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 1oo0_1_A DATA FIRST_RESID 4 DATA SEQUENCE EDFYLRYYVG HKGKFGHEFL EFEFRPDGKL RYANNSNYKN DTMIRKEAFV DATA SEQUENCE HQSVMEELKR IIIDSEIMQE DDLPWPPPDR VGRQELEIVI GDEHISFTTS DATA SEQUENCE KTGSLVDVNR SKDPEGLRCF YYLVQDLKCL VFSLIGLHFK IKPI 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.675 176.600 0.125 0.000 1.382 4 E CA 0.000 56.447 56.400 0.079 0.000 0.976 4 E CB 0.000 29.745 29.700 0.074 0.000 0.812 5 D N 2.911 123.387 120.400 0.127 0.000 2.488 5 D HA 0.215 4.855 4.640 -0.001 0.000 0.238 5 D C -0.680 175.774 176.300 0.256 0.000 1.138 5 D CA 0.995 55.091 54.000 0.159 0.000 0.873 5 D CB 0.316 41.180 40.800 0.108 0.000 1.183 5 D HN 0.270 nan 8.370 nan 0.000 0.458 6 F N 2.393 122.413 119.950 0.117 0.000 2.628 6 F HA 0.447 4.973 4.527 -0.001 0.000 0.309 6 F C -1.942 174.007 175.800 0.248 0.000 1.108 6 F CA -0.852 57.232 58.000 0.140 0.000 0.971 6 F CB 1.469 40.525 39.000 0.094 0.000 1.279 6 F HN 0.240 nan 8.300 nan 0.000 0.441 7 Y N 5.945 125.681 120.300 -0.940 0.000 2.521 7 Y HA 0.666 5.215 4.550 -0.000 0.000 0.328 7 Y C -2.462 173.042 175.900 -0.661 0.000 1.151 7 Y CA -1.253 56.549 58.100 -0.497 0.000 1.054 7 Y CB 1.660 40.020 38.460 -0.168 0.000 1.338 7 Y HN 0.794 nan 8.280 nan 0.000 0.453 8 L N 6.083 126.746 121.223 -0.933 0.000 2.543 8 L HA 0.737 5.077 4.340 -0.001 0.000 0.265 8 L C -1.914 174.663 176.870 -0.489 0.000 0.945 8 L CA -0.398 54.138 54.840 -0.506 0.000 0.869 8 L CB 2.001 44.008 42.059 -0.086 0.000 1.294 8 L HN 0.771 nan 8.230 nan 0.000 0.405 9 R N 3.679 123.979 120.500 -0.333 0.000 2.604 9 R HA 0.544 4.884 4.340 -0.001 0.000 0.281 9 R C -2.345 173.877 176.300 -0.129 0.000 1.020 9 R CA -0.634 55.337 56.100 -0.214 0.000 0.899 9 R CB 1.761 31.986 30.300 -0.124 0.000 1.205 9 R HN 0.727 nan 8.270 nan 0.000 0.450 10 Y N 3.964 123.974 120.300 -0.484 0.000 2.457 10 Y HA 0.473 5.023 4.550 -0.000 0.000 0.343 10 Y C -2.117 173.574 175.900 -0.348 0.000 0.994 10 Y CA -0.856 56.958 58.100 -0.476 0.000 1.031 10 Y CB 1.676 39.616 38.460 -0.866 0.000 1.246 10 Y HN 0.649 nan 8.280 nan 0.000 0.449 11 Y N 5.976 125.673 120.300 -1.005 0.000 2.442 11 Y HA 0.725 5.275 4.550 -0.000 0.000 0.344 11 Y C -2.176 173.258 175.900 -0.776 0.000 0.976 11 Y CA -1.022 56.687 58.100 -0.652 0.000 1.040 11 Y CB 1.816 40.093 38.460 -0.305 0.000 1.228 11 Y HN 0.649 nan 8.280 nan 0.000 0.451 12 V N 5.449 124.677 119.914 -1.144 0.000 2.733 12 V HA 0.957 5.077 4.120 -0.001 0.000 0.306 12 V C -1.000 174.645 176.094 -0.749 0.000 1.084 12 V CA 0.213 62.114 62.300 -0.665 0.000 0.905 12 V CB 1.571 33.283 31.823 -0.186 0.000 1.010 12 V HN 1.138 nan 8.190 nan 0.000 0.424 13 G N 4.898 113.477 108.800 -0.368 0.000 2.659 13 G HA2 0.794 4.754 3.960 -0.001 0.000 0.296 13 G HA3 0.794 4.754 3.960 -0.001 0.000 0.296 13 G C -1.492 173.498 174.900 0.150 0.000 1.369 13 G CA -0.306 44.748 45.100 -0.075 0.000 0.937 13 G HN 1.502 nan 8.290 nan 0.000 0.485 14 H N -0.413 118.646 119.070 -0.019 0.000 3.037 14 H HA 0.495 5.051 4.556 -0.001 0.000 0.336 14 H C -1.950 173.301 175.328 -0.128 0.000 1.323 14 H CA -0.846 55.173 56.048 -0.048 0.000 1.159 14 H CB 1.929 31.693 29.762 0.004 0.000 1.882 14 H HN 0.556 nan 8.280 nan 0.000 0.535 15 K N 2.116 122.268 120.400 -0.413 0.000 2.404 15 K HA 0.492 4.811 4.320 -0.001 0.000 0.257 15 K C -0.357 175.978 176.600 -0.442 0.000 1.026 15 K CA -0.392 55.634 56.287 -0.434 0.000 0.951 15 K CB 0.655 33.003 32.500 -0.253 0.000 1.203 15 K HN 0.734 nan 8.250 nan 0.000 0.446 16 G N 1.868 110.295 108.800 -0.622 0.000 2.521 16 G HA2 0.098 4.057 3.960 -0.001 0.000 0.323 16 G HA3 0.098 4.057 3.960 -0.001 0.000 0.323 16 G C 0.271 175.008 174.900 -0.271 0.000 1.211 16 G CA -0.646 44.244 45.100 -0.349 0.000 0.979 16 G HN 0.692 nan 8.290 nan 0.000 0.490 17 K N -0.662 119.547 120.400 -0.319 0.000 2.173 17 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 17 K C 1.209 177.450 176.600 -0.599 0.000 1.046 17 K CA 1.512 57.498 56.287 -0.503 0.000 0.929 17 K CB -0.239 31.819 32.500 -0.737 0.000 0.720 17 K HN 0.470 nan 8.250 nan 0.000 0.453 18 F N 0.466 120.212 119.950 -0.339 0.000 2.692 18 F HA 0.256 4.782 4.527 -0.001 0.000 0.303 18 F C 0.908 176.406 175.800 -0.504 0.000 1.114 18 F CA 0.084 57.755 58.000 -0.548 0.000 1.361 18 F CB 0.919 39.241 39.000 -1.131 0.000 1.063 18 F HN 0.230 nan 8.300 nan 0.000 0.550 19 G N -0.599 108.096 108.800 -0.176 0.000 2.541 19 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.686 19 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.686 19 G C -0.769 174.153 174.900 0.036 0.000 1.286 19 G CA -1.347 43.737 45.100 -0.026 0.000 0.894 19 G HN 0.119 nan 8.290 nan 0.000 0.575 20 H N 0.307 119.348 119.070 -0.048 0.000 2.861 20 H HA 0.531 5.086 4.556 -0.001 0.000 0.391 20 H C 0.857 176.232 175.328 0.079 0.000 1.601 20 H CA 1.217 57.266 56.048 0.002 0.000 1.467 20 H CB 0.357 30.172 29.762 0.089 0.000 1.500 20 H HN 0.848 nan 8.280 nan 0.000 0.594 21 E N -0.268 120.089 120.200 0.262 0.000 2.745 21 E HA 0.327 4.677 4.350 -0.001 0.000 0.306 21 E C -1.780 174.981 176.600 0.268 0.000 1.090 21 E CA -0.500 56.045 56.400 0.242 0.000 0.893 21 E CB 0.960 30.851 29.700 0.319 0.000 1.205 21 E HN 0.379 nan 8.360 nan 0.000 0.438 22 F N 2.713 122.692 119.950 0.048 0.000 2.654 22 F HA 0.807 5.333 4.527 -0.000 0.000 0.308 22 F C -2.475 173.255 175.800 -0.115 0.000 1.108 22 F CA -1.044 56.892 58.000 -0.108 0.000 0.957 22 F CB 1.108 40.061 39.000 -0.079 0.000 1.309 22 F HN 0.303 nan 8.300 nan 0.000 0.446 23 L N 2.113 123.274 121.223 -0.104 0.000 2.431 23 L HA 0.771 5.111 4.340 -0.001 0.000 0.266 23 L C -1.591 175.273 176.870 -0.010 0.000 0.978 23 L CA -0.135 54.644 54.840 -0.100 0.000 0.822 23 L CB 2.208 44.307 42.059 0.067 0.000 1.310 23 L HN 0.963 nan 8.230 nan 0.000 0.409 24 E N 3.667 123.901 120.200 0.057 0.000 2.321 24 E HA 0.623 4.973 4.350 -0.001 0.000 0.278 24 E C -2.007 174.651 176.600 0.095 0.000 0.902 24 E CA -0.622 55.817 56.400 0.065 0.000 0.758 24 E CB 1.646 31.506 29.700 0.267 0.000 1.213 24 E HN 0.522 nan 8.360 nan 0.000 0.426 25 F N 1.042 121.069 119.950 0.130 0.000 2.626 25 F HA 0.707 5.234 4.527 -0.001 0.000 0.311 25 F C -1.050 174.786 175.800 0.059 0.000 1.088 25 F CA -0.923 57.139 58.000 0.103 0.000 0.949 25 F CB 1.589 40.713 39.000 0.207 0.000 1.322 25 F HN 0.361 nan 8.300 nan 0.000 0.461 26 E N 1.505 121.830 120.200 0.208 0.000 2.321 26 E HA 0.507 4.856 4.350 -0.001 0.000 0.278 26 E C -2.427 174.153 176.600 -0.034 0.000 0.902 26 E CA -0.680 55.754 56.400 0.057 0.000 0.758 26 E CB 2.144 31.861 29.700 0.030 0.000 1.213 26 E HN 0.643 nan 8.360 nan 0.000 0.426 27 F N 2.724 122.700 119.950 0.044 0.000 2.449 27 F HA 0.505 5.031 4.527 -0.001 0.000 0.342 27 F C 0.506 176.396 175.800 0.150 0.000 1.127 27 F CA -0.716 57.377 58.000 0.156 0.000 0.975 27 F CB 1.697 40.868 39.000 0.286 0.000 1.146 27 F HN 0.247 nan 8.300 nan 0.000 0.444 28 R N 4.034 124.767 120.500 0.388 0.000 2.596 28 R HA 0.319 4.658 4.340 -0.001 0.000 0.267 28 R C -1.610 174.955 176.300 0.441 0.000 1.026 28 R CA -1.727 54.630 56.100 0.428 0.000 1.087 28 R CB 0.663 31.168 30.300 0.341 0.000 1.132 28 R HN 0.299 nan 8.270 nan 0.000 0.531 29 P HA -0.196 nan 4.420 nan 0.000 0.221 29 P C 0.105 177.552 177.300 0.245 0.000 1.145 29 P CA 1.390 64.694 63.100 0.340 0.000 0.795 29 P CB 0.129 31.988 31.700 0.264 0.000 0.775 30 D N -1.405 119.146 120.400 0.252 0.000 2.328 30 D HA 0.094 4.733 4.640 -0.001 0.000 0.226 30 D C 1.415 177.876 176.300 0.270 0.000 1.066 30 D CA 0.391 54.518 54.000 0.213 0.000 0.861 30 D CB -0.873 40.059 40.800 0.221 0.000 0.912 30 D HN 0.253 nan 8.370 nan 0.000 0.521 31 G N 0.613 109.598 108.800 0.307 0.000 2.157 31 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.248 31 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.248 31 G C 0.175 175.322 174.900 0.413 0.000 0.979 31 G CA 0.155 45.455 45.100 0.333 0.000 0.650 31 G HN 0.596 nan 8.290 nan 0.000 0.529 32 K N 0.404 121.030 120.400 0.377 0.000 2.349 32 K HA 0.544 4.864 4.320 -0.001 0.000 0.288 32 K C -0.023 176.558 176.600 -0.032 0.000 1.058 32 K CA -0.784 55.514 56.287 0.019 0.000 0.953 32 K CB 0.387 32.830 32.500 -0.096 0.000 0.997 32 K HN 0.257 nan 8.250 nan 0.000 0.477 33 L N 5.145 126.265 121.223 -0.171 0.000 2.282 33 L HA 0.413 4.752 4.340 -0.001 0.000 0.288 33 L C -1.005 175.749 176.870 -0.193 0.000 1.033 33 L CA -0.002 54.629 54.840 -0.348 0.000 0.807 33 L CB 1.097 42.880 42.059 -0.459 0.000 1.209 33 L HN 0.616 nan 8.230 nan 0.000 0.423 34 R N 4.675 125.106 120.500 -0.114 0.000 2.562 34 R HA 0.519 4.858 4.340 -0.001 0.000 0.298 34 R C -1.814 174.571 176.300 0.142 0.000 0.961 34 R CA -0.741 55.370 56.100 0.018 0.000 0.881 34 R CB 2.120 32.438 30.300 0.030 0.000 1.159 34 R HN 0.671 nan 8.270 nan 0.000 0.450 35 Y N 0.813 121.130 120.300 0.027 0.000 2.470 35 Y HA 0.619 5.169 4.550 -0.001 0.000 0.341 35 Y C -1.722 174.233 175.900 0.091 0.000 1.021 35 Y CA -0.615 57.544 58.100 0.099 0.000 1.025 35 Y CB 2.116 40.616 38.460 0.067 0.000 1.266 35 Y HN 0.750 nan 8.280 nan 0.000 0.448 36 A N 5.300 127.872 122.820 -0.414 0.000 2.408 36 A HA 0.620 4.939 4.320 -0.001 0.000 0.295 36 A C -1.890 175.368 177.584 -0.543 0.000 1.040 36 A CA -0.704 51.166 52.037 -0.279 0.000 0.707 36 A CB 1.280 20.335 19.000 0.091 0.000 1.235 36 A HN 0.660 nan 8.150 nan 0.000 0.418 37 N N 1.854 120.247 118.700 -0.512 0.000 2.500 37 N HA 0.253 4.992 4.740 -0.001 0.000 0.291 37 N C -1.825 173.404 175.510 -0.468 0.000 1.092 37 N CA -0.250 52.494 53.050 -0.509 0.000 0.890 37 N CB 1.789 40.105 38.487 -0.285 0.000 1.466 37 N HN 0.575 nan 8.380 nan 0.000 0.507 38 N N 1.868 120.143 118.700 -0.707 0.000 2.813 38 N HA 0.282 5.022 4.740 -0.001 0.000 0.282 38 N C -0.658 174.683 175.510 -0.282 0.000 1.748 38 N CA -0.233 52.541 53.050 -0.460 0.000 0.860 38 N CB 0.278 38.473 38.487 -0.488 0.000 1.204 38 N HN 0.292 nan 8.380 nan 0.000 0.490 39 S N -0.037 115.558 115.700 -0.177 0.000 2.524 39 S HA 0.135 4.604 4.470 -0.001 0.000 0.215 39 S C 0.408 174.971 174.600 -0.061 0.000 0.986 39 S CA -0.303 57.867 58.200 -0.050 0.000 0.911 39 S CB -0.009 63.175 63.200 -0.028 0.000 0.805 39 S HN 0.459 nan 8.310 nan 0.000 0.501 40 N N 1.535 120.156 118.700 -0.131 0.000 2.589 40 N HA 0.127 4.867 4.740 -0.001 0.000 0.232 40 N C 0.022 175.423 175.510 -0.182 0.000 1.015 40 N CA -0.551 52.347 53.050 -0.252 0.000 0.931 40 N CB 0.411 38.772 38.487 -0.210 0.000 1.150 40 N HN 0.333 nan 8.380 nan 0.000 0.512 41 Y N 1.786 122.086 120.300 -0.000 0.000 2.578 41 Y HA 0.314 4.864 4.550 -0.001 0.000 0.297 41 Y C 0.880 176.775 175.900 -0.008 0.000 1.176 41 Y CA 0.104 58.213 58.100 0.016 0.000 1.315 41 Y CB -0.053 38.446 38.460 0.065 0.000 1.031 41 Y HN 0.259 nan 8.280 nan 0.000 0.524 42 K N 1.111 121.459 120.400 -0.087 0.000 2.374 42 K HA 0.100 4.419 4.320 -0.001 0.000 0.196 42 K C -0.404 176.179 176.600 -0.029 0.000 1.023 42 K CA 0.187 56.456 56.287 -0.030 0.000 1.103 42 K CB -0.142 32.270 32.500 -0.146 0.000 0.848 42 K HN 0.538 nan 8.250 nan 0.000 0.528 43 N N -0.508 118.176 118.700 -0.027 0.000 2.416 43 N HA 0.015 4.755 4.740 -0.001 0.000 0.276 43 N C -0.508 175.002 175.510 0.000 0.000 1.261 43 N CA -0.848 52.189 53.050 -0.021 0.000 0.790 43 N CB 1.109 39.568 38.487 -0.046 0.000 1.554 43 N HN -0.171 nan 8.380 nan 0.000 0.481 44 D N -1.412 118.989 120.400 0.002 0.000 2.328 44 D HA 0.028 4.668 4.640 -0.001 0.000 0.221 44 D C -0.088 176.214 176.300 0.004 0.000 1.072 44 D CA 0.078 54.084 54.000 0.011 0.000 0.850 44 D CB -0.522 40.285 40.800 0.011 0.000 0.922 44 D HN 0.662 nan 8.370 nan 0.000 0.516 45 T N -2.538 112.009 114.554 -0.011 0.000 2.884 45 T HA 0.606 4.956 4.350 -0.001 0.000 0.277 45 T C 0.109 174.791 174.700 -0.030 0.000 0.976 45 T CA -0.973 61.116 62.100 -0.017 0.000 0.956 45 T CB 2.301 71.154 68.868 -0.026 0.000 1.113 45 T HN 0.085 nan 8.240 nan 0.000 0.554 46 M N 0.446 120.025 119.600 -0.036 0.000 2.593 46 M HA 0.590 5.070 4.480 -0.001 0.000 0.290 46 M C -1.990 174.273 176.300 -0.062 0.000 1.244 46 M CA -1.138 54.123 55.300 -0.064 0.000 0.857 46 M CB 2.177 34.756 32.600 -0.035 0.000 1.738 46 M HN 0.657 nan 8.290 nan 0.000 0.461 47 I N 2.674 123.195 120.570 -0.081 0.000 2.321 47 I HA 0.456 4.626 4.170 -0.001 0.000 0.291 47 I C -0.455 175.647 176.117 -0.025 0.000 0.998 47 I CA -0.383 60.897 61.300 -0.035 0.000 1.227 47 I CB 1.373 39.394 38.000 0.036 0.000 1.368 47 I HN 0.590 nan 8.210 nan 0.000 0.466 48 R N 6.556 127.039 120.500 -0.028 0.000 2.500 48 R HA 0.484 4.823 4.340 -0.001 0.000 0.299 48 R C -1.398 174.862 176.300 -0.065 0.000 1.038 48 R CA -0.657 55.438 56.100 -0.008 0.000 0.903 48 R CB 1.022 31.324 30.300 0.003 0.000 1.177 48 R HN 0.450 nan 8.270 nan 0.000 0.455 49 K N 2.599 122.983 120.400 -0.026 0.000 2.480 49 K HA 0.384 4.703 4.320 -0.001 0.000 0.258 49 K C -1.098 175.504 176.600 0.004 0.000 0.990 49 K CA -0.804 55.372 56.287 -0.184 0.000 0.857 49 K CB 2.473 34.638 32.500 -0.559 0.000 1.384 49 K HN 0.807 nan 8.250 nan 0.000 0.446 50 E N -0.499 119.732 120.200 0.051 0.000 2.390 50 E HA 0.819 5.168 4.350 -0.001 0.000 0.277 50 E C -1.527 175.157 176.600 0.140 0.000 0.939 50 E CA -1.204 55.226 56.400 0.050 0.000 0.769 50 E CB 2.215 31.884 29.700 -0.052 0.000 1.251 50 E HN 0.559 nan 8.360 nan 0.000 0.450 51 A N 1.217 124.007 122.820 -0.050 0.000 2.601 51 A HA 0.625 4.944 4.320 -0.001 0.000 0.291 51 A C -2.056 175.387 177.584 -0.235 0.000 1.075 51 A CA -0.886 51.107 52.037 -0.073 0.000 0.671 51 A CB 0.993 19.950 19.000 -0.072 0.000 1.277 51 A HN 0.429 nan 8.150 nan 0.000 0.417 52 F N 0.762 120.719 119.950 0.011 0.000 2.436 52 F HA 0.532 5.059 4.527 -0.001 0.000 0.340 52 F C 0.699 176.494 175.800 -0.008 0.000 1.113 52 F CA -0.328 57.687 58.000 0.024 0.000 1.022 52 F CB 2.085 41.108 39.000 0.037 0.000 1.128 52 F HN 0.575 nan 8.300 nan 0.000 0.466 53 V N 0.811 120.855 119.914 0.218 0.000 2.713 53 V HA 0.463 4.582 4.120 -0.001 0.000 0.307 53 V C 0.205 176.397 176.094 0.164 0.000 1.052 53 V CA -0.786 61.604 62.300 0.151 0.000 0.967 53 V CB 1.386 33.314 31.823 0.175 0.000 1.019 53 V HN 0.787 nan 8.190 nan 0.000 0.459 54 H N 1.697 120.789 119.070 0.036 0.000 2.771 54 H HA 0.075 4.630 4.556 -0.001 0.000 0.364 54 H C 1.064 176.393 175.328 0.002 0.000 1.133 54 H CA 0.932 56.989 56.048 0.015 0.000 1.423 54 H CB 1.631 31.389 29.762 -0.007 0.000 1.425 54 H HN 0.984 nan 8.280 nan 0.000 0.606 55 Q N 2.372 121.948 119.800 -0.373 0.000 2.248 55 Q HA -0.174 4.165 4.340 -0.001 0.000 0.208 55 Q C 2.013 178.011 176.000 -0.004 0.000 0.984 55 Q CA 2.110 57.804 55.803 -0.182 0.000 0.875 55 Q CB -0.164 28.421 28.738 -0.255 0.000 0.910 55 Q HN 0.701 nan 8.270 nan 0.000 0.433 56 S N -1.802 114.067 115.700 0.281 0.000 2.402 56 S HA -0.105 4.364 4.470 -0.001 0.000 0.229 56 S C 1.894 176.507 174.600 0.021 0.000 1.021 56 S CA 1.072 59.358 58.200 0.144 0.000 0.974 56 S CB -0.579 62.705 63.200 0.140 0.000 0.800 56 S HN 0.214 nan 8.310 nan 0.000 0.484 57 V N 2.168 122.103 119.914 0.036 0.000 2.307 57 V HA -0.107 4.012 4.120 -0.001 0.000 0.245 57 V C 2.715 178.715 176.094 -0.157 0.000 1.045 57 V CA 1.715 63.991 62.300 -0.040 0.000 1.024 57 V CB -0.710 31.133 31.823 0.032 0.000 0.651 57 V HN 0.448 nan 8.190 nan 0.000 0.449 58 M N -0.622 118.878 119.600 -0.168 0.000 2.159 58 M HA -0.119 4.361 4.480 -0.001 0.000 0.263 58 M C 2.221 178.276 176.300 -0.407 0.000 1.063 58 M CA 1.521 56.605 55.300 -0.360 0.000 1.110 58 M CB -1.151 31.268 32.600 -0.302 0.000 1.374 58 M HN 0.336 nan 8.290 nan 0.000 0.411 59 E N 0.270 120.326 120.200 -0.240 0.000 2.106 59 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 59 E C 1.907 178.406 176.600 -0.169 0.000 0.984 59 E CA 1.153 57.437 56.400 -0.194 0.000 0.806 59 E CB -0.298 29.338 29.700 -0.107 0.000 0.750 59 E HN 0.479 nan 8.360 nan 0.000 0.458 60 E N 0.827 120.937 120.200 -0.150 0.000 2.106 60 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 60 E C 1.976 178.482 176.600 -0.156 0.000 0.984 60 E CA 0.425 56.750 56.400 -0.125 0.000 0.806 60 E CB -0.310 29.325 29.700 -0.108 0.000 0.750 60 E HN 0.092 nan 8.360 nan 0.000 0.458 61 L N 0.914 121.993 121.223 -0.240 0.000 2.012 61 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 61 L C 1.951 178.736 176.870 -0.142 0.000 1.073 61 L CA 1.986 56.672 54.840 -0.258 0.000 0.748 61 L CB -0.428 41.354 42.059 -0.462 0.000 0.891 61 L HN 0.046 nan 8.230 nan 0.000 0.431 62 K N -1.146 119.134 120.400 -0.201 0.000 2.057 62 K HA -0.210 4.109 4.320 -0.001 0.000 0.207 62 K C 2.261 178.849 176.600 -0.020 0.000 1.049 62 K CA 1.529 57.783 56.287 -0.055 0.000 0.931 62 K CB -0.280 32.146 32.500 -0.123 0.000 0.714 62 K HN 0.238 nan 8.250 nan 0.000 0.440 63 R N 1.230 121.695 120.500 -0.058 0.000 2.083 63 R HA -0.122 4.217 4.340 -0.001 0.000 0.237 63 R C 2.194 178.482 176.300 -0.020 0.000 1.137 63 R CA 1.461 57.541 56.100 -0.034 0.000 0.951 63 R CB -0.256 30.015 30.300 -0.047 0.000 0.851 63 R HN 0.134 nan 8.270 nan 0.000 0.434 64 I N 0.460 121.009 120.570 -0.035 0.000 2.226 64 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 64 I C 2.213 178.334 176.117 0.007 0.000 1.100 64 I CA 1.304 62.589 61.300 -0.025 0.000 1.374 64 I CB -0.157 37.813 38.000 -0.051 0.000 1.057 64 I HN 0.230 nan 8.210 nan 0.000 0.413 65 I N 0.161 120.746 120.570 0.025 0.000 2.226 65 I HA -0.282 3.888 4.170 -0.001 0.000 0.245 65 I C 2.331 178.489 176.117 0.068 0.000 1.100 65 I CA 1.085 62.422 61.300 0.062 0.000 1.374 65 I CB -0.239 37.821 38.000 0.099 0.000 1.057 65 I HN 0.153 nan 8.210 nan 0.000 0.413 66 I N 0.673 121.277 120.570 0.057 0.000 2.226 66 I HA -0.271 3.899 4.170 -0.001 0.000 0.245 66 I C 2.043 178.190 176.117 0.050 0.000 1.100 66 I CA 1.692 63.025 61.300 0.056 0.000 1.374 66 I CB -1.330 36.696 38.000 0.042 0.000 1.057 66 I HN 0.234 nan 8.210 nan 0.000 0.413 67 D N 0.543 120.964 120.400 0.035 0.000 2.218 67 D HA -0.114 4.526 4.640 -0.001 0.000 0.204 67 D C 2.330 178.657 176.300 0.045 0.000 0.976 67 D CA 1.386 55.405 54.000 0.030 0.000 0.853 67 D CB -0.093 40.715 40.800 0.012 0.000 0.939 67 D HN 0.377 nan 8.370 nan 0.000 0.481 68 S N -0.071 115.665 115.700 0.060 0.000 2.453 68 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 68 S C 0.885 175.553 174.600 0.113 0.000 1.005 68 S CA 0.641 58.893 58.200 0.087 0.000 0.949 68 S CB -0.148 63.114 63.200 0.104 0.000 0.774 68 S HN 0.312 nan 8.310 nan 0.000 0.510 69 E N -0.871 119.393 120.200 0.107 0.000 3.496 69 E HA -0.215 4.135 4.350 -0.001 0.000 0.300 69 E C 0.574 177.277 176.600 0.171 0.000 0.877 69 E CA 0.642 57.113 56.400 0.119 0.000 1.050 69 E CB -1.970 27.793 29.700 0.105 0.000 1.532 69 E HN 0.577 nan 8.360 nan 0.000 0.447 70 I N 0.438 121.132 120.570 0.206 0.000 2.361 70 I HA -0.237 3.933 4.170 -0.001 0.000 0.251 70 I C 1.993 178.297 176.117 0.312 0.000 1.133 70 I CA 1.520 63.012 61.300 0.320 0.000 1.413 70 I CB -0.028 38.181 38.000 0.348 0.000 1.073 70 I HN 0.203 nan 8.210 nan 0.000 0.424 71 M N -0.764 118.949 119.600 0.188 0.000 2.435 71 M HA -0.196 4.283 4.480 -0.001 0.000 0.262 71 M C 1.693 178.084 176.300 0.152 0.000 1.065 71 M CA 1.333 56.713 55.300 0.133 0.000 1.076 71 M CB -1.217 31.433 32.600 0.083 0.000 1.403 71 M HN 0.308 nan 8.290 nan 0.000 0.454 72 Q N -0.394 119.504 119.800 0.164 0.000 2.319 72 Q HA 0.121 4.461 4.340 -0.001 0.000 0.202 72 Q C 0.192 176.272 176.000 0.133 0.000 0.896 72 Q CA 0.218 56.098 55.803 0.129 0.000 0.942 72 Q CB 0.493 29.292 28.738 0.100 0.000 1.083 72 Q HN 0.317 nan 8.270 nan 0.000 0.510 73 E N 0.560 120.880 120.200 0.200 0.000 2.342 73 E HA 0.261 4.610 4.350 -0.001 0.000 0.257 73 E C -0.655 175.895 176.600 -0.084 0.000 1.150 73 E CA -0.069 56.379 56.400 0.081 0.000 0.926 73 E CB 0.801 30.595 29.700 0.156 0.000 1.074 73 E HN -0.058 nan 8.360 nan 0.000 0.449 74 D N -0.023 120.064 120.400 -0.522 0.000 2.964 74 D HA 0.074 4.713 4.640 -0.001 0.000 0.234 74 D C -0.393 175.056 176.300 -1.417 0.000 1.223 74 D CA -0.523 53.088 54.000 -0.648 0.000 0.889 74 D CB 1.002 41.622 40.800 -0.299 0.000 1.609 74 D HN 0.298 nan 8.370 nan 0.000 0.523 75 D N 3.286 122.797 120.400 -1.482 0.000 2.340 75 D HA -0.075 4.564 4.640 -0.001 0.000 0.220 75 D C 1.792 177.630 176.300 -0.769 0.000 1.039 75 D CA -0.240 52.748 54.000 -1.688 0.000 0.866 75 D CB 0.009 40.191 40.800 -1.030 0.000 0.913 75 D HN 0.302 nan 8.370 nan 0.000 0.523 76 L N 1.773 122.691 121.223 -0.509 0.000 2.013 76 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 76 L C -0.719 176.049 176.870 -0.169 0.000 1.073 76 L CA 1.901 56.594 54.840 -0.244 0.000 0.753 76 L CB -1.417 40.539 42.059 -0.172 0.000 0.890 76 L HN 0.081 nan 8.230 nan 0.000 0.432 77 P HA -0.048 nan 4.420 nan 0.000 0.253 77 P C -0.384 177.021 177.300 0.175 0.000 1.260 77 P CA 0.022 63.120 63.100 -0.003 0.000 0.800 77 P CB -0.136 31.577 31.700 0.022 0.000 1.162 78 W N 2.625 123.847 121.300 -0.130 0.000 2.283 78 W HA 0.323 4.983 4.660 -0.000 0.000 0.341 78 W C -1.843 174.617 176.519 -0.099 0.000 1.206 78 W CA -2.883 54.376 57.345 -0.143 0.000 1.294 78 W CB -0.939 28.377 29.460 -0.240 0.000 1.154 78 W HN -0.088 nan 8.180 nan 0.000 0.613 79 P HA 0.061 nan 4.420 nan 0.000 0.268 79 P C -2.209 175.136 177.300 0.076 0.000 1.205 79 P CA -0.762 62.377 63.100 0.065 0.000 0.771 79 P CB 0.191 31.903 31.700 0.020 0.000 0.858 80 P HA 0.252 nan 4.420 nan 0.000 0.276 80 P C -2.499 174.833 177.300 0.054 0.000 1.252 80 P CA -2.081 61.051 63.100 0.053 0.000 0.802 80 P CB -0.514 31.206 31.700 0.035 0.000 1.035 81 P HA 0.097 nan 4.420 nan 0.000 0.269 81 P C -0.754 176.574 177.300 0.046 0.000 1.215 81 P CA 0.479 63.617 63.100 0.064 0.000 0.780 81 P CB 0.335 32.076 31.700 0.068 0.000 0.898 82 D N -0.041 120.386 120.400 0.046 0.000 2.614 82 D HA 0.298 4.937 4.640 -0.001 0.000 0.264 82 D C 0.824 177.142 176.300 0.029 0.000 1.092 82 D CA -0.972 53.047 54.000 0.033 0.000 1.071 82 D CB 0.645 41.463 40.800 0.029 0.000 1.443 82 D HN 0.090 nan 8.370 nan 0.000 0.528 83 R N -0.627 119.884 120.500 0.019 0.000 2.341 83 R HA 0.034 4.374 4.340 -0.001 0.000 0.213 83 R C 1.049 177.352 176.300 0.006 0.000 1.082 83 R CA 0.451 56.558 56.100 0.011 0.000 1.017 83 R CB -0.201 30.104 30.300 0.007 0.000 0.860 83 R HN 0.264 nan 8.270 nan 0.000 0.473 84 V N -1.215 118.713 119.914 0.023 0.000 3.212 84 V HA 0.236 4.355 4.120 -0.001 0.000 0.244 84 V C 0.813 176.960 176.094 0.089 0.000 1.151 84 V CA 0.995 63.316 62.300 0.036 0.000 1.119 84 V CB 1.256 33.108 31.823 0.048 0.000 0.838 84 V HN 0.406 nan 8.190 nan 0.000 0.470 85 G N -0.336 108.518 108.800 0.091 0.000 2.698 85 G HA2 0.688 4.648 3.960 -0.001 0.000 0.293 85 G HA3 0.688 4.648 3.960 -0.001 0.000 0.293 85 G C -1.523 173.443 174.900 0.111 0.000 1.437 85 G CA -0.613 44.562 45.100 0.125 0.000 0.852 85 G HN 0.070 nan 8.290 nan 0.000 0.499 86 R N 0.263 120.845 120.500 0.136 0.000 2.561 86 R HA 0.444 4.784 4.340 -0.001 0.000 0.266 86 R C -1.638 174.769 176.300 0.178 0.000 1.091 86 R CA -0.525 55.672 56.100 0.161 0.000 0.927 86 R CB 1.771 32.184 30.300 0.188 0.000 1.240 86 R HN 0.595 nan 8.270 nan 0.000 0.449 87 Q N 2.200 122.120 119.800 0.200 0.000 2.375 87 Q HA 0.390 4.729 4.340 -0.001 0.000 0.271 87 Q C -1.293 174.854 176.000 0.244 0.000 1.074 87 Q CA -0.917 55.006 55.803 0.201 0.000 0.808 87 Q CB 3.200 32.184 28.738 0.410 0.000 1.327 87 Q HN 0.524 nan 8.270 nan 0.000 0.441 88 E N 1.626 121.910 120.200 0.141 0.000 2.272 88 E HA 0.563 4.913 4.350 -0.001 0.000 0.269 88 E C -1.682 175.024 176.600 0.177 0.000 0.877 88 E CA -0.817 55.685 56.400 0.169 0.000 0.755 88 E CB 2.428 32.173 29.700 0.075 0.000 1.192 88 E HN 0.215 nan 8.360 nan 0.000 0.422 89 L N 1.779 123.179 121.223 0.296 0.000 2.439 89 L HA 0.441 4.780 4.340 -0.001 0.000 0.270 89 L C -1.415 175.479 176.870 0.039 0.000 0.972 89 L CA -0.100 54.906 54.840 0.278 0.000 0.836 89 L CB 1.748 44.139 42.059 0.555 0.000 1.255 89 L HN 0.525 nan 8.230 nan 0.000 0.404 90 E N 5.525 125.707 120.200 -0.031 0.000 2.234 90 E HA 0.671 5.021 4.350 -0.001 0.000 0.266 90 E C -1.392 175.101 176.600 -0.179 0.000 0.877 90 E CA -0.541 55.781 56.400 -0.130 0.000 0.758 90 E CB 2.393 32.123 29.700 0.049 0.000 1.170 90 E HN 0.550 nan 8.360 nan 0.000 0.415 91 I N 2.259 122.629 120.570 -0.334 0.000 2.722 91 I HA 0.373 4.542 4.170 -0.001 0.000 0.295 91 I C -1.014 174.914 176.117 -0.314 0.000 1.161 91 I CA -1.064 60.056 61.300 -0.299 0.000 1.032 91 I CB 2.280 40.136 38.000 -0.240 0.000 1.244 91 I HN 0.188 nan 8.210 nan 0.000 0.421 92 V N 6.659 126.445 119.914 -0.213 0.000 2.487 92 V HA 0.533 4.653 4.120 -0.001 0.000 0.298 92 V C -0.385 175.660 176.094 -0.082 0.000 1.028 92 V CA -0.393 61.870 62.300 -0.060 0.000 0.860 92 V CB 2.165 34.035 31.823 0.079 0.000 0.991 92 V HN 0.469 nan 8.190 nan 0.000 0.427 93 I N 4.127 124.719 120.570 0.037 0.000 2.497 93 I HA 0.592 4.761 4.170 -0.001 0.000 0.284 93 I C 0.984 177.174 176.117 0.121 0.000 1.060 93 I CA 0.167 61.553 61.300 0.145 0.000 1.071 93 I CB 1.579 39.677 38.000 0.164 0.000 1.216 93 I HN 0.859 nan 8.210 nan 0.000 0.442 94 G N 5.910 114.791 108.800 0.135 0.000 2.634 94 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.318 94 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.318 94 G C 0.683 175.629 174.900 0.078 0.000 1.207 94 G CA 0.769 45.927 45.100 0.097 0.000 0.987 94 G HN 0.688 nan 8.290 nan 0.000 0.547 95 D N 1.553 121.991 120.400 0.064 0.000 2.213 95 D HA 0.091 4.730 4.640 -0.001 0.000 0.205 95 D C 1.038 177.376 176.300 0.063 0.000 0.961 95 D CA 1.084 55.116 54.000 0.053 0.000 0.853 95 D CB -0.262 40.563 40.800 0.042 0.000 0.967 95 D HN 0.718 nan 8.370 nan 0.000 0.496 96 E N 0.361 120.603 120.200 0.069 0.000 2.313 96 E HA 0.206 4.555 4.350 -0.001 0.000 0.276 96 E C -0.033 176.626 176.600 0.098 0.000 1.031 96 E CA -0.093 56.352 56.400 0.075 0.000 0.857 96 E CB 1.065 30.799 29.700 0.058 0.000 1.040 96 E HN 0.229 nan 8.360 nan 0.000 0.408 97 H N 2.772 121.830 119.070 -0.021 0.000 2.851 97 H HA 0.571 5.127 4.556 -0.001 0.000 0.372 97 H C -1.373 173.905 175.328 -0.084 0.000 1.158 97 H CA -0.896 55.123 56.048 -0.049 0.000 1.159 97 H CB 1.106 30.843 29.762 -0.042 0.000 1.757 97 H HN 0.571 nan 8.280 nan 0.000 0.546 98 I N 0.297 120.465 120.570 -0.669 0.000 2.913 98 I HA 0.503 4.672 4.170 -0.001 0.000 0.302 98 I C -1.165 174.507 176.117 -0.743 0.000 1.246 98 I CA -0.859 60.114 61.300 -0.546 0.000 1.010 98 I CB 2.382 39.973 38.000 -0.682 0.000 1.259 98 I HN 0.415 nan 8.210 nan 0.000 0.434 99 S N 3.300 118.702 115.700 -0.497 0.000 2.737 99 S HA 0.729 5.198 4.470 -0.001 0.000 0.269 99 S C -1.589 172.976 174.600 -0.057 0.000 1.150 99 S CA -0.355 57.695 58.200 -0.249 0.000 1.077 99 S CB 0.402 63.617 63.200 0.025 0.000 1.075 99 S HN 0.434 nan 8.310 nan 0.000 0.476 100 F N 2.015 121.990 119.950 0.041 0.000 2.492 100 F HA 0.709 5.235 4.527 -0.001 0.000 0.327 100 F C 0.733 176.576 175.800 0.072 0.000 1.079 100 F CA -0.947 57.060 58.000 0.012 0.000 0.967 100 F CB 2.135 41.159 39.000 0.041 0.000 1.169 100 F HN 0.312 nan 8.300 nan 0.000 0.472 101 T N 0.920 115.621 114.554 0.244 0.000 2.991 101 T HA 0.582 4.932 4.350 -0.001 0.000 0.303 101 T C -0.492 174.295 174.700 0.145 0.000 1.015 101 T CA -0.581 61.623 62.100 0.175 0.000 1.007 101 T CB 2.153 71.085 68.868 0.108 0.000 1.034 101 T HN 0.751 nan 8.240 nan 0.000 0.446 102 T N 0.845 115.490 114.554 0.151 0.000 2.645 102 T HA 0.713 5.063 4.350 -0.001 0.000 0.300 102 T C -0.290 174.481 174.700 0.119 0.000 1.210 102 T CA -0.293 61.877 62.100 0.117 0.000 1.034 102 T CB 1.090 69.996 68.868 0.064 0.000 1.537 102 T HN 0.706 nan 8.240 nan 0.000 0.492 103 S N 0.484 116.238 115.700 0.089 0.000 2.671 103 S HA 0.574 5.043 4.470 -0.001 0.000 0.272 103 S C -0.100 174.565 174.600 0.109 0.000 1.174 103 S CA -0.738 57.514 58.200 0.086 0.000 1.004 103 S CB 0.187 63.419 63.200 0.053 0.000 1.077 103 S HN 0.694 nan 8.310 nan 0.000 0.553 104 K N 1.132 121.584 120.400 0.088 0.000 2.382 104 K HA 0.157 4.477 4.320 -0.001 0.000 0.275 104 K C -0.179 176.466 176.600 0.074 0.000 1.009 104 K CA 0.078 56.415 56.287 0.083 0.000 0.970 104 K CB 0.297 32.809 32.500 0.021 0.000 0.934 104 K HN 0.584 nan 8.250 nan 0.000 0.479 105 T N 2.117 116.737 114.554 0.111 0.000 2.829 105 T HA 0.057 4.407 4.350 -0.001 0.000 0.293 105 T C 0.826 175.523 174.700 -0.004 0.000 0.970 105 T CA -0.133 62.011 62.100 0.075 0.000 1.168 105 T CB 0.755 69.727 68.868 0.172 0.000 0.911 105 T HN 0.695 nan 8.240 nan 0.000 0.535 106 G N 2.712 111.483 108.800 -0.049 0.000 2.546 106 G HA2 0.452 4.411 3.960 -0.001 0.000 0.239 106 G HA3 0.452 4.411 3.960 -0.001 0.000 0.239 106 G C 0.412 175.243 174.900 -0.115 0.000 1.476 106 G CA -0.532 44.529 45.100 -0.065 0.000 1.064 106 G HN 0.799 nan 8.290 nan 0.000 0.561 107 S N -1.165 114.475 115.700 -0.101 0.000 2.655 107 S HA 0.221 4.690 4.470 -0.001 0.000 0.265 107 S C 1.469 175.982 174.600 -0.144 0.000 1.240 107 S CA -0.094 58.035 58.200 -0.119 0.000 0.986 107 S CB 1.195 64.350 63.200 -0.075 0.000 0.985 107 S HN 0.763 nan 8.310 nan 0.000 0.562 108 L N 1.186 122.325 121.223 -0.140 0.000 2.079 108 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 108 L C 2.124 178.942 176.870 -0.087 0.000 1.081 108 L CA 1.738 56.504 54.840 -0.124 0.000 0.752 108 L CB -0.861 41.146 42.059 -0.087 0.000 0.896 108 L HN 0.655 nan 8.230 nan 0.000 0.433 109 V N -0.151 119.721 119.914 -0.069 0.000 2.261 109 V HA -0.267 3.853 4.120 -0.001 0.000 0.246 109 V C 2.321 178.383 176.094 -0.053 0.000 1.047 109 V CA 1.980 64.250 62.300 -0.050 0.000 1.015 109 V CB -1.021 30.779 31.823 -0.039 0.000 0.642 109 V HN 0.445 nan 8.190 nan 0.000 0.446 110 D N 0.381 120.743 120.400 -0.063 0.000 2.084 110 D HA -0.132 4.508 4.640 -0.001 0.000 0.194 110 D C 2.242 178.497 176.300 -0.075 0.000 0.990 110 D CA 1.418 55.381 54.000 -0.062 0.000 0.826 110 D CB -0.481 40.281 40.800 -0.064 0.000 0.971 110 D HN 0.314 nan 8.370 nan 0.000 0.453 111 V N 1.272 121.124 119.914 -0.103 0.000 2.343 111 V HA -0.250 3.869 4.120 -0.001 0.000 0.247 111 V C 1.907 177.950 176.094 -0.084 0.000 1.051 111 V CA 1.659 63.886 62.300 -0.121 0.000 1.036 111 V CB -0.616 31.110 31.823 -0.162 0.000 0.654 111 V HN 0.109 nan 8.190 nan 0.000 0.451 112 N N -0.158 118.503 118.700 -0.066 0.000 2.289 112 N HA -0.111 4.628 4.740 -0.001 0.000 0.184 112 N C 1.780 177.272 175.510 -0.030 0.000 1.016 112 N CA 0.986 54.012 53.050 -0.041 0.000 0.872 112 N CB -0.142 38.325 38.487 -0.033 0.000 0.973 112 N HN 0.437 nan 8.380 nan 0.000 0.433 113 R N -0.096 120.384 120.500 -0.033 0.000 2.334 113 R HA 0.170 4.510 4.340 -0.001 0.000 0.216 113 R C 0.500 176.787 176.300 -0.020 0.000 0.905 113 R CA -0.078 56.008 56.100 -0.022 0.000 1.064 113 R CB 0.272 30.559 30.300 -0.021 0.000 1.046 113 R HN 0.179 nan 8.270 nan 0.000 0.508 114 S N 0.372 116.053 115.700 -0.032 0.000 2.626 114 S HA 0.088 4.558 4.470 -0.001 0.000 0.257 114 S C 0.971 175.571 174.600 0.000 0.000 1.288 114 S CA -0.476 57.708 58.200 -0.026 0.000 0.980 114 S CB 1.127 64.290 63.200 -0.063 0.000 0.975 114 S HN 0.037 nan 8.310 nan 0.000 0.577 115 K N -0.239 120.177 120.400 0.026 0.000 2.288 115 K HA 0.017 4.336 4.320 -0.001 0.000 0.201 115 K C -0.150 176.491 176.600 0.068 0.000 1.048 115 K CA 1.127 57.442 56.287 0.047 0.000 0.956 115 K CB -0.145 32.393 32.500 0.064 0.000 0.746 115 K HN 0.647 nan 8.250 nan 0.000 0.461 116 D N -0.507 119.941 120.400 0.080 0.000 2.517 116 D HA 0.151 4.790 4.640 -0.001 0.000 0.263 116 D C -2.359 173.954 176.300 0.021 0.000 1.233 116 D CA -2.128 51.938 54.000 0.111 0.000 0.849 116 D CB 1.250 42.233 40.800 0.306 0.000 1.261 116 D HN -0.217 nan 8.370 nan 0.000 0.516 117 P HA -0.079 nan 4.420 nan 0.000 0.217 117 P C 1.043 178.338 177.300 -0.008 0.000 1.150 117 P CA 0.974 64.053 63.100 -0.034 0.000 0.832 117 P CB 0.515 32.206 31.700 -0.015 0.000 0.787 118 E N -0.576 119.649 120.200 0.040 0.000 2.047 118 E HA -0.092 4.258 4.350 -0.001 0.000 0.191 118 E C 2.337 178.998 176.600 0.103 0.000 0.987 118 E CA 1.276 57.721 56.400 0.074 0.000 0.799 118 E CB -0.916 28.834 29.700 0.083 0.000 0.752 118 E HN 0.247 nan 8.360 nan 0.000 0.449 119 G N 1.266 110.151 108.800 0.142 0.000 2.408 119 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.217 119 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.217 119 G C 1.590 176.480 174.900 -0.016 0.000 1.150 119 G CA 0.296 45.553 45.100 0.262 0.000 0.776 119 G HN 0.073 nan 8.290 nan 0.000 0.542 120 L N -0.371 120.647 121.223 -0.341 0.000 2.093 120 L HA 0.006 4.346 4.340 -0.001 0.000 0.208 120 L C 3.204 179.974 176.870 -0.168 0.000 1.085 120 L CA 0.734 55.221 54.840 -0.589 0.000 0.755 120 L CB -0.220 41.499 42.059 -0.566 0.000 0.904 120 L HN 0.177 nan 8.230 nan 0.000 0.435 121 R N -1.041 119.428 120.500 -0.051 0.000 2.075 121 R HA -0.189 4.150 4.340 -0.001 0.000 0.232 121 R C 2.488 178.910 176.300 0.204 0.000 1.126 121 R CA 1.584 57.714 56.100 0.050 0.000 0.963 121 R CB -0.899 29.492 30.300 0.152 0.000 0.858 121 R HN 0.459 nan 8.270 nan 0.000 0.435 122 C N 0.565 119.998 119.300 0.221 0.000 2.413 122 C HA -0.161 4.299 4.460 -0.001 0.000 0.276 122 C C 2.441 177.595 174.990 0.272 0.000 1.248 122 C CA 0.666 59.847 59.018 0.271 0.000 1.742 122 C CB -1.158 26.736 27.740 0.256 0.000 2.017 122 C HN 0.514 nan 8.230 nan 0.000 0.481 123 F N 0.177 120.168 119.950 0.068 0.000 2.102 123 F HA -0.052 4.475 4.527 -0.001 0.000 0.298 123 F C 2.159 177.957 175.800 -0.003 0.000 1.105 123 F CA 2.175 60.212 58.000 0.062 0.000 1.239 123 F CB -1.145 37.777 39.000 -0.129 0.000 0.991 123 F HN 0.438 nan 8.300 nan 0.000 0.474 124 Y N -0.215 120.008 120.300 -0.129 0.000 2.097 124 Y HA -0.329 4.220 4.550 -0.001 0.000 0.282 124 Y C 2.209 177.898 175.900 -0.352 0.000 1.152 124 Y CA 2.277 60.180 58.100 -0.329 0.000 1.136 124 Y CB -1.122 37.080 38.460 -0.430 0.000 0.975 124 Y HN 0.137 nan 8.280 nan 0.000 0.498 125 Y N -0.683 119.571 120.300 -0.076 0.000 2.242 125 Y HA -0.183 4.366 4.550 -0.001 0.000 0.291 125 Y C 2.295 178.065 175.900 -0.217 0.000 1.137 125 Y CA 1.329 59.336 58.100 -0.155 0.000 1.181 125 Y CB -0.956 37.516 38.460 0.021 0.000 0.989 125 Y HN 0.292 nan 8.280 nan 0.000 0.527 126 L N -0.694 120.510 121.223 -0.031 0.000 2.017 126 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 126 L C 2.181 178.903 176.870 -0.247 0.000 1.073 126 L CA 1.476 56.267 54.840 -0.082 0.000 0.745 126 L CB -0.974 41.076 42.059 -0.015 0.000 0.894 126 L HN 0.019 nan 8.230 nan 0.000 0.432 127 V N -0.085 119.557 119.914 -0.454 0.000 2.332 127 V HA -0.295 3.825 4.120 -0.001 0.000 0.248 127 V C 2.732 178.510 176.094 -0.526 0.000 1.055 127 V CA 1.810 63.733 62.300 -0.628 0.000 1.038 127 V CB -0.726 30.552 31.823 -0.908 0.000 0.651 127 V HN 0.556 nan 8.190 nan 0.000 0.450 128 Q N -0.499 118.982 119.800 -0.532 0.000 2.084 128 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 128 Q C 2.060 177.891 176.000 -0.281 0.000 0.978 128 Q CA 1.548 57.095 55.803 -0.427 0.000 0.844 128 Q CB -0.537 27.920 28.738 -0.468 0.000 0.898 128 Q HN 0.638 nan 8.270 nan 0.000 0.426 129 D N 0.419 120.695 120.400 -0.208 0.000 2.144 129 D HA -0.078 4.561 4.640 -0.001 0.000 0.200 129 D C 2.160 178.348 176.300 -0.186 0.000 0.978 129 D CA 0.622 54.532 54.000 -0.150 0.000 0.833 129 D CB -0.071 40.675 40.800 -0.091 0.000 0.961 129 D HN 0.200 nan 8.370 nan 0.000 0.470 130 L N 0.590 121.693 121.223 -0.200 0.000 2.027 130 L HA -0.149 4.191 4.340 -0.001 0.000 0.206 130 L C 2.420 179.078 176.870 -0.353 0.000 1.074 130 L CA 1.117 55.845 54.840 -0.187 0.000 0.745 130 L CB -0.276 41.767 42.059 -0.027 0.000 0.898 130 L HN -0.061 nan 8.230 nan 0.000 0.433 131 K N -0.491 119.657 120.400 -0.419 0.000 2.032 131 K HA -0.202 4.118 4.320 -0.001 0.000 0.209 131 K C 2.217 178.345 176.600 -0.787 0.000 1.048 131 K CA 1.848 57.683 56.287 -0.753 0.000 0.927 131 K CB -0.422 31.635 32.500 -0.738 0.000 0.712 131 K HN 0.371 nan 8.250 nan 0.000 0.441 132 C N 0.609 119.659 119.300 -0.417 0.000 2.413 132 C HA -0.127 4.332 4.460 -0.001 0.000 0.276 132 C C 2.536 177.429 174.990 -0.162 0.000 1.236 132 C CA 0.339 59.234 59.018 -0.204 0.000 1.735 132 C CB -0.830 26.846 27.740 -0.106 0.000 2.031 132 C HN 0.473 nan 8.230 nan 0.000 0.474 133 L N 1.023 122.133 121.223 -0.189 0.000 2.017 133 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 133 L C 2.494 179.288 176.870 -0.127 0.000 1.073 133 L CA 1.895 56.656 54.840 -0.132 0.000 0.745 133 L CB -0.831 41.147 42.059 -0.136 0.000 0.894 133 L HN 0.206 nan 8.230 nan 0.000 0.432 134 V N -0.504 119.254 119.914 -0.260 0.000 2.295 134 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 134 V C 2.436 178.459 176.094 -0.118 0.000 1.049 134 V CA 1.758 63.892 62.300 -0.276 0.000 1.024 134 V CB -0.827 30.583 31.823 -0.689 0.000 0.648 134 V HN 0.329 nan 8.190 nan 0.000 0.447 135 F N 0.828 120.668 119.950 -0.183 0.000 2.126 135 F HA -0.145 4.381 4.527 -0.002 0.000 0.299 135 F C 2.726 178.452 175.800 -0.123 0.000 1.096 135 F CA 1.435 59.346 58.000 -0.148 0.000 1.255 135 F CB -1.422 37.538 39.000 -0.066 0.000 0.997 135 F HN 0.103 nan 8.300 nan 0.000 0.479 136 S N 0.344 116.101 115.700 0.096 0.000 2.368 136 S HA -0.126 4.344 4.470 -0.001 0.000 0.225 136 S C 2.276 176.879 174.600 0.005 0.000 1.030 136 S CA 0.902 59.123 58.200 0.035 0.000 0.999 136 S CB -0.501 62.703 63.200 0.007 0.000 0.844 136 S HN 0.249 nan 8.310 nan 0.000 0.459 137 L N 1.004 122.217 121.223 -0.017 0.000 1.994 137 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 137 L C 2.243 179.102 176.870 -0.018 0.000 1.071 137 L CA 0.914 55.735 54.840 -0.033 0.000 0.745 137 L CB -0.548 41.489 42.059 -0.036 0.000 0.892 137 L HN 0.289 nan 8.230 nan 0.000 0.431 138 I N 0.076 120.620 120.570 -0.043 0.000 2.202 138 I HA -0.161 4.009 4.170 -0.001 0.000 0.242 138 I C 2.695 178.887 176.117 0.125 0.000 1.091 138 I CA 1.710 63.037 61.300 0.045 0.000 1.368 138 I CB -2.024 35.781 38.000 -0.325 0.000 1.058 138 I HN 0.252 nan 8.210 nan 0.000 0.410 139 G N 1.242 110.056 108.800 0.024 0.000 2.491 139 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.218 139 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.218 139 G C 1.806 176.727 174.900 0.035 0.000 1.180 139 G CA 0.675 45.789 45.100 0.024 0.000 0.774 139 G HN 0.332 nan 8.290 nan 0.000 0.562 140 L N -0.842 120.394 121.223 0.022 0.000 2.131 140 L HA 0.046 4.386 4.340 -0.001 0.000 0.206 140 L C 2.614 179.478 176.870 -0.009 0.000 1.087 140 L CA 1.162 56.005 54.840 0.005 0.000 0.767 140 L CB -0.487 41.572 42.059 -0.000 0.000 0.917 140 L HN 0.286 nan 8.230 nan 0.000 0.441 141 H N -0.072 118.900 119.070 -0.163 0.000 2.389 141 H HA -0.124 4.431 4.556 -0.001 0.000 0.299 141 H C 1.566 176.608 175.328 -0.477 0.000 1.081 141 H CA 1.747 57.586 56.048 -0.348 0.000 1.345 141 H CB 0.122 29.585 29.762 -0.498 0.000 1.393 141 H HN 0.178 nan 8.280 nan 0.000 0.520 142 F N 0.078 120.001 119.950 -0.045 0.000 2.721 142 F HA 0.249 4.776 4.527 -0.001 0.000 0.301 142 F C 0.585 176.337 175.800 -0.080 0.000 1.096 142 F CA -0.127 57.810 58.000 -0.106 0.000 1.308 142 F CB 0.498 39.469 39.000 -0.048 0.000 1.086 142 F HN -0.144 nan 8.300 nan 0.000 0.587 143 K N 1.714 122.149 120.400 0.057 0.000 3.150 143 K HA -0.190 4.130 4.320 -0.001 0.000 0.267 143 K C -0.392 176.232 176.600 0.041 0.000 1.028 143 K CA 0.745 57.048 56.287 0.026 0.000 0.753 143 K CB -2.263 30.235 32.500 -0.003 0.000 1.288 143 K HN 0.610 nan 8.250 nan 0.000 0.473 144 I N -3.763 116.841 120.570 0.057 0.000 2.969 144 I HA 0.453 4.623 4.170 -0.001 0.000 0.307 144 I C 0.074 176.183 176.117 -0.013 0.000 1.149 144 I CA -1.376 59.937 61.300 0.021 0.000 1.008 144 I CB 2.252 40.267 38.000 0.027 0.000 1.232 144 I HN -0.034 nan 8.210 nan 0.000 0.435 145 K N 4.006 124.380 120.400 -0.044 0.000 2.350 145 K HA 0.332 4.651 4.320 -0.001 0.000 0.279 145 K C -1.778 174.758 176.600 -0.107 0.000 1.027 145 K CA -1.298 54.938 56.287 -0.084 0.000 0.969 145 K CB 1.040 33.485 32.500 -0.091 0.000 0.954 145 K HN 0.494 nan 8.250 nan 0.000 0.474 146 P HA -0.064 nan 4.420 nan 0.000 0.239 146 P C 0.939 178.107 177.300 -0.220 0.000 1.188 146 P CA -0.016 62.965 63.100 -0.197 0.000 0.794 146 P CB 0.080 31.592 31.700 -0.314 0.000 0.937 147 I N 0.000 120.362 120.570 -0.346 0.000 2.984 147 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 147 I CA 0.000 61.112 61.300 -0.313 0.000 1.566 147 I CB 0.000 37.886 38.000 -0.191 0.000 1.214 147 I HN 0.000 nan 8.210 nan 0.000 0.494