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 3ibm_1_B DATA FIRST_RESID 7 DATA SEQUENCE EASRVLRERD YRWEGTEEEA XXXXXXXXXX XRRQTLVGRP AGQEAPAFET DATA SEQUENCE RYFEVEPGGY TTLERHEHTH VVMVVRGHAE VVLDDRVEPL TPLDCVYIAP DATA SEQUENCE HAWHQIHATG ANEPLGFLCI VDSDRDRPQR PDADDLARMC ADPAVARRIR DATA SEQUENCE TEGHHHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.660 176.600 0.100 0.000 1.382 7 E CA 0.000 56.464 56.400 0.107 0.000 0.976 7 E CB 0.000 29.788 29.700 0.147 0.000 0.812 8 A N 1.850 124.746 122.820 0.126 0.000 2.325 8 A HA 0.723 5.042 4.320 -0.001 0.000 0.333 8 A C 0.073 177.743 177.584 0.144 0.000 1.155 8 A CA -0.512 51.581 52.037 0.093 0.000 0.814 8 A CB 1.237 20.279 19.000 0.070 0.000 1.206 8 A HN 0.384 nan 8.150 nan 0.000 0.482 9 S N 0.513 116.237 115.700 0.039 0.000 2.576 9 S HA 0.369 4.838 4.470 -0.001 0.000 0.276 9 S C 0.170 174.838 174.600 0.112 0.000 1.339 9 S CA -0.053 58.153 58.200 0.009 0.000 1.039 9 S CB 0.272 63.426 63.200 -0.078 0.000 0.902 9 S HN 0.593 nan 8.310 nan 0.000 0.516 10 R N 1.248 121.855 120.500 0.179 0.000 2.621 10 R HA 0.528 4.868 4.340 -0.001 0.000 0.292 10 R C -1.560 174.810 176.300 0.116 0.000 0.969 10 R CA -0.628 55.561 56.100 0.148 0.000 0.887 10 R CB 1.805 32.205 30.300 0.167 0.000 1.180 10 R HN 0.370 nan 8.270 nan 0.000 0.450 11 V N 5.095 125.059 119.914 0.084 0.000 2.370 11 V HA 0.352 4.471 4.120 -0.001 0.000 0.283 11 V C -0.577 175.576 176.094 0.098 0.000 1.023 11 V CA -0.696 61.652 62.300 0.080 0.000 0.857 11 V CB 1.451 33.304 31.823 0.050 0.000 0.985 11 V HN 0.517 nan 8.190 nan 0.000 0.443 12 L N 6.358 127.666 121.223 0.141 0.000 2.356 12 L HA 0.513 4.853 4.340 -0.001 0.000 0.264 12 L C 0.503 177.506 176.870 0.222 0.000 1.029 12 L CA -0.081 54.878 54.840 0.199 0.000 0.897 12 L CB 0.712 42.928 42.059 0.261 0.000 1.256 12 L HN 0.478 nan 8.230 nan 0.000 0.444 13 R N 1.720 122.271 120.500 0.084 0.000 2.543 13 R HA 0.252 4.591 4.340 -0.001 0.000 0.277 13 R C 0.091 176.276 176.300 -0.192 0.000 1.074 13 R CA -0.393 55.691 56.100 -0.028 0.000 1.076 13 R CB 1.136 31.410 30.300 -0.045 0.000 0.993 13 R HN 0.431 nan 8.270 nan 0.000 0.459 14 E N 4.008 123.951 120.200 -0.430 0.000 2.179 14 E HA 0.205 4.554 4.350 -0.001 0.000 0.275 14 E C -1.065 175.209 176.600 -0.542 0.000 0.945 14 E CA -0.712 55.165 56.400 -0.872 0.000 0.792 14 E CB 1.047 29.882 29.700 -1.443 0.000 1.125 14 E HN 0.574 nan 8.360 nan 0.000 0.397 15 R N 3.132 123.353 120.500 -0.465 0.000 2.538 15 R HA 0.325 4.665 4.340 -0.001 0.000 0.292 15 R C -0.898 175.223 176.300 -0.299 0.000 1.008 15 R CA -0.734 55.167 56.100 -0.331 0.000 0.896 15 R CB 0.800 30.984 30.300 -0.193 0.000 1.187 15 R HN 0.367 nan 8.270 nan 0.000 0.440 16 D N 2.577 122.790 120.400 -0.312 0.000 2.701 16 D HA -0.234 4.405 4.640 -0.001 0.000 0.235 16 D C -0.633 175.637 176.300 -0.050 0.000 1.155 16 D CA 1.413 55.310 54.000 -0.171 0.000 0.649 16 D CB -1.082 39.699 40.800 -0.033 0.000 1.050 16 D HN 0.863 nan 8.370 nan 0.000 0.425 17 Y N -3.200 116.940 120.300 -0.268 0.000 3.929 17 Y HA -0.327 4.223 4.550 -0.001 0.000 0.225 17 Y C 0.716 176.564 175.900 -0.085 0.000 1.200 17 Y CA 0.693 58.646 58.100 -0.244 0.000 1.791 17 Y CB -1.249 37.229 38.460 0.031 0.000 1.561 17 Y HN 0.199 nan 8.280 nan 0.000 0.657 18 R N -0.120 120.289 120.500 -0.151 0.000 2.451 18 R HA 0.285 4.624 4.340 -0.001 0.000 0.307 18 R C -0.613 175.647 176.300 -0.067 0.000 0.965 18 R CA -0.685 55.447 56.100 0.053 0.000 0.865 18 R CB 0.812 31.131 30.300 0.030 0.000 1.174 18 R HN 0.261 nan 8.270 nan 0.000 0.455 19 W N 2.027 123.341 121.300 0.024 0.000 2.338 19 W HA 0.183 4.842 4.660 -0.001 0.000 0.307 19 W C 0.782 177.306 176.519 0.008 0.000 1.167 19 W CA -0.525 56.827 57.345 0.012 0.000 1.208 19 W CB 1.200 30.670 29.460 0.017 0.000 1.228 19 W HN 0.510 nan 8.180 nan 0.000 0.499 20 E N 1.160 121.445 120.200 0.143 0.000 2.480 20 E HA 0.207 4.556 4.350 -0.001 0.000 0.258 20 E C 1.108 177.772 176.600 0.107 0.000 0.984 20 E CA 1.846 58.300 56.400 0.090 0.000 0.930 20 E CB 0.169 29.898 29.700 0.047 0.000 0.936 20 E HN 0.680 nan 8.360 nan 0.000 0.466 21 G N 3.044 111.891 108.800 0.078 0.000 2.175 21 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.244 21 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.244 21 G C 0.255 175.191 174.900 0.059 0.000 0.982 21 G CA 0.364 45.501 45.100 0.061 0.000 0.641 21 G HN 0.990 nan 8.290 nan 0.000 0.527 22 T N -1.159 113.445 114.554 0.084 0.000 2.918 22 T HA 0.714 5.063 4.350 -0.001 0.000 0.286 22 T C -0.367 174.371 174.700 0.064 0.000 1.026 22 T CA -0.269 61.872 62.100 0.070 0.000 1.031 22 T CB 2.383 71.307 68.868 0.094 0.000 1.046 22 T HN 0.296 nan 8.240 nan 0.000 0.479 23 E N 1.125 121.350 120.200 0.041 0.000 2.231 23 E HA 0.467 4.817 4.350 -0.001 0.000 0.277 23 E C -0.916 175.708 176.600 0.041 0.000 0.999 23 E CA -0.816 55.606 56.400 0.037 0.000 0.827 23 E CB 0.925 30.637 29.700 0.020 0.000 1.101 23 E HN 0.680 nan 8.360 nan 0.000 0.393 24 E N 2.410 122.637 120.200 0.046 0.000 2.046 24 E HA 0.108 4.458 4.350 -0.001 0.000 0.279 24 E C -0.617 176.000 176.600 0.028 0.000 0.989 24 E CA -0.523 55.905 56.400 0.046 0.000 0.798 24 E CB 0.610 30.345 29.700 0.059 0.000 1.086 24 E HN 0.414 nan 8.360 nan 0.000 0.399 25 E N 2.279 122.491 120.200 0.019 0.000 2.191 25 E HA 0.620 4.969 4.350 -0.001 0.000 0.274 25 E C -0.452 176.153 176.600 0.009 0.000 0.948 25 E CA -1.038 55.368 56.400 0.010 0.000 0.802 25 E CB 1.652 31.353 29.700 0.002 0.000 1.137 25 E HN 0.359 nan 8.360 nan 0.000 0.397 39 R N 1.529 121.973 120.500 -0.093 0.000 2.445 39 R HA 0.478 4.818 4.340 -0.001 0.000 0.308 39 R C -1.146 175.020 176.300 -0.223 0.000 0.961 39 R CA -0.283 55.610 56.100 -0.345 0.000 0.862 39 R CB 1.336 31.451 30.300 -0.308 0.000 1.144 39 R HN 0.352 nan 8.270 nan 0.000 0.447 40 Q N 2.429 122.083 119.800 -0.244 0.000 2.363 40 Q HA 0.224 4.564 4.340 -0.001 0.000 0.265 40 Q C -1.118 174.789 176.000 -0.155 0.000 1.032 40 Q CA -0.537 55.197 55.803 -0.114 0.000 0.746 40 Q CB 2.514 31.251 28.738 -0.001 0.000 1.237 40 Q HN 0.537 nan 8.270 nan 0.000 0.475 41 T N 3.979 118.451 114.554 -0.136 0.000 2.727 41 T HA 0.171 4.521 4.350 -0.001 0.000 0.295 41 T C 1.325 175.989 174.700 -0.061 0.000 0.915 41 T CA 0.039 62.077 62.100 -0.104 0.000 1.066 41 T CB 0.350 69.168 68.868 -0.082 0.000 0.891 41 T HN 0.450 nan 8.240 nan 0.000 0.516 42 L N 3.219 124.418 121.223 -0.040 0.000 2.084 42 L HA 0.204 4.544 4.340 -0.001 0.000 0.202 42 L C 0.466 177.321 176.870 -0.025 0.000 1.074 42 L CA 0.526 55.352 54.840 -0.024 0.000 0.757 42 L CB -0.038 42.021 42.059 -0.001 0.000 0.918 42 L HN 0.356 nan 8.230 nan 0.000 0.444 43 V N -0.552 119.350 119.914 -0.020 0.000 2.686 43 V HA 0.862 4.981 4.120 -0.001 0.000 0.306 43 V C -0.019 176.026 176.094 -0.081 0.000 1.065 43 V CA -0.282 61.988 62.300 -0.049 0.000 0.894 43 V CB 1.303 33.100 31.823 -0.043 0.000 1.004 43 V HN 0.449 nan 8.190 nan 0.000 0.424 44 G N 3.738 112.475 108.800 -0.105 0.000 2.356 44 G HA2 0.126 4.085 3.960 -0.001 0.000 0.288 44 G HA3 0.126 4.085 3.960 -0.001 0.000 0.288 44 G C -0.001 174.843 174.900 -0.092 0.000 1.302 44 G CA -0.340 44.686 45.100 -0.124 0.000 0.887 44 G HN 0.519 nan 8.290 nan 0.000 0.521 45 R N 0.386 120.835 120.500 -0.085 0.000 2.112 45 R HA -0.117 4.223 4.340 -0.001 0.000 0.242 45 R C -0.437 175.832 176.300 -0.050 0.000 1.137 45 R CA 2.392 58.454 56.100 -0.064 0.000 0.944 45 R CB -0.963 29.302 30.300 -0.057 0.000 0.857 45 R HN 0.360 nan 8.270 nan 0.000 0.435 46 P HA -0.093 nan 4.420 nan 0.000 0.221 46 P C 0.364 177.641 177.300 -0.039 0.000 1.145 46 P CA 1.426 64.504 63.100 -0.037 0.000 0.795 46 P CB 0.143 31.822 31.700 -0.034 0.000 0.775 47 A N -1.471 121.322 122.820 -0.046 0.000 2.348 47 A HA 0.546 4.865 4.320 -0.001 0.000 0.224 47 A C 1.489 179.047 177.584 -0.044 0.000 1.227 47 A CA 0.567 52.577 52.037 -0.044 0.000 0.885 47 A CB -0.653 18.319 19.000 -0.046 0.000 0.933 47 A HN 0.217 nan 8.150 nan 0.000 0.506 48 G N -1.256 107.516 108.800 -0.046 0.000 2.148 48 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.203 48 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.203 48 G C -0.294 174.574 174.900 -0.053 0.000 0.993 48 G CA -0.008 45.065 45.100 -0.044 0.000 0.661 48 G HN 0.468 nan 8.290 nan 0.000 0.518 49 Q N 0.460 120.219 119.800 -0.068 0.000 2.381 49 Q HA 0.571 4.911 4.340 -0.001 0.000 0.263 49 Q C 0.724 176.666 176.000 -0.097 0.000 1.030 49 Q CA -0.572 55.179 55.803 -0.086 0.000 0.772 49 Q CB 1.528 30.201 28.738 -0.110 0.000 1.232 49 Q HN 0.261 nan 8.270 nan 0.000 0.476 50 E N 1.209 121.360 120.200 -0.080 0.000 2.400 50 E HA 0.049 4.399 4.350 -0.001 0.000 0.195 50 E C 1.015 177.563 176.600 -0.087 0.000 1.012 50 E CA 0.560 56.914 56.400 -0.076 0.000 0.875 50 E CB 0.371 30.039 29.700 -0.054 0.000 0.859 50 E HN 0.630 nan 8.360 nan 0.000 0.498 51 A N 2.225 124.988 122.820 -0.095 0.000 1.897 51 A HA 0.002 4.321 4.320 -0.001 0.000 0.215 51 A C -0.953 176.556 177.584 -0.126 0.000 1.181 51 A CA 0.398 52.382 52.037 -0.090 0.000 0.620 51 A CB -1.568 17.389 19.000 -0.071 0.000 0.821 51 A HN 0.162 nan 8.150 nan 0.000 0.443 52 P HA 0.398 nan 4.420 nan 0.000 0.271 52 P C 0.175 177.324 177.300 -0.251 0.000 1.218 52 P CA 0.358 63.232 63.100 -0.377 0.000 0.780 52 P CB 1.006 32.155 31.700 -0.917 0.000 0.901 53 A N 1.857 124.632 122.820 -0.075 0.000 2.259 53 A HA 0.269 4.589 4.320 -0.001 0.000 0.208 53 A C 0.216 177.878 177.584 0.130 0.000 1.201 53 A CA 0.178 52.245 52.037 0.049 0.000 0.824 53 A CB -1.166 17.907 19.000 0.121 0.000 0.838 53 A HN 0.564 nan 8.150 nan 0.000 0.485 54 F N -3.003 116.939 119.950 -0.013 0.000 2.613 54 F HA 0.764 5.291 4.527 -0.000 0.000 0.310 54 F C -0.732 175.066 175.800 -0.005 0.000 1.085 54 F CA -1.314 56.681 58.000 -0.008 0.000 0.945 54 F CB 1.082 40.086 39.000 0.006 0.000 1.298 54 F HN -0.036 nan 8.300 nan 0.000 0.455 55 E N 0.784 121.057 120.200 0.122 0.000 2.195 55 E HA 0.570 4.919 4.350 -0.001 0.000 0.271 55 E C -1.439 175.270 176.600 0.181 0.000 0.923 55 E CA -0.885 55.547 56.400 0.053 0.000 0.790 55 E CB 2.045 31.758 29.700 0.022 0.000 1.155 55 E HN 0.801 nan 8.360 nan 0.000 0.402 56 T N 4.177 118.810 114.554 0.132 0.000 2.815 56 T HA 0.490 4.840 4.350 -0.001 0.000 0.289 56 T C -0.812 173.938 174.700 0.082 0.000 1.000 56 T CA -0.720 61.481 62.100 0.168 0.000 0.958 56 T CB 0.733 69.720 68.868 0.198 0.000 0.944 56 T HN 0.351 nan 8.240 nan 0.000 0.442 57 R N 1.613 122.163 120.500 0.084 0.000 2.807 57 R HA 0.648 4.987 4.340 -0.001 0.000 0.276 57 R C -1.549 174.725 176.300 -0.045 0.000 0.979 57 R CA -0.936 55.126 56.100 -0.063 0.000 0.928 57 R CB 1.412 31.602 30.300 -0.183 0.000 1.191 57 R HN 0.666 nan 8.270 nan 0.000 0.471 58 Y N 1.433 121.531 120.300 -0.337 0.000 2.364 58 Y HA 0.608 5.157 4.550 -0.001 0.000 0.340 58 Y C -1.556 173.985 175.900 -0.599 0.000 0.975 58 Y CA -1.227 56.686 58.100 -0.312 0.000 1.089 58 Y CB 0.963 39.314 38.460 -0.182 0.000 1.192 58 Y HN 0.497 nan 8.280 nan 0.000 0.454 59 F N 3.889 123.133 119.950 -1.176 0.000 2.508 59 F HA 0.462 4.989 4.527 -0.001 0.000 0.325 59 F C -0.285 174.735 175.800 -1.300 0.000 1.090 59 F CA -0.798 56.532 58.000 -1.118 0.000 0.945 59 F CB 2.028 40.313 39.000 -1.192 0.000 1.156 59 F HN 0.483 nan 8.300 nan 0.000 0.463 60 E N 1.998 121.910 120.200 -0.480 0.000 2.234 60 E HA 0.701 5.051 4.350 -0.001 0.000 0.266 60 E C -1.872 174.706 176.600 -0.036 0.000 0.877 60 E CA -0.668 55.589 56.400 -0.238 0.000 0.758 60 E CB 2.036 31.718 29.700 -0.030 0.000 1.170 60 E HN 0.431 nan 8.360 nan 0.000 0.415 61 V N 4.068 124.005 119.914 0.039 0.000 2.531 61 V HA 0.242 4.361 4.120 -0.001 0.000 0.301 61 V C -0.213 175.924 176.094 0.071 0.000 1.034 61 V CA -1.056 61.284 62.300 0.067 0.000 0.865 61 V CB 1.642 33.535 31.823 0.118 0.000 0.995 61 V HN 0.697 nan 8.190 nan 0.000 0.424 62 E N 4.466 124.694 120.200 0.047 0.000 2.415 62 E HA 0.165 4.515 4.350 -0.001 0.000 0.262 62 E C -2.409 174.229 176.600 0.064 0.000 1.038 62 E CA -1.636 54.794 56.400 0.050 0.000 0.921 62 E CB 0.489 30.206 29.700 0.029 0.000 0.950 62 E HN 0.392 nan 8.360 nan 0.000 0.438 63 P HA -0.012 nan 4.420 nan 0.000 0.264 63 P C 0.731 178.081 177.300 0.084 0.000 1.183 63 P CA 1.043 64.193 63.100 0.083 0.000 0.763 63 P CB 0.419 32.160 31.700 0.068 0.000 0.807 64 G N 1.666 110.536 108.800 0.116 0.000 2.225 64 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.254 64 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.254 64 G C 0.625 175.642 174.900 0.194 0.000 0.988 64 G CA -0.106 45.081 45.100 0.146 0.000 0.625 64 G HN 0.894 nan 8.290 nan 0.000 0.527 65 G N -0.465 108.405 108.800 0.116 0.000 2.580 65 G HA2 0.784 4.743 3.960 -0.001 0.000 0.278 65 G HA3 0.784 4.743 3.960 -0.001 0.000 0.278 65 G C -0.443 174.510 174.900 0.090 0.000 1.212 65 G CA -0.081 45.016 45.100 -0.006 0.000 0.939 65 G HN 1.491 nan 8.290 nan 0.000 0.513 66 Y N -2.467 117.802 120.300 -0.052 0.000 2.624 66 Y HA 0.642 5.192 4.550 -0.000 0.000 0.334 66 Y C 0.188 175.988 175.900 -0.167 0.000 1.155 66 Y CA -1.118 56.855 58.100 -0.212 0.000 1.046 66 Y CB 0.446 38.642 38.460 -0.440 0.000 1.316 66 Y HN 0.800 nan 8.280 nan 0.000 0.457 67 T N -1.563 112.967 114.554 -0.041 0.000 2.770 67 T HA 0.470 4.819 4.350 -0.001 0.000 0.281 67 T C -0.031 174.683 174.700 0.023 0.000 0.981 67 T CA -0.547 61.526 62.100 -0.045 0.000 0.955 67 T CB 0.926 69.742 68.868 -0.087 0.000 1.060 67 T HN 0.712 nan 8.240 nan 0.000 0.531 68 T N 2.156 116.712 114.554 0.004 0.000 2.832 68 T HA 0.335 4.684 4.350 -0.001 0.000 0.296 68 T C 0.080 174.757 174.700 -0.039 0.000 0.968 68 T CA -0.650 61.465 62.100 0.026 0.000 1.107 68 T CB 0.392 69.278 68.868 0.031 0.000 0.916 68 T HN 0.613 nan 8.240 nan 0.000 0.517 69 L N 4.964 126.160 121.223 -0.044 0.000 2.418 69 L HA 0.344 4.683 4.340 -0.001 0.000 0.274 69 L C 0.264 177.110 176.870 -0.041 0.000 1.135 69 L CA 0.567 55.354 54.840 -0.089 0.000 0.870 69 L CB -0.598 41.389 42.059 -0.121 0.000 1.154 69 L HN 0.865 nan 8.230 nan 0.000 0.462 70 E N 4.563 124.720 120.200 -0.071 0.000 2.439 70 E HA 0.649 4.999 4.350 -0.001 0.000 0.279 70 E C -1.540 174.967 176.600 -0.155 0.000 1.077 70 E CA -1.259 55.153 56.400 0.020 0.000 0.849 70 E CB 1.232 30.897 29.700 -0.058 0.000 1.408 70 E HN 0.648 nan 8.360 nan 0.000 0.457 71 R N 0.081 120.455 120.500 -0.211 0.000 2.799 71 R HA 0.767 5.106 4.340 -0.001 0.000 0.270 71 R C -1.403 174.686 176.300 -0.351 0.000 1.010 71 R CA -0.800 54.991 56.100 -0.516 0.000 0.916 71 R CB 1.717 31.473 30.300 -0.907 0.000 1.228 71 R HN 0.872 nan 8.270 nan 0.000 0.469 72 H N -2.294 116.691 119.070 -0.142 0.000 2.950 72 H HA 0.224 4.779 4.556 -0.001 0.000 0.307 72 H C -0.490 174.615 175.328 -0.371 0.000 1.403 72 H CA -0.919 55.031 56.048 -0.162 0.000 1.145 72 H CB 0.864 30.518 29.762 -0.181 0.000 1.844 72 H HN 0.784 nan 8.280 nan 0.000 0.515 73 E N 0.041 120.161 120.200 -0.134 0.000 2.072 73 E HA -0.121 4.228 4.350 -0.001 0.000 0.190 73 E C 0.188 176.653 176.600 -0.224 0.000 0.982 73 E CA 0.513 56.651 56.400 -0.437 0.000 0.803 73 E CB -0.013 29.609 29.700 -0.130 0.000 0.755 73 E HN 0.697 nan 8.360 nan 0.000 0.453 74 H N 0.743 119.774 119.070 -0.064 0.000 2.790 74 H HA 0.057 4.613 4.556 -0.001 0.000 0.358 74 H C -0.056 175.214 175.328 -0.097 0.000 1.103 74 H CA 0.608 56.589 56.048 -0.111 0.000 1.426 74 H CB 0.406 30.047 29.762 -0.201 0.000 1.424 74 H HN -0.073 nan 8.280 nan 0.000 0.599 75 T N 0.658 115.172 114.554 -0.067 0.000 2.847 75 T HA 0.254 4.603 4.350 -0.001 0.000 0.279 75 T C -0.067 174.506 174.700 -0.212 0.000 0.984 75 T CA -0.794 61.214 62.100 -0.153 0.000 0.988 75 T CB 1.358 70.240 68.868 0.023 0.000 1.040 75 T HN 0.738 nan 8.240 nan 0.000 0.528 76 H N -0.574 118.443 119.070 -0.088 0.000 2.572 76 H HA 0.577 5.132 4.556 -0.001 0.000 0.359 76 H C -1.097 174.256 175.328 0.043 0.000 1.134 76 H CA -0.605 55.439 56.048 -0.007 0.000 1.187 76 H CB 2.110 31.805 29.762 -0.112 0.000 1.597 76 H HN 0.429 nan 8.280 nan 0.000 0.524 77 V N 4.096 124.159 119.914 0.248 0.000 2.407 77 V HA 0.218 4.337 4.120 -0.001 0.000 0.291 77 V C -0.068 176.146 176.094 0.200 0.000 1.018 77 V CA -0.673 61.746 62.300 0.200 0.000 0.842 77 V CB 1.670 33.578 31.823 0.141 0.000 0.996 77 V HN 0.406 nan 8.190 nan 0.000 0.426 78 V N 6.099 126.109 119.914 0.160 0.000 2.513 78 V HA 0.575 4.694 4.120 -0.001 0.000 0.299 78 V C -0.179 176.017 176.094 0.171 0.000 1.035 78 V CA -0.522 61.886 62.300 0.179 0.000 0.889 78 V CB 1.879 33.717 31.823 0.025 0.000 0.988 78 V HN 0.907 nan 8.190 nan 0.000 0.440 79 M N 5.108 124.849 119.600 0.235 0.000 2.197 79 M HA 0.566 5.046 4.480 -0.001 0.000 0.301 79 M C -1.306 175.161 176.300 0.278 0.000 0.987 79 M CA -0.505 54.935 55.300 0.233 0.000 0.921 79 M CB 1.665 34.397 32.600 0.219 0.000 1.569 79 M HN 0.424 nan 8.290 nan 0.000 0.431 80 V N 6.138 126.185 119.914 0.222 0.000 2.521 80 V HA 0.088 4.208 4.120 -0.001 0.000 0.286 80 V C 0.821 177.043 176.094 0.212 0.000 1.034 80 V CA 0.100 62.532 62.300 0.221 0.000 1.045 80 V CB 0.799 32.689 31.823 0.111 0.000 0.974 80 V HN 0.839 nan 8.190 nan 0.000 0.480 81 V N 2.185 122.251 119.914 0.253 0.000 3.604 81 V HA 0.477 4.596 4.120 -0.001 0.000 0.277 81 V C 0.572 176.774 176.094 0.181 0.000 1.399 81 V CA 0.081 62.510 62.300 0.215 0.000 1.034 81 V CB -0.043 31.927 31.823 0.244 0.000 0.824 81 V HN 0.762 nan 8.190 nan 0.000 0.439 82 R N 0.015 120.633 120.500 0.196 0.000 2.584 82 R HA 0.574 4.913 4.340 -0.001 0.000 0.276 82 R C 0.307 176.692 176.300 0.141 0.000 1.046 82 R CA 0.406 56.605 56.100 0.163 0.000 0.906 82 R CB 1.727 32.157 30.300 0.217 0.000 1.215 82 R HN 0.852 nan 8.270 nan 0.000 0.449 83 G N 2.442 111.307 108.800 0.108 0.000 2.598 83 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.244 83 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.244 83 G C -1.163 173.775 174.900 0.062 0.000 1.302 83 G CA -0.383 44.809 45.100 0.154 0.000 0.903 83 G HN 0.711 nan 8.290 nan 0.000 0.575 84 H N 0.006 119.121 119.070 0.076 0.000 2.572 84 H HA 0.660 5.215 4.556 -0.001 0.000 0.359 84 H C 0.396 175.763 175.328 0.065 0.000 1.134 84 H CA 0.076 56.159 56.048 0.059 0.000 1.187 84 H CB 1.760 31.550 29.762 0.046 0.000 1.597 84 H HN 1.091 nan 8.280 nan 0.000 0.524 85 A N 2.428 125.327 122.820 0.131 0.000 2.423 85 A HA 0.526 4.845 4.320 -0.001 0.000 0.304 85 A C -0.797 176.834 177.584 0.079 0.000 1.104 85 A CA -0.752 51.338 52.037 0.089 0.000 0.757 85 A CB 1.961 20.962 19.000 0.002 0.000 1.313 85 A HN 0.760 nan 8.150 nan 0.000 0.423 86 E N 0.069 120.320 120.200 0.085 0.000 2.199 86 E HA 0.460 4.810 4.350 -0.001 0.000 0.265 86 E C -1.583 175.062 176.600 0.075 0.000 0.882 86 E CA -0.591 55.844 56.400 0.057 0.000 0.759 86 E CB 2.485 32.201 29.700 0.027 0.000 1.148 86 E HN 0.410 nan 8.360 nan 0.000 0.412 87 V N 4.566 124.497 119.914 0.027 0.000 2.398 87 V HA 0.280 4.400 4.120 -0.001 0.000 0.286 87 V C -0.564 175.552 176.094 0.037 0.000 1.026 87 V CA -0.556 61.756 62.300 0.020 0.000 0.868 87 V CB 1.524 33.317 31.823 -0.051 0.000 0.982 87 V HN 0.424 nan 8.190 nan 0.000 0.443 88 V N 8.485 128.441 119.914 0.070 0.000 2.455 88 V HA 0.326 4.446 4.120 -0.001 0.000 0.273 88 V C 0.134 176.264 176.094 0.060 0.000 1.045 88 V CA -0.064 62.267 62.300 0.052 0.000 0.976 88 V CB 0.908 32.764 31.823 0.055 0.000 0.993 88 V HN 0.671 nan 8.190 nan 0.000 0.475 89 L N 5.299 126.550 121.223 0.046 0.000 2.401 89 L HA 0.438 4.777 4.340 -0.001 0.000 0.263 89 L C 0.497 177.406 176.870 0.064 0.000 1.004 89 L CA -0.409 54.461 54.840 0.051 0.000 0.881 89 L CB 1.138 43.206 42.059 0.014 0.000 1.219 89 L HN 0.681 nan 8.230 nan 0.000 0.441 90 D N 1.666 122.138 120.400 0.120 0.000 4.187 90 D HA -0.315 4.324 4.640 -0.001 0.000 0.175 90 D C 0.800 177.149 176.300 0.081 0.000 0.709 90 D CA 2.401 56.492 54.000 0.153 0.000 1.055 90 D CB -0.229 40.640 40.800 0.115 0.000 0.477 90 D HN 0.844 nan 8.370 nan 0.000 0.438 91 D N 1.758 122.189 120.400 0.052 0.000 2.358 91 D HA 0.054 4.693 4.640 -0.001 0.000 0.224 91 D C 0.255 176.559 176.300 0.007 0.000 1.123 91 D CA 0.223 54.235 54.000 0.020 0.000 0.833 91 D CB 0.233 41.044 40.800 0.020 0.000 0.946 91 D HN 0.247 nan 8.370 nan 0.000 0.505 92 R N -0.139 120.369 120.500 0.012 0.000 2.686 92 R HA 0.567 4.907 4.340 -0.001 0.000 0.286 92 R C -1.243 175.058 176.300 0.002 0.000 0.969 92 R CA -0.891 55.213 56.100 0.006 0.000 0.898 92 R CB 2.918 33.225 30.300 0.011 0.000 1.183 92 R HN -0.130 nan 8.270 nan 0.000 0.456 93 V N 2.979 122.889 119.914 -0.007 0.000 2.384 93 V HA 0.307 4.426 4.120 -0.001 0.000 0.287 93 V C -0.394 175.698 176.094 -0.004 0.000 1.020 93 V CA -0.678 61.616 62.300 -0.011 0.000 0.850 93 V CB 1.649 33.452 31.823 -0.033 0.000 0.987 93 V HN 0.646 nan 8.190 nan 0.000 0.436 94 E N 6.349 126.550 120.200 0.002 0.000 2.191 94 E HA 0.391 4.740 4.350 -0.001 0.000 0.263 94 E C -2.754 173.852 176.600 0.009 0.000 0.881 94 E CA -2.012 54.391 56.400 0.006 0.000 0.757 94 E CB 2.617 32.321 29.700 0.007 0.000 1.147 94 E HN 0.381 nan 8.360 nan 0.000 0.414 95 P HA 0.259 nan 4.420 nan 0.000 0.276 95 P C -0.505 176.805 177.300 0.017 0.000 1.230 95 P CA -0.185 62.932 63.100 0.028 0.000 0.776 95 P CB 0.909 32.632 31.700 0.038 0.000 0.888 96 L N 2.323 123.555 121.223 0.015 0.000 2.371 96 L HA 0.709 5.049 4.340 -0.001 0.000 0.262 96 L C 0.603 177.432 176.870 -0.069 0.000 1.006 96 L CA -0.501 54.329 54.840 -0.017 0.000 0.818 96 L CB 2.478 44.527 42.059 -0.017 0.000 1.354 96 L HN 0.417 nan 8.230 nan 0.000 0.415 97 T N -1.452 113.034 114.554 -0.113 0.000 2.864 97 T HA 0.636 4.986 4.350 -0.001 0.000 0.299 97 T C -3.014 171.618 174.700 -0.114 0.000 1.166 97 T CA -2.374 59.597 62.100 -0.215 0.000 1.007 97 T CB 2.099 70.779 68.868 -0.313 0.000 1.219 97 T HN 0.156 nan 8.240 nan 0.000 0.506 98 P HA 0.347 nan 4.420 nan 0.000 0.268 98 P C -0.498 176.732 177.300 -0.116 0.000 1.204 98 P CA -0.331 62.749 63.100 -0.033 0.000 0.768 98 P CB 0.246 31.944 31.700 -0.004 0.000 0.842 99 L N 2.429 123.573 121.223 -0.132 0.000 3.047 99 L HA 0.260 4.599 4.340 -0.001 0.000 0.242 99 L C 0.058 177.051 176.870 0.205 0.000 1.315 99 L CA -0.459 54.428 54.840 0.080 0.000 1.042 99 L CB -0.219 41.969 42.059 0.215 0.000 1.420 99 L HN 0.186 nan 8.230 nan 0.000 0.517 100 D N 0.564 121.018 120.400 0.090 0.000 2.443 100 D HA 0.012 4.651 4.640 -0.001 0.000 0.239 100 D C -0.142 176.319 176.300 0.268 0.000 1.136 100 D CA 0.178 54.265 54.000 0.145 0.000 0.879 100 D CB 1.389 42.216 40.800 0.045 0.000 1.195 100 D HN 0.162 nan 8.370 nan 0.000 0.443 101 C N 2.511 122.014 119.300 0.338 0.000 2.411 101 C HA 0.649 5.108 4.460 -0.001 0.000 0.330 101 C C -0.666 174.416 174.990 0.154 0.000 1.224 101 C CA -0.323 58.835 59.018 0.234 0.000 1.770 101 C CB 0.519 28.364 27.740 0.176 0.000 2.297 101 C HN 0.334 nan 8.230 nan 0.000 0.507 102 V N 6.097 126.077 119.914 0.110 0.000 2.531 102 V HA 0.311 4.430 4.120 -0.001 0.000 0.301 102 V C -1.042 175.127 176.094 0.124 0.000 1.034 102 V CA -0.563 61.788 62.300 0.084 0.000 0.865 102 V CB 1.412 33.239 31.823 0.007 0.000 0.995 102 V HN 0.799 nan 8.190 nan 0.000 0.424 103 Y N 6.223 126.525 120.300 0.004 0.000 2.425 103 Y HA 0.587 5.136 4.550 -0.001 0.000 0.347 103 Y C -0.073 175.815 175.900 -0.019 0.000 0.976 103 Y CA -1.078 57.019 58.100 -0.004 0.000 1.190 103 Y CB 0.802 39.256 38.460 -0.011 0.000 1.136 103 Y HN 0.552 nan 8.280 nan 0.000 0.517 104 I N 7.353 127.649 120.570 -0.457 0.000 2.291 104 I HA 0.399 4.568 4.170 -0.001 0.000 0.290 104 I C 0.554 176.165 176.117 -0.843 0.000 1.050 104 I CA -0.644 60.340 61.300 -0.526 0.000 1.245 104 I CB 0.481 38.252 38.000 -0.380 0.000 1.405 104 I HN 0.768 nan 8.210 nan 0.000 0.478 105 A N 8.754 131.077 122.820 -0.829 0.000 2.366 105 A HA 0.444 4.764 4.320 -0.001 0.000 0.250 105 A C -2.353 175.005 177.584 -0.378 0.000 1.099 105 A CA -1.046 50.593 52.037 -0.663 0.000 0.794 105 A CB -0.445 18.379 19.000 -0.294 0.000 1.056 105 A HN 0.440 nan 8.150 nan 0.000 0.499 106 P HA 0.159 nan 4.420 nan 0.000 0.268 106 P C -0.266 176.843 177.300 -0.318 0.000 1.204 106 P CA 0.658 63.551 63.100 -0.343 0.000 0.768 106 P CB 0.106 31.643 31.700 -0.271 0.000 0.842 107 H N -1.176 117.753 119.070 -0.235 0.000 3.395 107 H HA -0.202 4.353 4.556 -0.001 0.000 0.222 107 H C 0.349 175.424 175.328 -0.423 0.000 1.099 107 H CA 0.892 56.740 56.048 -0.334 0.000 1.182 107 H CB -2.014 27.587 29.762 -0.269 0.000 1.188 107 H HN 0.581 nan 8.280 nan 0.000 0.317 108 A N 0.507 123.184 122.820 -0.237 0.000 2.409 108 A HA 0.294 4.613 4.320 -0.001 0.000 0.262 108 A C 0.169 177.689 177.584 -0.108 0.000 1.113 108 A CA -0.330 51.603 52.037 -0.173 0.000 0.790 108 A CB 0.090 19.018 19.000 -0.120 0.000 1.046 108 A HN 0.324 nan 8.150 nan 0.000 0.496 109 W N 3.002 124.296 121.300 -0.010 0.000 2.264 109 W HA 0.358 5.017 4.660 -0.001 0.000 0.331 109 W C 0.939 177.454 176.519 -0.007 0.000 1.364 109 W CA 0.696 58.002 57.345 -0.065 0.000 1.253 109 W CB 0.439 29.848 29.460 -0.084 0.000 1.215 109 W HN 0.758 nan 8.180 nan 0.000 0.561 110 H N 1.075 120.220 119.070 0.124 0.000 3.012 110 H HA 0.573 5.128 4.556 -0.001 0.000 0.367 110 H C -1.633 173.689 175.328 -0.011 0.000 1.211 110 H CA -1.320 54.733 56.048 0.008 0.000 1.139 110 H CB 1.917 31.629 29.762 -0.083 0.000 1.838 110 H HN 0.547 nan 8.280 nan 0.000 0.550 111 Q N 2.275 122.096 119.800 0.035 0.000 2.327 111 Q HA 0.457 4.796 4.340 -0.001 0.000 0.265 111 Q C -1.831 174.128 176.000 -0.069 0.000 0.993 111 Q CA -0.570 55.195 55.803 -0.063 0.000 0.885 111 Q CB 2.482 31.177 28.738 -0.071 0.000 1.379 111 Q HN 0.711 nan 8.270 nan 0.000 0.408 112 I N 3.455 123.920 120.570 -0.175 0.000 2.377 112 I HA 0.439 4.609 4.170 -0.001 0.000 0.293 112 I C -0.451 175.545 176.117 -0.201 0.000 0.987 112 I CA -0.807 60.387 61.300 -0.178 0.000 1.185 112 I CB 1.326 39.105 38.000 -0.369 0.000 1.341 112 I HN 0.524 nan 8.210 nan 0.000 0.455 113 H N 4.407 123.482 119.070 0.008 0.000 2.495 113 H HA 0.478 5.033 4.556 -0.001 0.000 0.348 113 H C -0.482 174.892 175.328 0.078 0.000 1.113 113 H CA -0.807 55.289 56.048 0.081 0.000 1.195 113 H CB 2.263 32.058 29.762 0.056 0.000 1.521 113 H HN 0.682 nan 8.280 nan 0.000 0.509 114 A N 2.262 125.206 122.820 0.208 0.000 2.376 114 A HA 0.207 4.526 4.320 -0.001 0.000 0.298 114 A C 1.126 178.808 177.584 0.164 0.000 1.271 114 A CA -0.311 51.829 52.037 0.171 0.000 0.926 114 A CB -0.269 18.818 19.000 0.146 0.000 1.141 114 A HN 0.822 nan 8.150 nan 0.000 0.539 115 T N 0.289 114.934 114.554 0.152 0.000 3.044 115 T HA 0.361 4.711 4.350 -0.001 0.000 0.260 115 T C 0.878 175.611 174.700 0.054 0.000 1.019 115 T CA 0.351 62.515 62.100 0.106 0.000 0.921 115 T CB 0.077 69.002 68.868 0.095 0.000 1.053 115 T HN 0.798 nan 8.240 nan 0.000 0.533 116 G N 0.375 109.221 108.800 0.077 0.000 2.599 116 G HA2 0.526 4.486 3.960 -0.001 0.000 0.264 116 G HA3 0.526 4.486 3.960 -0.001 0.000 0.264 116 G C 1.064 175.961 174.900 -0.005 0.000 1.200 116 G CA -0.270 44.825 45.100 -0.008 0.000 0.896 116 G HN 0.330 nan 8.290 nan 0.000 0.536 117 A N 0.515 123.314 122.820 -0.036 0.000 1.854 117 A HA 0.018 4.338 4.320 -0.001 0.000 0.214 117 A C 1.926 179.521 177.584 0.018 0.000 1.192 117 A CA 1.800 53.831 52.037 -0.010 0.000 0.611 117 A CB -0.176 18.809 19.000 -0.024 0.000 0.832 117 A HN 0.673 nan 8.150 nan 0.000 0.442 118 N N -2.060 116.656 118.700 0.027 0.000 2.325 118 N HA 0.134 4.873 4.740 -0.001 0.000 0.220 118 N C -0.051 175.492 175.510 0.056 0.000 1.176 118 N CA 0.050 53.123 53.050 0.038 0.000 0.861 118 N CB 0.536 39.042 38.487 0.031 0.000 1.230 118 N HN 0.360 nan 8.380 nan 0.000 0.479 119 E N 2.613 122.856 120.200 0.071 0.000 2.223 119 E HA 0.232 4.581 4.350 -0.001 0.000 0.282 119 E C -2.527 174.139 176.600 0.110 0.000 1.046 119 E CA -2.334 54.123 56.400 0.094 0.000 0.857 119 E CB 0.711 30.481 29.700 0.118 0.000 1.055 119 E HN -0.007 nan 8.360 nan 0.000 0.409 120 P HA -0.006 nan 4.420 nan 0.000 0.269 120 P C -0.914 176.472 177.300 0.143 0.000 1.209 120 P CA -0.405 62.763 63.100 0.114 0.000 0.776 120 P CB 0.405 32.168 31.700 0.104 0.000 0.876 121 L N 2.498 123.813 121.223 0.152 0.000 2.367 121 L HA 0.570 4.909 4.340 -0.001 0.000 0.275 121 L C 0.266 177.244 176.870 0.180 0.000 1.129 121 L CA 0.517 55.471 54.840 0.191 0.000 0.839 121 L CB -0.218 41.971 42.059 0.217 0.000 1.133 121 L HN 0.470 nan 8.230 nan 0.000 0.453 122 G N 4.985 113.912 108.800 0.211 0.000 2.566 122 G HA2 0.654 4.613 3.960 -0.001 0.000 0.311 122 G HA3 0.654 4.613 3.960 -0.001 0.000 0.311 122 G C -1.604 173.437 174.900 0.235 0.000 1.322 122 G CA -0.488 44.676 45.100 0.106 0.000 0.969 122 G HN 0.728 nan 8.290 nan 0.000 0.490 123 F N 0.753 120.638 119.950 -0.108 0.000 2.608 123 F HA 0.705 5.232 4.527 -0.000 0.000 0.309 123 F C -1.246 174.636 175.800 0.136 0.000 1.103 123 F CA -1.657 56.387 58.000 0.073 0.000 0.954 123 F CB 1.526 40.561 39.000 0.057 0.000 1.267 123 F HN 0.456 nan 8.300 nan 0.000 0.444 124 L N 3.224 124.670 121.223 0.372 0.000 2.380 124 L HA 0.511 4.850 4.340 -0.001 0.000 0.273 124 L C -0.541 176.576 176.870 0.412 0.000 1.138 124 L CA 0.118 55.148 54.840 0.317 0.000 0.832 124 L CB 0.963 43.182 42.059 0.267 0.000 1.124 124 L HN 0.983 nan 8.230 nan 0.000 0.454 125 C N 6.768 126.299 119.300 0.384 0.000 2.397 125 C HA 0.645 5.104 4.460 -0.001 0.000 0.325 125 C C -0.430 174.776 174.990 0.360 0.000 1.201 125 C CA -0.888 58.407 59.018 0.463 0.000 1.377 125 C CB -0.406 27.733 27.740 0.665 0.000 2.038 125 C HN 0.702 nan 8.230 nan 0.000 0.457 126 I N 7.204 127.958 120.570 0.306 0.000 2.378 126 I HA 0.689 4.858 4.170 -0.001 0.000 0.291 126 I C 0.046 176.300 176.117 0.229 0.000 0.992 126 I CA -0.392 61.055 61.300 0.245 0.000 1.154 126 I CB 1.515 39.605 38.000 0.150 0.000 1.315 126 I HN 0.579 nan 8.210 nan 0.000 0.448 127 V N 0.746 120.781 119.914 0.201 0.000 3.130 127 V HA 0.568 4.687 4.120 -0.001 0.000 0.310 127 V C -0.726 175.425 176.094 0.096 0.000 1.158 127 V CA -1.021 61.344 62.300 0.109 0.000 1.029 127 V CB 1.902 33.745 31.823 0.034 0.000 1.057 127 V HN 0.509 nan 8.190 nan 0.000 0.436 128 D N 1.462 121.882 120.400 0.033 0.000 2.443 128 D HA 0.206 4.846 4.640 -0.001 0.000 0.239 128 D C 1.297 177.578 176.300 -0.032 0.000 1.136 128 D CA 0.505 54.522 54.000 0.029 0.000 0.879 128 D CB 1.604 42.404 40.800 -0.000 0.000 1.195 128 D HN 0.675 nan 8.370 nan 0.000 0.443 129 S N 0.683 116.379 115.700 -0.007 0.000 2.382 129 S HA -0.107 4.362 4.470 -0.001 0.000 0.228 129 S C 0.417 174.974 174.600 -0.072 0.000 1.027 129 S CA 0.847 59.017 58.200 -0.050 0.000 0.991 129 S CB 0.084 63.249 63.200 -0.058 0.000 0.823 129 S HN 0.457 nan 8.310 nan 0.000 0.469 130 D N 2.034 122.398 120.400 -0.060 0.000 2.373 130 D HA 0.367 5.006 4.640 -0.001 0.000 0.227 130 D C 0.109 176.352 176.300 -0.095 0.000 1.091 130 D CA -0.119 53.841 54.000 -0.066 0.000 0.840 130 D CB 0.946 41.724 40.800 -0.035 0.000 1.060 130 D HN 0.441 nan 8.370 nan 0.000 0.502 131 R N 0.440 120.851 120.500 -0.149 0.000 2.707 131 R HA 0.400 4.740 4.340 -0.001 0.000 0.272 131 R C -0.882 175.336 176.300 -0.136 0.000 1.011 131 R CA -0.913 55.047 56.100 -0.232 0.000 0.893 131 R CB 1.645 31.535 30.300 -0.683 0.000 1.233 131 R HN 0.124 nan 8.270 nan 0.000 0.464 132 D N 1.243 121.649 120.400 0.011 0.000 2.411 132 D HA 0.216 4.855 4.640 -0.001 0.000 0.251 132 D C -0.475 175.892 176.300 0.111 0.000 1.201 132 D CA -0.583 53.464 54.000 0.079 0.000 0.996 132 D CB 0.697 41.572 40.800 0.123 0.000 1.101 132 D HN 0.253 nan 8.370 nan 0.000 0.504 133 R N -0.044 120.521 120.500 0.109 0.000 2.459 133 R HA 0.404 4.743 4.340 -0.001 0.000 0.281 133 R C -2.042 174.369 176.300 0.184 0.000 1.050 133 R CA -1.840 54.332 56.100 0.120 0.000 1.055 133 R CB -0.412 29.940 30.300 0.086 0.000 1.045 133 R HN 0.394 nan 8.270 nan 0.000 0.495 134 P HA 0.063 nan 4.420 nan 0.000 0.271 134 P C -0.747 176.652 177.300 0.166 0.000 1.218 134 P CA -0.133 63.124 63.100 0.262 0.000 0.780 134 P CB 0.610 32.462 31.700 0.253 0.000 0.901 135 Q N 2.452 122.336 119.800 0.139 0.000 2.333 135 Q HA 0.294 4.633 4.340 -0.001 0.000 0.267 135 Q C -0.630 175.490 176.000 0.200 0.000 1.012 135 Q CA -0.816 55.064 55.803 0.128 0.000 0.824 135 Q CB 1.157 29.944 28.738 0.082 0.000 1.290 135 Q HN 0.328 nan 8.270 nan 0.000 0.449 136 R N 3.359 123.970 120.500 0.185 0.000 2.500 136 R HA 0.460 4.800 4.340 -0.001 0.000 0.275 136 R C -2.218 174.207 176.300 0.208 0.000 1.051 136 R CA -1.772 54.435 56.100 0.177 0.000 1.088 136 R CB 0.426 30.777 30.300 0.085 0.000 1.063 136 R HN 0.563 nan 8.270 nan 0.000 0.511 137 P HA 0.063 nan 4.420 nan 0.000 0.275 137 P C -0.840 176.394 177.300 -0.110 0.000 1.228 137 P CA -0.307 62.650 63.100 -0.239 0.000 0.786 137 P CB 0.666 31.913 31.700 -0.754 0.000 0.927 138 D N 0.779 121.138 120.400 -0.068 0.000 2.564 138 D HA 0.373 5.012 4.640 -0.001 0.000 0.273 138 D C 1.378 177.626 176.300 -0.087 0.000 1.192 138 D CA -0.774 53.198 54.000 -0.048 0.000 1.080 138 D CB -0.279 40.522 40.800 0.001 0.000 1.160 138 D HN 0.227 nan 8.370 nan 0.000 0.607 139 A N -0.368 122.418 122.820 -0.056 0.000 1.902 139 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 139 A C 1.651 179.193 177.584 -0.069 0.000 1.181 139 A CA 1.781 53.782 52.037 -0.061 0.000 0.623 139 A CB -0.858 18.120 19.000 -0.037 0.000 0.818 139 A HN 0.613 nan 8.150 nan 0.000 0.443 140 D N -0.004 120.366 120.400 -0.049 0.000 2.149 140 D HA -0.110 4.529 4.640 -0.001 0.000 0.201 140 D C 1.118 177.380 176.300 -0.064 0.000 0.972 140 D CA 1.186 55.161 54.000 -0.042 0.000 0.835 140 D CB -0.377 40.415 40.800 -0.014 0.000 0.966 140 D HN 0.382 nan 8.370 nan 0.000 0.476 141 D N 1.057 121.409 120.400 -0.080 0.000 2.104 141 D HA -0.111 4.528 4.640 -0.001 0.000 0.194 141 D C 2.435 178.550 176.300 -0.309 0.000 0.994 141 D CA 0.500 54.401 54.000 -0.166 0.000 0.830 141 D CB -0.262 40.395 40.800 -0.238 0.000 0.959 141 D HN 0.236 nan 8.370 nan 0.000 0.452 142 L N 0.684 121.733 121.223 -0.290 0.000 2.027 142 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 142 L C 2.636 179.377 176.870 -0.215 0.000 1.074 142 L CA 1.082 55.741 54.840 -0.301 0.000 0.745 142 L CB -0.425 41.489 42.059 -0.242 0.000 0.898 142 L HN -0.027 nan 8.230 nan 0.000 0.433 143 A N -0.074 122.662 122.820 -0.139 0.000 1.883 143 A HA -0.230 4.090 4.320 -0.001 0.000 0.217 143 A C 2.390 179.920 177.584 -0.089 0.000 1.186 143 A CA 1.584 53.565 52.037 -0.094 0.000 0.624 143 A CB -0.528 18.434 19.000 -0.064 0.000 0.822 143 A HN 0.292 nan 8.150 nan 0.000 0.444 144 R N -0.747 119.701 120.500 -0.087 0.000 2.073 144 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 144 R C 2.445 178.697 176.300 -0.080 0.000 1.134 144 R CA 1.919 57.982 56.100 -0.063 0.000 0.952 144 R CB -0.442 29.838 30.300 -0.033 0.000 0.850 144 R HN 0.846 nan 8.270 nan 0.000 0.433 145 M N -1.280 118.235 119.600 -0.141 0.000 2.419 145 M HA -0.021 4.459 4.480 -0.001 0.000 0.264 145 M C 1.504 177.715 176.300 -0.148 0.000 1.082 145 M CA 1.460 56.666 55.300 -0.156 0.000 1.119 145 M CB 0.020 32.458 32.600 -0.271 0.000 1.398 145 M HN -0.007 nan 8.290 nan 0.000 0.453 146 C N 1.631 120.837 119.300 -0.156 0.000 2.576 146 C HA 0.365 4.824 4.460 -0.001 0.000 0.267 146 C C 2.855 177.805 174.990 -0.066 0.000 1.364 146 C CA 0.376 59.322 59.018 -0.121 0.000 1.723 146 C CB -1.631 26.037 27.740 -0.119 0.000 1.778 146 C HN 0.739 nan 8.230 nan 0.000 0.572 147 A N 0.212 122.996 122.820 -0.059 0.000 2.121 147 A HA -0.100 4.219 4.320 -0.001 0.000 0.218 147 A C 0.665 178.230 177.584 -0.031 0.000 1.154 147 A CA 1.062 53.077 52.037 -0.038 0.000 0.679 147 A CB -0.277 18.705 19.000 -0.031 0.000 0.795 147 A HN 0.630 nan 8.150 nan 0.000 0.458 148 D N -0.891 119.486 120.400 -0.038 0.000 2.249 148 D HA 0.314 4.953 4.640 -0.001 0.000 0.246 148 D C -1.342 174.939 176.300 -0.033 0.000 1.114 148 D CA -1.956 52.025 54.000 -0.031 0.000 0.854 148 D CB 1.469 42.250 40.800 -0.032 0.000 1.132 148 D HN 0.002 nan 8.370 nan 0.000 0.461 149 P HA -0.115 nan 4.420 nan 0.000 0.219 149 P C 0.891 178.179 177.300 -0.020 0.000 1.150 149 P CA 0.681 63.771 63.100 -0.017 0.000 0.814 149 P CB 0.171 31.863 31.700 -0.012 0.000 0.787 150 A N 0.026 122.831 122.820 -0.025 0.000 1.898 150 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 150 A C 2.451 180.006 177.584 -0.048 0.000 1.181 150 A CA 1.576 53.595 52.037 -0.031 0.000 0.620 150 A CB -1.564 17.420 19.000 -0.026 0.000 0.819 150 A HN 0.047 nan 8.150 nan 0.000 0.442 151 V N -0.119 119.762 119.914 -0.055 0.000 2.307 151 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 151 V C 3.058 179.087 176.094 -0.108 0.000 1.045 151 V CA 1.827 64.078 62.300 -0.083 0.000 1.024 151 V CB -1.200 30.571 31.823 -0.085 0.000 0.651 151 V HN 0.597 nan 8.190 nan 0.000 0.449 152 A N -0.088 122.685 122.820 -0.078 0.000 1.940 152 A HA -0.275 4.045 4.320 -0.001 0.000 0.219 152 A C 2.324 179.967 177.584 0.098 0.000 1.176 152 A CA 2.225 54.248 52.037 -0.022 0.000 0.631 152 A CB -0.511 18.506 19.000 0.028 0.000 0.814 152 A HN 0.462 nan 8.150 nan 0.000 0.446 153 R N -1.417 119.096 120.500 0.022 0.000 2.115 153 R HA -0.007 4.333 4.340 -0.001 0.000 0.226 153 R C 2.261 178.537 176.300 -0.040 0.000 1.100 153 R CA 1.402 57.513 56.100 0.018 0.000 0.980 153 R CB -0.122 30.177 30.300 -0.003 0.000 0.875 153 R HN 0.392 nan 8.270 nan 0.000 0.445 154 R N 0.860 121.293 120.500 -0.111 0.000 2.105 154 R HA 0.138 4.478 4.340 -0.001 0.000 0.214 154 R C 0.294 176.409 176.300 -0.308 0.000 1.091 154 R CA 0.669 56.608 56.100 -0.269 0.000 1.007 154 R CB -0.510 29.614 30.300 -0.294 0.000 0.912 154 R HN 0.283 nan 8.270 nan 0.000 0.450 155 I N 0.506 120.974 120.570 -0.171 0.000 2.752 155 I HA 0.208 4.377 4.170 -0.001 0.000 0.287 155 I C -0.430 175.624 176.117 -0.105 0.000 1.188 155 I CA 0.061 61.279 61.300 -0.135 0.000 1.427 155 I CB 0.515 38.355 38.000 -0.267 0.000 1.365 155 I HN -0.096 nan 8.210 nan 0.000 0.585 156 R N 4.671 125.070 120.500 -0.169 0.000 2.483 156 R HA 0.479 4.818 4.340 -0.001 0.000 0.303 156 R C -0.421 175.761 176.300 -0.196 0.000 0.987 156 R CA -0.491 55.436 56.100 -0.288 0.000 0.881 156 R CB 1.824 31.578 30.300 -0.909 0.000 1.177 156 R HN 0.993 nan 8.270 nan 0.000 0.451 157 T N -2.667 111.861 114.554 -0.044 0.000 2.773 157 T HA 0.263 4.612 4.350 -0.001 0.000 0.278 157 T C 1.102 175.845 174.700 0.072 0.000 1.011 157 T CA -0.760 61.348 62.100 0.013 0.000 1.014 157 T CB 1.535 70.394 68.868 -0.015 0.000 1.293 157 T HN 0.537 nan 8.240 nan 0.000 0.554 158 E N -0.191 120.055 120.200 0.076 0.000 2.216 158 E HA 0.121 4.471 4.350 -0.001 0.000 0.192 158 E C 1.760 178.418 176.600 0.096 0.000 0.988 158 E CA 0.761 57.212 56.400 0.085 0.000 0.834 158 E CB -0.585 29.155 29.700 0.067 0.000 0.772 158 E HN 0.765 nan 8.360 nan 0.000 0.479 159 G N 0.000 108.847 108.800 0.078 0.000 2.887 159 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.211 159 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.211 159 G C -0.208 174.725 174.900 0.054 0.000 1.152 159 G CA -0.113 45.026 45.100 0.065 0.000 0.769 159 G HN 0.346 nan 8.290 nan 0.000 0.541 160 H N 0.676 119.725 119.070 -0.034 0.000 2.708 160 H HA 0.495 5.050 4.556 -0.001 0.000 0.320 160 H C -0.079 175.209 175.328 -0.066 0.000 0.991 160 H CA -0.978 54.999 56.048 -0.117 0.000 1.243 160 H CB 0.509 30.181 29.762 -0.150 0.000 1.446 160 H HN 0.302 nan 8.280 nan 0.000 0.502 161 H N 1.466 120.311 119.070 -0.376 0.000 3.024 161 H HA 0.242 4.797 4.556 -0.001 0.000 0.305 161 H C -0.201 174.862 175.328 -0.442 0.000 1.506 161 H CA -1.052 54.773 56.048 -0.373 0.000 1.324 161 H CB 0.048 29.622 29.762 -0.313 0.000 1.925 161 H HN 0.720 nan 8.280 nan 0.000 0.661 162 H N -0.203 118.810 119.070 -0.094 0.000 3.016 162 H HA 0.128 4.684 4.556 -0.001 0.000 0.345 162 H C 1.150 176.412 175.328 -0.111 0.000 1.066 162 H CA 0.797 56.786 56.048 -0.099 0.000 1.390 162 H CB -0.406 29.379 29.762 0.039 0.000 1.344 162 H HN 1.006 nan 8.280 nan 0.000 0.605 163 H N 0.000 119.031 119.070 -0.065 0.000 2.539 163 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 163 H CA 0.000 55.971 56.048 -0.128 0.000 1.023 163 H CB 0.000 29.707 29.762 -0.092 0.000 1.292 163 H HN 0.000 nan 8.280 nan 0.000 0.496