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 3njh_1_B DATA FIRST_RESID 4 DATA SEQUENCE PQGLAQFIKV NVTLENGEPV FIYTDANGQV CQGAITVTQA GTITYLLNDQ DATA SEQUENCE TLKGLKFVGV GFVTPFDGII DAVTISSDGM LVQLVDLDKT PGTTKFQFVL DATA SEQUENCE SNTANTLLVL SPDPQIINRP Q 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.302 177.300 0.003 0.000 1.155 4 P CA 0.000 63.102 63.100 0.003 0.000 0.800 4 P CB 0.000 31.701 31.700 0.002 0.000 0.726 5 Q N 0.503 120.306 119.800 0.004 0.000 2.687 5 Q HA 0.758 5.098 4.340 0.001 0.000 0.295 5 Q C -1.052 174.951 176.000 0.006 0.000 0.920 5 Q CA -1.176 54.630 55.803 0.005 0.000 0.766 5 Q CB 1.616 30.357 28.738 0.006 0.000 1.467 5 Q HN 0.448 nan 8.270 nan 0.000 0.415 6 G N 0.113 108.917 108.800 0.007 0.000 2.990 6 G HA2 0.639 4.600 3.960 0.001 0.000 0.208 6 G HA3 0.639 4.600 3.960 0.001 0.000 0.208 6 G C -1.339 173.567 174.900 0.010 0.000 1.334 6 G CA -0.805 44.300 45.100 0.008 0.000 1.024 6 G HN 0.263 nan 8.290 nan 0.000 0.574 7 L N 0.491 121.721 121.223 0.011 0.000 2.309 7 L HA 0.664 5.004 4.340 0.001 0.000 0.282 7 L C 0.440 177.320 176.870 0.016 0.000 1.036 7 L CA -0.386 54.462 54.840 0.014 0.000 0.806 7 L CB 1.815 43.883 42.059 0.015 0.000 1.220 7 L HN 0.562 nan 8.230 nan 0.000 0.429 8 A N 4.153 126.986 122.820 0.021 0.000 2.316 8 A HA 0.627 4.947 4.320 0.001 0.000 0.324 8 A C -0.407 177.201 177.584 0.040 0.000 1.375 8 A CA -0.533 51.521 52.037 0.028 0.000 0.882 8 A CB 0.131 19.151 19.000 0.033 0.000 1.152 8 A HN 0.718 nan 8.150 nan 0.000 0.512 9 Q N 0.414 120.231 119.800 0.028 0.000 2.205 9 Q HA 0.660 5.000 4.340 0.001 0.000 0.249 9 Q C -1.390 174.639 176.000 0.049 0.000 0.948 9 Q CA -0.370 55.453 55.803 0.034 0.000 0.895 9 Q CB 2.339 31.071 28.738 -0.009 0.000 1.249 9 Q HN 0.710 nan 8.270 nan 0.000 0.458 10 F N 1.807 121.699 119.950 -0.096 0.000 2.561 10 F HA 0.507 5.034 4.527 0.001 0.000 0.313 10 F C -1.744 173.990 175.800 -0.110 0.000 1.126 10 F CA -0.928 57.008 58.000 -0.108 0.000 0.918 10 F CB 1.081 40.056 39.000 -0.043 0.000 1.199 10 F HN 0.311 nan 8.300 nan 0.000 0.444 11 I N 4.980 125.031 120.570 -0.864 0.000 2.647 11 I HA 0.372 4.542 4.170 0.001 0.000 0.295 11 I C -0.796 174.951 176.117 -0.617 0.000 1.078 11 I CA -1.071 59.937 61.300 -0.488 0.000 1.048 11 I CB 1.984 39.854 38.000 -0.215 0.000 1.239 11 I HN 0.587 nan 8.210 nan 0.000 0.421 12 K N 4.409 124.709 120.400 -0.166 0.000 2.183 12 K HA 0.619 4.940 4.320 0.001 0.000 0.274 12 K C -1.275 175.390 176.600 0.108 0.000 1.009 12 K CA -0.408 55.872 56.287 -0.012 0.000 0.888 12 K CB 1.359 33.955 32.500 0.159 0.000 1.078 12 K HN 0.389 nan 8.250 nan 0.000 0.459 13 V N 5.574 125.541 119.914 0.088 0.000 2.270 13 V HA 0.167 4.288 4.120 0.001 0.000 0.263 13 V C -0.543 175.482 176.094 -0.115 0.000 1.066 13 V CA -0.924 61.392 62.300 0.026 0.000 0.857 13 V CB 0.381 32.248 31.823 0.073 0.000 1.099 13 V HN 0.758 nan 8.190 nan 0.000 0.476 14 N N 3.843 122.436 118.700 -0.179 0.000 2.414 14 N HA 0.394 5.134 4.740 0.001 0.000 0.256 14 N C -0.694 174.622 175.510 -0.324 0.000 1.029 14 N CA -0.182 52.751 53.050 -0.196 0.000 0.948 14 N CB 2.441 40.851 38.487 -0.128 0.000 1.102 14 N HN 0.364 nan 8.380 nan 0.000 0.496 15 V N 1.739 121.432 119.914 -0.368 0.000 2.409 15 V HA 0.445 4.566 4.120 0.001 0.000 0.291 15 V C 0.555 176.451 176.094 -0.329 0.000 1.020 15 V CA -0.696 61.291 62.300 -0.522 0.000 0.848 15 V CB 1.319 32.715 31.823 -0.710 0.000 0.990 15 V HN 0.704 nan 8.190 nan 0.000 0.430 16 T N 2.283 116.669 114.554 -0.280 0.000 2.910 16 T HA 0.814 5.164 4.350 0.001 0.000 0.287 16 T C -0.888 173.713 174.700 -0.166 0.000 1.050 16 T CA -0.838 61.153 62.100 -0.182 0.000 1.011 16 T CB 1.989 70.781 68.868 -0.127 0.000 1.195 16 T HN 0.277 nan 8.240 nan 0.000 0.540 17 L N 1.588 122.742 121.223 -0.115 0.000 2.296 17 L HA 0.532 4.872 4.340 0.001 0.000 0.286 17 L C -0.692 176.140 176.870 -0.063 0.000 1.023 17 L CA -0.199 54.588 54.840 -0.088 0.000 0.812 17 L CB 1.106 43.121 42.059 -0.073 0.000 1.223 17 L HN 0.654 nan 8.230 nan 0.000 0.421 18 E N 4.890 125.061 120.200 -0.049 0.000 2.216 18 E HA 0.316 4.667 4.350 0.001 0.000 0.260 18 E C -0.554 176.033 176.600 -0.022 0.000 0.880 18 E CA -0.478 55.902 56.400 -0.033 0.000 0.765 18 E CB 1.284 30.967 29.700 -0.029 0.000 1.174 18 E HN 0.537 nan 8.360 nan 0.000 0.417 19 N N 2.110 120.799 118.700 -0.019 0.000 2.721 19 N HA -0.256 4.484 4.740 0.001 0.000 0.249 19 N C 0.847 176.350 175.510 -0.013 0.000 1.072 19 N CA 1.347 54.389 53.050 -0.013 0.000 0.710 19 N CB -1.103 37.379 38.487 -0.008 0.000 0.993 19 N HN 0.994 nan 8.380 nan 0.000 0.547 20 G N -1.641 107.148 108.800 -0.019 0.000 2.179 20 G HA2 -0.307 3.653 3.960 0.001 0.000 0.260 20 G HA3 -0.307 3.653 3.960 0.001 0.000 0.260 20 G C -0.245 174.645 174.900 -0.018 0.000 0.977 20 G CA 0.698 45.787 45.100 -0.019 0.000 0.641 20 G HN 0.442 nan 8.290 nan 0.000 0.533 21 E N 0.655 120.846 120.200 -0.016 0.000 2.256 21 E HA 0.525 4.876 4.350 0.001 0.000 0.267 21 E C -2.580 174.006 176.600 -0.024 0.000 0.892 21 E CA -2.098 54.298 56.400 -0.007 0.000 0.775 21 E CB 2.200 31.907 29.700 0.012 0.000 1.207 21 E HN 0.129 nan 8.360 nan 0.000 0.420 22 P HA 0.147 nan 4.420 nan 0.000 0.271 22 P C -0.483 176.779 177.300 -0.064 0.000 1.218 22 P CA -0.275 62.758 63.100 -0.112 0.000 0.780 22 P CB 0.686 32.288 31.700 -0.164 0.000 0.901 23 V N 3.570 123.384 119.914 -0.167 0.000 2.638 23 V HA 0.404 4.524 4.120 0.001 0.000 0.306 23 V C -0.429 175.536 176.094 -0.214 0.000 1.052 23 V CA -0.404 61.859 62.300 -0.062 0.000 0.885 23 V CB 1.386 33.183 31.823 -0.043 0.000 0.999 23 V HN 0.348 nan 8.190 nan 0.000 0.424 24 F N 4.831 124.688 119.950 -0.154 0.000 2.427 24 F HA 0.694 5.220 4.527 -0.000 0.000 0.346 24 F C 0.028 175.574 175.800 -0.423 0.000 1.120 24 F CA -0.442 57.358 58.000 -0.333 0.000 1.033 24 F CB 1.583 40.382 39.000 -0.335 0.000 1.126 24 F HN 0.230 nan 8.300 nan 0.000 0.462 25 I N 3.832 124.182 120.570 -0.366 0.000 2.499 25 I HA 0.303 4.473 4.170 0.001 0.000 0.288 25 I C -1.327 174.593 176.117 -0.329 0.000 1.048 25 I CA -0.711 60.440 61.300 -0.249 0.000 1.062 25 I CB 1.633 39.568 38.000 -0.109 0.000 1.238 25 I HN 0.403 nan 8.210 nan 0.000 0.426 26 Y N 3.743 124.099 120.300 0.094 0.000 2.331 26 Y HA 0.615 5.164 4.550 -0.000 0.000 0.338 26 Y C 0.497 176.447 175.900 0.083 0.000 0.992 26 Y CA -0.826 57.336 58.100 0.102 0.000 1.121 26 Y CB 1.956 40.498 38.460 0.136 0.000 1.184 26 Y HN 0.487 nan 8.280 nan 0.000 0.469 27 T N -0.981 113.696 114.554 0.206 0.000 2.893 27 T HA 0.463 4.813 4.350 0.001 0.000 0.291 27 T C -0.564 174.240 174.700 0.173 0.000 1.028 27 T CA -1.095 61.099 62.100 0.156 0.000 0.995 27 T CB 1.883 70.821 68.868 0.117 0.000 1.051 27 T HN 0.545 nan 8.240 nan 0.000 0.470 28 D N 1.488 121.983 120.400 0.158 0.000 2.398 28 D HA 0.392 5.032 4.640 0.001 0.000 0.264 28 D C 1.606 178.052 176.300 0.243 0.000 1.263 28 D CA -0.283 53.830 54.000 0.189 0.000 1.037 28 D CB 0.098 40.976 40.800 0.130 0.000 1.101 28 D HN 0.657 nan 8.370 nan 0.000 0.551 29 A N -0.552 122.413 122.820 0.242 0.000 2.067 29 A HA -0.142 4.179 4.320 0.001 0.000 0.219 29 A C 1.320 178.931 177.584 0.044 0.000 1.158 29 A CA 1.226 53.336 52.037 0.122 0.000 0.661 29 A CB -1.027 17.925 19.000 -0.080 0.000 0.801 29 A HN 0.745 nan 8.150 nan 0.000 0.452 30 N N -2.113 116.619 118.700 0.053 0.000 2.328 30 N HA 0.365 5.105 4.740 0.001 0.000 0.247 30 N C 0.745 176.283 175.510 0.046 0.000 1.165 30 N CA 0.347 53.416 53.050 0.032 0.000 0.873 30 N CB 0.534 39.031 38.487 0.016 0.000 1.125 30 N HN 0.425 nan 8.380 nan 0.000 0.513 31 G N 1.045 109.888 108.800 0.072 0.000 2.157 31 G HA2 -0.336 3.625 3.960 0.001 0.000 0.248 31 G HA3 -0.336 3.625 3.960 0.001 0.000 0.248 31 G C -0.175 174.763 174.900 0.063 0.000 0.979 31 G CA -0.146 44.994 45.100 0.067 0.000 0.650 31 G HN 0.557 nan 8.290 nan 0.000 0.529 32 Q N 0.602 120.443 119.800 0.068 0.000 2.296 32 Q HA 0.499 4.840 4.340 0.001 0.000 0.262 32 Q C 0.785 176.833 176.000 0.079 0.000 0.981 32 Q CA -0.534 55.307 55.803 0.063 0.000 0.905 32 Q CB 0.946 29.718 28.738 0.056 0.000 1.186 32 Q HN 0.275 nan 8.270 nan 0.000 0.399 33 V N 4.337 124.294 119.914 0.072 0.000 2.617 33 V HA -0.093 4.028 4.120 0.001 0.000 0.304 33 V C 0.137 176.290 176.094 0.097 0.000 1.040 33 V CA -0.384 61.969 62.300 0.088 0.000 1.149 33 V CB 0.019 31.884 31.823 0.071 0.000 0.914 33 V HN 0.893 nan 8.190 nan 0.000 0.487 34 C N 6.045 125.424 119.300 0.133 0.000 2.585 34 C HA 0.321 4.782 4.460 0.001 0.000 0.406 34 C C 0.516 175.560 174.990 0.089 0.000 1.312 34 C CA -0.654 58.432 59.018 0.114 0.000 1.924 34 C CB -0.612 27.212 27.740 0.139 0.000 2.578 34 C HN 0.859 nan 8.230 nan 0.000 0.580 35 Q N 2.669 122.504 119.800 0.059 0.000 2.381 35 Q HA 0.533 4.873 4.340 0.001 0.000 0.263 35 Q C 0.548 176.561 176.000 0.022 0.000 1.030 35 Q CA 0.140 55.967 55.803 0.041 0.000 0.772 35 Q CB 1.641 30.401 28.738 0.036 0.000 1.232 35 Q HN 1.142 nan 8.270 nan 0.000 0.476 36 G N 2.257 111.061 108.800 0.007 0.000 2.499 36 G HA2 -0.171 3.789 3.960 0.001 0.000 0.232 36 G HA3 -0.171 3.789 3.960 0.001 0.000 0.232 36 G C -0.545 174.341 174.900 -0.023 0.000 1.251 36 G CA -0.489 44.605 45.100 -0.011 0.000 0.917 36 G HN 0.845 nan 8.290 nan 0.000 0.580 37 A N -0.297 122.514 122.820 -0.015 0.000 2.340 37 A HA 0.698 5.019 4.320 0.001 0.000 0.268 37 A C 0.547 178.138 177.584 0.011 0.000 1.100 37 A CA -0.068 51.961 52.037 -0.014 0.000 0.803 37 A CB 0.224 19.220 19.000 -0.007 0.000 1.043 37 A HN 1.042 nan 8.150 nan 0.000 0.488 38 I N 1.445 122.034 120.570 0.031 0.000 2.396 38 I HA 0.239 4.409 4.170 0.001 0.000 0.292 38 I C 0.040 176.187 176.117 0.051 0.000 0.999 38 I CA -0.002 61.329 61.300 0.053 0.000 1.310 38 I CB 1.567 39.623 38.000 0.094 0.000 1.404 38 I HN 0.564 nan 8.210 nan 0.000 0.496 39 T N 5.681 120.258 114.554 0.040 0.000 2.794 39 T HA 0.422 4.772 4.350 0.001 0.000 0.280 39 T C -0.241 174.479 174.700 0.034 0.000 0.987 39 T CA -0.476 61.645 62.100 0.034 0.000 0.993 39 T CB 1.809 70.692 68.868 0.025 0.000 0.939 39 T HN 0.197 nan 8.240 nan 0.000 0.449 40 V N 3.867 123.802 119.914 0.034 0.000 2.350 40 V HA 0.305 4.426 4.120 0.001 0.000 0.285 40 V C 1.349 177.456 176.094 0.021 0.000 1.014 40 V CA -0.603 61.714 62.300 0.028 0.000 0.831 40 V CB 1.157 33.000 31.823 0.033 0.000 1.000 40 V HN 1.151 nan 8.190 nan 0.000 0.433 41 T N 0.942 115.507 114.554 0.017 0.000 3.086 41 T HA 0.254 4.604 4.350 0.001 0.000 0.250 41 T C 0.330 175.037 174.700 0.011 0.000 1.074 41 T CA 0.056 62.164 62.100 0.014 0.000 0.988 41 T CB 0.032 68.907 68.868 0.013 0.000 0.988 41 T HN 0.742 nan 8.240 nan 0.000 0.530 42 Q N -0.206 119.601 119.800 0.011 0.000 2.630 42 Q HA 0.704 5.045 4.340 0.001 0.000 0.295 42 Q C -1.277 174.727 176.000 0.007 0.000 0.944 42 Q CA -1.509 54.299 55.803 0.008 0.000 0.766 42 Q CB 1.193 29.935 28.738 0.008 0.000 1.471 42 Q HN 0.099 nan 8.270 nan 0.000 0.416 43 A N 0.117 122.940 122.820 0.004 0.000 2.561 43 A HA 0.577 4.897 4.320 0.001 0.000 0.234 43 A C 0.458 178.044 177.584 0.004 0.000 1.055 43 A CA 1.222 53.260 52.037 0.002 0.000 0.756 43 A CB -0.390 18.610 19.000 0.000 0.000 0.986 43 A HN 1.022 nan 8.150 nan 0.000 0.505 44 G N -0.104 108.699 108.800 0.004 0.000 2.342 44 G HA2 0.646 4.606 3.960 0.001 0.000 0.297 44 G HA3 0.646 4.606 3.960 0.001 0.000 0.297 44 G C -0.703 174.200 174.900 0.005 0.000 1.313 44 G CA 0.159 45.263 45.100 0.006 0.000 0.830 44 G HN 1.643 nan 8.290 nan 0.000 0.506 45 T N -1.883 112.675 114.554 0.007 0.000 2.893 45 T HA 0.747 5.098 4.350 0.001 0.000 0.291 45 T C -0.813 173.883 174.700 -0.007 0.000 1.028 45 T CA -0.633 61.469 62.100 0.004 0.000 0.995 45 T CB 1.836 70.710 68.868 0.011 0.000 1.051 45 T HN 0.630 nan 8.240 nan 0.000 0.470 46 I N 2.093 122.650 120.570 -0.021 0.000 2.410 46 I HA 0.374 4.544 4.170 0.001 0.000 0.286 46 I C -0.013 176.009 176.117 -0.157 0.000 1.009 46 I CA -0.604 60.631 61.300 -0.108 0.000 1.111 46 I CB 2.131 40.079 38.000 -0.086 0.000 1.262 46 I HN 0.665 nan 8.210 nan 0.000 0.443 47 T N 5.250 119.675 114.554 -0.214 0.000 2.767 47 T HA 0.483 4.833 4.350 0.001 0.000 0.284 47 T C -0.868 173.570 174.700 -0.436 0.000 0.973 47 T CA -0.272 61.738 62.100 -0.149 0.000 0.996 47 T CB 0.374 69.265 68.868 0.038 0.000 0.927 47 T HN 0.164 nan 8.240 nan 0.000 0.456 48 Y N 2.450 122.680 120.300 -0.117 0.000 2.335 48 Y HA 0.570 5.120 4.550 0.000 0.000 0.338 48 Y C -0.244 175.629 175.900 -0.045 0.000 0.977 48 Y CA -1.233 56.775 58.100 -0.153 0.000 1.114 48 Y CB 1.335 39.761 38.460 -0.057 0.000 1.182 48 Y HN 0.416 nan 8.280 nan 0.000 0.463 49 L N 5.419 126.644 121.223 0.003 0.000 2.287 49 L HA 0.539 4.880 4.340 0.001 0.000 0.287 49 L C -1.327 175.654 176.870 0.185 0.000 1.022 49 L CA -0.908 54.034 54.840 0.170 0.000 0.814 49 L CB 0.978 43.163 42.059 0.210 0.000 1.217 49 L HN 0.595 nan 8.230 nan 0.000 0.420 50 L N 5.456 126.778 121.223 0.164 0.000 2.313 50 L HA 0.394 4.734 4.340 0.001 0.000 0.282 50 L C -0.522 176.300 176.870 -0.080 0.000 1.092 50 L CA 0.407 55.181 54.840 -0.110 0.000 0.831 50 L CB 0.316 42.047 42.059 -0.547 0.000 1.159 50 L HN 0.839 nan 8.230 nan 0.000 0.442 51 N N 3.027 121.673 118.700 -0.091 0.000 2.626 51 N HA 0.190 4.930 4.740 0.001 0.000 0.242 51 N C -1.431 173.995 175.510 -0.141 0.000 1.005 51 N CA -0.483 52.520 53.050 -0.079 0.000 0.905 51 N CB 0.588 39.054 38.487 -0.034 0.000 1.128 51 N HN 0.551 nan 8.380 nan 0.000 0.512 52 D N 2.081 122.393 120.400 -0.148 0.000 2.428 52 D HA 0.176 4.816 4.640 0.001 0.000 0.221 52 D C -0.021 176.199 176.300 -0.135 0.000 1.123 52 D CA -0.117 53.778 54.000 -0.175 0.000 0.869 52 D CB 0.846 41.540 40.800 -0.176 0.000 1.032 52 D HN 0.385 nan 8.370 nan 0.000 0.506 53 Q N 1.960 121.674 119.800 -0.144 0.000 2.246 53 Q HA 0.034 4.375 4.340 0.001 0.000 0.202 53 Q C 1.413 177.347 176.000 -0.110 0.000 0.883 53 Q CA 0.209 55.946 55.803 -0.111 0.000 0.952 53 Q CB 0.472 29.148 28.738 -0.103 0.000 1.078 53 Q HN 0.634 nan 8.270 nan 0.000 0.493 54 T N -2.711 111.765 114.554 -0.129 0.000 3.067 54 T HA 0.067 4.418 4.350 0.001 0.000 0.261 54 T C 1.303 175.955 174.700 -0.081 0.000 1.110 54 T CA 0.014 62.046 62.100 -0.113 0.000 1.113 54 T CB 0.045 68.834 68.868 -0.132 0.000 0.917 54 T HN 0.325 nan 8.240 nan 0.000 0.499 55 L N -1.299 119.879 121.223 -0.074 0.000 5.051 55 L HA -0.199 4.142 4.340 0.001 0.000 0.432 55 L C 0.748 177.587 176.870 -0.051 0.000 1.055 55 L CA 1.177 55.984 54.840 -0.056 0.000 1.095 55 L CB -1.379 40.653 42.059 -0.045 0.000 1.957 55 L HN 0.350 nan 8.230 nan 0.000 0.727 56 K N 0.869 121.232 120.400 -0.061 0.000 2.410 56 K HA 0.286 4.606 4.320 0.001 0.000 0.200 56 K C 1.310 177.880 176.600 -0.049 0.000 1.023 56 K CA 0.855 57.112 56.287 -0.050 0.000 1.149 56 K CB 0.473 32.942 32.500 -0.052 0.000 0.859 56 K HN 0.484 nan 8.250 nan 0.000 0.514 57 G N 2.391 111.157 108.800 -0.057 0.000 2.314 57 G HA2 -0.259 3.701 3.960 0.001 0.000 0.292 57 G HA3 -0.259 3.701 3.960 0.001 0.000 0.292 57 G C -0.012 174.851 174.900 -0.061 0.000 1.059 57 G CA -0.070 44.999 45.100 -0.052 0.000 0.982 57 G HN 0.256 nan 8.290 nan 0.000 0.505 58 L N -0.575 120.592 121.223 -0.093 0.000 2.416 58 L HA 0.463 4.804 4.340 0.001 0.000 0.272 58 L C 0.825 177.611 176.870 -0.140 0.000 1.161 58 L CA 0.319 55.091 54.840 -0.113 0.000 0.845 58 L CB 0.709 42.669 42.059 -0.164 0.000 1.119 58 L HN 0.206 nan 8.230 nan 0.000 0.464 59 K N 2.950 123.285 120.400 -0.109 0.000 2.501 59 K HA 0.418 4.738 4.320 0.001 0.000 0.252 59 K C -1.233 175.349 176.600 -0.030 0.000 0.934 59 K CA -0.866 55.359 56.287 -0.104 0.000 0.797 59 K CB 2.133 34.624 32.500 -0.015 0.000 1.270 59 K HN 0.079 nan 8.250 nan 0.000 0.431 60 F N 1.869 121.863 119.950 0.074 0.000 2.602 60 F HA -0.068 4.459 4.527 0.000 0.000 0.385 60 F C 1.588 177.442 175.800 0.090 0.000 1.063 60 F CA -0.139 57.925 58.000 0.106 0.000 1.233 60 F CB 0.363 39.436 39.000 0.122 0.000 1.067 60 F HN 0.357 nan 8.300 nan 0.000 0.564 61 V N 0.433 120.531 119.914 0.307 0.000 3.477 61 V HA 0.781 4.902 4.120 0.001 0.000 0.297 61 V C 0.679 176.863 176.094 0.150 0.000 1.433 61 V CA 0.528 62.939 62.300 0.186 0.000 1.052 61 V CB 0.005 31.907 31.823 0.130 0.000 0.895 61 V HN 1.029 nan 8.190 nan 0.000 0.438 62 G N -0.491 108.410 108.800 0.168 0.000 2.343 62 G HA2 0.423 4.383 3.960 0.001 0.000 0.289 62 G HA3 0.423 4.383 3.960 0.001 0.000 0.289 62 G C -1.771 173.154 174.900 0.042 0.000 1.295 62 G CA 0.043 45.190 45.100 0.079 0.000 0.869 62 G HN 0.535 nan 8.290 nan 0.000 0.522 63 V N 0.379 120.278 119.914 -0.025 0.000 2.531 63 V HA 0.772 4.892 4.120 0.001 0.000 0.301 63 V C 0.763 176.846 176.094 -0.020 0.000 1.034 63 V CA 0.108 62.315 62.300 -0.154 0.000 0.865 63 V CB 1.512 33.142 31.823 -0.322 0.000 0.995 63 V HN 1.485 nan 8.190 nan 0.000 0.424 64 G N 3.316 112.041 108.800 -0.125 0.000 2.356 64 G HA2 0.720 4.680 3.960 0.001 0.000 0.322 64 G HA3 0.720 4.680 3.960 0.001 0.000 0.322 64 G C -1.313 173.521 174.900 -0.110 0.000 1.125 64 G CA -0.255 44.830 45.100 -0.025 0.000 0.885 64 G HN 0.428 nan 8.290 nan 0.000 0.467 65 F N 1.230 121.110 119.950 -0.117 0.000 2.565 65 F HA 0.295 4.823 4.527 0.001 0.000 0.313 65 F C 0.892 176.610 175.800 -0.136 0.000 1.091 65 F CA -0.861 57.069 58.000 -0.117 0.000 0.915 65 F CB 2.696 41.601 39.000 -0.159 0.000 1.208 65 F HN 0.248 nan 8.300 nan 0.000 0.453 66 V N 0.405 120.352 119.914 0.055 0.000 2.788 66 V HA -0.086 4.034 4.120 0.001 0.000 0.251 66 V C 1.217 177.290 176.094 -0.034 0.000 1.068 66 V CA 1.744 64.039 62.300 -0.008 0.000 1.090 66 V CB -0.213 31.596 31.823 -0.023 0.000 0.710 66 V HN 0.850 nan 8.190 nan 0.000 0.467 67 T N -1.997 112.556 114.554 -0.001 0.000 3.350 67 T HA 0.270 4.620 4.350 0.001 0.000 0.246 67 T C -1.194 173.387 174.700 -0.199 0.000 1.284 67 T CA -1.263 60.796 62.100 -0.068 0.000 1.329 67 T CB 0.793 69.661 68.868 -0.001 0.000 1.033 67 T HN 0.300 nan 8.240 nan 0.000 0.632 68 P HA -0.010 nan 4.420 nan 0.000 0.228 68 P C 0.073 176.921 177.300 -0.754 0.000 1.151 68 P CA 0.481 63.157 63.100 -0.707 0.000 0.770 68 P CB -0.252 30.936 31.700 -0.854 0.000 0.786 69 F N 0.598 120.491 119.950 -0.095 0.000 2.772 69 F HA 0.152 4.679 4.527 0.001 0.000 0.302 69 F C 1.355 177.114 175.800 -0.068 0.000 1.136 69 F CA -1.019 56.928 58.000 -0.088 0.000 1.322 69 F CB -0.702 38.263 39.000 -0.058 0.000 0.967 69 F HN -0.087 nan 8.300 nan 0.000 0.513 70 D N -0.635 119.766 120.400 0.001 0.000 2.347 70 D HA 0.103 4.743 4.640 0.001 0.000 0.213 70 D C 1.995 178.298 176.300 0.005 0.000 0.985 70 D CA 1.047 55.056 54.000 0.015 0.000 0.879 70 D CB -0.046 40.759 40.800 0.008 0.000 0.919 70 D HN 0.335 nan 8.370 nan 0.000 0.526 71 G N -0.048 108.738 108.800 -0.022 0.000 2.175 71 G HA2 -0.258 3.703 3.960 0.001 0.000 0.244 71 G HA3 -0.258 3.703 3.960 0.001 0.000 0.244 71 G C 0.793 175.674 174.900 -0.032 0.000 0.982 71 G CA 0.377 45.465 45.100 -0.021 0.000 0.641 71 G HN 0.291 nan 8.290 nan 0.000 0.527 72 I N 0.863 121.411 120.570 -0.037 0.000 2.404 72 I HA 0.230 4.401 4.170 0.001 0.000 0.231 72 I C 1.670 177.764 176.117 -0.039 0.000 1.064 72 I CA 0.287 61.580 61.300 -0.013 0.000 1.383 72 I CB -1.157 36.862 38.000 0.033 0.000 1.171 72 I HN 0.023 nan 8.210 nan 0.000 0.422 73 I N 2.857 123.383 120.570 -0.075 0.000 2.471 73 I HA 0.005 4.176 4.170 0.001 0.000 0.286 73 I C 0.955 176.949 176.117 -0.205 0.000 1.079 73 I CA 0.401 61.618 61.300 -0.137 0.000 1.398 73 I CB 0.282 38.181 38.000 -0.168 0.000 1.403 73 I HN 0.299 nan 8.210 nan 0.000 0.530 74 D N 4.704 125.022 120.400 -0.136 0.000 2.389 74 D HA 0.317 4.957 4.640 0.001 0.000 0.206 74 D C 0.434 176.664 176.300 -0.115 0.000 1.055 74 D CA 0.429 54.360 54.000 -0.116 0.000 0.856 74 D CB 1.239 41.999 40.800 -0.066 0.000 0.957 74 D HN 0.598 nan 8.370 nan 0.000 0.509 75 A N 0.293 123.040 122.820 -0.123 0.000 2.594 75 A HA 0.512 4.832 4.320 0.001 0.000 0.296 75 A C -1.412 176.115 177.584 -0.094 0.000 1.061 75 A CA -0.554 51.424 52.037 -0.097 0.000 0.689 75 A CB 1.500 20.467 19.000 -0.055 0.000 1.280 75 A HN -0.104 nan 8.150 nan 0.000 0.406 76 V N 1.303 121.169 119.914 -0.080 0.000 2.495 76 V HA 0.747 4.867 4.120 0.001 0.000 0.298 76 V C 0.126 176.205 176.094 -0.026 0.000 1.031 76 V CA -0.266 62.000 62.300 -0.057 0.000 0.871 76 V CB 1.866 33.656 31.823 -0.055 0.000 0.988 76 V HN 0.968 nan 8.190 nan 0.000 0.432 77 T N 5.869 120.417 114.554 -0.011 0.000 2.885 77 T HA 0.772 5.122 4.350 0.001 0.000 0.285 77 T C -0.669 174.045 174.700 0.024 0.000 1.019 77 T CA -0.256 61.850 62.100 0.010 0.000 1.010 77 T CB 1.132 70.008 68.868 0.013 0.000 1.022 77 T HN 0.445 nan 8.240 nan 0.000 0.466 78 I N 1.996 122.592 120.570 0.044 0.000 2.619 78 I HA 0.384 4.554 4.170 0.001 0.000 0.292 78 I C 0.292 176.461 176.117 0.087 0.000 1.100 78 I CA -1.095 60.250 61.300 0.076 0.000 1.043 78 I CB 2.373 40.426 38.000 0.089 0.000 1.239 78 I HN 0.626 nan 8.210 nan 0.000 0.420 79 S N 2.184 117.952 115.700 0.114 0.000 2.580 79 S HA 0.110 4.580 4.470 0.001 0.000 0.274 79 S C 1.260 175.916 174.600 0.094 0.000 1.329 79 S CA -0.061 58.199 58.200 0.100 0.000 1.036 79 S CB 1.562 64.827 63.200 0.110 0.000 0.919 79 S HN 0.840 nan 8.310 nan 0.000 0.515 80 S N 0.972 116.715 115.700 0.071 0.000 2.402 80 S HA -0.232 4.239 4.470 0.001 0.000 0.233 80 S C 1.151 175.788 174.600 0.062 0.000 1.030 80 S CA 1.383 59.620 58.200 0.060 0.000 1.003 80 S CB -0.882 62.345 63.200 0.046 0.000 0.813 80 S HN 0.931 nan 8.310 nan 0.000 0.477 81 D N 0.256 120.695 120.400 0.065 0.000 2.340 81 D HA 0.229 4.870 4.640 0.001 0.000 0.220 81 D C 1.422 177.761 176.300 0.065 0.000 1.039 81 D CA 0.590 54.623 54.000 0.055 0.000 0.866 81 D CB -0.779 40.048 40.800 0.045 0.000 0.913 81 D HN 0.651 nan 8.370 nan 0.000 0.523 82 G N 0.589 109.453 108.800 0.107 0.000 2.155 82 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 82 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 82 G C 0.990 175.978 174.900 0.146 0.000 0.983 82 G CA 0.657 45.845 45.100 0.148 0.000 0.676 82 G HN 0.278 nan 8.290 nan 0.000 0.528 83 M N -1.430 118.254 119.600 0.141 0.000 2.476 83 M HA 0.384 4.865 4.480 0.001 0.000 0.262 83 M C 0.675 177.163 176.300 0.313 0.000 1.111 83 M CA 0.979 56.351 55.300 0.119 0.000 1.127 83 M CB -0.365 32.280 32.600 0.076 0.000 1.376 83 M HN 0.230 nan 8.290 nan 0.000 0.465 84 L N -0.816 120.634 121.223 0.379 0.000 2.371 84 L HA 0.654 4.994 4.340 0.001 0.000 0.262 84 L C -0.616 176.409 176.870 0.259 0.000 1.006 84 L CA -0.803 54.254 54.840 0.361 0.000 0.818 84 L CB 2.217 44.404 42.059 0.212 0.000 1.354 84 L HN -0.120 nan 8.230 nan 0.000 0.415 85 V N -0.642 119.288 119.914 0.026 0.000 2.888 85 V HA 0.718 4.838 4.120 0.001 0.000 0.309 85 V C -0.990 175.120 176.094 0.027 0.000 1.114 85 V CA -0.746 61.501 62.300 -0.089 0.000 0.940 85 V CB 1.644 33.238 31.823 -0.381 0.000 1.021 85 V HN 0.761 nan 8.190 nan 0.000 0.426 86 Q N 2.991 122.812 119.800 0.034 0.000 2.394 86 Q HA 0.780 5.120 4.340 0.001 0.000 0.273 86 Q C -1.515 174.499 176.000 0.024 0.000 1.089 86 Q CA -0.780 55.057 55.803 0.058 0.000 0.812 86 Q CB 3.222 31.984 28.738 0.040 0.000 1.353 86 Q HN 0.744 nan 8.270 nan 0.000 0.438 87 L N 1.781 123.024 121.223 0.034 0.000 2.322 87 L HA 0.647 4.988 4.340 0.001 0.000 0.281 87 L C -0.807 176.054 176.870 -0.015 0.000 1.014 87 L CA -1.090 53.738 54.840 -0.021 0.000 0.815 87 L CB 1.587 43.617 42.059 -0.048 0.000 1.247 87 L HN 0.294 nan 8.230 nan 0.000 0.421 88 V N 0.917 120.811 119.914 -0.034 0.000 2.448 88 V HA 0.327 4.447 4.120 0.001 0.000 0.295 88 V C -0.693 175.380 176.094 -0.035 0.000 1.025 88 V CA -0.560 61.724 62.300 -0.026 0.000 0.859 88 V CB 1.983 33.791 31.823 -0.024 0.000 0.988 88 V HN 0.641 nan 8.190 nan 0.000 0.431 89 D N 4.054 124.441 120.400 -0.020 0.000 2.349 89 D HA 0.420 5.060 4.640 0.001 0.000 0.232 89 D C 0.220 176.511 176.300 -0.015 0.000 1.071 89 D CA -0.257 53.731 54.000 -0.020 0.000 0.832 89 D CB 1.711 42.508 40.800 -0.007 0.000 1.086 89 D HN 0.454 nan 8.370 nan 0.000 0.504 90 L N 3.130 124.341 121.223 -0.020 0.000 2.700 90 L HA 0.261 4.601 4.340 0.001 0.000 0.234 90 L C 0.293 177.156 176.870 -0.012 0.000 1.156 90 L CA -0.084 54.746 54.840 -0.015 0.000 0.946 90 L CB -0.114 41.934 42.059 -0.019 0.000 1.216 90 L HN 0.449 nan 8.230 nan 0.000 0.493 91 D N -1.335 119.059 120.400 -0.011 0.000 3.103 91 D HA 0.090 4.730 4.640 0.001 0.000 0.337 91 D C -0.124 176.174 176.300 -0.004 0.000 1.356 91 D CA -0.598 53.398 54.000 -0.008 0.000 0.951 91 D CB 0.710 41.505 40.800 -0.010 0.000 1.438 91 D HN -0.122 nan 8.370 nan 0.000 0.562 92 K N -0.717 119.681 120.400 -0.003 0.000 2.399 92 K HA 0.316 4.636 4.320 0.001 0.000 0.204 92 K C -0.054 176.546 176.600 0.002 0.000 1.023 92 K CA -0.342 55.945 56.287 0.000 0.000 1.127 92 K CB 0.133 32.634 32.500 0.000 0.000 0.856 92 K HN 0.225 nan 8.250 nan 0.000 0.514 93 T N 5.167 119.721 114.554 0.000 0.000 2.784 93 T HA 0.111 4.461 4.350 0.001 0.000 0.291 93 T C -2.250 172.454 174.700 0.007 0.000 0.942 93 T CA -0.877 61.225 62.100 0.002 0.000 1.161 93 T CB 0.314 69.182 68.868 0.000 0.000 0.885 93 T HN 0.208 nan 8.240 nan 0.000 0.534 94 P HA 0.689 nan 4.420 nan 0.000 0.281 94 P C 0.275 177.584 177.300 0.015 0.000 1.264 94 P CA -0.190 62.917 63.100 0.012 0.000 0.824 94 P CB 1.677 33.383 31.700 0.010 0.000 1.092 95 G N -0.304 108.507 108.800 0.018 0.000 2.334 95 G HA2 0.276 4.236 3.960 0.001 0.000 0.249 95 G HA3 0.276 4.236 3.960 0.001 0.000 0.249 95 G C -1.603 173.313 174.900 0.027 0.000 1.327 95 G CA -0.459 44.653 45.100 0.021 0.000 0.979 95 G HN 0.603 nan 8.290 nan 0.000 0.471 96 T N -0.051 114.521 114.554 0.031 0.000 2.912 96 T HA 0.744 5.095 4.350 0.001 0.000 0.299 96 T C -0.822 173.910 174.700 0.054 0.000 1.052 96 T CA 0.225 62.347 62.100 0.037 0.000 0.996 96 T CB 1.963 70.843 68.868 0.019 0.000 1.070 96 T HN 0.936 nan 8.240 nan 0.000 0.465 97 T N 1.864 116.467 114.554 0.083 0.000 2.883 97 T HA 0.729 5.079 4.350 0.001 0.000 0.301 97 T C -1.760 172.999 174.700 0.099 0.000 1.158 97 T CA -0.828 61.350 62.100 0.130 0.000 1.007 97 T CB 1.085 70.098 68.868 0.241 0.000 1.186 97 T HN 0.755 nan 8.240 nan 0.000 0.499 98 K N 1.765 122.196 120.400 0.051 0.000 2.443 98 K HA 0.852 5.172 4.320 0.001 0.000 0.251 98 K C -1.426 175.018 176.600 -0.259 0.000 0.972 98 K CA -0.952 55.258 56.287 -0.129 0.000 0.833 98 K CB 2.096 34.483 32.500 -0.189 0.000 1.317 98 K HN 0.586 nan 8.250 nan 0.000 0.441 99 F N -2.002 117.572 119.950 -0.626 0.000 2.693 99 F HA 0.438 4.966 4.527 0.002 0.000 0.309 99 F C -1.728 173.638 175.800 -0.723 0.000 1.129 99 F CA -0.990 56.443 58.000 -0.945 0.000 0.948 99 F CB 1.750 39.727 39.000 -1.704 0.000 1.315 99 F HN 0.494 nan 8.300 nan 0.000 0.447 100 Q N 1.408 120.915 119.800 -0.488 0.000 2.394 100 Q HA 0.542 4.882 4.340 0.001 0.000 0.273 100 Q C -1.683 174.085 176.000 -0.387 0.000 1.089 100 Q CA -0.980 54.566 55.803 -0.428 0.000 0.812 100 Q CB 2.978 31.559 28.738 -0.262 0.000 1.353 100 Q HN 0.601 nan 8.270 nan 0.000 0.438 101 F N 0.738 120.609 119.950 -0.133 0.000 2.429 101 F HA 0.258 4.785 4.527 -0.000 0.000 0.348 101 F C 0.119 175.939 175.800 0.034 0.000 1.109 101 F CA -0.415 57.580 58.000 -0.009 0.000 1.232 101 F CB 0.774 39.852 39.000 0.130 0.000 1.157 101 F HN 0.133 nan 8.300 nan 0.000 0.564 102 V N 5.010 125.094 119.914 0.283 0.000 2.409 102 V HA 0.546 4.667 4.120 0.001 0.000 0.291 102 V C -0.519 175.757 176.094 0.304 0.000 1.020 102 V CA -0.706 61.725 62.300 0.218 0.000 0.848 102 V CB 1.326 33.224 31.823 0.125 0.000 0.990 102 V HN 0.464 nan 8.190 nan 0.000 0.430 103 L N 3.786 125.155 121.223 0.243 0.000 2.388 103 L HA 0.707 5.047 4.340 0.001 0.000 0.264 103 L C 0.430 177.371 176.870 0.117 0.000 0.998 103 L CA -0.196 54.759 54.840 0.192 0.000 0.817 103 L CB 2.438 44.588 42.059 0.152 0.000 1.338 103 L HN 0.765 nan 8.230 nan 0.000 0.414 104 S N 0.926 116.676 115.700 0.084 0.000 2.645 104 S HA 0.773 5.243 4.470 0.001 0.000 0.266 104 S C -0.388 174.227 174.600 0.025 0.000 1.258 104 S CA -0.521 57.710 58.200 0.052 0.000 0.990 104 S CB 1.222 64.450 63.200 0.047 0.000 0.967 104 S HN 0.788 nan 8.310 nan 0.000 0.556 105 N N -2.169 116.541 118.700 0.017 0.000 2.494 105 N HA 0.420 5.161 4.740 0.001 0.000 0.270 105 N C -0.055 175.455 175.510 -0.000 0.000 1.285 105 N CA -0.391 52.658 53.050 -0.001 0.000 0.812 105 N CB 1.216 39.702 38.487 -0.003 0.000 1.557 105 N HN 0.567 nan 8.380 nan 0.000 0.487 106 T N -3.521 111.028 114.554 -0.009 0.000 3.107 106 T HA 0.297 4.647 4.350 0.001 0.000 0.249 106 T C 1.312 176.008 174.700 -0.006 0.000 1.096 106 T CA 0.359 62.456 62.100 -0.006 0.000 1.012 106 T CB -0.191 68.671 68.868 -0.010 0.000 0.977 106 T HN 0.618 nan 8.240 nan 0.000 0.527 107 A N 2.254 125.070 122.820 -0.007 0.000 1.935 107 A HA 0.346 4.667 4.320 0.001 0.000 0.214 107 A C 1.074 178.658 177.584 -0.001 0.000 1.178 107 A CA 0.753 52.786 52.037 -0.006 0.000 0.640 107 A CB -0.287 18.707 19.000 -0.010 0.000 0.825 107 A HN 0.747 nan 8.150 nan 0.000 0.447 108 N N -3.085 115.616 118.700 0.003 0.000 3.204 108 N HA 0.253 4.994 4.740 0.001 0.000 0.285 108 N C -0.038 175.479 175.510 0.011 0.000 1.536 108 N CA 0.280 53.334 53.050 0.007 0.000 0.832 108 N CB 0.173 38.664 38.487 0.007 0.000 1.645 108 N HN -0.068 nan 8.380 nan 0.000 0.586 109 T N -2.660 111.903 114.554 0.014 0.000 3.069 109 T HA 0.347 4.697 4.350 0.001 0.000 0.252 109 T C 0.110 174.823 174.700 0.022 0.000 1.053 109 T CA -0.112 61.998 62.100 0.017 0.000 0.964 109 T CB -0.390 68.487 68.868 0.015 0.000 1.005 109 T HN 0.227 nan 8.240 nan 0.000 0.532 110 L N 2.067 123.303 121.223 0.022 0.000 2.397 110 L HA 0.409 4.750 4.340 0.001 0.000 0.271 110 L C 0.382 177.273 176.870 0.036 0.000 1.148 110 L CA -0.393 54.464 54.840 0.027 0.000 0.825 110 L CB 0.316 42.390 42.059 0.025 0.000 1.117 110 L HN 0.233 nan 8.230 nan 0.000 0.456 111 L N 2.702 123.950 121.223 0.043 0.000 2.418 111 L HA 0.451 4.791 4.340 0.001 0.000 0.265 111 L C -0.301 176.611 176.870 0.069 0.000 1.143 111 L CA -0.769 54.106 54.840 0.058 0.000 0.809 111 L CB 1.268 43.364 42.059 0.061 0.000 1.124 111 L HN 0.254 nan 8.230 nan 0.000 0.456 112 V N 3.393 123.365 119.914 0.097 0.000 2.472 112 V HA 0.441 4.561 4.120 0.001 0.000 0.290 112 V C 0.037 176.219 176.094 0.147 0.000 1.037 112 V CA -0.524 61.853 62.300 0.130 0.000 0.908 112 V CB 1.700 33.618 31.823 0.158 0.000 0.985 112 V HN 0.466 nan 8.190 nan 0.000 0.454 113 L N 3.428 124.718 121.223 0.112 0.000 2.362 113 L HA 0.555 4.895 4.340 0.001 0.000 0.271 113 L C 0.373 177.203 176.870 -0.067 0.000 1.002 113 L CA -0.529 54.333 54.840 0.036 0.000 0.818 113 L CB 2.409 44.465 42.059 -0.006 0.000 1.298 113 L HN 0.761 nan 8.230 nan 0.000 0.420 114 S N 1.473 116.990 115.700 -0.305 0.000 2.549 114 S HA 0.223 4.693 4.470 0.001 0.000 0.279 114 S C -1.790 172.624 174.600 -0.311 0.000 1.321 114 S CA -0.957 56.795 58.200 -0.747 0.000 1.054 114 S CB 0.860 63.573 63.200 -0.811 0.000 0.899 114 S HN 0.506 nan 8.310 nan 0.000 0.497 115 P HA 0.091 nan 4.420 nan 0.000 0.219 115 P C -0.446 176.792 177.300 -0.104 0.000 1.154 115 P CA 0.852 63.898 63.100 -0.090 0.000 0.826 115 P CB -0.053 31.638 31.700 -0.015 0.000 0.795 116 D N 1.342 121.680 120.400 -0.103 0.000 2.280 116 D HA 0.299 4.940 4.640 0.001 0.000 0.236 116 D C -2.389 173.786 176.300 -0.209 0.000 1.082 116 D CA -1.856 52.080 54.000 -0.107 0.000 0.834 116 D CB 0.510 41.288 40.800 -0.037 0.000 1.100 116 D HN 0.075 nan 8.370 nan 0.000 0.486 117 P HA 0.034 nan 4.420 nan 0.000 0.268 117 P C -0.203 176.799 177.300 -0.497 0.000 1.204 117 P CA -0.255 62.604 63.100 -0.400 0.000 0.768 117 P CB 0.620 32.136 31.700 -0.306 0.000 0.842 118 Q N 2.441 121.723 119.800 -0.864 0.000 2.259 118 Q HA 0.365 4.706 4.340 0.001 0.000 0.249 118 Q C 0.020 175.584 176.000 -0.726 0.000 0.914 118 Q CA -0.236 55.030 55.803 -0.895 0.000 0.904 118 Q CB 1.008 28.938 28.738 -1.347 0.000 1.213 118 Q HN 0.381 nan 8.270 nan 0.000 0.428 119 I N 3.176 123.533 120.570 -0.356 0.000 2.404 119 I HA 0.441 4.612 4.170 0.001 0.000 0.293 119 I C 0.150 176.254 176.117 -0.021 0.000 0.992 119 I CA -0.672 60.532 61.300 -0.161 0.000 1.149 119 I CB 1.058 38.994 38.000 -0.106 0.000 1.315 119 I HN 0.474 nan 8.210 nan 0.000 0.446 120 I N 5.753 126.369 120.570 0.077 0.000 2.406 120 I HA 0.311 4.481 4.170 0.001 0.000 0.290 120 I C -0.307 175.853 176.117 0.072 0.000 0.999 120 I CA -0.449 60.922 61.300 0.118 0.000 1.124 120 I CB 1.451 39.570 38.000 0.199 0.000 1.289 120 I HN 0.529 nan 8.210 nan 0.000 0.441 121 N N 5.433 124.164 118.700 0.051 0.000 2.446 121 N HA 0.355 5.096 4.740 0.001 0.000 0.265 121 N C -0.590 174.942 175.510 0.035 0.000 0.975 121 N CA -0.913 52.158 53.050 0.035 0.000 0.928 121 N CB 1.442 39.942 38.487 0.022 0.000 1.160 121 N HN 0.292 nan 8.380 nan 0.000 0.495 122 R N 3.464 123.983 120.500 0.033 0.000 2.278 122 R HA 0.382 4.723 4.340 0.001 0.000 0.322 122 R C -2.716 173.595 176.300 0.019 0.000 1.058 122 R CA -2.168 53.948 56.100 0.027 0.000 0.991 122 R CB 0.121 30.437 30.300 0.027 0.000 1.140 122 R HN 0.444 nan 8.270 nan 0.000 0.518 123 P HA 0.011 nan 4.420 nan 0.000 0.272 123 P C -0.283 177.023 177.300 0.011 0.000 1.230 123 P CA -0.129 62.978 63.100 0.013 0.000 0.788 123 P CB 0.598 32.305 31.700 0.012 0.000 0.949 124 Q N 0.000 119.806 119.800 0.009 0.000 2.315 124 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 124 Q CA 0.000 55.808 55.803 0.008 0.000 1.022 124 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 124 Q HN 0.000 nan 8.270 nan 0.000 0.481