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 2uxs_1_A DATA FIRST_RESID 7 DATA SEQUENCE GVQFDVTIEI PKGQRNKYEV DHETGRVRLD RYLYTPMAYP TDYGFIEDTL DATA SEQUENCE GDDGDPLDAL VLLPQPVFPG VLVAARPVGM FRMVDEHGGD DKVLCVPAGD DATA SEQUENCE PRWDHVQDIG DVPAFELDAI KHFFVHYKDL EPGKFVKAAD WVDRAEAEAE DATA SEQUENCE VQRSVERFKA 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 7 G C 0.000 174.893 174.900 -0.012 0.000 0.946 7 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 8 V N 2.582 122.498 119.914 0.003 0.000 2.686 8 V HA 0.590 4.710 4.120 -0.000 0.000 0.295 8 V C 0.024 176.067 176.094 -0.084 0.000 1.055 8 V CA 0.828 63.140 62.300 0.021 0.000 1.050 8 V CB 1.117 33.006 31.823 0.109 0.000 0.984 8 V HN 0.929 nan 8.190 nan 0.000 0.482 9 Q N 5.212 124.944 119.800 -0.114 0.000 2.435 9 Q HA 0.749 5.089 4.340 -0.000 0.000 0.282 9 Q C -1.505 174.347 176.000 -0.247 0.000 1.020 9 Q CA -0.803 54.763 55.803 -0.394 0.000 0.820 9 Q CB 2.186 30.747 28.738 -0.294 0.000 1.436 9 Q HN 0.565 nan 8.270 nan 0.000 0.395 10 F N -1.741 118.172 119.950 -0.061 0.000 2.745 10 F HA 0.679 5.205 4.527 -0.000 0.000 0.316 10 F C -1.331 174.416 175.800 -0.089 0.000 1.155 10 F CA -1.312 56.645 58.000 -0.072 0.000 0.937 10 F CB 0.750 39.704 39.000 -0.077 0.000 1.361 10 F HN 0.383 nan 8.300 nan 0.000 0.472 11 D N 1.092 121.609 120.400 0.195 0.000 2.177 11 D HA 0.583 5.223 4.640 -0.000 0.000 0.247 11 D C -0.786 175.544 176.300 0.050 0.000 1.063 11 D CA -0.133 53.904 54.000 0.063 0.000 0.867 11 D CB 2.191 42.984 40.800 -0.012 0.000 1.168 11 D HN 0.448 nan 8.370 nan 0.000 0.445 12 V N 1.972 121.870 119.914 -0.026 0.000 2.513 12 V HA 0.379 4.499 4.120 -0.000 0.000 0.299 12 V C 0.335 176.252 176.094 -0.295 0.000 1.035 12 V CA -0.593 61.613 62.300 -0.157 0.000 0.889 12 V CB 2.076 33.851 31.823 -0.080 0.000 0.988 12 V HN 0.486 nan 8.190 nan 0.000 0.440 13 T N 6.112 120.309 114.554 -0.595 0.000 2.753 13 T HA 0.442 4.792 4.350 -0.000 0.000 0.297 13 T C 0.023 174.446 174.700 -0.463 0.000 0.981 13 T CA -0.263 61.495 62.100 -0.570 0.000 0.956 13 T CB 0.183 68.560 68.868 -0.818 0.000 0.936 13 T HN 0.287 nan 8.240 nan 0.000 0.463 14 I N 4.050 124.484 120.570 -0.227 0.000 2.587 14 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 14 I C 1.342 177.423 176.117 -0.060 0.000 1.134 14 I CA 0.379 61.603 61.300 -0.127 0.000 1.410 14 I CB 0.379 38.335 38.000 -0.074 0.000 1.392 14 I HN 0.796 nan 8.210 nan 0.000 0.545 15 E N 5.544 125.750 120.200 0.011 0.000 2.201 15 E HA 0.251 4.601 4.350 -0.000 0.000 0.193 15 E C -0.082 176.595 176.600 0.129 0.000 0.957 15 E CA 0.653 57.121 56.400 0.114 0.000 0.858 15 E CB 0.592 30.426 29.700 0.224 0.000 0.816 15 E HN 0.501 nan 8.360 nan 0.000 0.475 16 I N 1.864 122.500 120.570 0.109 0.000 2.500 16 I HA 0.266 4.436 4.170 -0.000 0.000 0.286 16 I C -2.678 173.451 176.117 0.020 0.000 1.063 16 I CA -2.670 58.672 61.300 0.071 0.000 1.062 16 I CB 2.232 40.124 38.000 -0.180 0.000 1.223 16 I HN -0.259 nan 8.210 nan 0.000 0.435 17 P HA 0.046 nan 4.420 nan 0.000 0.271 17 P C -0.468 176.842 177.300 0.016 0.000 1.216 17 P CA -0.441 62.654 63.100 -0.010 0.000 0.776 17 P CB 0.592 32.260 31.700 -0.053 0.000 0.881 18 K N 2.150 122.554 120.400 0.007 0.000 2.569 18 K HA -0.006 4.314 4.320 -0.000 0.000 0.280 18 K C 1.231 177.840 176.600 0.015 0.000 0.984 18 K CA 1.555 57.847 56.287 0.010 0.000 1.064 18 K CB -0.681 31.820 32.500 0.001 0.000 0.866 18 K HN 0.823 nan 8.250 nan 0.000 0.492 19 G N 2.232 111.043 108.800 0.019 0.000 2.217 19 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.246 19 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.246 19 G C -0.159 174.784 174.900 0.072 0.000 0.990 19 G CA -0.085 45.035 45.100 0.032 0.000 0.627 19 G HN 0.600 nan 8.290 nan 0.000 0.522 20 Q N -0.225 119.640 119.800 0.109 0.000 2.293 20 Q HA 0.511 4.851 4.340 -0.000 0.000 0.251 20 Q C 1.144 177.262 176.000 0.196 0.000 0.930 20 Q CA -0.222 55.677 55.803 0.159 0.000 0.893 20 Q CB 1.591 30.446 28.738 0.196 0.000 1.215 20 Q HN 0.511 nan 8.270 nan 0.000 0.425 21 R N 1.500 122.095 120.500 0.159 0.000 2.307 21 R HA 0.101 4.441 4.340 -0.000 0.000 0.200 21 R C -0.347 175.983 176.300 0.049 0.000 0.893 21 R CA -0.078 56.067 56.100 0.074 0.000 1.042 21 R CB 0.662 30.925 30.300 -0.061 0.000 1.059 21 R HN 0.506 nan 8.270 nan 0.000 0.530 22 N N 2.277 121.039 118.700 0.103 0.000 2.475 22 N HA -0.053 4.687 4.740 -0.000 0.000 0.267 22 N C -0.733 174.629 175.510 -0.246 0.000 1.169 22 N CA 0.446 53.433 53.050 -0.106 0.000 0.947 22 N CB 1.391 39.655 38.487 -0.371 0.000 1.061 22 N HN -0.023 nan 8.380 nan 0.000 0.466 23 K N 3.795 124.099 120.400 -0.161 0.000 2.184 23 K HA 0.162 4.482 4.320 -0.000 0.000 0.259 23 K C -1.014 175.513 176.600 -0.122 0.000 1.119 23 K CA -0.310 55.947 56.287 -0.049 0.000 0.991 23 K CB -0.383 32.211 32.500 0.157 0.000 1.522 23 K HN 0.303 nan 8.250 nan 0.000 0.405 24 Y N 1.866 122.210 120.300 0.073 0.000 2.326 24 Y HA 0.196 4.746 4.550 -0.000 0.000 0.333 24 Y C 0.624 176.583 175.900 0.097 0.000 1.240 24 Y CA -0.137 58.010 58.100 0.078 0.000 1.365 24 Y CB 0.780 39.279 38.460 0.064 0.000 1.289 24 Y HN 0.574 nan 8.280 nan 0.000 0.548 25 E N -0.672 119.677 120.200 0.249 0.000 2.390 25 E HA 0.619 4.969 4.350 -0.000 0.000 0.277 25 E C -2.076 174.571 176.600 0.078 0.000 0.939 25 E CA -1.062 55.438 56.400 0.166 0.000 0.769 25 E CB 1.902 31.676 29.700 0.124 0.000 1.251 25 E HN 0.313 nan 8.360 nan 0.000 0.450 26 V N 2.148 122.059 119.914 -0.005 0.000 2.465 26 V HA 0.095 4.215 4.120 -0.000 0.000 0.279 26 V C 0.027 175.866 176.094 -0.427 0.000 1.045 26 V CA -0.342 61.887 62.300 -0.119 0.000 0.938 26 V CB 1.296 33.152 31.823 0.056 0.000 0.986 26 V HN 0.732 nan 8.190 nan 0.000 0.467 27 D N 3.246 123.500 120.400 -0.243 0.000 2.348 27 D HA 0.089 4.729 4.640 -0.000 0.000 0.253 27 D C 0.623 176.773 176.300 -0.250 0.000 1.161 27 D CA 0.008 53.868 54.000 -0.234 0.000 0.876 27 D CB 0.834 41.587 40.800 -0.079 0.000 1.160 27 D HN 0.663 nan 8.370 nan 0.000 0.459 28 H N 1.495 120.530 119.070 -0.058 0.000 2.551 28 H HA -0.017 4.539 4.556 -0.000 0.000 0.266 28 H C 1.575 176.896 175.328 -0.011 0.000 0.964 28 H CA 0.519 56.523 56.048 -0.073 0.000 1.180 28 H CB 0.802 30.472 29.762 -0.153 0.000 1.408 28 H HN 0.514 nan 8.280 nan 0.000 0.563 29 E N 0.109 120.356 120.200 0.078 0.000 2.079 29 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 29 E C 1.967 178.594 176.600 0.045 0.000 0.961 29 E CA 1.528 57.965 56.400 0.061 0.000 0.823 29 E CB -0.556 29.169 29.700 0.042 0.000 0.789 29 E HN 0.408 nan 8.360 nan 0.000 0.459 30 T N -2.187 112.382 114.554 0.025 0.000 3.055 30 T HA 0.196 4.546 4.350 -0.000 0.000 0.265 30 T C 1.700 176.414 174.700 0.024 0.000 1.111 30 T CA 1.349 63.461 62.100 0.020 0.000 1.118 30 T CB -0.155 68.720 68.868 0.011 0.000 0.909 30 T HN 0.467 nan 8.240 nan 0.000 0.501 31 G N 1.458 110.273 108.800 0.025 0.000 2.234 31 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.260 31 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.260 31 G C 0.323 175.236 174.900 0.022 0.000 0.987 31 G CA 0.195 45.317 45.100 0.037 0.000 0.625 31 G HN 0.714 nan 8.290 nan 0.000 0.532 32 R N 0.002 120.508 120.500 0.009 0.000 2.582 32 R HA 0.510 4.850 4.340 -0.000 0.000 0.271 32 R C 0.547 176.855 176.300 0.013 0.000 1.078 32 R CA 0.271 56.377 56.100 0.011 0.000 1.127 32 R CB 1.546 31.853 30.300 0.013 0.000 1.038 32 R HN 0.489 nan 8.270 nan 0.000 0.500 33 V N 2.292 122.222 119.914 0.026 0.000 2.539 33 V HA 0.525 4.645 4.120 -0.000 0.000 0.292 33 V C -0.546 175.603 176.094 0.092 0.000 1.045 33 V CA -0.507 61.824 62.300 0.052 0.000 0.945 33 V CB 1.482 33.323 31.823 0.030 0.000 0.993 33 V HN 0.769 nan 8.190 nan 0.000 0.464 34 R N 5.180 125.765 120.500 0.142 0.000 2.574 34 R HA 0.471 4.811 4.340 -0.000 0.000 0.288 34 R C -1.418 175.004 176.300 0.204 0.000 1.004 34 R CA -0.842 55.342 56.100 0.141 0.000 0.895 34 R CB 1.781 32.128 30.300 0.079 0.000 1.191 34 R HN 0.869 nan 8.270 nan 0.000 0.444 35 L N 5.303 126.627 121.223 0.168 0.000 2.385 35 L HA 0.121 4.461 4.340 -0.000 0.000 0.285 35 L C 0.183 177.078 176.870 0.042 0.000 1.125 35 L CA 0.497 55.375 54.840 0.063 0.000 0.890 35 L CB 0.621 42.702 42.059 0.036 0.000 1.251 35 L HN 0.913 nan 8.230 nan 0.000 0.445 36 D N 4.801 125.229 120.400 0.048 0.000 2.077 36 D HA -0.094 4.546 4.640 -0.000 0.000 0.193 36 D C 0.858 177.202 176.300 0.073 0.000 0.989 36 D CA 1.455 55.499 54.000 0.072 0.000 0.831 36 D CB 0.434 41.296 40.800 0.103 0.000 0.979 36 D HN 0.692 nan 8.370 nan 0.000 0.449 37 R N -2.238 118.303 120.500 0.068 0.000 2.733 37 R HA 0.225 4.565 4.340 -0.000 0.000 0.272 37 R C -1.681 174.660 176.300 0.069 0.000 1.029 37 R CA -0.903 55.247 56.100 0.083 0.000 0.888 37 R CB 0.126 30.521 30.300 0.159 0.000 1.251 37 R HN 0.091 nan 8.270 nan 0.000 0.464 38 Y N 2.284 122.510 120.300 -0.124 0.000 2.326 38 Y HA 0.373 4.923 4.550 -0.000 0.000 0.337 38 Y C -0.132 175.637 175.900 -0.219 0.000 1.023 38 Y CA -0.789 57.218 58.100 -0.156 0.000 1.143 38 Y CB 0.918 39.270 38.460 -0.181 0.000 1.183 38 Y HN 0.510 nan 8.280 nan 0.000 0.485 39 L N 6.916 127.872 121.223 -0.446 0.000 2.514 39 L HA -0.136 4.204 4.340 -0.000 0.000 0.280 39 L C 0.372 177.013 176.870 -0.381 0.000 1.223 39 L CA 0.417 55.100 54.840 -0.262 0.000 0.864 39 L CB 0.266 42.249 42.059 -0.127 0.000 1.118 39 L HN 0.794 nan 8.230 nan 0.000 0.494 40 Y N -0.005 120.209 120.300 -0.144 0.000 2.561 40 Y HA -0.050 4.500 4.550 -0.000 0.000 0.291 40 Y C 1.618 177.457 175.900 -0.101 0.000 1.141 40 Y CA 0.123 58.166 58.100 -0.096 0.000 1.303 40 Y CB -0.122 38.297 38.460 -0.069 0.000 1.015 40 Y HN 0.629 nan 8.280 nan 0.000 0.547 41 T N -1.772 112.776 114.554 -0.009 0.000 2.925 41 T HA 0.309 4.658 4.350 -0.000 0.000 0.285 41 T C -2.567 172.092 174.700 -0.068 0.000 1.021 41 T CA -2.697 59.384 62.100 -0.032 0.000 1.042 41 T CB 1.984 70.824 68.868 -0.047 0.000 1.037 41 T HN -0.164 nan 8.240 nan 0.000 0.481 42 P HA 0.232 nan 4.420 nan 0.000 0.225 42 P C -0.591 176.707 177.300 -0.004 0.000 1.768 42 P CA -0.109 62.974 63.100 -0.027 0.000 0.943 42 P CB -0.410 31.289 31.700 -0.002 0.000 1.936 43 M N 0.429 120.026 119.600 -0.005 0.000 2.777 43 M HA 0.803 5.282 4.480 -0.000 0.000 0.307 43 M C -0.353 176.005 176.300 0.097 0.000 1.228 43 M CA -1.049 54.291 55.300 0.066 0.000 0.871 43 M CB 2.625 35.259 32.600 0.057 0.000 1.721 43 M HN -0.050 nan 8.290 nan 0.000 0.487 44 A N 0.479 123.377 122.820 0.130 0.000 2.488 44 A HA 0.643 4.963 4.320 -0.000 0.000 0.298 44 A C -1.710 175.739 177.584 -0.225 0.000 1.044 44 A CA -0.641 51.424 52.037 0.048 0.000 0.693 44 A CB 0.683 19.706 19.000 0.038 0.000 1.272 44 A HN 0.717 nan 8.150 nan 0.000 0.402 45 Y N 2.769 122.811 120.300 -0.429 0.000 2.916 45 Y HA 0.003 4.553 4.550 -0.000 0.000 0.344 45 Y C -0.938 174.589 175.900 -0.622 0.000 1.282 45 Y CA 0.309 57.870 58.100 -0.899 0.000 1.604 45 Y CB 0.268 38.411 38.460 -0.528 0.000 1.207 45 Y HN 0.581 nan 8.280 nan 0.000 0.561 46 P HA -0.059 nan 4.420 nan 0.000 0.225 46 P C 0.172 177.404 177.300 -0.114 0.000 1.156 46 P CA 1.179 64.094 63.100 -0.308 0.000 0.787 46 P CB 0.406 31.929 31.700 -0.295 0.000 0.802 47 T N -3.845 110.666 114.554 -0.071 0.000 2.816 47 T HA 0.371 4.721 4.350 -0.000 0.000 0.299 47 T C -1.237 173.500 174.700 0.062 0.000 1.230 47 T CA -0.862 61.249 62.100 0.019 0.000 1.007 47 T CB 0.879 69.780 68.868 0.055 0.000 1.289 47 T HN -0.325 nan 8.240 nan 0.000 0.508 48 D N 0.942 121.371 120.400 0.049 0.000 2.458 48 D HA 0.359 4.999 4.640 -0.000 0.000 0.243 48 D C -1.129 175.248 176.300 0.128 0.000 1.146 48 D CA 0.715 54.748 54.000 0.055 0.000 0.877 48 D CB 0.112 40.911 40.800 -0.002 0.000 1.176 48 D HN 0.532 nan 8.370 nan 0.000 0.461 49 Y N 1.393 121.676 120.300 -0.029 0.000 2.425 49 Y HA 0.635 5.185 4.550 -0.000 0.000 0.344 49 Y C 0.234 176.136 175.900 0.004 0.000 0.969 49 Y CA -0.359 57.749 58.100 0.014 0.000 1.052 49 Y CB 1.653 40.120 38.460 0.012 0.000 1.215 49 Y HN 0.448 nan 8.280 nan 0.000 0.451 50 G N 3.562 112.041 108.800 -0.536 0.000 2.635 50 G HA2 0.445 4.405 3.960 -0.000 0.000 0.194 50 G HA3 0.445 4.405 3.960 -0.000 0.000 0.194 50 G C -1.791 172.933 174.900 -0.293 0.000 1.198 50 G CA -0.283 44.596 45.100 -0.370 0.000 0.972 50 G HN 0.873 nan 8.290 nan 0.000 0.520 51 F N -0.962 118.858 119.950 -0.217 0.000 2.631 51 F HA 0.770 5.297 4.527 -0.000 0.000 0.308 51 F C -0.766 174.935 175.800 -0.164 0.000 1.097 51 F CA -1.601 56.285 58.000 -0.189 0.000 0.952 51 F CB 1.148 40.081 39.000 -0.111 0.000 1.307 51 F HN 0.393 nan 8.300 nan 0.000 0.450 52 I N 2.223 122.755 120.570 -0.063 0.000 2.436 52 I HA 0.138 4.308 4.170 -0.000 0.000 0.289 52 I C 0.220 176.296 176.117 -0.069 0.000 1.083 52 I CA -0.133 61.044 61.300 -0.205 0.000 1.372 52 I CB 0.615 38.319 38.000 -0.494 0.000 1.408 52 I HN 0.613 nan 8.210 nan 0.000 0.516 53 E N 5.870 125.999 120.200 -0.119 0.000 2.465 53 E HA -0.085 4.265 4.350 -0.000 0.000 0.260 53 E C -0.227 176.224 176.600 -0.247 0.000 0.980 53 E CA 0.627 56.978 56.400 -0.081 0.000 0.927 53 E CB 0.184 29.828 29.700 -0.093 0.000 0.934 53 E HN 0.503 nan 8.360 nan 0.000 0.459 54 D N 1.849 121.946 120.400 -0.505 0.000 2.907 54 D HA -0.152 4.488 4.640 -0.000 0.000 0.226 54 D C -0.697 175.031 176.300 -0.953 0.000 1.141 54 D CA 1.459 54.721 54.000 -1.230 0.000 0.779 54 D CB -1.734 38.623 40.800 -0.739 0.000 1.095 54 D HN 0.512 nan 8.370 nan 0.000 0.430 55 T N -2.616 111.611 114.554 -0.546 0.000 2.924 55 T HA 0.743 5.093 4.350 -0.000 0.000 0.291 55 T C -0.487 174.168 174.700 -0.075 0.000 1.045 55 T CA -1.056 60.906 62.100 -0.229 0.000 1.015 55 T CB 2.752 71.501 68.868 -0.198 0.000 1.103 55 T HN 0.053 nan 8.240 nan 0.000 0.496 56 L N 1.528 122.766 121.223 0.025 0.000 2.482 56 L HA 0.722 5.062 4.340 -0.000 0.000 0.269 56 L C 0.352 177.211 176.870 -0.019 0.000 0.967 56 L CA -0.021 54.837 54.840 0.030 0.000 0.851 56 L CB 1.523 43.655 42.059 0.122 0.000 1.242 56 L HN 1.115 nan 8.230 nan 0.000 0.404 57 G N 2.077 110.845 108.800 -0.054 0.000 2.508 57 G HA2 0.210 4.170 3.960 -0.000 0.000 0.278 57 G HA3 0.210 4.170 3.960 -0.000 0.000 0.278 57 G C 0.096 174.971 174.900 -0.041 0.000 1.389 57 G CA 0.184 45.253 45.100 -0.052 0.000 1.050 57 G HN 0.769 nan 8.290 nan 0.000 0.522 58 D N -0.327 120.050 120.400 -0.039 0.000 2.310 58 D HA -0.008 4.632 4.640 -0.000 0.000 0.212 58 D C 0.799 177.078 176.300 -0.035 0.000 0.965 58 D CA 1.153 55.134 54.000 -0.033 0.000 0.879 58 D CB 0.223 41.006 40.800 -0.029 0.000 0.921 58 D HN 0.443 nan 8.370 nan 0.000 0.510 59 D N -0.948 119.425 120.400 -0.045 0.000 2.538 59 D HA 0.186 4.826 4.640 -0.000 0.000 0.231 59 D C 1.287 177.551 176.300 -0.060 0.000 1.229 59 D CA -0.227 53.742 54.000 -0.051 0.000 0.828 59 D CB 0.088 40.854 40.800 -0.057 0.000 1.035 59 D HN 0.177 nan 8.370 nan 0.000 0.495 60 G N 0.866 109.632 108.800 -0.057 0.000 2.168 60 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 60 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 60 G C -0.492 174.346 174.900 -0.103 0.000 0.997 60 G CA 0.262 45.324 45.100 -0.062 0.000 0.708 60 G HN 0.407 nan 8.290 nan 0.000 0.520 61 D N 0.493 120.817 120.400 -0.126 0.000 2.362 61 D HA 0.513 5.153 4.640 -0.000 0.000 0.247 61 D C -1.975 174.182 176.300 -0.239 0.000 1.050 61 D CA -1.479 52.389 54.000 -0.219 0.000 0.839 61 D CB 2.180 42.895 40.800 -0.142 0.000 1.283 61 D HN 0.053 nan 8.370 nan 0.000 0.477 62 P HA 0.014 nan 4.420 nan 0.000 0.269 62 P C -0.058 177.152 177.300 -0.150 0.000 1.215 62 P CA -0.669 62.267 63.100 -0.273 0.000 0.780 62 P CB 0.760 32.232 31.700 -0.381 0.000 0.898 63 L N 3.109 124.266 121.223 -0.110 0.000 2.455 63 L HA 0.092 4.432 4.340 -0.000 0.000 0.272 63 L C 0.319 177.147 176.870 -0.070 0.000 1.174 63 L CA 0.567 55.346 54.840 -0.101 0.000 0.869 63 L CB -0.980 40.988 42.059 -0.150 0.000 1.130 63 L HN 0.268 nan 8.230 nan 0.000 0.474 64 D N 3.610 123.975 120.400 -0.059 0.000 2.372 64 D HA 0.527 5.167 4.640 -0.000 0.000 0.243 64 D C -0.410 175.825 176.300 -0.109 0.000 1.121 64 D CA 0.313 54.263 54.000 -0.082 0.000 0.898 64 D CB 1.302 42.086 40.800 -0.025 0.000 1.202 64 D HN 0.727 nan 8.370 nan 0.000 0.428 65 A N 1.836 124.551 122.820 -0.175 0.000 2.449 65 A HA 0.651 4.971 4.320 -0.000 0.000 0.302 65 A C -1.079 176.477 177.584 -0.047 0.000 1.048 65 A CA -0.681 51.302 52.037 -0.089 0.000 0.708 65 A CB 0.989 19.938 19.000 -0.085 0.000 1.274 65 A HN 0.462 nan 8.150 nan 0.000 0.410 66 L N 1.811 123.078 121.223 0.074 0.000 2.307 66 L HA 0.669 5.009 4.340 -0.000 0.000 0.284 66 L C -0.841 176.058 176.870 0.049 0.000 1.023 66 L CA -0.956 53.962 54.840 0.130 0.000 0.810 66 L CB 1.890 44.075 42.059 0.211 0.000 1.231 66 L HN 0.421 nan 8.230 nan 0.000 0.423 67 V N 4.076 123.994 119.914 0.007 0.000 2.444 67 V HA 0.332 4.452 4.120 -0.000 0.000 0.294 67 V C -0.226 175.795 176.094 -0.121 0.000 1.022 67 V CA -0.652 61.597 62.300 -0.084 0.000 0.850 67 V CB 1.849 33.611 31.823 -0.102 0.000 0.992 67 V HN 0.376 nan 8.190 nan 0.000 0.426 68 L N 6.454 127.529 121.223 -0.246 0.000 2.313 68 L HA 0.516 4.856 4.340 -0.000 0.000 0.282 68 L C -0.184 176.488 176.870 -0.329 0.000 1.092 68 L CA 0.547 55.227 54.840 -0.267 0.000 0.831 68 L CB 0.375 42.195 42.059 -0.397 0.000 1.159 68 L HN 0.475 nan 8.230 nan 0.000 0.442 69 L N 5.266 126.488 121.223 -0.002 0.000 2.409 69 L HA 0.503 4.843 4.340 -0.000 0.000 0.262 69 L C -1.272 175.758 176.870 0.266 0.000 0.992 69 L CA -1.293 53.626 54.840 0.131 0.000 0.817 69 L CB 2.170 44.247 42.059 0.031 0.000 1.350 69 L HN 0.382 nan 8.230 nan 0.000 0.411 70 P HA -0.092 nan 4.420 nan 0.000 0.217 70 P C -0.089 177.266 177.300 0.092 0.000 1.150 70 P CA 1.015 64.223 63.100 0.180 0.000 0.832 70 P CB 0.468 32.250 31.700 0.137 0.000 0.787 71 Q N 0.025 119.863 119.800 0.064 0.000 2.323 71 Q HA 0.410 4.750 4.340 -0.000 0.000 0.271 71 Q C -2.700 173.285 176.000 -0.025 0.000 1.048 71 Q CA -2.502 53.308 55.803 0.012 0.000 0.792 71 Q CB 2.159 30.899 28.738 0.004 0.000 1.280 71 Q HN -0.055 nan 8.270 nan 0.000 0.441 72 P HA 0.033 nan 4.420 nan 0.000 0.269 72 P C -0.415 176.763 177.300 -0.202 0.000 1.209 72 P CA -0.158 62.877 63.100 -0.107 0.000 0.776 72 P CB 0.567 32.198 31.700 -0.114 0.000 0.876 73 V N -0.200 119.602 119.914 -0.186 0.000 3.503 73 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 73 V C 0.177 176.044 176.094 -0.379 0.000 1.102 73 V CA -0.703 61.460 62.300 -0.229 0.000 0.979 73 V CB -0.145 31.637 31.823 -0.069 0.000 1.240 73 V HN 0.232 nan 8.190 nan 0.000 0.444 74 F N -0.205 119.718 119.950 -0.045 0.000 2.399 74 F HA 0.636 5.163 4.527 -0.000 0.000 0.328 74 F C -2.158 173.580 175.800 -0.103 0.000 1.084 74 F CA -2.431 55.523 58.000 -0.076 0.000 1.053 74 F CB 0.768 39.723 39.000 -0.074 0.000 1.209 74 F HN 0.281 nan 8.300 nan 0.000 0.502 75 P HA 0.156 nan 4.420 nan 0.000 0.265 75 P C 0.609 177.898 177.300 -0.019 0.000 1.193 75 P CA 1.010 64.072 63.100 -0.064 0.000 0.765 75 P CB 0.519 32.056 31.700 -0.272 0.000 0.823 76 G N 1.069 109.860 108.800 -0.014 0.000 2.213 76 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.226 76 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.226 76 G C 0.051 174.941 174.900 -0.018 0.000 0.992 76 G CA -0.210 44.884 45.100 -0.009 0.000 0.632 76 G HN 0.533 nan 8.290 nan 0.000 0.511 77 V N 2.461 122.372 119.914 -0.005 0.000 2.572 77 V HA 0.406 4.526 4.120 -0.000 0.000 0.291 77 V C 1.212 177.276 176.094 -0.050 0.000 1.039 77 V CA -0.094 62.204 62.300 -0.002 0.000 1.055 77 V CB 1.380 33.228 31.823 0.042 0.000 0.969 77 V HN 0.350 nan 8.190 nan 0.000 0.482 78 L N 5.678 126.872 121.223 -0.049 0.000 2.349 78 L HA 0.503 4.843 4.340 -0.000 0.000 0.275 78 L C -0.127 176.706 176.870 -0.062 0.000 1.115 78 L CA 0.011 54.808 54.840 -0.073 0.000 0.820 78 L CB 1.526 43.552 42.059 -0.055 0.000 1.135 78 L HN 0.573 nan 8.230 nan 0.000 0.445 79 V N 3.316 123.182 119.914 -0.079 0.000 2.577 79 V HA 0.744 4.864 4.120 -0.000 0.000 0.303 79 V C -0.060 175.986 176.094 -0.081 0.000 1.042 79 V CA -0.543 61.713 62.300 -0.073 0.000 0.872 79 V CB 1.754 33.530 31.823 -0.080 0.000 0.998 79 V HN 0.805 nan 8.190 nan 0.000 0.423 80 A N 5.544 128.314 122.820 -0.084 0.000 2.404 80 A HA 0.882 5.202 4.320 -0.000 0.000 0.273 80 A C 0.429 177.905 177.584 -0.180 0.000 1.144 80 A CA 0.424 52.394 52.037 -0.112 0.000 0.806 80 A CB 0.173 19.118 19.000 -0.091 0.000 1.080 80 A HN 2.257 nan 8.150 nan 0.000 0.509 81 A N 3.175 125.822 122.820 -0.290 0.000 2.527 81 A HA 0.914 5.234 4.320 -0.000 0.000 0.293 81 A C -0.236 176.926 177.584 -0.705 0.000 1.117 81 A CA -0.873 50.931 52.037 -0.388 0.000 0.723 81 A CB 1.283 20.133 19.000 -0.250 0.000 1.313 81 A HN 1.242 nan 8.150 nan 0.000 0.411 82 R N 0.059 120.233 120.500 -0.544 0.000 2.795 82 R HA 0.776 5.116 4.340 -0.000 0.000 0.275 82 R C -3.228 172.907 176.300 -0.275 0.000 0.981 82 R CA -1.854 53.923 56.100 -0.538 0.000 0.917 82 R CB 2.086 32.199 30.300 -0.311 0.000 1.202 82 R HN 0.408 nan 8.270 nan 0.000 0.469 83 P HA 0.077 nan 4.420 nan 0.000 0.288 83 P C 0.313 177.630 177.300 0.028 0.000 1.267 83 P CA -0.660 62.493 63.100 0.088 0.000 0.815 83 P CB 1.768 33.611 31.700 0.238 0.000 0.989 84 V N -0.352 119.583 119.914 0.035 0.000 3.548 84 V HA 0.667 4.787 4.120 -0.000 0.000 0.279 84 V C 0.455 176.580 176.094 0.052 0.000 1.446 84 V CA 0.750 63.059 62.300 0.015 0.000 1.023 84 V CB 0.033 31.837 31.823 -0.032 0.000 0.820 84 V HN 0.734 nan 8.190 nan 0.000 0.438 85 G N -0.037 108.828 108.800 0.110 0.000 2.325 85 G HA2 0.537 4.497 3.960 -0.000 0.000 0.295 85 G HA3 0.537 4.497 3.960 -0.000 0.000 0.295 85 G C -1.701 173.344 174.900 0.242 0.000 1.274 85 G CA -0.175 45.030 45.100 0.175 0.000 0.857 85 G HN 0.515 nan 8.290 nan 0.000 0.499 86 M N -0.047 119.747 119.600 0.323 0.000 2.365 86 M HA 0.652 5.132 4.480 -0.000 0.000 0.287 86 M C -2.115 174.305 176.300 0.200 0.000 1.154 86 M CA -0.813 54.629 55.300 0.236 0.000 0.941 86 M CB 2.144 34.804 32.600 0.101 0.000 1.704 86 M HN 0.574 nan 8.290 nan 0.000 0.479 87 F N 4.629 124.458 119.950 -0.202 0.000 2.390 87 F HA 0.532 5.059 4.527 -0.000 0.000 0.361 87 F C -0.454 175.113 175.800 -0.390 0.000 1.124 87 F CA -0.184 57.424 58.000 -0.653 0.000 1.149 87 F CB 0.578 39.032 39.000 -0.911 0.000 1.160 87 F HN 0.542 nan 8.300 nan 0.000 0.501 88 R N 7.446 127.484 120.500 -0.769 0.000 2.229 88 R HA 0.498 4.838 4.340 -0.000 0.000 0.328 88 R C -0.610 175.207 176.300 -0.805 0.000 1.009 88 R CA -0.478 55.271 56.100 -0.584 0.000 0.864 88 R CB 1.228 31.326 30.300 -0.335 0.000 1.085 88 R HN 0.821 nan 8.270 nan 0.000 0.453 89 M N 2.825 122.081 119.600 -0.573 0.000 2.433 89 M HA 0.395 4.875 4.480 -0.000 0.000 0.290 89 M C -1.776 174.399 176.300 -0.208 0.000 1.173 89 M CA -0.844 54.184 55.300 -0.453 0.000 0.905 89 M CB 2.185 34.515 32.600 -0.450 0.000 1.692 89 M HN 0.289 nan 8.290 nan 0.000 0.462 90 V N 4.582 124.415 119.914 -0.135 0.000 2.350 90 V HA 0.385 4.505 4.120 -0.000 0.000 0.285 90 V C -0.528 175.549 176.094 -0.028 0.000 1.014 90 V CA -0.534 61.728 62.300 -0.064 0.000 0.831 90 V CB 1.070 32.869 31.823 -0.040 0.000 1.000 90 V HN 0.992 nan 8.190 nan 0.000 0.433 91 D N 3.789 124.153 120.400 -0.061 0.000 2.538 91 D HA 0.205 4.845 4.640 -0.000 0.000 0.262 91 D C 1.217 177.297 176.300 -0.367 0.000 1.186 91 D CA -0.240 53.664 54.000 -0.160 0.000 1.090 91 D CB 0.357 41.081 40.800 -0.126 0.000 1.187 91 D HN 0.360 nan 8.370 nan 0.000 0.614 92 E N -0.305 119.480 120.200 -0.690 0.000 2.285 92 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 92 E C 0.863 177.167 176.600 -0.492 0.000 0.997 92 E CA 1.028 56.892 56.400 -0.894 0.000 0.845 92 E CB -0.770 28.273 29.700 -1.095 0.000 0.782 92 E HN 0.638 nan 8.360 nan 0.000 0.491 93 H N 0.789 119.741 119.070 -0.196 0.000 2.538 93 H HA 0.343 4.899 4.556 -0.000 0.000 0.286 93 H C 0.972 176.254 175.328 -0.076 0.000 1.035 93 H CA 0.004 55.989 56.048 -0.106 0.000 1.169 93 H CB 0.408 30.127 29.762 -0.072 0.000 1.417 93 H HN 0.440 nan 8.280 nan 0.000 0.567 94 G N 0.103 108.895 108.800 -0.013 0.000 2.584 94 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.229 94 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.229 94 G C 0.528 175.421 174.900 -0.012 0.000 1.320 94 G CA -0.716 44.381 45.100 -0.004 0.000 0.891 94 G HN 0.598 nan 8.290 nan 0.000 0.573 95 G N -0.158 108.630 108.800 -0.020 0.000 2.474 95 G HA2 0.456 4.416 3.960 -0.000 0.000 0.233 95 G HA3 0.456 4.416 3.960 -0.000 0.000 0.233 95 G C -0.142 174.736 174.900 -0.037 0.000 1.278 95 G CA 1.283 46.358 45.100 -0.043 0.000 0.861 95 G HN 1.161 nan 8.290 nan 0.000 0.567 96 D N 1.066 121.428 120.400 -0.063 0.000 2.871 96 D HA 0.227 4.867 4.640 -0.000 0.000 0.209 96 D C -1.610 174.633 176.300 -0.095 0.000 1.292 96 D CA -0.540 53.432 54.000 -0.047 0.000 0.869 96 D CB 1.868 42.670 40.800 0.003 0.000 1.663 96 D HN 0.212 nan 8.370 nan 0.000 0.557 97 D N 1.950 122.302 120.400 -0.080 0.000 2.340 97 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 97 D C -0.464 175.805 176.300 -0.051 0.000 1.001 97 D CA -0.343 53.598 54.000 -0.098 0.000 0.888 97 D CB 1.815 42.560 40.800 -0.091 0.000 1.310 97 D HN 0.180 nan 8.370 nan 0.000 0.474 98 K N 0.771 121.157 120.400 -0.023 0.000 2.640 98 K HA 0.358 4.678 4.320 -0.000 0.000 0.245 98 K C -1.076 175.566 176.600 0.069 0.000 0.962 98 K CA -0.704 55.596 56.287 0.021 0.000 0.896 98 K CB 2.181 34.695 32.500 0.023 0.000 1.147 98 K HN 0.097 nan 8.250 nan 0.000 0.445 99 V N 3.852 123.790 119.914 0.040 0.000 2.521 99 V HA 0.042 4.162 4.120 -0.000 0.000 0.286 99 V C 0.136 176.316 176.094 0.143 0.000 1.034 99 V CA -0.456 61.894 62.300 0.084 0.000 1.045 99 V CB 0.441 32.277 31.823 0.022 0.000 0.974 99 V HN 0.532 nan 8.190 nan 0.000 0.480 100 L N 6.780 128.124 121.223 0.201 0.000 2.281 100 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 100 L C -0.118 176.809 176.870 0.093 0.000 1.074 100 L CA 0.642 55.590 54.840 0.180 0.000 0.817 100 L CB 0.476 42.685 42.059 0.251 0.000 1.168 100 L HN 0.820 nan 8.230 nan 0.000 0.434 101 C N 3.950 123.264 119.300 0.023 0.000 2.667 101 C HA 0.857 5.316 4.460 -0.000 0.000 0.323 101 C C -0.012 174.835 174.990 -0.239 0.000 1.214 101 C CA -0.891 58.090 59.018 -0.062 0.000 1.721 101 C CB 1.705 29.438 27.740 -0.012 0.000 2.275 101 C HN 0.738 nan 8.230 nan 0.000 0.491 102 V N -1.171 118.539 119.914 -0.339 0.000 3.046 102 V HA 0.723 4.843 4.120 -0.000 0.000 0.316 102 V C -3.061 172.722 176.094 -0.518 0.000 1.104 102 V CA -2.729 59.193 62.300 -0.630 0.000 1.006 102 V CB 1.168 32.602 31.823 -0.648 0.000 1.058 102 V HN 0.702 nan 8.190 nan 0.000 0.440 103 P HA 0.320 nan 4.420 nan 0.000 0.267 103 P C -0.285 176.896 177.300 -0.199 0.000 1.205 103 P CA 0.475 63.377 63.100 -0.331 0.000 0.765 103 P CB 0.437 31.996 31.700 -0.235 0.000 0.828 104 A N 3.523 126.242 122.820 -0.168 0.000 2.388 104 A HA 0.493 4.813 4.320 -0.000 0.000 0.257 104 A C 1.497 179.048 177.584 -0.054 0.000 1.095 104 A CA 0.367 52.326 52.037 -0.130 0.000 0.791 104 A CB -0.937 17.964 19.000 -0.166 0.000 1.029 104 A HN 0.831 nan 8.150 nan 0.000 0.489 105 G N 1.069 109.851 108.800 -0.029 0.000 2.187 105 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.261 105 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.261 105 G C 0.026 174.947 174.900 0.036 0.000 1.000 105 G CA 0.662 45.763 45.100 0.001 0.000 0.718 105 G HN 1.019 nan 8.290 nan 0.000 0.519 106 D N 0.256 120.703 120.400 0.080 0.000 2.443 106 D HA 0.396 5.036 4.640 -0.000 0.000 0.221 106 D C -0.395 176.007 176.300 0.169 0.000 1.097 106 D CA -2.016 52.072 54.000 0.147 0.000 0.865 106 D CB 1.385 42.341 40.800 0.260 0.000 1.034 106 D HN 0.146 nan 8.370 nan 0.000 0.511 107 P HA -0.100 nan 4.420 nan 0.000 0.225 107 P C 1.044 178.382 177.300 0.064 0.000 1.148 107 P CA 0.460 63.604 63.100 0.074 0.000 0.779 107 P CB 0.386 32.108 31.700 0.037 0.000 0.780 108 R N -1.523 118.989 120.500 0.021 0.000 2.241 108 R HA -0.088 4.252 4.340 -0.000 0.000 0.224 108 R C 1.273 177.471 176.300 -0.171 0.000 1.101 108 R CA 1.191 57.213 56.100 -0.130 0.000 0.995 108 R CB -0.463 29.681 30.300 -0.259 0.000 0.870 108 R HN 0.359 nan 8.270 nan 0.000 0.463 109 W N -0.490 120.866 121.300 0.093 0.000 3.132 109 W HA 0.162 4.822 4.660 -0.000 0.000 0.364 109 W C 0.776 177.278 176.519 -0.029 0.000 1.129 109 W CA -0.645 56.714 57.345 0.024 0.000 1.815 109 W CB 0.481 29.916 29.460 -0.043 0.000 1.099 109 W HN -0.058 nan 8.180 nan 0.000 0.605 110 D N -0.046 120.488 120.400 0.223 0.000 2.182 110 D HA -0.221 4.419 4.640 -0.000 0.000 0.201 110 D C 2.194 178.563 176.300 0.116 0.000 0.986 110 D CA 1.464 55.546 54.000 0.137 0.000 0.847 110 D CB -0.406 40.458 40.800 0.107 0.000 0.942 110 D HN 0.374 nan 8.370 nan 0.000 0.467 111 H N -0.614 118.481 119.070 0.042 0.000 2.559 111 H HA 0.053 4.609 4.556 -0.000 0.000 0.273 111 H C 0.080 175.436 175.328 0.047 0.000 1.000 111 H CA 0.290 56.353 56.048 0.025 0.000 1.195 111 H CB -0.415 29.343 29.762 -0.006 0.000 1.368 111 H HN -0.086 nan 8.280 nan 0.000 0.592 112 V N 2.496 122.213 119.914 -0.328 0.000 2.294 112 V HA 0.103 4.223 4.120 -0.000 0.000 0.272 112 V C 0.335 176.382 176.094 -0.079 0.000 1.027 112 V CA -0.198 61.972 62.300 -0.217 0.000 0.823 112 V CB 1.464 33.178 31.823 -0.182 0.000 1.030 112 V HN 0.216 nan 8.190 nan 0.000 0.457 113 Q N 2.081 121.849 119.800 -0.053 0.000 2.342 113 Q HA 0.300 4.640 4.340 -0.000 0.000 0.261 113 Q C 0.240 176.229 176.000 -0.019 0.000 0.841 113 Q CA 0.565 56.352 55.803 -0.025 0.000 0.969 113 Q CB 0.837 29.570 28.738 -0.008 0.000 1.136 113 Q HN 0.796 nan 8.270 nan 0.000 0.528 114 D N -1.983 118.402 120.400 -0.024 0.000 2.664 114 D HA 0.155 4.795 4.640 -0.000 0.000 0.292 114 D C 0.486 176.767 176.300 -0.033 0.000 1.214 114 D CA -0.300 53.692 54.000 -0.013 0.000 0.932 114 D CB 1.097 41.897 40.800 -0.000 0.000 1.420 114 D HN -0.015 nan 8.370 nan 0.000 0.471 115 I N -0.472 120.084 120.570 -0.023 0.000 2.700 115 I HA 0.126 4.296 4.170 -0.000 0.000 0.261 115 I C 2.058 178.117 176.117 -0.097 0.000 1.219 115 I CA 1.059 62.315 61.300 -0.073 0.000 1.463 115 I CB -0.844 37.128 38.000 -0.046 0.000 1.092 115 I HN 0.378 nan 8.210 nan 0.000 0.452 116 G N 0.721 109.489 108.800 -0.054 0.000 2.470 116 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 116 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 116 G C 1.198 176.062 174.900 -0.061 0.000 1.121 116 G CA 0.858 45.929 45.100 -0.049 0.000 0.766 116 G HN 0.429 nan 8.290 nan 0.000 0.553 117 D N -0.266 120.094 120.400 -0.066 0.000 2.340 117 D HA 0.097 4.736 4.640 -0.000 0.000 0.220 117 D C 0.522 176.769 176.300 -0.089 0.000 1.039 117 D CA 0.143 54.108 54.000 -0.058 0.000 0.866 117 D CB 0.835 41.598 40.800 -0.060 0.000 0.913 117 D HN 0.095 nan 8.370 nan 0.000 0.523 118 V N 2.754 122.582 119.914 -0.144 0.000 2.394 118 V HA 0.250 4.370 4.120 -0.000 0.000 0.282 118 V C -2.124 173.801 176.094 -0.281 0.000 1.031 118 V CA -1.714 60.463 62.300 -0.204 0.000 0.881 118 V CB 1.685 33.350 31.823 -0.263 0.000 0.982 118 V HN -0.117 nan 8.190 nan 0.000 0.451 119 P HA 0.207 nan 4.420 nan 0.000 0.271 119 P C 0.692 177.656 177.300 -0.559 0.000 1.216 119 P CA -0.147 62.664 63.100 -0.481 0.000 0.776 119 P CB 0.923 32.157 31.700 -0.776 0.000 0.881 120 A N 3.661 126.300 122.820 -0.301 0.000 1.927 120 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 120 A C 1.772 179.269 177.584 -0.144 0.000 1.185 120 A CA 2.190 54.120 52.037 -0.180 0.000 0.639 120 A CB -1.819 17.165 19.000 -0.028 0.000 0.820 120 A HN 0.709 nan 8.150 nan 0.000 0.451 121 F N -0.018 119.923 119.950 -0.015 0.000 2.269 121 F HA -0.008 4.519 4.527 0.000 0.000 0.301 121 F C 1.750 177.550 175.800 0.001 0.000 1.082 121 F CA 1.517 59.517 58.000 0.001 0.000 1.360 121 F CB -0.733 38.267 39.000 -0.001 0.000 1.041 121 F HN 0.277 nan 8.300 nan 0.000 0.512 122 E N 1.257 121.171 120.200 -0.477 0.000 2.051 122 E HA -0.025 4.325 4.350 -0.000 0.000 0.189 122 E C 2.064 178.574 176.600 -0.150 0.000 0.979 122 E CA 1.150 57.390 56.400 -0.266 0.000 0.803 122 E CB -0.448 28.983 29.700 -0.447 0.000 0.761 122 E HN 0.507 nan 8.360 nan 0.000 0.451 123 L N 0.802 121.852 121.223 -0.288 0.000 2.042 123 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 123 L C 1.887 178.850 176.870 0.155 0.000 1.076 123 L CA 1.422 56.063 54.840 -0.331 0.000 0.749 123 L CB -0.475 41.071 42.059 -0.856 0.000 0.893 123 L HN 0.148 nan 8.230 nan 0.000 0.432 124 D N 0.173 120.653 120.400 0.133 0.000 2.144 124 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 124 D C 2.233 178.689 176.300 0.261 0.000 0.984 124 D CA 1.438 55.587 54.000 0.247 0.000 0.834 124 D CB -0.074 40.840 40.800 0.189 0.000 0.955 124 D HN 0.320 nan 8.370 nan 0.000 0.465 125 A N 0.516 123.451 122.820 0.192 0.000 1.873 125 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 125 A C 2.337 180.042 177.584 0.201 0.000 1.186 125 A CA 0.859 53.003 52.037 0.178 0.000 0.616 125 A CB -0.724 18.357 19.000 0.135 0.000 0.823 125 A HN 0.171 nan 8.150 nan 0.000 0.442 126 I N -0.219 120.460 120.570 0.183 0.000 2.163 126 I HA -0.297 3.873 4.170 -0.000 0.000 0.243 126 I C 2.546 178.768 176.117 0.175 0.000 1.085 126 I CA 2.017 63.419 61.300 0.170 0.000 1.347 126 I CB -0.196 37.967 38.000 0.271 0.000 1.044 126 I HN 0.397 nan 8.210 nan 0.000 0.408 127 K N 0.048 120.603 120.400 0.259 0.000 2.097 127 K HA -0.278 4.042 4.320 -0.000 0.000 0.206 127 K C 2.404 179.174 176.600 0.282 0.000 1.049 127 K CA 1.495 57.919 56.287 0.229 0.000 0.933 127 K CB -0.304 32.499 32.500 0.505 0.000 0.717 127 K HN 0.420 nan 8.250 nan 0.000 0.442 128 H N -0.163 119.040 119.070 0.221 0.000 2.387 128 H HA -0.174 4.382 4.556 -0.000 0.000 0.299 128 H C 1.915 177.357 175.328 0.189 0.000 1.090 128 H CA 1.854 58.046 56.048 0.240 0.000 1.332 128 H CB -0.207 29.692 29.762 0.229 0.000 1.386 128 H HN 0.311 nan 8.280 nan 0.000 0.516 129 F N 0.738 120.694 119.950 0.010 0.000 2.069 129 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 129 F C 1.946 177.499 175.800 -0.411 0.000 1.113 129 F CA 1.673 59.496 58.000 -0.294 0.000 1.214 129 F CB -0.788 37.844 39.000 -0.613 0.000 0.978 129 F HN 0.017 nan 8.300 nan 0.000 0.474 130 F N -0.379 119.520 119.950 -0.085 0.000 2.407 130 F HA -0.088 4.439 4.527 0.000 0.000 0.299 130 F C 2.220 178.049 175.800 0.049 0.000 1.097 130 F CA 0.838 58.777 58.000 -0.102 0.000 1.422 130 F CB -0.996 38.058 39.000 0.089 0.000 1.067 130 F HN -0.174 nan 8.300 nan 0.000 0.539 131 V N -1.008 118.936 119.914 0.049 0.000 2.548 131 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 131 V C 1.925 177.793 176.094 -0.378 0.000 1.055 131 V CA 1.739 63.925 62.300 -0.190 0.000 1.065 131 V CB -0.482 31.104 31.823 -0.395 0.000 0.681 131 V HN 0.412 nan 8.190 nan 0.000 0.462 132 H N -1.914 117.048 119.070 -0.179 0.000 2.885 132 H HA 0.080 4.636 4.556 -0.000 0.000 0.260 132 H C 2.117 177.311 175.328 -0.223 0.000 0.985 132 H CA 0.753 56.666 56.048 -0.224 0.000 1.210 132 H CB 0.133 29.690 29.762 -0.341 0.000 1.466 132 H HN 0.661 nan 8.280 nan 0.000 0.493 133 Y N 2.205 122.212 120.300 -0.488 0.000 2.315 133 Y HA -0.067 4.483 4.550 -0.000 0.000 0.288 133 Y C 1.151 176.866 175.900 -0.308 0.000 1.154 133 Y CA 0.802 58.536 58.100 -0.611 0.000 1.229 133 Y CB -0.332 37.309 38.460 -1.364 0.000 0.980 133 Y HN -0.132 nan 8.280 nan 0.000 0.540 134 K N 0.310 120.339 120.400 -0.618 0.000 2.437 134 K HA 0.046 4.366 4.320 -0.000 0.000 0.205 134 K C 0.479 176.930 176.600 -0.248 0.000 1.026 134 K CA 0.264 56.245 56.287 -0.511 0.000 1.153 134 K CB 0.215 32.338 32.500 -0.629 0.000 0.863 134 K HN 0.198 nan 8.250 nan 0.000 0.502 135 D N 1.210 121.521 120.400 -0.149 0.000 2.182 135 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 135 D C 1.131 177.391 176.300 -0.067 0.000 0.986 135 D CA 1.126 55.088 54.000 -0.063 0.000 0.847 135 D CB 0.215 41.019 40.800 0.007 0.000 0.942 135 D HN 0.208 nan 8.370 nan 0.000 0.467 136 L N 0.270 121.447 121.223 -0.078 0.000 2.685 136 L HA 0.222 4.562 4.340 -0.000 0.000 0.233 136 L C 0.238 177.002 176.870 -0.177 0.000 1.173 136 L CA -0.008 54.789 54.840 -0.072 0.000 0.961 136 L CB 0.201 42.262 42.059 0.004 0.000 1.217 136 L HN -0.201 nan 8.230 nan 0.000 0.478 137 E N 1.284 121.349 120.200 -0.225 0.000 2.141 137 E HA 0.286 4.636 4.350 -0.000 0.000 0.259 137 E C -2.322 174.143 176.600 -0.224 0.000 0.883 137 E CA -2.122 54.075 56.400 -0.338 0.000 0.744 137 E CB 1.547 31.034 29.700 -0.355 0.000 1.150 137 E HN -0.068 nan 8.360 nan 0.000 0.420 138 P HA -0.016 nan 4.420 nan 0.000 0.264 138 P C 0.711 177.947 177.300 -0.106 0.000 1.183 138 P CA 0.944 63.972 63.100 -0.120 0.000 0.763 138 P CB 0.717 32.352 31.700 -0.108 0.000 0.807 139 G N 2.179 110.948 108.800 -0.052 0.000 2.304 139 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.252 139 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.252 139 G C -0.046 174.796 174.900 -0.097 0.000 1.014 139 G CA -0.001 45.077 45.100 -0.037 0.000 0.619 139 G HN 0.570 nan 8.290 nan 0.000 0.525 140 K N 0.610 120.919 120.400 -0.152 0.000 2.258 140 K HA 0.619 4.939 4.320 -0.000 0.000 0.284 140 K C -0.223 176.296 176.600 -0.134 0.000 1.051 140 K CA -0.095 56.032 56.287 -0.268 0.000 0.923 140 K CB 0.883 33.219 32.500 -0.272 0.000 1.046 140 K HN 0.556 nan 8.250 nan 0.000 0.474 141 F N -1.352 118.508 119.950 -0.151 0.000 2.745 141 F HA 0.675 5.202 4.527 -0.000 0.000 0.316 141 F C -1.444 174.295 175.800 -0.101 0.000 1.155 141 F CA -1.358 56.568 58.000 -0.123 0.000 0.937 141 F CB 0.820 39.758 39.000 -0.102 0.000 1.361 141 F HN 0.094 nan 8.300 nan 0.000 0.472 142 V N 0.962 121.064 119.914 0.313 0.000 2.789 142 V HA 0.475 4.595 4.120 -0.000 0.000 0.311 142 V C -0.169 176.042 176.094 0.195 0.000 1.073 142 V CA -0.446 61.962 62.300 0.180 0.000 0.921 142 V CB 1.794 33.659 31.823 0.070 0.000 1.009 142 V HN 0.980 nan 8.190 nan 0.000 0.426 143 K N 3.541 124.025 120.400 0.140 0.000 2.443 143 K HA 0.554 4.873 4.320 -0.000 0.000 0.200 143 K C 1.097 177.700 176.600 0.005 0.000 1.278 143 K CA 1.156 57.493 56.287 0.083 0.000 0.925 143 K CB 0.727 33.313 32.500 0.143 0.000 1.225 143 K HN 0.627 nan 8.250 nan 0.000 0.514 144 A N 0.972 123.774 122.820 -0.031 0.000 2.213 144 A HA 0.697 5.017 4.320 -0.000 0.000 0.220 144 A C 0.185 177.695 177.584 -0.122 0.000 2.232 144 A CA 0.454 52.445 52.037 -0.077 0.000 1.017 144 A CB -0.582 18.358 19.000 -0.100 0.000 1.372 144 A HN 0.890 nan 8.150 nan 0.000 0.614 145 A N 0.830 123.498 122.820 -0.252 0.000 1.641 145 A HA 0.169 4.489 4.320 -0.000 0.000 0.211 145 A C -0.349 177.036 177.584 -0.333 0.000 1.300 145 A CA 0.931 52.721 52.037 -0.412 0.000 0.653 145 A CB -1.884 17.058 19.000 -0.097 0.000 1.164 145 A HN 1.280 nan 8.150 nan 0.000 0.206 146 D N 0.355 120.438 120.400 -0.528 0.000 2.752 146 D HA 0.693 5.333 4.640 -0.000 0.000 0.313 146 D C -0.542 175.522 176.300 -0.393 0.000 1.225 146 D CA -0.647 53.185 54.000 -0.281 0.000 0.976 146 D CB 0.547 41.300 40.800 -0.077 0.000 1.443 146 D HN 0.554 nan 8.370 nan 0.000 0.515 147 W N 0.221 121.560 121.300 0.065 0.000 2.606 147 W HA 0.562 5.222 4.660 -0.000 0.000 0.332 147 W C -0.114 176.434 176.519 0.048 0.000 1.052 147 W CA -0.594 56.814 57.345 0.105 0.000 1.223 147 W CB 1.961 31.506 29.460 0.142 0.000 1.383 147 W HN 0.389 nan 8.180 nan 0.000 0.524 148 V N -0.776 119.329 119.914 0.319 0.000 3.141 148 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 148 V C -0.506 175.700 176.094 0.187 0.000 1.157 148 V CA -1.151 61.258 62.300 0.183 0.000 1.041 148 V CB 1.551 33.426 31.823 0.087 0.000 1.071 148 V HN 0.563 nan 8.190 nan 0.000 0.441 149 D N 0.586 121.056 120.400 0.117 0.000 2.387 149 D HA 0.245 4.885 4.640 -0.000 0.000 0.251 149 D C 1.150 177.500 176.300 0.083 0.000 1.141 149 D CA -0.592 53.463 54.000 0.092 0.000 0.987 149 D CB 0.929 41.766 40.800 0.062 0.000 1.116 149 D HN 0.722 nan 8.370 nan 0.000 0.491 150 R N 0.357 120.897 120.500 0.067 0.000 2.133 150 R HA -0.268 4.072 4.340 -0.000 0.000 0.247 150 R C 1.785 178.118 176.300 0.056 0.000 1.151 150 R CA 1.829 57.965 56.100 0.061 0.000 0.971 150 R CB -0.700 29.623 30.300 0.039 0.000 0.866 150 R HN 0.593 nan 8.270 nan 0.000 0.447 151 A N 1.188 124.036 122.820 0.046 0.000 1.865 151 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 151 A C 1.959 179.566 177.584 0.039 0.000 1.191 151 A CA 1.746 53.807 52.037 0.039 0.000 0.623 151 A CB -0.481 18.538 19.000 0.032 0.000 0.826 151 A HN 0.552 nan 8.150 nan 0.000 0.444 152 E N -0.355 119.870 120.200 0.042 0.000 2.106 152 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 152 E C 2.354 178.976 176.600 0.036 0.000 0.984 152 E CA 0.730 57.150 56.400 0.034 0.000 0.806 152 E CB -0.302 29.418 29.700 0.033 0.000 0.750 152 E HN 0.613 nan 8.360 nan 0.000 0.458 153 A N 2.010 124.864 122.820 0.056 0.000 1.873 153 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 153 A C 1.985 179.601 177.584 0.054 0.000 1.193 153 A CA 1.731 53.805 52.037 0.062 0.000 0.629 153 A CB -0.576 18.483 19.000 0.098 0.000 0.826 153 A HN 0.183 nan 8.150 nan 0.000 0.447 154 E N -0.474 119.766 120.200 0.066 0.000 2.118 154 E HA -0.162 4.188 4.350 -0.000 0.000 0.195 154 E C 2.302 178.927 176.600 0.041 0.000 0.992 154 E CA 0.994 57.435 56.400 0.069 0.000 0.804 154 E CB -0.298 29.440 29.700 0.063 0.000 0.741 154 E HN 0.642 nan 8.360 nan 0.000 0.458 155 A N 1.311 124.147 122.820 0.028 0.000 1.873 155 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 155 A C 2.088 179.673 177.584 0.001 0.000 1.186 155 A CA 1.560 53.606 52.037 0.015 0.000 0.616 155 A CB -0.338 18.669 19.000 0.012 0.000 0.823 155 A HN 0.103 nan 8.150 nan 0.000 0.442 156 E N 0.134 120.330 120.200 -0.006 0.000 2.077 156 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 156 E C 1.887 178.460 176.600 -0.045 0.000 0.989 156 E CA 1.461 57.846 56.400 -0.026 0.000 0.800 156 E CB -0.580 29.101 29.700 -0.032 0.000 0.746 156 E HN 0.227 nan 8.360 nan 0.000 0.452 157 V N 0.640 120.521 119.914 -0.056 0.000 2.231 157 V HA -0.332 3.788 4.120 -0.000 0.000 0.248 157 V C 2.541 178.604 176.094 -0.051 0.000 1.054 157 V CA 2.337 64.578 62.300 -0.098 0.000 1.015 157 V CB -0.770 30.995 31.823 -0.098 0.000 0.638 157 V HN 0.326 nan 8.190 nan 0.000 0.444 158 Q N -0.079 119.715 119.800 -0.010 0.000 2.077 158 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 158 Q C 2.317 178.318 176.000 0.003 0.000 0.989 158 Q CA 2.013 57.820 55.803 0.007 0.000 0.853 158 Q CB -0.331 28.417 28.738 0.017 0.000 0.907 158 Q HN 0.524 nan 8.270 nan 0.000 0.418 159 R N -1.046 119.451 120.500 -0.005 0.000 2.096 159 R HA -0.042 4.297 4.340 -0.000 0.000 0.235 159 R C 2.389 178.688 176.300 -0.002 0.000 1.127 159 R CA 1.428 57.526 56.100 -0.003 0.000 0.968 159 R CB -0.194 30.100 30.300 -0.009 0.000 0.861 159 R HN 0.167 nan 8.270 nan 0.000 0.440 160 S N 0.063 115.751 115.700 -0.020 0.000 2.428 160 S HA -0.044 4.426 4.470 -0.000 0.000 0.230 160 S C 1.955 176.566 174.600 0.018 0.000 1.014 160 S CA 0.646 58.834 58.200 -0.018 0.000 0.957 160 S CB 0.136 63.296 63.200 -0.066 0.000 0.784 160 S HN 0.072 nan 8.310 nan 0.000 0.499 161 V N 1.395 121.314 119.914 0.009 0.000 2.379 161 V HA -0.100 4.020 4.120 -0.000 0.000 0.245 161 V C 2.367 178.526 176.094 0.108 0.000 1.044 161 V CA 1.611 63.941 62.300 0.051 0.000 1.036 161 V CB -0.500 31.337 31.823 0.024 0.000 0.664 161 V HN 0.328 nan 8.190 nan 0.000 0.453 162 E N -0.151 120.087 120.200 0.062 0.000 2.106 162 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 162 E C 2.408 179.036 176.600 0.047 0.000 0.984 162 E CA 0.896 57.327 56.400 0.051 0.000 0.806 162 E CB -0.183 29.534 29.700 0.027 0.000 0.750 162 E HN 0.380 nan 8.360 nan 0.000 0.458 163 R N -0.902 119.627 120.500 0.049 0.000 2.096 163 R HA -0.105 4.235 4.340 -0.000 0.000 0.235 163 R C 2.002 178.335 176.300 0.055 0.000 1.127 163 R CA 1.153 57.274 56.100 0.035 0.000 0.968 163 R CB -0.309 30.006 30.300 0.024 0.000 0.861 163 R HN 0.209 nan 8.270 nan 0.000 0.440 164 F N 1.563 121.490 119.950 -0.038 0.000 2.269 164 F HA -0.127 4.400 4.527 -0.000 0.000 0.301 164 F C 1.211 176.997 175.800 -0.024 0.000 1.082 164 F CA 1.438 59.417 58.000 -0.036 0.000 1.360 164 F CB 0.214 39.193 39.000 -0.036 0.000 1.041 164 F HN -0.174 nan 8.300 nan 0.000 0.512 165 K N 0.019 120.415 120.400 -0.007 0.000 2.417 165 K HA 0.335 4.655 4.320 -0.000 0.000 0.196 165 K C 0.311 176.853 176.600 -0.097 0.000 1.023 165 K CA 0.197 56.438 56.287 -0.075 0.000 1.122 165 K CB 0.228 32.741 32.500 0.022 0.000 0.850 165 K HN 0.217 nan 8.250 nan 0.000 0.521 166 A N 0.000 122.761 122.820 -0.099 0.000 2.254 166 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 166 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 166 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 166 A HN 0.000 nan 8.150 nan 0.000 0.486