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 1wsh_1_D DATA FIRST_RESID 2 DATA SEQUENCE LKQVEIFTDG SCLGNPGPGG YGAILRYRGR EKTFSAGYTR TTNNRMALMA DATA SEQUENCE AIVALEALKE HCEVILSTDS QYVRQGITQW IHNWKARGWK TADKKPVKNV DATA SEQUENCE DLWQRLDAAL GQHQIKWEWV XXXXXHPENE RCDELARAAA MNPTLEDTGY DATA SEQUENCE QVEV 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 0.000 176.886 176.870 0.026 0.000 1.165 2 L CA 0.000 54.857 54.840 0.028 0.000 0.813 2 L CB 0.000 42.077 42.059 0.030 0.000 0.961 3 K N 2.656 123.063 120.400 0.010 0.000 2.453 3 K HA -0.016 4.305 4.320 0.000 0.000 0.280 3 K C -0.113 176.475 176.600 -0.019 0.000 1.045 3 K CA 0.245 56.519 56.287 -0.021 0.000 1.059 3 K CB 0.500 32.916 32.500 -0.141 0.000 0.901 3 K HN -0.015 nan 8.250 nan 0.000 0.475 4 Q N 4.060 123.892 119.800 0.053 0.000 2.257 4 Q HA 0.291 4.631 4.340 0.000 0.000 0.255 4 Q C -1.358 174.688 176.000 0.076 0.000 0.920 4 Q CA -0.575 55.252 55.803 0.041 0.000 0.927 4 Q CB 1.480 30.251 28.738 0.056 0.000 1.229 4 Q HN 0.464 nan 8.270 nan 0.000 0.433 5 V N 2.899 122.803 119.914 -0.017 0.000 3.078 5 V HA 0.467 4.588 4.120 0.000 0.000 0.311 5 V C -0.960 175.077 176.094 -0.094 0.000 1.138 5 V CA -0.910 61.382 62.300 -0.012 0.000 1.007 5 V CB 2.478 34.246 31.823 -0.091 0.000 1.045 5 V HN 0.775 nan 8.190 nan 0.000 0.432 6 E N 2.332 122.479 120.200 -0.088 0.000 2.187 6 E HA 0.699 5.049 4.350 0.000 0.000 0.268 6 E C -1.451 174.944 176.600 -0.341 0.000 0.896 6 E CA -0.526 55.724 56.400 -0.250 0.000 0.766 6 E CB 2.797 32.403 29.700 -0.157 0.000 1.142 6 E HN 0.479 nan 8.360 nan 0.000 0.408 7 I N 3.029 123.265 120.570 -0.557 0.000 2.498 7 I HA 0.397 4.568 4.170 0.000 0.000 0.290 7 I C -1.125 174.603 176.117 -0.647 0.000 1.032 7 I CA -0.769 60.278 61.300 -0.421 0.000 1.073 7 I CB 1.095 38.931 38.000 -0.273 0.000 1.251 7 I HN 0.397 nan 8.210 nan 0.000 0.426 8 F N 3.171 123.143 119.950 0.037 0.000 2.520 8 F HA 0.667 5.195 4.527 0.000 0.000 0.322 8 F C 0.394 176.246 175.800 0.087 0.000 1.103 8 F CA -0.587 57.448 58.000 0.058 0.000 0.926 8 F CB 2.326 41.368 39.000 0.070 0.000 1.154 8 F HN 0.361 nan 8.300 nan 0.000 0.453 9 T N -1.041 113.661 114.554 0.246 0.000 2.883 9 T HA 0.735 5.086 4.350 0.000 0.000 0.301 9 T C -1.858 172.964 174.700 0.203 0.000 1.158 9 T CA -0.670 61.553 62.100 0.206 0.000 1.007 9 T CB 2.615 71.572 68.868 0.148 0.000 1.186 9 T HN 0.524 nan 8.240 nan 0.000 0.499 10 D N -0.878 119.638 120.400 0.193 0.000 2.745 10 D HA 0.555 5.195 4.640 0.000 0.000 0.221 10 D C -0.596 175.806 176.300 0.170 0.000 1.237 10 D CA -0.097 54.004 54.000 0.168 0.000 0.781 10 D CB 1.938 42.827 40.800 0.149 0.000 1.575 10 D HN 1.039 nan 8.370 nan 0.000 0.482 11 G N 0.263 109.145 108.800 0.137 0.000 2.453 11 G HA2 0.607 4.567 3.960 0.000 0.000 0.323 11 G HA3 0.607 4.567 3.960 0.000 0.000 0.323 11 G C -1.156 173.795 174.900 0.085 0.000 1.198 11 G CA -0.506 44.668 45.100 0.124 0.000 0.959 11 G HN 0.314 nan 8.290 nan 0.000 0.482 12 S N -1.220 114.521 115.700 0.070 0.000 2.541 12 S HA 0.657 5.127 4.470 0.000 0.000 0.271 12 S C -1.427 173.187 174.600 0.023 0.000 1.133 12 S CA -0.579 57.647 58.200 0.043 0.000 0.876 12 S CB 1.530 64.757 63.200 0.045 0.000 1.105 12 S HN 1.209 nan 8.310 nan 0.000 0.470 13 C N 4.772 124.076 119.300 0.006 0.000 2.891 13 C HA 0.500 4.960 4.460 0.000 0.000 0.342 13 C C 0.680 175.665 174.990 -0.008 0.000 1.126 13 C CA -0.587 58.424 59.018 -0.011 0.000 1.322 13 C CB 0.471 28.183 27.740 -0.047 0.000 1.763 13 C HN 1.018 nan 8.230 nan 0.000 0.491 14 L N 3.727 124.947 121.223 -0.005 0.000 2.558 14 L HA 0.359 4.700 4.340 0.000 0.000 0.225 14 L C 1.303 178.170 176.870 -0.005 0.000 1.128 14 L CA 1.054 55.894 54.840 -0.001 0.000 0.868 14 L CB -0.354 41.707 42.059 0.003 0.000 1.006 14 L HN 0.877 nan 8.230 nan 0.000 0.454 15 G N -1.111 107.680 108.800 -0.015 0.000 2.749 15 G HA2 0.305 4.265 3.960 0.000 0.000 0.300 15 G HA3 0.305 4.265 3.960 0.000 0.000 0.300 15 G C -1.614 173.266 174.900 -0.034 0.000 1.352 15 G CA -0.394 44.697 45.100 -0.015 0.000 0.789 15 G HN -0.084 nan 8.290 nan 0.000 0.509 16 N N 1.001 119.687 118.700 -0.024 0.000 2.716 16 N HA 0.384 5.125 4.740 0.000 0.000 0.245 16 N C -2.428 173.083 175.510 0.001 0.000 1.495 16 N CA -0.923 52.105 53.050 -0.037 0.000 0.759 16 N CB 1.322 39.794 38.487 -0.026 0.000 1.261 16 N HN 0.501 nan 8.380 nan 0.000 0.515 17 P HA 0.788 nan 4.420 nan 0.000 0.280 17 P C -0.086 177.202 177.300 -0.020 0.000 1.272 17 P CA -0.333 62.734 63.100 -0.054 0.000 0.819 17 P CB 1.833 33.523 31.700 -0.017 0.000 1.122 18 G N -0.714 108.059 108.800 -0.045 0.000 2.430 18 G HA2 0.435 4.395 3.960 0.000 0.000 0.300 18 G HA3 0.435 4.395 3.960 0.000 0.000 0.300 18 G C -3.414 171.481 174.900 -0.007 0.000 1.330 18 G CA -0.910 44.185 45.100 -0.009 0.000 0.813 18 G HN 0.256 nan 8.290 nan 0.000 0.487 19 P HA 0.455 nan 4.420 nan 0.000 0.268 19 P C 0.325 177.639 177.300 0.023 0.000 1.204 19 P CA 0.654 63.770 63.100 0.027 0.000 0.768 19 P CB 1.367 33.079 31.700 0.020 0.000 0.842 20 G N 0.776 109.609 108.800 0.054 0.000 2.649 20 G HA2 0.725 4.685 3.960 0.000 0.000 0.290 20 G HA3 0.725 4.685 3.960 0.000 0.000 0.290 20 G C -1.315 173.654 174.900 0.114 0.000 1.426 20 G CA -0.600 44.533 45.100 0.055 0.000 0.794 20 G HN 0.662 nan 8.290 nan 0.000 0.483 21 G N -1.697 107.165 108.800 0.102 0.000 2.623 21 G HA2 0.733 4.693 3.960 0.000 0.000 0.290 21 G HA3 0.733 4.693 3.960 0.000 0.000 0.290 21 G C -1.587 173.394 174.900 0.134 0.000 1.437 21 G CA -0.378 44.784 45.100 0.104 0.000 0.798 21 G HN 1.457 nan 8.290 nan 0.000 0.488 22 Y N -1.307 119.077 120.300 0.139 0.000 2.598 22 Y HA 0.886 5.436 4.550 0.000 0.000 0.340 22 Y C 0.138 176.110 175.900 0.119 0.000 1.038 22 Y CA -1.617 56.549 58.100 0.111 0.000 1.100 22 Y CB 1.970 40.494 38.460 0.106 0.000 1.281 22 Y HN 0.925 nan 8.280 nan 0.000 0.488 23 G N 0.157 109.175 108.800 0.362 0.000 2.682 23 G HA2 0.777 4.737 3.960 0.000 0.000 0.300 23 G HA3 0.777 4.737 3.960 0.000 0.000 0.300 23 G C -2.040 173.065 174.900 0.341 0.000 1.391 23 G CA -0.604 44.664 45.100 0.280 0.000 0.990 23 G HN 1.266 nan 8.290 nan 0.000 0.501 24 A N 1.207 124.245 122.820 0.363 0.000 2.566 24 A HA 0.794 5.115 4.320 0.000 0.000 0.297 24 A C -1.308 176.508 177.584 0.386 0.000 1.059 24 A CA -0.530 51.719 52.037 0.353 0.000 0.691 24 A CB 1.207 20.399 19.000 0.320 0.000 1.282 24 A HN 0.750 nan 8.150 nan 0.000 0.401 25 I N 1.934 122.717 120.570 0.354 0.000 2.436 25 I HA 0.446 4.616 4.170 0.000 0.000 0.289 25 I C -1.156 175.165 176.117 0.340 0.000 1.010 25 I CA -0.775 60.722 61.300 0.328 0.000 1.098 25 I CB 1.922 40.103 38.000 0.300 0.000 1.266 25 I HN 0.575 nan 8.210 nan 0.000 0.434 26 L N 8.235 129.640 121.223 0.304 0.000 2.325 26 L HA 0.600 4.941 4.340 0.000 0.000 0.281 26 L C -0.457 176.527 176.870 0.190 0.000 1.004 26 L CA -0.122 54.858 54.840 0.234 0.000 0.823 26 L CB 0.905 43.164 42.059 0.332 0.000 1.236 26 L HN 0.686 nan 8.230 nan 0.000 0.415 27 R N 4.030 124.634 120.500 0.172 0.000 2.621 27 R HA 0.488 4.828 4.340 0.000 0.000 0.292 27 R C -1.938 174.481 176.300 0.198 0.000 0.969 27 R CA -0.788 55.417 56.100 0.176 0.000 0.887 27 R CB 1.433 31.846 30.300 0.188 0.000 1.180 27 R HN 0.710 nan 8.270 nan 0.000 0.450 28 Y N 4.400 124.720 120.300 0.033 0.000 2.332 28 Y HA 0.236 4.786 4.550 0.000 0.000 0.326 28 Y C -0.197 175.714 175.900 0.018 0.000 0.978 28 Y CA -1.200 56.909 58.100 0.015 0.000 1.205 28 Y CB 1.216 39.681 38.460 0.009 0.000 1.131 28 Y HN 0.885 nan 8.280 nan 0.000 0.462 29 R N 4.314 124.684 120.500 -0.216 0.000 2.403 29 R HA -0.239 4.101 4.340 0.000 0.000 0.234 29 R C 0.604 176.786 176.300 -0.196 0.000 0.807 29 R CA 1.184 57.126 56.100 -0.264 0.000 0.615 29 R CB -2.199 27.839 30.300 -0.436 0.000 1.559 29 R HN 1.340 nan 8.270 nan 0.000 0.538 30 G N 1.239 109.992 108.800 -0.078 0.000 4.391 30 G HA2 -0.357 3.604 3.960 0.000 0.000 0.210 30 G HA3 -0.357 3.604 3.960 0.000 0.000 0.210 30 G C -0.014 174.878 174.900 -0.014 0.000 1.547 30 G CA 0.002 45.072 45.100 -0.049 0.000 1.103 30 G HN 0.623 nan 8.290 nan 0.000 0.637 31 R N 2.351 122.844 120.500 -0.013 0.000 2.623 31 R HA 0.546 4.886 4.340 0.000 0.000 0.271 31 R C 0.249 176.583 176.300 0.057 0.000 1.043 31 R CA 0.673 56.787 56.100 0.024 0.000 1.083 31 R CB 0.403 30.729 30.300 0.044 0.000 0.974 31 R HN 0.592 nan 8.270 nan 0.000 0.436 32 E N 1.762 121.986 120.200 0.040 0.000 2.277 32 E HA 0.353 4.703 4.350 0.000 0.000 0.266 32 E C -0.818 175.785 176.600 0.006 0.000 0.901 32 E CA -0.939 55.489 56.400 0.047 0.000 0.782 32 E CB 2.308 32.029 29.700 0.035 0.000 1.228 32 E HN 0.295 nan 8.360 nan 0.000 0.424 33 K N 1.240 121.637 120.400 -0.006 0.000 2.471 33 K HA 0.405 4.725 4.320 0.000 0.000 0.252 33 K C -1.099 175.335 176.600 -0.277 0.000 0.938 33 K CA -0.494 55.695 56.287 -0.163 0.000 0.796 33 K CB 2.287 34.720 32.500 -0.110 0.000 1.161 33 K HN 0.324 nan 8.250 nan 0.000 0.425 34 T N 2.423 116.720 114.554 -0.428 0.000 2.888 34 T HA 0.616 4.966 4.350 0.000 0.000 0.284 34 T C -0.977 173.364 174.700 -0.599 0.000 1.017 34 T CA -0.444 61.469 62.100 -0.313 0.000 1.022 34 T CB 0.437 69.228 68.868 -0.128 0.000 1.013 34 T HN 0.244 nan 8.240 nan 0.000 0.465 35 F N 1.451 121.471 119.950 0.117 0.000 2.569 35 F HA 0.665 5.192 4.527 0.000 0.000 0.312 35 F C 0.268 176.172 175.800 0.173 0.000 1.109 35 F CA -0.708 57.395 58.000 0.172 0.000 0.919 35 F CB 2.236 41.383 39.000 0.245 0.000 1.211 35 F HN 0.634 nan 8.300 nan 0.000 0.446 36 S N 1.599 117.411 115.700 0.185 0.000 2.565 36 S HA 0.946 5.416 4.470 0.000 0.000 0.274 36 S C -1.543 172.782 174.600 -0.458 0.000 1.144 36 S CA -0.578 57.472 58.200 -0.250 0.000 0.849 36 S CB 1.631 64.759 63.200 -0.119 0.000 1.103 36 S HN 1.544 nan 8.310 nan 0.000 0.455 37 A N 0.699 123.011 122.820 -0.847 0.000 2.594 37 A HA 0.901 5.221 4.320 0.000 0.000 0.296 37 A C -0.194 177.130 177.584 -0.433 0.000 1.061 37 A CA -0.333 51.386 52.037 -0.531 0.000 0.689 37 A CB 0.996 19.772 19.000 -0.373 0.000 1.280 37 A HN 1.945 nan 8.150 nan 0.000 0.406 38 G N -0.002 108.581 108.800 -0.362 0.000 2.416 38 G HA2 0.628 4.588 3.960 0.000 0.000 0.329 38 G HA3 0.628 4.588 3.960 0.000 0.000 0.329 38 G C -1.431 173.248 174.900 -0.369 0.000 1.173 38 G CA -0.366 44.606 45.100 -0.213 0.000 0.929 38 G HN 0.509 nan 8.290 nan 0.000 0.475 39 Y N 0.058 120.346 120.300 -0.021 0.000 2.446 39 Y HA 0.346 4.896 4.550 0.000 0.000 0.345 39 Y C 1.777 177.676 175.900 -0.002 0.000 0.984 39 Y CA -0.450 57.651 58.100 0.002 0.000 1.058 39 Y CB 2.457 40.928 38.460 0.019 0.000 1.220 39 Y HN 0.664 nan 8.280 nan 0.000 0.455 40 T N -1.231 113.403 114.554 0.134 0.000 2.867 40 T HA -0.053 4.297 4.350 0.000 0.000 0.268 40 T C 0.652 175.405 174.700 0.088 0.000 1.057 40 T CA 0.818 62.968 62.100 0.083 0.000 1.136 40 T CB 0.070 68.975 68.868 0.061 0.000 0.874 40 T HN 0.548 nan 8.240 nan 0.000 0.466 41 R N 0.080 120.650 120.500 0.117 0.000 2.569 41 R HA 0.519 4.859 4.340 0.000 0.000 0.293 41 R C -1.207 175.111 176.300 0.031 0.000 1.186 41 R CA -0.203 55.953 56.100 0.093 0.000 0.956 41 R CB 1.702 32.092 30.300 0.151 0.000 1.196 41 R HN 0.200 nan 8.270 nan 0.000 0.444 42 T N 0.730 115.192 114.554 -0.153 0.000 2.612 42 T HA 0.547 4.898 4.350 0.000 0.000 0.296 42 T C -1.299 173.099 174.700 -0.504 0.000 1.148 42 T CA -0.006 61.837 62.100 -0.429 0.000 1.077 42 T CB 1.429 70.149 68.868 -0.246 0.000 1.591 42 T HN 0.625 nan 8.240 nan 0.000 0.479 43 T N -0.420 113.848 114.554 -0.476 0.000 2.901 43 T HA 0.453 4.803 4.350 0.000 0.000 0.293 43 T C 0.743 175.308 174.700 -0.226 0.000 1.084 43 T CA -0.566 61.327 62.100 -0.345 0.000 1.008 43 T CB 1.596 70.230 68.868 -0.389 0.000 1.170 43 T HN 0.524 nan 8.240 nan 0.000 0.509 44 N N 0.907 119.508 118.700 -0.165 0.000 2.120 44 N HA -0.119 4.622 4.740 0.000 0.000 0.188 44 N C 1.602 177.028 175.510 -0.140 0.000 1.024 44 N CA 2.050 55.036 53.050 -0.107 0.000 0.852 44 N CB -0.458 37.989 38.487 -0.067 0.000 1.003 44 N HN 0.697 nan 8.380 nan 0.000 0.424 45 N N -0.430 118.109 118.700 -0.268 0.000 2.069 45 N HA -0.125 4.616 4.740 0.000 0.000 0.191 45 N C 1.654 176.997 175.510 -0.279 0.000 1.031 45 N CA 0.904 53.679 53.050 -0.457 0.000 0.852 45 N CB -0.059 37.787 38.487 -1.069 0.000 1.018 45 N HN 0.260 nan 8.380 nan 0.000 0.423 46 R N 0.200 120.540 120.500 -0.266 0.000 2.092 46 R HA 0.033 4.373 4.340 0.000 0.000 0.231 46 R C 2.117 178.311 176.300 -0.178 0.000 1.119 46 R CA 0.978 56.947 56.100 -0.219 0.000 0.970 46 R CB -0.091 30.061 30.300 -0.247 0.000 0.864 46 R HN 0.248 nan 8.270 nan 0.000 0.440 47 M N 0.089 119.612 119.600 -0.129 0.000 2.175 47 M HA -0.054 4.426 4.480 0.000 0.000 0.264 47 M C 2.402 178.714 176.300 0.019 0.000 1.063 47 M CA 1.342 56.631 55.300 -0.017 0.000 1.119 47 M CB -0.891 31.735 32.600 0.044 0.000 1.377 47 M HN 0.172 nan 8.290 nan 0.000 0.415 48 A N 0.319 123.144 122.820 0.007 0.000 1.902 48 A HA -0.118 4.202 4.320 0.000 0.000 0.217 48 A C 2.314 179.903 177.584 0.008 0.000 1.181 48 A CA 1.270 53.341 52.037 0.057 0.000 0.623 48 A CB -0.826 18.239 19.000 0.109 0.000 0.818 48 A HN 0.458 nan 8.150 nan 0.000 0.443 49 L N -1.948 119.226 121.223 -0.082 0.000 2.056 49 L HA -0.158 4.183 4.340 0.000 0.000 0.207 49 L C 2.731 179.485 176.870 -0.194 0.000 1.078 49 L CA 1.541 56.267 54.840 -0.191 0.000 0.749 49 L CB -0.394 41.448 42.059 -0.362 0.000 0.901 49 L HN 0.426 nan 8.230 nan 0.000 0.433 50 M N 0.149 119.613 119.600 -0.226 0.000 2.108 50 M HA -0.179 4.302 4.480 0.000 0.000 0.261 50 M C 2.297 178.279 176.300 -0.530 0.000 1.066 50 M CA 2.045 57.126 55.300 -0.365 0.000 1.107 50 M CB -0.511 31.874 32.600 -0.358 0.000 1.356 50 M HN 0.212 nan 8.290 nan 0.000 0.406 51 A N -0.481 122.136 122.820 -0.338 0.000 1.908 51 A HA -0.048 4.272 4.320 0.000 0.000 0.218 51 A C 2.352 179.840 177.584 -0.159 0.000 1.181 51 A CA 2.310 54.222 52.037 -0.208 0.000 0.627 51 A CB -1.419 17.636 19.000 0.093 0.000 0.818 51 A HN 0.627 nan 8.150 nan 0.000 0.445 52 A N -0.293 122.474 122.820 -0.089 0.000 1.872 52 A HA 0.004 4.324 4.320 0.000 0.000 0.214 52 A C 2.129 179.636 177.584 -0.128 0.000 1.187 52 A CA 1.337 53.342 52.037 -0.053 0.000 0.614 52 A CB -0.581 18.471 19.000 0.088 0.000 0.826 52 A HN 0.478 nan 8.150 nan 0.000 0.442 53 I N -0.317 120.161 120.570 -0.154 0.000 2.127 53 I HA -0.257 3.913 4.170 0.000 0.000 0.241 53 I C 2.384 178.364 176.117 -0.228 0.000 1.075 53 I CA 1.440 62.644 61.300 -0.160 0.000 1.334 53 I CB -0.394 37.503 38.000 -0.172 0.000 1.040 53 I HN 0.159 nan 8.210 nan 0.000 0.405 54 V N 0.946 120.656 119.914 -0.340 0.000 2.343 54 V HA -0.314 3.807 4.120 0.000 0.000 0.247 54 V C 2.679 178.425 176.094 -0.580 0.000 1.051 54 V CA 2.052 64.107 62.300 -0.408 0.000 1.036 54 V CB -1.062 30.485 31.823 -0.461 0.000 0.654 54 V HN 0.516 nan 8.190 nan 0.000 0.451 55 A N -0.218 122.271 122.820 -0.552 0.000 1.877 55 A HA -0.157 4.163 4.320 0.000 0.000 0.216 55 A C 2.213 179.570 177.584 -0.379 0.000 1.186 55 A CA 1.862 53.546 52.037 -0.588 0.000 0.620 55 A CB -0.574 18.268 19.000 -0.264 0.000 0.822 55 A HN 0.494 nan 8.150 nan 0.000 0.443 56 L N -0.602 120.467 121.223 -0.258 0.000 2.046 56 L HA -0.198 4.142 4.340 0.000 0.000 0.208 56 L C 2.436 179.252 176.870 -0.089 0.000 1.077 56 L CA 1.606 56.343 54.840 -0.171 0.000 0.747 56 L CB -0.597 41.415 42.059 -0.078 0.000 0.896 56 L HN 0.460 nan 8.230 nan 0.000 0.432 57 E N 0.027 120.155 120.200 -0.120 0.000 2.409 57 E HA -0.134 4.217 4.350 0.000 0.000 0.198 57 E C 2.091 178.641 176.600 -0.083 0.000 1.024 57 E CA 0.711 57.066 56.400 -0.074 0.000 0.861 57 E CB -0.047 29.600 29.700 -0.089 0.000 0.788 57 E HN 0.495 nan 8.360 nan 0.000 0.521 58 A N 0.909 123.633 122.820 -0.161 0.000 2.119 58 A HA 0.018 4.339 4.320 0.000 0.000 0.216 58 A C 1.094 178.666 177.584 -0.019 0.000 1.152 58 A CA 0.144 52.132 52.037 -0.082 0.000 0.708 58 A CB -0.159 18.763 19.000 -0.129 0.000 0.805 58 A HN 0.085 nan 8.150 nan 0.000 0.460 59 L N 0.242 121.436 121.223 -0.047 0.000 2.410 59 L HA 0.117 4.457 4.340 0.000 0.000 0.273 59 L C 0.808 177.682 176.870 0.007 0.000 1.152 59 L CA -0.059 54.757 54.840 -0.040 0.000 0.855 59 L CB 0.741 42.723 42.059 -0.129 0.000 1.129 59 L HN 0.219 nan 8.230 nan 0.000 0.463 60 K N 2.849 123.234 120.400 -0.024 0.000 2.397 60 K HA 0.138 4.458 4.320 0.000 0.000 0.202 60 K C -0.305 176.248 176.600 -0.077 0.000 1.022 60 K CA -0.002 56.261 56.287 -0.040 0.000 1.141 60 K CB 0.361 32.840 32.500 -0.034 0.000 0.857 60 K HN 0.686 nan 8.250 nan 0.000 0.514 61 E N -0.744 119.415 120.200 -0.068 0.000 2.423 61 E HA 0.182 4.533 4.350 0.000 0.000 0.280 61 E C -1.324 175.256 176.600 -0.033 0.000 1.030 61 E CA -0.949 55.370 56.400 -0.135 0.000 0.812 61 E CB 0.498 30.144 29.700 -0.091 0.000 1.313 61 E HN 0.088 nan 8.360 nan 0.000 0.456 62 H N -0.392 118.706 119.070 0.048 0.000 3.004 62 H HA 0.283 4.840 4.556 0.000 0.000 0.316 62 H C -0.528 174.886 175.328 0.143 0.000 1.014 62 H CA 0.189 56.288 56.048 0.085 0.000 1.454 62 H CB 0.464 30.221 29.762 -0.008 0.000 1.472 62 H HN 0.384 nan 8.280 nan 0.000 0.571 63 C N 2.363 121.917 119.300 0.423 0.000 2.971 63 C HA 0.287 4.747 4.460 0.000 0.000 0.310 63 C C 0.122 175.143 174.990 0.053 0.000 1.285 63 C CA -0.877 58.201 59.018 0.100 0.000 1.593 63 C CB 1.790 29.455 27.740 -0.125 0.000 2.076 63 C HN 0.824 nan 8.230 nan 0.000 0.472 64 E N 1.009 121.196 120.200 -0.022 0.000 2.115 64 E HA 0.564 4.914 4.350 0.000 0.000 0.282 64 E C -1.459 175.074 176.600 -0.113 0.000 0.987 64 E CA -0.101 56.271 56.400 -0.046 0.000 0.797 64 E CB 0.788 30.470 29.700 -0.031 0.000 1.086 64 E HN 0.497 nan 8.360 nan 0.000 0.397 65 V N 6.089 125.902 119.914 -0.169 0.000 2.495 65 V HA 0.308 4.428 4.120 0.000 0.000 0.298 65 V C -0.159 175.758 176.094 -0.295 0.000 1.031 65 V CA -0.922 61.226 62.300 -0.254 0.000 0.871 65 V CB 1.571 33.188 31.823 -0.344 0.000 0.988 65 V HN 0.680 nan 8.190 nan 0.000 0.432 66 I N 5.760 126.157 120.570 -0.289 0.000 2.287 66 I HA 0.342 4.512 4.170 0.000 0.000 0.290 66 I C -0.147 175.715 176.117 -0.426 0.000 1.069 66 I CA -0.181 60.934 61.300 -0.310 0.000 1.237 66 I CB 1.054 38.919 38.000 -0.225 0.000 1.418 66 I HN 0.440 nan 8.210 nan 0.000 0.481 67 L N 5.210 126.130 121.223 -0.504 0.000 2.255 67 L HA 0.279 4.619 4.340 0.000 0.000 0.289 67 L C 0.415 177.080 176.870 -0.341 0.000 1.046 67 L CA -0.112 54.413 54.840 -0.525 0.000 0.816 67 L CB 1.241 42.787 42.059 -0.855 0.000 1.197 67 L HN 0.550 nan 8.230 nan 0.000 0.427 68 S N 3.030 118.567 115.700 -0.271 0.000 2.442 68 S HA 0.616 5.087 4.470 0.000 0.000 0.297 68 S C -0.443 174.230 174.600 0.120 0.000 1.131 68 S CA -0.262 57.906 58.200 -0.054 0.000 1.092 68 S CB 1.157 64.387 63.200 0.049 0.000 0.998 68 S HN 0.675 nan 8.310 nan 0.000 0.478 69 T N 2.117 116.792 114.554 0.202 0.000 2.932 69 T HA 0.361 4.712 4.350 0.000 0.000 0.318 69 T C -0.858 174.014 174.700 0.287 0.000 1.265 69 T CA -0.663 61.602 62.100 0.275 0.000 1.036 69 T CB 1.252 70.345 68.868 0.375 0.000 1.209 69 T HN 0.712 nan 8.240 nan 0.000 0.484 70 D N 1.567 122.092 120.400 0.208 0.000 2.395 70 D HA 0.123 4.764 4.640 0.000 0.000 0.213 70 D C 0.595 176.985 176.300 0.150 0.000 1.110 70 D CA -0.264 53.832 54.000 0.159 0.000 0.835 70 D CB 0.330 41.184 40.800 0.091 0.000 0.965 70 D HN 0.324 nan 8.370 nan 0.000 0.505 71 S N 0.983 116.795 115.700 0.186 0.000 2.481 71 S HA -0.039 4.431 4.470 0.000 0.000 0.282 71 S C 1.144 175.805 174.600 0.101 0.000 1.243 71 S CA -0.307 57.987 58.200 0.158 0.000 1.078 71 S CB 1.341 64.658 63.200 0.195 0.000 0.916 71 S HN 0.248 nan 8.310 nan 0.000 0.495 72 Q N 4.345 124.189 119.800 0.074 0.000 2.119 72 Q HA -0.159 4.182 4.340 0.000 0.000 0.201 72 Q C 1.329 177.344 176.000 0.026 0.000 0.972 72 Q CA 1.440 57.242 55.803 -0.002 0.000 0.847 72 Q CB -0.228 28.522 28.738 0.021 0.000 0.903 72 Q HN 1.000 nan 8.270 nan 0.000 0.433 73 Y N 0.344 120.662 120.300 0.031 0.000 2.145 73 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 73 Y C 1.946 177.962 175.900 0.194 0.000 1.145 73 Y CA 1.672 59.848 58.100 0.128 0.000 1.148 73 Y CB -0.298 38.255 38.460 0.155 0.000 0.981 73 Y HN -0.050 nan 8.280 nan 0.000 0.507 74 V N 0.932 120.926 119.914 0.134 0.000 2.358 74 V HA -0.268 3.853 4.120 0.000 0.000 0.246 74 V C 2.525 178.520 176.094 -0.165 0.000 1.047 74 V CA 2.173 64.529 62.300 0.093 0.000 1.035 74 V CB -0.784 31.132 31.823 0.155 0.000 0.658 74 V HN 0.340 nan 8.190 nan 0.000 0.452 75 R N -0.029 120.204 120.500 -0.445 0.000 2.083 75 R HA -0.220 4.120 4.340 0.000 0.000 0.237 75 R C 2.416 178.193 176.300 -0.871 0.000 1.137 75 R CA 2.046 57.403 56.100 -1.238 0.000 0.951 75 R CB -0.244 29.262 30.300 -1.324 0.000 0.851 75 R HN 0.592 nan 8.270 nan 0.000 0.434 76 Q N -0.905 118.550 119.800 -0.575 0.000 2.084 76 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 76 Q C 2.119 177.701 176.000 -0.696 0.000 0.978 76 Q CA 1.433 56.872 55.803 -0.606 0.000 0.844 76 Q CB -0.200 28.272 28.738 -0.443 0.000 0.898 76 Q HN 0.576 nan 8.270 nan 0.000 0.426 77 G N 1.202 109.733 108.800 -0.447 0.000 2.421 77 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 77 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 77 G C 1.400 175.946 174.900 -0.591 0.000 1.171 77 G CA 0.564 45.358 45.100 -0.510 0.000 0.775 77 G HN 0.144 nan 8.290 nan 0.000 0.543 78 I N 1.951 122.310 120.570 -0.352 0.000 2.163 78 I HA -0.110 4.061 4.170 0.000 0.000 0.240 78 I C 3.086 178.989 176.117 -0.357 0.000 1.081 78 I CA 2.006 63.133 61.300 -0.288 0.000 1.353 78 I CB -1.540 36.236 38.000 -0.372 0.000 1.054 78 I HN 0.360 nan 8.210 nan 0.000 0.407 79 T N -2.184 112.088 114.554 -0.470 0.000 3.118 79 T HA -0.031 4.319 4.350 0.000 0.000 0.260 79 T C 1.532 175.933 174.700 -0.498 0.000 1.139 79 T CA 0.776 62.628 62.100 -0.413 0.000 1.085 79 T CB 0.124 68.720 68.868 -0.454 0.000 0.934 79 T HN 0.421 nan 8.240 nan 0.000 0.518 80 Q N -1.378 117.992 119.800 -0.717 0.000 2.580 80 Q HA 0.259 4.600 4.340 0.000 0.000 0.239 80 Q C 1.146 176.608 176.000 -0.898 0.000 0.873 80 Q CA -0.035 55.192 55.803 -0.959 0.000 0.951 80 Q CB 0.624 28.358 28.738 -1.674 0.000 1.172 80 Q HN 0.550 nan 8.270 nan 0.000 0.616 81 W N -0.662 120.165 121.300 -0.789 0.000 2.592 81 W HA 0.280 4.940 4.660 0.000 0.000 0.306 81 W C 1.438 177.109 176.519 -1.413 0.000 0.991 81 W CA -0.570 56.050 57.345 -1.208 0.000 1.430 81 W CB -0.079 28.302 29.460 -1.799 0.000 1.017 81 W HN 0.110 nan 8.180 nan 0.000 0.557 82 I N 1.316 121.387 120.570 -0.831 0.000 2.194 82 I HA -0.341 3.829 4.170 0.000 0.000 0.246 82 I C 2.576 178.538 176.117 -0.258 0.000 1.093 82 I CA 2.371 63.427 61.300 -0.407 0.000 1.355 82 I CB -0.703 37.264 38.000 -0.055 0.000 1.046 82 I HN -0.005 nan 8.210 nan 0.000 0.413 83 H N 0.617 119.521 119.070 -0.275 0.000 2.321 83 H HA -0.134 4.422 4.556 0.000 0.000 0.300 83 H C 2.055 177.238 175.328 -0.242 0.000 1.087 83 H CA 2.284 58.214 56.048 -0.198 0.000 1.319 83 H CB -0.156 29.517 29.762 -0.149 0.000 1.379 83 H HN 0.366 nan 8.280 nan 0.000 0.501 84 N N -0.160 118.385 118.700 -0.258 0.000 2.120 84 N HA -0.175 4.565 4.740 0.000 0.000 0.188 84 N C 1.743 177.082 175.510 -0.284 0.000 1.024 84 N CA 1.174 54.071 53.050 -0.254 0.000 0.852 84 N CB -0.518 37.867 38.487 -0.170 0.000 1.003 84 N HN 0.472 nan 8.380 nan 0.000 0.424 85 W N 2.191 123.226 121.300 -0.442 0.000 2.317 85 W HA -0.079 4.581 4.660 0.000 0.000 0.318 85 W C 2.383 178.248 176.519 -1.091 0.000 1.227 85 W CA 0.594 57.537 57.345 -0.670 0.000 1.269 85 W CB -1.134 27.899 29.460 -0.713 0.000 1.155 85 W HN 0.168 nan 8.180 nan 0.000 0.484 86 K N 0.316 120.078 120.400 -1.063 0.000 2.044 86 K HA -0.186 4.134 4.320 0.000 0.000 0.210 86 K C 2.123 178.392 176.600 -0.551 0.000 1.049 86 K CA 2.162 57.837 56.287 -1.020 0.000 0.927 86 K CB -0.447 31.747 32.500 -0.510 0.000 0.713 86 K HN -0.019 nan 8.250 nan 0.000 0.443 87 A N 1.075 123.618 122.820 -0.462 0.000 2.019 87 A HA -0.112 4.209 4.320 0.000 0.000 0.219 87 A C 1.685 179.143 177.584 -0.209 0.000 1.164 87 A CA 1.181 53.031 52.037 -0.311 0.000 0.644 87 A CB -0.250 18.548 19.000 -0.336 0.000 0.805 87 A HN 0.328 nan 8.150 nan 0.000 0.449 88 R N -1.229 119.140 120.500 -0.218 0.000 2.426 88 R HA 0.267 4.607 4.340 0.000 0.000 0.263 88 R C 0.927 177.168 176.300 -0.099 0.000 0.961 88 R CA 0.400 56.426 56.100 -0.125 0.000 1.086 88 R CB -0.061 30.190 30.300 -0.082 0.000 1.186 88 R HN 0.581 nan 8.270 nan 0.000 0.537 89 G N 0.979 109.698 108.800 -0.136 0.000 2.221 89 G HA2 -0.269 3.691 3.960 0.000 0.000 0.265 89 G HA3 -0.269 3.691 3.960 0.000 0.000 0.265 89 G C -0.324 174.657 174.900 0.135 0.000 1.041 89 G CA 0.164 45.267 45.100 0.006 0.000 0.807 89 G HN 0.591 nan 8.290 nan 0.000 0.502 90 W N -2.662 118.643 121.300 0.009 0.000 5.361 90 W HA -0.145 4.516 4.660 0.000 0.000 0.385 90 W C 0.798 177.250 176.519 -0.112 0.000 1.458 90 W CA 0.960 58.275 57.345 -0.050 0.000 0.922 90 W CB -1.432 28.000 29.460 -0.048 0.000 2.606 90 W HN 0.470 nan 8.180 nan 0.000 1.450 91 K N -0.376 120.043 120.400 0.031 0.000 2.340 91 K HA 0.686 5.007 4.320 0.000 0.000 0.244 91 K C 0.738 177.314 176.600 -0.039 0.000 0.973 91 K CA -0.276 56.006 56.287 -0.008 0.000 0.828 91 K CB 1.090 33.592 32.500 0.003 0.000 1.226 91 K HN -0.052 nan 8.250 nan 0.000 0.437 92 T N -1.913 112.608 114.554 -0.055 0.000 2.814 92 T HA 0.442 4.793 4.350 0.000 0.000 0.284 92 T C 1.323 175.999 174.700 -0.040 0.000 0.998 92 T CA -0.050 62.015 62.100 -0.059 0.000 0.935 92 T CB 0.917 69.740 68.868 -0.075 0.000 1.167 92 T HN 0.398 nan 8.240 nan 0.000 0.545 93 A N 1.245 124.039 122.820 -0.044 0.000 1.892 93 A HA -0.091 4.229 4.320 0.000 0.000 0.218 93 A C 1.620 179.187 177.584 -0.028 0.000 1.188 93 A CA 1.866 53.882 52.037 -0.034 0.000 0.631 93 A CB -1.270 17.709 19.000 -0.036 0.000 0.822 93 A HN 0.967 nan 8.150 nan 0.000 0.447 94 D N -0.935 119.448 120.400 -0.029 0.000 2.676 94 D HA 0.129 4.769 4.640 0.000 0.000 0.239 94 D C -0.282 176.005 176.300 -0.021 0.000 1.213 94 D CA -0.189 53.797 54.000 -0.023 0.000 0.835 94 D CB -0.270 40.517 40.800 -0.022 0.000 1.009 94 D HN 0.161 nan 8.370 nan 0.000 0.479 95 K N 0.129 120.517 120.400 -0.021 0.000 3.148 95 K HA -0.220 4.101 4.320 0.000 0.000 0.267 95 K C -0.550 176.040 176.600 -0.018 0.000 0.996 95 K CA 0.654 56.931 56.287 -0.016 0.000 0.737 95 K CB -1.974 30.520 32.500 -0.011 0.000 1.308 95 K HN 0.530 nan 8.250 nan 0.000 0.470 96 K N 0.079 120.463 120.400 -0.027 0.000 2.318 96 K HA 0.418 4.738 4.320 0.000 0.000 0.249 96 K C -2.610 173.967 176.600 -0.038 0.000 0.942 96 K CA -2.369 53.900 56.287 -0.030 0.000 0.808 96 K CB 1.816 34.295 32.500 -0.035 0.000 1.189 96 K HN -0.245 nan 8.250 nan 0.000 0.428 97 P HA -0.087 nan 4.420 nan 0.000 0.264 97 P C -0.285 176.965 177.300 -0.083 0.000 1.193 97 P CA -0.350 62.728 63.100 -0.036 0.000 0.763 97 P CB 0.368 32.051 31.700 -0.028 0.000 0.810 98 V N 1.259 121.085 119.914 -0.147 0.000 3.096 98 V HA 0.142 4.262 4.120 0.000 0.000 0.306 98 V C 0.624 176.613 176.094 -0.175 0.000 1.088 98 V CA -0.559 61.569 62.300 -0.288 0.000 1.129 98 V CB 0.133 31.517 31.823 -0.732 0.000 1.014 98 V HN 0.410 nan 8.190 nan 0.000 0.486 99 K N 2.787 123.111 120.400 -0.127 0.000 2.436 99 K HA 0.018 4.339 4.320 0.000 0.000 0.275 99 K C 0.450 177.125 176.600 0.126 0.000 0.999 99 K CA 0.493 56.792 56.287 0.020 0.000 0.980 99 K CB -0.081 32.474 32.500 0.093 0.000 0.919 99 K HN 1.010 nan 8.250 nan 0.000 0.484 100 N N 1.456 120.233 118.700 0.129 0.000 2.725 100 N HA -0.210 4.530 4.740 0.000 0.000 0.249 100 N C 0.756 176.356 175.510 0.150 0.000 1.103 100 N CA 0.882 54.018 53.050 0.143 0.000 0.707 100 N CB -1.671 36.936 38.487 0.201 0.000 1.043 100 N HN 0.476 nan 8.380 nan 0.000 0.553 101 V N 1.083 121.024 119.914 0.045 0.000 2.392 101 V HA -0.304 3.816 4.120 0.000 0.000 0.249 101 V C 2.265 178.273 176.094 -0.143 0.000 1.059 101 V CA 2.817 65.087 62.300 -0.051 0.000 1.051 101 V CB -0.129 31.640 31.823 -0.090 0.000 0.658 101 V HN 0.528 nan 8.190 nan 0.000 0.455 102 D N -0.195 120.143 120.400 -0.104 0.000 2.104 102 D HA -0.254 4.386 4.640 0.000 0.000 0.194 102 D C 2.029 178.247 176.300 -0.138 0.000 0.994 102 D CA 2.257 56.181 54.000 -0.126 0.000 0.830 102 D CB -0.679 40.072 40.800 -0.082 0.000 0.959 102 D HN 0.524 nan 8.370 nan 0.000 0.452 103 L N -1.513 119.636 121.223 -0.123 0.000 2.095 103 L HA 0.019 4.359 4.340 0.000 0.000 0.204 103 L C 2.780 179.561 176.870 -0.148 0.000 1.080 103 L CA 0.712 55.451 54.840 -0.169 0.000 0.759 103 L CB -0.584 41.332 42.059 -0.237 0.000 0.914 103 L HN 0.048 nan 8.230 nan 0.000 0.439 104 W N 0.697 121.946 121.300 -0.084 0.000 2.363 104 W HA -0.193 4.467 4.660 0.000 0.000 0.296 104 W C 2.772 179.143 176.519 -0.246 0.000 1.212 104 W CA 0.797 58.130 57.345 -0.021 0.000 1.260 104 W CB -0.130 29.388 29.460 0.096 0.000 1.131 104 W HN 0.172 nan 8.180 nan 0.000 0.530 105 Q N -0.167 119.393 119.800 -0.400 0.000 2.079 105 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 105 Q C 2.219 178.108 176.000 -0.185 0.000 0.974 105 Q CA 1.298 56.728 55.803 -0.621 0.000 0.840 105 Q CB -0.301 27.985 28.738 -0.753 0.000 0.898 105 Q HN 0.317 nan 8.270 nan 0.000 0.430 106 R N 0.053 120.477 120.500 -0.126 0.000 2.092 106 R HA -0.123 4.217 4.340 0.000 0.000 0.231 106 R C 2.241 178.545 176.300 0.007 0.000 1.119 106 R CA 0.835 56.899 56.100 -0.060 0.000 0.970 106 R CB -0.214 30.038 30.300 -0.080 0.000 0.864 106 R HN 0.174 nan 8.270 nan 0.000 0.440 107 L N 1.027 122.279 121.223 0.049 0.000 2.109 107 L HA -0.122 4.219 4.340 0.000 0.000 0.207 107 L C 1.603 178.618 176.870 0.243 0.000 1.086 107 L CA 1.978 56.900 54.840 0.136 0.000 0.760 107 L CB -0.470 41.686 42.059 0.163 0.000 0.910 107 L HN 0.043 nan 8.230 nan 0.000 0.437 108 D N -0.604 119.980 120.400 0.306 0.000 2.144 108 D HA -0.168 4.472 4.640 0.000 0.000 0.199 108 D C 2.094 178.539 176.300 0.242 0.000 0.984 108 D CA 1.325 55.548 54.000 0.372 0.000 0.834 108 D CB 0.061 41.199 40.800 0.563 0.000 0.955 108 D HN 0.447 nan 8.370 nan 0.000 0.465 109 A N 0.489 123.402 122.820 0.156 0.000 1.873 109 A HA 0.104 4.424 4.320 0.000 0.000 0.215 109 A C 2.400 180.028 177.584 0.074 0.000 1.186 109 A CA 1.907 54.004 52.037 0.099 0.000 0.616 109 A CB -1.138 17.892 19.000 0.050 0.000 0.823 109 A HN 0.321 nan 8.150 nan 0.000 0.442 110 A N -0.274 122.591 122.820 0.074 0.000 1.933 110 A HA -0.047 4.273 4.320 0.000 0.000 0.218 110 A C 2.170 179.820 177.584 0.111 0.000 1.175 110 A CA 1.506 53.585 52.037 0.071 0.000 0.628 110 A CB -0.593 18.443 19.000 0.060 0.000 0.814 110 A HN 0.477 nan 8.150 nan 0.000 0.444 111 L N -0.819 120.490 121.223 0.144 0.000 2.056 111 L HA -0.106 4.234 4.340 0.000 0.000 0.207 111 L C 2.733 179.664 176.870 0.103 0.000 1.078 111 L CA 1.054 55.987 54.840 0.156 0.000 0.749 111 L CB -0.800 41.407 42.059 0.247 0.000 0.901 111 L HN 0.484 nan 8.230 nan 0.000 0.433 112 G N -1.215 107.641 108.800 0.093 0.000 2.586 112 G HA2 -0.201 3.760 3.960 0.000 0.000 0.215 112 G HA3 -0.201 3.760 3.960 0.000 0.000 0.215 112 G C 1.490 176.372 174.900 -0.030 0.000 1.128 112 G CA 0.148 45.279 45.100 0.050 0.000 0.774 112 G HN 0.328 nan 8.290 nan 0.000 0.543 113 Q N -0.428 119.304 119.800 -0.114 0.000 2.354 113 Q HA 0.062 4.403 4.340 0.000 0.000 0.203 113 Q C 0.258 175.980 176.000 -0.463 0.000 0.933 113 Q CA 0.651 56.279 55.803 -0.291 0.000 0.901 113 Q CB 0.316 28.744 28.738 -0.517 0.000 1.007 113 Q HN 0.583 nan 8.270 nan 0.000 0.495 114 H N -0.905 118.195 119.070 0.049 0.000 2.908 114 H HA 0.332 4.888 4.556 0.000 0.000 0.350 114 H C -0.424 174.883 175.328 -0.036 0.000 1.217 114 H CA -0.718 55.333 56.048 0.005 0.000 1.168 114 H CB 1.010 30.746 29.762 -0.043 0.000 1.891 114 H HN -0.141 nan 8.280 nan 0.000 0.566 115 Q N 1.826 121.679 119.800 0.088 0.000 2.456 115 Q HA 0.270 4.610 4.340 0.000 0.000 0.234 115 Q C -0.244 175.725 176.000 -0.052 0.000 1.061 115 Q CA -0.426 55.381 55.803 0.007 0.000 0.896 115 Q CB 0.453 29.188 28.738 -0.006 0.000 1.233 115 Q HN 0.346 nan 8.270 nan 0.000 0.506 116 I N 2.410 122.925 120.570 -0.092 0.000 2.365 116 I HA 0.283 4.453 4.170 0.000 0.000 0.291 116 I C 0.163 176.116 176.117 -0.273 0.000 1.004 116 I CA -0.704 60.436 61.300 -0.267 0.000 1.311 116 I CB 1.096 38.851 38.000 -0.408 0.000 1.401 116 I HN 0.126 nan 8.210 nan 0.000 0.491 117 K N 5.686 125.875 120.400 -0.352 0.000 2.483 117 K HA 0.344 4.664 4.320 0.000 0.000 0.256 117 K C -1.321 175.054 176.600 -0.375 0.000 0.961 117 K CA -0.230 55.909 56.287 -0.246 0.000 0.873 117 K CB 0.908 33.312 32.500 -0.161 0.000 1.107 117 K HN 0.300 nan 8.250 nan 0.000 0.432 118 W N 2.491 123.576 121.300 -0.358 0.000 2.272 118 W HA 0.254 4.914 4.660 0.000 0.000 0.318 118 W C 0.288 176.329 176.519 -0.796 0.000 1.255 118 W CA -0.303 56.613 57.345 -0.715 0.000 1.200 118 W CB 0.943 29.701 29.460 -1.171 0.000 1.170 118 W HN 0.223 nan 8.180 nan 0.000 0.549 119 E N 3.084 123.007 120.200 -0.463 0.000 2.207 119 E HA 0.114 4.464 4.350 0.000 0.000 0.250 119 E C -1.373 175.096 176.600 -0.219 0.000 0.890 119 E CA -0.805 55.417 56.400 -0.296 0.000 0.749 119 E CB 0.303 29.931 29.700 -0.121 0.000 1.193 119 E HN 0.410 nan 8.360 nan 0.000 0.423 120 W N 2.970 124.333 121.300 0.106 0.000 2.388 120 W HA 0.245 4.905 4.660 0.000 0.000 0.308 120 W C 0.620 177.139 176.519 -0.000 0.000 1.263 120 W CA -0.634 56.744 57.345 0.054 0.000 1.286 120 W CB 0.479 29.949 29.460 0.016 0.000 1.294 120 W HN 0.113 nan 8.180 nan 0.000 0.493 128 P HA -0.145 nan 4.420 nan 0.000 0.215 128 P C 1.399 178.617 177.300 -0.137 0.000 1.153 128 P CA 1.443 64.496 63.100 -0.078 0.000 0.853 128 P CB 0.646 32.288 31.700 -0.096 0.000 0.788 129 E N -0.621 119.393 120.200 -0.310 0.000 2.077 129 E HA -0.163 4.187 4.350 0.000 0.000 0.193 129 E C 1.710 178.173 176.600 -0.230 0.000 0.989 129 E CA 1.277 57.388 56.400 -0.482 0.000 0.800 129 E CB -0.951 27.883 29.700 -1.442 0.000 0.746 129 E HN 0.333 nan 8.360 nan 0.000 0.452 130 N N 0.565 119.202 118.700 -0.104 0.000 2.188 130 N HA -0.126 4.615 4.740 0.000 0.000 0.184 130 N C 1.393 176.942 175.510 0.066 0.000 1.018 130 N CA 1.149 54.246 53.050 0.079 0.000 0.858 130 N CB -0.018 38.550 38.487 0.136 0.000 0.989 130 N HN 0.240 nan 8.380 nan 0.000 0.426 131 E N 0.471 120.694 120.200 0.040 0.000 2.106 131 E HA -0.058 4.292 4.350 0.000 0.000 0.192 131 E C 1.868 178.483 176.600 0.025 0.000 0.984 131 E CA 0.643 57.066 56.400 0.039 0.000 0.806 131 E CB -0.008 29.709 29.700 0.029 0.000 0.750 131 E HN 0.330 nan 8.360 nan 0.000 0.458 132 R N 0.139 120.640 120.500 0.001 0.000 2.096 132 R HA -0.094 4.246 4.340 0.000 0.000 0.235 132 R C 2.429 178.751 176.300 0.037 0.000 1.127 132 R CA 1.180 57.282 56.100 0.004 0.000 0.968 132 R CB -0.329 29.956 30.300 -0.024 0.000 0.861 132 R HN 0.236 nan 8.270 nan 0.000 0.440 133 C N 0.120 119.458 119.300 0.064 0.000 2.440 133 C HA -0.079 4.381 4.460 0.000 0.000 0.278 133 C C 2.214 177.263 174.990 0.097 0.000 1.295 133 C CA 0.598 59.682 59.018 0.110 0.000 1.738 133 C CB -0.693 27.145 27.740 0.165 0.000 1.987 133 C HN 0.520 nan 8.230 nan 0.000 0.492 134 D N 0.543 120.992 120.400 0.082 0.000 2.144 134 D HA -0.123 4.518 4.640 0.000 0.000 0.199 134 D C 2.205 178.535 176.300 0.051 0.000 0.984 134 D CA 1.176 55.218 54.000 0.071 0.000 0.834 134 D CB -0.077 40.762 40.800 0.064 0.000 0.955 134 D HN 0.378 nan 8.370 nan 0.000 0.465 135 E N -0.060 120.164 120.200 0.039 0.000 2.072 135 E HA -0.090 4.260 4.350 0.000 0.000 0.190 135 E C 2.428 179.040 176.600 0.019 0.000 0.982 135 E CA 0.341 56.755 56.400 0.024 0.000 0.803 135 E CB -0.268 29.442 29.700 0.015 0.000 0.755 135 E HN 0.419 nan 8.360 nan 0.000 0.453 136 L N 0.536 121.776 121.223 0.028 0.000 2.046 136 L HA -0.165 4.176 4.340 0.000 0.000 0.208 136 L C 2.523 179.397 176.870 0.007 0.000 1.077 136 L CA 1.227 56.078 54.840 0.018 0.000 0.747 136 L CB -0.466 41.619 42.059 0.043 0.000 0.896 136 L HN 0.064 nan 8.230 nan 0.000 0.432 137 A N -0.008 122.833 122.820 0.037 0.000 1.898 137 A HA -0.191 4.129 4.320 0.000 0.000 0.216 137 A C 2.365 179.959 177.584 0.017 0.000 1.181 137 A CA 1.393 53.452 52.037 0.036 0.000 0.620 137 A CB -0.437 18.615 19.000 0.086 0.000 0.819 137 A HN 0.296 nan 8.150 nan 0.000 0.442 138 R N -0.525 119.988 120.500 0.021 0.000 2.081 138 R HA -0.069 4.272 4.340 0.000 0.000 0.235 138 R C 2.440 178.740 176.300 -0.001 0.000 1.131 138 R CA 1.194 57.302 56.100 0.013 0.000 0.960 138 R CB -0.433 29.877 30.300 0.016 0.000 0.856 138 R HN 0.513 nan 8.270 nan 0.000 0.436 139 A N 1.045 123.860 122.820 -0.008 0.000 1.933 139 A HA -0.086 4.234 4.320 0.000 0.000 0.218 139 A C 2.323 179.886 177.584 -0.035 0.000 1.175 139 A CA 1.606 53.632 52.037 -0.019 0.000 0.628 139 A CB -0.539 18.448 19.000 -0.021 0.000 0.814 139 A HN 0.398 nan 8.150 nan 0.000 0.444 140 A N -0.066 122.724 122.820 -0.049 0.000 1.898 140 A HA 0.205 4.525 4.320 0.000 0.000 0.216 140 A C 2.484 180.036 177.584 -0.052 0.000 1.181 140 A CA 1.872 53.860 52.037 -0.081 0.000 0.620 140 A CB -1.031 17.887 19.000 -0.137 0.000 0.819 140 A HN 1.085 nan 8.150 nan 0.000 0.442 141 A N -1.089 121.718 122.820 -0.021 0.000 2.024 141 A HA -0.110 4.210 4.320 0.000 0.000 0.220 141 A C 1.951 179.530 177.584 -0.008 0.000 1.164 141 A CA 1.829 53.865 52.037 -0.001 0.000 0.643 141 A CB -0.422 18.585 19.000 0.011 0.000 0.806 141 A HN 0.425 nan 8.150 nan 0.000 0.451 142 M N -0.935 118.656 119.600 -0.015 0.000 2.561 142 M HA 0.110 4.590 4.480 0.000 0.000 0.238 142 M C 0.679 176.966 176.300 -0.023 0.000 1.131 142 M CA 0.563 55.854 55.300 -0.015 0.000 1.046 142 M CB -1.023 31.569 32.600 -0.012 0.000 1.532 142 M HN 0.611 nan 8.290 nan 0.000 0.497 143 N N 1.334 120.013 118.700 -0.035 0.000 2.673 143 N HA 0.160 4.900 4.740 0.000 0.000 0.265 143 N C -2.750 172.720 175.510 -0.066 0.000 1.709 143 N CA -0.905 52.118 53.050 -0.045 0.000 0.792 143 N CB 1.539 39.996 38.487 -0.049 0.000 1.286 143 N HN -0.070 nan 8.380 nan 0.000 0.506 144 P HA 0.097 nan 4.420 nan 0.000 0.271 144 P C 0.316 177.558 177.300 -0.096 0.000 1.220 144 P CA 0.274 63.325 63.100 -0.082 0.000 0.768 144 P CB 1.583 33.265 31.700 -0.030 0.000 0.848 145 T N 0.074 114.533 114.554 -0.157 0.000 3.016 145 T HA 0.319 4.669 4.350 0.000 0.000 0.271 145 T C 0.487 175.098 174.700 -0.147 0.000 0.968 145 T CA -0.095 61.928 62.100 -0.129 0.000 0.891 145 T CB -0.023 68.772 68.868 -0.123 0.000 1.149 145 T HN 0.208 nan 8.240 nan 0.000 0.524 146 L N 0.869 121.947 121.223 -0.241 0.000 2.309 146 L HA 0.685 5.025 4.340 0.000 0.000 0.261 146 L C -0.575 176.279 176.870 -0.027 0.000 1.021 146 L CA -1.195 53.523 54.840 -0.203 0.000 0.823 146 L CB 2.514 44.312 42.059 -0.435 0.000 1.366 146 L HN 0.160 nan 8.230 nan 0.000 0.423 147 E N 0.412 120.681 120.200 0.114 0.000 2.179 147 E HA 0.111 4.461 4.350 0.000 0.000 0.275 147 E C -1.245 175.570 176.600 0.359 0.000 0.945 147 E CA -0.670 55.853 56.400 0.205 0.000 0.792 147 E CB 1.541 31.313 29.700 0.119 0.000 1.125 147 E HN 0.447 nan 8.360 nan 0.000 0.397 148 D N 3.681 124.286 120.400 0.342 0.000 2.483 148 D HA 0.007 4.648 4.640 0.000 0.000 0.220 148 D C 0.914 177.294 176.300 0.133 0.000 1.173 148 D CA -0.064 54.034 54.000 0.164 0.000 0.964 148 D CB 0.565 41.339 40.800 -0.044 0.000 1.046 148 D HN 0.566 nan 8.370 nan 0.000 0.517 149 T N -0.413 114.211 114.554 0.117 0.000 2.977 149 T HA -0.066 4.284 4.350 0.000 0.000 0.271 149 T C 1.791 176.517 174.700 0.043 0.000 1.105 149 T CA 0.805 62.949 62.100 0.073 0.000 1.116 149 T CB -0.033 68.872 68.868 0.061 0.000 0.878 149 T HN 0.286 nan 8.240 nan 0.000 0.509 150 G N -0.458 108.364 108.800 0.038 0.000 2.683 150 G HA2 0.086 4.046 3.960 0.000 0.000 0.213 150 G HA3 0.086 4.046 3.960 0.000 0.000 0.213 150 G C 0.209 175.143 174.900 0.057 0.000 1.142 150 G CA -0.553 44.558 45.100 0.018 0.000 0.793 150 G HN 0.701 nan 8.290 nan 0.000 0.534 151 Y N 2.079 122.345 120.300 -0.056 0.000 2.537 151 Y HA 0.265 4.815 4.550 0.000 0.000 0.339 151 Y C 0.314 176.195 175.900 -0.032 0.000 1.066 151 Y CA -0.731 57.338 58.100 -0.052 0.000 1.357 151 Y CB 0.350 38.777 38.460 -0.055 0.000 1.175 151 Y HN 0.067 nan 8.280 nan 0.000 0.525 152 Q N 6.179 125.763 119.800 -0.360 0.000 2.344 152 Q HA 0.183 4.523 4.340 0.000 0.000 0.253 152 Q C -0.427 175.071 176.000 -0.838 0.000 1.050 152 Q CA -0.588 54.962 55.803 -0.423 0.000 0.912 152 Q CB 1.096 29.712 28.738 -0.203 0.000 1.258 152 Q HN 0.563 nan 8.270 nan 0.000 0.443 153 V N 3.748 123.180 119.914 -0.803 0.000 2.584 153 V HA -0.169 3.951 4.120 0.000 0.000 0.303 153 V C 1.041 176.923 176.094 -0.353 0.000 1.035 153 V CA 1.002 62.877 62.300 -0.709 0.000 1.172 153 V CB 0.115 31.757 31.823 -0.301 0.000 0.896 153 V HN 0.836 nan 8.190 nan 0.000 0.486 154 E N 3.188 123.272 120.200 -0.193 0.000 2.452 154 E HA 0.280 4.630 4.350 0.000 0.000 0.197 154 E C 0.378 176.979 176.600 0.001 0.000 1.022 154 E CA 0.021 56.399 56.400 -0.036 0.000 0.890 154 E CB 0.650 30.394 29.700 0.073 0.000 0.918 154 E HN 0.556 nan 8.360 nan 0.000 0.496 155 V N 0.000 119.924 119.914 0.016 0.000 2.409 155 V HA 0.000 4.120 4.120 0.000 0.000 0.244 155 V CA 0.000 62.316 62.300 0.026 0.000 1.235 155 V CB 0.000 31.823 31.823 0.001 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556