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 3csi_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASCLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYVSLIYTN YEVGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.056 177.300 -0.406 0.000 1.155 1 P CA 0.000 62.968 63.100 -0.220 0.000 0.800 1 P CB 0.000 31.593 31.700 -0.178 0.000 0.726 2 P HA 0.383 nan 4.420 nan 0.000 0.282 2 P C -1.041 176.038 177.300 -0.369 0.000 1.259 2 P CA -0.387 62.511 63.100 -0.338 0.000 0.826 2 P CB 1.183 32.789 31.700 -0.157 0.000 1.064 3 Y N -0.839 119.430 120.300 -0.052 0.000 2.360 3 Y HA 0.492 5.019 4.550 -0.039 0.000 0.337 3 Y C 0.724 176.538 175.900 -0.144 0.000 1.039 3 Y CA -0.367 57.614 58.100 -0.198 0.000 1.109 3 Y CB 1.590 40.032 38.460 -0.030 0.000 1.201 3 Y HN 0.165 nan 8.280 nan 0.000 0.458 4 T N 2.907 117.341 114.554 -0.200 0.000 2.841 4 T HA 0.505 4.832 4.350 -0.038 0.000 0.285 4 T C -0.944 173.688 174.700 -0.113 0.000 0.991 4 T CA -0.684 61.371 62.100 -0.076 0.000 0.966 4 T CB 1.177 69.990 68.868 -0.092 0.000 0.962 4 T HN 0.297 nan 8.240 nan 0.000 0.438 5 V N 4.002 124.011 119.914 0.158 0.000 2.370 5 V HA 0.420 4.517 4.120 -0.038 0.000 0.279 5 V C -0.145 176.043 176.094 0.157 0.000 1.029 5 V CA -0.697 61.734 62.300 0.219 0.000 0.870 5 V CB 1.448 33.449 31.823 0.296 0.000 0.984 5 V HN 0.730 nan 8.190 nan 0.000 0.451 6 V N 6.289 126.267 119.914 0.106 0.000 2.328 6 V HA 0.575 4.672 4.120 -0.038 0.000 0.278 6 V C -0.758 175.397 176.094 0.102 0.000 1.021 6 V CA -0.530 61.817 62.300 0.078 0.000 0.838 6 V CB 0.937 32.784 31.823 0.039 0.000 0.999 6 V HN 0.758 nan 8.190 nan 0.000 0.447 7 Y N 4.196 124.410 120.300 -0.144 0.000 2.656 7 Y HA 0.637 5.162 4.550 -0.041 0.000 0.334 7 Y C -0.560 175.157 175.900 -0.306 0.000 1.179 7 Y CA -2.159 55.782 58.100 -0.264 0.000 1.050 7 Y CB 1.542 39.964 38.460 -0.064 0.000 1.308 7 Y HN 0.504 nan 8.280 nan 0.000 0.456 8 F N 3.934 123.514 119.950 -0.617 0.000 2.535 8 F HA 0.271 4.773 4.527 -0.042 0.000 0.332 8 F C -1.664 173.915 175.800 -0.370 0.000 1.208 8 F CA -1.493 56.189 58.000 -0.530 0.000 1.330 8 F CB -0.140 38.461 39.000 -0.665 0.000 1.167 8 F HN 0.201 nan 8.300 nan 0.000 0.597 9 P HA 0.198 nan 4.420 nan 0.000 0.225 9 P C -0.978 176.328 177.300 0.009 0.000 1.830 9 P CA 0.128 63.243 63.100 0.024 0.000 1.051 9 P CB 0.088 31.809 31.700 0.034 0.000 1.929 10 V N -0.426 119.496 119.914 0.013 0.000 3.181 10 V HA 0.487 4.584 4.120 -0.038 0.000 0.308 10 V C 1.283 177.499 176.094 0.202 0.000 1.214 10 V CA -1.180 61.155 62.300 0.058 0.000 1.053 10 V CB 2.386 34.226 31.823 0.029 0.000 1.069 10 V HN -0.017 nan 8.190 nan 0.000 0.441 11 R N 1.119 121.710 120.500 0.151 0.000 2.056 11 R HA 0.254 4.571 4.340 -0.038 0.000 0.227 11 R C 1.700 178.188 176.300 0.314 0.000 1.149 11 R CA 1.482 57.691 56.100 0.183 0.000 0.937 11 R CB -0.874 29.441 30.300 0.024 0.000 0.835 11 R HN 1.457 nan 8.270 nan 0.000 0.430 12 G N 1.139 110.111 108.800 0.285 0.000 2.661 12 G HA2 -0.409 3.529 3.960 -0.038 0.000 0.327 12 G HA3 -0.409 3.529 3.960 -0.038 0.000 0.327 12 G C 0.459 175.492 174.900 0.221 0.000 1.320 12 G CA 0.897 46.203 45.100 0.344 0.000 0.997 12 G HN 0.420 nan 8.290 nan 0.000 0.543 13 R N -0.730 119.878 120.500 0.180 0.000 2.328 13 R HA 0.215 4.532 4.340 -0.038 0.000 0.200 13 R C 1.833 177.992 176.300 -0.235 0.000 0.983 13 R CA 0.671 56.752 56.100 -0.032 0.000 1.062 13 R CB -0.366 29.921 30.300 -0.022 0.000 0.956 13 R HN 0.389 nan 8.270 nan 0.000 0.479 14 C N -0.849 118.283 119.300 -0.280 0.000 2.912 14 C HA 0.286 4.723 4.460 -0.038 0.000 0.274 14 C C 2.494 177.442 174.990 -0.069 0.000 1.248 14 C CA -0.105 58.743 59.018 -0.283 0.000 1.694 14 C CB 0.005 27.512 27.740 -0.389 0.000 2.024 14 C HN 0.560 nan 8.230 nan 0.000 0.605 15 A N 1.554 124.408 122.820 0.057 0.000 1.859 15 A HA -0.074 4.223 4.320 -0.038 0.000 0.217 15 A C 2.390 180.030 177.584 0.093 0.000 1.198 15 A CA 2.385 54.530 52.037 0.180 0.000 0.629 15 A CB -1.141 17.992 19.000 0.222 0.000 0.830 15 A HN 0.555 nan 8.150 nan 0.000 0.446 16 A N 0.049 122.882 122.820 0.022 0.000 1.883 16 A HA -0.075 4.222 4.320 -0.038 0.000 0.217 16 A C 2.168 179.643 177.584 -0.182 0.000 1.186 16 A CA 2.083 54.110 52.037 -0.016 0.000 0.624 16 A CB -0.924 18.078 19.000 0.003 0.000 0.822 16 A HN 1.188 nan 8.150 nan 0.000 0.444 17 L N -1.849 119.214 121.223 -0.267 0.000 2.141 17 L HA 0.012 4.329 4.340 -0.038 0.000 0.209 17 L C 2.153 178.649 176.870 -0.622 0.000 1.094 17 L CA 2.030 56.595 54.840 -0.460 0.000 0.763 17 L CB -0.738 41.016 42.059 -0.508 0.000 0.908 17 L HN 0.193 nan 8.230 nan 0.000 0.437 18 R N -0.264 119.931 120.500 -0.508 0.000 2.075 18 R HA -0.004 4.314 4.340 -0.038 0.000 0.232 18 R C 2.252 177.987 176.300 -0.943 0.000 1.126 18 R CA 2.044 57.718 56.100 -0.709 0.000 0.963 18 R CB -0.544 29.676 30.300 -0.134 0.000 0.858 18 R HN 0.399 nan 8.270 nan 0.000 0.435 19 M N 0.418 119.661 119.600 -0.594 0.000 2.108 19 M HA -0.194 4.263 4.480 -0.038 0.000 0.261 19 M C 2.320 178.176 176.300 -0.739 0.000 1.066 19 M CA 1.587 56.581 55.300 -0.511 0.000 1.107 19 M CB -0.349 32.202 32.600 -0.081 0.000 1.356 19 M HN 0.209 nan 8.290 nan 0.000 0.406 20 L N 0.409 120.992 121.223 -1.067 0.000 1.989 20 L HA -0.247 4.070 4.340 -0.038 0.000 0.211 20 L C 2.257 178.603 176.870 -0.873 0.000 1.071 20 L CA 1.558 55.483 54.840 -1.524 0.000 0.749 20 L CB -0.232 41.117 42.059 -1.184 0.000 0.890 20 L HN 0.287 nan 8.230 nan 0.000 0.431 21 L N -0.294 120.433 121.223 -0.827 0.000 2.042 21 L HA -0.219 4.098 4.340 -0.038 0.000 0.210 21 L C 2.829 179.462 176.870 -0.396 0.000 1.076 21 L CA 1.296 55.723 54.840 -0.689 0.000 0.749 21 L CB -0.823 40.546 42.059 -1.150 0.000 0.893 21 L HN 0.389 nan 8.230 nan 0.000 0.432 22 A N -0.233 122.302 122.820 -0.476 0.000 1.873 22 A HA -0.273 4.024 4.320 -0.038 0.000 0.215 22 A C 1.983 179.512 177.584 -0.091 0.000 1.186 22 A CA 2.010 53.960 52.037 -0.144 0.000 0.616 22 A CB -0.674 18.107 19.000 -0.365 0.000 0.823 22 A HN 0.424 nan 8.150 nan 0.000 0.442 23 D N -0.992 119.307 120.400 -0.168 0.000 2.178 23 D HA -0.118 4.499 4.640 -0.038 0.000 0.201 23 D C 1.718 178.012 176.300 -0.011 0.000 0.980 23 D CA 1.010 54.995 54.000 -0.024 0.000 0.842 23 D CB 0.008 40.875 40.800 0.112 0.000 0.948 23 D HN 0.307 nan 8.370 nan 0.000 0.472 24 Q N -0.630 119.120 119.800 -0.084 0.000 2.320 24 Q HA 0.207 4.524 4.340 -0.038 0.000 0.201 24 Q C 1.193 177.193 176.000 0.000 0.000 0.910 24 Q CA 0.626 56.402 55.803 -0.044 0.000 0.946 24 Q CB 0.592 29.270 28.738 -0.101 0.000 1.062 24 Q HN 0.387 nan 8.270 nan 0.000 0.503 25 G N 1.485 110.300 108.800 0.024 0.000 2.198 25 G HA2 -0.234 3.703 3.960 -0.038 0.000 0.260 25 G HA3 -0.234 3.703 3.960 -0.038 0.000 0.260 25 G C 0.057 175.020 174.900 0.105 0.000 1.025 25 G CA 0.118 45.258 45.100 0.066 0.000 0.769 25 G HN 0.203 nan 8.290 nan 0.000 0.507 26 Q N 0.222 120.103 119.800 0.134 0.000 2.227 26 Q HA 0.587 4.904 4.340 -0.038 0.000 0.245 26 Q C 0.629 176.853 176.000 0.374 0.000 0.926 26 Q CA 0.256 56.199 55.803 0.234 0.000 0.895 26 Q CB 1.710 30.590 28.738 0.237 0.000 1.230 26 Q HN 0.773 nan 8.270 nan 0.000 0.450 27 S N 0.715 116.626 115.700 0.351 0.000 2.525 27 S HA 0.769 5.216 4.470 -0.038 0.000 0.290 27 S C -0.817 174.095 174.600 0.520 0.000 1.152 27 S CA -0.705 57.687 58.200 0.319 0.000 1.072 27 S CB 0.762 64.035 63.200 0.121 0.000 1.027 27 S HN 0.645 nan 8.310 nan 0.000 0.500 28 W N 1.171 122.537 121.300 0.110 0.000 3.074 28 W HA 0.772 5.409 4.660 -0.038 0.000 0.332 28 W C -1.426 175.132 176.519 0.065 0.000 1.253 28 W CA -1.085 56.331 57.345 0.120 0.000 1.180 28 W CB 0.888 30.443 29.460 0.159 0.000 1.445 28 W HN 0.703 nan 8.180 nan 0.000 0.573 29 K N 1.668 122.161 120.400 0.155 0.000 2.159 29 K HA 0.342 4.639 4.320 -0.038 0.000 0.266 29 K C -0.669 176.016 176.600 0.140 0.000 0.975 29 K CA -0.169 56.135 56.287 0.028 0.000 0.865 29 K CB 1.351 33.870 32.500 0.031 0.000 1.087 29 K HN 0.411 nan 8.250 nan 0.000 0.446 30 E N 2.935 123.171 120.200 0.060 0.000 2.146 30 E HA 0.124 4.451 4.350 -0.038 0.000 0.282 30 E C -0.952 175.704 176.600 0.093 0.000 0.989 30 E CA -0.492 55.994 56.400 0.145 0.000 0.799 30 E CB 1.673 31.459 29.700 0.144 0.000 1.088 30 E HN 0.505 nan 8.360 nan 0.000 0.397 31 E N 2.349 122.611 120.200 0.103 0.000 2.102 31 E HA 0.230 4.557 4.350 -0.038 0.000 0.263 31 E C -1.047 175.592 176.600 0.065 0.000 0.894 31 E CA -0.545 55.895 56.400 0.066 0.000 0.746 31 E CB 0.932 30.662 29.700 0.051 0.000 1.129 31 E HN 0.122 nan 8.360 nan 0.000 0.416 32 V N 4.137 124.084 119.914 0.056 0.000 2.732 32 V HA 0.291 4.389 4.120 -0.038 0.000 0.297 32 V C -0.130 175.978 176.094 0.023 0.000 1.060 32 V CA -0.555 61.772 62.300 0.044 0.000 1.038 32 V CB 1.569 33.424 31.823 0.052 0.000 1.003 32 V HN 0.450 nan 8.190 nan 0.000 0.481 33 V N 3.678 123.581 119.914 -0.019 0.000 2.407 33 V HA 0.379 4.476 4.120 -0.038 0.000 0.291 33 V C 0.290 176.459 176.094 0.127 0.000 1.018 33 V CA -0.591 61.712 62.300 0.006 0.000 0.842 33 V CB 1.968 33.695 31.823 -0.160 0.000 0.996 33 V HN 1.055 nan 8.190 nan 0.000 0.426 34 T N 1.547 116.199 114.554 0.164 0.000 2.904 34 T HA 0.342 4.669 4.350 -0.038 0.000 0.290 34 T C 1.328 176.190 174.700 0.270 0.000 1.018 34 T CA -0.429 61.777 62.100 0.178 0.000 1.075 34 T CB 1.631 70.569 68.868 0.117 0.000 0.986 34 T HN 0.177 nan 8.240 nan 0.000 0.523 35 V N 1.723 121.754 119.914 0.196 0.000 2.370 35 V HA -0.197 3.900 4.120 -0.038 0.000 0.252 35 V C 2.721 178.946 176.094 0.218 0.000 1.068 35 V CA 2.279 64.688 62.300 0.181 0.000 1.061 35 V CB -0.999 30.853 31.823 0.047 0.000 0.656 35 V HN 0.905 nan 8.190 nan 0.000 0.455 36 E N -0.224 120.068 120.200 0.154 0.000 2.047 36 E HA -0.147 4.180 4.350 -0.038 0.000 0.191 36 E C 2.343 179.026 176.600 0.139 0.000 0.987 36 E CA 1.789 58.261 56.400 0.121 0.000 0.799 36 E CB -0.655 29.092 29.700 0.080 0.000 0.752 36 E HN 0.600 nan 8.360 nan 0.000 0.449 37 T N 0.234 114.888 114.554 0.167 0.000 2.759 37 T HA -0.185 4.142 4.350 -0.038 0.000 0.269 37 T C 1.358 176.197 174.700 0.232 0.000 1.042 37 T CA 1.081 63.282 62.100 0.169 0.000 1.140 37 T CB -0.384 68.586 68.868 0.169 0.000 0.864 37 T HN 0.393 nan 8.240 nan 0.000 0.455 38 W N 1.648 123.019 121.300 0.117 0.000 2.388 38 W HA -0.100 4.537 4.660 -0.038 0.000 0.294 38 W C 1.940 178.516 176.519 0.095 0.000 1.212 38 W CA 0.943 58.380 57.345 0.152 0.000 1.271 38 W CB -0.098 29.551 29.460 0.314 0.000 1.126 38 W HN 0.364 nan 8.180 nan 0.000 0.535 39 Q N -0.116 119.761 119.800 0.129 0.000 2.311 39 Q HA -0.188 4.129 4.340 -0.038 0.000 0.203 39 Q C 2.128 178.098 176.000 -0.049 0.000 0.954 39 Q CA 0.912 56.718 55.803 0.005 0.000 0.885 39 Q CB -0.296 28.477 28.738 0.058 0.000 0.963 39 Q HN 0.193 nan 8.270 nan 0.000 0.471 40 E N 0.025 120.210 120.200 -0.026 0.000 2.118 40 E HA -0.206 4.122 4.350 -0.038 0.000 0.195 40 E C 1.236 177.779 176.600 -0.094 0.000 0.992 40 E CA 1.603 57.979 56.400 -0.040 0.000 0.804 40 E CB 0.018 29.713 29.700 -0.009 0.000 0.741 40 E HN 0.467 nan 8.360 nan 0.000 0.458 41 G N -0.678 108.018 108.800 -0.173 0.000 2.238 41 G HA2 -0.272 3.666 3.960 -0.038 0.000 0.217 41 G HA3 -0.272 3.666 3.960 -0.038 0.000 0.217 41 G C 1.376 176.145 174.900 -0.218 0.000 0.996 41 G CA 0.741 45.694 45.100 -0.247 0.000 0.632 41 G HN 0.329 nan 8.290 nan 0.000 0.503 42 S N 0.024 115.643 115.700 -0.135 0.000 2.345 42 S HA -0.012 4.436 4.470 -0.038 0.000 0.220 42 S C 2.239 176.787 174.600 -0.087 0.000 1.031 42 S CA 1.671 59.817 58.200 -0.090 0.000 0.996 42 S CB -0.242 62.932 63.200 -0.043 0.000 0.882 42 S HN 0.663 nan 8.310 nan 0.000 0.445 43 L N 2.262 123.444 121.223 -0.068 0.000 1.989 43 L HA -0.085 4.232 4.340 -0.038 0.000 0.211 43 L C 2.238 179.068 176.870 -0.067 0.000 1.071 43 L CA 1.974 56.820 54.840 0.009 0.000 0.749 43 L CB -0.626 41.519 42.059 0.144 0.000 0.890 43 L HN 0.176 nan 8.230 nan 0.000 0.431 44 K N -0.637 119.498 120.400 -0.442 0.000 2.059 44 K HA -0.260 4.037 4.320 -0.038 0.000 0.212 44 K C 1.943 178.395 176.600 -0.247 0.000 1.050 44 K CA 1.797 57.680 56.287 -0.672 0.000 0.927 44 K CB -0.391 31.319 32.500 -1.315 0.000 0.714 44 K HN 0.484 nan 8.250 nan 0.000 0.447 45 A N 0.635 123.328 122.820 -0.212 0.000 2.019 45 A HA -0.141 4.156 4.320 -0.038 0.000 0.219 45 A C 2.009 179.540 177.584 -0.089 0.000 1.164 45 A CA 2.089 54.049 52.037 -0.127 0.000 0.644 45 A CB -0.554 18.380 19.000 -0.109 0.000 0.805 45 A HN 0.589 nan 8.150 nan 0.000 0.449 46 S N -1.996 113.669 115.700 -0.058 0.000 2.558 46 S HA 0.061 4.508 4.470 -0.038 0.000 0.217 46 S C 0.582 175.160 174.600 -0.037 0.000 0.975 46 S CA 0.089 58.274 58.200 -0.024 0.000 0.912 46 S CB -1.007 62.208 63.200 0.025 0.000 0.776 46 S HN 0.417 nan 8.310 nan 0.000 0.526 47 C N 2.469 121.732 119.300 -0.063 0.000 2.514 47 C HA 0.389 4.826 4.460 -0.038 0.000 0.392 47 C C 1.855 176.510 174.990 -0.560 0.000 1.294 47 C CA -0.731 58.131 59.018 -0.259 0.000 1.957 47 C CB 0.103 27.886 27.740 0.072 0.000 2.541 47 C HN 0.646 nan 8.230 nan 0.000 0.569 48 L N 3.520 124.022 121.223 -1.202 0.000 2.043 48 L HA -0.160 4.157 4.340 -0.038 0.000 0.212 48 L C 1.250 177.677 176.870 -0.739 0.000 1.075 48 L CA 2.312 56.605 54.840 -0.911 0.000 0.752 48 L CB -0.455 40.984 42.059 -1.033 0.000 0.891 48 L HN 0.802 nan 8.230 nan 0.000 0.432 49 Y N -0.544 119.588 120.300 -0.280 0.000 2.584 49 Y HA 0.481 5.017 4.550 -0.023 0.000 0.254 49 Y C 1.624 177.519 175.900 -0.008 0.000 1.177 49 Y CA -0.257 57.791 58.100 -0.087 0.000 1.216 49 Y CB -0.093 38.351 38.460 -0.025 0.000 1.172 49 Y HN 0.187 nan 8.280 nan 0.000 0.529 50 G N 0.655 109.500 108.800 0.075 0.000 2.179 50 G HA2 -0.259 3.679 3.960 -0.038 0.000 0.257 50 G HA3 -0.259 3.679 3.960 -0.038 0.000 0.257 50 G C -0.031 175.122 174.900 0.423 0.000 1.010 50 G CA 0.242 45.443 45.100 0.167 0.000 0.736 50 G HN 0.417 nan 8.290 nan 0.000 0.513 51 Q N -1.423 118.621 119.800 0.407 0.000 2.495 51 Q HA 0.756 5.073 4.340 -0.038 0.000 0.287 51 Q C -0.177 176.035 176.000 0.352 0.000 1.078 51 Q CA -0.998 55.059 55.803 0.422 0.000 0.793 51 Q CB 2.015 30.929 28.738 0.294 0.000 1.459 51 Q HN 0.241 nan 8.270 nan 0.000 0.422 52 L N 1.796 123.117 121.223 0.164 0.000 2.334 52 L HA 0.605 4.922 4.340 -0.038 0.000 0.270 52 L C -2.112 174.907 176.870 0.249 0.000 1.018 52 L CA -2.049 52.870 54.840 0.133 0.000 0.811 52 L CB 1.216 43.115 42.059 -0.265 0.000 1.271 52 L HN 0.411 nan 8.230 nan 0.000 0.443 53 P HA 0.161 nan 4.420 nan 0.000 0.275 53 P C -1.465 175.892 177.300 0.095 0.000 1.228 53 P CA -0.474 62.640 63.100 0.023 0.000 0.786 53 P CB 1.359 32.885 31.700 -0.290 0.000 0.927 54 K N 2.012 122.444 120.400 0.053 0.000 2.207 54 K HA 0.540 4.837 4.320 -0.038 0.000 0.255 54 K C -1.841 174.739 176.600 -0.035 0.000 0.941 54 K CA -0.706 55.510 56.287 -0.119 0.000 0.825 54 K CB 1.030 33.494 32.500 -0.061 0.000 1.119 54 K HN 0.353 nan 8.250 nan 0.000 0.430 55 F N 2.411 122.182 119.950 -0.297 0.000 2.569 55 F HA 0.316 4.818 4.527 -0.042 0.000 0.312 55 F C -1.286 174.420 175.800 -0.156 0.000 1.109 55 F CA -0.471 57.423 58.000 -0.177 0.000 0.919 55 F CB 2.314 41.212 39.000 -0.170 0.000 1.211 55 F HN 0.561 nan 8.300 nan 0.000 0.446 56 Q N 3.946 123.383 119.800 -0.605 0.000 2.330 56 Q HA 0.345 4.662 4.340 -0.038 0.000 0.269 56 Q C -1.981 173.702 176.000 -0.530 0.000 1.022 56 Q CA -0.472 55.081 55.803 -0.417 0.000 0.796 56 Q CB 1.571 30.161 28.738 -0.247 0.000 1.271 56 Q HN 0.554 nan 8.270 nan 0.000 0.450 57 D N 3.488 123.753 120.400 -0.225 0.000 2.420 57 D HA 0.507 5.124 4.640 -0.038 0.000 0.255 57 D C 0.609 176.880 176.300 -0.049 0.000 1.185 57 D CA 0.764 54.745 54.000 -0.032 0.000 0.904 57 D CB 0.451 41.472 40.800 0.368 0.000 1.102 57 D HN 0.715 nan 8.370 nan 0.000 0.534 58 G N 4.659 113.392 108.800 -0.111 0.000 2.596 58 G HA2 -0.374 3.563 3.960 -0.038 0.000 0.304 58 G HA3 -0.374 3.563 3.960 -0.038 0.000 0.304 58 G C 0.794 175.655 174.900 -0.065 0.000 1.189 58 G CA 0.505 45.555 45.100 -0.083 0.000 0.986 58 G HN 0.517 nan 8.290 nan 0.000 0.548 59 D N 0.364 120.739 120.400 -0.042 0.000 2.349 59 D HA 0.265 4.882 4.640 -0.038 0.000 0.215 59 D C 0.907 177.185 176.300 -0.036 0.000 1.016 59 D CA 0.169 54.148 54.000 -0.035 0.000 0.870 59 D CB 0.116 40.903 40.800 -0.022 0.000 0.917 59 D HN 0.309 nan 8.370 nan 0.000 0.524 60 L N 0.986 122.184 121.223 -0.042 0.000 2.265 60 L HA 0.312 4.629 4.340 -0.038 0.000 0.288 60 L C -0.388 176.437 176.870 -0.076 0.000 1.058 60 L CA 0.063 54.870 54.840 -0.055 0.000 0.809 60 L CB 1.287 43.303 42.059 -0.072 0.000 1.179 60 L HN -0.278 nan 8.230 nan 0.000 0.429 61 T N 6.693 121.204 114.554 -0.071 0.000 2.771 61 T HA 0.604 4.931 4.350 -0.038 0.000 0.281 61 T C -0.246 174.377 174.700 -0.129 0.000 0.982 61 T CA -0.283 61.748 62.100 -0.115 0.000 0.978 61 T CB 0.626 69.444 68.868 -0.083 0.000 0.930 61 T HN 0.427 nan 8.240 nan 0.000 0.447 62 L N 3.137 124.245 121.223 -0.192 0.000 2.341 62 L HA 0.679 4.996 4.340 -0.038 0.000 0.267 62 L C -1.121 175.522 176.870 -0.378 0.000 1.009 62 L CA -1.156 53.600 54.840 -0.140 0.000 0.819 62 L CB 1.651 43.696 42.059 -0.024 0.000 1.323 62 L HN 0.615 nan 8.230 nan 0.000 0.425 63 Y N -0.043 120.314 120.300 0.095 0.000 2.602 63 Y HA 0.548 5.093 4.550 -0.008 0.000 0.342 63 Y C -0.715 175.258 175.900 0.121 0.000 1.029 63 Y CA -0.852 57.327 58.100 0.131 0.000 1.080 63 Y CB 1.637 40.213 38.460 0.195 0.000 1.284 63 Y HN 0.426 nan 8.280 nan 0.000 0.485 64 Q N 0.103 120.054 119.800 0.251 0.000 2.207 64 Q HA -0.124 4.194 4.340 -0.038 0.000 0.273 64 Q C 0.834 176.821 176.000 -0.020 0.000 0.995 64 Q CA 0.513 56.376 55.803 0.101 0.000 0.561 64 Q CB -1.001 27.791 28.738 0.091 0.000 0.672 64 Q HN 1.005 nan 8.270 nan 0.000 0.320 65 S N 1.321 116.986 115.700 -0.059 0.000 2.372 65 S HA -0.237 4.210 4.470 -0.038 0.000 0.227 65 S C 1.176 175.677 174.600 -0.164 0.000 1.044 65 S CA 1.681 59.796 58.200 -0.142 0.000 1.050 65 S CB -0.030 63.094 63.200 -0.126 0.000 0.901 65 S HN 0.652 nan 8.310 nan 0.000 0.447 66 N N 1.196 119.832 118.700 -0.108 0.000 2.331 66 N HA -0.013 4.705 4.740 -0.038 0.000 0.180 66 N C 1.678 177.077 175.510 -0.185 0.000 1.019 66 N CA 1.492 54.466 53.050 -0.125 0.000 0.881 66 N CB -0.848 37.610 38.487 -0.048 0.000 0.972 66 N HN 0.533 nan 8.380 nan 0.000 0.435 67 T N 1.908 116.385 114.554 -0.129 0.000 2.737 67 T HA 0.030 4.357 4.350 -0.038 0.000 0.265 67 T C 2.152 176.739 174.700 -0.190 0.000 1.038 67 T CA 0.622 62.652 62.100 -0.117 0.000 1.144 67 T CB -0.089 68.764 68.868 -0.026 0.000 0.866 67 T HN 0.150 nan 8.240 nan 0.000 0.434 68 I N 0.831 121.238 120.570 -0.270 0.000 2.163 68 I HA -0.167 3.980 4.170 -0.038 0.000 0.243 68 I C 2.295 178.116 176.117 -0.492 0.000 1.085 68 I CA 1.254 62.266 61.300 -0.479 0.000 1.347 68 I CB -0.482 37.072 38.000 -0.744 0.000 1.044 68 I HN 0.185 nan 8.210 nan 0.000 0.408 69 L N 0.095 121.045 121.223 -0.455 0.000 2.012 69 L HA -0.226 4.091 4.340 -0.038 0.000 0.210 69 L C 2.809 179.203 176.870 -0.793 0.000 1.073 69 L CA 1.545 56.087 54.840 -0.496 0.000 0.748 69 L CB -0.569 41.296 42.059 -0.323 0.000 0.891 69 L HN 0.176 nan 8.230 nan 0.000 0.431 70 R N -1.355 118.631 120.500 -0.856 0.000 2.092 70 R HA -0.188 4.129 4.340 -0.038 0.000 0.231 70 R C 2.315 178.425 176.300 -0.316 0.000 1.119 70 R CA 1.329 56.896 56.100 -0.889 0.000 0.970 70 R CB -0.424 29.587 30.300 -0.481 0.000 0.864 70 R HN 0.389 nan 8.270 nan 0.000 0.440 71 H N 1.018 119.915 119.070 -0.289 0.000 2.326 71 H HA -0.026 4.509 4.556 -0.035 0.000 0.301 71 H C 1.895 177.150 175.328 -0.122 0.000 1.081 71 H CA 1.582 57.548 56.048 -0.137 0.000 1.334 71 H CB -0.233 29.464 29.762 -0.108 0.000 1.385 71 H HN 0.027 nan 8.280 nan 0.000 0.504 72 L N -0.448 120.558 121.223 -0.361 0.000 2.012 72 L HA -0.111 4.206 4.340 -0.038 0.000 0.210 72 L C 2.874 179.613 176.870 -0.218 0.000 1.073 72 L CA 1.269 55.889 54.840 -0.366 0.000 0.748 72 L CB -1.003 40.792 42.059 -0.440 0.000 0.891 72 L HN 0.518 nan 8.230 nan 0.000 0.431 73 G N -0.331 108.367 108.800 -0.171 0.000 2.476 73 G HA2 -0.325 3.612 3.960 -0.038 0.000 0.218 73 G HA3 -0.325 3.612 3.960 -0.038 0.000 0.218 73 G C 1.758 176.757 174.900 0.165 0.000 1.164 73 G CA 0.967 46.097 45.100 0.050 0.000 0.768 73 G HN 0.264 nan 8.290 nan 0.000 0.560 74 R N 0.107 120.710 120.500 0.172 0.000 2.075 74 R HA -0.082 4.235 4.340 -0.038 0.000 0.232 74 R C 2.911 179.227 176.300 0.028 0.000 1.126 74 R CA 2.014 58.217 56.100 0.173 0.000 0.963 74 R CB -0.418 29.962 30.300 0.133 0.000 0.858 74 R HN 0.518 nan 8.270 nan 0.000 0.435 75 T N -1.981 112.519 114.554 -0.089 0.000 3.043 75 T HA 0.057 4.384 4.350 -0.038 0.000 0.263 75 T C 1.718 176.396 174.700 -0.037 0.000 1.094 75 T CA 0.498 62.544 62.100 -0.090 0.000 1.127 75 T CB 0.071 68.821 68.868 -0.198 0.000 0.905 75 T HN 0.185 nan 8.240 nan 0.000 0.490 76 L N 0.509 121.710 121.223 -0.036 0.000 2.640 76 L HA 0.445 4.763 4.340 -0.038 0.000 0.230 76 L C 1.626 178.503 176.870 0.011 0.000 1.123 76 L CA 0.201 55.034 54.840 -0.012 0.000 0.900 76 L CB -0.146 41.891 42.059 -0.038 0.000 1.146 76 L HN 0.535 nan 8.230 nan 0.000 0.484 77 G N 1.443 110.267 108.800 0.038 0.000 2.248 77 G HA2 -0.246 3.691 3.960 -0.038 0.000 0.263 77 G HA3 -0.246 3.691 3.960 -0.038 0.000 0.263 77 G C 0.041 174.976 174.900 0.058 0.000 1.082 77 G CA -0.172 44.961 45.100 0.054 0.000 0.863 77 G HN 0.284 nan 8.290 nan 0.000 0.495 78 L N -0.777 120.506 121.223 0.100 0.000 2.999 78 L HA 0.464 4.781 4.340 -0.038 0.000 0.263 78 L C 0.241 177.198 176.870 0.145 0.000 1.320 78 L CA -0.674 54.211 54.840 0.074 0.000 0.913 78 L CB 0.319 42.425 42.059 0.078 0.000 1.296 78 L HN 0.183 nan 8.230 nan 0.000 0.546 79 Y N 0.880 121.214 120.300 0.057 0.000 2.777 79 Y HA 0.476 5.002 4.550 -0.040 0.000 0.248 79 Y C 0.831 176.743 175.900 0.020 0.000 1.127 79 Y CA -0.415 57.745 58.100 0.100 0.000 1.149 79 Y CB 0.852 39.419 38.460 0.178 0.000 1.230 79 Y HN 0.378 nan 8.280 nan 0.000 0.586 80 G N 1.565 110.452 108.800 0.146 0.000 2.814 80 G HA2 -0.293 3.644 3.960 -0.038 0.000 0.677 80 G HA3 -0.293 3.644 3.960 -0.038 0.000 0.677 80 G C 0.690 175.628 174.900 0.062 0.000 1.429 80 G CA -0.115 45.035 45.100 0.082 0.000 0.868 80 G HN 0.457 nan 8.290 nan 0.000 0.553 81 K N -0.317 120.105 120.400 0.037 0.000 2.365 81 K HA 0.251 4.548 4.320 -0.038 0.000 0.197 81 K C 0.527 177.138 176.600 0.018 0.000 1.042 81 K CA 1.487 57.790 56.287 0.025 0.000 0.987 81 K CB 0.162 32.675 32.500 0.021 0.000 0.779 81 K HN 0.915 nan 8.250 nan 0.000 0.484 82 D N -1.151 119.260 120.400 0.018 0.000 2.692 82 D HA -0.003 4.614 4.640 -0.038 0.000 0.303 82 D C 0.233 176.533 176.300 -0.000 0.000 1.278 82 D CA -0.774 53.228 54.000 0.004 0.000 0.852 82 D CB 0.676 41.479 40.800 0.005 0.000 1.375 82 D HN -0.101 nan 8.370 nan 0.000 0.453 83 Q N -0.710 119.083 119.800 -0.012 0.000 2.124 83 Q HA -0.201 4.117 4.340 -0.038 0.000 0.202 83 Q C 1.810 177.813 176.000 0.004 0.000 0.977 83 Q CA 1.748 57.540 55.803 -0.018 0.000 0.850 83 Q CB 0.010 28.735 28.738 -0.022 0.000 0.901 83 Q HN 0.608 nan 8.270 nan 0.000 0.429 84 Q N 0.948 120.753 119.800 0.008 0.000 2.050 84 Q HA -0.222 4.096 4.340 -0.038 0.000 0.202 84 Q C 1.671 177.686 176.000 0.026 0.000 0.980 84 Q CA 1.443 57.255 55.803 0.014 0.000 0.840 84 Q CB 0.145 28.889 28.738 0.010 0.000 0.898 84 Q HN 0.392 nan 8.270 nan 0.000 0.424 85 E N -0.122 120.096 120.200 0.030 0.000 2.072 85 E HA -0.180 4.147 4.350 -0.038 0.000 0.191 85 E C 1.971 178.619 176.600 0.081 0.000 0.985 85 E CA 0.784 57.209 56.400 0.042 0.000 0.801 85 E CB -0.149 29.575 29.700 0.039 0.000 0.750 85 E HN 0.489 nan 8.360 nan 0.000 0.452 86 A N 1.703 124.588 122.820 0.109 0.000 1.908 86 A HA -0.181 4.117 4.320 -0.038 0.000 0.218 86 A C 2.414 180.131 177.584 0.222 0.000 1.181 86 A CA 1.832 54.005 52.037 0.226 0.000 0.627 86 A CB -0.628 18.377 19.000 0.008 0.000 0.818 86 A HN 0.299 nan 8.150 nan 0.000 0.445 87 A N -0.259 122.628 122.820 0.111 0.000 1.902 87 A HA -0.044 4.254 4.320 -0.038 0.000 0.217 87 A C 2.160 179.791 177.584 0.078 0.000 1.181 87 A CA 1.532 53.624 52.037 0.092 0.000 0.623 87 A CB -0.582 18.448 19.000 0.049 0.000 0.818 87 A HN 0.492 nan 8.150 nan 0.000 0.443 88 L N -0.620 120.634 121.223 0.052 0.000 2.093 88 L HA -0.123 4.194 4.340 -0.038 0.000 0.208 88 L C 2.475 179.344 176.870 -0.001 0.000 1.085 88 L CA 0.804 55.656 54.840 0.020 0.000 0.755 88 L CB -0.654 41.409 42.059 0.006 0.000 0.904 88 L HN 0.222 nan 8.230 nan 0.000 0.435 89 V N -0.062 119.847 119.914 -0.008 0.000 2.332 89 V HA -0.301 3.796 4.120 -0.038 0.000 0.248 89 V C 2.149 178.175 176.094 -0.114 0.000 1.055 89 V CA 1.932 64.139 62.300 -0.154 0.000 1.038 89 V CB -0.491 31.185 31.823 -0.246 0.000 0.651 89 V HN 0.432 nan 8.190 nan 0.000 0.450 90 D N -0.684 119.775 120.400 0.098 0.000 2.117 90 D HA -0.180 4.437 4.640 -0.038 0.000 0.198 90 D C 2.058 178.417 176.300 0.099 0.000 0.982 90 D CA 1.535 55.640 54.000 0.175 0.000 0.828 90 D CB -0.242 40.704 40.800 0.243 0.000 0.967 90 D HN 0.424 nan 8.370 nan 0.000 0.464 91 M N 0.445 120.084 119.600 0.065 0.000 2.117 91 M HA -0.173 4.284 4.480 -0.038 0.000 0.262 91 M C 1.882 178.214 176.300 0.052 0.000 1.065 91 M CA 1.226 56.552 55.300 0.044 0.000 1.114 91 M CB 0.079 32.690 32.600 0.018 0.000 1.361 91 M HN -0.160 nan 8.290 nan 0.000 0.408 92 V N 1.156 121.096 119.914 0.042 0.000 2.255 92 V HA -0.324 3.773 4.120 -0.038 0.000 0.247 92 V C 2.329 178.497 176.094 0.123 0.000 1.051 92 V CA 2.378 64.741 62.300 0.105 0.000 1.018 92 V CB -1.270 30.567 31.823 0.023 0.000 0.641 92 V HN 0.645 nan 8.190 nan 0.000 0.445 93 N N -0.065 118.659 118.700 0.041 0.000 2.120 93 N HA -0.202 4.515 4.740 -0.038 0.000 0.188 93 N C 1.518 177.095 175.510 0.113 0.000 1.024 93 N CA 1.707 54.803 53.050 0.076 0.000 0.852 93 N CB -0.089 38.503 38.487 0.175 0.000 1.003 93 N HN 0.470 nan 8.380 nan 0.000 0.424 94 D N -0.130 120.339 120.400 0.114 0.000 2.144 94 D HA -0.075 4.542 4.640 -0.038 0.000 0.199 94 D C 1.792 178.160 176.300 0.113 0.000 0.984 94 D CA 0.959 55.019 54.000 0.101 0.000 0.834 94 D CB -0.701 40.149 40.800 0.083 0.000 0.955 94 D HN 0.402 nan 8.370 nan 0.000 0.465 95 G N 0.622 109.510 108.800 0.147 0.000 2.402 95 G HA2 -0.188 3.749 3.960 -0.038 0.000 0.216 95 G HA3 -0.188 3.749 3.960 -0.038 0.000 0.216 95 G C 1.866 176.981 174.900 0.358 0.000 1.162 95 G CA 0.661 45.890 45.100 0.214 0.000 0.777 95 G HN 0.224 nan 8.290 nan 0.000 0.539 96 V N 1.022 121.106 119.914 0.283 0.000 2.287 96 V HA -0.206 3.891 4.120 -0.038 0.000 0.248 96 V C 2.708 178.859 176.094 0.095 0.000 1.053 96 V CA 2.430 64.768 62.300 0.063 0.000 1.027 96 V CB -0.383 31.387 31.823 -0.089 0.000 0.646 96 V HN 0.487 nan 8.190 nan 0.000 0.447 97 E N 0.659 120.921 120.200 0.102 0.000 2.051 97 E HA -0.227 4.100 4.350 -0.038 0.000 0.192 97 E C 1.787 178.457 176.600 0.116 0.000 0.991 97 E CA 1.795 58.252 56.400 0.096 0.000 0.799 97 E CB -0.476 29.272 29.700 0.080 0.000 0.748 97 E HN 0.601 nan 8.360 nan 0.000 0.449 98 D N -0.155 120.316 120.400 0.119 0.000 2.106 98 D HA -0.182 4.435 4.640 -0.038 0.000 0.191 98 D C 1.892 178.283 176.300 0.153 0.000 0.997 98 D CA 1.266 55.337 54.000 0.118 0.000 0.834 98 D CB -0.443 40.413 40.800 0.095 0.000 0.956 98 D HN 0.230 nan 8.370 nan 0.000 0.448 99 L N 0.766 122.095 121.223 0.177 0.000 2.093 99 L HA -0.042 4.275 4.340 -0.038 0.000 0.208 99 L C 2.236 179.290 176.870 0.307 0.000 1.085 99 L CA 1.474 56.445 54.840 0.219 0.000 0.755 99 L CB -0.434 41.735 42.059 0.183 0.000 0.904 99 L HN -0.113 nan 8.230 nan 0.000 0.435 100 R N -1.267 119.377 120.500 0.240 0.000 2.091 100 R HA -0.206 4.112 4.340 -0.038 0.000 0.238 100 R C 2.350 178.830 176.300 0.299 0.000 1.136 100 R CA 2.038 58.295 56.100 0.262 0.000 0.959 100 R CB -0.733 29.661 30.300 0.156 0.000 0.856 100 R HN 0.516 nan 8.270 nan 0.000 0.437 101 C N 0.806 120.240 119.300 0.223 0.000 2.413 101 C HA -0.089 4.348 4.460 -0.038 0.000 0.276 101 C C 2.467 177.592 174.990 0.226 0.000 1.248 101 C CA 1.060 60.194 59.018 0.194 0.000 1.742 101 C CB -0.663 27.160 27.740 0.139 0.000 2.017 101 C HN 0.535 nan 8.230 nan 0.000 0.481 102 K N -0.618 119.947 120.400 0.275 0.000 2.026 102 K HA -0.182 4.116 4.320 -0.038 0.000 0.208 102 K C 1.954 178.790 176.600 0.394 0.000 1.048 102 K CA 1.727 58.221 56.287 0.345 0.000 0.929 102 K CB -0.464 32.269 32.500 0.389 0.000 0.713 102 K HN 0.645 nan 8.250 nan 0.000 0.439 103 Y N 1.672 122.161 120.300 0.316 0.000 2.081 103 Y HA -0.316 4.211 4.550 -0.039 0.000 0.280 103 Y C 2.033 177.936 175.900 0.005 0.000 1.163 103 Y CA 1.432 59.580 58.100 0.080 0.000 1.135 103 Y CB -0.387 38.163 38.460 0.150 0.000 0.970 103 Y HN -0.234 nan 8.280 nan 0.000 0.498 104 V N -0.655 119.376 119.914 0.195 0.000 2.343 104 V HA -0.305 3.792 4.120 -0.038 0.000 0.247 104 V C 2.661 178.843 176.094 0.146 0.000 1.051 104 V CA 2.109 64.527 62.300 0.197 0.000 1.036 104 V CB -1.030 30.978 31.823 0.310 0.000 0.654 104 V HN 0.554 nan 8.190 nan 0.000 0.451 105 S N -0.375 115.392 115.700 0.113 0.000 2.368 105 S HA -0.206 4.241 4.470 -0.038 0.000 0.225 105 S C 1.960 176.564 174.600 0.007 0.000 1.030 105 S CA 2.048 60.300 58.200 0.086 0.000 0.999 105 S CB -0.367 62.893 63.200 0.100 0.000 0.844 105 S HN 0.440 nan 8.310 nan 0.000 0.459 106 L N 1.820 122.984 121.223 -0.099 0.000 1.989 106 L HA -0.069 4.248 4.340 -0.038 0.000 0.211 106 L C 2.121 178.880 176.870 -0.186 0.000 1.071 106 L CA 1.852 56.567 54.840 -0.208 0.000 0.749 106 L CB -0.694 41.053 42.059 -0.519 0.000 0.890 106 L HN 0.304 nan 8.230 nan 0.000 0.431 107 I N -0.873 119.490 120.570 -0.345 0.000 2.127 107 I HA -0.330 3.817 4.170 -0.038 0.000 0.241 107 I C 2.398 178.285 176.117 -0.383 0.000 1.075 107 I CA 1.893 62.935 61.300 -0.430 0.000 1.334 107 I CB -1.323 36.198 38.000 -0.799 0.000 1.040 107 I HN 0.335 nan 8.210 nan 0.000 0.405 108 Y N 0.242 120.477 120.300 -0.109 0.000 2.500 108 Y HA -0.039 4.491 4.550 -0.034 0.000 0.270 108 Y C 2.327 178.200 175.900 -0.045 0.000 1.134 108 Y CA 1.101 59.154 58.100 -0.078 0.000 1.293 108 Y CB -0.088 38.332 38.460 -0.067 0.000 1.063 108 Y HN 0.315 nan 8.280 nan 0.000 0.534 109 T N -5.123 109.483 114.554 0.086 0.000 2.993 109 T HA 0.172 4.499 4.350 -0.038 0.000 0.260 109 T C 0.821 175.543 174.700 0.037 0.000 0.939 109 T CA 0.109 62.247 62.100 0.063 0.000 0.886 109 T CB -0.140 68.767 68.868 0.064 0.000 1.209 109 T HN 0.242 nan 8.240 nan 0.000 0.518 110 N N -1.003 117.711 118.700 0.024 0.000 2.039 110 N HA 0.173 4.890 4.740 -0.038 0.000 0.228 110 N C 0.269 175.774 175.510 -0.009 0.000 1.369 110 N CA -0.093 52.962 53.050 0.009 0.000 0.806 110 N CB 0.646 39.133 38.487 0.001 0.000 1.190 110 N HN 0.217 nan 8.380 nan 0.000 0.506 111 Y N 2.209 122.438 120.300 -0.118 0.000 2.070 111 Y HA -0.232 4.295 4.550 -0.039 0.000 0.280 111 Y C 1.956 177.798 175.900 -0.096 0.000 1.148 111 Y CA 2.183 60.192 58.100 -0.152 0.000 1.125 111 Y CB 0.148 38.492 38.460 -0.192 0.000 0.975 111 Y HN 0.069 nan 8.280 nan 0.000 0.492 112 E N -0.403 119.850 120.200 0.089 0.000 2.051 112 E HA -0.178 4.149 4.350 -0.038 0.000 0.192 112 E C 2.263 178.830 176.600 -0.055 0.000 0.991 112 E CA 2.191 58.608 56.400 0.029 0.000 0.799 112 E CB -0.529 29.218 29.700 0.078 0.000 0.748 112 E HN 0.529 nan 8.360 nan 0.000 0.449 113 V N -2.803 117.090 119.914 -0.035 0.000 2.951 113 V HA 0.181 4.279 4.120 -0.038 0.000 0.255 113 V C 1.822 177.888 176.094 -0.047 0.000 1.088 113 V CA 1.562 63.843 62.300 -0.031 0.000 1.109 113 V CB -0.296 31.521 31.823 -0.009 0.000 0.724 113 V HN 0.227 nan 8.190 nan 0.000 0.471 114 G N -0.628 108.126 108.800 -0.077 0.000 2.939 114 G HA2 0.041 3.979 3.960 -0.038 0.000 0.216 114 G HA3 0.041 3.979 3.960 -0.038 0.000 0.216 114 G C 1.397 176.252 174.900 -0.075 0.000 1.125 114 G CA 0.375 45.443 45.100 -0.054 0.000 0.766 114 G HN 0.429 nan 8.290 nan 0.000 0.541 115 K N 0.676 120.945 120.400 -0.219 0.000 2.044 115 K HA -0.159 4.138 4.320 -0.038 0.000 0.210 115 K C 1.810 178.373 176.600 -0.061 0.000 1.049 115 K CA 1.911 58.038 56.287 -0.267 0.000 0.927 115 K CB -0.119 32.042 32.500 -0.564 0.000 0.713 115 K HN 0.155 nan 8.250 nan 0.000 0.443 116 D N 0.549 120.918 120.400 -0.052 0.000 2.117 116 D HA -0.143 4.474 4.640 -0.038 0.000 0.197 116 D C 1.559 177.878 176.300 0.032 0.000 0.987 116 D CA 1.334 55.333 54.000 -0.002 0.000 0.829 116 D CB -0.062 40.732 40.800 -0.010 0.000 0.961 116 D HN 0.235 nan 8.370 nan 0.000 0.460 117 D N -0.793 119.628 120.400 0.035 0.000 2.144 117 D HA -0.174 4.443 4.640 -0.038 0.000 0.199 117 D C 1.752 178.099 176.300 0.079 0.000 0.984 117 D CA 0.691 54.719 54.000 0.047 0.000 0.834 117 D CB -0.310 40.515 40.800 0.043 0.000 0.955 117 D HN 0.309 nan 8.370 nan 0.000 0.465 118 Y N 1.414 121.707 120.300 -0.011 0.000 2.163 118 Y HA -0.190 4.337 4.550 -0.039 0.000 0.288 118 Y C 2.222 178.153 175.900 0.052 0.000 1.136 118 Y CA 1.103 59.215 58.100 0.021 0.000 1.147 118 Y CB -0.261 38.202 38.460 0.004 0.000 0.987 118 Y HN -0.222 nan 8.280 nan 0.000 0.509 119 V N 0.385 120.447 119.914 0.248 0.000 2.515 119 V HA -0.277 3.820 4.120 -0.038 0.000 0.250 119 V C 2.171 178.310 176.094 0.075 0.000 1.058 119 V CA 2.125 64.535 62.300 0.182 0.000 1.064 119 V CB -0.558 31.360 31.823 0.159 0.000 0.675 119 V HN 0.288 nan 8.190 nan 0.000 0.461 120 K N 0.539 120.966 120.400 0.045 0.000 2.057 120 K HA -0.094 4.203 4.320 -0.038 0.000 0.207 120 K C 2.200 178.795 176.600 -0.008 0.000 1.049 120 K CA 1.546 57.844 56.287 0.019 0.000 0.931 120 K CB -0.468 32.041 32.500 0.015 0.000 0.714 120 K HN 0.462 nan 8.250 nan 0.000 0.440 121 A N 0.742 123.533 122.820 -0.049 0.000 2.121 121 A HA -0.094 4.203 4.320 -0.038 0.000 0.218 121 A C 1.936 179.452 177.584 -0.113 0.000 1.154 121 A CA 0.777 52.759 52.037 -0.091 0.000 0.679 121 A CB -0.393 18.523 19.000 -0.140 0.000 0.795 121 A HN 0.229 nan 8.150 nan 0.000 0.458 122 L N 0.544 121.703 121.223 -0.106 0.000 2.012 122 L HA -0.052 4.265 4.340 -0.038 0.000 0.210 122 L C -0.747 176.127 176.870 0.008 0.000 1.073 122 L CA 2.319 57.109 54.840 -0.084 0.000 0.748 122 L CB -1.212 40.867 42.059 0.032 0.000 0.891 122 L HN 0.150 nan 8.230 nan 0.000 0.431 123 P HA -0.129 nan 4.420 nan 0.000 0.216 123 P C 1.589 178.983 177.300 0.156 0.000 1.153 123 P CA 1.860 65.105 63.100 0.241 0.000 0.858 123 P CB -0.412 31.410 31.700 0.204 0.000 0.789 124 G N -0.530 108.299 108.800 0.048 0.000 2.443 124 G HA2 -0.221 3.717 3.960 -0.038 0.000 0.219 124 G HA3 -0.221 3.717 3.960 -0.038 0.000 0.219 124 G C 1.502 176.361 174.900 -0.069 0.000 1.131 124 G CA 0.471 45.567 45.100 -0.006 0.000 0.775 124 G HN 0.232 nan 8.290 nan 0.000 0.547 125 Q N -0.184 119.565 119.800 -0.086 0.000 2.245 125 Q HA 0.187 4.504 4.340 -0.038 0.000 0.201 125 Q C 2.564 178.503 176.000 -0.101 0.000 0.955 125 Q CA 0.483 56.223 55.803 -0.105 0.000 0.870 125 Q CB -0.038 28.626 28.738 -0.124 0.000 0.945 125 Q HN 0.497 nan 8.270 nan 0.000 0.461 126 L N 0.060 121.193 121.223 -0.151 0.000 2.354 126 L HA 0.042 4.360 4.340 -0.038 0.000 0.212 126 L C 2.418 179.005 176.870 -0.472 0.000 1.091 126 L CA 0.286 54.989 54.840 -0.229 0.000 0.828 126 L CB -0.243 41.580 42.059 -0.393 0.000 0.973 126 L HN 0.104 nan 8.230 nan 0.000 0.461 127 K N 0.916 121.031 120.400 -0.475 0.000 2.127 127 K HA -0.207 4.090 4.320 -0.038 0.000 0.208 127 K C -0.533 175.878 176.600 -0.314 0.000 1.047 127 K CA 1.689 57.761 56.287 -0.359 0.000 0.927 127 K CB -0.753 31.730 32.500 -0.028 0.000 0.716 127 K HN 0.184 nan 8.250 nan 0.000 0.450 128 P HA -0.151 nan 4.420 nan 0.000 0.216 128 P C 0.835 177.810 177.300 -0.542 0.000 1.150 128 P CA 1.349 64.148 63.100 -0.502 0.000 0.843 128 P CB -0.058 31.221 31.700 -0.701 0.000 0.787 129 F N -0.279 119.528 119.950 -0.237 0.000 2.206 129 F HA -0.084 4.419 4.527 -0.039 0.000 0.298 129 F C 2.468 178.105 175.800 -0.273 0.000 1.090 129 F CA 1.039 58.886 58.000 -0.256 0.000 1.323 129 F CB -1.350 37.487 39.000 -0.272 0.000 1.028 129 F HN -0.060 nan 8.300 nan 0.000 0.492 130 E N 0.493 120.598 120.200 -0.158 0.000 2.058 130 E HA -0.180 4.147 4.350 -0.038 0.000 0.194 130 E C 2.044 178.596 176.600 -0.081 0.000 0.997 130 E CA 2.253 58.583 56.400 -0.118 0.000 0.801 130 E CB -0.579 29.066 29.700 -0.091 0.000 0.746 130 E HN 0.252 nan 8.360 nan 0.000 0.450 131 T N 0.695 115.185 114.554 -0.107 0.000 2.788 131 T HA -0.088 4.239 4.350 -0.038 0.000 0.268 131 T C 1.838 176.484 174.700 -0.091 0.000 1.044 131 T CA 1.221 63.269 62.100 -0.087 0.000 1.139 131 T CB -0.258 68.547 68.868 -0.104 0.000 0.867 131 T HN 0.113 nan 8.240 nan 0.000 0.454 132 L N 0.334 121.488 121.223 -0.115 0.000 2.012 132 L HA -0.074 4.244 4.340 -0.038 0.000 0.210 132 L C 2.467 179.285 176.870 -0.088 0.000 1.073 132 L CA 1.207 55.990 54.840 -0.094 0.000 0.748 132 L CB -0.535 41.474 42.059 -0.084 0.000 0.891 132 L HN 0.255 nan 8.230 nan 0.000 0.431 133 L N -0.598 120.556 121.223 -0.114 0.000 2.046 133 L HA -0.218 4.100 4.340 -0.038 0.000 0.208 133 L C 2.865 179.694 176.870 -0.069 0.000 1.077 133 L CA 1.554 56.322 54.840 -0.119 0.000 0.747 133 L CB -0.630 41.331 42.059 -0.165 0.000 0.896 133 L HN 0.414 nan 8.230 nan 0.000 0.432 134 S N -0.764 114.904 115.700 -0.053 0.000 2.419 134 S HA -0.255 4.192 4.470 -0.038 0.000 0.235 134 S C 1.731 176.312 174.600 -0.031 0.000 1.019 134 S CA 1.199 59.379 58.200 -0.033 0.000 0.982 134 S CB -0.249 62.938 63.200 -0.021 0.000 0.789 134 S HN 0.541 nan 8.310 nan 0.000 0.490 135 Q N 0.439 120.216 119.800 -0.038 0.000 2.282 135 Q HA 0.314 4.631 4.340 -0.038 0.000 0.206 135 Q C -0.305 175.679 176.000 -0.026 0.000 0.878 135 Q CA -0.151 55.633 55.803 -0.031 0.000 0.944 135 Q CB 0.233 28.950 28.738 -0.034 0.000 1.100 135 Q HN 0.520 nan 8.270 nan 0.000 0.509 136 N N 0.971 119.653 118.700 -0.029 0.000 2.626 136 N HA 0.028 4.745 4.740 -0.038 0.000 0.249 136 N C -0.932 174.565 175.510 -0.021 0.000 1.021 136 N CA -0.062 52.977 53.050 -0.019 0.000 0.886 136 N CB 0.398 38.876 38.487 -0.016 0.000 1.149 136 N HN -0.057 nan 8.380 nan 0.000 0.517 137 Q N 2.117 121.908 119.800 -0.015 0.000 2.457 137 Q HA -0.191 4.126 4.340 -0.038 0.000 0.283 137 Q C 0.668 176.653 176.000 -0.025 0.000 1.234 137 Q CA 1.121 56.913 55.803 -0.018 0.000 0.877 137 Q CB -2.157 26.570 28.738 -0.020 0.000 1.250 137 Q HN 1.073 nan 8.270 nan 0.000 0.481 138 G N -0.981 107.806 108.800 -0.023 0.000 2.258 138 G HA2 -0.122 3.816 3.960 -0.038 0.000 0.274 138 G HA3 -0.122 3.816 3.960 -0.038 0.000 0.274 138 G C 0.889 175.772 174.900 -0.027 0.000 1.021 138 G CA 1.173 46.259 45.100 -0.022 0.000 0.798 138 G HN 1.727 nan 8.290 nan 0.000 0.507 139 G N -1.296 107.480 108.800 -0.038 0.000 2.143 139 G HA2 -0.276 3.661 3.960 -0.038 0.000 0.248 139 G HA3 -0.276 3.661 3.960 -0.038 0.000 0.248 139 G C 1.082 175.954 174.900 -0.046 0.000 0.991 139 G CA 1.212 46.284 45.100 -0.047 0.000 0.689 139 G HN 0.785 nan 8.290 nan 0.000 0.522 140 K N -0.019 120.343 120.400 -0.063 0.000 2.400 140 K HA 0.113 4.411 4.320 -0.038 0.000 0.194 140 K C 2.158 178.647 176.600 -0.185 0.000 1.033 140 K CA 1.612 57.844 56.287 -0.091 0.000 1.021 140 K CB 0.022 32.480 32.500 -0.070 0.000 0.808 140 K HN 0.740 nan 8.250 nan 0.000 0.505 141 T N -2.342 112.073 114.554 -0.231 0.000 3.066 141 T HA 0.367 4.695 4.350 -0.038 0.000 0.176 141 T C 0.408 174.646 174.700 -0.769 0.000 0.826 141 T CA -0.294 61.494 62.100 -0.519 0.000 1.280 141 T CB -0.002 68.736 68.868 -0.217 0.000 2.214 141 T HN -0.106 nan 8.240 nan 0.000 0.399 142 F N -0.907 119.075 119.950 0.053 0.000 2.679 142 F HA 0.655 5.160 4.527 -0.038 0.000 0.341 142 F C 1.117 176.926 175.800 0.016 0.000 1.095 142 F CA -1.466 56.591 58.000 0.095 0.000 1.004 142 F CB 0.747 39.752 39.000 0.010 0.000 1.388 142 F HN 0.145 nan 8.300 nan 0.000 0.505 143 I N 0.560 121.246 120.570 0.192 0.000 2.286 143 I HA -0.038 4.109 4.170 -0.038 0.000 0.248 143 I C 0.090 176.202 176.117 -0.008 0.000 1.115 143 I CA 1.489 62.766 61.300 -0.039 0.000 1.392 143 I CB -0.026 37.917 38.000 -0.095 0.000 1.065 143 I HN 0.097 nan 8.210 nan 0.000 0.418 144 V N 0.692 120.624 119.914 0.031 0.000 2.623 144 V HA 0.706 4.803 4.120 -0.038 0.000 0.304 144 V C 0.383 176.510 176.094 0.056 0.000 1.054 144 V CA -0.343 61.967 62.300 0.016 0.000 0.882 144 V CB 0.564 32.372 31.823 -0.026 0.000 1.002 144 V HN 0.618 nan 8.190 nan 0.000 0.424 145 G N 4.604 113.439 108.800 0.058 0.000 2.569 145 G HA2 -0.199 3.738 3.960 -0.038 0.000 0.259 145 G HA3 -0.199 3.738 3.960 -0.038 0.000 0.259 145 G C 0.033 175.022 174.900 0.148 0.000 1.263 145 G CA 0.516 45.660 45.100 0.073 0.000 0.928 145 G HN 0.664 nan 8.290 nan 0.000 0.572 146 D N 0.995 121.487 120.400 0.153 0.000 2.433 146 D HA 0.190 4.807 4.640 -0.038 0.000 0.211 146 D C 1.050 177.545 176.300 0.325 0.000 1.114 146 D CA 0.624 54.761 54.000 0.228 0.000 0.837 146 D CB 0.621 41.495 40.800 0.123 0.000 0.984 146 D HN 0.543 nan 8.370 nan 0.000 0.505 147 Q N 0.328 120.187 119.800 0.099 0.000 2.399 147 Q HA 0.439 4.756 4.340 -0.038 0.000 0.276 147 Q C -0.345 175.125 176.000 -0.884 0.000 1.098 147 Q CA -0.959 54.677 55.803 -0.279 0.000 0.827 147 Q CB 2.927 31.572 28.738 -0.156 0.000 1.386 147 Q HN 0.051 nan 8.270 nan 0.000 0.443 148 I N 1.793 121.484 120.570 -1.464 0.000 2.752 148 I HA -0.048 4.099 4.170 -0.038 0.000 0.287 148 I C 0.016 175.823 176.117 -0.517 0.000 1.188 148 I CA 0.712 61.280 61.300 -1.220 0.000 1.427 148 I CB 0.502 37.934 38.000 -0.947 0.000 1.365 148 I HN 0.732 nan 8.210 nan 0.000 0.585 149 S N 5.537 120.991 115.700 -0.410 0.000 2.715 149 S HA 0.371 4.818 4.470 -0.038 0.000 0.307 149 S C 0.677 175.142 174.600 -0.224 0.000 1.119 149 S CA -0.648 57.376 58.200 -0.294 0.000 0.937 149 S CB 1.160 64.118 63.200 -0.403 0.000 1.150 149 S HN 0.626 nan 8.310 nan 0.000 0.521 150 F N 0.060 119.938 119.950 -0.119 0.000 2.216 150 F HA 0.189 4.695 4.527 -0.036 0.000 0.300 150 F C 2.220 177.996 175.800 -0.040 0.000 1.085 150 F CA 0.755 58.731 58.000 -0.040 0.000 1.326 150 F CB -1.196 37.675 39.000 -0.215 0.000 1.027 150 F HN 0.626 nan 8.300 nan 0.000 0.497 151 A N 0.742 123.101 122.820 -0.768 0.000 1.972 151 A HA -0.160 4.137 4.320 -0.038 0.000 0.219 151 A C 2.027 179.487 177.584 -0.206 0.000 1.169 151 A CA 1.736 53.499 52.037 -0.457 0.000 0.635 151 A CB -0.981 17.674 19.000 -0.576 0.000 0.810 151 A HN 0.491 nan 8.150 nan 0.000 0.446 152 D N -1.043 119.219 120.400 -0.231 0.000 2.117 152 D HA -0.175 4.442 4.640 -0.038 0.000 0.197 152 D C 1.658 177.845 176.300 -0.188 0.000 0.987 152 D CA 1.582 55.488 54.000 -0.156 0.000 0.829 152 D CB -0.279 40.351 40.800 -0.282 0.000 0.961 152 D HN 0.624 nan 8.370 nan 0.000 0.460 153 Y N 1.074 121.331 120.300 -0.071 0.000 2.181 153 Y HA -0.145 4.382 4.550 -0.038 0.000 0.288 153 Y C 2.312 178.177 175.900 -0.058 0.000 1.146 153 Y CA 0.836 58.891 58.100 -0.075 0.000 1.164 153 Y CB -0.598 37.800 38.460 -0.103 0.000 0.982 153 Y HN -0.056 nan 8.280 nan 0.000 0.515 154 N N 0.463 119.220 118.700 0.096 0.000 2.106 154 N HA -0.149 4.568 4.740 -0.038 0.000 0.188 154 N C 1.819 177.303 175.510 -0.043 0.000 1.029 154 N CA 0.924 53.991 53.050 0.028 0.000 0.848 154 N CB -0.497 38.013 38.487 0.038 0.000 1.007 154 N HN 0.275 nan 8.380 nan 0.000 0.423 155 L N 0.490 121.660 121.223 -0.088 0.000 1.989 155 L HA -0.064 4.253 4.340 -0.038 0.000 0.211 155 L C 2.132 178.963 176.870 -0.065 0.000 1.071 155 L CA 1.407 56.139 54.840 -0.180 0.000 0.749 155 L CB -1.233 40.718 42.059 -0.179 0.000 0.890 155 L HN 0.250 nan 8.230 nan 0.000 0.431 156 L N -0.042 121.189 121.223 0.014 0.000 2.013 156 L HA -0.268 4.049 4.340 -0.038 0.000 0.212 156 L C 2.227 179.108 176.870 0.019 0.000 1.073 156 L CA 2.409 57.253 54.840 0.007 0.000 0.753 156 L CB -1.120 40.901 42.059 -0.063 0.000 0.890 156 L HN 0.579 nan 8.230 nan 0.000 0.432 157 D N -1.242 119.178 120.400 0.032 0.000 2.097 157 D HA -0.247 4.370 4.640 -0.038 0.000 0.195 157 D C 2.223 178.527 176.300 0.008 0.000 0.989 157 D CA 1.417 55.450 54.000 0.054 0.000 0.827 157 D CB -0.195 40.647 40.800 0.071 0.000 0.966 157 D HN 0.273 nan 8.370 nan 0.000 0.456 158 L N 0.173 121.378 121.223 -0.030 0.000 2.021 158 L HA -0.200 4.117 4.340 -0.038 0.000 0.215 158 L C 2.225 179.138 176.870 0.072 0.000 1.074 158 L CA 1.667 56.493 54.840 -0.022 0.000 0.760 158 L CB -0.478 41.507 42.059 -0.124 0.000 0.889 158 L HN 0.242 nan 8.230 nan 0.000 0.433 159 L N -1.776 119.453 121.223 0.010 0.000 2.056 159 L HA -0.212 4.105 4.340 -0.038 0.000 0.207 159 L C 2.467 179.398 176.870 0.101 0.000 1.078 159 L CA 1.075 55.946 54.840 0.052 0.000 0.749 159 L CB -0.539 41.543 42.059 0.038 0.000 0.901 159 L HN 0.291 nan 8.230 nan 0.000 0.433 160 L N 0.269 121.537 121.223 0.076 0.000 2.046 160 L HA -0.227 4.091 4.340 -0.038 0.000 0.208 160 L C 2.565 179.477 176.870 0.069 0.000 1.077 160 L CA 1.554 56.445 54.840 0.086 0.000 0.747 160 L CB -0.535 41.590 42.059 0.109 0.000 0.896 160 L HN 0.363 nan 8.230 nan 0.000 0.432 161 I N -3.736 116.836 120.570 0.002 0.000 2.546 161 I HA -0.195 3.952 4.170 -0.038 0.000 0.255 161 I C 2.177 178.225 176.117 -0.114 0.000 1.163 161 I CA 1.274 62.509 61.300 -0.108 0.000 1.457 161 I CB -0.608 37.183 38.000 -0.348 0.000 1.092 161 I HN 0.170 nan 8.210 nan 0.000 0.434 162 H N 1.426 120.494 119.070 -0.005 0.000 2.428 162 H HA 0.008 4.540 4.556 -0.039 0.000 0.296 162 H C 2.067 177.469 175.328 0.123 0.000 1.062 162 H CA 1.588 57.701 56.048 0.109 0.000 1.350 162 H CB 0.039 29.870 29.762 0.115 0.000 1.403 162 H HN 0.436 nan 8.280 nan 0.000 0.533 163 E N 0.001 120.313 120.200 0.187 0.000 2.153 163 E HA -0.128 4.199 4.350 -0.038 0.000 0.194 163 E C 2.088 178.756 176.600 0.114 0.000 0.988 163 E CA 1.078 57.564 56.400 0.143 0.000 0.811 163 E CB 0.115 29.885 29.700 0.116 0.000 0.746 163 E HN 0.251 nan 8.360 nan 0.000 0.466 164 V N 1.216 121.188 119.914 0.097 0.000 2.358 164 V HA -0.230 3.867 4.120 -0.038 0.000 0.246 164 V C 2.261 178.415 176.094 0.100 0.000 1.047 164 V CA 1.237 63.586 62.300 0.082 0.000 1.035 164 V CB -0.329 31.531 31.823 0.061 0.000 0.658 164 V HN 0.214 nan 8.190 nan 0.000 0.452 165 L N 0.319 121.616 121.223 0.123 0.000 2.056 165 L HA 0.141 4.458 4.340 -0.038 0.000 0.207 165 L C 1.268 178.225 176.870 0.145 0.000 1.078 165 L CA 2.121 57.049 54.840 0.147 0.000 0.749 165 L CB -0.347 41.808 42.059 0.160 0.000 0.901 165 L HN 0.269 nan 8.230 nan 0.000 0.433 166 A N -0.652 122.267 122.820 0.165 0.000 3.127 166 A HA 0.584 4.881 4.320 -0.038 0.000 0.319 166 A C -2.555 175.110 177.584 0.134 0.000 1.104 166 A CA -1.098 51.032 52.037 0.155 0.000 0.802 166 A CB -0.247 18.875 19.000 0.204 0.000 1.193 166 A HN 0.067 nan 8.150 nan 0.000 0.479 167 P HA 0.275 nan 4.420 nan 0.000 0.265 167 P C 1.236 178.587 177.300 0.084 0.000 1.187 167 P CA 2.084 65.237 63.100 0.089 0.000 0.766 167 P CB 0.751 32.492 31.700 0.068 0.000 0.820 168 G N 2.066 110.916 108.800 0.083 0.000 2.162 168 G HA2 -0.379 3.558 3.960 -0.038 0.000 0.260 168 G HA3 -0.379 3.558 3.960 -0.038 0.000 0.260 168 G C 1.128 176.084 174.900 0.093 0.000 0.976 168 G CA 0.303 45.447 45.100 0.073 0.000 0.655 168 G HN 0.741 nan 8.290 nan 0.000 0.533 169 C N -0.595 118.784 119.300 0.132 0.000 2.422 169 C HA 0.371 4.809 4.460 -0.038 0.000 0.286 169 C C 2.413 177.554 174.990 0.252 0.000 1.412 169 C CA 1.134 60.259 59.018 0.179 0.000 1.786 169 C CB -1.122 26.745 27.740 0.212 0.000 1.835 169 C HN 0.483 nan 8.230 nan 0.000 0.533 170 L N 0.669 122.025 121.223 0.223 0.000 2.585 170 L HA 0.121 4.438 4.340 -0.038 0.000 0.226 170 L C 1.883 178.858 176.870 0.175 0.000 1.113 170 L CA 0.338 55.358 54.840 0.301 0.000 0.876 170 L CB -0.584 41.608 42.059 0.222 0.000 1.072 170 L HN 0.182 nan 8.230 nan 0.000 0.468 171 D N 1.768 122.208 120.400 0.067 0.000 2.133 171 D HA -0.211 4.406 4.640 -0.038 0.000 0.195 171 D C 2.177 178.412 176.300 -0.108 0.000 0.997 171 D CA 1.646 55.641 54.000 -0.008 0.000 0.840 171 D CB 0.066 40.858 40.800 -0.013 0.000 0.947 171 D HN 0.313 nan 8.370 nan 0.000 0.452 172 A N -0.402 122.244 122.820 -0.290 0.000 2.216 172 A HA -0.032 4.265 4.320 -0.038 0.000 0.214 172 A C 0.173 177.376 177.584 -0.635 0.000 1.160 172 A CA 0.369 52.075 52.037 -0.551 0.000 0.725 172 A CB -0.414 18.089 19.000 -0.829 0.000 0.784 172 A HN 0.093 nan 8.150 nan 0.000 0.472 173 F N -0.321 119.636 119.950 0.013 0.000 2.552 173 F HA 0.330 4.835 4.527 -0.037 0.000 0.369 173 F C -1.693 174.116 175.800 0.014 0.000 1.112 173 F CA -2.551 55.455 58.000 0.010 0.000 1.129 173 F CB 1.452 40.462 39.000 0.017 0.000 1.360 173 F HN -0.017 nan 8.300 nan 0.000 0.473 174 P HA -0.142 nan 4.420 nan 0.000 0.217 174 P C 1.573 178.928 177.300 0.091 0.000 1.150 174 P CA 1.407 64.557 63.100 0.082 0.000 0.832 174 P CB 0.662 32.387 31.700 0.042 0.000 0.787 175 L N -1.070 120.209 121.223 0.093 0.000 2.027 175 L HA -0.094 4.223 4.340 -0.038 0.000 0.206 175 L C 2.912 179.832 176.870 0.082 0.000 1.074 175 L CA 1.110 55.986 54.840 0.060 0.000 0.745 175 L CB -1.044 41.025 42.059 0.017 0.000 0.898 175 L HN -0.110 nan 8.230 nan 0.000 0.433 176 L N -0.770 120.510 121.223 0.094 0.000 2.046 176 L HA -0.203 4.114 4.340 -0.038 0.000 0.208 176 L C 2.778 179.757 176.870 0.182 0.000 1.077 176 L CA 1.074 55.980 54.840 0.110 0.000 0.747 176 L CB -0.406 41.696 42.059 0.071 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 S N -0.181 115.614 115.700 0.160 0.000 2.356 177 S HA -0.192 4.255 4.470 -0.038 0.000 0.223 177 S C 2.145 176.803 174.600 0.098 0.000 1.032 177 S CA 1.337 59.612 58.200 0.124 0.000 1.005 177 S CB -0.273 62.989 63.200 0.103 0.000 0.867 177 S HN 0.518 nan 8.310 nan 0.000 0.449 178 A N 0.260 123.135 122.820 0.091 0.000 1.933 178 A HA -0.110 4.187 4.320 -0.038 0.000 0.218 178 A C 1.956 179.582 177.584 0.071 0.000 1.175 178 A CA 1.595 53.669 52.037 0.062 0.000 0.628 178 A CB -0.888 18.139 19.000 0.045 0.000 0.814 178 A HN 0.627 nan 8.150 nan 0.000 0.444 179 Y N 0.554 120.834 120.300 -0.033 0.000 2.145 179 Y HA -0.165 4.362 4.550 -0.039 0.000 0.286 179 Y C 2.278 178.151 175.900 -0.045 0.000 1.145 179 Y CA 1.937 60.002 58.100 -0.058 0.000 1.148 179 Y CB -0.452 37.977 38.460 -0.053 0.000 0.981 179 Y HN 0.046 nan 8.280 nan 0.000 0.507 180 V N 0.501 120.420 119.914 0.008 0.000 2.332 180 V HA -0.306 3.791 4.120 -0.038 0.000 0.248 180 V C 2.617 178.653 176.094 -0.096 0.000 1.055 180 V CA 2.033 64.284 62.300 -0.083 0.000 1.038 180 V CB -1.594 30.252 31.823 0.038 0.000 0.651 180 V HN 0.663 nan 8.190 nan 0.000 0.450 181 G N -0.630 108.144 108.800 -0.043 0.000 2.433 181 G HA2 -0.312 3.626 3.960 -0.038 0.000 0.216 181 G HA3 -0.312 3.626 3.960 -0.038 0.000 0.216 181 G C 1.715 176.574 174.900 -0.068 0.000 1.186 181 G CA 1.025 46.102 45.100 -0.039 0.000 0.779 181 G HN 0.434 nan 8.290 nan 0.000 0.543 182 R N -0.626 119.818 120.500 -0.092 0.000 2.073 182 R HA -0.005 4.312 4.340 -0.038 0.000 0.234 182 R C 2.514 178.733 176.300 -0.136 0.000 1.134 182 R CA 1.135 57.169 56.100 -0.111 0.000 0.952 182 R CB -0.330 29.892 30.300 -0.131 0.000 0.850 182 R HN 0.307 nan 8.270 nan 0.000 0.433 183 L N 0.232 121.319 121.223 -0.228 0.000 2.056 183 L HA -0.052 4.265 4.340 -0.038 0.000 0.207 183 L C 2.338 179.136 176.870 -0.120 0.000 1.078 183 L CA 1.554 56.270 54.840 -0.208 0.000 0.749 183 L CB -0.560 41.259 42.059 -0.399 0.000 0.901 183 L HN 0.089 nan 8.230 nan 0.000 0.433 184 S N -0.494 115.135 115.700 -0.118 0.000 2.419 184 S HA -0.140 4.308 4.470 -0.038 0.000 0.233 184 S C 2.005 176.583 174.600 -0.036 0.000 1.016 184 S CA 1.037 59.198 58.200 -0.065 0.000 0.974 184 S CB -0.330 62.836 63.200 -0.056 0.000 0.786 184 S HN 0.487 nan 8.310 nan 0.000 0.492 185 A N 1.031 123.829 122.820 -0.037 0.000 2.169 185 A HA 0.162 4.460 4.320 -0.038 0.000 0.212 185 A C 0.932 178.515 177.584 -0.002 0.000 1.153 185 A CA -0.062 51.965 52.037 -0.017 0.000 0.756 185 A CB -0.101 18.886 19.000 -0.021 0.000 0.813 185 A HN 0.335 nan 8.150 nan 0.000 0.471 186 R N 0.467 120.968 120.500 0.002 0.000 2.502 186 R HA 0.088 4.405 4.340 -0.038 0.000 0.292 186 R C -1.784 174.538 176.300 0.036 0.000 0.998 186 R CA -0.954 55.163 56.100 0.027 0.000 1.056 186 R CB 0.194 30.520 30.300 0.044 0.000 0.939 186 R HN 0.168 nan 8.270 nan 0.000 0.411 187 P HA -0.222 nan 4.420 nan 0.000 0.215 187 P C 0.437 177.769 177.300 0.054 0.000 1.157 187 P CA 1.439 64.563 63.100 0.039 0.000 0.874 187 P CB 0.235 31.957 31.700 0.036 0.000 0.790 188 K N -1.156 119.282 120.400 0.063 0.000 2.057 188 K HA -0.108 4.189 4.320 -0.038 0.000 0.206 188 K C 1.977 178.643 176.600 0.110 0.000 1.050 188 K CA 0.939 57.276 56.287 0.082 0.000 0.935 188 K CB -0.862 31.681 32.500 0.071 0.000 0.715 188 K HN 0.043 nan 8.250 nan 0.000 0.439 189 L N 2.149 123.429 121.223 0.094 0.000 2.056 189 L HA -0.157 4.160 4.340 -0.038 0.000 0.207 189 L C 2.248 179.175 176.870 0.095 0.000 1.078 189 L CA 1.791 56.697 54.840 0.110 0.000 0.749 189 L CB -0.464 41.651 42.059 0.094 0.000 0.901 189 L HN 0.041 nan 8.230 nan 0.000 0.433 190 K N -0.769 119.664 120.400 0.055 0.000 2.057 190 K HA -0.165 4.132 4.320 -0.038 0.000 0.207 190 K C 1.977 178.596 176.600 0.032 0.000 1.049 190 K CA 1.373 57.674 56.287 0.024 0.000 0.931 190 K CB -0.202 32.309 32.500 0.017 0.000 0.714 190 K HN 0.380 nan 8.250 nan 0.000 0.440 191 A N 0.904 123.762 122.820 0.064 0.000 1.883 191 A HA -0.182 4.115 4.320 -0.038 0.000 0.217 191 A C 2.033 179.675 177.584 0.096 0.000 1.186 191 A CA 1.523 53.604 52.037 0.073 0.000 0.624 191 A CB -0.925 18.127 19.000 0.087 0.000 0.822 191 A HN 0.537 nan 8.150 nan 0.000 0.444 192 F N 0.559 120.510 119.950 0.002 0.000 2.102 192 F HA -0.135 4.369 4.527 -0.038 0.000 0.298 192 F C 1.895 177.651 175.800 -0.073 0.000 1.105 192 F CA 1.738 59.743 58.000 0.009 0.000 1.239 192 F CB -0.293 38.727 39.000 0.033 0.000 0.991 192 F HN 0.134 nan 8.300 nan 0.000 0.474 193 L N -0.264 120.838 121.223 -0.202 0.000 2.191 193 L HA -0.163 4.154 4.340 -0.038 0.000 0.212 193 L C 2.532 179.272 176.870 -0.216 0.000 1.103 193 L CA 1.078 55.622 54.840 -0.494 0.000 0.769 193 L CB -0.932 40.925 42.059 -0.337 0.000 0.908 193 L HN 0.258 nan 8.230 nan 0.000 0.438 194 A N -0.691 122.066 122.820 -0.105 0.000 2.178 194 A HA 0.029 4.326 4.320 -0.038 0.000 0.211 194 A C 1.346 178.910 177.584 -0.033 0.000 1.157 194 A CA 0.421 52.438 52.037 -0.033 0.000 0.780 194 A CB -0.261 18.730 19.000 -0.013 0.000 0.828 194 A HN 0.405 nan 8.150 nan 0.000 0.476 195 S N 0.158 115.806 115.700 -0.087 0.000 2.576 195 S HA 0.280 4.727 4.470 -0.038 0.000 0.276 195 S C -1.280 173.281 174.600 -0.065 0.000 1.339 195 S CA -0.762 57.392 58.200 -0.078 0.000 1.039 195 S CB 0.890 64.031 63.200 -0.099 0.000 0.902 195 S HN 0.149 nan 8.310 nan 0.000 0.516 196 P HA -0.222 nan 4.420 nan 0.000 0.216 196 P C 1.400 178.680 177.300 -0.033 0.000 1.150 196 P CA 1.775 64.859 63.100 -0.027 0.000 0.843 196 P CB -0.172 31.518 31.700 -0.016 0.000 0.787 197 E N -1.265 118.914 120.200 -0.035 0.000 2.204 197 E HA -0.234 4.093 4.350 -0.038 0.000 0.195 197 E C 1.942 178.531 176.600 -0.017 0.000 0.990 197 E CA 0.831 57.232 56.400 0.003 0.000 0.821 197 E CB -0.851 28.892 29.700 0.073 0.000 0.750 197 E HN 0.265 nan 8.360 nan 0.000 0.477 198 Y N 1.087 121.204 120.300 -0.305 0.000 2.239 198 Y HA 0.006 4.533 4.550 -0.038 0.000 0.293 198 Y C 2.260 178.076 175.900 -0.139 0.000 1.126 198 Y CA 1.053 58.970 58.100 -0.305 0.000 1.128 198 Y CB -0.104 37.958 38.460 -0.663 0.000 1.066 198 Y HN -0.121 nan 8.280 nan 0.000 0.516 199 V N 1.414 121.315 119.914 -0.022 0.000 2.407 199 V HA -0.273 3.824 4.120 -0.038 0.000 0.248 199 V C 1.117 177.156 176.094 -0.092 0.000 1.055 199 V CA 2.125 64.402 62.300 -0.038 0.000 1.049 199 V CB -0.606 31.235 31.823 0.031 0.000 0.662 199 V HN 0.475 nan 8.190 nan 0.000 0.455 200 N N -0.271 118.385 118.700 -0.072 0.000 2.270 200 N HA 0.200 4.917 4.740 -0.038 0.000 0.198 200 N C 0.185 175.657 175.510 -0.064 0.000 1.117 200 N CA 0.152 53.167 53.050 -0.057 0.000 0.845 200 N CB 0.278 38.745 38.487 -0.032 0.000 0.980 200 N HN 0.366 nan 8.380 nan 0.000 0.486 201 L N 2.777 123.941 121.223 -0.097 0.000 2.292 201 L HA 0.337 4.654 4.340 -0.038 0.000 0.284 201 L C -1.935 174.872 176.870 -0.106 0.000 1.065 201 L CA -1.516 53.277 54.840 -0.079 0.000 0.806 201 L CB 1.326 43.351 42.059 -0.057 0.000 1.175 201 L HN -0.166 nan 8.230 nan 0.000 0.431 202 P HA 0.115 nan 4.420 nan 0.000 0.272 202 P C 0.873 178.135 177.300 -0.064 0.000 1.223 202 P CA -0.232 62.823 63.100 -0.074 0.000 0.784 202 P CB 1.225 32.889 31.700 -0.061 0.000 0.923 203 I N -0.042 120.489 120.570 -0.065 0.000 2.226 203 I HA -0.157 3.990 4.170 -0.038 0.000 0.245 203 I C 1.163 177.307 176.117 0.045 0.000 1.100 203 I CA 1.499 62.788 61.300 -0.018 0.000 1.374 203 I CB -0.395 37.606 38.000 0.002 0.000 1.057 203 I HN 0.378 nan 8.210 nan 0.000 0.413 204 N N -0.165 118.532 118.700 -0.005 0.000 2.469 204 N HA 0.249 4.967 4.740 -0.038 0.000 0.286 204 N C 0.653 176.156 175.510 -0.010 0.000 1.275 204 N CA -0.051 53.003 53.050 0.006 0.000 0.790 204 N CB 1.278 39.641 38.487 -0.206 0.000 1.446 204 N HN -0.017 nan 8.380 nan 0.000 0.501 205 G N -0.049 108.815 108.800 0.107 0.000 2.572 205 G HA2 -0.182 3.755 3.960 -0.038 0.000 0.216 205 G HA3 -0.182 3.755 3.960 -0.038 0.000 0.216 205 G C 0.756 175.651 174.900 -0.009 0.000 1.133 205 G CA 0.442 45.574 45.100 0.052 0.000 0.791 205 G HN 0.654 nan 8.290 nan 0.000 0.538 206 N N -0.654 117.997 118.700 -0.082 0.000 2.204 206 N HA 0.208 4.925 4.740 -0.038 0.000 0.219 206 N C 1.357 176.755 175.510 -0.186 0.000 1.151 206 N CA 0.132 53.105 53.050 -0.130 0.000 0.867 206 N CB -0.070 38.322 38.487 -0.159 0.000 1.043 206 N HN 0.274 nan 8.380 nan 0.000 0.516 207 G N 0.337 109.028 108.800 -0.182 0.000 2.168 207 G HA2 -0.338 3.599 3.960 -0.038 0.000 0.257 207 G HA3 -0.338 3.599 3.960 -0.038 0.000 0.257 207 G C -0.397 174.342 174.900 -0.269 0.000 0.997 207 G CA 0.502 45.492 45.100 -0.183 0.000 0.708 207 G HN 0.505 nan 8.290 nan 0.000 0.520 208 K N 0.201 120.366 120.400 -0.392 0.000 2.138 208 K HA 0.629 4.926 4.320 -0.038 0.000 0.263 208 K C 0.472 176.790 176.600 -0.471 0.000 0.965 208 K CA -0.317 55.601 56.287 -0.614 0.000 0.868 208 K CB 1.246 33.190 32.500 -0.928 0.000 1.083 208 K HN 0.675 nan 8.250 nan 0.000 0.443 209 Q N 0.000 119.569 119.800 -0.384 0.000 2.315 209 Q HA 0.000 4.317 4.340 -0.038 0.000 0.214 209 Q CA 0.000 55.738 55.803 -0.108 0.000 1.022 209 Q CB 0.000 28.703 28.738 -0.058 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481