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 1rnh_1_A DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRXELXA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKKRGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV KGHAGHPENE RCDELARAAA XNPTLEDTGY DATA SEQUENCE Q VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.818 176.870 -0.086 0.000 1.165 2 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 2 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 3 K N -1.285 119.054 120.400 -0.102 0.000 1.122 3 K HA 0.048 4.368 4.320 -0.000 0.000 0.071 3 K C -0.509 176.086 176.600 -0.010 0.000 2.379 3 K CA 0.308 56.569 56.287 -0.044 0.000 0.982 3 K CB -0.308 32.191 32.500 -0.002 0.000 2.642 3 K HN 0.292 nan 8.250 nan 0.000 0.324 4 Q N 1.469 121.243 119.800 -0.043 0.000 2.368 4 Q HA 0.364 4.704 4.340 -0.000 0.000 0.237 4 Q C -0.632 175.356 176.000 -0.020 0.000 0.987 4 Q CA -0.133 55.650 55.803 -0.034 0.000 0.896 4 Q CB 2.168 30.875 28.738 -0.052 0.000 1.241 4 Q HN 0.009 nan 8.270 nan 0.000 0.485 5 V N 1.682 121.587 119.914 -0.015 0.000 2.531 5 V HA 0.219 4.339 4.120 -0.000 0.000 0.301 5 V C -0.693 175.346 176.094 -0.093 0.000 1.034 5 V CA -0.666 61.638 62.300 0.007 0.000 0.865 5 V CB 1.854 33.705 31.823 0.046 0.000 0.995 5 V HN 0.710 nan 8.190 nan 0.000 0.424 6 E N 4.941 125.094 120.200 -0.079 0.000 2.156 6 E HA 0.625 4.975 4.350 -0.000 0.000 0.279 6 E C -1.101 175.328 176.600 -0.284 0.000 0.965 6 E CA -0.375 55.895 56.400 -0.217 0.000 0.789 6 E CB 2.156 31.800 29.700 -0.093 0.000 1.098 6 E HN 0.534 nan 8.360 nan 0.000 0.397 7 I N 3.295 123.560 120.570 -0.510 0.000 2.509 7 I HA 0.409 4.579 4.170 -0.000 0.000 0.293 7 I C -0.891 174.839 176.117 -0.644 0.000 1.020 7 I CA -0.831 60.252 61.300 -0.363 0.000 1.088 7 I CB 1.137 38.993 38.000 -0.240 0.000 1.267 7 I HN 0.387 nan 8.210 nan 0.000 0.430 8 F N 2.731 122.703 119.950 0.036 0.000 2.507 8 F HA 0.599 5.125 4.527 -0.000 0.000 0.325 8 F C 0.318 176.171 175.800 0.088 0.000 1.116 8 F CA -0.600 57.434 58.000 0.057 0.000 0.930 8 F CB 2.338 41.374 39.000 0.061 0.000 1.146 8 F HN 0.364 nan 8.300 nan 0.000 0.447 9 T N -0.933 113.768 114.554 0.245 0.000 2.903 9 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 9 T C -1.736 173.098 174.700 0.224 0.000 1.093 9 T CA -0.654 61.574 62.100 0.214 0.000 1.002 9 T CB 2.642 71.600 68.868 0.150 0.000 1.127 9 T HN 0.501 nan 8.240 nan 0.000 0.488 10 D N -0.874 119.658 120.400 0.219 0.000 2.663 10 D HA 0.644 5.284 4.640 -0.000 0.000 0.233 10 D C -0.867 175.559 176.300 0.209 0.000 1.240 10 D CA -0.026 54.099 54.000 0.208 0.000 0.774 10 D CB 2.107 43.035 40.800 0.213 0.000 1.443 10 D HN 1.113 nan 8.370 nan 0.000 0.441 11 G N -0.019 108.885 108.800 0.174 0.000 2.696 11 G HA2 0.659 4.618 3.960 -0.000 0.000 0.295 11 G HA3 0.659 4.618 3.960 -0.000 0.000 0.295 11 G C -1.293 173.673 174.900 0.110 0.000 1.398 11 G CA -0.258 44.944 45.100 0.170 0.000 0.920 11 G HN 0.741 nan 8.290 nan 0.000 0.492 12 S N -1.447 114.306 115.700 0.089 0.000 2.587 12 S HA 0.628 5.098 4.470 -0.000 0.000 0.269 12 S C -1.566 173.051 174.600 0.029 0.000 1.154 12 S CA -0.763 57.468 58.200 0.051 0.000 0.824 12 S CB 1.587 64.822 63.200 0.058 0.000 1.118 12 S HN 1.050 nan 8.310 nan 0.000 0.462 13 C N 2.836 122.139 119.300 0.006 0.000 2.340 13 C HA 0.552 5.011 4.460 -0.000 0.000 0.323 13 C C 1.630 176.618 174.990 -0.004 0.000 1.260 13 C CA -0.652 58.360 59.018 -0.010 0.000 1.464 13 C CB 0.291 28.005 27.740 -0.044 0.000 2.156 13 C HN 0.897 nan 8.230 nan 0.000 0.476 14 L N 3.185 124.408 121.223 0.001 0.000 1.956 14 L HA 0.079 4.418 4.340 -0.000 0.000 0.216 14 L C 1.563 178.432 176.870 -0.002 0.000 1.073 14 L CA 2.010 56.852 54.840 0.003 0.000 0.762 14 L CB -1.381 40.681 42.059 0.004 0.000 0.889 14 L HN 0.853 nan 8.230 nan 0.000 0.433 15 G N -1.151 107.644 108.800 -0.008 0.000 2.448 15 G HA2 0.417 4.377 3.960 -0.000 0.000 0.324 15 G HA3 0.417 4.377 3.960 -0.000 0.000 0.324 15 G C -0.872 174.013 174.900 -0.026 0.000 1.203 15 G CA -0.433 44.661 45.100 -0.011 0.000 0.954 15 G HN 0.278 nan 8.290 nan 0.000 0.480 16 N N 1.521 120.203 118.700 -0.029 0.000 2.461 16 N HA 0.381 5.121 4.740 -0.000 0.000 0.284 16 N C -2.317 173.171 175.510 -0.037 0.000 1.049 16 N CA -1.211 51.808 53.050 -0.052 0.000 0.889 16 N CB 2.294 40.748 38.487 -0.056 0.000 1.365 16 N HN 0.363 nan 8.380 nan 0.000 0.499 17 P HA 0.392 nan 4.420 nan 0.000 0.271 17 P C -0.157 177.105 177.300 -0.063 0.000 1.216 17 P CA 0.015 63.056 63.100 -0.098 0.000 0.776 17 P CB 1.569 33.235 31.700 -0.056 0.000 0.881 18 G N 1.770 110.519 108.800 -0.085 0.000 2.428 18 G HA2 0.413 4.373 3.960 -0.000 0.000 0.305 18 G HA3 0.413 4.373 3.960 -0.000 0.000 0.305 18 G C -3.414 171.465 174.900 -0.035 0.000 1.260 18 G CA -0.853 44.225 45.100 -0.036 0.000 0.853 18 G HN 0.318 nan 8.290 nan 0.000 0.480 19 P HA 0.473 nan 4.420 nan 0.000 0.271 19 P C 0.238 177.547 177.300 0.015 0.000 1.216 19 P CA 0.479 63.589 63.100 0.016 0.000 0.776 19 P CB 1.433 33.142 31.700 0.016 0.000 0.881 20 G N 0.530 109.359 108.800 0.048 0.000 2.788 20 G HA2 0.773 4.732 3.960 -0.000 0.000 0.293 20 G HA3 0.773 4.732 3.960 -0.000 0.000 0.293 20 G C -1.170 173.792 174.900 0.104 0.000 1.392 20 G CA -0.664 44.465 45.100 0.049 0.000 0.810 20 G HN 0.699 nan 8.290 nan 0.000 0.508 21 G N -1.916 106.943 108.800 0.099 0.000 2.559 21 G HA2 0.721 4.681 3.960 -0.000 0.000 0.291 21 G HA3 0.721 4.681 3.960 -0.000 0.000 0.291 21 G C -1.702 173.272 174.900 0.122 0.000 1.424 21 G CA -0.187 44.962 45.100 0.081 0.000 0.786 21 G HN 1.517 nan 8.290 nan 0.000 0.485 22 Y N -1.800 118.580 120.300 0.134 0.000 2.609 22 Y HA 0.880 5.430 4.550 -0.000 0.000 0.342 22 Y C 0.056 176.028 175.900 0.120 0.000 1.058 22 Y CA -1.517 56.652 58.100 0.115 0.000 1.055 22 Y CB 1.754 40.283 38.460 0.114 0.000 1.292 22 Y HN 1.032 nan 8.280 nan 0.000 0.476 23 G N 0.142 109.144 108.800 0.337 0.000 2.701 23 G HA2 0.747 4.707 3.960 -0.000 0.000 0.300 23 G HA3 0.747 4.707 3.960 -0.000 0.000 0.300 23 G C -2.024 173.087 174.900 0.351 0.000 1.410 23 G CA -0.629 44.630 45.100 0.266 0.000 1.014 23 G HN 1.202 nan 8.290 nan 0.000 0.509 24 A N 1.823 124.869 122.820 0.376 0.000 2.427 24 A HA 0.803 5.123 4.320 -0.000 0.000 0.298 24 A C -1.087 176.710 177.584 0.355 0.000 1.036 24 A CA -0.509 51.742 52.037 0.357 0.000 0.701 24 A CB 1.207 20.417 19.000 0.350 0.000 1.250 24 A HN 0.691 nan 8.150 nan 0.000 0.412 25 I N 2.321 123.083 120.570 0.321 0.000 2.406 25 I HA 0.411 4.581 4.170 -0.000 0.000 0.290 25 I C -0.769 175.535 176.117 0.313 0.000 0.999 25 I CA -0.436 61.032 61.300 0.279 0.000 1.124 25 I CB 1.800 39.947 38.000 0.244 0.000 1.289 25 I HN 0.611 nan 8.210 nan 0.000 0.441 26 L N 7.005 128.384 121.223 0.260 0.000 2.305 26 L HA 0.541 4.881 4.340 -0.000 0.000 0.284 26 L C -0.530 176.453 176.870 0.188 0.000 1.013 26 L CA -0.498 54.478 54.840 0.227 0.000 0.819 26 L CB 0.714 42.974 42.059 0.334 0.000 1.227 26 L HN 0.552 nan 8.230 nan 0.000 0.417 27 R N 5.147 125.752 120.500 0.175 0.000 2.272 27 R HA 0.250 4.589 4.340 -0.000 0.000 0.323 27 R C -1.682 174.708 176.300 0.149 0.000 1.002 27 R CA -0.561 55.630 56.100 0.152 0.000 0.900 27 R CB 1.427 31.819 30.300 0.153 0.000 1.151 27 R HN 0.489 nan 8.270 nan 0.000 0.507 28 Y N 4.080 124.400 120.300 0.033 0.000 2.349 28 Y HA 0.167 4.716 4.550 -0.000 0.000 0.324 28 Y C 0.052 175.963 175.900 0.018 0.000 1.005 28 Y CA -0.693 57.418 58.100 0.019 0.000 1.240 28 Y CB 0.660 39.133 38.460 0.022 0.000 1.117 28 Y HN 0.632 nan 8.280 nan 0.000 0.463 29 R N 4.616 124.861 120.500 -0.425 0.000 3.281 29 R HA -0.143 4.197 4.340 -0.000 0.000 0.271 29 R C 0.164 176.404 176.300 -0.099 0.000 1.099 29 R CA 1.015 56.928 56.100 -0.312 0.000 0.732 29 R CB -2.059 28.040 30.300 -0.335 0.000 1.269 29 R HN 1.749 nan 8.270 nan 0.000 0.412 30 G N 1.083 109.844 108.800 -0.066 0.000 2.390 30 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.299 30 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.299 30 G C -0.087 174.814 174.900 0.002 0.000 1.002 30 G CA 0.856 45.943 45.100 -0.023 0.000 0.979 30 G HN 0.662 nan 8.290 nan 0.000 0.513 31 R N 0.134 120.649 120.500 0.025 0.000 2.510 31 R HA 0.311 4.650 4.340 -0.000 0.000 0.294 31 R C -0.581 175.755 176.300 0.060 0.000 1.056 31 R CA -0.492 55.634 56.100 0.042 0.000 0.918 31 R CB 1.063 31.402 30.300 0.065 0.000 1.187 31 R HN 0.434 nan 8.270 nan 0.000 0.437 32 E N 2.913 123.134 120.200 0.036 0.000 2.266 32 E HA 0.301 4.651 4.350 -0.000 0.000 0.277 32 E C -0.678 175.921 176.600 -0.001 0.000 1.018 32 E CA -0.424 55.998 56.400 0.037 0.000 0.840 32 E CB 1.904 31.617 29.700 0.022 0.000 1.082 32 E HN 0.241 nan 8.360 nan 0.000 0.395 33 K N 1.278 121.667 120.400 -0.017 0.000 2.397 33 K HA 0.370 4.689 4.320 -0.000 0.000 0.253 33 K C -1.217 175.237 176.600 -0.243 0.000 0.932 33 K CA -0.479 55.712 56.287 -0.159 0.000 0.795 33 K CB 2.164 34.575 32.500 -0.148 0.000 1.159 33 K HN 0.348 nan 8.250 nan 0.000 0.424 34 T N 2.763 117.087 114.554 -0.382 0.000 2.829 34 T HA 0.551 4.901 4.350 -0.000 0.000 0.280 34 T C -1.063 173.346 174.700 -0.485 0.000 0.999 34 T CA -0.514 61.419 62.100 -0.277 0.000 0.983 34 T CB 0.414 69.213 68.868 -0.114 0.000 0.968 34 T HN 0.228 nan 8.240 nan 0.000 0.446 35 F N 1.267 121.285 119.950 0.113 0.000 2.507 35 F HA 0.714 5.241 4.527 -0.000 0.000 0.325 35 F C 0.554 176.449 175.800 0.158 0.000 1.116 35 F CA -0.733 57.364 58.000 0.162 0.000 0.930 35 F CB 2.213 41.358 39.000 0.242 0.000 1.146 35 F HN 0.443 nan 8.300 nan 0.000 0.447 36 S N 1.704 117.506 115.700 0.170 0.000 2.533 36 S HA 0.922 5.391 4.470 -0.000 0.000 0.271 36 S C -1.517 172.876 174.600 -0.345 0.000 1.143 36 S CA -0.396 57.698 58.200 -0.178 0.000 0.891 36 S CB 1.551 64.692 63.200 -0.100 0.000 1.105 36 S HN 1.023 nan 8.310 nan 0.000 0.468 37 A N 1.867 124.266 122.820 -0.700 0.000 2.605 37 A HA 0.836 5.156 4.320 -0.000 0.000 0.294 37 A C -0.389 176.975 177.584 -0.366 0.000 1.062 37 A CA -0.263 51.500 52.037 -0.456 0.000 0.682 37 A CB 1.182 19.988 19.000 -0.325 0.000 1.278 37 A HN 1.183 nan 8.150 nan 0.000 0.410 38 G N -0.190 108.449 108.800 -0.269 0.000 2.452 38 G HA2 0.621 4.581 3.960 -0.000 0.000 0.324 38 G HA3 0.621 4.581 3.960 -0.000 0.000 0.324 38 G C -1.470 173.301 174.900 -0.216 0.000 1.214 38 G CA -0.370 44.656 45.100 -0.124 0.000 0.947 38 G HN 0.520 nan 8.290 nan 0.000 0.478 39 Y N 0.414 120.703 120.300 -0.019 0.000 2.429 39 Y HA 0.310 4.860 4.550 -0.000 0.000 0.342 39 Y C 1.917 177.812 175.900 -0.008 0.000 1.004 39 Y CA -0.299 57.802 58.100 0.002 0.000 1.075 39 Y CB 2.574 41.044 38.460 0.017 0.000 1.214 39 Y HN 0.703 nan 8.280 nan 0.000 0.455 40 T N -0.631 114.003 114.554 0.133 0.000 2.788 40 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 40 T C 0.646 175.388 174.700 0.071 0.000 1.044 40 T CA 1.060 63.206 62.100 0.077 0.000 1.139 40 T CB 0.041 68.942 68.868 0.055 0.000 0.867 40 T HN 0.579 nan 8.240 nan 0.000 0.454 41 R N -0.178 120.371 120.500 0.082 0.000 2.549 41 R HA 0.507 4.846 4.340 -0.000 0.000 0.291 41 R C -1.220 175.020 176.300 -0.099 0.000 1.164 41 R CA -0.163 55.949 56.100 0.020 0.000 0.973 41 R CB 1.802 32.157 30.300 0.090 0.000 1.210 41 R HN 0.230 nan 8.270 nan 0.000 0.422 42 T N 0.692 115.087 114.554 -0.265 0.000 2.612 42 T HA 0.550 4.900 4.350 -0.000 0.000 0.296 42 T C -1.193 173.180 174.700 -0.545 0.000 1.148 42 T CA 0.096 61.881 62.100 -0.524 0.000 1.077 42 T CB 1.345 70.042 68.868 -0.285 0.000 1.591 42 T HN 0.655 nan 8.240 nan 0.000 0.479 43 T N -0.826 113.457 114.554 -0.451 0.000 2.887 43 T HA 0.482 4.831 4.350 -0.000 0.000 0.292 43 T C 0.868 175.451 174.700 -0.196 0.000 1.087 43 T CA -0.739 61.177 62.100 -0.308 0.000 1.009 43 T CB 1.492 70.185 68.868 -0.291 0.000 1.203 43 T HN 0.500 nan 8.240 nan 0.000 0.518 44 N N 0.660 119.269 118.700 -0.151 0.000 2.058 44 N HA -0.133 4.607 4.740 -0.000 0.000 0.191 44 N C 1.622 177.052 175.510 -0.134 0.000 1.037 44 N CA 1.508 54.493 53.050 -0.108 0.000 0.848 44 N CB -0.310 38.129 38.487 -0.080 0.000 1.021 44 N HN 0.640 nan 8.380 nan 0.000 0.422 45 N N 0.343 118.896 118.700 -0.245 0.000 2.104 45 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 45 N C 0.588 175.972 175.510 -0.211 0.000 1.024 45 N CA 0.694 53.483 53.050 -0.436 0.000 0.853 45 N CB 0.130 38.054 38.487 -0.939 0.000 1.008 45 N HN 0.216 nan 8.380 nan 0.000 0.424 52 A N 0.403 123.180 122.820 -0.072 0.000 1.929 52 A HA 0.168 4.487 4.320 -0.000 0.000 0.216 52 A C 1.933 179.465 177.584 -0.087 0.000 1.176 52 A CA 1.596 53.621 52.037 -0.021 0.000 0.628 52 A CB -0.613 18.458 19.000 0.118 0.000 0.816 52 A HN 0.557 nan 8.150 nan 0.000 0.444 53 I N -0.723 119.768 120.570 -0.132 0.000 2.113 53 I HA -0.211 3.959 4.170 -0.000 0.000 0.238 53 I C 2.403 178.400 176.117 -0.199 0.000 1.070 53 I CA 1.142 62.361 61.300 -0.135 0.000 1.332 53 I CB -0.337 37.575 38.000 -0.147 0.000 1.044 53 I HN 0.146 nan 8.210 nan 0.000 0.402 54 V N 1.039 120.769 119.914 -0.306 0.000 2.282 54 V HA -0.383 3.737 4.120 -0.000 0.000 0.249 54 V C 2.648 178.466 176.094 -0.461 0.000 1.057 54 V CA 2.279 64.344 62.300 -0.391 0.000 1.032 54 V CB -1.044 30.454 31.823 -0.542 0.000 0.645 54 V HN 0.543 nan 8.190 nan 0.000 0.447 55 A N -0.633 121.963 122.820 -0.374 0.000 1.873 55 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 55 A C 2.197 179.613 177.584 -0.279 0.000 1.186 55 A CA 1.807 53.639 52.037 -0.341 0.000 0.616 55 A CB -0.543 18.373 19.000 -0.141 0.000 0.823 55 A HN 0.496 nan 8.150 nan 0.000 0.442 56 L N -0.589 120.505 121.223 -0.215 0.000 2.046 56 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 56 L C 2.513 179.311 176.870 -0.121 0.000 1.077 56 L CA 1.623 56.351 54.840 -0.186 0.000 0.747 56 L CB -0.644 41.358 42.059 -0.094 0.000 0.896 56 L HN 0.476 nan 8.230 nan 0.000 0.432 57 E N 0.045 120.167 120.200 -0.129 0.000 2.265 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.196 57 E C 2.066 178.598 176.600 -0.112 0.000 0.996 57 E CA 0.900 57.244 56.400 -0.094 0.000 0.832 57 E CB -0.076 29.564 29.700 -0.100 0.000 0.756 57 E HN 0.501 nan 8.360 nan 0.000 0.491 58 A N 0.767 123.466 122.820 -0.201 0.000 2.169 58 A HA 0.044 4.364 4.320 -0.000 0.000 0.212 58 A C 1.007 178.544 177.584 -0.077 0.000 1.153 58 A CA 0.078 52.014 52.037 -0.169 0.000 0.756 58 A CB -0.049 18.740 19.000 -0.352 0.000 0.813 58 A HN 0.069 nan 8.150 nan 0.000 0.471 59 L N 0.645 121.816 121.223 -0.086 0.000 2.325 59 L HA 0.176 4.516 4.340 -0.000 0.000 0.284 59 L C 0.442 177.330 176.870 0.028 0.000 1.089 59 L CA -0.137 54.662 54.840 -0.068 0.000 0.836 59 L CB 0.864 42.836 42.059 -0.145 0.000 1.184 59 L HN 0.164 nan 8.230 nan 0.000 0.444 60 K N 4.401 124.794 120.400 -0.011 0.000 2.827 60 K HA 0.141 4.460 4.320 -0.000 0.000 0.222 60 K C -0.550 176.074 176.600 0.039 0.000 1.114 60 K CA -0.023 56.272 56.287 0.014 0.000 1.206 60 K CB 0.146 32.637 32.500 -0.014 0.000 1.035 60 K HN 0.668 nan 8.250 nan 0.000 0.464 61 E N -1.513 118.754 120.200 0.111 0.000 2.419 61 E HA 0.100 4.450 4.350 -0.000 0.000 0.285 61 E C -1.350 175.442 176.600 0.319 0.000 1.079 61 E CA -0.991 55.506 56.400 0.162 0.000 0.864 61 E CB 0.155 29.907 29.700 0.085 0.000 1.216 61 E HN 0.009 nan 8.360 nan 0.000 0.428 62 H N 0.312 119.419 119.070 0.063 0.000 3.138 62 H HA 0.261 4.817 4.556 -0.000 0.000 0.275 62 H C -0.400 175.046 175.328 0.198 0.000 0.997 62 H CA -0.053 56.019 56.048 0.041 0.000 1.460 62 H CB 0.005 29.749 29.762 -0.029 0.000 1.524 62 H HN 0.477 nan 8.280 nan 0.000 0.532 63 C N 2.581 122.172 119.300 0.485 0.000 2.913 63 C HA 0.362 4.822 4.460 -0.000 0.000 0.322 63 C C 0.229 175.298 174.990 0.132 0.000 1.292 63 C CA -1.040 58.119 59.018 0.234 0.000 1.649 63 C CB 1.867 29.682 27.740 0.125 0.000 2.139 63 C HN 0.724 nan 8.230 nan 0.000 0.475 64 E N 0.946 121.178 120.200 0.054 0.000 2.081 64 E HA 0.498 4.847 4.350 -0.000 0.000 0.281 64 E C -1.079 175.480 176.600 -0.067 0.000 0.986 64 E CA -0.066 56.329 56.400 -0.008 0.000 0.796 64 E CB 1.114 30.808 29.700 -0.010 0.000 1.085 64 E HN 0.372 nan 8.360 nan 0.000 0.398 65 V N 4.609 124.441 119.914 -0.137 0.000 2.715 65 V HA 0.434 4.553 4.120 -0.000 0.000 0.310 65 V C -0.113 175.805 176.094 -0.292 0.000 1.054 65 V CA -0.813 61.350 62.300 -0.228 0.000 0.928 65 V CB 1.770 33.405 31.823 -0.313 0.000 1.007 65 V HN 0.555 nan 8.190 nan 0.000 0.437 66 I N 4.851 125.235 120.570 -0.310 0.000 2.382 66 I HA 0.472 4.642 4.170 -0.000 0.000 0.285 66 I C -0.634 175.201 176.117 -0.470 0.000 1.007 66 I CA -0.156 60.933 61.300 -0.352 0.000 1.142 66 I CB 1.418 39.259 38.000 -0.264 0.000 1.289 66 I HN 0.383 nan 8.210 nan 0.000 0.453 67 L N 5.503 126.382 121.223 -0.574 0.000 2.313 67 L HA 0.565 4.905 4.340 -0.000 0.000 0.283 67 L C -0.234 176.394 176.870 -0.404 0.000 1.013 67 L CA -0.117 54.389 54.840 -0.557 0.000 0.816 67 L CB 1.684 43.297 42.059 -0.743 0.000 1.236 67 L HN 0.577 nan 8.230 nan 0.000 0.419 68 S N 3.278 118.784 115.700 -0.324 0.000 2.498 68 S HA 0.698 5.168 4.470 -0.000 0.000 0.317 68 S C -0.647 173.997 174.600 0.074 0.000 1.090 68 S CA -0.261 57.865 58.200 -0.123 0.000 1.089 68 S CB 1.194 64.336 63.200 -0.096 0.000 0.997 68 S HN 0.762 nan 8.310 nan 0.000 0.470 69 T N 2.083 116.741 114.554 0.174 0.000 2.889 69 T HA 0.387 4.736 4.350 -0.000 0.000 0.315 69 T C -1.023 173.851 174.700 0.290 0.000 1.291 69 T CA -0.601 61.657 62.100 0.262 0.000 1.028 69 T CB 1.392 70.457 68.868 0.328 0.000 1.235 69 T HN 0.685 nan 8.240 nan 0.000 0.491 70 D N 1.220 121.756 120.400 0.228 0.000 2.402 70 D HA 0.180 4.820 4.640 -0.000 0.000 0.216 70 D C 0.543 176.941 176.300 0.162 0.000 1.128 70 D CA -0.211 53.893 54.000 0.175 0.000 0.833 70 D CB 0.155 41.015 40.800 0.100 0.000 0.971 70 D HN 0.283 nan 8.370 nan 0.000 0.503 71 S N 0.575 116.398 115.700 0.205 0.000 2.455 71 S HA 0.009 4.479 4.470 -0.000 0.000 0.278 71 S C 1.102 175.770 174.600 0.114 0.000 1.216 71 S CA -0.468 57.837 58.200 0.174 0.000 1.055 71 S CB 1.151 64.481 63.200 0.217 0.000 0.939 71 S HN 0.311 nan 8.310 nan 0.000 0.494 72 Q N 4.547 124.400 119.800 0.088 0.000 2.167 72 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 72 Q C 1.200 177.251 176.000 0.084 0.000 0.970 72 Q CA 1.410 57.225 55.803 0.021 0.000 0.855 72 Q CB -0.268 28.495 28.738 0.043 0.000 0.911 72 Q HN 0.977 nan 8.270 nan 0.000 0.438 73 Y N 0.556 120.900 120.300 0.072 0.000 2.163 73 Y HA -0.191 4.358 4.550 -0.001 0.000 0.288 73 Y C 2.029 178.098 175.900 0.282 0.000 1.136 73 Y CA 1.526 59.748 58.100 0.203 0.000 1.147 73 Y CB -0.341 38.241 38.460 0.203 0.000 0.987 73 Y HN -0.044 nan 8.280 nan 0.000 0.509 74 V N 0.798 120.838 119.914 0.210 0.000 2.307 74 V HA -0.279 3.841 4.120 -0.000 0.000 0.245 74 V C 2.525 178.549 176.094 -0.116 0.000 1.045 74 V CA 2.199 64.583 62.300 0.139 0.000 1.024 74 V CB -0.760 31.173 31.823 0.184 0.000 0.651 74 V HN 0.328 nan 8.190 nan 0.000 0.449 75 R N -0.265 119.969 120.500 -0.443 0.000 2.083 75 R HA -0.220 4.119 4.340 -0.000 0.000 0.237 75 R C 2.427 178.225 176.300 -0.837 0.000 1.137 75 R CA 1.819 57.197 56.100 -1.204 0.000 0.951 75 R CB -0.198 29.311 30.300 -1.318 0.000 0.851 75 R HN 0.443 nan 8.270 nan 0.000 0.434 76 Q N -0.570 118.909 119.800 -0.536 0.000 2.079 76 Q HA -0.043 4.296 4.340 -0.000 0.000 0.200 76 Q C 2.110 177.583 176.000 -0.878 0.000 0.974 76 Q CA 1.698 57.114 55.803 -0.644 0.000 0.840 76 Q CB -0.581 27.980 28.738 -0.294 0.000 0.898 76 Q HN 0.570 nan 8.270 nan 0.000 0.430 77 G N 1.429 109.942 108.800 -0.479 0.000 2.421 77 G HA2 -0.200 3.759 3.960 -0.000 0.000 0.216 77 G HA3 -0.200 3.759 3.960 -0.000 0.000 0.216 77 G C 1.514 176.059 174.900 -0.592 0.000 1.171 77 G CA 0.588 45.300 45.100 -0.647 0.000 0.775 77 G HN 0.214 nan 8.290 nan 0.000 0.543 78 I N 1.932 122.290 120.570 -0.354 0.000 2.099 78 I HA -0.170 4.000 4.170 -0.000 0.000 0.239 78 I C 3.154 179.057 176.117 -0.357 0.000 1.066 78 I CA 2.213 63.331 61.300 -0.303 0.000 1.324 78 I CB -1.543 36.197 38.000 -0.434 0.000 1.037 78 I HN 0.401 nan 8.210 nan 0.000 0.401 79 T N -1.858 112.411 114.554 -0.475 0.000 3.014 79 T HA -0.029 4.321 4.350 -0.000 0.000 0.263 79 T C 1.557 175.967 174.700 -0.482 0.000 1.078 79 T CA 0.649 62.498 62.100 -0.419 0.000 1.135 79 T CB 0.237 68.855 68.868 -0.416 0.000 0.895 79 T HN 0.305 nan 8.240 nan 0.000 0.480 80 Q N -0.869 118.487 119.800 -0.740 0.000 2.534 80 Q HA 0.217 4.557 4.340 -0.000 0.000 0.252 80 Q C 1.855 177.417 176.000 -0.730 0.000 0.850 80 Q CA 0.344 55.635 55.803 -0.853 0.000 0.974 80 Q CB -0.135 27.711 28.738 -1.486 0.000 1.205 80 Q HN 0.719 nan 8.270 nan 0.000 0.593 81 W N 0.820 121.685 121.300 -0.725 0.000 2.588 81 W HA 0.208 4.868 4.660 -0.000 0.000 0.277 81 W C 2.008 177.596 176.519 -1.552 0.000 1.221 81 W CA -0.567 55.997 57.345 -1.300 0.000 1.355 81 W CB -0.040 28.271 29.460 -1.916 0.000 1.083 81 W HN 0.019 nan 8.180 nan 0.000 0.581 82 I N 1.849 121.832 120.570 -0.978 0.000 2.113 82 I HA -0.424 3.745 4.170 -0.000 0.000 0.242 82 I C 2.775 178.647 176.117 -0.408 0.000 1.064 82 I CA 2.722 63.669 61.300 -0.590 0.000 1.320 82 I CB -0.555 37.309 38.000 -0.228 0.000 1.028 82 I HN 0.193 nan 8.210 nan 0.000 0.406 83 H N -0.608 118.244 119.070 -0.362 0.000 2.353 83 H HA -0.185 4.371 4.556 -0.000 0.000 0.298 83 H C 1.918 177.089 175.328 -0.263 0.000 1.103 83 H CA 2.235 58.131 56.048 -0.252 0.000 1.293 83 H CB -1.016 28.633 29.762 -0.188 0.000 1.372 83 H HN 0.477 nan 8.280 nan 0.000 0.501 84 N N -0.534 117.718 118.700 -0.746 0.000 2.250 84 N HA -0.107 4.633 4.740 -0.000 0.000 0.181 84 N C 1.179 176.488 175.510 -0.336 0.000 1.017 84 N CA 0.694 53.414 53.050 -0.551 0.000 0.866 84 N CB -0.067 38.069 38.487 -0.584 0.000 0.985 84 N HN 0.312 nan 8.380 nan 0.000 0.429 85 W N 2.177 123.186 121.300 -0.486 0.000 2.338 85 W HA -0.061 4.599 4.660 -0.000 0.000 0.304 85 W C 1.917 177.962 176.519 -0.790 0.000 1.212 85 W CA 0.804 57.794 57.345 -0.592 0.000 1.264 85 W CB -0.653 28.361 29.460 -0.743 0.000 1.142 85 W HN 0.106 nan 8.180 nan 0.000 0.512 86 K N 0.333 120.336 120.400 -0.661 0.000 2.057 86 K HA -0.162 4.158 4.320 -0.000 0.000 0.207 86 K C 1.929 178.366 176.600 -0.272 0.000 1.049 86 K CA 1.377 57.290 56.287 -0.623 0.000 0.931 86 K CB -0.324 31.951 32.500 -0.375 0.000 0.714 86 K HN 0.112 nan 8.250 nan 0.000 0.440 87 K N 0.520 120.801 120.400 -0.198 0.000 2.147 87 K HA -0.120 4.200 4.320 -0.000 0.000 0.205 87 K C 1.721 178.270 176.600 -0.085 0.000 1.049 87 K CA 1.144 57.364 56.287 -0.111 0.000 0.936 87 K CB -0.018 32.417 32.500 -0.108 0.000 0.722 87 K HN 0.048 nan 8.250 nan 0.000 0.446 88 R N -0.227 120.211 120.500 -0.103 0.000 2.356 88 R HA 0.071 4.411 4.340 -0.000 0.000 0.234 88 R C 0.592 176.879 176.300 -0.022 0.000 0.929 88 R CA 0.387 56.455 56.100 -0.053 0.000 1.084 88 R CB 0.487 30.765 30.300 -0.038 0.000 1.105 88 R HN 0.313 nan 8.270 nan 0.000 0.515 89 G N 0.459 109.246 108.800 -0.021 0.000 2.198 89 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.260 89 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.260 89 G C -0.312 174.714 174.900 0.211 0.000 1.025 89 G CA 0.116 45.267 45.100 0.087 0.000 0.769 89 G HN 0.562 nan 8.290 nan 0.000 0.507 90 W N -1.829 119.481 121.300 0.017 0.000 4.706 90 W HA -0.174 4.486 4.660 -0.001 0.000 0.366 90 W C 0.774 177.217 176.519 -0.126 0.000 1.382 90 W CA 1.158 58.471 57.345 -0.053 0.000 0.832 90 W CB -1.620 27.811 29.460 -0.048 0.000 2.504 90 W HN 0.557 nan 8.180 nan 0.000 1.403 91 K N -0.755 119.674 120.400 0.050 0.000 2.443 91 K HA 0.644 4.964 4.320 -0.000 0.000 0.251 91 K C 0.729 177.312 176.600 -0.028 0.000 0.972 91 K CA -0.437 55.847 56.287 -0.005 0.000 0.833 91 K CB 1.927 34.435 32.500 0.013 0.000 1.317 91 K HN -0.107 nan 8.250 nan 0.000 0.441 92 T N -1.883 112.644 114.554 -0.045 0.000 2.867 92 T HA 0.305 4.655 4.350 -0.000 0.000 0.286 92 T C 1.333 176.019 174.700 -0.023 0.000 1.022 92 T CA -0.309 61.771 62.100 -0.032 0.000 0.933 92 T CB 0.846 69.683 68.868 -0.050 0.000 1.280 92 T HN 0.552 nan 8.240 nan 0.000 0.566 93 A N 0.763 123.567 122.820 -0.027 0.000 2.070 93 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 93 A C 1.727 179.298 177.584 -0.022 0.000 1.159 93 A CA 1.581 53.603 52.037 -0.025 0.000 0.656 93 A CB -1.042 17.940 19.000 -0.030 0.000 0.800 93 A HN 0.917 nan 8.150 nan 0.000 0.453 94 D N -2.033 118.353 120.400 -0.024 0.000 2.328 94 D HA 0.031 4.670 4.640 -0.000 0.000 0.221 94 D C 0.321 176.610 176.300 -0.019 0.000 1.072 94 D CA 0.170 54.157 54.000 -0.021 0.000 0.850 94 D CB -0.040 40.747 40.800 -0.023 0.000 0.922 94 D HN 0.152 nan 8.370 nan 0.000 0.516 95 K N -0.157 120.233 120.400 -0.018 0.000 3.341 95 K HA -0.153 4.167 4.320 -0.000 0.000 0.305 95 K C -0.466 176.125 176.600 -0.014 0.000 1.270 95 K CA 0.600 56.880 56.287 -0.012 0.000 0.897 95 K CB -1.811 30.684 32.500 -0.008 0.000 1.264 95 K HN 0.505 nan 8.250 nan 0.000 0.468 96 K N 0.884 121.271 120.400 -0.023 0.000 2.098 96 K HA 0.390 4.710 4.320 -0.000 0.000 0.261 96 K C -2.528 174.052 176.600 -0.034 0.000 0.987 96 K CA -2.046 54.224 56.287 -0.027 0.000 0.916 96 K CB 0.748 33.227 32.500 -0.034 0.000 1.039 96 K HN -0.238 nan 8.250 nan 0.000 0.455 97 P HA -0.042 nan 4.420 nan 0.000 0.265 97 P C -0.134 177.116 177.300 -0.084 0.000 1.193 97 P CA -0.197 62.882 63.100 -0.037 0.000 0.765 97 P CB 0.356 32.033 31.700 -0.037 0.000 0.823 98 V N 3.504 123.333 119.914 -0.141 0.000 2.901 98 V HA -0.072 4.048 4.120 -0.000 0.000 0.307 98 V C 1.087 177.081 176.094 -0.166 0.000 1.084 98 V CA 0.297 62.407 62.300 -0.316 0.000 1.184 98 V CB -0.063 31.303 31.823 -0.761 0.000 0.941 98 V HN 0.477 nan 8.190 nan 0.000 0.493 99 K N 4.218 124.551 120.400 -0.112 0.000 2.447 99 K HA 0.016 4.335 4.320 -0.000 0.000 0.281 99 K C 0.538 177.233 176.600 0.159 0.000 1.031 99 K CA 0.910 57.217 56.287 0.034 0.000 1.019 99 K CB -0.872 31.686 32.500 0.096 0.000 0.918 99 K HN 0.748 nan 8.250 nan 0.000 0.476 100 N N 1.450 120.233 118.700 0.138 0.000 2.754 100 N HA -0.238 4.501 4.740 -0.000 0.000 0.248 100 N C 0.544 176.141 175.510 0.145 0.000 1.093 100 N CA 0.450 53.583 53.050 0.139 0.000 0.699 100 N CB -1.359 37.230 38.487 0.170 0.000 1.016 100 N HN 0.336 nan 8.380 nan 0.000 0.552 101 V N 1.097 121.040 119.914 0.049 0.000 2.392 101 V HA -0.323 3.797 4.120 -0.000 0.000 0.249 101 V C 2.319 178.313 176.094 -0.168 0.000 1.059 101 V CA 2.633 64.891 62.300 -0.071 0.000 1.051 101 V CB -0.232 31.511 31.823 -0.134 0.000 0.658 101 V HN 0.591 nan 8.190 nan 0.000 0.455 102 D N -0.138 120.194 120.400 -0.114 0.000 2.116 102 D HA -0.269 4.371 4.640 -0.000 0.000 0.193 102 D C 2.032 178.261 176.300 -0.120 0.000 0.998 102 D CA 2.300 56.228 54.000 -0.120 0.000 0.836 102 D CB -0.695 40.059 40.800 -0.077 0.000 0.951 102 D HN 0.515 nan 8.370 nan 0.000 0.449 103 L N -1.479 119.678 121.223 -0.109 0.000 2.068 103 L HA 0.005 4.344 4.340 -0.000 0.000 0.204 103 L C 2.857 179.649 176.870 -0.130 0.000 1.076 103 L CA 0.839 55.584 54.840 -0.159 0.000 0.753 103 L CB -0.665 41.258 42.059 -0.227 0.000 0.910 103 L HN 0.064 nan 8.230 nan 0.000 0.439 104 W N 0.828 122.100 121.300 -0.046 0.000 2.338 104 W HA -0.212 4.448 4.660 -0.001 0.000 0.304 104 W C 2.809 179.256 176.519 -0.120 0.000 1.212 104 W CA 0.776 58.140 57.345 0.031 0.000 1.264 104 W CB -0.179 29.391 29.460 0.183 0.000 1.142 104 W HN 0.193 nan 8.180 nan 0.000 0.512 105 Q N -0.098 119.568 119.800 -0.223 0.000 2.119 105 Q HA -0.163 4.177 4.340 -0.000 0.000 0.201 105 Q C 2.182 178.155 176.000 -0.045 0.000 0.972 105 Q CA 1.195 56.808 55.803 -0.316 0.000 0.847 105 Q CB -0.414 28.001 28.738 -0.538 0.000 0.903 105 Q HN 0.366 nan 8.270 nan 0.000 0.433 106 R N 0.235 120.710 120.500 -0.043 0.000 2.081 106 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 106 R C 2.284 178.611 176.300 0.044 0.000 1.131 106 R CA 1.071 57.162 56.100 -0.014 0.000 0.960 106 R CB -0.305 29.965 30.300 -0.050 0.000 0.856 106 R HN 0.167 nan 8.270 nan 0.000 0.436 107 L N 1.104 122.381 121.223 0.091 0.000 2.027 107 L HA -0.156 4.184 4.340 -0.000 0.000 0.206 107 L C 1.730 178.747 176.870 0.245 0.000 1.074 107 L CA 2.022 56.961 54.840 0.165 0.000 0.745 107 L CB -0.581 41.591 42.059 0.189 0.000 0.898 107 L HN 0.075 nan 8.230 nan 0.000 0.433 108 D N -0.671 119.915 120.400 0.311 0.000 2.104 108 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 108 D C 2.148 178.576 176.300 0.214 0.000 0.994 108 D CA 1.571 55.771 54.000 0.333 0.000 0.830 108 D CB -0.067 41.020 40.800 0.479 0.000 0.959 108 D HN 0.431 nan 8.370 nan 0.000 0.452 109 A N 0.495 123.407 122.820 0.154 0.000 1.892 109 A HA -0.081 4.239 4.320 -0.000 0.000 0.218 109 A C 2.397 180.021 177.584 0.066 0.000 1.188 109 A CA 2.618 54.710 52.037 0.093 0.000 0.631 109 A CB -1.266 17.767 19.000 0.055 0.000 0.822 109 A HN 0.371 nan 8.150 nan 0.000 0.447 110 A N -1.584 121.282 122.820 0.077 0.000 2.014 110 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 110 A C 1.936 179.588 177.584 0.113 0.000 1.163 110 A CA 1.401 53.484 52.037 0.077 0.000 0.652 110 A CB -0.362 18.682 19.000 0.073 0.000 0.808 110 A HN 0.431 nan 8.150 nan 0.000 0.449 111 L N -0.486 120.820 121.223 0.139 0.000 2.395 111 L HA 0.112 4.452 4.340 -0.000 0.000 0.218 111 L C 2.312 179.233 176.870 0.086 0.000 1.130 111 L CA 1.363 56.300 54.840 0.161 0.000 0.826 111 L CB -0.498 41.721 42.059 0.267 0.000 0.941 111 L HN 0.345 nan 8.230 nan 0.000 0.451 112 G N -1.871 106.955 108.800 0.043 0.000 2.511 112 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.217 112 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.217 112 G C 1.245 176.057 174.900 -0.146 0.000 1.133 112 G CA 0.023 45.118 45.100 -0.009 0.000 0.792 112 G HN 0.330 nan 8.290 nan 0.000 0.539 113 Q N 0.346 119.977 119.800 -0.281 0.000 2.360 113 Q HA 0.174 4.514 4.340 -0.000 0.000 0.202 113 Q C -0.098 175.240 176.000 -1.105 0.000 0.915 113 Q CA 0.364 55.736 55.803 -0.719 0.000 0.943 113 Q CB 0.387 28.708 28.738 -0.695 0.000 1.064 113 Q HN 0.540 nan 8.270 nan 0.000 0.511 114 H N -0.490 118.428 119.070 -0.254 0.000 2.990 114 H HA 0.352 4.908 4.556 -0.000 0.000 0.343 114 H C -0.654 174.604 175.328 -0.117 0.000 1.270 114 H CA -0.625 55.313 56.048 -0.183 0.000 1.118 114 H CB 0.991 30.660 29.762 -0.154 0.000 1.861 114 H HN -0.057 nan 8.280 nan 0.000 0.544 115 Q N 1.590 121.415 119.800 0.041 0.000 2.368 115 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 115 Q C -0.209 175.753 176.000 -0.063 0.000 0.980 115 Q CA -0.220 55.580 55.803 -0.005 0.000 0.887 115 Q CB 1.491 30.229 28.738 0.001 0.000 1.221 115 Q HN 0.298 nan 8.270 nan 0.000 0.458 116 I N 2.183 122.690 120.570 -0.105 0.000 2.412 116 I HA 0.380 4.550 4.170 -0.000 0.000 0.296 116 I C -0.191 175.756 176.117 -0.283 0.000 0.987 116 I CA -0.834 60.291 61.300 -0.292 0.000 1.180 116 I CB 1.550 39.264 38.000 -0.476 0.000 1.340 116 I HN 0.429 nan 8.210 nan 0.000 0.455 117 K N 6.227 126.392 120.400 -0.391 0.000 2.394 117 K HA 0.364 4.684 4.320 -0.000 0.000 0.260 117 K C -1.825 174.486 176.600 -0.482 0.000 0.967 117 K CA -0.480 55.636 56.287 -0.285 0.000 0.855 117 K CB 1.053 33.437 32.500 -0.193 0.000 1.101 117 K HN 0.417 nan 8.250 nan 0.000 0.433 118 W N 2.931 123.994 121.300 -0.394 0.000 2.390 118 W HA 0.260 4.920 4.660 -0.000 0.000 0.312 118 W C -0.074 175.948 176.519 -0.829 0.000 1.123 118 W CA -0.459 56.419 57.345 -0.778 0.000 1.202 118 W CB 1.235 29.926 29.460 -1.283 0.000 1.251 118 W HN 0.515 nan 8.180 nan 0.000 0.511 119 E N 3.402 123.301 120.200 -0.501 0.000 2.141 119 E HA 0.242 4.591 4.350 -0.000 0.000 0.259 119 E C -1.466 174.998 176.600 -0.227 0.000 0.883 119 E CA -0.738 55.474 56.400 -0.312 0.000 0.744 119 E CB 0.564 30.184 29.700 -0.134 0.000 1.150 119 E HN 0.490 nan 8.360 nan 0.000 0.420 120 W N 4.521 125.883 121.300 0.103 0.000 2.342 120 W HA 0.350 5.010 4.660 -0.000 0.000 0.310 120 W C -0.369 176.160 176.519 0.016 0.000 1.128 120 W CA -0.970 56.413 57.345 0.063 0.000 1.322 120 W CB 0.929 30.410 29.460 0.035 0.000 1.251 120 W HN 0.169 nan 8.180 nan 0.000 0.439 121 V N 5.752 125.765 119.914 0.165 0.000 2.509 121 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 121 V C 0.236 176.339 176.094 0.015 0.000 1.047 121 V CA -1.052 61.219 62.300 -0.049 0.000 0.952 121 V CB 1.158 32.849 31.823 -0.221 0.000 0.988 121 V HN 0.369 nan 8.190 nan 0.000 0.469 122 K N 3.451 123.858 120.400 0.013 0.000 2.559 122 K HA 0.710 5.030 4.320 -0.000 0.000 0.249 122 K C -0.102 176.551 176.600 0.087 0.000 0.958 122 K CA -0.168 56.152 56.287 0.056 0.000 0.901 122 K CB 1.433 33.975 32.500 0.070 0.000 1.124 122 K HN 1.172 nan 8.250 nan 0.000 0.437 123 G N 2.177 111.005 108.800 0.046 0.000 2.692 123 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.686 123 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.686 123 G C -0.096 174.930 174.900 0.210 0.000 1.243 123 G CA -0.528 44.611 45.100 0.066 0.000 0.782 123 G HN 0.830 nan 8.290 nan 0.000 0.625 124 H N 0.551 119.712 119.070 0.152 0.000 2.482 124 H HA 0.335 4.891 4.556 -0.000 0.000 0.286 124 H C 2.227 177.658 175.328 0.171 0.000 1.017 124 H CA 0.536 56.681 56.048 0.162 0.000 1.322 124 H CB 0.299 30.119 29.762 0.096 0.000 1.426 124 H HN 0.873 nan 8.280 nan 0.000 0.546 125 A N 0.693 123.665 122.820 0.253 0.000 2.491 125 A HA 0.361 4.681 4.320 -0.000 0.000 0.261 125 A C 1.404 178.989 177.584 0.002 0.000 1.101 125 A CA 0.678 52.783 52.037 0.113 0.000 0.772 125 A CB -0.575 18.474 19.000 0.082 0.000 1.043 125 A HN 0.607 nan 8.150 nan 0.000 0.501 126 G N 2.053 110.790 108.800 -0.105 0.000 2.176 126 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.253 126 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.253 126 G C -0.003 174.606 174.900 -0.485 0.000 0.979 126 G CA 0.739 45.668 45.100 -0.285 0.000 0.641 126 G HN 1.194 nan 8.290 nan 0.000 0.530 127 H N 0.211 119.307 119.070 0.044 0.000 2.348 127 H HA 0.347 4.903 4.556 -0.000 0.000 0.232 127 H C -1.285 174.016 175.328 -0.045 0.000 1.419 127 H CA -1.210 54.857 56.048 0.032 0.000 1.416 127 H CB 1.494 31.327 29.762 0.118 0.000 1.510 127 H HN 0.181 nan 8.280 nan 0.000 0.507 128 P HA -0.183 nan 4.420 nan 0.000 0.216 128 P C 0.839 178.038 177.300 -0.168 0.000 1.150 128 P CA 1.185 64.225 63.100 -0.099 0.000 0.837 128 P CB 0.703 32.340 31.700 -0.105 0.000 0.786 129 E N 0.121 120.143 120.200 -0.296 0.000 2.106 129 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 129 E C 1.931 178.415 176.600 -0.195 0.000 0.984 129 E CA 1.219 57.350 56.400 -0.448 0.000 0.806 129 E CB -0.885 28.059 29.700 -1.260 0.000 0.750 129 E HN 0.379 nan 8.360 nan 0.000 0.458 130 N N 0.414 119.078 118.700 -0.060 0.000 2.120 130 N HA -0.162 4.577 4.740 -0.000 0.000 0.188 130 N C 1.665 177.098 175.510 -0.128 0.000 1.024 130 N CA 1.183 54.278 53.050 0.075 0.000 0.852 130 N CB -0.025 38.592 38.487 0.217 0.000 1.003 130 N HN 0.154 nan 8.380 nan 0.000 0.424 131 E N 0.812 120.829 120.200 -0.306 0.000 2.077 131 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 131 E C 2.062 178.493 176.600 -0.282 0.000 0.989 131 E CA 0.841 56.885 56.400 -0.594 0.000 0.800 131 E CB 0.094 29.576 29.700 -0.363 0.000 0.746 131 E HN 0.204 nan 8.360 nan 0.000 0.452 132 R N -0.309 120.095 120.500 -0.161 0.000 2.091 132 R HA -0.154 4.185 4.340 -0.000 0.000 0.238 132 R C 2.325 178.604 176.300 -0.036 0.000 1.136 132 R CA 1.716 57.763 56.100 -0.088 0.000 0.959 132 R CB -0.399 29.847 30.300 -0.089 0.000 0.856 132 R HN 0.304 nan 8.270 nan 0.000 0.437 133 C N 0.236 119.533 119.300 -0.005 0.000 2.425 133 C HA -0.091 4.369 4.460 -0.000 0.000 0.277 133 C C 2.229 177.260 174.990 0.068 0.000 1.280 133 C CA 0.994 60.056 59.018 0.074 0.000 1.744 133 C CB -0.841 26.985 27.740 0.143 0.000 1.989 133 C HN 0.620 nan 8.230 nan 0.000 0.491 134 D N 0.583 121.004 120.400 0.036 0.000 2.117 134 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 134 D C 2.141 178.465 176.300 0.040 0.000 0.987 134 D CA 1.365 55.408 54.000 0.071 0.000 0.829 134 D CB -0.171 40.696 40.800 0.112 0.000 0.961 134 D HN 0.562 nan 8.370 nan 0.000 0.460 135 E N -0.169 120.030 120.200 -0.002 0.000 2.051 135 E HA -0.156 4.194 4.350 -0.000 0.000 0.192 135 E C 2.463 179.064 176.600 0.002 0.000 0.991 135 E CA 0.621 57.020 56.400 -0.003 0.000 0.799 135 E CB -0.175 29.512 29.700 -0.022 0.000 0.748 135 E HN 0.374 nan 8.360 nan 0.000 0.449 136 L N 0.935 122.160 121.223 0.005 0.000 2.046 136 L HA -0.213 4.126 4.340 -0.000 0.000 0.208 136 L C 2.666 179.533 176.870 -0.005 0.000 1.077 136 L CA 1.129 55.968 54.840 -0.001 0.000 0.747 136 L CB -0.569 41.500 42.059 0.016 0.000 0.896 136 L HN 0.130 nan 8.230 nan 0.000 0.432 137 A N 0.371 123.207 122.820 0.027 0.000 1.859 137 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 137 A C 2.377 179.971 177.584 0.016 0.000 1.198 137 A CA 2.017 54.075 52.037 0.035 0.000 0.629 137 A CB -0.619 18.435 19.000 0.090 0.000 0.830 137 A HN 0.349 nan 8.150 nan 0.000 0.446 138 R N -0.641 119.874 120.500 0.024 0.000 2.096 138 R HA -0.068 4.271 4.340 -0.000 0.000 0.235 138 R C 2.430 178.731 176.300 0.001 0.000 1.127 138 R CA 1.182 57.292 56.100 0.017 0.000 0.968 138 R CB -0.481 29.835 30.300 0.027 0.000 0.861 138 R HN 0.535 nan 8.270 nan 0.000 0.440 139 A N 1.254 124.069 122.820 -0.009 0.000 1.930 139 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 139 A C 2.362 179.926 177.584 -0.033 0.000 1.175 139 A CA 1.511 53.536 52.037 -0.019 0.000 0.627 139 A CB -0.509 18.478 19.000 -0.022 0.000 0.815 139 A HN 0.381 nan 8.150 nan 0.000 0.443 140 A N 0.075 122.866 122.820 -0.049 0.000 1.898 140 A HA 0.393 4.713 4.320 -0.000 0.000 0.216 140 A C 1.776 179.328 177.584 -0.053 0.000 1.181 140 A CA 1.241 53.232 52.037 -0.076 0.000 0.620 140 A CB -1.110 17.811 19.000 -0.132 0.000 0.819 140 A HN 1.055 nan 8.150 nan 0.000 0.442 144 P HA 0.106 nan 4.420 nan 0.000 0.264 144 P C -0.127 177.130 177.300 -0.072 0.000 1.193 144 P CA 0.425 63.493 63.100 -0.053 0.000 0.763 144 P CB 1.715 33.409 31.700 -0.010 0.000 0.810 145 T N 1.441 115.920 114.554 -0.126 0.000 2.993 145 T HA 0.181 4.531 4.350 -0.000 0.000 0.260 145 T C 0.496 175.112 174.700 -0.140 0.000 0.939 145 T CA 0.168 62.199 62.100 -0.115 0.000 0.886 145 T CB 0.140 68.940 68.868 -0.114 0.000 1.209 145 T HN 0.143 nan 8.240 nan 0.000 0.518 146 L N 1.405 122.474 121.223 -0.257 0.000 2.332 146 L HA 0.675 5.015 4.340 -0.000 0.000 0.269 146 L C -0.197 176.637 176.870 -0.059 0.000 1.016 146 L CA -0.798 53.882 54.840 -0.268 0.000 0.809 146 L CB 0.986 42.617 42.059 -0.714 0.000 1.280 146 L HN -0.138 nan 8.230 nan 0.000 0.447 147 E N 0.097 120.350 120.200 0.088 0.000 2.191 147 E HA 0.272 4.622 4.350 -0.000 0.000 0.278 147 E C -1.077 175.744 176.600 0.369 0.000 0.972 147 E CA -0.336 56.182 56.400 0.196 0.000 0.804 147 E CB 1.067 30.840 29.700 0.122 0.000 1.110 147 E HN 0.319 nan 8.360 nan 0.000 0.394 148 D N 1.992 122.588 120.400 0.326 0.000 2.518 148 D HA 0.054 4.694 4.640 -0.000 0.000 0.230 148 D C 0.242 176.633 176.300 0.151 0.000 1.138 148 D CA -0.165 53.940 54.000 0.175 0.000 0.964 148 D CB 0.112 40.896 40.800 -0.026 0.000 1.011 148 D HN 0.424 nan 8.370 nan 0.000 0.517 149 T N -0.911 113.719 114.554 0.128 0.000 3.098 149 T HA 0.025 4.375 4.350 -0.000 0.000 0.266 149 T C 1.703 176.435 174.700 0.053 0.000 1.145 149 T CA 0.424 62.575 62.100 0.084 0.000 1.092 149 T CB 0.180 69.088 68.868 0.066 0.000 0.908 149 T HN 0.282 nan 8.240 nan 0.000 0.526 150 G N -0.262 108.568 108.800 0.051 0.000 3.042 150 G HA2 0.144 4.103 3.960 -0.000 0.000 0.212 150 G HA3 0.144 4.103 3.960 -0.000 0.000 0.212 150 G C 0.002 174.931 174.900 0.048 0.000 1.166 150 G CA -0.551 44.562 45.100 0.021 0.000 0.767 150 G HN 0.573 nan 8.290 nan 0.000 0.546 151 Y N 3.270 123.548 120.300 -0.037 0.000 2.377 151 Y HA 0.314 4.863 4.550 -0.000 0.000 0.330 151 Y C 0.802 176.689 175.900 -0.021 0.000 1.108 151 Y CA -1.646 56.432 58.100 -0.036 0.000 1.308 151 Y CB 0.653 39.089 38.460 -0.040 0.000 1.216 151 Y HN 0.187 nan 8.280 nan 0.000 0.518 152 Q N 0.000 119.342 119.800 -0.763 0.000 2.315 152 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 152 Q CA 0.000 55.411 55.803 -0.653 0.000 1.022 152 Q CB 0.000 28.512 28.738 -0.376 0.000 1.108 152 Q HN 0.000 nan 8.270 nan 0.000 0.481