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 1jl6_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVV ASTWKDIAGS DNGAGVGKEC FTKFLSAHHD MAAVFGFSGA DATA SEQUENCE SDPGVADLGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYADISGA LISGLQS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.876 174.900 -0.040 0.000 0.946 1 G CA 0.000 45.076 45.100 -0.039 0.000 0.502 2 L N 2.179 123.373 121.223 -0.049 0.000 2.307 2 L HA 0.589 4.926 4.340 -0.006 0.000 0.282 2 L C 1.389 178.232 176.870 -0.045 0.000 1.051 2 L CA -0.651 54.156 54.840 -0.055 0.000 0.804 2 L CB 1.075 43.085 42.059 -0.081 0.000 1.197 2 L HN 0.831 nan 8.230 nan 0.000 0.431 3 S N 1.569 117.246 115.700 -0.039 0.000 2.608 3 S HA 0.337 4.804 4.470 -0.006 0.000 0.261 3 S C 1.313 175.892 174.600 -0.035 0.000 1.314 3 S CA 0.005 58.186 58.200 -0.031 0.000 0.992 3 S CB 0.992 64.178 63.200 -0.023 0.000 0.935 3 S HN 0.688 nan 8.310 nan 0.000 0.564 4 A N 1.346 124.149 122.820 -0.027 0.000 1.940 4 A HA 0.112 4.429 4.320 -0.006 0.000 0.219 4 A C 2.375 179.943 177.584 -0.027 0.000 1.176 4 A CA 1.833 53.854 52.037 -0.026 0.000 0.631 4 A CB -1.674 17.315 19.000 -0.018 0.000 0.814 4 A HN 1.300 nan 8.150 nan 0.000 0.446 5 A N -0.808 121.999 122.820 -0.022 0.000 1.898 5 A HA -0.193 4.123 4.320 -0.006 0.000 0.216 5 A C 2.132 179.698 177.584 -0.031 0.000 1.181 5 A CA 1.632 53.657 52.037 -0.019 0.000 0.620 5 A CB -0.552 18.441 19.000 -0.011 0.000 0.819 5 A HN 0.640 nan 8.150 nan 0.000 0.442 6 Q N -0.757 119.017 119.800 -0.043 0.000 2.084 6 Q HA -0.139 4.198 4.340 -0.006 0.000 0.202 6 Q C 2.366 178.298 176.000 -0.114 0.000 0.978 6 Q CA 1.419 57.180 55.803 -0.070 0.000 0.844 6 Q CB -0.181 28.516 28.738 -0.069 0.000 0.898 6 Q HN 0.585 nan 8.270 nan 0.000 0.426 7 R N 0.251 120.691 120.500 -0.100 0.000 2.105 7 R HA -0.160 4.176 4.340 -0.006 0.000 0.239 7 R C 2.378 178.621 176.300 -0.095 0.000 1.135 7 R CA 1.135 57.166 56.100 -0.115 0.000 0.967 7 R CB -0.130 30.122 30.300 -0.079 0.000 0.861 7 R HN 0.279 nan 8.270 nan 0.000 0.442 8 Q N 0.770 120.536 119.800 -0.057 0.000 2.049 8 Q HA -0.104 4.232 4.340 -0.006 0.000 0.198 8 Q C 2.152 178.140 176.000 -0.019 0.000 0.971 8 Q CA 1.926 57.713 55.803 -0.027 0.000 0.833 8 Q CB 0.078 28.809 28.738 -0.012 0.000 0.896 8 Q HN 0.353 nan 8.270 nan 0.000 0.434 9 V N -1.990 117.906 119.914 -0.030 0.000 2.548 9 V HA -0.090 4.027 4.120 -0.006 0.000 0.249 9 V C 2.372 178.454 176.094 -0.021 0.000 1.055 9 V CA 1.241 63.542 62.300 0.002 0.000 1.065 9 V CB -0.847 30.986 31.823 0.016 0.000 0.681 9 V HN 0.052 nan 8.190 nan 0.000 0.462 10 V N 1.237 121.037 119.914 -0.190 0.000 2.307 10 V HA -0.154 3.963 4.120 -0.006 0.000 0.245 10 V C 3.131 179.175 176.094 -0.083 0.000 1.045 10 V CA 2.310 64.350 62.300 -0.434 0.000 1.024 10 V CB -1.199 30.169 31.823 -0.757 0.000 0.651 10 V HN 0.642 nan 8.190 nan 0.000 0.449 11 A N -0.832 121.966 122.820 -0.038 0.000 1.933 11 A HA -0.229 4.088 4.320 -0.006 0.000 0.218 11 A C 2.554 180.245 177.584 0.179 0.000 1.175 11 A CA 2.262 54.351 52.037 0.087 0.000 0.628 11 A CB -0.689 18.331 19.000 0.033 0.000 0.814 11 A HN 0.497 nan 8.150 nan 0.000 0.444 12 S N -0.385 115.392 115.700 0.128 0.000 2.345 12 S HA -0.150 4.317 4.470 -0.006 0.000 0.219 12 S C 2.210 176.912 174.600 0.171 0.000 1.031 12 S CA 2.345 60.621 58.200 0.126 0.000 0.984 12 S CB -0.736 62.515 63.200 0.084 0.000 0.874 12 S HN 0.791 nan 8.310 nan 0.000 0.451 13 T N -1.582 113.116 114.554 0.240 0.000 2.995 13 T HA -0.073 4.273 4.350 -0.006 0.000 0.269 13 T C 1.747 176.656 174.700 0.348 0.000 1.091 13 T CA 0.794 63.065 62.100 0.284 0.000 1.128 13 T CB -0.753 68.351 68.868 0.392 0.000 0.891 13 T HN 0.687 nan 8.240 nan 0.000 0.492 14 W N 2.644 124.138 121.300 0.323 0.000 2.350 14 W HA -0.159 4.498 4.660 -0.004 0.000 0.289 14 W C 1.644 178.256 176.519 0.155 0.000 1.215 14 W CA 1.130 58.660 57.345 0.308 0.000 1.236 14 W CB -0.113 29.531 29.460 0.306 0.000 1.130 14 W HN 0.302 nan 8.180 nan 0.000 0.541 15 K N 0.056 120.437 120.400 -0.032 0.000 2.063 15 K HA -0.206 4.111 4.320 -0.006 0.000 0.208 15 K C 1.535 178.014 176.600 -0.202 0.000 1.048 15 K CA 2.030 58.232 56.287 -0.141 0.000 0.928 15 K CB -0.388 32.107 32.500 -0.007 0.000 0.713 15 K HN 0.118 nan 8.250 nan 0.000 0.442 16 D N 0.626 120.953 120.400 -0.122 0.000 2.162 16 D HA -0.053 4.583 4.640 -0.006 0.000 0.203 16 D C 2.014 178.199 176.300 -0.192 0.000 0.967 16 D CA 0.921 54.850 54.000 -0.118 0.000 0.840 16 D CB 0.003 40.775 40.800 -0.046 0.000 0.972 16 D HN 0.182 nan 8.370 nan 0.000 0.482 17 I N 1.707 122.130 120.570 -0.245 0.000 2.252 17 I HA -0.216 3.951 4.170 -0.006 0.000 0.245 17 I C 2.623 178.426 176.117 -0.522 0.000 1.102 17 I CA 0.832 61.942 61.300 -0.316 0.000 1.385 17 I CB -0.204 37.658 38.000 -0.230 0.000 1.064 17 I HN -0.102 nan 8.210 nan 0.000 0.414 18 A N 0.589 122.853 122.820 -0.927 0.000 1.972 18 A HA 0.054 4.371 4.320 -0.006 0.000 0.219 18 A C 1.863 179.225 177.584 -0.371 0.000 1.169 18 A CA 1.387 52.926 52.037 -0.831 0.000 0.635 18 A CB -1.155 17.266 19.000 -0.964 0.000 0.810 18 A HN 0.554 nan 8.150 nan 0.000 0.446 19 G N -0.837 107.789 108.800 -0.290 0.000 2.596 19 G HA2 -0.336 3.620 3.960 -0.006 0.000 0.295 19 G HA3 -0.336 3.620 3.960 -0.006 0.000 0.295 19 G C 0.943 175.768 174.900 -0.124 0.000 1.240 19 G CA 1.695 46.696 45.100 -0.165 0.000 0.985 19 G HN 1.681 nan 8.290 nan 0.000 0.555 20 S N 0.151 115.801 115.700 -0.083 0.000 2.568 20 S HA 0.361 4.828 4.470 -0.006 0.000 0.232 20 S C 0.831 175.406 174.600 -0.042 0.000 0.975 20 S CA 1.007 59.174 58.200 -0.055 0.000 0.949 20 S CB 0.525 63.701 63.200 -0.040 0.000 0.829 20 S HN 1.091 nan 8.310 nan 0.000 0.479 21 D N 0.174 120.543 120.400 -0.052 0.000 2.535 21 D HA 0.158 4.795 4.640 -0.006 0.000 0.229 21 D C 0.259 176.551 176.300 -0.014 0.000 1.238 21 D CA -0.550 53.433 54.000 -0.028 0.000 0.824 21 D CB -0.988 39.796 40.800 -0.026 0.000 1.045 21 D HN 0.125 nan 8.370 nan 0.000 0.500 22 N N 1.051 119.734 118.700 -0.029 0.000 2.740 22 N HA -0.186 4.550 4.740 -0.006 0.000 0.248 22 N C 1.106 176.647 175.510 0.052 0.000 1.062 22 N CA 1.570 54.633 53.050 0.023 0.000 0.704 22 N CB -1.515 37.031 38.487 0.098 0.000 0.968 22 N HN 0.695 nan 8.380 nan 0.000 0.547 23 G N -2.091 106.666 108.800 -0.071 0.000 2.155 23 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.257 23 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.257 23 G C 1.281 176.206 174.900 0.042 0.000 0.983 23 G CA 1.288 46.372 45.100 -0.028 0.000 0.676 23 G HN 1.324 nan 8.290 nan 0.000 0.528 24 A N 0.066 122.903 122.820 0.029 0.000 1.917 24 A HA 0.202 4.518 4.320 -0.006 0.000 0.219 24 A C 2.815 180.409 177.584 0.017 0.000 1.182 24 A CA 2.391 54.443 52.037 0.025 0.000 0.633 24 A CB -0.993 18.012 19.000 0.008 0.000 0.819 24 A HN 1.636 nan 8.150 nan 0.000 0.448 25 G N -0.856 107.947 108.800 0.006 0.000 2.422 25 G HA2 -0.073 3.884 3.960 -0.006 0.000 0.218 25 G HA3 -0.073 3.884 3.960 -0.006 0.000 0.218 25 G C 1.468 176.383 174.900 0.025 0.000 1.146 25 G CA 1.149 46.254 45.100 0.009 0.000 0.769 25 G HN 0.337 nan 8.290 nan 0.000 0.547 26 V N 1.399 121.330 119.914 0.028 0.000 2.427 26 V HA -0.039 4.078 4.120 -0.006 0.000 0.248 26 V C 3.062 179.207 176.094 0.085 0.000 1.051 26 V CA 1.889 64.213 62.300 0.039 0.000 1.048 26 V CB -0.761 31.072 31.823 0.016 0.000 0.666 26 V HN 0.432 nan 8.190 nan 0.000 0.456 27 G N -0.555 108.312 108.800 0.112 0.000 2.402 27 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.216 27 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.216 27 G C 1.635 176.658 174.900 0.203 0.000 1.162 27 G CA 0.912 46.125 45.100 0.188 0.000 0.777 27 G HN 0.465 nan 8.290 nan 0.000 0.539 28 K N 0.430 120.878 120.400 0.080 0.000 2.026 28 K HA -0.125 4.192 4.320 -0.006 0.000 0.208 28 K C 2.330 178.972 176.600 0.070 0.000 1.048 28 K CA 1.687 58.000 56.287 0.043 0.000 0.929 28 K CB -0.223 32.274 32.500 -0.005 0.000 0.713 28 K HN 0.431 nan 8.250 nan 0.000 0.439 29 E N 0.147 120.374 120.200 0.045 0.000 2.072 29 E HA -0.210 4.136 4.350 -0.006 0.000 0.191 29 E C 2.168 178.783 176.600 0.025 0.000 0.985 29 E CA 1.201 57.602 56.400 0.002 0.000 0.801 29 E CB -0.141 29.530 29.700 -0.048 0.000 0.750 29 E HN 0.472 nan 8.360 nan 0.000 0.452 30 C N -0.041 119.298 119.300 0.065 0.000 2.413 30 C HA -0.164 4.293 4.460 -0.006 0.000 0.277 30 C C 2.414 177.382 174.990 -0.037 0.000 1.228 30 C CA 0.967 59.985 59.018 -0.001 0.000 1.731 30 C CB -1.382 26.366 27.740 0.014 0.000 2.042 30 C HN 0.538 nan 8.230 nan 0.000 0.468 31 F N 0.997 120.963 119.950 0.027 0.000 2.259 31 F HA -0.034 4.489 4.527 -0.006 0.000 0.298 31 F C 2.668 178.481 175.800 0.022 0.000 1.088 31 F CA 1.843 59.873 58.000 0.050 0.000 1.358 31 F CB -0.669 38.311 39.000 -0.032 0.000 1.040 31 F HN 0.197 nan 8.300 nan 0.000 0.505 32 T N -0.111 114.516 114.554 0.122 0.000 2.737 32 T HA -0.155 4.192 4.350 -0.006 0.000 0.265 32 T C 1.940 176.659 174.700 0.033 0.000 1.038 32 T CA 1.151 63.270 62.100 0.032 0.000 1.144 32 T CB -0.192 68.671 68.868 -0.008 0.000 0.866 32 T HN 0.157 nan 8.240 nan 0.000 0.434 33 K N 0.262 120.683 120.400 0.035 0.000 2.097 33 K HA -0.063 4.254 4.320 -0.006 0.000 0.206 33 K C 2.042 178.715 176.600 0.121 0.000 1.049 33 K CA 1.098 57.410 56.287 0.042 0.000 0.933 33 K CB -0.345 32.163 32.500 0.014 0.000 0.717 33 K HN 0.233 nan 8.250 nan 0.000 0.442 34 F N 1.941 121.864 119.950 -0.045 0.000 2.102 34 F HA -0.131 4.392 4.527 -0.006 0.000 0.298 34 F C 1.746 177.612 175.800 0.110 0.000 1.105 34 F CA 1.319 59.321 58.000 0.003 0.000 1.239 34 F CB -0.376 38.513 39.000 -0.186 0.000 0.991 34 F HN -0.123 nan 8.300 nan 0.000 0.474 35 L N -0.847 120.321 121.223 -0.090 0.000 2.291 35 L HA -0.126 4.211 4.340 -0.006 0.000 0.214 35 L C 2.320 179.193 176.870 0.006 0.000 1.120 35 L CA 0.942 55.702 54.840 -0.134 0.000 0.799 35 L CB -0.715 41.312 42.059 -0.053 0.000 0.925 35 L HN 0.043 nan 8.230 nan 0.000 0.446 36 S N -0.074 115.646 115.700 0.034 0.000 2.428 36 S HA -0.017 4.450 4.470 -0.006 0.000 0.230 36 S C 2.085 176.737 174.600 0.087 0.000 1.014 36 S CA 1.014 59.272 58.200 0.097 0.000 0.957 36 S CB 0.046 63.270 63.200 0.039 0.000 0.784 36 S HN 0.488 nan 8.310 nan 0.000 0.499 37 A N 0.636 123.432 122.820 -0.041 0.000 2.030 37 A HA 0.152 4.468 4.320 -0.006 0.000 0.215 37 A C 0.249 177.488 177.584 -0.575 0.000 1.164 37 A CA 0.521 52.392 52.037 -0.275 0.000 0.697 37 A CB -0.109 18.756 19.000 -0.225 0.000 0.827 37 A HN 0.525 nan 8.150 nan 0.000 0.457 38 H N -0.956 118.006 119.070 -0.180 0.000 2.569 38 H HA 0.354 4.907 4.556 -0.005 0.000 0.247 38 H C 0.273 175.519 175.328 -0.137 0.000 1.346 38 H CA -0.634 55.275 56.048 -0.230 0.000 1.502 38 H CB 0.233 29.758 29.762 -0.395 0.000 1.512 38 H HN 0.276 nan 8.280 nan 0.000 0.502 39 H N 1.108 120.115 119.070 -0.105 0.000 2.457 39 H HA -0.155 4.397 4.556 -0.006 0.000 0.297 39 H C 1.543 176.835 175.328 -0.060 0.000 1.092 39 H CA 1.626 57.628 56.048 -0.077 0.000 1.309 39 H CB 0.110 29.836 29.762 -0.059 0.000 1.382 39 H HN 0.734 nan 8.280 nan 0.000 0.535 40 D N -0.172 120.264 120.400 0.060 0.000 2.263 40 D HA -0.147 4.490 4.640 -0.006 0.000 0.208 40 D C 1.602 177.869 176.300 -0.054 0.000 0.971 40 D CA 0.657 54.659 54.000 0.004 0.000 0.867 40 D CB -0.148 40.647 40.800 -0.009 0.000 0.929 40 D HN 0.260 nan 8.370 nan 0.000 0.492 41 M N 0.746 120.283 119.600 -0.105 0.000 2.419 41 M HA 0.110 4.587 4.480 -0.006 0.000 0.264 41 M C 2.401 178.756 176.300 0.091 0.000 1.082 41 M CA 0.488 55.708 55.300 -0.133 0.000 1.119 41 M CB -0.739 31.664 32.600 -0.328 0.000 1.398 41 M HN 0.114 nan 8.290 nan 0.000 0.453 42 A N 0.748 123.620 122.820 0.087 0.000 1.917 42 A HA -0.095 4.221 4.320 -0.006 0.000 0.219 42 A C 2.413 180.076 177.584 0.132 0.000 1.182 42 A CA 2.200 54.336 52.037 0.165 0.000 0.633 42 A CB -0.839 18.224 19.000 0.106 0.000 0.819 42 A HN 0.473 nan 8.150 nan 0.000 0.448 43 A N -0.733 122.125 122.820 0.065 0.000 2.019 43 A HA 0.057 4.374 4.320 -0.006 0.000 0.219 43 A C 2.152 179.741 177.584 0.008 0.000 1.164 43 A CA 1.650 53.709 52.037 0.037 0.000 0.644 43 A CB -0.731 18.286 19.000 0.028 0.000 0.805 43 A HN 0.416 nan 8.150 nan 0.000 0.449 44 V N -1.594 118.303 119.914 -0.028 0.000 2.427 44 V HA -0.193 3.924 4.120 -0.006 0.000 0.248 44 V C 2.142 178.108 176.094 -0.213 0.000 1.051 44 V CA 1.747 63.981 62.300 -0.110 0.000 1.048 44 V CB -0.932 30.745 31.823 -0.243 0.000 0.666 44 V HN 0.579 nan 8.190 nan 0.000 0.456 45 F N 0.627 120.442 119.950 -0.224 0.000 2.512 45 F HA 0.333 4.858 4.527 -0.004 0.000 0.296 45 F C 2.012 177.476 175.800 -0.560 0.000 1.110 45 F CA 1.029 58.731 58.000 -0.496 0.000 1.446 45 F CB -0.344 38.058 39.000 -0.997 0.000 1.092 45 F HN 0.293 nan 8.300 nan 0.000 0.554 46 G N -0.261 108.451 108.800 -0.147 0.000 2.132 46 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.228 46 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.228 46 G C 0.016 174.941 174.900 0.042 0.000 1.000 46 G CA -0.497 44.567 45.100 -0.061 0.000 0.693 46 G HN 0.096 nan 8.290 nan 0.000 0.515 47 F N 0.862 120.875 119.950 0.104 0.000 2.378 47 F HA 0.585 5.110 4.527 -0.004 0.000 0.325 47 F C 1.776 177.584 175.800 0.013 0.000 1.097 47 F CA -0.951 57.072 58.000 0.038 0.000 1.079 47 F CB 1.504 40.505 39.000 0.003 0.000 1.240 47 F HN 0.132 nan 8.300 nan 0.000 0.519 48 S N -0.413 115.406 115.700 0.198 0.000 2.461 48 S HA 0.463 4.929 4.470 -0.006 0.000 0.228 48 S C 0.750 175.373 174.600 0.038 0.000 1.005 48 S CA 0.514 58.763 58.200 0.082 0.000 0.942 48 S CB -0.365 62.858 63.200 0.037 0.000 0.776 48 S HN 1.097 nan 8.310 nan 0.000 0.514 49 G N -0.482 108.341 108.800 0.040 0.000 2.317 49 G HA2 0.499 4.455 3.960 -0.006 0.000 0.293 49 G HA3 0.499 4.455 3.960 -0.006 0.000 0.293 49 G C 0.344 175.202 174.900 -0.069 0.000 1.287 49 G CA -0.227 44.850 45.100 -0.038 0.000 0.850 49 G HN 0.556 nan 8.290 nan 0.000 0.515 50 A N -0.446 122.309 122.820 -0.108 0.000 2.067 50 A HA 0.260 4.576 4.320 -0.006 0.000 0.219 50 A C 2.249 179.747 177.584 -0.144 0.000 1.158 50 A CA 2.607 54.576 52.037 -0.113 0.000 0.661 50 A CB -0.419 18.527 19.000 -0.089 0.000 0.801 50 A HN 1.064 nan 8.150 nan 0.000 0.452 51 S N 0.206 115.827 115.700 -0.132 0.000 2.603 51 S HA -0.000 4.466 4.470 -0.006 0.000 0.220 51 S C 0.559 175.065 174.600 -0.156 0.000 0.967 51 S CA -0.261 57.863 58.200 -0.126 0.000 0.920 51 S CB -0.263 62.881 63.200 -0.094 0.000 0.773 51 S HN 0.653 nan 8.310 nan 0.000 0.529 52 D N 2.757 123.035 120.400 -0.204 0.000 2.493 52 D HA 0.005 4.642 4.640 -0.006 0.000 0.240 52 D C -1.379 174.743 176.300 -0.296 0.000 1.142 52 D CA -1.373 52.489 54.000 -0.230 0.000 0.872 52 D CB 1.195 41.832 40.800 -0.272 0.000 1.173 52 D HN 0.071 nan 8.370 nan 0.000 0.467 53 P HA -0.112 nan 4.420 nan 0.000 0.219 53 P C 1.246 178.403 177.300 -0.238 0.000 1.146 53 P CA 0.892 63.883 63.100 -0.182 0.000 0.808 53 P CB 0.049 31.684 31.700 -0.109 0.000 0.779 54 G N 0.655 109.269 108.800 -0.310 0.000 2.498 54 G HA2 -0.167 3.790 3.960 -0.006 0.000 0.219 54 G HA3 -0.167 3.790 3.960 -0.006 0.000 0.219 54 G C 1.635 176.167 174.900 -0.613 0.000 1.119 54 G CA 0.833 45.743 45.100 -0.318 0.000 0.766 54 G HN 0.389 nan 8.290 nan 0.000 0.552 55 V N -1.146 118.247 119.914 -0.868 0.000 2.591 55 V HA 0.290 4.407 4.120 -0.006 0.000 0.249 55 V C 2.750 178.638 176.094 -0.343 0.000 1.053 55 V CA 1.734 63.615 62.300 -0.698 0.000 1.068 55 V CB -0.393 31.092 31.823 -0.564 0.000 0.689 55 V HN 0.299 nan 8.190 nan 0.000 0.462 56 A N 0.498 123.164 122.820 -0.257 0.000 1.930 56 A HA -0.197 4.119 4.320 -0.006 0.000 0.217 56 A C 1.930 179.424 177.584 -0.150 0.000 1.175 56 A CA 1.996 53.939 52.037 -0.158 0.000 0.627 56 A CB -0.877 18.051 19.000 -0.120 0.000 0.815 56 A HN 0.699 nan 8.150 nan 0.000 0.443 57 D N -0.711 119.595 120.400 -0.157 0.000 2.084 57 D HA -0.120 4.517 4.640 -0.006 0.000 0.196 57 D C 1.710 177.937 176.300 -0.120 0.000 0.985 57 D CA 1.071 55.006 54.000 -0.110 0.000 0.826 57 D CB -0.134 40.615 40.800 -0.085 0.000 0.978 57 D HN 0.197 nan 8.370 nan 0.000 0.456 58 L N 0.098 121.225 121.223 -0.160 0.000 2.093 58 L HA 0.159 4.495 4.340 -0.006 0.000 0.208 58 L C 2.377 179.004 176.870 -0.406 0.000 1.085 58 L CA 1.702 56.421 54.840 -0.202 0.000 0.755 58 L CB -0.946 41.051 42.059 -0.103 0.000 0.904 58 L HN 0.224 nan 8.230 nan 0.000 0.435 59 G N -1.271 107.207 108.800 -0.535 0.000 2.440 59 G HA2 -0.274 3.683 3.960 -0.006 0.000 0.218 59 G HA3 -0.274 3.683 3.960 -0.006 0.000 0.218 59 G C 1.654 176.479 174.900 -0.125 0.000 1.154 59 G CA 0.819 45.650 45.100 -0.448 0.000 0.767 59 G HN 0.523 nan 8.290 nan 0.000 0.552 60 A N 0.799 123.570 122.820 -0.083 0.000 1.898 60 A HA 0.036 4.353 4.320 -0.006 0.000 0.216 60 A C 2.302 179.898 177.584 0.021 0.000 1.181 60 A CA 1.860 53.894 52.037 -0.006 0.000 0.620 60 A CB -0.311 18.682 19.000 -0.011 0.000 0.819 60 A HN 0.379 nan 8.150 nan 0.000 0.442 61 K N -0.416 119.979 120.400 -0.008 0.000 2.147 61 K HA -0.039 4.278 4.320 -0.006 0.000 0.205 61 K C 1.807 178.451 176.600 0.075 0.000 1.049 61 K CA 1.256 57.562 56.287 0.032 0.000 0.936 61 K CB -0.271 32.238 32.500 0.016 0.000 0.722 61 K HN 0.309 nan 8.250 nan 0.000 0.446 62 V N 1.571 121.525 119.914 0.067 0.000 2.323 62 V HA -0.201 3.916 4.120 -0.006 0.000 0.244 62 V C 2.157 178.361 176.094 0.184 0.000 1.041 62 V CA 1.303 63.699 62.300 0.160 0.000 1.025 62 V CB -0.277 31.677 31.823 0.219 0.000 0.656 62 V HN 0.301 nan 8.190 nan 0.000 0.451 63 L N 0.047 121.383 121.223 0.189 0.000 2.141 63 L HA -0.086 4.251 4.340 -0.006 0.000 0.209 63 L C 2.667 179.705 176.870 0.280 0.000 1.094 63 L CA 2.176 57.175 54.840 0.265 0.000 0.763 63 L CB -1.502 40.720 42.059 0.272 0.000 0.908 63 L HN 0.399 nan 8.230 nan 0.000 0.437 64 A N -0.758 122.183 122.820 0.200 0.000 1.969 64 A HA -0.248 4.069 4.320 -0.006 0.000 0.218 64 A C 2.207 179.852 177.584 0.101 0.000 1.169 64 A CA 1.530 53.672 52.037 0.174 0.000 0.635 64 A CB -0.335 18.738 19.000 0.122 0.000 0.810 64 A HN 0.394 nan 8.150 nan 0.000 0.445 65 Q N 0.031 119.883 119.800 0.086 0.000 2.123 65 Q HA 0.024 4.361 4.340 -0.006 0.000 0.199 65 Q C 1.694 177.685 176.000 -0.014 0.000 0.966 65 Q CA 1.446 57.280 55.803 0.052 0.000 0.845 65 Q CB -0.439 28.358 28.738 0.099 0.000 0.907 65 Q HN 0.681 nan 8.270 nan 0.000 0.439 66 I N -0.341 120.218 120.570 -0.017 0.000 2.286 66 I HA -0.196 3.970 4.170 -0.006 0.000 0.248 66 I C 2.069 177.916 176.117 -0.451 0.000 1.115 66 I CA 1.117 62.342 61.300 -0.125 0.000 1.392 66 I CB -0.612 37.380 38.000 -0.013 0.000 1.065 66 I HN 0.379 nan 8.210 nan 0.000 0.418 67 G N 0.306 108.771 108.800 -0.559 0.000 2.440 67 G HA2 -0.261 3.696 3.960 -0.006 0.000 0.218 67 G HA3 -0.261 3.696 3.960 -0.006 0.000 0.218 67 G C 1.795 176.476 174.900 -0.365 0.000 1.154 67 G CA 1.132 45.831 45.100 -0.667 0.000 0.767 67 G HN 0.355 nan 8.290 nan 0.000 0.552 68 V N 0.817 120.597 119.914 -0.223 0.000 2.548 68 V HA 0.187 4.303 4.120 -0.006 0.000 0.249 68 V C 2.971 178.822 176.094 -0.405 0.000 1.055 68 V CA 2.066 64.188 62.300 -0.297 0.000 1.065 68 V CB -0.474 31.252 31.823 -0.161 0.000 0.681 68 V HN 0.420 nan 8.190 nan 0.000 0.462 69 A N -0.072 122.597 122.820 -0.251 0.000 1.902 69 A HA -0.131 4.185 4.320 -0.006 0.000 0.217 69 A C 2.361 179.809 177.584 -0.226 0.000 1.181 69 A CA 2.244 54.173 52.037 -0.180 0.000 0.623 69 A CB -0.895 18.036 19.000 -0.115 0.000 0.818 69 A HN 0.495 nan 8.150 nan 0.000 0.443 70 V N 0.955 120.669 119.914 -0.334 0.000 2.407 70 V HA -0.228 3.889 4.120 -0.006 0.000 0.248 70 V C 2.918 178.870 176.094 -0.236 0.000 1.055 70 V CA 2.312 64.408 62.300 -0.341 0.000 1.049 70 V CB -0.770 30.707 31.823 -0.577 0.000 0.662 70 V HN 0.829 nan 8.190 nan 0.000 0.455 71 S N -0.810 114.726 115.700 -0.274 0.000 2.481 71 S HA -0.157 4.310 4.470 -0.006 0.000 0.231 71 S C 1.386 175.944 174.600 -0.071 0.000 0.996 71 S CA 1.174 59.265 58.200 -0.181 0.000 0.942 71 S CB -0.603 62.461 63.200 -0.225 0.000 0.768 71 S HN 0.827 nan 8.310 nan 0.000 0.520 72 H N -0.106 118.926 119.070 -0.063 0.000 2.592 72 H HA 0.426 4.979 4.556 -0.006 0.000 0.279 72 H C 1.257 176.547 175.328 -0.063 0.000 1.089 72 H CA -0.297 55.719 56.048 -0.052 0.000 1.150 72 H CB 0.192 29.926 29.762 -0.046 0.000 1.575 72 H HN 0.245 nan 8.280 nan 0.000 0.547 73 L N 0.238 121.466 121.223 0.009 0.000 2.187 73 L HA -0.106 4.231 4.340 -0.006 0.000 0.213 73 L C 2.578 179.433 176.870 -0.025 0.000 1.100 73 L CA 1.225 56.043 54.840 -0.037 0.000 0.765 73 L CB -0.242 41.761 42.059 -0.093 0.000 0.904 73 L HN 0.450 nan 8.230 nan 0.000 0.437 74 G N -1.446 107.349 108.800 -0.008 0.000 2.509 74 G HA2 -0.200 3.757 3.960 -0.006 0.000 0.218 74 G HA3 -0.200 3.757 3.960 -0.006 0.000 0.218 74 G C 0.397 175.290 174.900 -0.013 0.000 1.124 74 G CA 0.250 45.343 45.100 -0.011 0.000 0.776 74 G HN 0.234 nan 8.290 nan 0.000 0.547 75 D N -0.338 120.057 120.400 -0.008 0.000 2.438 75 D HA 0.176 4.813 4.640 -0.006 0.000 0.257 75 D C 1.043 177.327 176.300 -0.026 0.000 1.148 75 D CA -0.501 53.483 54.000 -0.026 0.000 0.902 75 D CB 0.983 41.754 40.800 -0.048 0.000 1.062 75 D HN 0.256 nan 8.370 nan 0.000 0.518 76 E N 2.077 122.259 120.200 -0.030 0.000 2.058 76 E HA -0.154 4.193 4.350 -0.006 0.000 0.194 76 E C 1.727 178.305 176.600 -0.037 0.000 0.997 76 E CA 1.356 57.736 56.400 -0.034 0.000 0.801 76 E CB 0.028 29.706 29.700 -0.037 0.000 0.746 76 E HN 0.593 nan 8.360 nan 0.000 0.450 77 G N 1.213 109.989 108.800 -0.039 0.000 2.432 77 G HA2 -0.305 3.652 3.960 -0.006 0.000 0.219 77 G HA3 -0.305 3.652 3.960 -0.006 0.000 0.219 77 G C 1.556 176.429 174.900 -0.046 0.000 1.135 77 G CA 0.941 46.016 45.100 -0.042 0.000 0.767 77 G HN 0.216 nan 8.290 nan 0.000 0.550 78 K N -0.479 119.887 120.400 -0.057 0.000 2.007 78 K HA 0.025 4.341 4.320 -0.006 0.000 0.206 78 K C 2.427 179.005 176.600 -0.037 0.000 1.047 78 K CA 1.010 57.249 56.287 -0.080 0.000 0.937 78 K CB -0.242 32.164 32.500 -0.156 0.000 0.718 78 K HN 0.215 nan 8.250 nan 0.000 0.438 79 M N 1.649 121.249 119.600 -0.000 0.000 2.117 79 M HA -0.132 4.345 4.480 -0.006 0.000 0.262 79 M C 2.061 178.357 176.300 -0.007 0.000 1.065 79 M CA 1.881 57.201 55.300 0.034 0.000 1.114 79 M CB -0.460 32.152 32.600 0.020 0.000 1.361 79 M HN 0.160 nan 8.290 nan 0.000 0.408 80 V N -1.048 118.848 119.914 -0.031 0.000 2.548 80 V HA 0.001 4.117 4.120 -0.006 0.000 0.249 80 V C 2.441 178.510 176.094 -0.041 0.000 1.055 80 V CA 1.440 63.712 62.300 -0.047 0.000 1.065 80 V CB -2.004 29.785 31.823 -0.056 0.000 0.681 80 V HN 0.422 nan 8.190 nan 0.000 0.462 81 A N 1.982 124.781 122.820 -0.033 0.000 1.873 81 A HA -0.206 4.111 4.320 -0.006 0.000 0.215 81 A C 2.295 179.869 177.584 -0.017 0.000 1.186 81 A CA 1.870 53.889 52.037 -0.030 0.000 0.616 81 A CB -0.640 18.341 19.000 -0.032 0.000 0.823 81 A HN 0.846 nan 8.150 nan 0.000 0.442 82 E N -1.224 118.975 120.200 -0.001 0.000 2.152 82 E HA -0.153 4.194 4.350 -0.006 0.000 0.192 82 E C 1.747 178.357 176.600 0.017 0.000 0.983 82 E CA 1.183 57.596 56.400 0.021 0.000 0.818 82 E CB -0.333 29.403 29.700 0.060 0.000 0.758 82 E HN 0.416 nan 8.360 nan 0.000 0.467 83 M N 1.138 120.735 119.600 -0.004 0.000 2.319 83 M HA 0.007 4.483 4.480 -0.006 0.000 0.265 83 M C 1.948 178.220 176.300 -0.046 0.000 1.068 83 M CA 1.227 56.512 55.300 -0.024 0.000 1.118 83 M CB -0.467 32.101 32.600 -0.054 0.000 1.395 83 M HN 0.088 nan 8.290 nan 0.000 0.435 84 K N 0.107 120.477 120.400 -0.049 0.000 2.057 84 K HA -0.061 4.255 4.320 -0.006 0.000 0.207 84 K C 2.066 178.645 176.600 -0.034 0.000 1.049 84 K CA 1.430 57.683 56.287 -0.057 0.000 0.931 84 K CB -0.149 32.320 32.500 -0.053 0.000 0.714 84 K HN 0.274 nan 8.250 nan 0.000 0.440 85 A N 0.923 123.735 122.820 -0.013 0.000 1.933 85 A HA -0.122 4.195 4.320 -0.006 0.000 0.218 85 A C 2.317 179.918 177.584 0.029 0.000 1.175 85 A CA 1.359 53.398 52.037 0.003 0.000 0.628 85 A CB -0.590 18.418 19.000 0.014 0.000 0.814 85 A HN 0.074 nan 8.150 nan 0.000 0.444 86 V N -0.065 119.882 119.914 0.054 0.000 2.343 86 V HA -0.189 3.927 4.120 -0.006 0.000 0.247 86 V C 2.816 179.009 176.094 0.165 0.000 1.051 86 V CA 1.963 64.344 62.300 0.136 0.000 1.036 86 V CB -1.459 30.446 31.823 0.137 0.000 0.654 86 V HN 0.609 nan 8.190 nan 0.000 0.451 87 G N -0.252 108.557 108.800 0.015 0.000 2.418 87 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.217 87 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.217 87 G C 1.666 176.562 174.900 -0.007 0.000 1.158 87 G CA 1.188 46.260 45.100 -0.047 0.000 0.771 87 G HN 0.387 nan 8.290 nan 0.000 0.545 88 V N 0.571 120.469 119.914 -0.027 0.000 2.407 88 V HA -0.177 3.940 4.120 -0.006 0.000 0.248 88 V C 2.898 178.929 176.094 -0.106 0.000 1.055 88 V CA 1.958 64.227 62.300 -0.053 0.000 1.049 88 V CB -0.454 31.342 31.823 -0.045 0.000 0.662 88 V HN 0.323 nan 8.190 nan 0.000 0.455 89 R N -0.901 119.523 120.500 -0.127 0.000 2.115 89 R HA -0.137 4.200 4.340 -0.006 0.000 0.230 89 R C 2.178 177.944 176.300 -0.889 0.000 1.111 89 R CA 1.314 57.181 56.100 -0.389 0.000 0.976 89 R CB -0.349 29.782 30.300 -0.281 0.000 0.870 89 R HN 0.587 nan 8.270 nan 0.000 0.445 90 H N 0.346 119.055 119.070 -0.601 0.000 2.545 90 H HA -0.005 4.547 4.556 -0.007 0.000 0.282 90 H C 1.540 176.707 175.328 -0.268 0.000 1.020 90 H CA 0.930 56.708 56.048 -0.449 0.000 1.243 90 H CB 0.112 29.859 29.762 -0.025 0.000 1.377 90 H HN 0.094 nan 8.280 nan 0.000 0.581 91 K N -0.516 119.792 120.400 -0.154 0.000 2.152 91 K HA -0.064 4.253 4.320 -0.006 0.000 0.206 91 K C 1.867 178.386 176.600 -0.134 0.000 1.048 91 K CA 1.268 57.488 56.287 -0.113 0.000 0.933 91 K CB 0.027 32.466 32.500 -0.102 0.000 0.721 91 K HN 0.320 nan 8.250 nan 0.000 0.447 92 G N -0.433 108.245 108.800 -0.204 0.000 3.337 92 G HA2 0.024 3.980 3.960 -0.006 0.000 0.246 92 G HA3 0.024 3.980 3.960 -0.006 0.000 0.246 92 G C -0.409 174.534 174.900 0.071 0.000 1.131 92 G CA -0.243 44.801 45.100 -0.092 0.000 0.773 92 G HN -0.002 nan 8.290 nan 0.000 0.544 93 Y N 0.134 120.380 120.300 -0.091 0.000 2.419 93 Y HA 0.568 5.117 4.550 -0.003 0.000 0.328 93 Y C 1.264 177.101 175.900 -0.104 0.000 1.162 93 Y CA -0.791 57.236 58.100 -0.122 0.000 1.174 93 Y CB 1.191 39.511 38.460 -0.233 0.000 1.228 93 Y HN 0.332 nan 8.280 nan 0.000 0.473 94 G N 2.437 111.264 108.800 0.045 0.000 2.622 94 G HA2 -0.426 3.530 3.960 -0.006 0.000 0.307 94 G HA3 -0.426 3.530 3.960 -0.006 0.000 0.307 94 G C 0.852 175.749 174.900 -0.004 0.000 1.226 94 G CA 0.686 45.764 45.100 -0.037 0.000 0.997 94 G HN 0.854 nan 8.290 nan 0.000 0.551 95 N N 1.640 120.343 118.700 0.005 0.000 2.461 95 N HA 0.036 4.772 4.740 -0.006 0.000 0.188 95 N C 0.956 176.479 175.510 0.021 0.000 1.134 95 N CA 1.377 54.460 53.050 0.055 0.000 0.878 95 N CB -0.178 38.372 38.487 0.106 0.000 0.972 95 N HN 1.019 nan 8.380 nan 0.000 0.456 96 K N -0.925 119.443 120.400 -0.054 0.000 3.209 96 K HA -0.179 4.137 4.320 -0.006 0.000 0.289 96 K C -0.750 175.587 176.600 -0.438 0.000 1.191 96 K CA 0.960 57.128 56.287 -0.198 0.000 0.851 96 K CB -1.854 30.504 32.500 -0.236 0.000 1.242 96 K HN 0.529 nan 8.250 nan 0.000 0.480 97 H N -0.182 118.919 119.070 0.052 0.000 2.674 97 H HA 0.255 4.807 4.556 -0.006 0.000 0.235 97 H C 0.017 175.396 175.328 0.084 0.000 1.330 97 H CA -0.477 55.603 56.048 0.053 0.000 1.052 97 H CB 0.079 29.873 29.762 0.054 0.000 1.954 97 H HN 0.123 nan 8.280 nan 0.000 0.566 98 I N 1.920 122.572 120.570 0.136 0.000 2.533 98 I HA 0.032 4.199 4.170 -0.006 0.000 0.284 98 I C 0.363 176.497 176.117 0.029 0.000 1.109 98 I CA 0.440 61.837 61.300 0.162 0.000 1.412 98 I CB 0.595 38.704 38.000 0.181 0.000 1.396 98 I HN -0.041 nan 8.210 nan 0.000 0.543 99 K N 4.391 124.611 120.400 -0.301 0.000 2.156 99 K HA 0.518 4.834 4.320 -0.006 0.000 0.254 99 K C 0.787 177.251 176.600 -0.228 0.000 0.950 99 K CA -0.561 55.471 56.287 -0.426 0.000 0.849 99 K CB 1.854 33.887 32.500 -0.778 0.000 1.100 99 K HN 0.646 nan 8.250 nan 0.000 0.434 100 A N 2.292 125.086 122.820 -0.043 0.000 1.948 100 A HA -0.226 4.091 4.320 -0.006 0.000 0.220 100 A C 1.483 179.170 177.584 0.172 0.000 1.177 100 A CA 1.792 53.889 52.037 0.101 0.000 0.636 100 A CB -0.489 18.497 19.000 -0.022 0.000 0.815 100 A HN 0.864 nan 8.150 nan 0.000 0.449 101 E N -0.864 119.336 120.200 0.001 0.000 2.265 101 E HA -0.165 4.181 4.350 -0.006 0.000 0.196 101 E C 1.430 178.165 176.600 0.224 0.000 0.996 101 E CA 1.115 57.561 56.400 0.077 0.000 0.832 101 E CB -0.415 29.306 29.700 0.035 0.000 0.756 101 E HN 0.779 nan 8.360 nan 0.000 0.491 102 Y N -0.856 119.515 120.300 0.118 0.000 2.421 102 Y HA -0.044 4.503 4.550 -0.004 0.000 0.292 102 Y C 1.508 177.346 175.900 -0.104 0.000 1.136 102 Y CA 0.039 58.138 58.100 -0.003 0.000 1.255 102 Y CB -0.682 37.706 38.460 -0.120 0.000 0.991 102 Y HN 0.095 nan 8.280 nan 0.000 0.552 103 F N 0.064 120.124 119.950 0.184 0.000 2.259 103 F HA -0.086 4.438 4.527 -0.006 0.000 0.298 103 F C 2.377 178.282 175.800 0.175 0.000 1.088 103 F CA 1.205 59.298 58.000 0.154 0.000 1.358 103 F CB -0.237 38.820 39.000 0.096 0.000 1.040 103 F HN 0.056 nan 8.300 nan 0.000 0.505 104 E N 0.583 120.957 120.200 0.289 0.000 2.072 104 E HA -0.156 4.191 4.350 -0.006 0.000 0.191 104 E C -0.572 176.058 176.600 0.050 0.000 0.985 104 E CA 1.009 57.529 56.400 0.200 0.000 0.801 104 E CB -0.886 28.905 29.700 0.153 0.000 0.750 104 E HN 0.201 nan 8.360 nan 0.000 0.452 105 P HA -0.160 nan 4.420 nan 0.000 0.218 105 P C 1.533 178.591 177.300 -0.403 0.000 1.148 105 P CA 0.876 63.918 63.100 -0.097 0.000 0.822 105 P CB -0.044 31.640 31.700 -0.028 0.000 0.784 106 L N -0.826 120.000 121.223 -0.661 0.000 2.083 106 L HA -0.093 4.244 4.340 -0.006 0.000 0.209 106 L C 2.284 178.757 176.870 -0.663 0.000 1.083 106 L CA 1.999 56.244 54.840 -0.991 0.000 0.752 106 L CB -1.197 40.434 42.059 -0.713 0.000 0.899 106 L HN 0.082 nan 8.230 nan 0.000 0.433 107 G N -0.882 107.558 108.800 -0.600 0.000 2.418 107 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.217 107 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.217 107 G C 1.672 176.258 174.900 -0.523 0.000 1.158 107 G CA 0.747 45.235 45.100 -1.020 0.000 0.771 107 G HN 0.535 nan 8.290 nan 0.000 0.545 108 A N 0.731 123.376 122.820 -0.292 0.000 1.933 108 A HA 0.016 4.332 4.320 -0.006 0.000 0.218 108 A C 2.702 180.187 177.584 -0.165 0.000 1.175 108 A CA 2.268 54.208 52.037 -0.162 0.000 0.628 108 A CB -0.553 18.405 19.000 -0.069 0.000 0.814 108 A HN 0.314 nan 8.150 nan 0.000 0.444 109 S N -0.613 114.955 115.700 -0.220 0.000 2.383 109 S HA -0.102 4.365 4.470 -0.006 0.000 0.227 109 S C 1.843 176.322 174.600 -0.201 0.000 1.026 109 S CA 1.289 59.381 58.200 -0.180 0.000 0.981 109 S CB -0.383 62.686 63.200 -0.218 0.000 0.818 109 S HN 0.483 nan 8.310 nan 0.000 0.472 110 L N 1.436 122.486 121.223 -0.289 0.000 2.017 110 L HA 0.015 4.351 4.340 -0.006 0.000 0.208 110 L C 1.873 178.621 176.870 -0.204 0.000 1.073 110 L CA 1.596 56.296 54.840 -0.234 0.000 0.745 110 L CB -0.691 41.190 42.059 -0.296 0.000 0.894 110 L HN 0.174 nan 8.230 nan 0.000 0.432 111 L N -0.880 120.215 121.223 -0.214 0.000 2.201 111 L HA -0.123 4.214 4.340 -0.006 0.000 0.212 111 L C 2.508 179.314 176.870 -0.107 0.000 1.105 111 L CA 1.578 56.322 54.840 -0.161 0.000 0.775 111 L CB -0.868 41.129 42.059 -0.103 0.000 0.913 111 L HN 0.245 nan 8.230 nan 0.000 0.440 112 S N -0.777 114.872 115.700 -0.086 0.000 2.371 112 S HA -0.073 4.394 4.470 -0.006 0.000 0.224 112 S C 2.180 176.766 174.600 -0.023 0.000 1.029 112 S CA 0.908 59.083 58.200 -0.042 0.000 0.978 112 S CB -0.359 62.819 63.200 -0.036 0.000 0.833 112 S HN 0.487 nan 8.310 nan 0.000 0.466 113 A N 1.645 124.436 122.820 -0.049 0.000 1.933 113 A HA -0.042 4.274 4.320 -0.006 0.000 0.218 113 A C 2.132 179.712 177.584 -0.006 0.000 1.175 113 A CA 1.331 53.357 52.037 -0.019 0.000 0.628 113 A CB -0.619 18.361 19.000 -0.033 0.000 0.814 113 A HN 0.453 nan 8.150 nan 0.000 0.444 114 M N -1.203 118.347 119.600 -0.083 0.000 2.086 114 M HA -0.170 4.306 4.480 -0.006 0.000 0.261 114 M C 2.233 178.486 176.300 -0.079 0.000 1.067 114 M CA 2.030 57.252 55.300 -0.131 0.000 1.116 114 M CB -0.373 32.055 32.600 -0.286 0.000 1.348 114 M HN 0.637 nan 8.290 nan 0.000 0.407 115 E N -0.241 119.929 120.200 -0.051 0.000 2.110 115 E HA -0.273 4.074 4.350 -0.006 0.000 0.193 115 E C 2.040 178.642 176.600 0.004 0.000 0.988 115 E CA 1.180 57.569 56.400 -0.019 0.000 0.804 115 E CB -0.183 29.514 29.700 -0.005 0.000 0.745 115 E HN 0.538 nan 8.360 nan 0.000 0.458 116 H N 0.384 119.425 119.070 -0.049 0.000 2.352 116 H HA -0.175 4.378 4.556 -0.006 0.000 0.299 116 H C 2.304 177.607 175.328 -0.041 0.000 1.097 116 H CA 2.087 58.112 56.048 -0.039 0.000 1.311 116 H CB 0.143 29.883 29.762 -0.036 0.000 1.377 116 H HN 0.054 nan 8.280 nan 0.000 0.504 117 R N 0.546 121.020 120.500 -0.043 0.000 2.057 117 R HA -0.001 4.336 4.340 -0.006 0.000 0.229 117 R C 2.518 178.752 176.300 -0.110 0.000 1.136 117 R CA 1.487 57.531 56.100 -0.093 0.000 0.952 117 R CB -0.515 29.758 30.300 -0.045 0.000 0.848 117 R HN 0.426 nan 8.270 nan 0.000 0.430 118 I N -0.053 120.468 120.570 -0.082 0.000 3.603 118 I HA 0.139 4.306 4.170 -0.006 0.000 0.297 118 I C 0.886 176.971 176.117 -0.052 0.000 1.269 118 I CA 0.729 61.991 61.300 -0.063 0.000 1.361 118 I CB -0.232 37.740 38.000 -0.047 0.000 1.063 118 I HN 0.550 nan 8.210 nan 0.000 0.448 119 G N 0.875 109.637 108.800 -0.064 0.000 2.596 119 G HA2 -0.406 3.551 3.960 -0.006 0.000 0.304 119 G HA3 -0.406 3.551 3.960 -0.006 0.000 0.304 119 G C 0.975 175.862 174.900 -0.021 0.000 1.189 119 G CA 0.154 45.223 45.100 -0.052 0.000 0.986 119 G HN 0.430 nan 8.290 nan 0.000 0.548 120 G N -0.032 108.758 108.800 -0.015 0.000 2.509 120 G HA2 0.069 4.026 3.960 -0.006 0.000 0.218 120 G HA3 0.069 4.026 3.960 -0.006 0.000 0.218 120 G C 1.560 176.467 174.900 0.012 0.000 1.124 120 G CA 1.601 46.701 45.100 -0.000 0.000 0.776 120 G HN 0.745 nan 8.290 nan 0.000 0.547 121 K N -0.850 119.558 120.400 0.012 0.000 2.283 121 K HA 0.077 4.394 4.320 -0.006 0.000 0.202 121 K C 1.100 177.732 176.600 0.054 0.000 1.048 121 K CA 0.257 56.562 56.287 0.031 0.000 0.948 121 K CB 0.016 32.533 32.500 0.028 0.000 0.742 121 K HN 0.265 nan 8.250 nan 0.000 0.458 122 M N 2.943 122.568 119.600 0.042 0.000 3.422 122 M HA 0.053 4.529 4.480 -0.006 0.000 0.248 122 M C -0.645 175.689 176.300 0.056 0.000 1.433 122 M CA -0.799 54.536 55.300 0.059 0.000 1.592 122 M CB -0.644 31.970 32.600 0.022 0.000 1.078 122 M HN 0.030 nan 8.290 nan 0.000 0.578 123 N N 1.186 119.925 118.700 0.065 0.000 2.374 123 N HA 0.413 5.149 4.740 -0.006 0.000 0.284 123 N C 0.983 176.531 175.510 0.064 0.000 1.280 123 N CA 0.130 53.212 53.050 0.054 0.000 0.963 123 N CB -0.258 38.258 38.487 0.047 0.000 1.141 123 N HN 0.290 nan 8.380 nan 0.000 0.565 124 A N -0.725 122.127 122.820 0.053 0.000 1.902 124 A HA -0.002 4.315 4.320 -0.006 0.000 0.217 124 A C 2.186 179.809 177.584 0.065 0.000 1.181 124 A CA 2.328 54.398 52.037 0.054 0.000 0.623 124 A CB -1.589 17.436 19.000 0.041 0.000 0.818 124 A HN 0.838 nan 8.150 nan 0.000 0.443 125 A N -0.184 122.673 122.820 0.061 0.000 1.902 125 A HA 0.166 4.483 4.320 -0.006 0.000 0.217 125 A C 2.506 180.143 177.584 0.088 0.000 1.181 125 A CA 2.092 54.166 52.037 0.061 0.000 0.623 125 A CB -1.004 18.025 19.000 0.048 0.000 0.818 125 A HN 1.062 nan 8.150 nan 0.000 0.443 126 A N -0.286 122.607 122.820 0.121 0.000 1.933 126 A HA -0.142 4.175 4.320 -0.006 0.000 0.218 126 A C 2.117 179.872 177.584 0.284 0.000 1.175 126 A CA 1.745 53.907 52.037 0.209 0.000 0.628 126 A CB -0.389 18.747 19.000 0.227 0.000 0.814 126 A HN 0.536 nan 8.150 nan 0.000 0.444 127 K N -0.726 119.791 120.400 0.194 0.000 2.097 127 K HA -0.162 4.155 4.320 -0.006 0.000 0.205 127 K C 1.777 178.482 176.600 0.175 0.000 1.050 127 K CA 1.510 57.907 56.287 0.183 0.000 0.938 127 K CB -0.203 32.361 32.500 0.106 0.000 0.718 127 K HN 0.564 nan 8.250 nan 0.000 0.442 128 D N 0.557 121.032 120.400 0.125 0.000 2.117 128 D HA -0.106 4.531 4.640 -0.006 0.000 0.198 128 D C 1.745 178.101 176.300 0.094 0.000 0.982 128 D CA 1.230 55.288 54.000 0.096 0.000 0.828 128 D CB 0.100 40.938 40.800 0.064 0.000 0.967 128 D HN 0.179 nan 8.370 nan 0.000 0.464 129 A N -0.663 122.204 122.820 0.080 0.000 1.930 129 A HA -0.069 4.248 4.320 -0.006 0.000 0.217 129 A C 2.029 179.605 177.584 -0.014 0.000 1.175 129 A CA 0.896 52.932 52.037 -0.002 0.000 0.627 129 A CB -1.208 17.752 19.000 -0.067 0.000 0.815 129 A HN 0.488 nan 8.150 nan 0.000 0.443 130 W N -0.392 120.948 121.300 0.067 0.000 2.467 130 W HA 0.082 4.738 4.660 -0.006 0.000 0.275 130 W C 2.629 179.213 176.519 0.109 0.000 1.239 130 W CA 0.934 58.331 57.345 0.088 0.000 1.266 130 W CB 0.137 29.650 29.460 0.088 0.000 1.112 130 W HN 0.392 nan 8.180 nan 0.000 0.576 131 A N 0.154 123.159 122.820 0.307 0.000 1.898 131 A HA -0.061 4.256 4.320 -0.006 0.000 0.216 131 A C 2.018 179.723 177.584 0.201 0.000 1.181 131 A CA 2.023 54.203 52.037 0.238 0.000 0.620 131 A CB -1.163 17.931 19.000 0.156 0.000 0.819 131 A HN 0.171 nan 8.150 nan 0.000 0.442 132 A N -0.153 122.741 122.820 0.123 0.000 1.898 132 A HA 0.218 4.535 4.320 -0.006 0.000 0.216 132 A C 2.489 180.096 177.584 0.039 0.000 1.181 132 A CA 1.920 53.992 52.037 0.059 0.000 0.620 132 A CB -0.950 18.058 19.000 0.013 0.000 0.819 132 A HN 0.981 nan 8.150 nan 0.000 0.442 133 A N -1.495 121.342 122.820 0.027 0.000 1.898 133 A HA -0.107 4.209 4.320 -0.006 0.000 0.216 133 A C 2.151 179.793 177.584 0.095 0.000 1.181 133 A CA 1.645 53.671 52.037 -0.019 0.000 0.620 133 A CB -0.845 18.040 19.000 -0.192 0.000 0.819 133 A HN 0.693 nan 8.150 nan 0.000 0.442 134 Y N 0.757 121.143 120.300 0.145 0.000 2.224 134 Y HA -0.101 4.446 4.550 -0.005 0.000 0.289 134 Y C 2.626 178.567 175.900 0.069 0.000 1.146 134 Y CA 1.056 59.242 58.100 0.145 0.000 1.182 134 Y CB -0.522 38.041 38.460 0.173 0.000 0.983 134 Y HN 0.316 nan 8.280 nan 0.000 0.524 135 A N 0.024 122.862 122.820 0.031 0.000 1.908 135 A HA -0.219 4.098 4.320 -0.006 0.000 0.218 135 A C 1.903 179.397 177.584 -0.150 0.000 1.181 135 A CA 2.197 54.195 52.037 -0.066 0.000 0.627 135 A CB -0.794 18.215 19.000 0.015 0.000 0.818 135 A HN 0.518 nan 8.150 nan 0.000 0.445 136 D N -0.395 119.936 120.400 -0.115 0.000 2.162 136 D HA -0.012 4.625 4.640 -0.006 0.000 0.203 136 D C 1.868 178.071 176.300 -0.162 0.000 0.967 136 D CA 0.836 54.762 54.000 -0.123 0.000 0.840 136 D CB -0.239 40.508 40.800 -0.088 0.000 0.972 136 D HN 0.521 nan 8.370 nan 0.000 0.482 137 I N 0.952 121.414 120.570 -0.180 0.000 2.163 137 I HA -0.236 3.931 4.170 -0.006 0.000 0.240 137 I C 2.438 178.392 176.117 -0.272 0.000 1.081 137 I CA 1.196 62.390 61.300 -0.177 0.000 1.353 137 I CB -0.247 37.690 38.000 -0.104 0.000 1.054 137 I HN -0.005 nan 8.210 nan 0.000 0.407 138 S N 0.845 116.267 115.700 -0.464 0.000 2.383 138 S HA -0.073 4.394 4.470 -0.006 0.000 0.227 138 S C 2.177 176.466 174.600 -0.518 0.000 1.026 138 S CA 0.921 58.791 58.200 -0.550 0.000 0.981 138 S CB -1.217 61.541 63.200 -0.736 0.000 0.818 138 S HN 0.471 nan 8.310 nan 0.000 0.472 139 G N 1.596 110.172 108.800 -0.372 0.000 2.418 139 G HA2 0.034 3.991 3.960 -0.006 0.000 0.217 139 G HA3 0.034 3.991 3.960 -0.006 0.000 0.217 139 G C 1.654 176.404 174.900 -0.249 0.000 1.158 139 G CA 0.855 45.786 45.100 -0.282 0.000 0.771 139 G HN 0.785 nan 8.290 nan 0.000 0.545 140 A N 0.272 122.963 122.820 -0.216 0.000 1.929 140 A HA 0.188 4.505 4.320 -0.006 0.000 0.216 140 A C 2.356 179.824 177.584 -0.194 0.000 1.176 140 A CA 1.289 53.224 52.037 -0.169 0.000 0.628 140 A CB -0.379 18.545 19.000 -0.128 0.000 0.816 140 A HN 0.387 nan 8.150 nan 0.000 0.444 141 L N -0.322 120.749 121.223 -0.253 0.000 2.017 141 L HA -0.157 4.180 4.340 -0.006 0.000 0.208 141 L C 2.361 179.031 176.870 -0.333 0.000 1.073 141 L CA 1.596 56.271 54.840 -0.275 0.000 0.745 141 L CB -0.261 41.605 42.059 -0.320 0.000 0.894 141 L HN 0.423 nan 8.230 nan 0.000 0.432 142 I N -0.845 119.440 120.570 -0.474 0.000 2.264 142 I HA -0.327 3.840 4.170 -0.006 0.000 0.248 142 I C 2.513 178.494 176.117 -0.228 0.000 1.111 142 I CA 1.331 62.385 61.300 -0.411 0.000 1.382 142 I CB -0.312 37.403 38.000 -0.475 0.000 1.060 142 I HN 0.231 nan 8.210 nan 0.000 0.418 143 S N 0.670 116.255 115.700 -0.192 0.000 2.370 143 S HA -0.149 4.317 4.470 -0.006 0.000 0.226 143 S C 2.117 176.654 174.600 -0.106 0.000 1.033 143 S CA 1.456 59.578 58.200 -0.130 0.000 1.011 143 S CB -0.714 62.418 63.200 -0.113 0.000 0.852 143 S HN 0.665 nan 8.310 nan 0.000 0.457 144 G N 1.468 110.201 108.800 -0.112 0.000 2.402 144 G HA2 -0.144 3.813 3.960 -0.006 0.000 0.216 144 G HA3 -0.144 3.813 3.960 -0.006 0.000 0.216 144 G C 1.372 176.227 174.900 -0.075 0.000 1.162 144 G CA 0.754 45.805 45.100 -0.083 0.000 0.777 144 G HN 0.423 nan 8.290 nan 0.000 0.539 145 L N 0.323 121.492 121.223 -0.089 0.000 2.079 145 L HA -0.018 4.319 4.340 -0.006 0.000 0.210 145 L C 2.503 179.340 176.870 -0.054 0.000 1.081 145 L CA 1.832 56.637 54.840 -0.059 0.000 0.752 145 L CB -0.300 41.725 42.059 -0.056 0.000 0.896 145 L HN 0.307 nan 8.230 nan 0.000 0.433 146 Q N -0.755 119.004 119.800 -0.068 0.000 2.360 146 Q HA 0.119 4.455 4.340 -0.006 0.000 0.202 146 Q C 0.947 176.918 176.000 -0.049 0.000 0.915 146 Q CA 0.352 56.121 55.803 -0.055 0.000 0.943 146 Q CB 0.112 28.811 28.738 -0.064 0.000 1.064 146 Q HN 0.669 nan 8.270 nan 0.000 0.511 147 S N 0.000 115.669 115.700 -0.051 0.000 2.498 147 S HA 0.000 4.467 4.470 -0.006 0.000 0.327 147 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 147 S CB 0.000 63.172 63.200 -0.046 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517