130 nan 8.290 nan 0.000 0.482 146 R N 0.590 121.130 120.500 0.065 0.000 2.386 146 R HA 0.078 4.411 4.340 -0.012 0.000 0.216 146 R C 0.137 176.494 176.300 0.095 0.000 1.119 146 R CA 0.896 57.050 56.100 0.090 0.000 1.158 146 R CB -0.583 29.759 30.300 0.070 0.000 1.057 146 R HN 0.598 nan 8.270 nan 0.000 0.489 147 N N -0.937 117.814 118.700 0.086 0.000 3.823 147 N HA -0.015 4.718 4.740 -0.012 0.000 0.116 147 N C -1.391 174.156 175.510 0.062 0.000 1.023 147 N CA -0.452 52.641 53.050 0.073 0.000 2.421 147 N CB -0.419 38.102 38.487 0.056 0.000 1.535 147 N HN 0.062 nan 8.380 nan 0.000 0.759 151 I N 1.210 121.844 120.570 0.106 0.000 2.692 151 I HA 0.352 4.515 4.170 -0.012 0.000 0.284 151 I C 1.274 177.444 176.117 0.088 0.000 1.159 151 I CA -0.101 61.268 61.300 0.116 0.000 1.423 151 I CB 1.173 39.254 38.000 0.134 0.000 1.380 151 I HN 0.669 nan 8.210 nan 0.000 0.580 152 A N 4.618 127.498 122.820 0.100 0.000 2.322 152 A HA 0.349 4.662 4.320 -0.012 0.000 0.269 152 A C 0.924 178.585 177.584 0.128 0.000 1.094 152 A CA -0.264 51.833 52.037 0.100 0.000 0.807 152 A CB 0.723 19.777 19.000 0.090 0.000 1.047 152 A HN 0.804 nan 8.150 nan 0.000 0.487 153 S N -0.212 115.541 115.700 0.088 0.000 2.412 153 S HA 0.069 4.532 4.470 -0.012 0.000 0.223 153 S C 0.657 175.327 174.600 0.116 0.000 1.048 153 S CA 0.486 58.717 58.200 0.051 0.000 0.954 153 S CB 0.003 63.209 63.200 0.011 0.000 0.840 153 S HN 0.525 nan 8.310 nan 0.000 0.503 154 V N 3.555 123.500 119.914 0.051 0.000 2.509 154 V HA 0.311 4.423 4.120 -0.012 0.000 0.284 154 V C -0.071 175.957 176.094 -0.109 0.000 1.047 154 V CA -0.829 61.408 62.300 -0.105 0.000 0.952 154 V CB 1.154 32.854 31.823 -0.204 0.000 0.988 154 V HN 0.345 nan 8.190 nan 0.000 0.469 155 L N 5.706 126.756 121.223 -0.288 0.000 2.578 155 L HA 0.085 4.417 4.340 -0.012 0.000 0.279 155 L C 0.226 176.885 176.870 -0.352 0.000 1.227 155 L CA 1.058 55.453 54.840 -0.742 0.000 0.900 155 L CB 0.120 41.755 42.059 -0.707 0.000 1.144 155 L HN 0.653 nan 8.230 nan 0.000 0.496 156 Q N 4.748 124.342 119.800 -0.344 0.000 2.257 156 Q HA 0.473 4.805 4.340 -0.012 0.000 0.262 156 Q C -0.823 175.102 176.000 -0.125 0.000 0.997 156 Q CA -0.540 55.171 55.803 -0.153 0.000 0.873 156 Q CB 2.012 30.684 28.738 -0.109 0.000 1.312 156 Q HN 0.788 nan 8.270 nan 0.000 0.450 157 E N 0.637 120.809 120.200 -0.045 0.000 2.369 157 E HA 0.766 5.108 4.350 -0.012 0.000 0.270 157 E C -1.387 175.193 176.600 -0.034 0.000 0.909 157 E CA -1.064 55.307 56.400 -0.048 0.000 0.775 157 E CB 2.098 31.824 29.700 0.044 0.000 1.270 157 E HN 0.269 nan 8.360 nan 0.000 0.445 158 L N 1.569 122.759 121.223 -0.056 0.000 2.526 158 L HA 0.446 4.779 4.340 -0.012 0.000 0.263 158 L C -1.969 174.873 176.870 -0.047 0.000 0.943 158 L CA -0.336 54.483 54.840 -0.035 0.000 0.859 158 L CB 2.215 44.259 42.059 -0.026 0.000 1.313 158 L HN 0.605 nan 8.230 nan 0.000 0.406 159 N N 2.804 121.485 118.700 -0.032 0.000 2.470 159 N HA 0.576 5.309 4.740 -0.012 0.000 0.268 159 N C -0.673 174.813 175.510 -0.040 0.000 1.136 159 N CA 0.104 53.131 53.050 -0.039 0.000 0.961 159 N CB 1.226 39.700 38.487 -0.022 0.000 1.067 159 N HN 0.524 nan 8.380 nan 0.000 0.468 160 V N -0.727 119.152 119.914 -0.059 0.000 3.102 160 V HA 0.749 4.862 4.120 -0.012 0.000 0.312 160 V C -0.231 175.821 176.094 -0.070 0.000 1.135 160 V CA -0.731 61.537 62.300 -0.053 0.000 1.022 160 V CB 2.130 33.925 31.823 -0.046 0.000 1.056 160 V HN 0.463 nan 8.190 nan 0.000 0.436 161 T N 1.541 116.061 114.554 -0.058 0.000 2.824 161 T HA 0.589 4.932 4.350 -0.012 0.000 0.282 161 T C -0.350 174.308 174.700 -0.070 0.000 0.993 161 T CA -0.375 61.686 62.100 -0.065 0.000 0.967 161 T CB 1.576 70.416 68.868 -0.046 0.000 0.960 161 T HN 0.758 nan 8.240 nan 0.000 0.441 162 V N 4.174 124.033 119.914 -0.092 0.000 2.655 162 V HA 0.362 4.475 4.120 -0.012 0.000 0.300 162 V C 0.366 176.425 176.094 -0.059 0.000 1.044 162 V CA -0.134 62.111 62.300 -0.092 0.000 1.095 162 V CB 0.704 32.453 31.823 -0.123 0.000 0.952 162 V HN 0.752 nan 8.190 nan 0.000 0.485 163 V N 1.765 121.656 119.914 -0.039 0.000 2.789 163 V HA 0.628 4.741 4.120 -0.012 0.000 0.311 163 V C 0.434 176.520 176.094 -0.014 0.000 1.073 163 V CA 0.115 62.401 62.300 -0.023 0.000 0.921 163 V CB 1.589 33.405 31.823 -0.011 0.000 1.009 163 V HN 0.846 nan 8.190 nan 0.000 0.426 164 T N -0.788 113.758 114.554 -0.012 0.000 3.022 164 T HA 0.191 4.533 4.350 -0.012 0.000 0.250 164 T C 0.959 175.665 174.700 0.010 0.000 1.060 164 T CA 0.790 62.888 62.100 -0.004 0.000 1.013 164 T CB 0.174 69.035 68.868 -0.011 0.000 0.982 164 T HN 0.857 nan 8.240 nan 0.000 0.508 165 S N 0.960 116.666 115.700 0.010 0.000 2.565 165 S HA 0.573 5.035 4.470 -0.012 0.000 0.274 165 S C -0.014 174.609 174.600 0.037 0.000 1.309 165 S CA -0.577 57.634 58.200 0.019 0.000 1.043 165 S CB -0.245 62.960 63.200 0.009 0.000 0.939 165 S HN 0.518 nan 8.310 nan 0.000 0.504 178 R N 0.528 121.051 120.500 0.039 0.000 2.241 178 R HA -0.042 4.291 4.340 -0.012 0.000 0.224 178 R C 1.241 177.557 176.300 0.026 0.000 1.101 178 R CA 1.729 57.842 56.100 0.023 0.000 0.995 178 R CB -0.385 29.921 30.300 0.010 0.000 0.870 178 R HN 0.773 nan 8.270 nan 0.000 0.463 179 S N -0.822 114.909 115.700 0.052 0.000 2.631 179 S HA 0.127 4.589 4.470 -0.012 0.000 0.217 179 S C 0.260 174.929 174.600 0.114 0.000 0.958 179 S CA -0.443 57.800 58.200 0.071 0.000 0.920 179 S CB -0.059 63.196 63.200 0.091 0.000 0.776 179 S HN 0.204 nan 8.310 nan 0.000 0.517 180 N N -0.573 118.188 118.700 0.101 0.000 2.455 180 N HA 0.597 5.329 4.740 -0.012 0.000 0.278 180 N C -1.996 173.562 175.510 0.079 0.000 1.291 180 N CA -0.802 52.319 53.050 0.118 0.000 0.780 180 N CB 2.331 40.888 38.487 0.115 0.000 1.520 180 N HN -0.063 nan 8.380 nan 0.000 0.486 181 V N 1.296 121.270 119.914 0.100 0.000 2.384 181 V HA 0.463 4.576 4.120 -0.012 0.000 0.287 181 V C -0.571 175.585 176.094 0.103 0.000 1.020 181 V CA -0.437 61.894 62.300 0.051 0.000 0.850 181 V CB 0.655 32.486 31.823 0.013 0.000 0.987 181 V HN 0.775 nan 8.190 nan 0.000 0.436 182 c N 3.554 122.186 118.600 0.053 0.000 2.529 182 c HA 0.938 5.500 4.570 -0.012 0.000 0.329 182 c C 0.523 174.641 174.090 0.046 0.000 1.194 182 c CA -0.520 55.862 56.329 0.088 0.000 1.779 182 c CB 1.780 44.311 42.510 0.034 0.000 2.322 182 c HN 0.958 nan 8.230 nan 0.000 0.500 183 T N 0.019 114.634 114.554 0.100 0.000 2.896 183 T HA 0.820 5.163 4.350 -0.012 0.000 0.297 183 T C -1.271 173.456 174.700 0.045 0.000 1.108 183 T CA -0.647 61.475 62.100 0.037 0.000 1.004 183 T CB 1.636 70.509 68.868 0.008 0.000 1.159 183 T HN 0.602 nan 8.240 nan 0.000 0.499 184 L N 1.752 122.981 121.223 0.010 0.000 2.505 184 L HA 0.749 5.082 4.340 -0.012 0.000 0.259 184 L C -0.652 176.213 176.870 -0.007 0.000 0.952 184 L CA -0.558 54.285 54.840 0.005 0.000 0.840 184 L CB 2.005 44.062 42.059 -0.002 0.000 1.358 184 L HN 0.766 nan 8.230 nan 0.000 0.409 185 V N 3.156 123.066 119.914 -0.006 0.000 6.536 185 V HA 0.587 4.700 4.120 -0.012 0.000 0.272 185 V C -0.036 176.050 176.094 -0.014 0.000 1.632 185 V CA -0.079 62.215 62.300 -0.011 0.000 0.586 185 V CB 0.389 32.208 31.823 -0.008 0.000 1.502 185 V HN 1.049 nan 8.190 nan 0.000 0.368 186 R N 0.723 121.218 120.500 -0.009 0.000 2.731 186 R HA -0.265 4.068 4.340 -0.012 0.000 0.366 186 R C -0.597 175.700 176.300 -0.006 0.000 0.928 186 R CA 0.736 56.832 56.100 -0.006 0.000 1.075 186 R CB -0.870 29.428 30.300 -0.004 0.000 0.874 186 R HN 0.670 nan 8.270 nan 0.000 0.399 187 Q N 0.893 120.691 119.800 -0.003 0.000 2.314 187 Q HA 0.620 4.953 4.340 -0.012 0.000 0.257 187 Q C -0.395 175.604 176.000 -0.001 0.000 0.975 187 Q CA 0.150 55.953 55.803 -0.001 0.000 0.933 187 Q CB 1.878 30.619 28.738 0.003 0.000 1.195 187 Q HN 0.664 nan 8.270 nan 0.000 0.426 188 A N 1.798 124.616 122.820 -0.003 0.000 2.608 188 A HA 0.929 5.242 4.320 -0.012 0.000 0.292 188 A C -0.686 176.894 177.584 -0.008 0.000 1.066 188 A CA -0.005 52.029 52.037 -0.005 0.000 0.676 188 A CB 1.809 20.806 19.000 -0.004 0.000 1.277 188 A HN 0.795 nan 8.150 nan 0.000 0.413 189 G N -1.206 107.586 108.800 -0.014 0.000 2.324 189 G HA2 0.630 4.583 3.960 -0.012 0.000 0.293 189 G HA3 0.630 4.583 3.960 -0.012 0.000 0.293 189 G C -0.393 174.482 174.900 -0.042 0.000 1.297 189 G CA 0.437 45.526 45.100 -0.018 0.000 0.853 189 G HN 2.174 nan 8.290 nan 0.000 0.535 190 V N -2.406 117.467 119.914 -0.069 0.000 3.264 190 V HA 0.781 4.894 4.120 -0.012 0.000 0.304 190 V C 0.729 176.718 176.094 -0.176 0.000 1.086 190 V CA -0.000 62.234 62.300 -0.110 0.000 1.090 190 V CB 0.849 32.570 31.823 -0.171 0.000 1.112 190 V HN 1.670 nan 8.190 nan 0.000 0.472 191 C N 1.118 120.307 119.300 -0.186 0.000 3.316 191 C HA 0.669 5.122 4.460 -0.012 0.000 0.360 191 C C -0.546 174.281 174.990 -0.272 0.000 1.560 191 C CA -0.915 57.915 59.018 -0.313 0.000 1.229 191 C CB 1.356 29.005 27.740 -0.152 0.000 1.823 191 C HN 0.861 nan 8.230 nan 0.000 0.440 192 F N 2.199 122.172 119.950 0.039 0.000 2.612 192 F HA 0.419 4.939 4.527 -0.013 0.000 0.389 192 F C 1.643 177.507 175.800 0.108 0.000 1.055 192 F CA 2.000 60.037 58.000 0.062 0.000 1.232 192 F CB -0.275 38.765 39.000 0.067 0.000 1.044 192 F HN 1.034 nan 8.300 nan 0.000 0.560 193 G N 1.334 110.306 108.800 0.286 0.000 2.213 193 G HA2 -0.222 3.731 3.960 -0.012 0.000 0.226 193 G HA3 -0.222 3.731 3.960 -0.012 0.000 0.226 193 G C 0.066 175.149 174.900 0.304 0.000 0.992 193 G CA -0.128 45.159 45.100 0.312 0.000 0.632 193 G HN 0.538 nan 8.290 nan 0.000 0.511 197 S N 3.035 118.797 115.700 0.104 0.000 2.580 197 S HA 0.516 4.979 4.470 -0.012 0.000 0.274 197 S C -2.188 172.506 174.600 0.157 0.000 1.329 197 S CA -0.665 57.616 58.200 0.134 0.000 1.036 197 S CB 1.678 64.946 63.200 0.113 0.000 0.919 197 S HN 0.289 nan 8.310 nan 0.000 0.515 198 P HA 0.263 nan 4.420 nan 0.000 0.274 198 P C -1.113 176.217 177.300 0.049 0.000 1.231 198 P CA -0.573 62.587 63.100 0.099 0.000 0.790 198 P CB 0.609 32.365 31.700 0.093 0.000 0.951 199 L N 3.650 124.847 121.223 -0.044 0.000 2.319 199 L HA 0.341 4.674 4.340 -0.012 0.000 0.281 199 L C -0.973 175.774 176.870 -0.205 0.000 1.005 199 L CA -0.677 54.027 54.840 -0.227 0.000 0.828 199 L CB 1.428 43.114 42.059 -0.621 0.000 1.227 199 L HN 0.039 nan 8.230 nan 0.000 0.415 200 V N 4.405 124.188 119.914 -0.217 0.000 2.383 200 V HA 0.459 4.571 4.120 -0.012 0.000 0.275 200 V C -0.387 175.619 176.094 -0.147 0.000 1.036 200 V CA -0.362 61.825 62.300 -0.188 0.000 0.889 200 V CB 0.993 32.682 31.823 -0.225 0.000 0.985 200 V HN 0.886 nan 8.190 nan 0.000 0.459 201 c N 5.791 124.357 118.600 -0.057 0.000 2.397 201 c HA 0.625 5.187 4.570 -0.012 0.000 0.325 201 c C 0.221 174.325 174.090 0.024 0.000 1.201 201 c CA -1.119 55.183 56.329 -0.046 0.000 1.377 201 c CB 0.218 42.664 42.510 -0.107 0.000 2.038 201 c HN 1.059 nan 8.230 nan 0.000 0.457 208 L N 1.780 122.979 121.223 -0.040 0.000 2.333 208 L HA 0.599 4.932 4.340 -0.012 0.000 0.269 208 L C -0.158 176.601 176.870 -0.186 0.000 1.010 208 L CA -1.437 53.323 54.840 -0.134 0.000 0.818 208 L CB 2.052 44.017 42.059 -0.158 0.000 1.306 208 L HN -0.170 nan 8.230 nan 0.000 0.430 209 I N 2.381 122.784 120.570 -0.277 0.000 2.311 209 I HA 0.046 4.209 4.170 -0.012 0.000 0.297 209 I C 1.048 177.032 176.117 -0.222 0.000 1.131 209 I CA 0.293 61.445 61.300 -0.245 0.000 1.289 209 I CB -0.264 37.581 38.000 -0.259 0.000 1.446 209 I HN 0.613 nan 8.210 nan 0.000 0.524 210 H N 3.906 122.898 119.070 -0.130 0.000 2.592 210 H HA 0.308 4.856 4.556 -0.012 0.000 0.265 210 H C 0.983 176.267 175.328 -0.073 0.000 0.955 210 H CA 0.285 56.273 56.048 -0.100 0.000 1.175 210 H CB 1.488 31.172 29.762 -0.131 0.000 1.433 210 H HN 0.655 nan 8.280 nan 0.000 0.537 211 G N 0.111 108.918 108.800 0.013 0.000 2.690 211 G HA2 0.537 4.490 3.960 -0.012 0.000 0.291 211 G HA3 0.537 4.490 3.960 -0.012 0.000 0.291 211 G C -1.375 173.644 174.900 0.198 0.000 1.403 211 G CA -0.585 44.567 45.100 0.086 0.000 0.864 211 G HN 0.059 nan 8.290 nan 0.000 0.480 212 I N 1.295 122.065 120.570 0.334 0.000 2.468 212 I HA 0.456 4.619 4.170 -0.012 0.000 0.285 212 I C 0.717 176.992 176.117 0.263 0.000 1.039 212 I CA -0.874 60.587 61.300 0.269 0.000 1.074 212 I CB 1.971 40.068 38.000 0.161 0.000 1.228 212 I HN 0.682 nan 8.210 nan 0.000 0.436 213 A N 4.149 127.070 122.820 0.169 0.000 2.573 213 A HA 0.159 4.472 4.320 -0.012 0.000 0.250 213 A C 0.942 178.378 177.584 -0.247 0.000 1.049 213 A CA 0.829 52.645 52.037 -0.368 0.000 0.767 213 A CB 0.407 19.247 19.000 -0.267 0.000 0.965 213 A HN 0.812 nan 8.150 nan 0.000 0.514 214 S N 1.709 117.197 115.700 -0.354 0.000 2.979 214 S HA 0.607 5.070 4.470 -0.012 0.000 0.243 214 S C 0.084 174.686 174.600 0.004 0.000 1.036 214 S CA 0.840 58.991 58.200 -0.081 0.000 0.846 214 S CB 0.003 63.261 63.200 0.096 0.000 0.806 214 S HN 1.389 nan 8.310 nan 0.000 0.568 215 F N 1.107 120.914 119.950 -0.238 0.000 2.713 215 F HA 0.775 5.295 4.527 -0.013 0.000 0.311 215 F C -0.968 174.706 175.800 -0.210 0.000 1.141 215 F CA -1.301 56.578 58.000 -0.202 0.000 0.939 215 F CB 1.267 40.198 39.000 -0.115 0.000 1.325 215 F HN 0.083 nan 8.300 nan 0.000 0.453 216 V N -0.178 119.735 119.914 -0.002 0.000 3.113 216 V HA 0.863 4.976 4.120 -0.012 0.000 0.316 216 V C -0.869 175.275 176.094 0.084 0.000 1.125 216 V CA -1.208 61.048 62.300 -0.073 0.000 1.026 216 V CB 2.121 33.843 31.823 -0.168 0.000 1.080 216 V HN 1.016 nan 8.190 nan 0.000 0.444 217 R N 0.280 120.800 120.500 0.034 0.000 2.673 217 R HA 0.664 4.997 4.340 -0.012 0.000 0.281 217 R C 0.498 176.829 176.300 0.051 0.000 0.991 217 R CA -0.313 55.752 56.100 -0.059 0.000 0.896 217 R CB 1.856 31.944 30.300 -0.354 0.000 1.201 217 R HN 1.731 nan 8.270 nan 0.000 0.457 218 G N 1.219 110.045 108.800 0.044 0.000 2.176 218 G HA2 -0.170 3.783 3.960 -0.012 0.000 0.252 218 G HA3 -0.170 3.783 3.960 -0.012 0.000 0.252 218 G C 0.726 175.711 174.900 0.141 0.000 1.024 218 G CA 0.521 45.732 45.100 0.186 0.000 0.755 218 G HN 1.299 nan 8.290 nan 0.000 0.507 219 G N 0.323 109.185 108.800 0.104 0.000 2.779 219 G HA2 0.160 4.113 3.960 -0.012 0.000 0.284 219 G HA3 0.160 4.113 3.960 -0.012 0.000 0.284 219 G C 1.599 176.515 174.900 0.027 0.000 1.326 219 G CA 2.472 47.632 45.100 0.099 0.000 0.983 219 G HN 2.235 nan 8.290 nan 0.000 0.555 220 A N 0.255 123.058 122.820 -0.027 0.000 1.973 220 A HA 0.074 4.387 4.320 -0.012 0.000 0.259 220 A C 2.199 179.792 177.584 0.015 0.000 1.242 220 A CA 2.329 54.363 52.037 -0.005 0.000 0.825 220 A CB -1.343 17.654 19.000 -0.005 0.000 1.049 220 A HN 2.453 nan 8.150 nan 0.000 0.339 221 S N -0.599 115.120 115.700 0.033 0.000 2.402 221 S HA 0.245 4.708 4.470 -0.012 0.000 0.229 221 S C 1.932 176.536 174.600 0.008 0.000 1.021 221 S CA 1.091 59.317 58.200 0.044 0.000 0.974 221 S CB -0.513 62.749 63.200 0.103 0.000 0.800 221 S HN 2.422 nan 8.310 nan 0.000 0.484 222 G N 0.395 109.192 108.800 -0.004 0.000 2.159 222 G HA2 -0.226 3.727 3.960 -0.012 0.000 0.256 222 G HA3 -0.226 3.727 3.960 -0.012 0.000 0.256 222 G C 0.351 175.214 174.900 -0.061 0.000 0.977 222 G CA 0.550 45.636 45.100 -0.025 0.000 0.652 222 G HN 0.765 nan 8.290 nan 0.000 0.531 223 L N -1.684 119.482 121.223 -0.095 0.000 2.666 223 L HA 0.628 4.961 4.340 -0.012 0.000 0.184 223 L C 0.520 177.215 176.870 -0.291 0.000 1.092 223 L CA -0.047 54.648 54.840 -0.242 0.000 0.857 223 L CB 0.037 41.866 42.059 -0.383 0.000 1.281 223 L HN 0.084 nan 8.230 nan 0.000 0.489 224 Y N 3.235 123.536 120.300 0.003 0.000 2.336 224 Y HA 0.468 5.010 4.550 -0.012 0.000 0.335 224 Y C -1.985 173.905 175.900 -0.017 0.000 1.046 224 Y CA -3.055 55.047 58.100 0.002 0.000 1.198 224 Y CB -0.170 38.300 38.460 0.017 0.000 1.182 224 Y HN 0.170 nan 8.280 nan 0.000 0.502 225 P HA 0.029 nan 4.420 nan 0.000 0.274 225 P C -0.748 176.555 177.300 0.004 0.000 1.231 225 P CA -0.328 62.806 63.100 0.057 0.000 0.790 225 P CB 1.158 32.886 31.700 0.046 0.000 0.951 226 D N 0.099 120.488 120.400 -0.018 0.000 2.341 226 D HA 0.369 5.002 4.640 -0.012 0.000 0.245 226 D C 0.123 176.294 176.300 -0.216 0.000 1.106 226 D CA 0.304 54.209 54.000 -0.159 0.000 0.905 226 D CB 0.686 41.417 40.800 -0.115 0.000 1.202 226 D HN 0.359 nan 8.370 nan 0.000 0.426 227 A N 1.933 124.386 122.820 -0.611 0.000 2.330 227 A HA 0.660 4.972 4.320 -0.012 0.000 0.327 227 A C -1.102 176.126 177.584 -0.594 0.000 1.155 227 A CA -0.574 51.085 52.037 -0.631 0.000 0.803 227 A CB 0.474 18.593 19.000 -1.469 0.000 1.208 227 A HN 0.376 nan 8.150 nan 0.000 0.477 228 F N 0.734 120.567 119.950 -0.195 0.000 2.577 228 F HA 0.651 5.171 4.527 -0.013 0.000 0.318 228 F C 0.726 176.545 175.800 0.032 0.000 1.065 228 F CA -0.598 57.363 58.000 -0.066 0.000 0.929 228 F CB 2.049 41.025 39.000 -0.040 0.000 1.237 228 F HN 0.714 nan 8.300 nan 0.000 0.468 229 A N 3.075 126.062 122.820 0.278 0.000 2.488 229 A HA 0.418 4.730 4.320 -0.012 0.000 0.249 229 A C -2.376 175.404 177.584 0.327 0.000 1.083 229 A CA -1.261 50.961 52.037 0.308 0.000 0.768 229 A CB -0.558 18.598 19.000 0.259 0.000 1.017 229 A HN 0.408 nan 8.150 nan 0.000 0.496 230 P HA 0.131 nan 4.420 nan 0.000 0.260 230 P C 0.946 178.347 177.300 0.167 0.000 1.651 230 P CA -0.107 63.092 63.100 0.165 0.000 1.139 230 P CB 0.570 32.292 31.700 0.036 0.000 1.756 231 V N 3.938 123.987 119.914 0.224 0.000 2.317 231 V HA -0.332 3.781 4.120 -0.012 0.000 0.251 231 V C 2.696 178.849 176.094 0.098 0.000 1.065 231 V CA 2.749 65.189 62.300 0.234 0.000 1.049 231 V CB -1.519 30.361 31.823 0.095 0.000 0.651 231 V HN 0.455 nan 8.190 nan 0.000 0.450 232 A N -1.036 121.785 122.820 0.001 0.000 1.978 232 A HA -0.310 4.003 4.320 -0.012 0.000 0.220 232 A C 2.153 179.674 177.584 -0.106 0.000 1.170 232 A CA 1.999 54.009 52.037 -0.045 0.000 0.636 232 A CB -0.491 18.522 19.000 0.022 0.000 0.810 232 A HN 0.666 nan 8.150 nan 0.000 0.448 233 Q N -2.021 117.614 119.800 -0.274 0.000 2.369 233 Q HA -0.015 4.317 4.340 -0.012 0.000 0.206 233 Q C 0.227 175.896 176.000 -0.551 0.000 0.963 233 Q CA 0.761 56.269 55.803 -0.492 0.000 0.894 233 Q CB 0.000 28.275 28.738 -0.772 0.000 0.965 233 Q HN 0.788 nan 8.270 nan 0.000 0.475 234 F N -1.907 118.091 119.950 0.079 0.000 2.654 234 F HA 0.122 4.642 4.527 -0.011 0.000 0.303 234 F C 1.430 177.349 175.800 0.199 0.000 1.099 234 F CA -0.320 57.776 58.000 0.159 0.000 1.270 234 F CB 0.166 39.287 39.000 0.201 0.000 1.024 234 F HN -0.191 nan 8.300 nan 0.000 0.548 235 V N 0.469 120.495 119.914 0.185 0.000 2.343 235 V HA -0.297 3.816 4.120 -0.012 0.000 0.247 235 V C 2.195 178.338 176.094 0.082 0.000 1.051 235 V CA 1.941 64.301 62.300 0.100 0.000 1.036 235 V CB -0.405 31.427 31.823 0.015 0.000 0.654 235 V HN 0.364 nan 8.190 nan 0.000 0.451 236 N N -1.076 117.683 118.700 0.099 0.000 2.166 236 N HA -0.215 4.518 4.740 -0.012 0.000 0.186 236 N C 1.444 177.020 175.510 0.110 0.000 1.019 236 N CA 1.708 54.803 53.050 0.075 0.000 0.856 236 N CB -0.433 38.100 38.487 0.077 0.000 0.993 236 N HN 0.743 nan 8.380 nan 0.000 0.426 237 W N 2.077 123.389 121.300 0.020 0.000 2.379 237 W HA 0.036 4.688 4.660 -0.012 0.000 0.307 237 W C 1.981 178.461 176.519 -0.066 0.000 1.200 237 W CA 0.929 58.281 57.345 0.012 0.000 1.297 237 W CB -0.581 28.933 29.460 0.090 0.000 1.140 237 W HN -0.086 nan 8.180 nan 0.000 0.507 238 I N 0.865 121.341 120.570 -0.156 0.000 2.163 238 I HA -0.358 3.804 4.170 -0.012 0.000 0.243 238 I C 2.119 177.961 176.117 -0.459 0.000 1.085 238 I CA 1.999 63.021 61.300 -0.463 0.000 1.347 238 I CB -0.750 37.154 38.000 -0.161 0.000 1.044 238 I HN -0.063 nan 8.210 nan 0.000 0.408 239 D N 0.503 120.749 120.400 -0.256 0.000 2.178 239 D HA -0.151 4.482 4.640 -0.012 0.000 0.201 239 D C 2.356 178.495 176.300 -0.268 0.000 0.980 239 D CA 1.771 55.634 54.000 -0.229 0.000 0.842 239 D CB -0.235 40.490 40.800 -0.125 0.000 0.948 239 D HN 0.391 nan 8.370 nan 0.000 0.472 240 S N -0.261 115.278 115.700 -0.268 0.000 2.447 240 S HA -0.059 4.404 4.470 -0.012 0.000 0.233 240 S C 2.055 176.432 174.600 -0.370 0.000 1.006 240 S CA 0.456 58.512 58.200 -0.241 0.000 0.957 240 S CB -0.294 62.815 63.200 -0.152 0.000 0.773 240 S HN 0.266 nan 8.310 nan 0.000 0.507 241 I N 1.374 121.571 120.570 -0.622 0.000 2.628 241 I HA 0.161 4.324 4.170 -0.012 0.000 0.255 241 I C 2.192 177.743 176.117 -0.944 0.000 1.119 241 I CA 0.751 61.517 61.300 -0.890 0.000 1.448 241 I CB -0.134 37.030 38.000 -1.394 0.000 1.133 241 I HN 0.340 nan 8.210 nan 0.000 0.438 242 I N -1.399 118.635 120.570 -0.893 0.000 3.684 242 I HA 0.187 4.349 4.170 -0.012 0.000 0.304 242 I C 0.235 176.173 176.117 -0.298 0.000 1.278 242 I CA 0.013 60.864 61.300 -0.749 0.000 1.272 242 I CB -0.175 37.457 38.000 -0.612 0.000 1.029 242 I HN 0.332 nan 8.210 nan 0.000 0.458 243 Q N 0.000 119.642 119.800 -0.264 0.000 2.315 243 Q HA 0.000 4.333 4.340 -0.012 0.000 0.214 243 Q CA 0.000 55.717 55.803 -0.143 0.000 1.022 243 Q CB 0.000 28.694 28.738 -0.073 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481