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 1mkz_1_A DATA FIRST_RESID 3 DATA SEQUENCE QVSTEFIPTR IAILTVSNRR GEEDDTSGHY LRDSAQEAGH HVVDKAIVKE DATA SEQUENCE NRYAIRAQVS AWIASDDVQV VLITGGTGLT EGDQAPEALL PLFDREVEGF DATA SEQUENCE GEVFRXLSFE EIGTSTLQSR AVAGVANKTL ILAXPGSTKA CRTAWENIIA DATA SEQUENCE PQLDARTRPC NFHPHLKKGS 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.966 176.000 -0.057 0.000 1.003 3 Q CA 0.000 55.771 55.803 -0.053 0.000 1.022 3 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 4 V N 1.951 121.840 119.914 -0.040 0.000 2.407 4 V HA 0.696 4.815 4.120 -0.002 0.000 0.291 4 V C -0.503 175.569 176.094 -0.036 0.000 1.018 4 V CA -0.452 61.825 62.300 -0.038 0.000 0.842 4 V CB 1.512 33.317 31.823 -0.030 0.000 0.996 4 V HN 0.463 nan 8.190 nan 0.000 0.426 5 S N 2.982 118.653 115.700 -0.048 0.000 2.580 5 S HA 0.133 4.601 4.470 -0.002 0.000 0.274 5 S C 1.354 175.934 174.600 -0.034 0.000 1.329 5 S CA 0.048 58.214 58.200 -0.057 0.000 1.036 5 S CB 1.322 64.456 63.200 -0.110 0.000 0.919 5 S HN 0.836 nan 8.310 nan 0.000 0.515 6 T N 3.400 117.937 114.554 -0.028 0.000 3.035 6 T HA 0.046 4.394 4.350 -0.002 0.000 0.268 6 T C 0.151 174.848 174.700 -0.004 0.000 1.109 6 T CA 0.829 62.921 62.100 -0.013 0.000 1.119 6 T CB -0.184 68.677 68.868 -0.012 0.000 0.900 6 T HN 0.775 nan 8.240 nan 0.000 0.503 7 E N -0.005 120.186 120.200 -0.015 0.000 2.312 7 E HA 0.398 4.747 4.350 -0.002 0.000 0.267 7 E C -1.147 175.462 176.600 0.015 0.000 0.894 7 E CA -1.081 55.325 56.400 0.010 0.000 0.773 7 E CB 1.428 31.124 29.700 -0.006 0.000 1.241 7 E HN 0.094 nan 8.360 nan 0.000 0.432 8 F N 2.126 122.028 119.950 -0.080 0.000 2.529 8 F HA 0.277 4.803 4.527 -0.002 0.000 0.365 8 F C -0.456 175.273 175.800 -0.118 0.000 1.102 8 F CA 0.030 57.972 58.000 -0.096 0.000 1.271 8 F CB 0.398 39.341 39.000 -0.094 0.000 1.120 8 F HN 0.351 nan 8.300 nan 0.000 0.579 9 I N 7.769 127.817 120.570 -0.869 0.000 2.448 9 I HA 0.258 4.427 4.170 -0.002 0.000 0.281 9 I C -2.362 173.308 176.117 -0.746 0.000 1.027 9 I CA -2.149 58.770 61.300 -0.634 0.000 1.111 9 I CB 1.541 39.129 38.000 -0.686 0.000 1.236 9 I HN 0.435 nan 8.210 nan 0.000 0.452 10 P HA 0.013 nan 4.420 nan 0.000 0.264 10 P C -0.172 177.125 177.300 -0.005 0.000 1.183 10 P CA 0.165 63.064 63.100 -0.335 0.000 0.763 10 P CB 0.413 31.844 31.700 -0.449 0.000 0.807 11 T N 0.809 115.513 114.554 0.251 0.000 2.945 11 T HA 0.532 4.881 4.350 -0.002 0.000 0.286 11 T C -0.036 174.721 174.700 0.095 0.000 1.025 11 T CA -1.116 61.057 62.100 0.121 0.000 1.039 11 T CB 1.162 70.012 68.868 -0.029 0.000 1.068 11 T HN 0.182 nan 8.240 nan 0.000 0.497 12 R N 1.418 121.940 120.500 0.038 0.000 2.207 12 R HA 0.585 4.924 4.340 -0.002 0.000 0.334 12 R C -0.622 175.625 176.300 -0.087 0.000 1.013 12 R CA -0.448 55.666 56.100 0.022 0.000 0.858 12 R CB 0.685 30.993 30.300 0.013 0.000 1.094 12 R HN 0.604 nan 8.270 nan 0.000 0.457 13 I N 1.828 122.334 120.570 -0.107 0.000 2.474 13 I HA 0.481 4.649 4.170 -0.002 0.000 0.294 13 I C -0.198 175.734 176.117 -0.307 0.000 1.005 13 I CA -0.873 60.312 61.300 -0.192 0.000 1.113 13 I CB 2.150 40.068 38.000 -0.137 0.000 1.289 13 I HN 0.583 nan 8.210 nan 0.000 0.436 14 A N 7.214 129.736 122.820 -0.497 0.000 2.337 14 A HA 0.861 5.180 4.320 -0.002 0.000 0.329 14 A C -0.787 176.450 177.584 -0.578 0.000 1.146 14 A CA -0.487 51.038 52.037 -0.852 0.000 0.800 14 A CB 0.923 18.749 19.000 -1.956 0.000 1.220 14 A HN 0.658 nan 8.150 nan 0.000 0.472 15 I N 2.219 122.561 120.570 -0.381 0.000 2.436 15 I HA 0.335 4.504 4.170 -0.002 0.000 0.289 15 I C -1.101 175.097 176.117 0.134 0.000 1.010 15 I CA -0.673 60.569 61.300 -0.096 0.000 1.098 15 I CB 1.833 39.793 38.000 -0.067 0.000 1.266 15 I HN 0.530 nan 8.210 nan 0.000 0.434 16 L N 6.277 127.634 121.223 0.223 0.000 2.313 16 L HA 0.537 4.876 4.340 -0.002 0.000 0.283 16 L C -0.263 176.687 176.870 0.134 0.000 1.013 16 L CA 0.219 55.219 54.840 0.267 0.000 0.816 16 L CB 1.736 43.977 42.059 0.304 0.000 1.236 16 L HN 0.492 nan 8.230 nan 0.000 0.419 17 T N 4.268 118.882 114.554 0.102 0.000 2.829 17 T HA 0.534 4.883 4.350 -0.002 0.000 0.282 17 T C -0.547 174.179 174.700 0.043 0.000 0.990 17 T CA -0.350 61.786 62.100 0.059 0.000 1.028 17 T CB 1.342 70.233 68.868 0.039 0.000 0.951 17 T HN 0.322 nan 8.240 nan 0.000 0.460 18 V N 3.389 123.321 119.914 0.030 0.000 2.313 18 V HA 0.671 4.790 4.120 -0.002 0.000 0.278 18 V C -0.029 176.070 176.094 0.009 0.000 1.017 18 V CA -0.414 61.895 62.300 0.015 0.000 0.823 18 V CB 1.044 32.873 31.823 0.010 0.000 1.010 18 V HN 0.919 nan 8.190 nan 0.000 0.443 19 S N 3.380 119.083 115.700 0.005 0.000 2.566 19 S HA 0.367 4.836 4.470 -0.002 0.000 0.273 19 S C 0.520 175.121 174.600 0.001 0.000 1.157 19 S CA -0.670 57.531 58.200 0.002 0.000 0.938 19 S CB 1.434 64.633 63.200 -0.001 0.000 1.087 19 S HN 0.733 nan 8.310 nan 0.000 0.474 20 N N 2.216 120.916 118.700 0.001 0.000 2.309 20 N HA 0.060 4.798 4.740 -0.002 0.000 0.182 20 N C 1.674 177.185 175.510 0.002 0.000 1.018 20 N CA 0.746 53.797 53.050 0.001 0.000 0.876 20 N CB 0.105 38.593 38.487 0.002 0.000 0.972 20 N HN 0.481 nan 8.380 nan 0.000 0.434 21 R N -0.392 120.108 120.500 0.000 0.000 2.383 21 R HA 0.234 4.573 4.340 -0.002 0.000 0.205 21 R C -0.050 176.249 176.300 -0.002 0.000 0.875 21 R CA -0.212 55.888 56.100 -0.000 0.000 1.039 21 R CB 0.623 30.923 30.300 -0.000 0.000 1.267 21 R HN -0.005 nan 8.270 nan 0.000 0.635 22 R N 1.064 121.560 120.500 -0.007 0.000 2.438 22 R HA 0.243 4.581 4.340 -0.002 0.000 0.287 22 R C 0.290 176.585 176.300 -0.009 0.000 1.077 22 R CA 0.060 56.151 56.100 -0.015 0.000 1.034 22 R CB 1.100 31.383 30.300 -0.028 0.000 0.993 22 R HN 0.089 nan 8.270 nan 0.000 0.459 23 G N 0.385 109.181 108.800 -0.007 0.000 2.753 23 G HA2 0.045 4.003 3.960 -0.002 0.000 0.285 23 G HA3 0.045 4.003 3.960 -0.002 0.000 0.285 23 G C 0.349 175.252 174.900 0.005 0.000 1.344 23 G CA -0.435 44.669 45.100 0.007 0.000 1.050 23 G HN 0.555 nan 8.290 nan 0.000 0.532 24 E N -0.363 119.862 120.200 0.042 0.000 2.160 24 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 24 E C 2.324 178.985 176.600 0.102 0.000 0.991 24 E CA 1.259 57.718 56.400 0.098 0.000 0.810 24 E CB 0.113 29.900 29.700 0.144 0.000 0.742 24 E HN 0.458 nan 8.360 nan 0.000 0.466 25 E N 0.916 121.158 120.200 0.070 0.000 2.118 25 E HA -0.176 4.173 4.350 -0.002 0.000 0.195 25 E C 0.984 177.606 176.600 0.038 0.000 0.992 25 E CA 1.608 58.056 56.400 0.080 0.000 0.804 25 E CB -0.213 29.515 29.700 0.047 0.000 0.741 25 E HN 0.341 nan 8.360 nan 0.000 0.458 26 D N -0.560 119.815 120.400 -0.041 0.000 2.720 26 D HA 0.031 4.669 4.640 -0.002 0.000 0.285 26 D C -0.670 175.528 176.300 -0.170 0.000 1.359 26 D CA -0.374 53.580 54.000 -0.076 0.000 0.818 26 D CB -0.285 40.495 40.800 -0.034 0.000 1.108 26 D HN -0.145 nan 8.370 nan 0.000 0.474 27 D N 0.478 120.662 120.400 -0.360 0.000 2.619 27 D HA 0.042 4.681 4.640 -0.002 0.000 0.224 27 D C 1.192 177.193 176.300 -0.499 0.000 1.133 27 D CA 0.078 53.839 54.000 -0.399 0.000 1.017 27 D CB 0.544 41.121 40.800 -0.372 0.000 1.077 27 D HN -0.024 nan 8.370 nan 0.000 0.503 28 T N 0.064 114.481 114.554 -0.228 0.000 2.746 28 T HA -0.141 4.207 4.350 -0.002 0.000 0.267 28 T C 1.761 176.465 174.700 0.006 0.000 1.039 28 T CA 1.729 63.773 62.100 -0.093 0.000 1.142 28 T CB 0.196 69.048 68.868 -0.026 0.000 0.866 28 T HN 0.258 nan 8.240 nan 0.000 0.444 29 S N 0.117 115.820 115.700 0.005 0.000 2.395 29 S HA 0.100 4.569 4.470 -0.002 0.000 0.225 29 S C 2.256 176.925 174.600 0.115 0.000 1.027 29 S CA 0.907 59.160 58.200 0.089 0.000 0.965 29 S CB -0.700 62.537 63.200 0.062 0.000 0.812 29 S HN 0.648 nan 8.310 nan 0.000 0.482 30 G N 1.277 110.101 108.800 0.041 0.000 2.418 30 G HA2 -0.219 3.739 3.960 -0.002 0.000 0.217 30 G HA3 -0.219 3.739 3.960 -0.002 0.000 0.217 30 G C 1.060 176.045 174.900 0.141 0.000 1.158 30 G CA 0.741 45.882 45.100 0.068 0.000 0.771 30 G HN 0.597 nan 8.290 nan 0.000 0.545 31 H N -1.652 117.429 119.070 0.017 0.000 2.352 31 H HA -0.148 4.407 4.556 -0.002 0.000 0.299 31 H C 2.272 177.579 175.328 -0.036 0.000 1.097 31 H CA 1.281 57.324 56.048 -0.008 0.000 1.311 31 H CB -0.086 29.686 29.762 0.018 0.000 1.377 31 H HN 0.442 nan 8.280 nan 0.000 0.504 32 Y N 1.757 122.093 120.300 0.059 0.000 2.128 32 Y HA -0.234 4.315 4.550 -0.002 0.000 0.284 32 Y C 2.207 178.020 175.900 -0.144 0.000 1.154 32 Y CA 1.289 59.372 58.100 -0.028 0.000 1.149 32 Y CB -0.551 37.904 38.460 -0.009 0.000 0.976 32 Y HN 0.044 nan 8.280 nan 0.000 0.505 33 L N 0.052 121.089 121.223 -0.310 0.000 2.056 33 L HA -0.187 4.152 4.340 -0.002 0.000 0.207 33 L C 2.849 179.384 176.870 -0.558 0.000 1.078 33 L CA 1.665 56.190 54.840 -0.525 0.000 0.749 33 L CB -0.615 41.330 42.059 -0.189 0.000 0.901 33 L HN 0.178 nan 8.230 nan 0.000 0.433 34 R N 0.419 120.738 120.500 -0.302 0.000 2.073 34 R HA -0.185 4.154 4.340 -0.002 0.000 0.234 34 R C 1.813 177.940 176.300 -0.288 0.000 1.134 34 R CA 2.088 58.042 56.100 -0.244 0.000 0.952 34 R CB -0.255 29.973 30.300 -0.121 0.000 0.850 34 R HN 0.311 nan 8.270 nan 0.000 0.433 35 D N 0.062 120.292 120.400 -0.283 0.000 2.123 35 D HA -0.101 4.538 4.640 -0.002 0.000 0.196 35 D C 1.974 178.069 176.300 -0.342 0.000 0.992 35 D CA 1.465 55.315 54.000 -0.250 0.000 0.833 35 D CB -0.220 40.473 40.800 -0.178 0.000 0.954 35 D HN 0.180 nan 8.370 nan 0.000 0.455 36 S N 0.293 115.615 115.700 -0.630 0.000 2.368 36 S HA -0.059 4.410 4.470 -0.002 0.000 0.224 36 S C 2.085 176.350 174.600 -0.558 0.000 1.029 36 S CA 0.937 58.703 58.200 -0.723 0.000 0.988 36 S CB -0.132 62.192 63.200 -1.459 0.000 0.838 36 S HN 0.362 nan 8.310 nan 0.000 0.462 37 A N 1.932 124.316 122.820 -0.728 0.000 1.877 37 A HA -0.149 4.169 4.320 -0.002 0.000 0.216 37 A C 2.180 179.773 177.584 0.015 0.000 1.186 37 A CA 1.221 53.083 52.037 -0.291 0.000 0.620 37 A CB -0.602 18.195 19.000 -0.339 0.000 0.822 37 A HN 0.464 nan 8.150 nan 0.000 0.443 38 Q N -0.234 119.518 119.800 -0.080 0.000 2.050 38 Q HA -0.220 4.118 4.340 -0.002 0.000 0.202 38 Q C 1.872 177.854 176.000 -0.031 0.000 0.980 38 Q CA 1.670 57.457 55.803 -0.027 0.000 0.840 38 Q CB -0.445 28.266 28.738 -0.046 0.000 0.898 38 Q HN 0.796 nan 8.270 nan 0.000 0.424 39 E N 0.903 121.068 120.200 -0.058 0.000 2.118 39 E HA -0.151 4.198 4.350 -0.002 0.000 0.195 39 E C 1.790 178.366 176.600 -0.039 0.000 0.992 39 E CA 1.042 57.416 56.400 -0.044 0.000 0.804 39 E CB -0.091 29.585 29.700 -0.041 0.000 0.741 39 E HN 0.358 nan 8.360 nan 0.000 0.458 40 A N -0.161 122.671 122.820 0.021 0.000 2.206 40 A HA 0.161 4.479 4.320 -0.002 0.000 0.211 40 A C 1.755 179.182 177.584 -0.261 0.000 1.158 40 A CA 1.047 53.065 52.037 -0.032 0.000 0.761 40 A CB -0.179 18.999 19.000 0.297 0.000 0.801 40 A HN 0.375 nan 8.150 nan 0.000 0.473 41 G N -1.946 106.774 108.800 -0.134 0.000 2.163 41 G HA2 -0.179 3.780 3.960 -0.002 0.000 0.213 41 G HA3 -0.179 3.780 3.960 -0.002 0.000 0.213 41 G C 0.139 174.974 174.900 -0.109 0.000 0.991 41 G CA 0.159 45.196 45.100 -0.106 0.000 0.653 41 G HN 0.637 nan 8.290 nan 0.000 0.518 42 H N 0.056 119.194 119.070 0.113 0.000 2.581 42 H HA 0.471 5.025 4.556 -0.002 0.000 0.369 42 H C 0.043 175.301 175.328 -0.117 0.000 1.351 42 H CA 0.291 56.315 56.048 -0.041 0.000 1.434 42 H CB 0.431 30.260 29.762 0.112 0.000 1.558 42 H HN 0.486 nan 8.280 nan 0.000 0.608 43 H N -0.287 118.890 119.070 0.180 0.000 2.587 43 H HA 0.266 4.821 4.556 -0.002 0.000 0.325 43 H C -0.550 174.782 175.328 0.006 0.000 1.012 43 H CA -0.706 55.379 56.048 0.063 0.000 1.213 43 H CB 1.103 30.890 29.762 0.042 0.000 1.431 43 H HN 0.115 nan 8.280 nan 0.000 0.492 44 V N 5.500 125.464 119.914 0.082 0.000 2.356 44 V HA -0.042 4.076 4.120 -0.002 0.000 0.258 44 V C 1.355 177.422 176.094 -0.045 0.000 1.065 44 V CA -0.065 62.218 62.300 -0.028 0.000 0.935 44 V CB 0.438 32.223 31.823 -0.063 0.000 1.061 44 V HN 0.764 nan 8.190 nan 0.000 0.484 45 V N 0.293 120.154 119.914 -0.089 0.000 3.235 45 V HA 0.329 4.447 4.120 -0.002 0.000 0.259 45 V C 0.463 176.496 176.094 -0.103 0.000 1.133 45 V CA 0.871 63.118 62.300 -0.087 0.000 1.128 45 V CB 0.175 31.944 31.823 -0.090 0.000 0.757 45 V HN 0.732 nan 8.190 nan 0.000 0.469 46 D N -0.647 119.646 120.400 -0.178 0.000 2.648 46 D HA 0.510 5.149 4.640 -0.002 0.000 0.244 46 D C -1.432 174.804 176.300 -0.106 0.000 1.244 46 D CA -0.485 53.458 54.000 -0.094 0.000 0.772 46 D CB 2.578 43.355 40.800 -0.039 0.000 1.379 46 D HN 0.304 nan 8.370 nan 0.000 0.428 47 K N 0.787 121.248 120.400 0.101 0.000 2.543 47 K HA 0.811 5.130 4.320 -0.002 0.000 0.255 47 K C -2.025 174.731 176.600 0.259 0.000 0.934 47 K CA -0.601 55.769 56.287 0.139 0.000 0.810 47 K CB 1.775 34.316 32.500 0.068 0.000 1.315 47 K HN 0.426 nan 8.250 nan 0.000 0.433 48 A N 3.756 126.757 122.820 0.301 0.000 2.587 48 A HA 0.742 5.061 4.320 -0.002 0.000 0.293 48 A C -1.541 176.126 177.584 0.138 0.000 1.087 48 A CA -0.825 51.331 52.037 0.198 0.000 0.692 48 A CB 1.054 20.147 19.000 0.156 0.000 1.291 48 A HN 0.592 nan 8.150 nan 0.000 0.407 49 I N 1.306 121.923 120.570 0.079 0.000 2.465 49 I HA 0.596 4.764 4.170 -0.002 0.000 0.291 49 I C -0.379 175.752 176.117 0.023 0.000 1.014 49 I CA -1.025 60.306 61.300 0.051 0.000 1.093 49 I CB 1.966 39.990 38.000 0.040 0.000 1.267 49 I HN 0.623 nan 8.210 nan 0.000 0.431 50 V N 2.232 122.153 119.914 0.011 0.000 3.102 50 V HA 0.604 4.722 4.120 -0.002 0.000 0.312 50 V C -0.300 175.792 176.094 -0.004 0.000 1.135 50 V CA -1.068 61.229 62.300 -0.006 0.000 1.022 50 V CB 1.839 33.645 31.823 -0.028 0.000 1.056 50 V HN 0.603 nan 8.190 nan 0.000 0.436 51 K N 0.315 120.711 120.400 -0.006 0.000 2.118 51 K HA 0.330 4.649 4.320 -0.002 0.000 0.240 51 K C -0.041 176.552 176.600 -0.012 0.000 1.035 51 K CA -0.414 55.871 56.287 -0.004 0.000 0.899 51 K CB 0.571 33.072 32.500 0.002 0.000 1.085 51 K HN 0.787 nan 8.250 nan 0.000 0.498 52 E N 2.186 122.379 120.200 -0.012 0.000 1.972 52 E HA -0.006 4.343 4.350 -0.002 0.000 0.292 52 E C -0.435 176.145 176.600 -0.033 0.000 1.193 52 E CA -0.063 56.324 56.400 -0.022 0.000 1.228 52 E CB -0.213 29.479 29.700 -0.014 0.000 1.167 52 E HN 0.263 nan 8.360 nan 0.000 0.479 53 N N 1.727 120.397 118.700 -0.050 0.000 2.430 53 N HA 0.066 4.805 4.740 -0.002 0.000 0.290 53 N C 0.701 176.108 175.510 -0.171 0.000 1.063 53 N CA -0.411 52.599 53.050 -0.067 0.000 0.883 53 N CB 1.193 39.683 38.487 0.005 0.000 1.465 53 N HN 0.273 nan 8.380 nan 0.000 0.493 54 R N 2.770 123.053 120.500 -0.360 0.000 2.120 54 R HA -0.102 4.236 4.340 -0.002 0.000 0.234 54 R C 0.522 176.522 176.300 -0.500 0.000 1.123 54 R CA 1.448 57.261 56.100 -0.479 0.000 0.975 54 R CB -0.472 29.466 30.300 -0.604 0.000 0.866 54 R HN 0.486 nan 8.270 nan 0.000 0.446 55 Y N 1.209 121.482 120.300 -0.044 0.000 2.220 55 Y HA 0.150 4.699 4.550 -0.001 0.000 0.291 55 Y C 2.876 178.740 175.900 -0.061 0.000 1.129 55 Y CA 0.652 58.722 58.100 -0.050 0.000 1.161 55 Y CB -0.657 37.778 38.460 -0.042 0.000 0.997 55 Y HN 0.197 nan 8.280 nan 0.000 0.522 56 A N 0.598 123.443 122.820 0.041 0.000 1.908 56 A HA -0.167 4.152 4.320 -0.002 0.000 0.218 56 A C 2.241 179.781 177.584 -0.073 0.000 1.181 56 A CA 1.908 53.935 52.037 -0.015 0.000 0.627 56 A CB -1.129 17.863 19.000 -0.015 0.000 0.818 56 A HN 0.472 nan 8.150 nan 0.000 0.445 57 I N -0.995 119.522 120.570 -0.089 0.000 2.142 57 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 57 I C 2.767 178.816 176.117 -0.112 0.000 1.078 57 I CA 1.526 62.765 61.300 -0.101 0.000 1.343 57 I CB -0.359 37.584 38.000 -0.094 0.000 1.046 57 I HN 0.266 nan 8.210 nan 0.000 0.405 58 R N 0.702 121.141 120.500 -0.101 0.000 2.105 58 R HA -0.147 4.191 4.340 -0.002 0.000 0.239 58 R C 2.426 178.675 176.300 -0.084 0.000 1.135 58 R CA 1.431 57.483 56.100 -0.081 0.000 0.967 58 R CB -0.483 29.784 30.300 -0.055 0.000 0.861 58 R HN 0.401 nan 8.270 nan 0.000 0.442 59 A N 0.802 123.571 122.820 -0.084 0.000 1.858 59 A HA -0.244 4.075 4.320 -0.002 0.000 0.216 59 A C 2.128 179.589 177.584 -0.205 0.000 1.190 59 A CA 1.488 53.463 52.037 -0.104 0.000 0.617 59 A CB -0.449 18.505 19.000 -0.077 0.000 0.827 59 A HN 0.218 nan 8.150 nan 0.000 0.443 60 Q N -0.185 119.440 119.800 -0.291 0.000 2.079 60 Q HA -0.072 4.267 4.340 -0.002 0.000 0.200 60 Q C 1.841 177.428 176.000 -0.687 0.000 0.974 60 Q CA 2.157 57.614 55.803 -0.578 0.000 0.840 60 Q CB -0.527 27.833 28.738 -0.631 0.000 0.898 60 Q HN 0.318 nan 8.270 nan 0.000 0.430 61 V N 0.111 119.812 119.914 -0.356 0.000 2.427 61 V HA -0.190 3.929 4.120 -0.002 0.000 0.248 61 V C 2.205 178.274 176.094 -0.041 0.000 1.051 61 V CA 1.784 64.017 62.300 -0.112 0.000 1.048 61 V CB -0.609 31.226 31.823 0.020 0.000 0.666 61 V HN 0.311 nan 8.190 nan 0.000 0.456 62 S N 0.265 115.917 115.700 -0.081 0.000 2.383 62 S HA -0.122 4.346 4.470 -0.002 0.000 0.227 62 S C 2.246 176.828 174.600 -0.030 0.000 1.026 62 S CA 1.314 59.495 58.200 -0.031 0.000 0.981 62 S CB -0.394 62.784 63.200 -0.036 0.000 0.818 62 S HN 0.648 nan 8.310 nan 0.000 0.472 63 A N 1.136 123.888 122.820 -0.114 0.000 1.877 63 A HA -0.119 4.199 4.320 -0.002 0.000 0.216 63 A C 1.846 179.468 177.584 0.063 0.000 1.186 63 A CA 1.295 53.282 52.037 -0.083 0.000 0.620 63 A CB -0.814 18.065 19.000 -0.201 0.000 0.822 63 A HN 0.634 nan 8.150 nan 0.000 0.443 64 W N -0.210 121.090 121.300 -0.000 0.000 2.388 64 W HA 0.001 4.660 4.660 -0.002 0.000 0.294 64 W C 2.081 178.596 176.519 -0.007 0.000 1.212 64 W CA 0.249 57.591 57.345 -0.005 0.000 1.271 64 W CB -1.127 28.328 29.460 -0.009 0.000 1.126 64 W HN 0.290 nan 8.180 nan 0.000 0.535 65 I N 0.588 121.284 120.570 0.210 0.000 2.163 65 I HA -0.314 3.855 4.170 -0.002 0.000 0.243 65 I C 2.489 178.656 176.117 0.084 0.000 1.085 65 I CA 1.939 63.310 61.300 0.119 0.000 1.347 65 I CB -0.818 37.239 38.000 0.094 0.000 1.044 65 I HN -0.147 nan 8.210 nan 0.000 0.408 66 A N 0.248 123.114 122.820 0.076 0.000 2.119 66 A HA -0.032 4.287 4.320 -0.002 0.000 0.216 66 A C 1.473 179.093 177.584 0.059 0.000 1.152 66 A CA 0.699 52.768 52.037 0.054 0.000 0.708 66 A CB -0.637 18.386 19.000 0.037 0.000 0.805 66 A HN 0.510 nan 8.150 nan 0.000 0.460 67 S N 0.059 115.812 115.700 0.088 0.000 2.576 67 S HA 0.072 4.540 4.470 -0.002 0.000 0.272 67 S C 0.279 174.910 174.600 0.052 0.000 1.352 67 S CA 0.165 58.415 58.200 0.083 0.000 1.021 67 S CB 0.556 63.833 63.200 0.128 0.000 0.887 67 S HN 0.323 nan 8.310 nan 0.000 0.542 68 D N 0.670 121.094 120.400 0.040 0.000 2.234 68 D HA -0.040 4.598 4.640 -0.002 0.000 0.205 68 D C 1.405 177.714 176.300 0.016 0.000 0.962 68 D CA 1.356 55.370 54.000 0.025 0.000 0.855 68 D CB -0.186 40.626 40.800 0.021 0.000 0.951 68 D HN 0.850 nan 8.370 nan 0.000 0.500 69 D N -0.232 120.178 120.400 0.016 0.000 2.388 69 D HA -0.034 4.605 4.640 -0.002 0.000 0.208 69 D C 0.595 176.880 176.300 -0.026 0.000 1.035 69 D CA 0.052 54.051 54.000 -0.002 0.000 0.875 69 D CB 0.133 40.931 40.800 -0.004 0.000 0.984 69 D HN -0.086 nan 8.370 nan 0.000 0.508 70 V N 1.798 121.694 119.914 -0.030 0.000 2.455 70 V HA 0.097 4.215 4.120 -0.002 0.000 0.273 70 V C 1.141 177.189 176.094 -0.076 0.000 1.045 70 V CA -0.008 62.238 62.300 -0.090 0.000 0.976 70 V CB 1.368 33.111 31.823 -0.133 0.000 0.993 70 V HN 0.055 nan 8.190 nan 0.000 0.475 71 Q N 3.236 122.971 119.800 -0.108 0.000 2.394 71 Q HA 0.248 4.587 4.340 -0.002 0.000 0.218 71 Q C -0.310 175.591 176.000 -0.165 0.000 0.907 71 Q CA 0.511 56.240 55.803 -0.122 0.000 0.919 71 Q CB 1.271 29.930 28.738 -0.132 0.000 1.051 71 Q HN 0.618 nan 8.270 nan 0.000 0.538 72 V N 1.005 120.808 119.914 -0.187 0.000 2.686 72 V HA 0.329 4.448 4.120 -0.002 0.000 0.306 72 V C -0.825 175.146 176.094 -0.205 0.000 1.065 72 V CA -0.827 61.343 62.300 -0.218 0.000 0.894 72 V CB 2.264 33.943 31.823 -0.239 0.000 1.004 72 V HN -0.181 nan 8.190 nan 0.000 0.424 73 V N 5.839 125.659 119.914 -0.157 0.000 2.384 73 V HA 0.514 4.632 4.120 -0.002 0.000 0.287 73 V C -0.285 175.761 176.094 -0.080 0.000 1.020 73 V CA -0.480 61.760 62.300 -0.100 0.000 0.850 73 V CB 1.611 33.487 31.823 0.088 0.000 0.987 73 V HN 0.641 nan 8.190 nan 0.000 0.436 74 L N 6.321 127.503 121.223 -0.067 0.000 2.296 74 L HA 0.650 4.988 4.340 -0.002 0.000 0.286 74 L C -0.650 176.244 176.870 0.040 0.000 1.023 74 L CA -0.365 54.462 54.840 -0.022 0.000 0.812 74 L CB 1.563 43.617 42.059 -0.008 0.000 1.223 74 L HN 0.480 nan 8.230 nan 0.000 0.421 75 I N 1.847 122.447 120.570 0.050 0.000 2.509 75 I HA 0.432 4.601 4.170 -0.002 0.000 0.293 75 I C -0.015 176.140 176.117 0.064 0.000 1.020 75 I CA -0.354 60.992 61.300 0.076 0.000 1.088 75 I CB 2.314 40.362 38.000 0.081 0.000 1.267 75 I HN 0.474 nan 8.210 nan 0.000 0.430 76 T N 3.919 118.512 114.554 0.064 0.000 2.841 76 T HA 0.781 5.130 4.350 -0.002 0.000 0.285 76 T C -0.439 174.287 174.700 0.043 0.000 0.991 76 T CA -0.005 62.129 62.100 0.057 0.000 0.966 76 T CB 0.990 69.900 68.868 0.069 0.000 0.962 76 T HN 1.222 nan 8.240 nan 0.000 0.438 77 G N 1.969 110.790 108.800 0.035 0.000 2.576 77 G HA2 0.424 4.383 3.960 -0.002 0.000 0.686 77 G HA3 0.424 4.383 3.960 -0.002 0.000 0.686 77 G C 0.557 175.469 174.900 0.020 0.000 1.242 77 G CA 0.323 45.439 45.100 0.026 0.000 0.819 77 G HN 2.087 nan 8.290 nan 0.000 0.655 78 G N -0.773 108.036 108.800 0.015 0.000 2.136 78 G HA2 0.067 4.026 3.960 -0.002 0.000 0.242 78 G HA3 0.067 4.026 3.960 -0.002 0.000 0.242 78 G C 1.218 176.123 174.900 0.009 0.000 0.989 78 G CA 1.690 46.794 45.100 0.006 0.000 0.682 78 G HN 2.578 nan 8.290 nan 0.000 0.522 79 T N -1.870 112.697 114.554 0.021 0.000 3.105 79 T HA 0.549 4.897 4.350 -0.002 0.000 0.253 79 T C 1.558 176.278 174.700 0.034 0.000 1.047 79 T CA 1.049 63.166 62.100 0.028 0.000 0.944 79 T CB 0.764 69.653 68.868 0.035 0.000 1.016 79 T HN 1.253 nan 8.240 nan 0.000 0.544 80 G N 0.985 109.802 108.800 0.029 0.000 2.525 80 G HA2 0.490 4.449 3.960 -0.002 0.000 0.276 80 G HA3 0.490 4.449 3.960 -0.002 0.000 0.276 80 G C 0.393 175.307 174.900 0.023 0.000 1.388 80 G CA -0.691 44.428 45.100 0.031 0.000 1.050 80 G HN 0.415 nan 8.290 nan 0.000 0.520 81 L N 0.167 121.403 121.223 0.022 0.000 2.808 81 L HA 0.207 4.545 4.340 -0.002 0.000 0.246 81 L C 1.320 178.198 176.870 0.012 0.000 1.153 81 L CA 0.037 54.888 54.840 0.019 0.000 0.956 81 L CB -0.049 42.023 42.059 0.022 0.000 1.270 81 L HN 0.651 nan 8.230 nan 0.000 0.528 82 T N -4.949 109.611 114.554 0.010 0.000 2.923 82 T HA 0.184 4.533 4.350 -0.002 0.000 0.281 82 T C 0.945 175.646 174.700 0.002 0.000 0.995 82 T CA -0.500 61.604 62.100 0.007 0.000 0.985 82 T CB 2.151 71.023 68.868 0.007 0.000 1.114 82 T HN -0.060 nan 8.240 nan 0.000 0.548 83 E N 0.905 121.105 120.200 0.001 0.000 2.114 83 E HA -0.074 4.275 4.350 -0.002 0.000 0.199 83 E C 2.125 178.721 176.600 -0.007 0.000 1.008 83 E CA 2.215 58.614 56.400 -0.002 0.000 0.810 83 E CB -1.060 28.641 29.700 0.001 0.000 0.739 83 E HN 0.879 nan 8.360 nan 0.000 0.456 84 G N -0.462 108.335 108.800 -0.005 0.000 2.712 84 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.212 84 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.212 84 G C -0.022 174.869 174.900 -0.015 0.000 1.142 84 G CA 0.074 45.168 45.100 -0.009 0.000 0.789 84 G HN 0.122 nan 8.290 nan 0.000 0.535 85 D N 0.987 121.380 120.400 -0.012 0.000 2.352 85 D HA 0.197 4.836 4.640 -0.002 0.000 0.245 85 D C 0.429 176.713 176.300 -0.026 0.000 1.224 85 D CA 0.183 54.176 54.000 -0.012 0.000 0.879 85 D CB 1.299 42.099 40.800 -0.001 0.000 1.057 85 D HN 0.118 nan 8.370 nan 0.000 0.491 86 Q N 0.849 120.624 119.800 -0.041 0.000 2.149 86 Q HA 0.172 4.511 4.340 -0.002 0.000 0.221 86 Q C 1.344 177.298 176.000 -0.076 0.000 0.807 86 Q CA -0.166 55.595 55.803 -0.070 0.000 1.000 86 Q CB 1.199 29.874 28.738 -0.105 0.000 1.157 86 Q HN 0.470 nan 8.270 nan 0.000 0.487 87 A N 2.058 124.850 122.820 -0.046 0.000 1.873 87 A HA -0.064 4.255 4.320 -0.002 0.000 0.215 87 A C -0.575 176.979 177.584 -0.050 0.000 1.186 87 A CA 1.227 53.240 52.037 -0.040 0.000 0.616 87 A CB -1.191 17.806 19.000 -0.005 0.000 0.823 87 A HN 0.190 nan 8.150 nan 0.000 0.442 88 P HA -0.108 nan 4.420 nan 0.000 0.216 88 P C 0.948 178.186 177.300 -0.104 0.000 1.153 88 P CA 1.432 64.504 63.100 -0.047 0.000 0.848 88 P CB -0.050 31.646 31.700 -0.006 0.000 0.787 89 E N -0.256 119.889 120.200 -0.093 0.000 2.118 89 E HA -0.157 4.192 4.350 -0.002 0.000 0.195 89 E C 2.116 178.624 176.600 -0.154 0.000 0.992 89 E CA 1.627 57.961 56.400 -0.111 0.000 0.804 89 E CB -1.110 28.530 29.700 -0.100 0.000 0.741 89 E HN 0.159 nan 8.360 nan 0.000 0.458 90 A N 0.003 122.725 122.820 -0.163 0.000 1.898 90 A HA -0.080 4.238 4.320 -0.002 0.000 0.216 90 A C 2.094 179.555 177.584 -0.204 0.000 1.181 90 A CA 1.107 53.034 52.037 -0.183 0.000 0.620 90 A CB -0.352 18.549 19.000 -0.165 0.000 0.819 90 A HN 0.197 nan 8.150 nan 0.000 0.442 91 L N -1.241 119.832 121.223 -0.250 0.000 2.253 91 L HA 0.099 4.437 4.340 -0.002 0.000 0.205 91 L C 2.382 178.742 176.870 -0.849 0.000 1.078 91 L CA 0.188 54.794 54.840 -0.390 0.000 0.805 91 L CB -0.434 41.478 42.059 -0.245 0.000 0.963 91 L HN 0.279 nan 8.230 nan 0.000 0.459 92 L N 0.519 121.295 121.223 -0.744 0.000 2.021 92 L HA -0.205 4.134 4.340 -0.002 0.000 0.215 92 L C -0.284 176.273 176.870 -0.522 0.000 1.074 92 L CA 1.771 56.135 54.840 -0.793 0.000 0.760 92 L CB -1.503 40.374 42.059 -0.304 0.000 0.889 92 L HN 0.228 nan 8.230 nan 0.000 0.433 93 P HA -0.136 nan 4.420 nan 0.000 0.225 93 P C 1.448 178.672 177.300 -0.127 0.000 1.148 93 P CA 1.163 64.167 63.100 -0.160 0.000 0.779 93 P CB 0.072 31.703 31.700 -0.115 0.000 0.780 94 L N -3.296 117.808 121.223 -0.199 0.000 2.567 94 L HA 0.116 4.455 4.340 -0.002 0.000 0.225 94 L C 0.504 177.451 176.870 0.127 0.000 1.119 94 L CA -0.169 54.642 54.840 -0.048 0.000 0.871 94 L CB -0.422 41.616 42.059 -0.036 0.000 1.036 94 L HN -0.114 nan 8.230 nan 0.000 0.459 95 F N 0.989 120.939 119.950 0.000 0.000 2.412 95 F HA 0.101 4.627 4.527 -0.002 0.000 0.348 95 F C 1.462 177.264 175.800 0.005 0.000 1.102 95 F CA -1.068 56.933 58.000 0.002 0.000 1.196 95 F CB 0.322 39.325 39.000 0.006 0.000 1.144 95 F HN -0.072 nan 8.300 nan 0.000 0.541 96 D N 1.787 122.295 120.400 0.180 0.000 2.123 96 D HA -0.068 4.571 4.640 -0.002 0.000 0.200 96 D C 0.510 176.861 176.300 0.084 0.000 0.976 96 D CA 1.414 55.471 54.000 0.095 0.000 0.831 96 D CB 0.245 41.073 40.800 0.047 0.000 0.974 96 D HN 0.469 nan 8.370 nan 0.000 0.469 97 R N 0.007 120.542 120.500 0.059 0.000 2.698 97 R HA 0.414 4.753 4.340 -0.002 0.000 0.275 97 R C -0.645 175.638 176.300 -0.028 0.000 1.001 97 R CA -0.685 55.435 56.100 0.034 0.000 0.896 97 R CB 2.208 32.510 30.300 0.003 0.000 1.218 97 R HN -0.116 nan 8.270 nan 0.000 0.462 98 E N 1.279 121.503 120.200 0.040 0.000 2.301 98 E HA 0.219 4.568 4.350 -0.002 0.000 0.275 98 E C -0.810 175.780 176.600 -0.016 0.000 1.030 98 E CA -0.539 55.865 56.400 0.006 0.000 0.852 98 E CB 1.333 31.117 29.700 0.140 0.000 1.060 98 E HN 0.261 nan 8.360 nan 0.000 0.401 99 V N 5.368 125.260 119.914 -0.037 0.000 2.218 99 V HA 0.064 4.182 4.120 -0.002 0.000 0.261 99 V C 0.781 176.946 176.094 0.118 0.000 1.142 99 V CA -0.118 62.214 62.300 0.053 0.000 0.965 99 V CB 0.433 32.300 31.823 0.074 0.000 1.190 99 V HN 0.820 nan 8.190 nan 0.000 0.478 100 E N 3.060 123.321 120.200 0.102 0.000 2.209 100 E HA -0.156 4.193 4.350 -0.002 0.000 0.196 100 E C 2.206 178.881 176.600 0.125 0.000 0.993 100 E CA 1.190 57.657 56.400 0.112 0.000 0.819 100 E CB 0.117 29.864 29.700 0.079 0.000 0.745 100 E HN 0.845 nan 8.360 nan 0.000 0.477 101 G N 0.645 109.521 108.800 0.127 0.000 2.448 101 G HA2 -0.260 3.698 3.960 -0.002 0.000 0.219 101 G HA3 -0.260 3.698 3.960 -0.002 0.000 0.219 101 G C 1.267 176.269 174.900 0.170 0.000 1.127 101 G CA 0.251 45.423 45.100 0.120 0.000 0.766 101 G HN 0.246 nan 8.290 nan 0.000 0.552 102 F N 2.195 122.199 119.950 0.090 0.000 2.098 102 F HA 0.110 4.636 4.527 -0.002 0.000 0.294 102 F C 2.547 178.434 175.800 0.146 0.000 1.107 102 F CA 1.671 59.738 58.000 0.111 0.000 1.234 102 F CB -0.570 38.479 39.000 0.083 0.000 1.002 102 F HN 0.083 nan 8.300 nan 0.000 0.472 103 G N -0.204 108.639 108.800 0.072 0.000 2.440 103 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.218 103 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.218 103 G C 1.529 176.447 174.900 0.030 0.000 1.154 103 G CA 1.010 46.117 45.100 0.011 0.000 0.767 103 G HN 0.484 nan 8.290 nan 0.000 0.552 104 E N -0.265 119.958 120.200 0.039 0.000 2.051 104 E HA -0.074 4.274 4.350 -0.002 0.000 0.192 104 E C 2.759 179.357 176.600 -0.003 0.000 0.991 104 E CA 1.024 57.437 56.400 0.021 0.000 0.799 104 E CB -0.133 29.583 29.700 0.027 0.000 0.748 104 E HN 0.300 nan 8.360 nan 0.000 0.449 105 V N 0.975 120.887 119.914 -0.004 0.000 2.358 105 V HA -0.216 3.903 4.120 -0.002 0.000 0.246 105 V C 1.988 178.050 176.094 -0.053 0.000 1.047 105 V CA 1.544 63.834 62.300 -0.017 0.000 1.035 105 V CB -0.459 31.372 31.823 0.013 0.000 0.658 105 V HN 0.242 nan 8.190 nan 0.000 0.452 106 F N 1.240 121.046 119.950 -0.241 0.000 2.126 106 F HA -0.093 4.433 4.527 -0.002 0.000 0.299 106 F C 1.719 177.445 175.800 -0.123 0.000 1.096 106 F CA 1.261 59.104 58.000 -0.262 0.000 1.255 106 F CB -0.131 38.555 39.000 -0.523 0.000 0.997 106 F HN -0.012 nan 8.300 nan 0.000 0.479 110 S N 0.122 115.609 115.700 -0.355 0.000 2.383 110 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 110 S C 1.700 176.224 174.600 -0.126 0.000 1.026 110 S CA 1.459 59.451 58.200 -0.347 0.000 0.981 110 S CB -0.134 62.700 63.200 -0.610 0.000 0.818 110 S HN 0.362 nan 8.310 nan 0.000 0.472 111 F N 2.664 122.505 119.950 -0.183 0.000 2.161 111 F HA -0.071 4.454 4.527 -0.002 0.000 0.300 111 F C 2.209 177.956 175.800 -0.089 0.000 1.089 111 F CA 1.543 59.477 58.000 -0.110 0.000 1.282 111 F CB -0.228 38.721 39.000 -0.085 0.000 1.010 111 F HN 0.183 nan 8.300 nan 0.000 0.485 112 E N -0.023 120.118 120.200 -0.099 0.000 2.152 112 E HA -0.201 4.147 4.350 -0.002 0.000 0.192 112 E C 2.011 178.505 176.600 -0.177 0.000 0.983 112 E CA 1.284 57.593 56.400 -0.153 0.000 0.818 112 E CB -0.257 29.408 29.700 -0.058 0.000 0.758 112 E HN 0.506 nan 8.360 nan 0.000 0.467 113 E N 0.452 120.561 120.200 -0.152 0.000 2.140 113 E HA 0.014 4.362 4.350 -0.002 0.000 0.191 113 E C 1.811 178.332 176.600 -0.132 0.000 0.973 113 E CA 0.541 56.866 56.400 -0.125 0.000 0.829 113 E CB 0.294 29.934 29.700 -0.101 0.000 0.781 113 E HN 0.351 nan 8.360 nan 0.000 0.466 114 I N -4.623 115.856 120.570 -0.151 0.000 4.225 114 I HA 0.525 4.693 4.170 -0.002 0.000 0.327 114 I C 0.994 177.012 176.117 -0.165 0.000 1.422 114 I CA 0.013 61.239 61.300 -0.123 0.000 1.150 114 I CB 0.580 38.540 38.000 -0.068 0.000 1.192 114 I HN 0.130 nan 8.210 nan 0.000 0.440 115 G N 2.812 111.415 108.800 -0.328 0.000 2.566 115 G HA2 -0.426 3.533 3.960 -0.002 0.000 0.280 115 G HA3 -0.426 3.533 3.960 -0.002 0.000 0.280 115 G C 0.818 175.675 174.900 -0.072 0.000 1.225 115 G CA 1.170 45.978 45.100 -0.487 0.000 0.966 115 G HN 0.649 nan 8.290 nan 0.000 0.560 116 T N -2.002 112.588 114.554 0.060 0.000 3.072 116 T HA 0.134 4.483 4.350 -0.002 0.000 0.266 116 T C 2.286 177.052 174.700 0.110 0.000 1.127 116 T CA 1.990 64.204 62.100 0.191 0.000 1.107 116 T CB -0.229 68.726 68.868 0.146 0.000 0.910 116 T HN 0.836 nan 8.240 nan 0.000 0.513 117 S N 1.362 117.095 115.700 0.055 0.000 2.493 117 S HA -0.084 4.384 4.470 -0.002 0.000 0.243 117 S C 2.043 176.681 174.600 0.065 0.000 0.991 117 S CA 1.171 59.398 58.200 0.046 0.000 0.957 117 S CB -0.847 62.365 63.200 0.019 0.000 0.756 117 S HN 0.651 nan 8.310 nan 0.000 0.521 118 T N 2.386 116.991 114.554 0.085 0.000 2.897 118 T HA -0.029 4.320 4.350 -0.002 0.000 0.271 118 T C 1.438 176.195 174.700 0.094 0.000 1.084 118 T CA 0.748 62.902 62.100 0.090 0.000 1.123 118 T CB -0.318 68.618 68.868 0.113 0.000 0.865 118 T HN 0.204 nan 8.240 nan 0.000 0.496 119 L N 1.021 122.294 121.223 0.084 0.000 2.265 119 L HA -0.009 4.330 4.340 -0.002 0.000 0.215 119 L C 2.376 179.283 176.870 0.063 0.000 1.117 119 L CA 1.332 56.210 54.840 0.064 0.000 0.782 119 L CB -0.444 41.647 42.059 0.052 0.000 0.914 119 L HN 0.160 nan 8.230 nan 0.000 0.441 120 Q N -1.373 118.468 119.800 0.067 0.000 2.403 120 Q HA 0.203 4.542 4.340 -0.002 0.000 0.203 120 Q C 0.294 176.336 176.000 0.071 0.000 0.932 120 Q CA 0.163 56.002 55.803 0.059 0.000 0.945 120 Q CB 0.356 29.125 28.738 0.052 0.000 1.045 120 Q HN 0.345 nan 8.270 nan 0.000 0.511 121 S N -0.055 115.703 115.700 0.096 0.000 2.566 121 S HA 0.544 5.013 4.470 -0.002 0.000 0.298 121 S C 0.037 174.701 174.600 0.107 0.000 1.083 121 S CA -0.718 57.547 58.200 0.108 0.000 0.978 121 S CB 1.654 64.952 63.200 0.162 0.000 1.073 121 S HN 0.085 nan 8.310 nan 0.000 0.491 122 R N 1.024 121.575 120.500 0.084 0.000 2.881 122 R HA 0.380 4.719 4.340 -0.002 0.000 0.331 122 R C -0.094 176.256 176.300 0.082 0.000 1.207 122 R CA -0.337 55.811 56.100 0.080 0.000 1.265 122 R CB 0.731 31.066 30.300 0.059 0.000 1.351 122 R HN 0.687 nan 8.270 nan 0.000 0.613 123 A N 0.762 123.623 122.820 0.068 0.000 2.587 123 A HA 0.231 4.550 4.320 -0.002 0.000 0.233 123 A C 0.132 177.817 177.584 0.168 0.000 1.049 123 A CA 0.367 52.428 52.037 0.041 0.000 0.754 123 A CB 0.592 19.451 19.000 -0.236 0.000 0.977 123 A HN 0.265 nan 8.150 nan 0.000 0.509 124 V N 0.841 120.932 119.914 0.295 0.000 3.077 124 V HA 0.735 4.854 4.120 -0.002 0.000 0.299 124 V C -0.434 175.847 176.094 0.313 0.000 1.276 124 V CA 0.223 62.719 62.300 0.326 0.000 0.993 124 V CB 2.052 34.032 31.823 0.262 0.000 1.076 124 V HN 2.048 nan 8.190 nan 0.000 0.434 125 A N 3.057 126.001 122.820 0.207 0.000 2.515 125 A HA 1.081 5.399 4.320 -0.002 0.000 0.296 125 A C -0.195 177.133 177.584 -0.427 0.000 1.094 125 A CA -0.021 51.932 52.037 -0.140 0.000 0.718 125 A CB 2.024 20.846 19.000 -0.297 0.000 1.307 125 A HN 2.130 nan 8.150 nan 0.000 0.408 126 G N -1.208 107.017 108.800 -0.958 0.000 2.600 126 G HA2 0.615 4.574 3.960 -0.002 0.000 0.293 126 G HA3 0.615 4.574 3.960 -0.002 0.000 0.293 126 G C -1.866 172.544 174.900 -0.817 0.000 1.408 126 G CA -0.311 43.977 45.100 -1.352 0.000 0.782 126 G HN 1.247 nan 8.290 nan 0.000 0.482 127 V N -0.224 119.376 119.914 -0.523 0.000 2.656 127 V HA 0.853 4.972 4.120 -0.002 0.000 0.307 127 V C -0.032 176.004 176.094 -0.097 0.000 1.051 127 V CA -0.374 61.782 62.300 -0.240 0.000 0.893 127 V CB 1.491 33.242 31.823 -0.120 0.000 0.999 127 V HN 1.596 nan 8.190 nan 0.000 0.426 128 A N 3.131 125.937 122.820 -0.023 0.000 2.402 128 A HA 0.710 5.028 4.320 -0.002 0.000 0.291 128 A C 0.140 177.741 177.584 0.027 0.000 1.051 128 A CA -0.458 51.609 52.037 0.050 0.000 0.716 128 A CB 0.753 19.831 19.000 0.130 0.000 1.223 128 A HN 1.268 nan 8.150 nan 0.000 0.425 129 N N 1.627 120.341 118.700 0.022 0.000 2.727 129 N HA -0.196 4.542 4.740 -0.002 0.000 0.249 129 N C 0.170 175.680 175.510 0.001 0.000 1.048 129 N CA 1.566 54.625 53.050 0.015 0.000 0.714 129 N CB -1.396 37.106 38.487 0.025 0.000 0.959 129 N HN 0.889 nan 8.380 nan 0.000 0.544 130 K N -2.883 117.511 120.400 -0.010 0.000 3.130 130 K HA -0.213 4.105 4.320 -0.002 0.000 0.282 130 K C -0.758 175.815 176.600 -0.046 0.000 1.145 130 K CA 1.478 57.753 56.287 -0.020 0.000 0.831 130 K CB -2.301 30.193 32.500 -0.010 0.000 1.226 130 K HN 0.522 nan 8.250 nan 0.000 0.478 131 T N 1.458 115.981 114.554 -0.051 0.000 2.758 131 T HA 0.400 4.749 4.350 -0.002 0.000 0.285 131 T C -0.284 174.334 174.700 -0.136 0.000 0.981 131 T CA -0.789 61.266 62.100 -0.075 0.000 0.965 131 T CB 1.362 70.221 68.868 -0.016 0.000 0.927 131 T HN 0.165 nan 8.240 nan 0.000 0.448 132 L N 5.539 126.624 121.223 -0.229 0.000 2.319 132 L HA 0.464 4.802 4.340 -0.002 0.000 0.280 132 L C -0.881 175.809 176.870 -0.299 0.000 1.099 132 L CA -0.207 54.418 54.840 -0.359 0.000 0.828 132 L CB 0.057 41.740 42.059 -0.626 0.000 1.150 132 L HN 0.484 nan 8.230 nan 0.000 0.442 133 I N 7.172 127.563 120.570 -0.298 0.000 2.389 133 I HA 0.341 4.510 4.170 -0.002 0.000 0.288 133 I C -0.657 175.296 176.117 -0.275 0.000 0.999 133 I CA -0.465 60.729 61.300 -0.177 0.000 1.129 133 I CB 1.286 39.298 38.000 0.020 0.000 1.288 133 I HN 0.537 nan 8.210 nan 0.000 0.444 134 L N 5.792 126.853 121.223 -0.270 0.000 2.343 134 L HA 0.773 5.111 4.340 -0.002 0.000 0.278 134 L C 0.189 176.945 176.870 -0.189 0.000 0.996 134 L CA -0.276 54.291 54.840 -0.455 0.000 0.831 134 L CB 1.795 43.473 42.059 -0.636 0.000 1.232 134 L HN 0.726 nan 8.230 nan 0.000 0.413 138 G N -0.118 108.709 108.800 0.044 0.000 2.484 138 G HA2 0.115 4.074 3.960 -0.002 0.000 0.218 138 G HA3 0.115 4.074 3.960 -0.002 0.000 0.218 138 G C 0.553 175.476 174.900 0.038 0.000 1.130 138 G CA 0.831 45.953 45.100 0.037 0.000 0.784 138 G HN 0.743 nan 8.290 nan 0.000 0.543 139 S N 0.013 115.741 115.700 0.047 0.000 2.549 139 S HA 0.221 4.690 4.470 -0.002 0.000 0.283 139 S C 1.475 176.090 174.600 0.026 0.000 1.320 139 S CA 0.531 58.752 58.200 0.035 0.000 1.058 139 S CB 1.321 64.548 63.200 0.044 0.000 0.882 139 S HN 0.073 nan 8.310 nan 0.000 0.498 140 T N 3.771 118.319 114.554 -0.010 0.000 2.821 140 T HA -0.096 4.253 4.350 -0.002 0.000 0.267 140 T C 1.710 176.335 174.700 -0.124 0.000 1.046 140 T CA 1.530 63.590 62.100 -0.067 0.000 1.139 140 T CB -0.319 68.498 68.868 -0.086 0.000 0.871 140 T HN 0.803 nan 8.240 nan 0.000 0.454 141 K N 1.277 121.638 120.400 -0.065 0.000 2.063 141 K HA -0.108 4.210 4.320 -0.002 0.000 0.208 141 K C 2.495 179.109 176.600 0.022 0.000 1.048 141 K CA 1.392 57.650 56.287 -0.049 0.000 0.928 141 K CB -0.347 32.141 32.500 -0.019 0.000 0.713 141 K HN 0.294 nan 8.250 nan 0.000 0.442 142 A N 0.786 123.664 122.820 0.096 0.000 1.902 142 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 142 A C 2.431 180.176 177.584 0.269 0.000 1.181 142 A CA 1.660 53.850 52.037 0.256 0.000 0.623 142 A CB -0.980 18.205 19.000 0.308 0.000 0.818 142 A HN 0.591 nan 8.150 nan 0.000 0.443 143 C N -1.199 118.195 119.300 0.157 0.000 2.425 143 C HA -0.056 4.402 4.460 -0.002 0.000 0.277 143 C C 2.776 177.952 174.990 0.309 0.000 1.280 143 C CA 1.171 60.329 59.018 0.233 0.000 1.744 143 C CB -1.350 26.534 27.740 0.239 0.000 1.989 143 C HN 0.718 nan 8.230 nan 0.000 0.491 144 R N 0.695 121.201 120.500 0.010 0.000 2.075 144 R HA -0.130 4.209 4.340 -0.002 0.000 0.232 144 R C 2.095 178.542 176.300 0.246 0.000 1.126 144 R CA 1.966 58.082 56.100 0.027 0.000 0.963 144 R CB -0.520 29.623 30.300 -0.262 0.000 0.858 144 R HN 0.458 nan 8.270 nan 0.000 0.435 145 T N 0.628 115.299 114.554 0.196 0.000 2.708 145 T HA -0.130 4.218 4.350 -0.002 0.000 0.266 145 T C 1.781 176.655 174.700 0.290 0.000 1.037 145 T CA 1.480 63.695 62.100 0.193 0.000 1.146 145 T CB -0.310 68.631 68.868 0.122 0.000 0.865 145 T HN 0.478 nan 8.240 nan 0.000 0.435 146 A N 1.156 124.235 122.820 0.432 0.000 1.877 146 A HA -0.094 4.225 4.320 -0.002 0.000 0.216 146 A C 2.182 180.001 177.584 0.393 0.000 1.186 146 A CA 1.288 53.594 52.037 0.448 0.000 0.620 146 A CB -1.035 18.215 19.000 0.418 0.000 0.822 146 A HN 0.744 nan 8.150 nan 0.000 0.443 147 W N 0.914 122.388 121.300 0.290 0.000 2.354 147 W HA -0.156 4.502 4.660 -0.002 0.000 0.315 147 W C 1.843 178.490 176.519 0.214 0.000 1.206 147 W CA 2.006 59.502 57.345 0.252 0.000 1.290 147 W CB -0.296 29.346 29.460 0.304 0.000 1.152 147 W HN 0.535 nan 8.180 nan 0.000 0.489 148 E N -0.005 120.346 120.200 0.252 0.000 2.072 148 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 148 E C 1.565 178.171 176.600 0.010 0.000 0.985 148 E CA 1.535 58.005 56.400 0.117 0.000 0.801 148 E CB -0.370 29.462 29.700 0.220 0.000 0.750 148 E HN 0.447 nan 8.360 nan 0.000 0.452 149 N N -0.736 118.001 118.700 0.061 0.000 2.325 149 N HA 0.151 4.890 4.740 -0.002 0.000 0.182 149 N C 1.275 176.810 175.510 0.042 0.000 1.088 149 N CA 0.297 53.373 53.050 0.043 0.000 0.879 149 N CB 0.710 39.230 38.487 0.055 0.000 0.983 149 N HN 0.077 nan 8.380 nan 0.000 0.471 150 I N -1.112 119.495 120.570 0.062 0.000 3.990 150 I HA 0.139 4.308 4.170 -0.002 0.000 0.275 150 I C 1.223 177.379 176.117 0.066 0.000 1.157 150 I CA 0.082 61.450 61.300 0.113 0.000 1.338 150 I CB 0.211 38.357 38.000 0.243 0.000 1.588 150 I HN -0.068 nan 8.210 nan 0.000 0.441 151 I N 1.698 122.263 120.570 -0.008 0.000 2.235 151 I HA -0.116 4.053 4.170 -0.002 0.000 0.241 151 I C 2.858 178.718 176.117 -0.429 0.000 1.085 151 I CA 1.406 62.619 61.300 -0.145 0.000 1.378 151 I CB -0.384 37.564 38.000 -0.087 0.000 1.076 151 I HN 0.162 nan 8.210 nan 0.000 0.415 152 A N 1.426 123.711 122.820 -0.892 0.000 1.908 152 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 152 A C 0.053 177.489 177.584 -0.246 0.000 1.181 152 A CA 1.906 53.451 52.037 -0.819 0.000 0.627 152 A CB -1.996 16.426 19.000 -0.964 0.000 0.818 152 A HN 0.277 nan 8.150 nan 0.000 0.445 153 P HA -0.151 nan 4.420 nan 0.000 0.215 153 P C 1.401 178.706 177.300 0.008 0.000 1.153 153 P CA 1.128 64.203 63.100 -0.041 0.000 0.853 153 P CB -0.060 31.620 31.700 -0.033 0.000 0.788 154 Q N -1.096 118.719 119.800 0.026 0.000 2.378 154 Q HA 0.072 4.411 4.340 -0.002 0.000 0.205 154 Q C 1.810 177.929 176.000 0.198 0.000 0.954 154 Q CA 0.786 56.657 55.803 0.114 0.000 0.901 154 Q CB -0.319 28.557 28.738 0.229 0.000 0.981 154 Q HN 0.384 nan 8.270 nan 0.000 0.483 155 L N 0.192 121.474 121.223 0.098 0.000 2.592 155 L HA 0.122 4.461 4.340 -0.002 0.000 0.227 155 L C 0.588 177.587 176.870 0.214 0.000 1.127 155 L CA -0.080 54.819 54.840 0.098 0.000 0.884 155 L CB 0.252 42.243 42.059 -0.113 0.000 1.065 155 L HN -0.057 nan 8.230 nan 0.000 0.457 156 D N 0.869 121.391 120.400 0.204 0.000 2.339 156 D HA 0.194 4.833 4.640 -0.002 0.000 0.241 156 D C 0.984 177.349 176.300 0.108 0.000 1.183 156 D CA 0.033 54.173 54.000 0.233 0.000 0.859 156 D CB 2.055 43.001 40.800 0.243 0.000 1.067 156 D HN 0.080 nan 8.370 nan 0.000 0.484 157 A N 4.775 127.604 122.820 0.014 0.000 2.131 157 A HA -0.177 4.141 4.320 -0.002 0.000 0.220 157 A C 1.868 179.439 177.584 -0.022 0.000 1.158 157 A CA 1.063 53.075 52.037 -0.042 0.000 0.665 157 A CB -0.114 18.720 19.000 -0.277 0.000 0.795 157 A HN 0.630 nan 8.150 nan 0.000 0.460 158 R N -0.702 119.811 120.500 0.022 0.000 2.297 158 R HA 0.060 4.399 4.340 -0.002 0.000 0.197 158 R C -0.068 176.240 176.300 0.013 0.000 0.943 158 R CA 0.315 56.426 56.100 0.018 0.000 1.038 158 R CB -0.177 30.149 30.300 0.043 0.000 0.957 158 R HN 0.276 nan 8.270 nan 0.000 0.484 159 T N 1.800 116.365 114.554 0.018 0.000 2.870 159 T HA 0.155 4.504 4.350 -0.002 0.000 0.300 159 T C 0.256 174.946 174.700 -0.016 0.000 0.989 159 T CA 0.234 62.337 62.100 0.005 0.000 1.139 159 T CB 0.771 69.644 68.868 0.007 0.000 0.920 159 T HN 0.121 nan 8.240 nan 0.000 0.537 160 R N 3.098 123.588 120.500 -0.016 0.000 2.668 160 R HA 0.360 4.699 4.340 -0.002 0.000 0.279 160 R C -0.991 175.293 176.300 -0.027 0.000 0.976 160 R CA -1.815 54.271 56.100 -0.023 0.000 0.978 160 R CB 0.798 31.088 30.300 -0.017 0.000 1.133 160 R HN 0.464 nan 8.270 nan 0.000 0.484 161 P HA 0.018 nan 4.420 nan 0.000 0.231 161 P C -0.089 177.182 177.300 -0.048 0.000 1.168 161 P CA 0.429 63.508 63.100 -0.034 0.000 0.779 161 P CB 0.227 31.909 31.700 -0.030 0.000 0.844 162 C N -1.110 118.150 119.300 -0.066 0.000 3.306 162 C HA 0.758 5.216 4.460 -0.002 0.000 0.335 162 C C -1.181 173.730 174.990 -0.131 0.000 1.382 162 C CA -0.975 57.986 59.018 -0.096 0.000 1.254 162 C CB 1.174 28.851 27.740 -0.106 0.000 1.555 162 C HN 0.421 nan 8.230 nan 0.000 0.463 163 N N -1.801 116.798 118.700 -0.168 0.000 3.243 163 N HA 0.594 5.333 4.740 -0.002 0.000 0.280 163 N C -0.352 174.998 175.510 -0.267 0.000 1.545 163 N CA -0.871 52.059 53.050 -0.199 0.000 0.854 163 N CB 0.228 38.681 38.487 -0.057 0.000 1.612 163 N HN 0.350 nan 8.380 nan 0.000 0.577 164 F N -0.746 119.166 119.950 -0.063 0.000 2.325 164 F HA 0.029 4.555 4.527 -0.002 0.000 0.299 164 F C 2.412 178.130 175.800 -0.136 0.000 1.090 164 F CA 0.892 58.837 58.000 -0.093 0.000 1.392 164 F CB -0.427 38.517 39.000 -0.093 0.000 1.053 164 F HN 0.626 nan 8.300 nan 0.000 0.521 165 H N 1.269 120.353 119.070 0.023 0.000 2.289 165 H HA -0.136 4.418 4.556 -0.002 0.000 0.296 165 H C -0.695 174.601 175.328 -0.053 0.000 1.091 165 H CA 2.164 58.205 56.048 -0.012 0.000 1.274 165 H CB -1.399 28.332 29.762 -0.052 0.000 1.364 165 H HN 0.061 nan 8.280 nan 0.000 0.490 166 P HA -0.128 nan 4.420 nan 0.000 0.218 166 P C 0.485 177.809 177.300 0.039 0.000 1.146 166 P CA 1.721 64.790 63.100 -0.050 0.000 0.820 166 P CB -0.380 31.145 31.700 -0.293 0.000 0.778 167 H N -2.875 116.197 119.070 0.003 0.000 2.755 167 H HA 0.240 4.795 4.556 -0.002 0.000 0.273 167 H C 0.639 175.950 175.328 -0.029 0.000 1.055 167 H CA -0.759 55.291 56.048 0.004 0.000 1.191 167 H CB 0.183 29.969 29.762 0.039 0.000 1.536 167 H HN 0.066 nan 8.280 nan 0.000 0.529 168 L N 1.800 123.023 121.223 0.001 0.000 2.436 168 L HA 0.079 4.417 4.340 -0.002 0.000 0.265 168 L C 0.733 177.562 176.870 -0.067 0.000 1.168 168 L CA -0.325 54.462 54.840 -0.088 0.000 0.815 168 L CB 0.693 42.611 42.059 -0.234 0.000 1.109 168 L HN 0.150 nan 8.230 nan 0.000 0.462 169 K N 2.897 123.263 120.400 -0.056 0.000 2.504 169 K HA -0.033 4.285 4.320 -0.002 0.000 0.278 169 K C -0.497 176.085 176.600 -0.029 0.000 1.025 169 K CA 0.290 56.558 56.287 -0.031 0.000 1.093 169 K CB 0.346 32.828 32.500 -0.029 0.000 0.873 169 K HN 0.443 nan 8.250 nan 0.000 0.483 170 K N 2.482 122.879 120.400 -0.006 0.000 2.174 170 K HA 0.175 4.493 4.320 -0.002 0.000 0.275 170 K C 0.475 177.080 176.600 0.008 0.000 1.015 170 K CA -0.544 55.747 56.287 0.006 0.000 0.933 170 K CB 1.267 33.779 32.500 0.020 0.000 1.025 170 K HN 0.756 nan 8.250 nan 0.000 0.463 171 G N 0.722 109.531 108.800 0.014 0.000 2.636 171 G HA2 0.329 4.287 3.960 -0.002 0.000 0.246 171 G HA3 0.329 4.287 3.960 -0.002 0.000 0.246 171 G C -0.424 174.484 174.900 0.014 0.000 1.216 171 G CA -0.108 45.000 45.100 0.014 0.000 0.854 171 G HN 0.648 nan 8.290 nan 0.000 0.572 172 S N 0.000 115.707 115.700 0.012 0.000 2.498 172 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 172 S CA 0.000 58.207 58.200 0.012 0.000 1.107 172 S CB 0.000 63.206 63.200 0.010 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517