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 2sod_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGTIHF EAKGDTVVVT GSITGLTEGD HGFHVHQFGD DATA SEQUENCE NTQGcTSAGP HFNPLSKKHG GPKDEERHVG DLGNVTADKN GVAIVDIVDP DATA SEQUENCE LISLSGEYSI IGRTMVVHEK PDDLGRGGNE ESTKTGNAGS RLAcGVIGIA DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 1 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 2 T N -3.224 111.339 114.554 0.015 0.000 3.016 2 T HA 0.489 4.839 4.350 -0.000 0.000 0.271 2 T C 0.240 174.967 174.700 0.045 0.000 0.968 2 T CA 0.438 62.556 62.100 0.030 0.000 0.891 2 T CB 0.119 69.004 68.868 0.028 0.000 1.149 2 T HN 0.408 nan 8.240 nan 0.000 0.524 3 K N -0.072 120.352 120.400 0.041 0.000 2.562 3 K HA 0.735 5.055 4.320 -0.000 0.000 0.267 3 K C -1.942 174.683 176.600 0.042 0.000 0.938 3 K CA -0.540 55.784 56.287 0.062 0.000 0.840 3 K CB 2.364 34.903 32.500 0.065 0.000 1.390 3 K HN 0.287 nan 8.250 nan 0.000 0.428 4 A N 1.160 124.033 122.820 0.088 0.000 2.602 4 A HA 0.820 5.140 4.320 -0.000 0.000 0.290 4 A C -1.879 175.791 177.584 0.145 0.000 1.114 4 A CA -0.644 51.430 52.037 0.061 0.000 0.683 4 A CB 1.938 20.887 19.000 -0.085 0.000 1.281 4 A HN 0.395 nan 8.150 nan 0.000 0.416 5 V N -0.784 119.174 119.914 0.074 0.000 3.049 5 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 5 V C -1.386 174.783 176.094 0.125 0.000 1.148 5 V CA -0.082 62.205 62.300 -0.022 0.000 0.990 5 V CB 1.805 33.478 31.823 -0.249 0.000 1.039 5 V HN 1.985 nan 8.190 nan 0.000 0.430 6 C N 5.225 124.622 119.300 0.161 0.000 2.811 6 C HA 0.735 5.195 4.460 -0.000 0.000 0.352 6 C C -1.093 173.957 174.990 0.098 0.000 1.098 6 C CA -0.211 58.908 59.018 0.167 0.000 1.295 6 C CB 0.824 28.758 27.740 0.324 0.000 1.758 6 C HN 1.363 nan 8.230 nan 0.000 0.488 7 V N 8.818 128.770 119.914 0.064 0.000 2.293 7 V HA 0.456 4.576 4.120 -0.000 0.000 0.275 7 V C -0.669 175.448 176.094 0.038 0.000 1.021 7 V CA -0.404 61.925 62.300 0.048 0.000 0.815 7 V CB 1.094 32.938 31.823 0.035 0.000 1.025 7 V HN 0.842 nan 8.190 nan 0.000 0.448 8 L N 6.123 127.372 121.223 0.043 0.000 2.385 8 L HA 0.438 4.777 4.340 -0.000 0.000 0.285 8 L C 0.273 177.149 176.870 0.009 0.000 1.125 8 L CA 0.317 55.173 54.840 0.028 0.000 0.890 8 L CB 0.568 42.655 42.059 0.047 0.000 1.251 8 L HN 0.716 nan 8.230 nan 0.000 0.445 9 K N 2.081 122.482 120.400 0.001 0.000 2.118 9 K HA 0.802 5.121 4.320 -0.000 0.000 0.254 9 K C -0.222 176.370 176.600 -0.013 0.000 0.961 9 K CA -0.431 55.853 56.287 -0.004 0.000 0.876 9 K CB 1.994 34.495 32.500 0.000 0.000 1.077 9 K HN 0.542 nan 8.250 nan 0.000 0.440 10 G N 0.811 109.603 108.800 -0.013 0.000 2.684 10 G HA2 0.271 4.231 3.960 -0.000 0.000 0.290 10 G HA3 0.271 4.231 3.960 -0.000 0.000 0.290 10 G C -1.597 173.297 174.900 -0.010 0.000 1.425 10 G CA -0.538 44.552 45.100 -0.017 0.000 0.822 10 G HN 0.521 nan 8.290 nan 0.000 0.482 11 D N -0.294 120.101 120.400 -0.007 0.000 2.590 11 D HA 0.562 5.202 4.640 -0.000 0.000 0.280 11 D C 0.500 176.800 176.300 -0.001 0.000 1.197 11 D CA 0.392 54.391 54.000 -0.002 0.000 0.967 11 D CB 0.226 41.027 40.800 0.000 0.000 0.987 11 D HN 0.893 nan 8.370 nan 0.000 0.508 12 G N 1.584 110.382 108.800 -0.003 0.000 2.321 12 G HA2 0.213 4.173 3.960 -0.000 0.000 0.296 12 G HA3 0.213 4.173 3.960 -0.000 0.000 0.296 12 G C -2.592 172.303 174.900 -0.008 0.000 1.287 12 G CA -0.811 44.287 45.100 -0.004 0.000 0.846 12 G HN 0.011 nan 8.290 nan 0.000 0.508 13 P HA 0.264 nan 4.420 nan 0.000 0.261 13 P C 0.423 177.710 177.300 -0.021 0.000 1.352 13 P CA -0.165 62.927 63.100 -0.013 0.000 0.891 13 P CB 0.609 32.303 31.700 -0.011 0.000 1.383 14 V N 1.669 121.567 119.914 -0.026 0.000 2.555 14 V HA 0.356 4.476 4.120 -0.000 0.000 0.286 14 V C -0.348 175.728 176.094 -0.031 0.000 1.044 14 V CA 0.371 62.647 62.300 -0.040 0.000 1.026 14 V CB 0.220 32.011 31.823 -0.054 0.000 0.981 14 V HN 0.334 nan 8.190 nan 0.000 0.480 15 Q N 5.211 124.990 119.800 -0.034 0.000 2.594 15 Q HA 0.800 5.139 4.340 -0.000 0.000 0.278 15 Q C -0.834 175.156 176.000 -0.017 0.000 0.961 15 Q CA -0.269 55.522 55.803 -0.020 0.000 0.844 15 Q CB 1.483 30.213 28.738 -0.012 0.000 1.475 15 Q HN 1.034 nan 8.270 nan 0.000 0.389 16 G N 0.009 108.809 108.800 0.000 0.000 2.619 16 G HA2 0.714 4.674 3.960 -0.000 0.000 0.305 16 G HA3 0.714 4.674 3.960 -0.000 0.000 0.305 16 G C -1.524 173.396 174.900 0.033 0.000 1.330 16 G CA -0.481 44.622 45.100 0.005 0.000 0.789 16 G HN 0.630 nan 8.290 nan 0.000 0.487 17 T N 0.433 115.016 114.554 0.048 0.000 3.011 17 T HA 0.518 4.868 4.350 -0.000 0.000 0.303 17 T C -0.849 173.933 174.700 0.136 0.000 0.997 17 T CA -0.143 62.018 62.100 0.101 0.000 1.007 17 T CB 1.164 70.109 68.868 0.129 0.000 1.017 17 T HN 1.067 nan 8.240 nan 0.000 0.443 18 I N 0.850 121.494 120.570 0.123 0.000 2.569 18 I HA 0.635 4.804 4.170 -0.000 0.000 0.296 18 I C -0.841 175.205 176.117 -0.118 0.000 1.028 18 I CA -0.392 60.913 61.300 0.008 0.000 1.082 18 I CB 1.580 39.565 38.000 -0.026 0.000 1.264 18 I HN 0.602 nan 8.210 nan 0.000 0.429 19 H N 5.694 124.563 119.070 -0.335 0.000 2.495 19 H HA 0.533 5.089 4.556 -0.000 0.000 0.348 19 H C -1.575 173.521 175.328 -0.388 0.000 1.113 19 H CA -0.372 55.546 56.048 -0.217 0.000 1.195 19 H CB 1.714 31.424 29.762 -0.086 0.000 1.521 19 H HN 0.510 nan 8.280 nan 0.000 0.509 20 F N 0.982 120.969 119.950 0.063 0.000 2.518 20 F HA 0.292 4.818 4.527 -0.000 0.000 0.323 20 F C 0.259 176.088 175.800 0.048 0.000 1.129 20 F CA -0.725 57.308 58.000 0.056 0.000 0.920 20 F CB 1.874 40.890 39.000 0.027 0.000 1.160 20 F HN 0.360 nan 8.300 nan 0.000 0.440 21 E N 1.696 122.018 120.200 0.204 0.000 2.218 21 E HA 0.643 4.992 4.350 -0.000 0.000 0.263 21 E C -1.075 175.593 176.600 0.113 0.000 0.879 21 E CA -0.926 55.555 56.400 0.134 0.000 0.762 21 E CB 1.983 31.740 29.700 0.097 0.000 1.166 21 E HN 0.738 nan 8.360 nan 0.000 0.415 22 A N 4.302 127.179 122.820 0.095 0.000 2.437 22 A HA 0.103 4.423 4.320 -0.000 0.000 0.303 22 A C 0.575 178.194 177.584 0.059 0.000 1.324 22 A CA -0.111 51.971 52.037 0.075 0.000 0.983 22 A CB -0.257 18.781 19.000 0.063 0.000 1.142 22 A HN 0.608 nan 8.150 nan 0.000 0.541 23 K N 2.488 122.922 120.400 0.056 0.000 2.537 23 K HA 0.505 4.825 4.320 -0.000 0.000 0.206 23 K C 0.476 177.098 176.600 0.038 0.000 1.041 23 K CA 0.299 56.612 56.287 0.044 0.000 1.090 23 K CB 0.206 32.731 32.500 0.042 0.000 0.833 23 K HN 0.808 nan 8.250 nan 0.000 0.493 24 G N 0.548 109.371 108.800 0.039 0.000 2.593 24 G HA2 0.044 4.004 3.960 -0.000 0.000 0.103 24 G HA3 0.044 4.004 3.960 -0.000 0.000 0.103 24 G C -1.580 173.341 174.900 0.034 0.000 1.103 24 G CA -0.405 44.714 45.100 0.032 0.000 1.109 24 G HN 0.093 nan 8.290 nan 0.000 0.516 25 D N 0.906 121.324 120.400 0.031 0.000 2.938 25 D HA 0.543 5.183 4.640 -0.000 0.000 0.369 25 D C -0.745 175.571 176.300 0.026 0.000 1.301 25 D CA 0.195 54.214 54.000 0.031 0.000 0.805 25 D CB 1.224 42.043 40.800 0.032 0.000 1.161 25 D HN 0.397 nan 8.370 nan 0.000 0.474 26 T N -0.442 114.133 114.554 0.036 0.000 3.097 26 T HA 0.342 4.692 4.350 -0.000 0.000 0.332 26 T C -1.732 173.004 174.700 0.060 0.000 1.269 26 T CA -0.593 61.532 62.100 0.042 0.000 1.076 26 T CB 1.641 70.529 68.868 0.034 0.000 1.209 26 T HN -0.122 nan 8.240 nan 0.000 0.474 27 V N 6.173 126.133 119.914 0.077 0.000 2.384 27 V HA 0.808 4.928 4.120 -0.000 0.000 0.287 27 V C -0.703 175.458 176.094 0.111 0.000 1.020 27 V CA -0.439 61.928 62.300 0.111 0.000 0.850 27 V CB 1.259 33.166 31.823 0.140 0.000 0.987 27 V HN 0.748 nan 8.190 nan 0.000 0.436 28 V N 6.288 126.261 119.914 0.098 0.000 2.406 28 V HA 0.545 4.664 4.120 -0.000 0.000 0.272 28 V C 0.240 176.369 176.094 0.058 0.000 1.043 28 V CA -0.474 61.865 62.300 0.066 0.000 0.915 28 V CB 1.078 32.928 31.823 0.045 0.000 0.988 28 V HN 0.852 nan 8.190 nan 0.000 0.466 29 V N 5.195 125.122 119.914 0.021 0.000 2.417 29 V HA 0.774 4.894 4.120 -0.000 0.000 0.291 29 V C 0.042 176.079 176.094 -0.095 0.000 1.024 29 V CA 0.287 62.528 62.300 -0.098 0.000 0.861 29 V CB 1.930 33.694 31.823 -0.098 0.000 0.985 29 V HN 1.090 nan 8.190 nan 0.000 0.436 30 T N 4.181 118.658 114.554 -0.130 0.000 2.924 30 T HA 1.003 5.352 4.350 -0.000 0.000 0.291 30 T C 0.080 174.713 174.700 -0.111 0.000 1.045 30 T CA -0.180 61.858 62.100 -0.103 0.000 1.015 30 T CB 1.639 70.470 68.868 -0.061 0.000 1.103 30 T HN 1.623 nan 8.240 nan 0.000 0.496 31 G N 0.672 109.405 108.800 -0.112 0.000 2.357 31 G HA2 0.442 4.402 3.960 -0.000 0.000 0.289 31 G HA3 0.442 4.402 3.960 -0.000 0.000 0.289 31 G C -1.098 173.738 174.900 -0.108 0.000 1.302 31 G CA -0.266 44.778 45.100 -0.094 0.000 0.936 31 G HN 1.399 nan 8.290 nan 0.000 0.513 32 S N -1.210 114.441 115.700 -0.082 0.000 2.595 32 S HA 0.869 5.339 4.470 -0.000 0.000 0.281 32 S C -0.531 174.028 174.600 -0.069 0.000 1.117 32 S CA -0.162 57.988 58.200 -0.084 0.000 0.873 32 S CB 2.056 65.214 63.200 -0.070 0.000 1.108 32 S HN 2.188 nan 8.310 nan 0.000 0.477 33 I N -0.493 120.029 120.570 -0.080 0.000 2.644 33 I HA 0.721 4.891 4.170 -0.000 0.000 0.291 33 I C -1.007 175.066 176.117 -0.073 0.000 1.180 33 I CA -0.612 60.646 61.300 -0.070 0.000 1.040 33 I CB 2.019 39.976 38.000 -0.072 0.000 1.255 33 I HN 0.870 nan 8.210 nan 0.000 0.422 34 T N 1.108 115.627 114.554 -0.059 0.000 2.912 34 T HA 0.824 5.173 4.350 -0.000 0.000 0.288 34 T C 0.644 175.307 174.700 -0.061 0.000 1.030 34 T CA 0.095 62.162 62.100 -0.055 0.000 1.020 34 T CB 1.703 70.548 68.868 -0.038 0.000 1.056 34 T HN 1.839 nan 8.240 nan 0.000 0.480 35 G N 0.997 109.761 108.800 -0.059 0.000 2.307 35 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.210 35 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.210 35 G C 0.632 175.486 174.900 -0.077 0.000 1.005 35 G CA 0.062 45.127 45.100 -0.058 0.000 0.634 35 G HN 0.751 nan 8.290 nan 0.000 0.496 36 L N -0.264 120.886 121.223 -0.123 0.000 1.981 36 L HA 0.029 4.369 4.340 -0.000 0.000 0.243 36 L C 2.294 179.127 176.870 -0.061 0.000 1.088 36 L CA 2.878 57.609 54.840 -0.181 0.000 0.849 36 L CB -0.704 41.213 42.059 -0.236 0.000 0.914 36 L HN 0.494 nan 8.230 nan 0.000 0.429 37 T N -4.166 110.413 114.554 0.042 0.000 3.993 37 T HA -0.022 4.327 4.350 -0.000 0.000 0.340 37 T C 0.486 175.258 174.700 0.120 0.000 0.865 37 T CA 0.334 62.506 62.100 0.120 0.000 1.246 37 T CB 0.244 69.233 68.868 0.202 0.000 0.970 37 T HN 0.752 nan 8.240 nan 0.000 0.524 38 E N -0.217 120.090 120.200 0.179 0.000 2.324 38 E HA 0.204 4.554 4.350 -0.000 0.000 0.279 38 E C 0.899 177.542 176.600 0.071 0.000 1.081 38 E CA 0.144 56.593 56.400 0.082 0.000 2.045 38 E CB -0.231 29.503 29.700 0.057 0.000 2.820 38 E HN 0.383 nan 8.360 nan 0.000 1.085 39 G N 1.341 110.177 108.800 0.060 0.000 2.504 39 G HA2 0.449 4.409 3.960 -0.000 0.000 0.288 39 G HA3 0.449 4.409 3.960 -0.000 0.000 0.288 39 G C -0.806 174.049 174.900 -0.075 0.000 1.182 39 G CA -0.072 45.010 45.100 -0.031 0.000 0.894 39 G HN 0.131 nan 8.290 nan 0.000 0.521 40 D N 0.093 120.407 120.400 -0.143 0.000 2.382 40 D HA 0.341 4.980 4.640 -0.000 0.000 0.245 40 D C 0.115 176.134 176.300 -0.468 0.000 1.120 40 D CA 0.525 54.450 54.000 -0.124 0.000 0.890 40 D CB 0.615 41.377 40.800 -0.063 0.000 1.201 40 D HN 0.257 nan 8.370 nan 0.000 0.433 41 H N -0.155 118.938 119.070 0.038 0.000 2.637 41 H HA 0.475 5.030 4.556 -0.000 0.000 0.363 41 H C 0.364 175.750 175.328 0.096 0.000 1.131 41 H CA -0.955 55.131 56.048 0.064 0.000 1.183 41 H CB 1.887 31.676 29.762 0.045 0.000 1.637 41 H HN 0.487 nan 8.280 nan 0.000 0.531 42 G N 1.432 110.356 108.800 0.208 0.000 2.398 42 G HA2 0.261 4.221 3.960 -0.000 0.000 0.246 42 G HA3 0.261 4.221 3.960 -0.000 0.000 0.246 42 G C -1.017 173.895 174.900 0.020 0.000 1.289 42 G CA -0.099 45.067 45.100 0.109 0.000 0.869 42 G HN 0.444 nan 8.290 nan 0.000 0.543 43 F N 2.913 122.700 119.950 -0.272 0.000 2.610 43 F HA 0.476 5.003 4.527 -0.000 0.000 0.355 43 F C -0.280 175.495 175.800 -0.041 0.000 1.140 43 F CA -0.798 57.108 58.000 -0.157 0.000 1.037 43 F CB 1.080 40.064 39.000 -0.026 0.000 1.287 43 F HN 0.620 nan 8.300 nan 0.000 0.457 44 H N 3.119 122.012 119.070 -0.294 0.000 2.894 44 H HA 0.485 5.040 4.556 -0.001 0.000 0.367 44 H C -1.307 173.959 175.328 -0.103 0.000 1.144 44 H CA -1.438 54.499 56.048 -0.184 0.000 1.180 44 H CB 2.379 32.097 29.762 -0.073 0.000 1.758 44 H HN 0.316 nan 8.280 nan 0.000 0.541 45 V N 3.781 123.760 119.914 0.107 0.000 2.368 45 V HA 0.157 4.277 4.120 -0.000 0.000 0.266 45 V C -0.384 175.900 176.094 0.316 0.000 1.045 45 V CA -0.186 62.193 62.300 0.133 0.000 0.899 45 V CB -0.168 31.685 31.823 0.050 0.000 1.006 45 V HN 0.811 nan 8.190 nan 0.000 0.470 46 H N 6.372 125.511 119.070 0.115 0.000 2.668 46 H HA 0.132 4.688 4.556 -0.000 0.000 0.303 46 H C 1.078 176.456 175.328 0.083 0.000 1.074 46 H CA 0.286 56.422 56.048 0.146 0.000 1.406 46 H CB 1.503 31.309 29.762 0.074 0.000 1.442 46 H HN 0.885 nan 8.280 nan 0.000 0.482 47 Q N 3.535 123.469 119.800 0.224 0.000 2.366 47 Q HA -0.202 4.138 4.340 -0.000 0.000 0.214 47 Q C -0.256 175.930 176.000 0.309 0.000 0.994 47 Q CA 1.509 57.476 55.803 0.274 0.000 0.909 47 Q CB -0.378 28.601 28.738 0.400 0.000 0.918 47 Q HN 0.460 nan 8.270 nan 0.000 0.436 48 F N -4.525 115.467 119.950 0.071 0.000 2.608 48 F HA 0.709 5.236 4.527 -0.000 0.000 0.309 48 F C 1.024 176.832 175.800 0.014 0.000 1.103 48 F CA -0.924 57.090 58.000 0.023 0.000 0.954 48 F CB 0.812 39.827 39.000 0.024 0.000 1.267 48 F HN -0.162 nan 8.300 nan 0.000 0.444 49 G N 0.586 109.555 108.800 0.282 0.000 2.596 49 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.223 49 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.223 49 G C -0.126 174.857 174.900 0.137 0.000 1.120 49 G CA 1.528 46.713 45.100 0.143 0.000 0.752 49 G HN 0.715 nan 8.290 nan 0.000 0.596 50 D N -0.994 119.538 120.400 0.221 0.000 2.896 50 D HA 0.164 4.804 4.640 -0.000 0.000 0.241 50 D C -0.109 176.268 176.300 0.129 0.000 1.188 50 D CA -0.547 53.530 54.000 0.128 0.000 0.879 50 D CB 0.832 41.677 40.800 0.076 0.000 1.553 50 D HN 0.107 nan 8.370 nan 0.000 0.515 51 N N 1.011 119.752 118.700 0.069 0.000 2.362 51 N HA -0.024 4.716 4.740 -0.000 0.000 0.211 51 N C 0.139 175.672 175.510 0.038 0.000 1.170 51 N CA 0.048 53.122 53.050 0.039 0.000 0.828 51 N CB 0.335 38.832 38.487 0.016 0.000 1.034 51 N HN 0.122 nan 8.380 nan 0.000 0.475 52 T N 2.297 116.883 114.554 0.054 0.000 3.162 52 T HA -0.007 4.342 4.350 -0.000 0.000 0.264 52 T C 0.760 175.487 174.700 0.044 0.000 0.959 52 T CA 0.265 62.392 62.100 0.044 0.000 1.118 52 T CB -0.589 68.309 68.868 0.049 0.000 0.979 52 T HN 0.563 nan 8.240 nan 0.000 0.679 53 Q N 1.638 121.457 119.800 0.032 0.000 2.345 53 Q HA -0.061 4.279 4.340 -0.000 0.000 0.282 53 Q C 0.291 176.305 176.000 0.023 0.000 1.071 53 Q CA 0.480 56.300 55.803 0.028 0.000 0.867 53 Q CB -1.927 26.832 28.738 0.034 0.000 1.146 53 Q HN 1.015 nan 8.270 nan 0.000 0.503 54 G N -0.429 108.381 108.800 0.017 0.000 2.525 54 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.248 54 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.248 54 G C 0.710 175.611 174.900 0.001 0.000 1.238 54 G CA -0.050 45.055 45.100 0.009 0.000 0.926 54 G HN 0.791 nan 8.290 nan 0.000 0.574 55 c N 1.449 120.044 118.600 -0.008 0.000 2.522 55 c HA 0.195 4.765 4.570 -0.000 0.000 0.271 55 c C 3.080 177.161 174.090 -0.015 0.000 1.425 55 c CA 1.977 58.289 56.329 -0.028 0.000 1.751 55 c CB -1.805 40.679 42.510 -0.044 0.000 1.775 55 c HN 0.961 nan 8.230 nan 0.000 0.557 56 T N -0.360 114.193 114.554 -0.002 0.000 2.821 56 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 56 T C 1.686 176.370 174.700 -0.026 0.000 1.046 56 T CA 1.850 63.952 62.100 0.003 0.000 1.139 56 T CB -0.450 68.425 68.868 0.013 0.000 0.871 56 T HN 0.563 nan 8.240 nan 0.000 0.454 57 S N 2.129 117.814 115.700 -0.025 0.000 2.481 57 S HA 0.302 4.772 4.470 -0.000 0.000 0.231 57 S C 2.431 176.902 174.600 -0.214 0.000 0.996 57 S CA 0.442 58.632 58.200 -0.016 0.000 0.942 57 S CB -0.510 62.731 63.200 0.068 0.000 0.768 57 S HN 0.681 nan 8.310 nan 0.000 0.520 58 A N 1.615 124.291 122.820 -0.240 0.000 2.067 58 A HA 0.426 4.746 4.320 -0.000 0.000 0.219 58 A C 1.662 178.778 177.584 -0.780 0.000 1.158 58 A CA 1.072 52.895 52.037 -0.358 0.000 0.661 58 A CB -1.192 17.765 19.000 -0.071 0.000 0.801 58 A HN 1.007 nan 8.150 nan 0.000 0.452 59 G N -0.700 107.714 108.800 -0.643 0.000 2.525 59 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.248 59 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.248 59 G C -2.143 172.579 174.900 -0.297 0.000 1.238 59 G CA 0.012 44.778 45.100 -0.557 0.000 0.926 59 G HN 0.540 nan 8.290 nan 0.000 0.574 60 P HA 0.298 nan 4.420 nan 0.000 0.221 60 P C -0.185 176.825 177.300 -0.484 0.000 1.854 60 P CA 0.245 63.093 63.100 -0.420 0.000 0.985 60 P CB -0.949 30.585 31.700 -0.276 0.000 1.711 61 H N -1.109 117.657 119.070 -0.507 0.000 4.350 61 H HA -0.176 4.380 4.556 -0.001 0.000 0.297 61 H C -0.671 174.568 175.328 -0.148 0.000 0.694 61 H CA -0.697 55.176 56.048 -0.291 0.000 0.832 61 H CB -1.093 28.484 29.762 -0.308 0.000 1.174 61 H HN 0.278 nan 8.280 nan 0.000 0.323 62 F N 5.055 125.015 119.950 0.016 0.000 2.471 62 F HA 0.212 4.739 4.527 -0.000 0.000 0.365 62 F C 0.068 175.872 175.800 0.005 0.000 1.095 62 F CA -0.044 57.967 58.000 0.019 0.000 1.174 62 F CB 0.340 39.379 39.000 0.065 0.000 1.105 62 F HN 0.501 nan 8.300 nan 0.000 0.535 63 N N 8.103 126.593 118.700 -0.350 0.000 2.844 63 N HA 0.256 4.996 4.740 -0.000 0.000 0.268 63 N C -1.835 173.499 175.510 -0.292 0.000 1.574 63 N CA -1.620 51.238 53.050 -0.320 0.000 0.838 63 N CB 0.724 39.072 38.487 -0.233 0.000 1.177 63 N HN 0.438 nan 8.380 nan 0.000 0.495 64 P HA -0.093 nan 4.420 nan 0.000 0.220 64 P C 0.418 177.659 177.300 -0.098 0.000 1.148 64 P CA 0.805 63.765 63.100 -0.233 0.000 0.803 64 P CB 0.318 31.850 31.700 -0.280 0.000 0.782 65 L N -0.341 120.848 121.223 -0.057 0.000 2.978 65 L HA 0.206 4.546 4.340 -0.000 0.000 0.239 65 L C 0.314 177.185 176.870 0.001 0.000 1.293 65 L CA -0.352 54.485 54.840 -0.005 0.000 1.085 65 L CB -1.475 40.608 42.059 0.041 0.000 1.432 65 L HN -0.146 nan 8.230 nan 0.000 0.512 66 S N 1.685 117.379 115.700 -0.010 0.000 3.523 66 S HA -0.192 4.278 4.470 -0.000 0.000 0.218 66 S C 0.785 175.405 174.600 0.033 0.000 0.645 66 S CA 0.995 59.199 58.200 0.007 0.000 1.390 66 S CB -0.846 62.354 63.200 0.000 0.000 1.199 66 S HN 0.478 nan 8.310 nan 0.000 0.375 67 K N 0.792 121.235 120.400 0.072 0.000 2.307 67 K HA 0.652 4.972 4.320 -0.000 0.000 0.239 67 K C -0.201 176.471 176.600 0.120 0.000 1.083 67 K CA -1.167 55.161 56.287 0.068 0.000 0.913 67 K CB 0.634 33.153 32.500 0.031 0.000 1.322 67 K HN 0.007 nan 8.250 nan 0.000 0.514 68 K N 0.463 120.872 120.400 0.014 0.000 2.139 68 K HA 0.286 4.606 4.320 -0.000 0.000 0.243 68 K C -0.612 175.776 176.600 -0.354 0.000 0.983 68 K CA -0.657 55.609 56.287 -0.035 0.000 0.890 68 K CB 0.564 33.054 32.500 -0.017 0.000 1.090 68 K HN 0.514 nan 8.250 nan 0.000 0.445 69 H N -0.772 117.972 119.070 -0.544 0.000 2.815 69 H HA 0.461 5.017 4.556 -0.000 0.000 0.350 69 H C 0.351 175.508 175.328 -0.285 0.000 1.080 69 H CA 1.386 57.056 56.048 -0.630 0.000 1.433 69 H CB 0.424 30.039 29.762 -0.246 0.000 1.432 69 H HN 0.649 nan 8.280 nan 0.000 0.592 70 G N 1.717 110.041 108.800 -0.793 0.000 2.677 70 G HA2 0.470 4.430 3.960 -0.000 0.000 0.283 70 G HA3 0.470 4.430 3.960 -0.000 0.000 0.283 70 G C -0.526 174.146 174.900 -0.381 0.000 1.221 70 G CA -0.356 44.506 45.100 -0.397 0.000 0.851 70 G HN 0.907 nan 8.290 nan 0.000 0.504 71 G N -0.811 107.888 108.800 -0.169 0.000 2.601 71 G HA2 0.628 4.587 3.960 -0.000 0.000 0.317 71 G HA3 0.628 4.587 3.960 -0.000 0.000 0.317 71 G C -1.426 173.435 174.900 -0.066 0.000 1.246 71 G CA -0.829 44.221 45.100 -0.083 0.000 1.012 71 G HN 0.348 nan 8.290 nan 0.000 0.494 72 P HA -0.137 nan 4.420 nan 0.000 0.211 72 P C 1.698 178.990 177.300 -0.012 0.000 1.179 72 P CA 1.584 64.688 63.100 0.006 0.000 0.910 72 P CB 0.075 31.801 31.700 0.044 0.000 0.785 73 K N -0.067 120.330 120.400 -0.006 0.000 2.144 73 K HA -0.148 4.172 4.320 -0.000 0.000 0.209 73 K C 0.682 177.269 176.600 -0.022 0.000 1.047 73 K CA 1.085 57.366 56.287 -0.010 0.000 0.927 73 K CB -1.708 30.791 32.500 -0.003 0.000 0.716 73 K HN 0.296 nan 8.250 nan 0.000 0.454 74 D N 1.854 122.232 120.400 -0.036 0.000 2.449 74 D HA -0.050 4.590 4.640 -0.000 0.000 0.236 74 D C 1.164 177.433 176.300 -0.051 0.000 1.149 74 D CA 0.411 54.383 54.000 -0.047 0.000 0.878 74 D CB 0.936 41.693 40.800 -0.071 0.000 1.198 74 D HN 0.276 nan 8.370 nan 0.000 0.446 75 E N 0.654 120.828 120.200 -0.045 0.000 2.447 75 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 75 E C -0.013 176.558 176.600 -0.049 0.000 1.028 75 E CA 0.606 56.981 56.400 -0.042 0.000 0.876 75 E CB 0.218 29.900 29.700 -0.030 0.000 0.885 75 E HN 0.329 nan 8.360 nan 0.000 0.500 76 E N 1.157 121.321 120.200 -0.061 0.000 2.593 76 E HA 0.336 4.685 4.350 -0.000 0.000 0.232 76 E C -0.840 175.686 176.600 -0.123 0.000 1.026 76 E CA -0.460 55.898 56.400 -0.071 0.000 0.772 76 E CB 0.829 30.499 29.700 -0.051 0.000 1.310 76 E HN 0.290 nan 8.360 nan 0.000 0.413 77 R N 0.738 121.149 120.500 -0.149 0.000 2.712 77 R HA 0.420 4.760 4.340 -0.000 0.000 0.272 77 R C -0.930 175.249 176.300 -0.201 0.000 1.032 77 R CA -0.868 55.075 56.100 -0.263 0.000 0.874 77 R CB 0.966 31.140 30.300 -0.209 0.000 1.256 77 R HN 0.201 nan 8.270 nan 0.000 0.468 78 H N -0.296 118.705 119.070 -0.115 0.000 2.607 78 H HA 0.133 4.689 4.556 -0.000 0.000 0.367 78 H C 0.991 176.266 175.328 -0.087 0.000 1.181 78 H CA -0.669 55.327 56.048 -0.086 0.000 1.402 78 H CB 1.641 31.384 29.762 -0.031 0.000 1.474 78 H HN 0.250 nan 8.280 nan 0.000 0.596 79 V N 2.215 122.159 119.914 0.049 0.000 2.594 79 V HA -0.177 3.943 4.120 -0.000 0.000 0.253 79 V C 2.267 178.460 176.094 0.164 0.000 1.069 79 V CA 2.271 64.605 62.300 0.056 0.000 1.082 79 V CB -0.714 31.122 31.823 0.021 0.000 0.680 79 V HN 1.074 nan 8.190 nan 0.000 0.469 80 G N -0.520 108.391 108.800 0.185 0.000 2.484 80 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 80 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 80 G C 0.325 175.216 174.900 -0.014 0.000 1.130 80 G CA 0.085 45.268 45.100 0.138 0.000 0.784 80 G HN 0.493 nan 8.290 nan 0.000 0.543 81 D N 0.473 120.842 120.400 -0.051 0.000 2.371 81 D HA 0.230 4.870 4.640 -0.000 0.000 0.256 81 D C 0.886 177.218 176.300 0.053 0.000 1.193 81 D CA -0.030 53.920 54.000 -0.085 0.000 0.881 81 D CB 1.788 42.436 40.800 -0.254 0.000 1.143 81 D HN -0.033 nan 8.370 nan 0.000 0.473 82 L N 1.331 122.654 121.223 0.167 0.000 3.086 82 L HA 0.192 4.532 4.340 -0.000 0.000 0.274 82 L C 1.399 178.421 176.870 0.255 0.000 1.184 82 L CA 0.278 55.245 54.840 0.213 0.000 1.002 82 L CB 0.089 42.308 42.059 0.268 0.000 1.383 82 L HN 0.672 nan 8.230 nan 0.000 0.582 83 G N 1.803 110.760 108.800 0.262 0.000 2.552 83 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.267 83 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.267 83 G C -0.117 174.931 174.900 0.245 0.000 1.174 83 G CA 0.108 45.350 45.100 0.236 0.000 0.955 83 G HN 0.413 nan 8.290 nan 0.000 0.546 84 N N -1.326 117.473 118.700 0.165 0.000 2.292 84 N HA 0.601 5.341 4.740 -0.000 0.000 0.303 84 N C -1.108 174.431 175.510 0.050 0.000 1.140 84 N CA -0.556 52.569 53.050 0.125 0.000 0.788 84 N CB 2.906 41.440 38.487 0.079 0.000 1.361 84 N HN 0.452 nan 8.380 nan 0.000 0.489 85 V N 1.716 121.647 119.914 0.027 0.000 2.334 85 V HA 0.352 4.472 4.120 -0.000 0.000 0.281 85 V C -0.381 175.731 176.094 0.030 0.000 1.016 85 V CA -0.486 61.768 62.300 -0.076 0.000 0.832 85 V CB 0.918 32.615 31.823 -0.210 0.000 0.999 85 V HN 0.766 nan 8.190 nan 0.000 0.439 86 T N 3.694 118.247 114.554 -0.001 0.000 2.909 86 T HA 0.751 5.101 4.350 -0.000 0.000 0.289 86 T C 0.413 175.134 174.700 0.035 0.000 1.005 86 T CA -0.209 61.912 62.100 0.035 0.000 1.084 86 T CB 1.933 70.805 68.868 0.007 0.000 0.975 86 T HN 0.780 nan 8.240 nan 0.000 0.509 87 A N 1.948 124.817 122.820 0.082 0.000 2.336 87 A HA 0.597 4.916 4.320 -0.000 0.000 0.291 87 A C 0.783 178.381 177.584 0.023 0.000 1.266 87 A CA -0.425 51.645 52.037 0.055 0.000 0.891 87 A CB 0.074 19.136 19.000 0.103 0.000 1.366 87 A HN 0.895 nan 8.150 nan 0.000 0.507 88 D N -1.501 118.906 120.400 0.011 0.000 2.435 88 D HA 0.390 5.030 4.640 -0.000 0.000 0.257 88 D C 0.419 176.721 176.300 0.003 0.000 1.290 88 D CA 0.990 54.991 54.000 0.002 0.000 0.994 88 D CB -0.075 40.724 40.800 -0.003 0.000 1.014 88 D HN 0.365 nan 8.370 nan 0.000 0.378 89 K N -1.913 118.489 120.400 0.003 0.000 2.828 89 K HA 0.286 4.606 4.320 -0.000 0.000 0.299 89 K C -0.604 175.997 176.600 0.003 0.000 2.714 89 K CA -0.338 55.951 56.287 0.003 0.000 1.435 89 K CB -0.400 32.100 32.500 0.000 0.000 3.131 89 K HN 0.052 nan 8.250 nan 0.000 0.496 90 N N -0.361 118.337 118.700 -0.003 0.000 2.604 90 N HA 0.287 5.027 4.740 -0.000 0.000 0.297 90 N C 0.797 176.299 175.510 -0.013 0.000 1.266 90 N CA 0.229 53.276 53.050 -0.006 0.000 0.961 90 N CB 1.195 39.678 38.487 -0.007 0.000 1.166 90 N HN 0.433 nan 8.380 nan 0.000 0.601 91 G N 0.047 108.837 108.800 -0.017 0.000 3.372 91 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.378 91 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.378 91 G C 0.476 175.354 174.900 -0.037 0.000 2.141 91 G CA 2.178 47.262 45.100 -0.026 0.000 2.429 91 G HN 0.581 nan 8.290 nan 0.000 0.913 92 V N -2.232 117.661 119.914 -0.035 0.000 2.881 92 V HA 0.938 5.058 4.120 -0.000 0.000 0.316 92 V C -0.047 176.019 176.094 -0.048 0.000 1.070 92 V CA -0.192 62.080 62.300 -0.046 0.000 0.976 92 V CB 1.937 33.733 31.823 -0.044 0.000 1.038 92 V HN 1.630 nan 8.190 nan 0.000 0.446 93 A N 4.279 127.057 122.820 -0.070 0.000 2.350 93 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 93 A C -1.096 176.425 177.584 -0.105 0.000 1.118 93 A CA -0.624 51.360 52.037 -0.089 0.000 0.783 93 A CB 1.232 20.162 19.000 -0.116 0.000 1.236 93 A HN 0.897 nan 8.150 nan 0.000 0.457 94 I N 1.727 122.230 120.570 -0.112 0.000 2.447 94 I HA 0.439 4.609 4.170 -0.000 0.000 0.287 94 I C -0.270 175.758 176.117 -0.148 0.000 1.023 94 I CA -0.539 60.694 61.300 -0.111 0.000 1.083 94 I CB 1.983 39.935 38.000 -0.079 0.000 1.245 94 I HN 0.456 nan 8.210 nan 0.000 0.434 95 V N 5.455 125.267 119.914 -0.170 0.000 2.448 95 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 95 V C -0.704 175.307 176.094 -0.139 0.000 1.025 95 V CA -0.134 62.039 62.300 -0.212 0.000 0.859 95 V CB 1.704 33.308 31.823 -0.364 0.000 0.988 95 V HN 0.846 nan 8.190 nan 0.000 0.431 96 D N 6.450 126.785 120.400 -0.108 0.000 2.938 96 D HA 0.222 4.862 4.640 -0.000 0.000 0.369 96 D C -0.306 175.972 176.300 -0.036 0.000 1.301 96 D CA -0.213 53.748 54.000 -0.065 0.000 0.805 96 D CB 0.770 41.536 40.800 -0.057 0.000 1.161 96 D HN 0.769 nan 8.370 nan 0.000 0.474 97 I N -0.789 119.769 120.570 -0.020 0.000 2.460 97 I HA 0.568 4.738 4.170 -0.000 0.000 0.298 97 I C -0.875 175.267 176.117 0.041 0.000 0.989 97 I CA -0.644 60.670 61.300 0.022 0.000 1.173 97 I CB 2.021 40.055 38.000 0.058 0.000 1.338 97 I HN -0.163 nan 8.210 nan 0.000 0.456 98 V N 4.971 124.910 119.914 0.041 0.000 2.555 98 V HA 0.608 4.728 4.120 -0.000 0.000 0.302 98 V C -1.210 174.916 176.094 0.053 0.000 1.038 98 V CA -0.189 62.139 62.300 0.047 0.000 0.887 98 V CB 1.663 33.505 31.823 0.032 0.000 0.991 98 V HN 0.939 nan 8.190 nan 0.000 0.434 99 D N 5.676 126.114 120.400 0.064 0.000 2.696 99 D HA 0.509 5.148 4.640 -0.000 0.000 0.251 99 D C -2.370 173.953 176.300 0.039 0.000 1.188 99 D CA -1.464 52.570 54.000 0.058 0.000 0.876 99 D CB 3.228 44.081 40.800 0.087 0.000 1.334 99 D HN 0.406 nan 8.370 nan 0.000 0.540 100 P HA 0.052 nan 4.420 nan 0.000 0.229 100 P C 1.364 178.639 177.300 -0.041 0.000 1.160 100 P CA 0.165 63.259 63.100 -0.010 0.000 0.777 100 P CB 0.773 32.462 31.700 -0.018 0.000 0.814 101 L N -1.008 120.184 121.223 -0.051 0.000 2.463 101 L HA 0.223 4.563 4.340 -0.000 0.000 0.219 101 L C 1.469 178.310 176.870 -0.049 0.000 1.088 101 L CA 0.304 55.075 54.840 -0.115 0.000 0.849 101 L CB -0.384 41.622 42.059 -0.089 0.000 1.012 101 L HN 0.004 nan 8.230 nan 0.000 0.468 102 I N -2.333 118.264 120.570 0.045 0.000 3.514 102 I HA 0.608 4.778 4.170 -0.000 0.000 0.300 102 I C 0.113 176.288 176.117 0.097 0.000 1.194 102 I CA -0.370 60.997 61.300 0.111 0.000 0.968 102 I CB 1.757 39.834 38.000 0.129 0.000 1.418 102 I HN 0.051 nan 8.210 nan 0.000 0.614 103 S N 0.510 116.266 115.700 0.093 0.000 2.683 103 S HA 0.361 4.831 4.470 -0.000 0.000 0.264 103 S C -0.361 174.249 174.600 0.017 0.000 1.066 103 S CA -0.859 57.385 58.200 0.072 0.000 0.846 103 S CB 0.943 64.207 63.200 0.106 0.000 1.114 103 S HN 0.662 nan 8.310 nan 0.000 0.476 104 L N -0.306 120.921 121.223 0.006 0.000 2.840 104 L HA 0.411 4.751 4.340 -0.000 0.000 0.249 104 L C 2.224 179.087 176.870 -0.012 0.000 1.119 104 L CA 0.403 55.223 54.840 -0.033 0.000 0.930 104 L CB -1.727 40.315 42.059 -0.029 0.000 1.295 104 L HN 0.755 nan 8.230 nan 0.000 0.534 105 S N 0.376 116.087 115.700 0.019 0.000 2.381 105 S HA 0.069 4.539 4.470 -0.000 0.000 0.230 105 S C 1.090 175.706 174.600 0.027 0.000 1.052 105 S CA 1.656 59.875 58.200 0.033 0.000 1.068 105 S CB -0.024 63.215 63.200 0.064 0.000 0.918 105 S HN 0.736 nan 8.310 nan 0.000 0.448 106 G N -1.721 107.100 108.800 0.034 0.000 2.361 106 G HA2 0.372 4.331 3.960 -0.000 0.000 0.305 106 G HA3 0.372 4.331 3.960 -0.000 0.000 0.305 106 G C -0.154 174.770 174.900 0.040 0.000 1.367 106 G CA 0.381 45.490 45.100 0.016 0.000 0.951 106 G HN 0.129 nan 8.290 nan 0.000 0.615 107 E N -1.923 118.281 120.200 0.007 0.000 3.979 107 E HA -0.366 3.984 4.350 -0.000 0.000 0.208 107 E C 1.197 177.849 176.600 0.086 0.000 1.230 107 E CA 2.951 59.328 56.400 -0.037 0.000 2.178 107 E CB -1.455 28.137 29.700 -0.179 0.000 1.846 107 E HN 0.874 nan 8.360 nan 0.000 0.311 108 Y N 1.032 121.455 120.300 0.205 0.000 2.470 108 Y HA 0.381 4.930 4.550 -0.000 0.000 0.284 108 Y C 0.965 177.001 175.900 0.227 0.000 1.188 108 Y CA 0.269 58.600 58.100 0.385 0.000 1.269 108 Y CB 0.521 39.125 38.460 0.241 0.000 1.094 108 Y HN 0.035 nan 8.280 nan 0.000 0.518 109 S N 1.500 117.304 115.700 0.174 0.000 2.558 109 S HA 0.010 4.479 4.470 -0.000 0.000 0.291 109 S C 0.952 175.419 174.600 -0.222 0.000 1.306 109 S CA -0.199 57.993 58.200 -0.013 0.000 1.056 109 S CB 0.135 63.310 63.200 -0.042 0.000 0.836 109 S HN 0.492 nan 8.310 nan 0.000 0.504 110 I N 3.086 123.517 120.570 -0.232 0.000 3.941 110 I HA 0.426 4.596 4.170 -0.000 0.000 0.335 110 I C -0.108 175.805 176.117 -0.340 0.000 1.402 110 I CA -0.352 60.735 61.300 -0.355 0.000 1.112 110 I CB -0.019 37.813 38.000 -0.280 0.000 1.043 110 I HN 0.395 nan 8.210 nan 0.000 0.395 111 I N 3.511 123.923 120.570 -0.264 0.000 2.379 111 I HA 0.326 4.496 4.170 -0.000 0.000 0.290 111 I C 1.252 177.267 176.117 -0.171 0.000 1.063 111 I CA 0.587 61.756 61.300 -0.219 0.000 1.351 111 I CB 0.694 38.597 38.000 -0.161 0.000 1.410 111 I HN 0.562 nan 8.210 nan 0.000 0.505 112 G N 5.912 114.621 108.800 -0.152 0.000 2.218 112 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.216 112 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.216 112 G C 0.486 175.341 174.900 -0.075 0.000 0.994 112 G CA -0.546 44.496 45.100 -0.098 0.000 0.637 112 G HN 0.547 nan 8.290 nan 0.000 0.505 113 R N 0.088 120.514 120.500 -0.123 0.000 2.603 113 R HA 0.673 5.013 4.340 -0.000 0.000 0.231 113 R C -0.467 175.801 176.300 -0.052 0.000 1.263 113 R CA -0.081 55.980 56.100 -0.065 0.000 1.102 113 R CB 0.039 30.256 30.300 -0.139 0.000 1.527 113 R HN 0.145 nan 8.270 nan 0.000 0.554 114 T N 1.319 115.865 114.554 -0.014 0.000 2.824 114 T HA 0.335 4.685 4.350 -0.000 0.000 0.280 114 T C -0.389 174.277 174.700 -0.056 0.000 0.995 114 T CA -0.563 61.519 62.100 -0.030 0.000 1.009 114 T CB 1.234 70.084 68.868 -0.030 0.000 0.955 114 T HN 0.236 nan 8.240 nan 0.000 0.452 115 M N 4.362 123.918 119.600 -0.074 0.000 2.113 115 M HA 0.604 5.084 4.480 -0.000 0.000 0.352 115 M C -0.884 175.289 176.300 -0.212 0.000 1.170 115 M CA -0.642 54.583 55.300 -0.126 0.000 1.053 115 M CB 0.724 33.333 32.600 0.014 0.000 1.601 115 M HN 0.484 nan 8.290 nan 0.000 0.459 116 V N 5.862 125.558 119.914 -0.363 0.000 2.914 116 V HA 0.886 5.006 4.120 -0.000 0.000 0.314 116 V C -1.959 173.865 176.094 -0.450 0.000 1.084 116 V CA -0.648 61.384 62.300 -0.447 0.000 0.963 116 V CB 2.444 33.828 31.823 -0.733 0.000 1.025 116 V HN 0.679 nan 8.190 nan 0.000 0.432 117 V N 5.877 125.579 119.914 -0.354 0.000 2.577 117 V HA 0.667 4.786 4.120 -0.000 0.000 0.303 117 V C -1.065 174.842 176.094 -0.312 0.000 1.042 117 V CA -0.321 61.866 62.300 -0.189 0.000 0.872 117 V CB 1.719 33.566 31.823 0.041 0.000 0.998 117 V HN 1.046 nan 8.190 nan 0.000 0.423 118 H N 3.798 122.902 119.070 0.057 0.000 2.533 118 H HA 0.451 5.006 4.556 -0.000 0.000 0.343 118 H C -0.164 175.277 175.328 0.188 0.000 1.160 118 H CA -0.357 55.746 56.048 0.092 0.000 1.218 118 H CB 1.914 31.727 29.762 0.084 0.000 1.566 118 H HN 0.883 nan 8.280 nan 0.000 0.522 119 E N 1.745 122.132 120.200 0.312 0.000 2.366 119 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 119 E C -0.607 176.110 176.600 0.195 0.000 1.051 119 E CA -0.882 55.688 56.400 0.282 0.000 0.884 119 E CB 1.023 30.828 29.700 0.174 0.000 1.006 119 E HN 0.511 nan 8.360 nan 0.000 0.417 120 K N -1.078 119.357 120.400 0.058 0.000 1.857 120 K HA -0.140 4.180 4.320 -0.000 0.000 0.673 120 K C -2.672 173.891 176.600 -0.062 0.000 2.567 120 K CA -0.143 56.103 56.287 -0.069 0.000 1.857 120 K CB -1.846 30.654 32.500 -0.000 0.000 2.792 120 K HN 0.456 nan 8.250 nan 0.000 0.151 121 P HA 0.073 nan 4.420 nan 0.000 0.274 121 P C -0.909 176.430 177.300 0.064 0.000 1.246 121 P CA -0.215 62.873 63.100 -0.020 0.000 0.795 121 P CB 0.510 32.192 31.700 -0.030 0.000 1.006 122 D N 0.838 121.310 120.400 0.120 0.000 2.329 122 D HA 0.103 4.743 4.640 -0.000 0.000 0.232 122 D C -0.678 175.720 176.300 0.164 0.000 1.088 122 D CA 0.010 54.146 54.000 0.227 0.000 0.835 122 D CB 0.332 41.348 40.800 0.360 0.000 1.078 122 D HN 0.164 nan 8.370 nan 0.000 0.495 123 D N 4.610 125.093 120.400 0.138 0.000 3.058 123 D HA 0.135 4.775 4.640 -0.000 0.000 0.272 123 D C 0.642 177.004 176.300 0.103 0.000 1.350 123 D CA -0.331 53.723 54.000 0.090 0.000 0.863 123 D CB 0.044 40.874 40.800 0.051 0.000 1.064 123 D HN 0.528 nan 8.370 nan 0.000 0.488 124 L N -0.115 121.202 121.223 0.156 0.000 3.941 124 L HA -0.338 4.002 4.340 -0.000 0.000 0.455 124 L C 1.361 178.308 176.870 0.128 0.000 1.179 124 L CA 0.452 55.375 54.840 0.139 0.000 0.782 124 L CB -1.983 40.113 42.059 0.062 0.000 1.679 124 L HN 0.432 nan 8.230 nan 0.000 0.871 125 G N -0.084 108.873 108.800 0.261 0.000 2.212 125 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.266 125 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.266 125 G C 0.343 175.293 174.900 0.083 0.000 0.978 125 G CA 0.684 45.916 45.100 0.220 0.000 0.632 125 G HN 0.687 nan 8.290 nan 0.000 0.537 126 R N -0.654 119.881 120.500 0.058 0.000 2.658 126 R HA 0.546 4.886 4.340 -0.000 0.000 0.287 126 R C -0.465 175.852 176.300 0.028 0.000 1.209 126 R CA 0.255 56.373 56.100 0.030 0.000 1.046 126 R CB 0.625 30.935 30.300 0.016 0.000 1.247 126 R HN 1.549 nan 8.270 nan 0.000 0.405 127 G N 1.746 110.559 108.800 0.022 0.000 2.308 127 G HA2 0.440 4.400 3.960 -0.000 0.000 0.288 127 G HA3 0.440 4.400 3.960 -0.000 0.000 0.288 127 G C -0.089 174.819 174.900 0.013 0.000 1.722 127 G CA 0.146 45.256 45.100 0.017 0.000 0.924 127 G HN 1.130 nan 8.290 nan 0.000 0.732 128 G N 1.663 110.467 108.800 0.006 0.000 2.542 128 G HA2 0.278 4.238 3.960 -0.000 0.000 0.235 128 G HA3 0.278 4.238 3.960 -0.000 0.000 0.235 128 G C 0.118 175.018 174.900 0.000 0.000 1.286 128 G CA 0.854 45.955 45.100 0.001 0.000 0.904 128 G HN 2.324 nan 8.290 nan 0.000 0.577 129 N N -0.372 118.325 118.700 -0.004 0.000 3.566 129 N HA 0.472 5.212 4.740 -0.000 0.000 0.354 129 N C -0.095 175.408 175.510 -0.012 0.000 1.632 129 N CA -0.134 52.912 53.050 -0.006 0.000 0.690 129 N CB 0.303 38.785 38.487 -0.007 0.000 2.273 129 N HN 0.731 nan 8.380 nan 0.000 0.643 130 E N 0.338 120.530 120.200 -0.013 0.000 2.244 130 E HA -0.057 4.293 4.350 -0.000 0.000 0.243 130 E C -0.574 176.009 176.600 -0.029 0.000 1.250 130 E CA 0.929 57.319 56.400 -0.017 0.000 0.988 130 E CB -0.500 29.191 29.700 -0.015 0.000 1.095 130 E HN 0.550 nan 8.360 nan 0.000 0.454 131 E N 0.807 120.982 120.200 -0.042 0.000 2.448 131 E HA -0.128 4.222 4.350 -0.000 0.000 0.267 131 E C 0.890 177.424 176.600 -0.111 0.000 0.472 131 E CA 0.898 57.256 56.400 -0.070 0.000 1.180 131 E CB -1.507 28.154 29.700 -0.066 0.000 3.942 131 E HN 0.314 nan 8.360 nan 0.000 0.504 132 S N -0.619 115.035 115.700 -0.076 0.000 2.336 132 S HA -0.052 4.418 4.470 -0.000 0.000 0.216 132 S C 1.791 176.341 174.600 -0.083 0.000 1.032 132 S CA 2.182 60.339 58.200 -0.072 0.000 0.973 132 S CB -0.286 62.906 63.200 -0.014 0.000 0.888 132 S HN 0.268 nan 8.310 nan 0.000 0.455 133 T N 0.791 115.335 114.554 -0.018 0.000 3.093 133 T HA -0.005 4.345 4.350 -0.000 0.000 0.270 133 T C 1.412 176.142 174.700 0.051 0.000 1.170 133 T CA 1.072 63.187 62.100 0.024 0.000 1.072 133 T CB -0.198 68.672 68.868 0.002 0.000 0.863 133 T HN 0.270 nan 8.240 nan 0.000 0.562 134 K N -1.516 118.872 120.400 -0.019 0.000 2.509 134 K HA 0.198 4.518 4.320 -0.000 0.000 0.205 134 K C 1.978 178.522 176.600 -0.094 0.000 1.336 134 K CA 0.615 56.903 56.287 0.000 0.000 0.912 134 K CB 0.132 32.566 32.500 -0.110 0.000 1.568 134 K HN 0.082 nan 8.250 nan 0.000 0.475 135 T N -1.065 113.263 114.554 -0.377 0.000 3.056 135 T HA 0.156 4.506 4.350 -0.000 0.000 0.243 135 T C 1.035 175.307 174.700 -0.712 0.000 0.995 135 T CA 0.997 62.823 62.100 -0.458 0.000 1.091 135 T CB 0.794 69.494 68.868 -0.280 0.000 0.990 135 T HN 0.459 nan 8.240 nan 0.000 0.464 136 G N 1.282 109.569 108.800 -0.855 0.000 2.232 136 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.226 136 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.226 136 G C 0.693 175.506 174.900 -0.144 0.000 0.996 136 G CA 0.580 45.295 45.100 -0.642 0.000 0.626 136 G HN 0.347 nan 8.290 nan 0.000 0.509 137 N N -0.972 117.632 118.700 -0.159 0.000 1.771 137 N HA -0.224 4.516 4.740 -0.000 0.000 0.206 137 N C 1.272 176.746 175.510 -0.060 0.000 1.497 137 N CA 1.818 54.818 53.050 -0.084 0.000 3.964 137 N CB -1.748 36.714 38.487 -0.043 0.000 0.727 137 N HN 1.879 nan 8.380 nan 0.000 0.360 138 A N 2.127 124.949 122.820 0.004 0.000 3.095 138 A HA 0.036 4.356 4.320 -0.000 0.000 0.273 138 A C 1.650 179.214 177.584 -0.033 0.000 1.901 138 A CA 1.996 54.069 52.037 0.059 0.000 1.251 138 A CB -1.772 17.358 19.000 0.217 0.000 0.809 138 A HN 0.802 nan 8.150 nan 0.000 0.429 139 G N -0.463 108.320 108.800 -0.027 0.000 4.928 139 G HA2 0.003 3.963 3.960 -0.000 0.000 0.210 139 G HA3 0.003 3.963 3.960 -0.000 0.000 0.210 139 G C 0.533 175.462 174.900 0.048 0.000 1.098 139 G CA 1.703 46.795 45.100 -0.013 0.000 0.589 139 G HN 2.417 nan 8.290 nan 0.000 0.824 140 S N -3.019 112.769 115.700 0.147 0.000 2.686 140 S HA 0.196 4.665 4.470 -0.000 0.000 0.271 140 S C -0.476 174.380 174.600 0.426 0.000 0.709 140 S CA -0.337 58.000 58.200 0.228 0.000 1.213 140 S CB -0.012 63.264 63.200 0.128 0.000 1.505 140 S HN 0.648 nan 8.310 nan 0.000 0.485 141 R N 1.100 121.742 120.500 0.236 0.000 2.875 141 R HA 0.868 5.208 4.340 -0.000 0.000 0.251 141 R C -0.201 176.116 176.300 0.029 0.000 1.123 141 R CA -0.870 55.280 56.100 0.082 0.000 1.064 141 R CB 0.631 30.959 30.300 0.048 0.000 1.205 141 R HN 0.536 nan 8.270 nan 0.000 0.503 142 L N -0.614 120.593 121.223 -0.027 0.000 4.084 142 L HA 0.173 4.513 4.340 -0.000 0.000 0.540 142 L C -1.460 175.387 176.870 -0.038 0.000 0.737 142 L CA 0.207 55.034 54.840 -0.021 0.000 2.061 142 L CB -0.052 42.008 42.059 0.002 0.000 1.567 142 L HN 0.818 nan 8.230 nan 0.000 0.450 143 A N 0.753 123.536 122.820 -0.062 0.000 2.555 143 A HA 0.803 5.122 4.320 -0.000 0.000 0.297 143 A C -0.553 176.979 177.584 -0.086 0.000 1.060 143 A CA 0.056 52.061 52.037 -0.053 0.000 0.710 143 A CB 1.552 20.530 19.000 -0.037 0.000 1.282 143 A HN 0.541 nan 8.150 nan 0.000 0.399 144 c N -0.185 118.375 118.600 -0.066 0.000 3.307 144 c HA 1.013 5.583 4.570 -0.000 0.000 0.333 144 c C 0.006 174.074 174.090 -0.037 0.000 1.291 144 c CA -0.000 56.279 56.329 -0.084 0.000 1.273 144 c CB 1.232 43.671 42.510 -0.119 0.000 1.580 144 c HN 2.339 nan 8.230 nan 0.000 0.481 145 G N 0.423 109.204 108.800 -0.030 0.000 2.733 145 G HA2 0.647 4.606 3.960 -0.000 0.000 0.297 145 G HA3 0.647 4.606 3.960 -0.000 0.000 0.297 145 G C -1.641 173.254 174.900 -0.010 0.000 1.422 145 G CA -0.561 44.538 45.100 -0.002 0.000 0.942 145 G HN 1.233 nan 8.290 nan 0.000 0.510 146 V N 2.331 122.241 119.914 -0.007 0.000 2.432 146 V HA 0.261 4.381 4.120 -0.000 0.000 0.271 146 V C 0.593 176.664 176.094 -0.037 0.000 1.046 146 V CA -0.382 61.906 62.300 -0.021 0.000 0.945 146 V CB 0.941 32.758 31.823 -0.011 0.000 0.992 146 V HN 0.546 nan 8.190 nan 0.000 0.471 147 I N 4.722 125.240 120.570 -0.087 0.000 2.556 147 I HA 0.427 4.597 4.170 -0.000 0.000 0.284 147 I C 0.997 177.029 176.117 -0.142 0.000 1.114 147 I CA 0.687 61.890 61.300 -0.163 0.000 1.418 147 I CB 0.520 38.278 38.000 -0.403 0.000 1.394 147 I HN 0.714 nan 8.210 nan 0.000 0.552 148 G N 6.043 114.777 108.800 -0.110 0.000 2.605 148 G HA2 0.689 4.649 3.960 -0.000 0.000 0.296 148 G HA3 0.689 4.649 3.960 -0.000 0.000 0.296 148 G C -0.834 174.018 174.900 -0.079 0.000 1.304 148 G CA -0.829 44.222 45.100 -0.082 0.000 0.941 148 G HN 0.462 nan 8.290 nan 0.000 0.475 149 I N 1.402 121.936 120.570 -0.061 0.000 2.452 149 I HA 0.388 4.558 4.170 -0.000 0.000 0.287 149 I C 0.855 176.958 176.117 -0.022 0.000 1.079 149 I CA 0.013 61.288 61.300 -0.041 0.000 1.387 149 I CB 1.313 39.293 38.000 -0.034 0.000 1.404 149 I HN 0.481 nan 8.210 nan 0.000 0.522 150 A N 7.728 130.542 122.820 -0.011 0.000 2.305 150 A HA 0.443 4.763 4.320 -0.000 0.000 0.322 150 A C 0.047 177.640 177.584 0.016 0.000 1.187 150 A CA -0.712 51.326 52.037 0.002 0.000 0.825 150 A CB 0.902 19.905 19.000 0.005 0.000 1.164 150 A HN 0.745 nan 8.150 nan 0.000 0.498 151 K N 0.000 120.413 120.400 0.021 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 151 K CA 0.000 56.302 56.287 0.025 0.000 0.838 151 K CB 0.000 32.514 32.500 0.023 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543