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 1jxb_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQVEIFTDGS ALGNPGPGGY GAILRYRGRE KTFSAGYTRT TNNRMELMAA DATA SEQUENCE AVALEALKEH AEVILSTDSQ YVRQGITQWI HNWKKRGWKT ADKKPVKNVD DATA SEQUENCE LWQRLDAALG QHQIKWEWVK GHAGHPENER ADELARAAAM NPTLEDTGYQ DATA SEQUENCE VE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.705 176.600 0.176 0.000 0.988 3 K CA 0.000 56.308 56.287 0.035 0.000 0.838 3 K CB 0.000 32.528 32.500 0.047 0.000 1.064 4 Q N 1.056 120.927 119.800 0.117 0.000 2.248 4 Q HA 0.558 4.898 4.340 -0.000 0.000 0.263 4 Q C -0.381 175.746 176.000 0.212 0.000 1.007 4 Q CA -0.948 54.927 55.803 0.119 0.000 0.877 4 Q CB 2.827 31.580 28.738 0.026 0.000 1.315 4 Q HN -0.183 nan 8.270 nan 0.000 0.454 5 V N 1.570 121.546 119.914 0.103 0.000 2.435 5 V HA 0.225 4.345 4.120 -0.000 0.000 0.290 5 V C -0.452 175.608 176.094 -0.057 0.000 1.030 5 V CA -0.601 61.744 62.300 0.076 0.000 0.881 5 V CB 1.490 33.264 31.823 -0.081 0.000 0.983 5 V HN 0.701 nan 8.190 nan 0.000 0.445 6 E N 4.874 125.052 120.200 -0.037 0.000 2.156 6 E HA 0.609 4.959 4.350 -0.000 0.000 0.279 6 E C -1.032 175.401 176.600 -0.278 0.000 0.965 6 E CA -0.327 55.956 56.400 -0.195 0.000 0.789 6 E CB 2.029 31.700 29.700 -0.048 0.000 1.098 6 E HN 0.527 nan 8.360 nan 0.000 0.397 7 I N 3.234 123.478 120.570 -0.544 0.000 2.509 7 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 7 I C -1.035 174.690 176.117 -0.653 0.000 1.020 7 I CA -0.825 60.245 61.300 -0.384 0.000 1.088 7 I CB 1.186 39.026 38.000 -0.267 0.000 1.267 7 I HN 0.420 nan 8.210 nan 0.000 0.430 8 F N 2.906 122.870 119.950 0.023 0.000 2.536 8 F HA 0.495 5.022 4.527 0.001 0.000 0.322 8 F C 0.190 176.037 175.800 0.077 0.000 1.144 8 F CA -0.628 57.399 58.000 0.044 0.000 0.924 8 F CB 2.304 41.334 39.000 0.050 0.000 1.181 8 F HN 0.341 nan 8.300 nan 0.000 0.438 9 T N -0.937 113.751 114.554 0.223 0.000 2.916 9 T HA 0.787 5.137 4.350 -0.000 0.000 0.292 9 T C -1.609 173.216 174.700 0.209 0.000 1.055 9 T CA -0.635 61.586 62.100 0.202 0.000 1.009 9 T CB 2.765 71.722 68.868 0.148 0.000 1.118 9 T HN 0.454 nan 8.240 nan 0.000 0.497 10 D N -1.021 119.503 120.400 0.207 0.000 2.623 10 D HA 0.664 5.304 4.640 -0.000 0.000 0.241 10 D C -0.830 175.590 176.300 0.201 0.000 1.241 10 D CA -0.114 54.004 54.000 0.196 0.000 0.788 10 D CB 2.168 43.083 40.800 0.192 0.000 1.413 10 D HN 1.075 nan 8.370 nan 0.000 0.429 11 G N -0.283 108.619 108.800 0.171 0.000 2.659 11 G HA2 0.589 4.549 3.960 -0.000 0.000 0.296 11 G HA3 0.589 4.549 3.960 -0.000 0.000 0.296 11 G C -1.491 173.478 174.900 0.114 0.000 1.369 11 G CA -0.489 44.708 45.100 0.162 0.000 0.937 11 G HN 0.361 nan 8.290 nan 0.000 0.485 12 S N -0.936 114.820 115.700 0.094 0.000 2.537 12 S HA 0.862 5.332 4.470 -0.000 0.000 0.270 12 S C -0.750 173.873 174.600 0.037 0.000 1.142 12 S CA 0.165 58.402 58.200 0.062 0.000 0.870 12 S CB 1.639 64.881 63.200 0.070 0.000 1.112 12 S HN 2.021 nan 8.310 nan 0.000 0.466 13 A N 2.963 125.790 122.820 0.012 0.000 2.498 13 A HA 0.728 5.048 4.320 -0.000 0.000 0.298 13 A C -0.044 177.534 177.584 -0.010 0.000 1.075 13 A CA -0.701 51.331 52.037 -0.009 0.000 0.714 13 A CB 1.085 20.058 19.000 -0.044 0.000 1.299 13 A HN 0.851 nan 8.150 nan 0.000 0.407 14 L N 1.191 122.406 121.223 -0.013 0.000 2.591 14 L HA 0.327 4.667 4.340 -0.000 0.000 0.228 14 L C 1.161 178.021 176.870 -0.016 0.000 1.133 14 L CA 0.864 55.698 54.840 -0.009 0.000 0.880 14 L CB -0.059 41.996 42.059 -0.006 0.000 1.033 14 L HN 0.859 nan 8.230 nan 0.000 0.450 15 G N -1.145 107.637 108.800 -0.031 0.000 2.870 15 G HA2 0.172 4.132 3.960 -0.000 0.000 0.299 15 G HA3 0.172 4.132 3.960 -0.000 0.000 0.299 15 G C -1.037 173.833 174.900 -0.050 0.000 1.324 15 G CA -0.454 44.626 45.100 -0.033 0.000 0.808 15 G HN -0.012 nan 8.290 nan 0.000 0.535 16 N N 0.556 119.231 118.700 -0.041 0.000 2.571 16 N HA 0.311 5.051 4.740 -0.000 0.000 0.298 16 N C -2.545 172.956 175.510 -0.015 0.000 1.671 16 N CA -0.810 52.218 53.050 -0.036 0.000 0.900 16 N CB 1.212 39.693 38.487 -0.009 0.000 1.365 16 N HN 0.371 nan 8.380 nan 0.000 0.493 17 P HA 0.693 nan 4.420 nan 0.000 0.294 17 P C -0.636 176.585 177.300 -0.133 0.000 1.325 17 P CA -0.342 62.633 63.100 -0.208 0.000 0.978 17 P CB 2.627 34.025 31.700 -0.504 0.000 1.288 18 G N 0.374 109.088 108.800 -0.143 0.000 2.606 18 G HA2 0.552 4.512 3.960 -0.000 0.000 0.300 18 G HA3 0.552 4.512 3.960 -0.000 0.000 0.300 18 G C -3.352 171.507 174.900 -0.068 0.000 1.360 18 G CA -1.240 43.813 45.100 -0.078 0.000 0.783 18 G HN 0.253 nan 8.290 nan 0.000 0.484 19 P HA 0.414 nan 4.420 nan 0.000 0.265 19 P C 0.293 177.594 177.300 0.001 0.000 1.193 19 P CA 0.526 63.622 63.100 -0.008 0.000 0.765 19 P CB 1.343 33.040 31.700 -0.005 0.000 0.823 20 G N 0.778 109.600 108.800 0.037 0.000 2.788 20 G HA2 0.770 4.730 3.960 -0.000 0.000 0.293 20 G HA3 0.770 4.730 3.960 -0.000 0.000 0.293 20 G C -1.175 173.787 174.900 0.102 0.000 1.392 20 G CA -0.634 44.495 45.100 0.048 0.000 0.810 20 G HN 0.685 nan 8.290 nan 0.000 0.508 21 G N -1.880 106.982 108.800 0.104 0.000 2.559 21 G HA2 0.701 4.661 3.960 -0.000 0.000 0.291 21 G HA3 0.701 4.661 3.960 -0.000 0.000 0.291 21 G C -1.592 173.395 174.900 0.144 0.000 1.424 21 G CA -0.250 44.913 45.100 0.104 0.000 0.786 21 G HN 1.429 nan 8.290 nan 0.000 0.485 22 Y N -1.513 118.876 120.300 0.148 0.000 2.630 22 Y HA 0.886 5.437 4.550 0.001 0.000 0.337 22 Y C 0.163 176.138 175.900 0.125 0.000 1.051 22 Y CA -1.663 56.510 58.100 0.122 0.000 1.121 22 Y CB 1.878 40.407 38.460 0.115 0.000 1.299 22 Y HN 0.969 nan 8.280 nan 0.000 0.498 23 G N 0.081 109.126 108.800 0.408 0.000 2.719 23 G HA2 0.706 4.666 3.960 -0.000 0.000 0.298 23 G HA3 0.706 4.666 3.960 -0.000 0.000 0.298 23 G C -2.024 173.083 174.900 0.346 0.000 1.433 23 G CA -0.602 44.683 45.100 0.308 0.000 1.034 23 G HN 1.114 nan 8.290 nan 0.000 0.517 24 A N 2.064 125.106 122.820 0.370 0.000 2.422 24 A HA 0.844 5.164 4.320 -0.000 0.000 0.302 24 A C -0.995 176.779 177.584 0.317 0.000 1.041 24 A CA -0.543 51.691 52.037 0.328 0.000 0.708 24 A CB 1.216 20.408 19.000 0.319 0.000 1.257 24 A HN 0.696 nan 8.150 nan 0.000 0.414 25 I N 2.846 123.589 120.570 0.288 0.000 2.436 25 I HA 0.396 4.566 4.170 -0.000 0.000 0.289 25 I C -0.852 175.441 176.117 0.293 0.000 1.010 25 I CA -0.363 61.093 61.300 0.259 0.000 1.098 25 I CB 1.749 39.891 38.000 0.237 0.000 1.266 25 I HN 0.469 nan 8.210 nan 0.000 0.434 26 L N 6.356 127.713 121.223 0.224 0.000 2.341 26 L HA 0.634 4.974 4.340 -0.000 0.000 0.278 26 L C -0.358 176.614 176.870 0.171 0.000 1.005 26 L CA -0.688 54.262 54.840 0.182 0.000 0.818 26 L CB 1.971 44.140 42.059 0.183 0.000 1.259 26 L HN 0.605 nan 8.230 nan 0.000 0.418 27 R N 2.950 123.556 120.500 0.178 0.000 2.513 27 R HA 0.520 4.860 4.340 -0.000 0.000 0.301 27 R C -2.128 174.298 176.300 0.209 0.000 0.968 27 R CA -0.569 55.639 56.100 0.180 0.000 0.872 27 R CB 2.099 32.522 30.300 0.205 0.000 1.177 27 R HN 0.632 nan 8.270 nan 0.000 0.444 28 Y N 3.532 123.850 120.300 0.030 0.000 2.442 28 Y HA 0.227 4.777 4.550 0.000 0.000 0.330 28 Y C -0.461 175.446 175.900 0.013 0.000 1.100 28 Y CA -0.722 57.386 58.100 0.013 0.000 1.034 28 Y CB 1.284 39.748 38.460 0.007 0.000 1.285 28 Y HN 0.821 nan 8.280 nan 0.000 0.440 29 R N 4.205 124.415 120.500 -0.482 0.000 3.333 29 R HA -0.175 4.165 4.340 -0.000 0.000 0.256 29 R C 0.781 176.993 176.300 -0.147 0.000 1.010 29 R CA 1.327 57.193 56.100 -0.389 0.000 0.680 29 R CB -1.732 28.260 30.300 -0.513 0.000 1.102 29 R HN 1.789 nan 8.270 nan 0.000 0.440 30 G N -1.024 107.727 108.800 -0.082 0.000 2.196 30 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.268 30 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.268 30 G C -0.049 174.850 174.900 -0.002 0.000 0.975 30 G CA 0.986 46.067 45.100 -0.031 0.000 0.648 30 G HN 0.592 nan 8.290 nan 0.000 0.538 31 R N 0.361 120.871 120.500 0.018 0.000 2.787 31 R HA 0.814 5.154 4.340 -0.000 0.000 0.271 31 R C 0.023 176.359 176.300 0.059 0.000 0.993 31 R CA -0.755 55.365 56.100 0.033 0.000 0.993 31 R CB 1.037 31.358 30.300 0.037 0.000 1.155 31 R HN 0.455 nan 8.270 nan 0.000 0.486 32 E N 0.444 120.667 120.200 0.039 0.000 2.312 32 E HA 0.477 4.827 4.350 -0.000 0.000 0.267 32 E C -1.001 175.599 176.600 0.002 0.000 0.894 32 E CA -1.114 55.311 56.400 0.042 0.000 0.773 32 E CB 2.560 32.277 29.700 0.029 0.000 1.241 32 E HN 0.235 nan 8.360 nan 0.000 0.432 33 K N 0.629 121.023 120.400 -0.011 0.000 2.422 33 K HA 0.449 4.769 4.320 -0.000 0.000 0.251 33 K C -1.527 174.960 176.600 -0.187 0.000 0.933 33 K CA -0.330 55.877 56.287 -0.133 0.000 0.798 33 K CB 2.067 34.480 32.500 -0.144 0.000 1.238 33 K HN 0.390 nan 8.250 nan 0.000 0.428 34 T N 3.631 117.985 114.554 -0.335 0.000 2.841 34 T HA 0.624 4.974 4.350 -0.000 0.000 0.283 34 T C -1.262 173.172 174.700 -0.444 0.000 1.000 34 T CA -0.381 61.579 62.100 -0.233 0.000 0.977 34 T CB 0.279 69.085 68.868 -0.102 0.000 0.979 34 T HN 0.358 nan 8.240 nan 0.000 0.446 35 F N 1.246 121.267 119.950 0.120 0.000 2.540 35 F HA 0.717 5.244 4.527 0.001 0.000 0.317 35 F C 0.437 176.348 175.800 0.186 0.000 1.104 35 F CA -0.725 57.376 58.000 0.170 0.000 0.913 35 F CB 2.325 41.475 39.000 0.250 0.000 1.170 35 F HN 0.476 nan 8.300 nan 0.000 0.450 36 S N 1.900 117.723 115.700 0.206 0.000 2.543 36 S HA 0.900 5.370 4.470 -0.000 0.000 0.273 36 S C -1.603 172.787 174.600 -0.350 0.000 1.152 36 S CA -0.316 57.806 58.200 -0.130 0.000 0.910 36 S CB 1.317 64.483 63.200 -0.057 0.000 1.105 36 S HN 1.076 nan 8.310 nan 0.000 0.465 37 A N 2.389 124.728 122.820 -0.800 0.000 2.574 37 A HA 0.898 5.218 4.320 -0.000 0.000 0.297 37 A C -0.210 177.141 177.584 -0.388 0.000 1.062 37 A CA -0.300 51.443 52.037 -0.491 0.000 0.686 37 A CB 1.429 20.227 19.000 -0.338 0.000 1.285 37 A HN 1.254 nan 8.150 nan 0.000 0.403 38 G N -0.176 108.437 108.800 -0.312 0.000 2.452 38 G HA2 0.615 4.575 3.960 -0.000 0.000 0.324 38 G HA3 0.615 4.575 3.960 -0.000 0.000 0.324 38 G C -1.542 173.160 174.900 -0.329 0.000 1.214 38 G CA -0.355 44.647 45.100 -0.163 0.000 0.947 38 G HN 0.490 nan 8.290 nan 0.000 0.478 39 Y N 0.199 120.478 120.300 -0.036 0.000 2.429 39 Y HA 0.339 4.890 4.550 0.001 0.000 0.342 39 Y C 1.884 177.767 175.900 -0.028 0.000 1.004 39 Y CA -0.264 57.827 58.100 -0.016 0.000 1.075 39 Y CB 2.515 40.978 38.460 0.005 0.000 1.214 39 Y HN 0.683 nan 8.280 nan 0.000 0.455 40 T N -0.934 113.675 114.554 0.092 0.000 2.821 40 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 40 T C 0.663 175.376 174.700 0.023 0.000 1.046 40 T CA 0.895 63.019 62.100 0.040 0.000 1.139 40 T CB 0.078 68.963 68.868 0.028 0.000 0.871 40 T HN 0.547 nan 8.240 nan 0.000 0.454 41 R N 0.053 120.566 120.500 0.022 0.000 2.605 41 R HA 0.508 4.848 4.340 -0.000 0.000 0.291 41 R C -1.363 174.802 176.300 -0.224 0.000 1.226 41 R CA -0.174 55.877 56.100 -0.081 0.000 0.981 41 R CB 1.784 32.068 30.300 -0.026 0.000 1.215 41 R HN 0.243 nan 8.270 nan 0.000 0.428 42 T N 0.681 115.037 114.554 -0.331 0.000 2.637 42 T HA 0.536 4.886 4.350 -0.000 0.000 0.303 42 T C -1.309 173.145 174.700 -0.410 0.000 1.288 42 T CA -0.109 61.731 62.100 -0.433 0.000 1.040 42 T CB 1.517 70.281 68.868 -0.173 0.000 1.644 42 T HN 0.619 nan 8.240 nan 0.000 0.480 43 T N -0.385 114.007 114.554 -0.269 0.000 2.901 43 T HA 0.491 4.841 4.350 -0.000 0.000 0.293 43 T C 0.839 175.475 174.700 -0.107 0.000 1.084 43 T CA -0.850 61.146 62.100 -0.174 0.000 1.008 43 T CB 1.470 70.262 68.868 -0.127 0.000 1.170 43 T HN 0.481 nan 8.240 nan 0.000 0.509 44 N N 1.132 119.784 118.700 -0.081 0.000 2.069 44 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 44 N C 1.582 177.048 175.510 -0.072 0.000 1.031 44 N CA 1.592 54.613 53.050 -0.048 0.000 0.852 44 N CB -0.461 38.007 38.487 -0.033 0.000 1.018 44 N HN 0.663 nan 8.380 nan 0.000 0.423 45 N N 0.692 119.289 118.700 -0.171 0.000 2.120 45 N HA -0.074 4.666 4.740 -0.000 0.000 0.188 45 N C 1.840 177.250 175.510 -0.167 0.000 1.024 45 N CA 0.690 53.539 53.050 -0.335 0.000 0.852 45 N CB 0.005 37.930 38.487 -0.937 0.000 1.003 45 N HN 0.230 nan 8.380 nan 0.000 0.424 46 R N 0.243 120.666 120.500 -0.129 0.000 2.081 46 R HA 0.002 4.342 4.340 -0.000 0.000 0.235 46 R C 2.096 178.349 176.300 -0.079 0.000 1.131 46 R CA 1.052 57.100 56.100 -0.087 0.000 0.960 46 R CB -0.096 30.157 30.300 -0.079 0.000 0.856 46 R HN 0.258 nan 8.270 nan 0.000 0.436 47 M N 0.476 120.049 119.600 -0.046 0.000 2.175 47 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 47 M C 1.806 178.142 176.300 0.060 0.000 1.063 47 M CA 1.622 56.937 55.300 0.025 0.000 1.119 47 M CB -0.665 31.979 32.600 0.072 0.000 1.377 47 M HN 0.147 nan 8.290 nan 0.000 0.415 48 E N 0.338 120.576 120.200 0.062 0.000 2.077 48 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 48 E C 2.172 178.819 176.600 0.079 0.000 0.989 48 E CA 0.932 57.396 56.400 0.107 0.000 0.800 48 E CB -0.095 29.692 29.700 0.146 0.000 0.746 48 E HN 0.395 nan 8.360 nan 0.000 0.452 49 L N 0.415 121.653 121.223 0.025 0.000 2.072 49 L HA -0.108 4.232 4.340 -0.000 0.000 0.205 49 L C 2.503 179.299 176.870 -0.122 0.000 1.079 49 L CA 0.859 55.641 54.840 -0.097 0.000 0.752 49 L CB -0.111 41.781 42.059 -0.279 0.000 0.906 49 L HN 0.295 nan 8.230 nan 0.000 0.436 50 M N -0.751 118.762 119.600 -0.145 0.000 2.159 50 M HA -0.219 4.261 4.480 -0.000 0.000 0.263 50 M C 2.222 178.312 176.300 -0.351 0.000 1.063 50 M CA 1.905 57.069 55.300 -0.226 0.000 1.110 50 M CB -0.109 32.354 32.600 -0.229 0.000 1.374 50 M HN 0.320 nan 8.290 nan 0.000 0.411 51 A N 0.236 122.901 122.820 -0.258 0.000 1.908 51 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 51 A C 2.267 179.751 177.584 -0.167 0.000 1.181 51 A CA 2.082 53.953 52.037 -0.275 0.000 0.627 51 A CB -1.153 17.871 19.000 0.039 0.000 0.818 51 A HN 0.653 nan 8.150 nan 0.000 0.445 52 A N -0.357 122.437 122.820 -0.044 0.000 1.898 52 A HA 0.235 4.555 4.320 -0.000 0.000 0.216 52 A C 2.521 180.092 177.584 -0.022 0.000 1.181 52 A CA 1.944 54.001 52.037 0.034 0.000 0.620 52 A CB -1.046 18.076 19.000 0.202 0.000 0.819 52 A HN 1.048 nan 8.150 nan 0.000 0.442 53 A N -0.353 122.434 122.820 -0.055 0.000 1.865 53 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 53 A C 2.228 179.724 177.584 -0.146 0.000 1.191 53 A CA 1.965 53.963 52.037 -0.065 0.000 0.623 53 A CB -1.133 17.819 19.000 -0.081 0.000 0.826 53 A HN 0.429 nan 8.150 nan 0.000 0.444 54 V N -0.115 119.639 119.914 -0.266 0.000 2.332 54 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 54 V C 3.045 178.912 176.094 -0.378 0.000 1.055 54 V CA 2.106 64.198 62.300 -0.348 0.000 1.038 54 V CB -1.285 30.218 31.823 -0.532 0.000 0.651 54 V HN 0.644 nan 8.190 nan 0.000 0.450 55 A N -0.448 122.199 122.820 -0.288 0.000 1.898 55 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 55 A C 2.193 179.648 177.584 -0.214 0.000 1.181 55 A CA 1.666 53.562 52.037 -0.235 0.000 0.620 55 A CB -0.491 18.453 19.000 -0.093 0.000 0.819 55 A HN 0.511 nan 8.150 nan 0.000 0.442 56 L N -0.775 120.349 121.223 -0.165 0.000 2.141 56 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 56 L C 2.375 179.192 176.870 -0.088 0.000 1.094 56 L CA 1.205 55.962 54.840 -0.138 0.000 0.763 56 L CB -0.469 41.565 42.059 -0.041 0.000 0.908 56 L HN 0.454 nan 8.230 nan 0.000 0.437 57 E N 0.151 120.283 120.200 -0.113 0.000 2.268 57 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 57 E C 2.129 178.658 176.600 -0.119 0.000 0.995 57 E CA 0.837 57.181 56.400 -0.093 0.000 0.836 57 E CB -0.040 29.587 29.700 -0.122 0.000 0.763 57 E HN 0.486 nan 8.360 nan 0.000 0.491 58 A N 0.733 123.433 122.820 -0.201 0.000 2.167 58 A HA 0.023 4.343 4.320 -0.000 0.000 0.214 58 A C 0.954 178.501 177.584 -0.061 0.000 1.151 58 A CA 0.153 52.102 52.037 -0.147 0.000 0.735 58 A CB -0.150 18.707 19.000 -0.238 0.000 0.802 58 A HN 0.077 nan 8.150 nan 0.000 0.467 59 L N 1.179 122.352 121.223 -0.084 0.000 2.315 59 L HA 0.189 4.529 4.340 -0.000 0.000 0.283 59 L C -0.121 176.759 176.870 0.017 0.000 1.089 59 L CA -0.316 54.480 54.840 -0.074 0.000 0.833 59 L CB 0.654 42.592 42.059 -0.202 0.000 1.170 59 L HN 0.018 nan 8.230 nan 0.000 0.442 60 K N 5.515 125.907 120.400 -0.012 0.000 2.598 60 K HA 0.316 4.636 4.320 -0.000 0.000 0.226 60 K C -0.586 175.989 176.600 -0.042 0.000 1.156 60 K CA -0.117 56.160 56.287 -0.017 0.000 1.122 60 K CB 0.162 32.647 32.500 -0.024 0.000 1.739 60 K HN 0.825 nan 8.250 nan 0.000 0.472 61 E N -1.139 119.039 120.200 -0.037 0.000 2.563 61 E HA 0.015 4.365 4.350 -0.000 0.000 0.292 61 E C -1.217 175.385 176.600 0.003 0.000 1.222 61 E CA -0.805 55.526 56.400 -0.115 0.000 1.039 61 E CB -0.155 29.492 29.700 -0.088 0.000 1.115 61 E HN 0.186 nan 8.360 nan 0.000 0.423 62 H N 0.567 119.646 119.070 0.014 0.000 3.115 62 H HA 0.402 4.958 4.556 0.000 0.000 0.324 62 H C 0.020 175.439 175.328 0.152 0.000 1.007 62 H CA 1.176 57.245 56.048 0.036 0.000 1.385 62 H CB 0.766 30.515 29.762 -0.022 0.000 1.351 62 H HN 0.660 nan 8.280 nan 0.000 0.592 63 A N 3.135 126.229 122.820 0.456 0.000 2.515 63 A HA 0.421 4.741 4.320 -0.000 0.000 0.296 63 A C -0.455 177.190 177.584 0.100 0.000 1.094 63 A CA -0.867 51.263 52.037 0.155 0.000 0.718 63 A CB 1.612 20.569 19.000 -0.071 0.000 1.307 63 A HN 0.712 nan 8.150 nan 0.000 0.408 64 E N 0.616 120.835 120.200 0.031 0.000 2.115 64 E HA 0.484 4.834 4.350 -0.000 0.000 0.282 64 E C -1.138 175.420 176.600 -0.069 0.000 0.987 64 E CA -0.339 56.057 56.400 -0.006 0.000 0.797 64 E CB 1.606 31.311 29.700 0.009 0.000 1.086 64 E HN 0.345 nan 8.360 nan 0.000 0.397 65 V N 4.546 124.376 119.914 -0.141 0.000 2.680 65 V HA 0.340 4.460 4.120 -0.000 0.000 0.309 65 V C -0.414 175.507 176.094 -0.288 0.000 1.052 65 V CA -0.929 61.231 62.300 -0.234 0.000 0.908 65 V CB 1.847 33.467 31.823 -0.338 0.000 1.001 65 V HN 0.572 nan 8.190 nan 0.000 0.431 66 I N 5.084 125.473 120.570 -0.301 0.000 2.354 66 I HA 0.443 4.613 4.170 -0.000 0.000 0.286 66 I C -0.378 175.456 176.117 -0.471 0.000 1.007 66 I CA -0.454 60.638 61.300 -0.346 0.000 1.167 66 I CB 1.336 39.190 38.000 -0.244 0.000 1.320 66 I HN 0.456 nan 8.210 nan 0.000 0.458 67 L N 5.606 126.481 121.223 -0.579 0.000 2.280 67 L HA 0.440 4.780 4.340 -0.000 0.000 0.287 67 L C 0.104 176.722 176.870 -0.420 0.000 1.023 67 L CA -0.120 54.370 54.840 -0.582 0.000 0.819 67 L CB 1.340 42.895 42.059 -0.840 0.000 1.212 67 L HN 0.630 nan 8.230 nan 0.000 0.420 68 S N 3.410 118.890 115.700 -0.367 0.000 2.437 68 S HA 0.650 5.120 4.470 -0.000 0.000 0.305 68 S C -0.510 174.112 174.600 0.038 0.000 1.109 68 S CA -0.283 57.820 58.200 -0.160 0.000 1.099 68 S CB 1.176 64.299 63.200 -0.128 0.000 1.004 68 S HN 0.722 nan 8.310 nan 0.000 0.475 69 T N 2.126 116.765 114.554 0.142 0.000 2.956 69 T HA 0.361 4.711 4.350 -0.000 0.000 0.312 69 T C -0.422 174.440 174.700 0.270 0.000 1.151 69 T CA -0.624 61.622 62.100 0.243 0.000 1.024 69 T CB 1.379 70.448 68.868 0.335 0.000 1.140 69 T HN 0.703 nan 8.240 nan 0.000 0.473 70 D N 1.992 122.521 120.400 0.214 0.000 2.328 70 D HA 0.132 4.772 4.640 -0.000 0.000 0.221 70 D C 0.682 177.084 176.300 0.171 0.000 1.072 70 D CA -0.146 53.958 54.000 0.174 0.000 0.850 70 D CB 0.076 40.951 40.800 0.126 0.000 0.922 70 D HN 0.293 nan 8.370 nan 0.000 0.516 71 S N 0.502 116.328 115.700 0.211 0.000 2.465 71 S HA -0.021 4.449 4.470 -0.000 0.000 0.280 71 S C 1.081 175.741 174.600 0.101 0.000 1.232 71 S CA -0.407 57.899 58.200 0.176 0.000 1.066 71 S CB 0.927 64.259 63.200 0.219 0.000 0.929 71 S HN 0.333 nan 8.310 nan 0.000 0.494 72 Q N 4.572 124.408 119.800 0.061 0.000 2.119 72 Q HA -0.175 4.165 4.340 -0.000 0.000 0.201 72 Q C 1.324 177.303 176.000 -0.036 0.000 0.972 72 Q CA 1.542 57.320 55.803 -0.042 0.000 0.847 72 Q CB -0.269 28.466 28.738 -0.004 0.000 0.903 72 Q HN 0.989 nan 8.270 nan 0.000 0.433 73 Y N 0.554 120.857 120.300 0.005 0.000 2.128 73 Y HA -0.242 4.309 4.550 0.001 0.000 0.284 73 Y C 2.023 178.008 175.900 0.141 0.000 1.154 73 Y CA 1.716 59.896 58.100 0.134 0.000 1.149 73 Y CB -0.404 38.202 38.460 0.244 0.000 0.976 73 Y HN -0.038 nan 8.280 nan 0.000 0.505 74 V N 0.915 120.900 119.914 0.117 0.000 2.343 74 V HA -0.306 3.814 4.120 -0.000 0.000 0.247 74 V C 2.538 178.451 176.094 -0.302 0.000 1.051 74 V CA 2.243 64.577 62.300 0.056 0.000 1.036 74 V CB -0.793 31.143 31.823 0.188 0.000 0.654 74 V HN 0.356 nan 8.190 nan 0.000 0.451 75 R N -0.177 119.939 120.500 -0.641 0.000 2.083 75 R HA -0.218 4.122 4.340 -0.000 0.000 0.237 75 R C 2.393 178.034 176.300 -1.099 0.000 1.137 75 R CA 1.971 57.194 56.100 -1.461 0.000 0.951 75 R CB -0.228 29.191 30.300 -1.469 0.000 0.851 75 R HN 0.586 nan 8.270 nan 0.000 0.434 76 Q N -0.918 118.295 119.800 -0.979 0.000 2.119 76 Q HA -0.089 4.251 4.340 -0.000 0.000 0.201 76 Q C 2.083 177.125 176.000 -1.596 0.000 0.972 76 Q CA 1.365 56.325 55.803 -1.403 0.000 0.847 76 Q CB -0.143 27.492 28.738 -1.837 0.000 0.903 76 Q HN 0.575 nan 8.270 nan 0.000 0.433 77 G N 1.315 109.419 108.800 -1.159 0.000 2.459 77 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.217 77 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.217 77 G C 1.392 175.903 174.900 -0.650 0.000 1.183 77 G CA 0.575 45.120 45.100 -0.924 0.000 0.776 77 G HN 0.166 nan 8.290 nan 0.000 0.552 78 I N 1.848 122.122 120.570 -0.493 0.000 2.252 78 I HA -0.095 4.074 4.170 -0.000 0.000 0.245 78 I C 3.057 178.976 176.117 -0.330 0.000 1.102 78 I CA 2.033 63.104 61.300 -0.382 0.000 1.385 78 I CB -1.326 36.343 38.000 -0.552 0.000 1.064 78 I HN 0.392 nan 8.210 nan 0.000 0.414 79 T N -2.660 111.621 114.554 -0.455 0.000 3.051 79 T HA 0.041 4.391 4.350 -0.000 0.000 0.255 79 T C 1.565 176.093 174.700 -0.287 0.000 1.085 79 T CA 0.506 62.416 62.100 -0.318 0.000 1.109 79 T CB 0.271 68.917 68.868 -0.370 0.000 0.921 79 T HN 0.379 nan 8.240 nan 0.000 0.488 80 Q N -1.592 117.901 119.800 -0.512 0.000 2.527 80 Q HA 0.247 4.587 4.340 -0.000 0.000 0.252 80 Q C 1.535 177.167 176.000 -0.612 0.000 0.827 80 Q CA -0.205 55.318 55.803 -0.468 0.000 0.979 80 Q CB 0.419 28.780 28.738 -0.628 0.000 1.248 80 Q HN 0.420 nan 8.270 nan 0.000 0.578 81 W N 0.880 121.605 121.300 -0.957 0.000 2.580 81 W HA 0.235 4.893 4.660 -0.003 0.000 0.287 81 W C 1.881 177.413 176.519 -1.646 0.000 1.175 81 W CA 0.017 56.432 57.345 -1.551 0.000 1.409 81 W CB -0.718 27.449 29.460 -2.156 0.000 1.101 81 W HN 0.038 nan 8.180 nan 0.000 0.558 82 I N 1.125 121.142 120.570 -0.921 0.000 2.151 82 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 82 I C 2.791 178.618 176.117 -0.484 0.000 1.080 82 I CA 2.203 63.176 61.300 -0.545 0.000 1.339 82 I CB -0.919 36.988 38.000 -0.154 0.000 1.039 82 I HN 0.093 nan 8.210 nan 0.000 0.409 83 H N 0.317 119.197 119.070 -0.317 0.000 2.423 83 H HA -0.067 4.487 4.556 -0.004 0.000 0.297 83 H C 1.471 176.646 175.328 -0.256 0.000 1.075 83 H CA 1.210 57.120 56.048 -0.230 0.000 1.342 83 H CB -0.714 28.951 29.762 -0.161 0.000 1.395 83 H HN 0.409 nan 8.280 nan 0.000 0.530 84 N N 0.381 118.629 118.700 -0.753 0.000 2.250 84 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 84 N C 1.691 177.003 175.510 -0.329 0.000 1.017 84 N CA 0.666 53.442 53.050 -0.458 0.000 0.866 84 N CB -0.241 37.922 38.487 -0.540 0.000 0.985 84 N HN 0.392 nan 8.380 nan 0.000 0.429 85 W N 2.177 123.136 121.300 -0.568 0.000 2.363 85 W HA -0.012 4.644 4.660 -0.006 0.000 0.296 85 W C 2.090 178.069 176.519 -0.901 0.000 1.212 85 W CA 0.563 57.478 57.345 -0.716 0.000 1.260 85 W CB -0.603 28.275 29.460 -0.970 0.000 1.131 85 W HN 0.141 nan 8.180 nan 0.000 0.530 86 K N 0.327 120.325 120.400 -0.670 0.000 2.057 86 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 86 K C 1.940 178.407 176.600 -0.223 0.000 1.049 86 K CA 1.460 57.435 56.287 -0.519 0.000 0.931 86 K CB -0.314 32.046 32.500 -0.234 0.000 0.714 86 K HN 0.023 nan 8.250 nan 0.000 0.440 87 K N 0.524 120.828 120.400 -0.161 0.000 2.097 87 K HA -0.110 4.210 4.320 -0.000 0.000 0.206 87 K C 1.582 178.142 176.600 -0.066 0.000 1.049 87 K CA 1.169 57.407 56.287 -0.082 0.000 0.933 87 K CB 0.013 32.474 32.500 -0.066 0.000 0.717 87 K HN 0.060 nan 8.250 nan 0.000 0.442 88 R N -0.121 120.325 120.500 -0.089 0.000 2.426 88 R HA 0.087 4.427 4.340 -0.000 0.000 0.263 88 R C 0.301 176.583 176.300 -0.031 0.000 0.961 88 R CA 0.282 56.353 56.100 -0.049 0.000 1.086 88 R CB 0.649 30.927 30.300 -0.037 0.000 1.186 88 R HN 0.291 nan 8.270 nan 0.000 0.537 89 G N 1.064 109.847 108.800 -0.028 0.000 2.305 89 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.287 89 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.287 89 G C -0.302 174.714 174.900 0.194 0.000 1.036 89 G CA 0.274 45.423 45.100 0.082 0.000 0.887 89 G HN 0.621 nan 8.290 nan 0.000 0.505 90 W N -2.211 119.079 121.300 -0.016 0.000 5.361 90 W HA -0.184 4.478 4.660 0.003 0.000 0.385 90 W C 0.784 177.182 176.519 -0.203 0.000 1.458 90 W CA 1.248 58.526 57.345 -0.112 0.000 0.922 90 W CB -1.441 27.968 29.460 -0.084 0.000 2.606 90 W HN 0.561 nan 8.180 nan 0.000 1.450 91 K N -0.638 119.744 120.400 -0.029 0.000 2.426 91 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 91 K C 0.702 177.246 176.600 -0.094 0.000 0.941 91 K CA -0.475 55.769 56.287 -0.071 0.000 0.808 91 K CB 1.852 34.338 32.500 -0.023 0.000 1.265 91 K HN -0.101 nan 8.250 nan 0.000 0.432 92 T N -1.454 113.035 114.554 -0.108 0.000 2.729 92 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 92 T C 1.355 176.031 174.700 -0.040 0.000 1.013 92 T CA -0.240 61.820 62.100 -0.067 0.000 0.957 92 T CB 0.834 69.652 68.868 -0.083 0.000 1.130 92 T HN 0.588 nan 8.240 nan 0.000 0.526 93 A N 0.636 123.438 122.820 -0.030 0.000 2.067 93 A HA -0.020 4.300 4.320 -0.000 0.000 0.219 93 A C 1.699 179.269 177.584 -0.025 0.000 1.158 93 A CA 1.402 53.425 52.037 -0.024 0.000 0.661 93 A CB -0.997 17.989 19.000 -0.022 0.000 0.801 93 A HN 0.928 nan 8.150 nan 0.000 0.452 94 D N -1.982 118.400 120.400 -0.030 0.000 2.328 94 D HA 0.045 4.685 4.640 -0.000 0.000 0.226 94 D C 0.443 176.726 176.300 -0.028 0.000 1.066 94 D CA 0.170 54.154 54.000 -0.027 0.000 0.861 94 D CB 0.024 40.807 40.800 -0.029 0.000 0.912 94 D HN 0.147 nan 8.370 nan 0.000 0.521 95 K N -0.691 119.691 120.400 -0.030 0.000 3.446 95 K HA -0.158 4.162 4.320 -0.000 0.000 0.312 95 K C -0.329 176.251 176.600 -0.033 0.000 1.329 95 K CA 0.539 56.810 56.287 -0.027 0.000 0.935 95 K CB -1.717 30.772 32.500 -0.019 0.000 1.281 95 K HN 0.430 nan 8.250 nan 0.000 0.457 96 K N 1.001 121.373 120.400 -0.046 0.000 2.185 96 K HA 0.264 4.584 4.320 -0.000 0.000 0.271 96 K C -2.429 174.128 176.600 -0.071 0.000 1.013 96 K CA -1.829 54.426 56.287 -0.054 0.000 0.943 96 K CB 0.609 33.074 32.500 -0.059 0.000 0.998 96 K HN -0.195 nan 8.250 nan 0.000 0.468 97 P HA -0.063 nan 4.420 nan 0.000 0.266 97 P C -0.352 176.864 177.300 -0.140 0.000 1.195 97 P CA -0.126 62.927 63.100 -0.078 0.000 0.768 97 P CB 0.418 32.080 31.700 -0.064 0.000 0.838 98 V N 3.607 123.386 119.914 -0.225 0.000 2.901 98 V HA -0.079 4.041 4.120 -0.000 0.000 0.307 98 V C 1.128 177.093 176.094 -0.215 0.000 1.084 98 V CA 0.187 62.233 62.300 -0.423 0.000 1.184 98 V CB -0.057 31.199 31.823 -0.945 0.000 0.941 98 V HN 0.520 nan 8.190 nan 0.000 0.493 99 K N 4.416 124.719 120.400 -0.162 0.000 2.451 99 K HA -0.011 4.309 4.320 -0.000 0.000 0.280 99 K C 0.641 177.333 176.600 0.154 0.000 1.020 99 K CA 0.140 56.430 56.287 0.006 0.000 1.008 99 K CB -0.051 32.487 32.500 0.063 0.000 0.917 99 K HN 0.830 nan 8.250 nan 0.000 0.478 100 N N 1.690 120.455 118.700 0.109 0.000 2.741 100 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 100 N C 0.698 176.300 175.510 0.153 0.000 1.115 100 N CA 0.872 53.993 53.050 0.118 0.000 0.724 100 N CB -1.698 36.876 38.487 0.145 0.000 1.090 100 N HN 0.447 nan 8.380 nan 0.000 0.558 101 V N 1.234 121.198 119.914 0.084 0.000 2.469 101 V HA -0.299 3.821 4.120 -0.000 0.000 0.251 101 V C 2.242 178.266 176.094 -0.116 0.000 1.064 101 V CA 2.823 65.121 62.300 -0.003 0.000 1.066 101 V CB -0.143 31.606 31.823 -0.124 0.000 0.667 101 V HN 0.511 nan 8.190 nan 0.000 0.461 102 D N -0.184 120.157 120.400 -0.097 0.000 2.116 102 D HA -0.264 4.376 4.640 -0.000 0.000 0.193 102 D C 2.027 178.268 176.300 -0.098 0.000 0.998 102 D CA 2.191 56.124 54.000 -0.111 0.000 0.836 102 D CB -0.720 40.033 40.800 -0.079 0.000 0.951 102 D HN 0.514 nan 8.370 nan 0.000 0.449 103 L N -1.465 119.702 121.223 -0.094 0.000 2.131 103 L HA 0.012 4.352 4.340 -0.000 0.000 0.206 103 L C 2.736 179.554 176.870 -0.086 0.000 1.087 103 L CA 0.661 55.421 54.840 -0.133 0.000 0.767 103 L CB -0.474 41.457 42.059 -0.214 0.000 0.917 103 L HN 0.057 nan 8.230 nan 0.000 0.441 104 W N 0.500 121.818 121.300 0.030 0.000 2.358 104 W HA -0.187 4.476 4.660 0.004 0.000 0.303 104 W C 2.732 179.249 176.519 -0.003 0.000 1.208 104 W CA 0.634 58.056 57.345 0.129 0.000 1.274 104 W CB -0.125 29.537 29.460 0.337 0.000 1.138 104 W HN 0.159 nan 8.180 nan 0.000 0.515 105 Q N -0.061 119.689 119.800 -0.083 0.000 2.119 105 Q HA -0.190 4.150 4.340 -0.000 0.000 0.201 105 Q C 2.247 178.230 176.000 -0.028 0.000 0.972 105 Q CA 1.249 56.919 55.803 -0.222 0.000 0.847 105 Q CB -0.370 28.089 28.738 -0.465 0.000 0.903 105 Q HN 0.322 nan 8.270 nan 0.000 0.433 106 R N 0.665 121.153 120.500 -0.020 0.000 2.075 106 R HA -0.150 4.190 4.340 -0.000 0.000 0.232 106 R C 2.215 178.549 176.300 0.057 0.000 1.126 106 R CA 0.912 57.011 56.100 -0.001 0.000 0.963 106 R CB -0.159 30.120 30.300 -0.035 0.000 0.858 106 R HN 0.229 nan 8.270 nan 0.000 0.435 107 L N 1.180 122.467 121.223 0.106 0.000 2.056 107 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 107 L C 1.776 178.794 176.870 0.248 0.000 1.078 107 L CA 2.247 57.195 54.840 0.179 0.000 0.749 107 L CB -0.569 41.626 42.059 0.226 0.000 0.901 107 L HN 0.177 nan 8.230 nan 0.000 0.433 108 D N -0.483 120.091 120.400 0.290 0.000 2.123 108 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 108 D C 2.122 178.549 176.300 0.211 0.000 0.992 108 D CA 1.440 55.621 54.000 0.303 0.000 0.833 108 D CB -0.029 41.003 40.800 0.387 0.000 0.954 108 D HN 0.471 nan 8.370 nan 0.000 0.455 109 A N 0.579 123.488 122.820 0.149 0.000 1.865 109 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 109 A C 2.426 180.071 177.584 0.102 0.000 1.191 109 A CA 2.531 54.629 52.037 0.101 0.000 0.623 109 A CB -1.261 17.773 19.000 0.057 0.000 0.826 109 A HN 0.328 nan 8.150 nan 0.000 0.444 110 A N 0.154 123.043 122.820 0.115 0.000 1.902 110 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 110 A C 2.172 179.878 177.584 0.202 0.000 1.181 110 A CA 1.801 53.921 52.037 0.137 0.000 0.623 110 A CB -0.848 18.221 19.000 0.115 0.000 0.818 110 A HN 1.165 nan 8.150 nan 0.000 0.443 111 L N -1.476 119.886 121.223 0.231 0.000 2.141 111 L HA 0.139 4.479 4.340 -0.000 0.000 0.209 111 L C 2.021 179.002 176.870 0.185 0.000 1.094 111 L CA 2.118 57.117 54.840 0.265 0.000 0.763 111 L CB -1.236 41.046 42.059 0.371 0.000 0.908 111 L HN 0.130 nan 8.230 nan 0.000 0.437 112 G N -1.144 107.738 108.800 0.138 0.000 2.776 112 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.209 112 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.209 112 G C 1.315 176.219 174.900 0.006 0.000 1.145 112 G CA 0.198 45.347 45.100 0.082 0.000 0.791 112 G HN 0.479 nan 8.290 nan 0.000 0.530 113 Q N -0.336 119.416 119.800 -0.081 0.000 2.281 113 Q HA 0.151 4.491 4.340 -0.000 0.000 0.215 113 Q C 0.062 175.827 176.000 -0.392 0.000 0.867 113 Q CA 0.335 56.013 55.803 -0.209 0.000 0.940 113 Q CB 0.692 29.210 28.738 -0.365 0.000 1.111 113 Q HN 0.517 nan 8.270 nan 0.000 0.513 114 H N -0.179 118.933 119.070 0.070 0.000 2.855 114 H HA 0.406 4.962 4.556 0.000 0.000 0.363 114 H C -0.438 174.878 175.328 -0.020 0.000 1.185 114 H CA -0.583 55.478 56.048 0.021 0.000 1.174 114 H CB 1.070 30.818 29.762 -0.023 0.000 1.857 114 H HN -0.073 nan 8.280 nan 0.000 0.565 115 Q N 1.464 121.327 119.800 0.104 0.000 2.368 115 Q HA 0.466 4.806 4.340 -0.000 0.000 0.256 115 Q C -0.401 175.574 176.000 -0.041 0.000 0.980 115 Q CA -0.211 55.605 55.803 0.022 0.000 0.887 115 Q CB 1.235 29.973 28.738 0.001 0.000 1.221 115 Q HN 0.319 nan 8.270 nan 0.000 0.458 116 I N 2.381 122.903 120.570 -0.079 0.000 2.436 116 I HA 0.334 4.504 4.170 -0.000 0.000 0.289 116 I C -0.325 175.630 176.117 -0.270 0.000 1.010 116 I CA -0.762 60.368 61.300 -0.283 0.000 1.098 116 I CB 1.734 39.430 38.000 -0.507 0.000 1.266 116 I HN 0.342 nan 8.210 nan 0.000 0.434 117 K N 6.395 126.603 120.400 -0.320 0.000 2.263 117 K HA 0.330 4.650 4.320 -0.000 0.000 0.272 117 K C -1.629 174.731 176.600 -0.401 0.000 1.033 117 K CA -0.461 55.688 56.287 -0.230 0.000 0.884 117 K CB 0.804 33.208 32.500 -0.159 0.000 1.107 117 K HN 0.424 nan 8.250 nan 0.000 0.460 118 W N 3.422 124.487 121.300 -0.393 0.000 2.338 118 W HA 0.233 4.893 4.660 0.000 0.000 0.307 118 W C -0.110 175.860 176.519 -0.915 0.000 1.167 118 W CA -0.519 56.363 57.345 -0.771 0.000 1.208 118 W CB 1.050 29.800 29.460 -1.183 0.000 1.228 118 W HN 0.368 nan 8.180 nan 0.000 0.499 119 E N 2.999 122.872 120.200 -0.544 0.000 2.073 119 E HA 0.118 4.468 4.350 -0.000 0.000 0.269 119 E C -1.247 175.191 176.600 -0.270 0.000 0.917 119 E CA -0.707 55.480 56.400 -0.355 0.000 0.757 119 E CB 0.604 30.202 29.700 -0.169 0.000 1.111 119 E HN 0.434 nan 8.360 nan 0.000 0.410 120 W N 4.213 125.561 121.300 0.081 0.000 2.365 120 W HA 0.200 4.859 4.660 -0.001 0.000 0.371 120 W C 0.574 177.091 176.519 -0.003 0.000 1.006 120 W CA -0.909 56.463 57.345 0.045 0.000 1.528 120 W CB 0.279 29.752 29.460 0.021 0.000 1.497 120 W HN 0.219 nan 8.180 nan 0.000 0.367 121 V N 0.812 120.802 119.914 0.128 0.000 2.785 121 V HA 0.419 4.539 4.120 -0.000 0.000 0.300 121 V C 0.558 176.647 176.094 -0.007 0.000 1.062 121 V CA -0.876 61.368 62.300 -0.093 0.000 1.029 121 V CB 1.875 33.392 31.823 -0.511 0.000 1.024 121 V HN 0.484 nan 8.190 nan 0.000 0.477 122 K N 2.149 122.556 120.400 0.012 0.000 2.354 122 K HA 0.525 4.845 4.320 -0.000 0.000 0.194 122 K C 0.588 177.225 176.600 0.062 0.000 1.045 122 K CA 0.829 57.154 56.287 0.064 0.000 1.026 122 K CB 0.826 33.377 32.500 0.085 0.000 0.866 122 K HN 1.138 nan 8.250 nan 0.000 0.530 123 G N -1.617 107.242 108.800 0.097 0.000 2.667 123 G HA2 0.136 4.096 3.960 -0.000 0.000 0.294 123 G HA3 0.136 4.096 3.960 -0.000 0.000 0.294 123 G C -0.842 174.207 174.900 0.248 0.000 1.467 123 G CA -0.683 44.475 45.100 0.097 0.000 0.852 123 G HN 0.150 nan 8.290 nan 0.000 0.521 124 H N 0.393 119.553 119.070 0.151 0.000 2.462 124 H HA 0.193 4.749 4.556 -0.000 0.000 0.292 124 H C 2.125 177.541 175.328 0.147 0.000 1.049 124 H CA 0.539 56.680 56.048 0.154 0.000 1.334 124 H CB 0.436 30.253 29.762 0.093 0.000 1.404 124 H HN 0.607 nan 8.280 nan 0.000 0.544 125 A N 0.830 123.785 122.820 0.226 0.000 2.548 125 A HA 0.316 4.636 4.320 -0.000 0.000 0.247 125 A C 1.505 179.088 177.584 -0.002 0.000 1.067 125 A CA 0.697 52.795 52.037 0.101 0.000 0.757 125 A CB -0.633 18.408 19.000 0.068 0.000 0.996 125 A HN 0.631 nan 8.150 nan 0.000 0.504 126 G N 2.032 110.783 108.800 -0.081 0.000 2.162 126 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.260 126 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.260 126 G C 0.047 174.701 174.900 -0.409 0.000 0.976 126 G CA 0.918 45.873 45.100 -0.241 0.000 0.655 126 G HN 1.230 nan 8.290 nan 0.000 0.533 127 H N 0.012 119.113 119.070 0.053 0.000 2.336 127 H HA 0.329 4.885 4.556 0.000 0.000 0.230 127 H C -1.322 173.990 175.328 -0.027 0.000 1.426 127 H CA -1.216 54.861 56.048 0.048 0.000 1.359 127 H CB 1.386 31.221 29.762 0.123 0.000 1.555 127 H HN 0.197 nan 8.280 nan 0.000 0.512 128 P HA -0.173 nan 4.420 nan 0.000 0.217 128 P C 0.821 178.021 177.300 -0.166 0.000 1.150 128 P CA 1.165 64.210 63.100 -0.091 0.000 0.832 128 P CB 0.666 32.307 31.700 -0.099 0.000 0.787 129 E N 0.009 120.028 120.200 -0.301 0.000 2.152 129 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 129 E C 1.896 178.377 176.600 -0.199 0.000 0.983 129 E CA 1.065 57.189 56.400 -0.460 0.000 0.818 129 E CB -0.832 28.050 29.700 -1.362 0.000 0.758 129 E HN 0.352 nan 8.360 nan 0.000 0.467 130 N N 0.499 119.174 118.700 -0.042 0.000 2.188 130 N HA -0.156 4.584 4.740 -0.000 0.000 0.184 130 N C 1.639 177.121 175.510 -0.047 0.000 1.018 130 N CA 1.133 54.245 53.050 0.103 0.000 0.858 130 N CB -0.001 38.615 38.487 0.214 0.000 0.989 130 N HN 0.180 nan 8.380 nan 0.000 0.426 131 E N 0.942 121.005 120.200 -0.230 0.000 2.077 131 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 131 E C 2.061 178.483 176.600 -0.296 0.000 0.989 131 E CA 0.830 56.863 56.400 -0.612 0.000 0.800 131 E CB 0.090 29.486 29.700 -0.506 0.000 0.746 131 E HN 0.225 nan 8.360 nan 0.000 0.452 132 R N -0.076 120.325 120.500 -0.166 0.000 2.096 132 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 132 R C 2.163 178.442 176.300 -0.035 0.000 1.127 132 R CA 1.328 57.371 56.100 -0.095 0.000 0.968 132 R CB -0.259 29.986 30.300 -0.090 0.000 0.861 132 R HN 0.209 nan 8.270 nan 0.000 0.440 133 A N 0.512 123.334 122.820 0.004 0.000 1.930 133 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 133 A C 1.779 179.414 177.584 0.085 0.000 1.175 133 A CA 1.816 53.904 52.037 0.084 0.000 0.627 133 A CB -0.612 18.481 19.000 0.155 0.000 0.815 133 A HN 0.533 nan 8.150 nan 0.000 0.443 134 D N -0.336 120.098 120.400 0.056 0.000 2.097 134 D HA -0.165 4.475 4.640 -0.000 0.000 0.195 134 D C 1.871 178.204 176.300 0.055 0.000 0.989 134 D CA 1.702 55.756 54.000 0.091 0.000 0.827 134 D CB -0.196 40.683 40.800 0.133 0.000 0.966 134 D HN 0.598 nan 8.370 nan 0.000 0.456 135 E N -0.345 119.858 120.200 0.004 0.000 2.085 135 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 135 E C 2.380 178.989 176.600 0.015 0.000 0.994 135 E CA 0.656 57.059 56.400 0.005 0.000 0.801 135 E CB -0.106 29.581 29.700 -0.021 0.000 0.743 135 E HN 0.378 nan 8.360 nan 0.000 0.453 136 L N 0.525 121.761 121.223 0.021 0.000 2.012 136 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 136 L C 2.619 179.503 176.870 0.024 0.000 1.073 136 L CA 1.183 56.037 54.840 0.023 0.000 0.748 136 L CB -0.507 41.580 42.059 0.047 0.000 0.891 136 L HN 0.155 nan 8.230 nan 0.000 0.431 137 A N 0.145 123.000 122.820 0.059 0.000 1.877 137 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 137 A C 2.360 179.968 177.584 0.040 0.000 1.186 137 A CA 1.697 53.773 52.037 0.065 0.000 0.620 137 A CB -0.520 18.550 19.000 0.116 0.000 0.822 137 A HN 0.337 nan 8.150 nan 0.000 0.443 138 R N -0.520 120.006 120.500 0.043 0.000 2.096 138 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 138 R C 2.436 178.743 176.300 0.012 0.000 1.127 138 R CA 1.175 57.294 56.100 0.031 0.000 0.968 138 R CB -0.468 29.856 30.300 0.039 0.000 0.861 138 R HN 0.515 nan 8.270 nan 0.000 0.440 139 A N 1.248 124.071 122.820 0.004 0.000 1.930 139 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 139 A C 2.351 179.921 177.584 -0.023 0.000 1.175 139 A CA 1.569 53.601 52.037 -0.010 0.000 0.627 139 A CB -0.550 18.442 19.000 -0.013 0.000 0.815 139 A HN 0.386 nan 8.150 nan 0.000 0.443 140 A N -0.246 122.554 122.820 -0.034 0.000 1.969 140 A HA 0.232 4.552 4.320 -0.000 0.000 0.218 140 A C 2.408 179.967 177.584 -0.041 0.000 1.169 140 A CA 1.746 53.746 52.037 -0.062 0.000 0.635 140 A CB -0.796 18.137 19.000 -0.110 0.000 0.810 140 A HN 0.997 nan 8.150 nan 0.000 0.445 141 A N -0.544 122.268 122.820 -0.013 0.000 2.015 141 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 141 A C 2.137 179.716 177.584 -0.008 0.000 1.163 141 A CA 1.533 53.571 52.037 0.002 0.000 0.646 141 A CB -0.498 18.511 19.000 0.014 0.000 0.806 141 A HN 0.525 nan 8.150 nan 0.000 0.448 142 M N -0.738 118.855 119.600 -0.012 0.000 2.492 142 M HA 0.017 4.497 4.480 -0.000 0.000 0.262 142 M C 0.008 176.295 176.300 -0.022 0.000 1.090 142 M CA 0.768 56.059 55.300 -0.013 0.000 1.110 142 M CB 0.028 32.621 32.600 -0.010 0.000 1.407 142 M HN 0.248 nan 8.290 nan 0.000 0.470 143 N N 1.047 119.727 118.700 -0.033 0.000 2.703 143 N HA 0.267 5.007 4.740 -0.000 0.000 0.283 143 N C -2.661 172.812 175.510 -0.063 0.000 1.851 143 N CA -0.742 52.282 53.050 -0.042 0.000 0.826 143 N CB 1.364 39.826 38.487 -0.042 0.000 1.239 143 N HN 0.051 nan 8.380 nan 0.000 0.495 144 P HA 0.118 nan 4.420 nan 0.000 0.271 144 P C 0.631 177.867 177.300 -0.106 0.000 1.216 144 P CA 0.168 63.214 63.100 -0.090 0.000 0.776 144 P CB 1.211 32.882 31.700 -0.049 0.000 0.881 145 T N -1.017 113.438 114.554 -0.166 0.000 2.993 145 T HA 0.267 4.617 4.350 -0.000 0.000 0.260 145 T C 0.575 175.175 174.700 -0.167 0.000 0.939 145 T CA -0.085 61.931 62.100 -0.140 0.000 0.886 145 T CB -0.077 68.713 68.868 -0.131 0.000 1.209 145 T HN 0.173 nan 8.240 nan 0.000 0.518 146 L N 0.948 121.994 121.223 -0.296 0.000 2.313 146 L HA 0.667 5.007 4.340 -0.000 0.000 0.268 146 L C -0.217 176.586 176.870 -0.112 0.000 1.010 146 L CA -1.137 53.522 54.840 -0.301 0.000 0.814 146 L CB 2.061 43.704 42.059 -0.693 0.000 1.304 146 L HN 0.097 nan 8.230 nan 0.000 0.441 147 E N 0.578 120.806 120.200 0.047 0.000 2.175 147 E HA 0.079 4.429 4.350 -0.000 0.000 0.278 147 E C -1.246 175.557 176.600 0.337 0.000 0.969 147 E CA -0.584 55.915 56.400 0.165 0.000 0.796 147 E CB 1.323 31.082 29.700 0.097 0.000 1.104 147 E HN 0.362 nan 8.360 nan 0.000 0.395 148 D N 3.134 123.746 120.400 0.354 0.000 2.517 148 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 148 D C 0.449 176.834 176.300 0.143 0.000 1.158 148 D CA 0.068 54.189 54.000 0.202 0.000 0.992 148 D CB 0.444 41.267 40.800 0.040 0.000 1.058 148 D HN 0.344 nan 8.370 nan 0.000 0.516 149 T N 1.162 115.789 114.554 0.122 0.000 2.803 149 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 149 T C 1.693 176.426 174.700 0.054 0.000 1.052 149 T CA 1.321 63.470 62.100 0.082 0.000 1.136 149 T CB 0.065 68.972 68.868 0.064 0.000 0.864 149 T HN 0.493 nan 8.240 nan 0.000 0.467 150 G N -0.528 108.296 108.800 0.040 0.000 3.042 150 G HA2 0.109 4.069 3.960 -0.000 0.000 0.212 150 G HA3 0.109 4.069 3.960 -0.000 0.000 0.212 150 G C 0.192 175.104 174.900 0.020 0.000 1.166 150 G CA -0.539 44.566 45.100 0.008 0.000 0.767 150 G HN 0.584 nan 8.290 nan 0.000 0.546 151 Y N 1.287 121.569 120.300 -0.030 0.000 2.526 151 Y HA 0.381 4.932 4.550 0.000 0.000 0.330 151 Y C 0.244 176.133 175.900 -0.018 0.000 1.156 151 Y CA -0.302 57.781 58.100 -0.028 0.000 1.419 151 Y CB 0.547 38.993 38.460 -0.023 0.000 1.250 151 Y HN 0.148 nan 8.280 nan 0.000 0.540 152 Q N 5.065 124.268 119.800 -0.996 0.000 2.347 152 Q HA 0.481 4.821 4.340 -0.000 0.000 0.271 152 Q C -1.400 174.030 176.000 -0.949 0.000 1.064 152 Q CA -1.047 54.277 55.803 -0.798 0.000 0.800 152 Q CB 1.904 30.432 28.738 -0.350 0.000 1.304 152 Q HN 0.689 nan 8.270 nan 0.000 0.438 153 V N 3.992 123.554 119.914 -0.586 0.000 2.928 153 V HA -0.049 4.071 4.120 -0.000 0.000 0.307 153 V C 0.495 176.496 176.094 -0.156 0.000 1.105 153 V CA 1.111 63.259 62.300 -0.253 0.000 1.223 153 V CB 0.387 32.157 31.823 -0.089 0.000 0.930 153 V HN 1.049 nan 8.190 nan 0.000 0.499 154 E N 0.000 120.172 120.200 -0.046 0.000 2.725 154 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 154 E CA 0.000 56.386 56.400 -0.023 0.000 0.976 154 E CB 0.000 29.682 29.700 -0.030 0.000 0.812 154 E HN 0.000 nan 8.360 nan 0.000 0.440