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 1fy2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MELLLLSNST LPGKAWLEHA LPLIANQLNG RRSAVFIPFA GVTQTWDEYT DATA SEQUENCE DKTAEVLAPL GVNVTGIHRV ADPLAAIEKA EIIIVGGGNT FQLLKESRER DATA SEQUENCE GLLAPMADRV KRGALYIGWS AGANLACPTI RTTNDMPIVD PNGFDALDLF DATA SEQUENCE PLQINPHFTN XXXXXXXXXT REQRIRELLV VAPELTVIGL PEGNWIQVSN DATA SEQUENCE GQAVLGGPNT TWVFKAGEEA VALEAGHRF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.330 176.300 0.050 0.000 1.140 1 M CA 0.000 55.324 55.300 0.040 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 E N 3.433 123.665 120.200 0.052 0.000 2.186 2 E HA 0.689 5.037 4.350 -0.003 0.000 0.255 2 E C -1.592 175.055 176.600 0.080 0.000 0.881 2 E CA -0.262 56.171 56.400 0.056 0.000 0.752 2 E CB 1.695 31.421 29.700 0.044 0.000 1.176 2 E HN 0.506 nan 8.360 nan 0.000 0.421 3 L N 2.446 123.716 121.223 0.079 0.000 2.388 3 L HA 0.574 4.912 4.340 -0.003 0.000 0.264 3 L C -0.841 176.072 176.870 0.071 0.000 0.998 3 L CA -1.284 53.622 54.840 0.110 0.000 0.817 3 L CB 1.985 44.081 42.059 0.060 0.000 1.338 3 L HN 0.234 nan 8.230 nan 0.000 0.414 4 L N 3.640 124.913 121.223 0.084 0.000 2.406 4 L HA 0.554 4.893 4.340 -0.003 0.000 0.270 4 L C -1.450 175.459 176.870 0.065 0.000 0.982 4 L CA -0.046 54.813 54.840 0.032 0.000 0.843 4 L CB 1.474 43.508 42.059 -0.042 0.000 1.225 4 L HN 0.442 nan 8.230 nan 0.000 0.412 5 L N 6.567 127.824 121.223 0.056 0.000 2.318 5 L HA 0.509 4.847 4.340 -0.003 0.000 0.277 5 L C -0.831 176.115 176.870 0.126 0.000 1.008 5 L CA -0.489 54.385 54.840 0.057 0.000 0.846 5 L CB 1.311 43.309 42.059 -0.103 0.000 1.220 5 L HN 0.514 nan 8.230 nan 0.000 0.423 6 L N 1.520 122.843 121.223 0.167 0.000 2.325 6 L HA 0.333 4.671 4.340 -0.003 0.000 0.279 6 L C 1.430 178.416 176.870 0.194 0.000 1.054 6 L CA 0.032 55.006 54.840 0.223 0.000 0.804 6 L CB 1.868 44.033 42.059 0.177 0.000 1.200 6 L HN 0.540 nan 8.230 nan 0.000 0.436 7 S N 1.682 117.482 115.700 0.166 0.000 2.399 7 S HA -0.055 4.414 4.470 -0.003 0.000 0.231 7 S C 0.499 175.054 174.600 -0.075 0.000 1.022 7 S CA 1.129 59.338 58.200 0.016 0.000 0.983 7 S CB -0.210 63.003 63.200 0.022 0.000 0.803 7 S HN 0.890 nan 8.310 nan 0.000 0.480 8 N N -1.062 117.713 118.700 0.124 0.000 2.961 8 N HA 0.112 4.850 4.740 -0.003 0.000 0.245 8 N C 0.175 175.780 175.510 0.157 0.000 1.404 8 N CA 0.150 53.317 53.050 0.195 0.000 0.880 8 N CB 0.900 39.492 38.487 0.175 0.000 1.461 8 N HN 0.064 nan 8.380 nan 0.000 0.510 9 S N -0.869 114.850 115.700 0.032 0.000 2.446 9 S HA 0.124 4.592 4.470 -0.003 0.000 0.225 9 S C 0.163 174.650 174.600 -0.189 0.000 1.016 9 S CA 0.745 58.683 58.200 -0.437 0.000 0.943 9 S CB -0.319 62.469 63.200 -0.686 0.000 0.786 9 S HN 0.704 nan 8.310 nan 0.000 0.508 10 T N 2.534 117.090 114.554 0.003 0.000 2.937 10 T HA 0.531 4.879 4.350 -0.003 0.000 0.297 10 T C -0.555 174.107 174.700 -0.064 0.000 0.991 10 T CA -0.695 61.407 62.100 0.004 0.000 0.990 10 T CB 1.554 70.500 68.868 0.129 0.000 0.991 10 T HN 0.192 nan 8.240 nan 0.000 0.440 11 L N 4.384 125.503 121.223 -0.174 0.000 2.436 11 L HA 0.381 4.720 4.340 -0.003 0.000 0.265 11 L C -1.677 175.168 176.870 -0.043 0.000 1.168 11 L CA -2.162 52.582 54.840 -0.160 0.000 0.815 11 L CB 0.174 42.110 42.059 -0.205 0.000 1.109 11 L HN 0.344 nan 8.230 nan 0.000 0.462 12 P HA -0.013 nan 4.420 nan 0.000 0.265 12 P C 0.694 177.999 177.300 0.007 0.000 1.193 12 P CA 0.603 63.707 63.100 0.007 0.000 0.765 12 P CB 0.834 32.541 31.700 0.010 0.000 0.823 13 G N 1.541 110.351 108.800 0.018 0.000 2.189 13 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.267 13 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.267 13 G C 0.285 175.197 174.900 0.020 0.000 0.975 13 G CA 0.318 45.429 45.100 0.018 0.000 0.644 13 G HN 0.569 nan 8.290 nan 0.000 0.537 14 K N 0.008 120.421 120.400 0.020 0.000 2.280 14 K HA 0.838 5.156 4.320 -0.003 0.000 0.234 14 K C 0.486 177.117 176.600 0.051 0.000 1.028 14 K CA -0.061 56.241 56.287 0.025 0.000 0.882 14 K CB 1.344 33.850 32.500 0.009 0.000 1.194 14 K HN 0.594 nan 8.250 nan 0.000 0.458 15 A N 0.369 123.223 122.820 0.057 0.000 2.354 15 A HA 0.189 4.508 4.320 -0.003 0.000 0.269 15 A C -0.766 176.896 177.584 0.130 0.000 1.109 15 A CA -0.428 51.668 52.037 0.098 0.000 0.800 15 A CB -0.109 18.937 19.000 0.077 0.000 1.045 15 A HN 0.697 nan 8.150 nan 0.000 0.489 16 W N 3.044 124.323 121.300 -0.034 0.000 2.435 16 W HA 0.194 4.851 4.660 -0.005 0.000 0.337 16 W C 0.473 176.915 176.519 -0.129 0.000 1.300 16 W CA 1.070 58.375 57.345 -0.066 0.000 1.298 16 W CB -0.194 29.238 29.460 -0.047 0.000 1.217 16 W HN 0.730 nan 8.180 nan 0.000 0.565 17 L N 3.767 124.574 121.223 -0.694 0.000 5.051 17 L HA -0.405 3.934 4.340 -0.003 0.000 0.432 17 L C 2.028 178.660 176.870 -0.396 0.000 1.055 17 L CA 1.320 55.693 54.840 -0.780 0.000 1.095 17 L CB -1.561 39.801 42.059 -1.161 0.000 1.957 17 L HN 0.752 nan 8.230 nan 0.000 0.727 18 E N 1.042 121.158 120.200 -0.140 0.000 2.085 18 E HA -0.249 4.100 4.350 -0.003 0.000 0.194 18 E C 1.752 178.306 176.600 -0.075 0.000 0.994 18 E CA 2.072 58.427 56.400 -0.076 0.000 0.801 18 E CB -0.084 29.615 29.700 -0.002 0.000 0.743 18 E HN 0.867 nan 8.360 nan 0.000 0.453 19 H N -1.785 117.174 119.070 -0.184 0.000 2.524 19 H HA 0.201 4.756 4.556 -0.001 0.000 0.282 19 H C 1.701 176.842 175.328 -0.312 0.000 1.016 19 H CA 0.750 56.689 56.048 -0.183 0.000 1.270 19 H CB 0.056 29.758 29.762 -0.100 0.000 1.394 19 H HN 0.204 nan 8.280 nan 0.000 0.568 20 A N 1.542 123.870 122.820 -0.820 0.000 2.072 20 A HA 0.105 4.424 4.320 -0.003 0.000 0.216 20 A C 2.258 179.553 177.584 -0.482 0.000 1.156 20 A CA 0.268 51.844 52.037 -0.769 0.000 0.701 20 A CB -0.468 18.055 19.000 -0.796 0.000 0.816 20 A HN 0.403 nan 8.150 nan 0.000 0.458 21 L N 0.330 121.337 121.223 -0.360 0.000 1.990 21 L HA -0.149 4.190 4.340 -0.003 0.000 0.213 21 L C -0.216 176.526 176.870 -0.212 0.000 1.072 21 L CA 1.915 56.605 54.840 -0.249 0.000 0.755 21 L CB -1.659 40.292 42.059 -0.180 0.000 0.889 21 L HN 0.293 nan 8.230 nan 0.000 0.432 22 P HA -0.166 nan 4.420 nan 0.000 0.217 22 P C 1.919 179.104 177.300 -0.192 0.000 1.150 22 P CA 1.474 64.476 63.100 -0.163 0.000 0.832 22 P CB 0.041 31.662 31.700 -0.131 0.000 0.787 23 L N -0.923 120.120 121.223 -0.299 0.000 2.046 23 L HA -0.142 4.196 4.340 -0.003 0.000 0.208 23 L C 2.843 179.578 176.870 -0.226 0.000 1.077 23 L CA 1.390 56.037 54.840 -0.322 0.000 0.747 23 L CB -0.906 40.805 42.059 -0.580 0.000 0.896 23 L HN -0.140 nan 8.230 nan 0.000 0.432 24 I N 0.045 120.477 120.570 -0.231 0.000 2.202 24 I HA -0.261 3.907 4.170 -0.003 0.000 0.242 24 I C 2.852 178.899 176.117 -0.117 0.000 1.091 24 I CA 1.151 62.353 61.300 -0.164 0.000 1.368 24 I CB -0.502 37.394 38.000 -0.173 0.000 1.058 24 I HN 0.188 nan 8.210 nan 0.000 0.410 25 A N 0.960 123.710 122.820 -0.117 0.000 1.940 25 A HA -0.230 4.088 4.320 -0.003 0.000 0.219 25 A C 2.020 179.564 177.584 -0.067 0.000 1.176 25 A CA 1.995 53.982 52.037 -0.083 0.000 0.631 25 A CB -0.686 18.267 19.000 -0.079 0.000 0.814 25 A HN 0.420 nan 8.150 nan 0.000 0.446 26 N N -0.856 117.799 118.700 -0.075 0.000 2.309 26 N HA -0.127 4.611 4.740 -0.003 0.000 0.182 26 N C 1.728 177.214 175.510 -0.041 0.000 1.018 26 N CA 1.456 54.475 53.050 -0.053 0.000 0.876 26 N CB -0.231 38.223 38.487 -0.054 0.000 0.972 26 N HN 0.776 nan 8.380 nan 0.000 0.434 27 Q N -0.203 119.567 119.800 -0.051 0.000 2.378 27 Q HA 0.227 4.565 4.340 -0.003 0.000 0.216 27 Q C 1.838 177.822 176.000 -0.027 0.000 0.892 27 Q CA -0.139 55.644 55.803 -0.034 0.000 0.931 27 Q CB 0.369 29.084 28.738 -0.038 0.000 1.086 27 Q HN 0.233 nan 8.270 nan 0.000 0.528 28 L N 1.089 122.291 121.223 -0.035 0.000 2.042 28 L HA -0.208 4.130 4.340 -0.003 0.000 0.210 28 L C 1.091 177.951 176.870 -0.017 0.000 1.076 28 L CA 1.428 56.251 54.840 -0.028 0.000 0.749 28 L CB -0.481 41.558 42.059 -0.034 0.000 0.893 28 L HN 0.495 nan 8.230 nan 0.000 0.432 29 N N -0.454 118.236 118.700 -0.017 0.000 2.727 29 N HA -0.249 4.489 4.740 -0.003 0.000 0.249 29 N C 0.817 176.321 175.510 -0.009 0.000 1.048 29 N CA 0.195 53.239 53.050 -0.011 0.000 0.714 29 N CB -0.722 37.762 38.487 -0.005 0.000 0.959 29 N HN 0.661 nan 8.380 nan 0.000 0.544 30 G N -0.515 108.278 108.800 -0.012 0.000 2.195 30 G HA2 -0.327 3.632 3.960 -0.003 0.000 0.246 30 G HA3 -0.327 3.632 3.960 -0.003 0.000 0.246 30 G C 0.165 175.059 174.900 -0.010 0.000 0.984 30 G CA 0.436 45.530 45.100 -0.011 0.000 0.633 30 G HN 0.558 nan 8.290 nan 0.000 0.525 31 R N 0.038 120.532 120.500 -0.010 0.000 2.623 31 R HA 0.515 4.853 4.340 -0.003 0.000 0.271 31 R C 1.395 177.688 176.300 -0.011 0.000 1.043 31 R CA 0.756 56.851 56.100 -0.008 0.000 1.083 31 R CB 0.582 30.878 30.300 -0.007 0.000 0.974 31 R HN 0.449 nan 8.270 nan 0.000 0.436 32 R N 0.713 121.208 120.500 -0.008 0.000 2.437 32 R HA 0.033 4.371 4.340 -0.003 0.000 0.184 32 R C -0.108 176.188 176.300 -0.007 0.000 0.850 32 R CA 0.326 56.420 56.100 -0.009 0.000 1.073 32 R CB 0.376 30.671 30.300 -0.008 0.000 1.336 32 R HN 0.651 nan 8.270 nan 0.000 0.640 33 S N 0.954 116.652 115.700 -0.004 0.000 2.481 33 S HA 0.647 5.115 4.470 -0.003 0.000 0.276 33 S C -0.264 174.336 174.600 -0.001 0.000 1.247 33 S CA -0.445 57.755 58.200 -0.001 0.000 1.053 33 S CB 1.595 64.796 63.200 0.001 0.000 0.925 33 S HN 0.382 nan 8.310 nan 0.000 0.491 34 A N 3.306 126.127 122.820 0.001 0.000 2.386 34 A HA 0.765 5.084 4.320 -0.003 0.000 0.311 34 A C -0.165 177.427 177.584 0.014 0.000 1.068 34 A CA -0.837 51.202 52.037 0.004 0.000 0.743 34 A CB 1.533 20.537 19.000 0.006 0.000 1.258 34 A HN 1.726 nan 8.150 nan 0.000 0.429 35 V N -0.243 119.675 119.914 0.006 0.000 2.513 35 V HA 0.780 4.898 4.120 -0.003 0.000 0.299 35 V C -0.541 175.562 176.094 0.015 0.000 1.035 35 V CA -0.749 61.555 62.300 0.007 0.000 0.889 35 V CB 1.083 32.893 31.823 -0.023 0.000 0.988 35 V HN 0.839 nan 8.190 nan 0.000 0.440 36 F N 5.527 125.391 119.950 -0.143 0.000 2.420 36 F HA 0.713 5.237 4.527 -0.004 0.000 0.342 36 F C -0.196 175.404 175.800 -0.333 0.000 1.113 36 F CA -1.037 56.829 58.000 -0.223 0.000 1.059 36 F CB 1.304 40.202 39.000 -0.171 0.000 1.128 36 F HN 0.415 nan 8.300 nan 0.000 0.475 37 I N 8.954 128.844 120.570 -1.134 0.000 2.306 37 I HA 0.230 4.398 4.170 -0.003 0.000 0.288 37 I C -1.915 173.182 176.117 -1.700 0.000 1.036 37 I CA -2.307 58.266 61.300 -1.213 0.000 1.221 37 I CB 1.014 38.553 38.000 -0.768 0.000 1.385 37 I HN 0.489 nan 8.210 nan 0.000 0.472 38 P HA 0.095 nan 4.420 nan 0.000 0.267 38 P C 1.366 178.108 177.300 -0.930 0.000 1.289 38 P CA 0.252 62.653 63.100 -1.164 0.000 0.866 38 P CB 0.162 31.408 31.700 -0.756 0.000 1.309 39 F N 1.055 120.466 119.950 -0.899 0.000 2.373 39 F HA -0.113 4.412 4.527 -0.003 0.000 0.300 39 F C 2.461 178.174 175.800 -0.145 0.000 1.080 39 F CA 0.543 58.108 58.000 -0.724 0.000 1.417 39 F CB -0.866 37.810 39.000 -0.540 0.000 1.070 39 F HN -0.002 nan 8.300 nan 0.000 0.546 40 A N 0.645 123.502 122.820 0.061 0.000 2.014 40 A HA 0.114 4.432 4.320 -0.003 0.000 0.218 40 A C 1.791 179.523 177.584 0.248 0.000 1.163 40 A CA 0.826 52.953 52.037 0.150 0.000 0.652 40 A CB -1.187 17.865 19.000 0.087 0.000 0.808 40 A HN 0.265 nan 8.150 nan 0.000 0.449 41 G N -0.922 108.079 108.800 0.336 0.000 2.340 41 G HA2 0.385 4.343 3.960 -0.003 0.000 0.245 41 G HA3 0.385 4.343 3.960 -0.003 0.000 0.245 41 G C 0.472 175.607 174.900 0.392 0.000 1.294 41 G CA 0.265 45.555 45.100 0.316 0.000 0.896 41 G HN 0.156 nan 8.290 nan 0.000 0.522 42 V N 1.917 121.933 119.914 0.170 0.000 2.950 42 V HA 0.016 4.135 4.120 -0.003 0.000 0.231 42 V C 2.578 178.679 176.094 0.012 0.000 1.205 42 V CA 1.451 63.813 62.300 0.103 0.000 1.239 42 V CB -0.280 31.596 31.823 0.088 0.000 1.050 42 V HN 0.643 nan 8.190 nan 0.000 0.498 43 T N 0.049 114.601 114.554 -0.004 0.000 3.067 43 T HA 0.022 4.370 4.350 -0.003 0.000 0.261 43 T C 0.688 175.358 174.700 -0.050 0.000 1.110 43 T CA 0.714 62.796 62.100 -0.030 0.000 1.113 43 T CB 0.020 68.874 68.868 -0.025 0.000 0.917 43 T HN 0.445 nan 8.240 nan 0.000 0.499 44 Q N 1.848 121.614 119.800 -0.058 0.000 2.348 44 Q HA 0.392 4.730 4.340 -0.003 0.000 0.271 44 Q C -0.341 175.641 176.000 -0.031 0.000 1.067 44 Q CA -0.765 55.003 55.803 -0.059 0.000 0.839 44 Q CB 1.509 30.180 28.738 -0.112 0.000 1.354 44 Q HN 0.295 nan 8.270 nan 0.000 0.447 45 T N -0.258 114.285 114.554 -0.019 0.000 2.898 45 T HA 0.090 4.438 4.350 -0.003 0.000 0.301 45 T C 0.698 175.499 174.700 0.168 0.000 1.049 45 T CA -0.433 61.645 62.100 -0.036 0.000 1.095 45 T CB 0.372 69.235 68.868 -0.008 0.000 0.976 45 T HN 0.700 nan 8.240 nan 0.000 0.539 46 W N 0.811 122.121 121.300 0.015 0.000 2.402 46 W HA 0.051 4.709 4.660 -0.004 0.000 0.286 46 W C 1.565 178.085 176.519 0.001 0.000 1.221 46 W CA 0.564 57.854 57.345 -0.092 0.000 1.257 46 W CB -1.345 27.812 29.460 -0.504 0.000 1.120 46 W HN 0.758 nan 8.180 nan 0.000 0.551 47 D N -0.021 120.629 120.400 0.416 0.000 2.092 47 D HA -0.234 4.404 4.640 -0.003 0.000 0.193 47 D C 1.873 178.361 176.300 0.314 0.000 0.994 47 D CA 2.094 56.407 54.000 0.521 0.000 0.828 47 D CB -0.627 40.370 40.800 0.328 0.000 0.963 47 D HN 0.280 nan 8.370 nan 0.000 0.450 48 E N -0.796 119.535 120.200 0.219 0.000 2.150 48 E HA -0.196 4.152 4.350 -0.003 0.000 0.193 48 E C 2.008 178.718 176.600 0.184 0.000 0.985 48 E CA 0.558 57.044 56.400 0.143 0.000 0.814 48 E CB -0.248 29.495 29.700 0.072 0.000 0.752 48 E HN 0.518 nan 8.360 nan 0.000 0.466 49 Y N 0.669 121.038 120.300 0.114 0.000 2.224 49 Y HA -0.226 4.322 4.550 -0.003 0.000 0.289 49 Y C 2.178 178.070 175.900 -0.014 0.000 1.146 49 Y CA 1.381 59.553 58.100 0.119 0.000 1.182 49 Y CB 0.070 38.740 38.460 0.351 0.000 0.983 49 Y HN 0.140 nan 8.280 nan 0.000 0.524 50 T N 0.186 114.846 114.554 0.177 0.000 2.803 50 T HA -0.189 4.160 4.350 -0.003 0.000 0.269 50 T C 1.088 175.695 174.700 -0.155 0.000 1.052 50 T CA 1.528 63.573 62.100 -0.092 0.000 1.136 50 T CB -0.292 68.736 68.868 0.268 0.000 0.864 50 T HN 0.453 nan 8.240 nan 0.000 0.467 51 D N 1.225 121.598 120.400 -0.045 0.000 2.123 51 D HA -0.020 4.619 4.640 -0.003 0.000 0.200 51 D C 2.155 178.412 176.300 -0.072 0.000 0.976 51 D CA 0.886 54.858 54.000 -0.047 0.000 0.831 51 D CB -0.134 40.657 40.800 -0.014 0.000 0.974 51 D HN 0.370 nan 8.370 nan 0.000 0.469 52 K N 0.363 120.675 120.400 -0.146 0.000 2.063 52 K HA -0.093 4.226 4.320 -0.003 0.000 0.208 52 K C 2.182 178.895 176.600 0.188 0.000 1.048 52 K CA 1.335 57.517 56.287 -0.175 0.000 0.928 52 K CB -0.163 31.838 32.500 -0.832 0.000 0.713 52 K HN 0.100 nan 8.250 nan 0.000 0.442 53 T N 1.108 115.770 114.554 0.180 0.000 2.674 53 T HA -0.168 4.180 4.350 -0.003 0.000 0.265 53 T C 2.069 176.779 174.700 0.016 0.000 1.039 53 T CA 1.453 63.653 62.100 0.166 0.000 1.150 53 T CB -0.347 68.364 68.868 -0.261 0.000 0.864 53 T HN 0.318 nan 8.240 nan 0.000 0.427 54 A N 1.362 124.154 122.820 -0.046 0.000 1.940 54 A HA -0.160 4.159 4.320 -0.003 0.000 0.219 54 A C 2.235 179.817 177.584 -0.005 0.000 1.176 54 A CA 1.856 53.875 52.037 -0.030 0.000 0.631 54 A CB -0.691 18.289 19.000 -0.034 0.000 0.814 54 A HN 0.577 nan 8.150 nan 0.000 0.446 55 E N -0.963 119.245 120.200 0.013 0.000 2.038 55 E HA -0.165 4.184 4.350 -0.003 0.000 0.195 55 E C 1.919 178.533 176.600 0.024 0.000 1.000 55 E CA 1.555 57.968 56.400 0.021 0.000 0.803 55 E CB -0.195 29.524 29.700 0.032 0.000 0.750 55 E HN 0.360 nan 8.360 nan 0.000 0.448 56 V N 0.456 120.399 119.914 0.049 0.000 2.788 56 V HA -0.068 4.050 4.120 -0.003 0.000 0.251 56 V C 1.705 177.778 176.094 -0.035 0.000 1.068 56 V CA 0.918 63.224 62.300 0.010 0.000 1.090 56 V CB 0.007 31.836 31.823 0.009 0.000 0.710 56 V HN 0.240 nan 8.190 nan 0.000 0.467 57 L N -0.366 120.837 121.223 -0.034 0.000 2.416 57 L HA 0.199 4.537 4.340 -0.003 0.000 0.216 57 L C 2.693 179.541 176.870 -0.036 0.000 1.098 57 L CA 0.901 55.711 54.840 -0.050 0.000 0.840 57 L CB -0.759 41.268 42.059 -0.054 0.000 0.981 57 L HN 0.360 nan 8.230 nan 0.000 0.462 58 A N 1.459 124.265 122.820 -0.024 0.000 1.892 58 A HA -0.148 4.170 4.320 -0.003 0.000 0.218 58 A C -0.081 177.490 177.584 -0.021 0.000 1.188 58 A CA 1.767 53.792 52.037 -0.019 0.000 0.631 58 A CB -1.761 17.231 19.000 -0.013 0.000 0.822 58 A HN 0.273 nan 8.150 nan 0.000 0.447 59 P HA -0.066 nan 4.420 nan 0.000 0.222 59 P C 0.836 178.119 177.300 -0.029 0.000 1.147 59 P CA 0.642 63.728 63.100 -0.023 0.000 0.790 59 P CB -0.042 31.644 31.700 -0.023 0.000 0.780 60 L N -1.988 119.212 121.223 -0.037 0.000 2.599 60 L HA 0.259 4.598 4.340 -0.003 0.000 0.230 60 L C 1.571 178.420 176.870 -0.034 0.000 1.141 60 L CA 1.171 55.986 54.840 -0.042 0.000 0.877 60 L CB -1.242 40.782 42.059 -0.059 0.000 1.009 60 L HN 0.099 nan 8.230 nan 0.000 0.447 61 G N -1.079 107.704 108.800 -0.027 0.000 2.131 61 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.223 61 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.223 61 G C 0.069 174.956 174.900 -0.021 0.000 0.990 61 G CA 0.006 45.093 45.100 -0.022 0.000 0.671 61 G HN 0.092 nan 8.290 nan 0.000 0.521 62 V N 0.770 120.670 119.914 -0.024 0.000 2.394 62 V HA 0.561 4.679 4.120 -0.003 0.000 0.282 62 V C 0.227 176.311 176.094 -0.016 0.000 1.031 62 V CA -0.816 61.471 62.300 -0.021 0.000 0.881 62 V CB 1.694 33.501 31.823 -0.028 0.000 0.982 62 V HN 0.380 nan 8.190 nan 0.000 0.451 63 N N 4.468 123.162 118.700 -0.011 0.000 2.485 63 N HA 0.364 5.102 4.740 -0.003 0.000 0.243 63 N C -0.933 174.575 175.510 -0.003 0.000 0.987 63 N CA -0.208 52.838 53.050 -0.007 0.000 0.940 63 N CB 1.403 39.888 38.487 -0.005 0.000 1.122 63 N HN 0.396 nan 8.380 nan 0.000 0.509 64 V N 3.154 123.066 119.914 -0.004 0.000 2.407 64 V HA 0.442 4.561 4.120 -0.003 0.000 0.278 64 V C 0.153 176.256 176.094 0.015 0.000 1.037 64 V CA -0.408 61.895 62.300 0.006 0.000 0.900 64 V CB 1.229 33.041 31.823 -0.019 0.000 0.983 64 V HN 0.654 nan 8.190 nan 0.000 0.459 65 T N 3.477 118.050 114.554 0.032 0.000 2.824 65 T HA 0.534 4.882 4.350 -0.003 0.000 0.282 65 T C 0.424 175.164 174.700 0.067 0.000 0.993 65 T CA -0.396 61.721 62.100 0.029 0.000 0.967 65 T CB 1.653 70.526 68.868 0.008 0.000 0.960 65 T HN 0.914 nan 8.240 nan 0.000 0.441 66 G N 1.367 110.211 108.800 0.073 0.000 2.378 66 G HA2 0.349 4.307 3.960 -0.003 0.000 0.255 66 G HA3 0.349 4.307 3.960 -0.003 0.000 0.255 66 G C 0.958 175.886 174.900 0.046 0.000 1.270 66 G CA -0.391 44.811 45.100 0.170 0.000 0.876 66 G HN 0.757 nan 8.290 nan 0.000 0.521 67 I N 1.914 122.516 120.570 0.054 0.000 2.916 67 I HA -0.114 4.054 4.170 -0.003 0.000 0.267 67 I C 2.261 178.447 176.117 0.114 0.000 1.263 67 I CA 0.912 62.217 61.300 0.009 0.000 1.471 67 I CB -0.074 37.861 38.000 -0.107 0.000 1.089 67 I HN 0.716 nan 8.210 nan 0.000 0.468 68 H N -0.863 118.234 119.070 0.045 0.000 2.539 68 H HA 0.248 4.803 4.556 -0.002 0.000 0.269 68 H C 1.363 176.793 175.328 0.170 0.000 0.980 68 H CA 0.158 56.325 56.048 0.199 0.000 1.152 68 H CB -0.342 29.635 29.762 0.359 0.000 1.407 68 H HN 0.309 nan 8.280 nan 0.000 0.564 69 R N 1.106 121.402 120.500 -0.340 0.000 2.509 69 R HA 0.225 4.563 4.340 -0.003 0.000 0.300 69 R C -0.078 176.172 176.300 -0.084 0.000 0.985 69 R CA 0.054 56.005 56.100 -0.249 0.000 1.092 69 R CB 1.334 31.436 30.300 -0.329 0.000 1.237 69 R HN 0.193 nan 8.270 nan 0.000 0.546 70 V N -3.787 116.109 119.914 -0.030 0.000 2.715 70 V HA 0.666 4.784 4.120 -0.003 0.000 0.310 70 V C 0.901 177.009 176.094 0.023 0.000 1.054 70 V CA -0.706 61.593 62.300 -0.001 0.000 0.928 70 V CB 1.825 33.650 31.823 0.004 0.000 1.007 70 V HN 0.032 nan 8.190 nan 0.000 0.437 71 A N 1.820 124.652 122.820 0.020 0.000 1.969 71 A HA 0.016 4.334 4.320 -0.003 0.000 0.218 71 A C 1.072 178.675 177.584 0.032 0.000 1.169 71 A CA 1.817 53.870 52.037 0.027 0.000 0.635 71 A CB -0.372 18.641 19.000 0.021 0.000 0.810 71 A HN 0.992 nan 8.150 nan 0.000 0.445 72 D N -1.553 118.865 120.400 0.029 0.000 2.404 72 D HA 0.260 4.898 4.640 -0.003 0.000 0.267 72 D C -2.033 174.287 176.300 0.033 0.000 1.194 72 D CA -1.919 52.099 54.000 0.030 0.000 0.910 72 D CB 1.345 42.158 40.800 0.023 0.000 1.090 72 D HN 0.047 nan 8.370 nan 0.000 0.511 73 P HA -0.149 nan 4.420 nan 0.000 0.218 73 P C 1.684 179.009 177.300 0.041 0.000 1.149 73 P CA 0.219 63.351 63.100 0.052 0.000 0.817 73 P CB 0.728 32.480 31.700 0.087 0.000 0.785 74 L N 0.480 121.725 121.223 0.037 0.000 2.017 74 L HA -0.051 4.287 4.340 -0.003 0.000 0.208 74 L C 2.517 179.400 176.870 0.023 0.000 1.073 74 L CA 2.203 57.061 54.840 0.030 0.000 0.745 74 L CB -1.626 40.448 42.059 0.026 0.000 0.894 74 L HN -0.083 nan 8.230 nan 0.000 0.432 75 A N -0.604 122.228 122.820 0.021 0.000 1.969 75 A HA -0.046 4.272 4.320 -0.003 0.000 0.218 75 A C 2.440 180.033 177.584 0.015 0.000 1.169 75 A CA 1.627 53.674 52.037 0.017 0.000 0.635 75 A CB -1.103 17.906 19.000 0.015 0.000 0.810 75 A HN 0.587 nan 8.150 nan 0.000 0.445 76 A N 0.026 122.856 122.820 0.017 0.000 1.908 76 A HA -0.114 4.204 4.320 -0.003 0.000 0.218 76 A C 2.110 179.700 177.584 0.011 0.000 1.181 76 A CA 1.609 53.654 52.037 0.013 0.000 0.627 76 A CB -0.580 18.428 19.000 0.013 0.000 0.818 76 A HN 0.492 nan 8.150 nan 0.000 0.445 77 I N -0.464 120.115 120.570 0.014 0.000 2.252 77 I HA -0.244 3.924 4.170 -0.003 0.000 0.245 77 I C 2.431 178.557 176.117 0.015 0.000 1.102 77 I CA 1.529 62.837 61.300 0.014 0.000 1.385 77 I CB -0.377 37.634 38.000 0.019 0.000 1.064 77 I HN 0.414 nan 8.210 nan 0.000 0.414 78 E N 0.558 120.767 120.200 0.015 0.000 2.160 78 E HA -0.206 4.142 4.350 -0.003 0.000 0.195 78 E C 1.724 178.331 176.600 0.012 0.000 0.991 78 E CA 0.848 57.257 56.400 0.014 0.000 0.810 78 E CB 0.089 29.797 29.700 0.013 0.000 0.742 78 E HN 0.313 nan 8.360 nan 0.000 0.466 79 K N -0.021 120.386 120.400 0.011 0.000 2.361 79 K HA 0.201 4.519 4.320 -0.003 0.000 0.194 79 K C 0.492 177.097 176.600 0.008 0.000 1.032 79 K CA 0.089 56.381 56.287 0.009 0.000 1.048 79 K CB 0.422 32.927 32.500 0.008 0.000 0.842 79 K HN -0.007 nan 8.250 nan 0.000 0.526 80 A N 1.688 124.513 122.820 0.009 0.000 2.462 80 A HA 0.059 4.377 4.320 -0.003 0.000 0.243 80 A C 0.744 178.334 177.584 0.009 0.000 1.076 80 A CA 0.002 52.043 52.037 0.007 0.000 0.773 80 A CB 0.273 19.276 19.000 0.005 0.000 1.010 80 A HN 0.228 nan 8.150 nan 0.000 0.493 81 E N 0.682 120.886 120.200 0.006 0.000 2.400 81 E HA 0.187 4.535 4.350 -0.003 0.000 0.195 81 E C -0.524 176.081 176.600 0.008 0.000 1.012 81 E CA 0.588 56.992 56.400 0.007 0.000 0.875 81 E CB 0.170 29.872 29.700 0.003 0.000 0.859 81 E HN 0.700 nan 8.360 nan 0.000 0.498 82 I N 1.165 121.737 120.570 0.003 0.000 2.656 82 I HA 0.335 4.503 4.170 -0.003 0.000 0.292 82 I C -0.908 175.197 176.117 -0.020 0.000 1.144 82 I CA -0.674 60.622 61.300 -0.006 0.000 1.038 82 I CB 2.468 40.459 38.000 -0.015 0.000 1.244 82 I HN -0.152 nan 8.210 nan 0.000 0.420 83 I N 6.448 126.992 120.570 -0.043 0.000 2.389 83 I HA 0.484 4.653 4.170 -0.003 0.000 0.288 83 I C -0.697 175.256 176.117 -0.273 0.000 0.999 83 I CA -0.458 60.782 61.300 -0.100 0.000 1.129 83 I CB 1.650 39.648 38.000 -0.004 0.000 1.288 83 I HN 0.331 nan 8.210 nan 0.000 0.444 84 I N 6.916 127.340 120.570 -0.243 0.000 2.406 84 I HA 0.428 4.596 4.170 -0.003 0.000 0.290 84 I C -0.706 175.126 176.117 -0.477 0.000 0.999 84 I CA -0.885 60.255 61.300 -0.267 0.000 1.124 84 I CB 2.015 40.063 38.000 0.080 0.000 1.289 84 I HN 0.157 nan 8.210 nan 0.000 0.441 85 V N 5.284 124.773 119.914 -0.707 0.000 2.376 85 V HA 0.508 4.626 4.120 -0.003 0.000 0.287 85 V C 0.674 176.135 176.094 -1.056 0.000 1.015 85 V CA -0.551 61.268 62.300 -0.802 0.000 0.834 85 V CB 1.366 32.869 31.823 -0.533 0.000 1.001 85 V HN 0.902 nan 8.190 nan 0.000 0.428 86 G N 2.971 111.102 108.800 -1.114 0.000 2.562 86 G HA2 0.563 4.521 3.960 -0.003 0.000 0.275 86 G HA3 0.563 4.521 3.960 -0.003 0.000 0.275 86 G C 0.441 175.016 174.900 -0.541 0.000 1.196 86 G CA 0.103 44.557 45.100 -1.077 0.000 0.908 86 G HN 0.966 nan 8.290 nan 0.000 0.524 87 G N -1.948 106.738 108.800 -0.191 0.000 2.580 87 G HA2 0.661 4.619 3.960 -0.003 0.000 0.278 87 G HA3 0.661 4.619 3.960 -0.003 0.000 0.278 87 G C 0.456 175.528 174.900 0.286 0.000 1.212 87 G CA 0.494 45.696 45.100 0.170 0.000 0.939 87 G HN 1.826 nan 8.290 nan 0.000 0.513 88 G N -0.610 108.323 108.800 0.221 0.000 2.288 88 G HA2 -0.034 3.924 3.960 -0.003 0.000 0.227 88 G HA3 -0.034 3.924 3.960 -0.003 0.000 0.227 88 G C -0.788 174.198 174.900 0.143 0.000 1.339 88 G CA -0.275 44.928 45.100 0.171 0.000 1.057 88 G HN 0.853 nan 8.290 nan 0.000 0.470 89 N N 0.815 119.601 118.700 0.145 0.000 2.422 89 N HA 0.308 5.047 4.740 -0.003 0.000 0.264 89 N C 1.372 176.961 175.510 0.132 0.000 1.063 89 N CA 0.608 53.751 53.050 0.156 0.000 0.959 89 N CB 1.303 39.898 38.487 0.180 0.000 1.087 89 N HN 0.450 nan 8.380 nan 0.000 0.483 90 T N 3.709 118.305 114.554 0.070 0.000 2.788 90 T HA -0.075 4.274 4.350 -0.003 0.000 0.268 90 T C 1.417 176.052 174.700 -0.109 0.000 1.044 90 T CA 1.306 63.362 62.100 -0.073 0.000 1.139 90 T CB -0.186 68.552 68.868 -0.218 0.000 0.867 90 T HN 0.503 nan 8.240 nan 0.000 0.454 91 F N 1.311 121.266 119.950 0.009 0.000 2.146 91 F HA -0.045 4.479 4.527 -0.005 0.000 0.298 91 F C 2.792 178.621 175.800 0.049 0.000 1.096 91 F CA 1.025 59.036 58.000 0.018 0.000 1.275 91 F CB -0.502 38.510 39.000 0.019 0.000 1.008 91 F HN 0.125 nan 8.300 nan 0.000 0.480 92 Q N 0.390 120.341 119.800 0.253 0.000 2.119 92 Q HA -0.200 4.138 4.340 -0.003 0.000 0.201 92 Q C 2.194 178.279 176.000 0.142 0.000 0.972 92 Q CA 1.233 57.150 55.803 0.190 0.000 0.847 92 Q CB -0.247 28.618 28.738 0.211 0.000 0.903 92 Q HN 0.432 nan 8.270 nan 0.000 0.433 93 L N 0.545 121.840 121.223 0.120 0.000 2.012 93 L HA -0.173 4.165 4.340 -0.003 0.000 0.210 93 L C 2.095 179.001 176.870 0.059 0.000 1.073 93 L CA 1.631 56.525 54.840 0.089 0.000 0.748 93 L CB -0.844 41.232 42.059 0.028 0.000 0.891 93 L HN 0.392 nan 8.230 nan 0.000 0.431 94 L N -0.165 121.079 121.223 0.035 0.000 2.056 94 L HA -0.181 4.157 4.340 -0.003 0.000 0.207 94 L C 2.587 179.481 176.870 0.039 0.000 1.078 94 L CA 2.144 57.001 54.840 0.029 0.000 0.749 94 L CB -0.923 41.142 42.059 0.010 0.000 0.901 94 L HN 0.443 nan 8.230 nan 0.000 0.433 95 K N -0.742 119.697 120.400 0.065 0.000 2.009 95 K HA -0.207 4.111 4.320 -0.003 0.000 0.210 95 K C 1.972 178.551 176.600 -0.036 0.000 1.049 95 K CA 1.771 58.087 56.287 0.047 0.000 0.929 95 K CB -0.107 32.442 32.500 0.082 0.000 0.714 95 K HN 0.314 nan 8.250 nan 0.000 0.440 96 E N 0.415 120.553 120.200 -0.104 0.000 2.077 96 E HA -0.125 4.223 4.350 -0.003 0.000 0.193 96 E C 2.203 178.591 176.600 -0.353 0.000 0.989 96 E CA 1.163 57.352 56.400 -0.350 0.000 0.800 96 E CB -0.207 29.066 29.700 -0.711 0.000 0.746 96 E HN 0.278 nan 8.360 nan 0.000 0.452 97 S N 0.780 116.392 115.700 -0.147 0.000 2.368 97 S HA -0.165 4.304 4.470 -0.003 0.000 0.225 97 S C 1.974 176.556 174.600 -0.029 0.000 1.030 97 S CA 1.289 59.477 58.200 -0.020 0.000 0.999 97 S CB -0.118 63.117 63.200 0.059 0.000 0.844 97 S HN 0.228 nan 8.310 nan 0.000 0.459 98 R N 1.189 121.674 120.500 -0.024 0.000 2.066 98 R HA -0.053 4.285 4.340 -0.003 0.000 0.232 98 R C 2.121 178.406 176.300 -0.024 0.000 1.131 98 R CA 1.480 57.574 56.100 -0.010 0.000 0.955 98 R CB -0.199 30.107 30.300 0.010 0.000 0.851 98 R HN 0.422 nan 8.270 nan 0.000 0.432 99 E N 0.018 120.191 120.200 -0.045 0.000 2.118 99 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 99 E C 1.950 178.520 176.600 -0.050 0.000 0.992 99 E CA 1.192 57.565 56.400 -0.045 0.000 0.804 99 E CB 0.027 29.693 29.700 -0.056 0.000 0.741 99 E HN 0.338 nan 8.360 nan 0.000 0.458 100 R N -0.459 119.991 120.500 -0.084 0.000 2.323 100 R HA 0.041 4.379 4.340 -0.003 0.000 0.198 100 R C 1.046 177.338 176.300 -0.013 0.000 0.988 100 R CA 0.469 56.535 56.100 -0.058 0.000 1.041 100 R CB 0.250 30.486 30.300 -0.106 0.000 0.926 100 R HN 0.213 nan 8.270 nan 0.000 0.476 101 G N 1.080 109.874 108.800 -0.010 0.000 2.198 101 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.260 101 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.260 101 G C 0.451 175.361 174.900 0.016 0.000 1.025 101 G CA 0.070 45.173 45.100 0.005 0.000 0.769 101 G HN 0.330 nan 8.290 nan 0.000 0.507 102 L N -1.339 119.898 121.223 0.024 0.000 2.638 102 L HA 0.317 4.656 4.340 -0.003 0.000 0.232 102 L C 2.528 179.419 176.870 0.035 0.000 1.099 102 L CA -0.017 54.847 54.840 0.041 0.000 0.883 102 L CB -0.152 41.956 42.059 0.081 0.000 1.136 102 L HN 0.269 nan 8.230 nan 0.000 0.492 103 L N 1.134 122.372 121.223 0.025 0.000 1.976 103 L HA -0.129 4.209 4.340 -0.003 0.000 0.209 103 L C 2.718 179.596 176.870 0.012 0.000 1.071 103 L CA 2.299 57.151 54.840 0.020 0.000 0.746 103 L CB -0.558 41.509 42.059 0.014 0.000 0.890 103 L HN 0.185 nan 8.230 nan 0.000 0.432 104 A N -0.482 122.343 122.820 0.009 0.000 1.902 104 A HA -0.093 4.225 4.320 -0.003 0.000 0.217 104 A C 0.035 177.624 177.584 0.008 0.000 1.181 104 A CA 1.807 53.847 52.037 0.005 0.000 0.623 104 A CB -2.009 16.994 19.000 0.004 0.000 0.818 104 A HN 0.419 nan 8.150 nan 0.000 0.443 105 P HA -0.153 nan 4.420 nan 0.000 0.216 105 P C 1.707 179.019 177.300 0.021 0.000 1.150 105 P CA 1.300 64.410 63.100 0.017 0.000 0.837 105 P CB -0.164 31.549 31.700 0.021 0.000 0.786 106 M N -1.303 118.314 119.600 0.027 0.000 2.086 106 M HA -0.139 4.339 4.480 -0.003 0.000 0.261 106 M C 2.158 178.475 176.300 0.028 0.000 1.067 106 M CA 2.039 57.365 55.300 0.042 0.000 1.116 106 M CB -0.892 31.746 32.600 0.063 0.000 1.348 106 M HN -0.093 nan 8.290 nan 0.000 0.407 107 A N 0.417 123.238 122.820 0.001 0.000 1.902 107 A HA -0.192 4.127 4.320 -0.003 0.000 0.217 107 A C 1.686 179.264 177.584 -0.010 0.000 1.181 107 A CA 2.001 54.023 52.037 -0.025 0.000 0.623 107 A CB -0.750 18.230 19.000 -0.034 0.000 0.818 107 A HN 0.396 nan 8.150 nan 0.000 0.443 108 D N -0.731 119.669 120.400 0.000 0.000 2.123 108 D HA -0.155 4.483 4.640 -0.003 0.000 0.196 108 D C 2.101 178.407 176.300 0.010 0.000 0.992 108 D CA 1.558 55.560 54.000 0.004 0.000 0.833 108 D CB -0.267 40.536 40.800 0.006 0.000 0.954 108 D HN 0.365 nan 8.370 nan 0.000 0.455 109 R N 0.692 121.203 120.500 0.018 0.000 2.092 109 R HA -0.045 4.293 4.340 -0.003 0.000 0.231 109 R C 2.051 178.369 176.300 0.030 0.000 1.119 109 R CA 0.769 56.883 56.100 0.024 0.000 0.970 109 R CB -0.622 29.696 30.300 0.030 0.000 0.864 109 R HN 0.032 nan 8.270 nan 0.000 0.440 110 V N 0.938 120.873 119.914 0.036 0.000 2.358 110 V HA -0.190 3.929 4.120 -0.003 0.000 0.246 110 V C 2.044 178.150 176.094 0.020 0.000 1.047 110 V CA 1.928 64.252 62.300 0.041 0.000 1.035 110 V CB -0.401 31.442 31.823 0.034 0.000 0.658 110 V HN 0.331 nan 8.190 nan 0.000 0.452 111 K N 0.022 120.427 120.400 0.007 0.000 2.152 111 K HA -0.123 4.195 4.320 -0.003 0.000 0.206 111 K C 2.034 178.640 176.600 0.010 0.000 1.048 111 K CA 1.210 57.500 56.287 0.005 0.000 0.933 111 K CB -0.189 32.310 32.500 -0.002 0.000 0.721 111 K HN 0.388 nan 8.250 nan 0.000 0.447 112 R N -0.561 119.946 120.500 0.012 0.000 2.325 112 R HA 0.024 4.362 4.340 -0.003 0.000 0.214 112 R C 0.829 177.139 176.300 0.015 0.000 0.961 112 R CA 0.516 56.623 56.100 0.012 0.000 1.086 112 R CB 0.517 30.824 30.300 0.011 0.000 1.037 112 R HN 0.424 nan 8.270 nan 0.000 0.493 113 G N -0.343 108.469 108.800 0.020 0.000 2.255 113 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.196 113 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.196 113 G C 0.218 175.134 174.900 0.027 0.000 0.998 113 G CA -0.246 44.867 45.100 0.022 0.000 0.656 113 G HN 0.437 nan 8.290 nan 0.000 0.490 114 A N 0.402 123.242 122.820 0.033 0.000 2.445 114 A HA 0.678 4.996 4.320 -0.003 0.000 0.242 114 A C 0.369 177.987 177.584 0.057 0.000 1.075 114 A CA 0.269 52.330 52.037 0.039 0.000 0.777 114 A CB 0.655 19.681 19.000 0.044 0.000 1.013 114 A HN 1.557 nan 8.150 nan 0.000 0.493 115 L N 2.028 123.278 121.223 0.046 0.000 2.319 115 L HA 0.430 4.768 4.340 -0.003 0.000 0.280 115 L C -0.626 176.295 176.870 0.086 0.000 1.099 115 L CA 0.071 54.945 54.840 0.057 0.000 0.828 115 L CB 0.251 42.322 42.059 0.020 0.000 1.150 115 L HN 0.577 nan 8.230 nan 0.000 0.442 116 Y N 5.860 126.149 120.300 -0.018 0.000 2.328 116 Y HA 0.659 5.206 4.550 -0.004 0.000 0.337 116 Y C -0.701 175.183 175.900 -0.027 0.000 1.008 116 Y CA -0.627 57.456 58.100 -0.028 0.000 1.129 116 Y CB 0.952 39.394 38.460 -0.030 0.000 1.185 116 Y HN 0.585 nan 8.280 nan 0.000 0.476 117 I N 6.101 126.415 120.570 -0.427 0.000 2.418 117 I HA 0.612 4.780 4.170 -0.003 0.000 0.287 117 I C -0.019 175.817 176.117 -0.468 0.000 1.008 117 I CA -0.632 60.517 61.300 -0.252 0.000 1.104 117 I CB 1.844 39.790 38.000 -0.090 0.000 1.264 117 I HN 0.810 nan 8.210 nan 0.000 0.438 118 G N 5.238 113.911 108.800 -0.211 0.000 2.682 118 G HA2 0.650 4.608 3.960 -0.003 0.000 0.300 118 G HA3 0.650 4.608 3.960 -0.003 0.000 0.300 118 G C -2.066 172.878 174.900 0.073 0.000 1.391 118 G CA -0.596 44.363 45.100 -0.235 0.000 0.990 118 G HN 0.668 nan 8.290 nan 0.000 0.501 119 W N 1.318 122.610 121.300 -0.013 0.000 2.844 119 W HA 0.771 5.429 4.660 -0.004 0.000 0.340 119 W C 0.681 177.250 176.519 0.083 0.000 1.093 119 W CA -0.483 56.876 57.345 0.024 0.000 1.212 119 W CB 1.376 30.842 29.460 0.010 0.000 1.422 119 W HN 1.240 nan 8.180 nan 0.000 0.515 120 S N 1.007 116.862 115.700 0.259 0.000 4.112 120 S HA -0.451 4.017 4.470 -0.003 0.000 0.602 120 S C 1.708 176.390 174.600 0.136 0.000 1.939 120 S CA 3.410 61.753 58.200 0.237 0.000 4.230 120 S CB -1.679 61.827 63.200 0.509 0.000 0.245 120 S HN 1.909 nan 8.310 nan 0.000 0.530 121 A N 1.055 123.948 122.820 0.122 0.000 1.948 121 A HA 0.063 4.381 4.320 -0.003 0.000 0.220 121 A C 2.591 180.156 177.584 -0.033 0.000 1.177 121 A CA 2.706 54.763 52.037 0.032 0.000 0.636 121 A CB -1.693 17.323 19.000 0.027 0.000 0.815 121 A HN 1.737 nan 8.150 nan 0.000 0.449 122 G N -1.058 107.669 108.800 -0.121 0.000 2.443 122 G HA2 0.082 4.041 3.960 -0.003 0.000 0.219 122 G HA3 0.082 4.041 3.960 -0.003 0.000 0.219 122 G C 1.597 176.526 174.900 0.049 0.000 1.131 122 G CA 1.247 46.268 45.100 -0.132 0.000 0.775 122 G HN 0.790 nan 8.290 nan 0.000 0.547 123 A N 1.191 124.040 122.820 0.049 0.000 1.898 123 A HA 0.023 4.341 4.320 -0.003 0.000 0.214 123 A C 2.112 179.722 177.584 0.042 0.000 1.183 123 A CA 1.535 53.617 52.037 0.075 0.000 0.622 123 A CB -0.485 18.550 19.000 0.060 0.000 0.824 123 A HN 0.443 nan 8.150 nan 0.000 0.444 124 N N -0.405 118.311 118.700 0.027 0.000 2.104 124 N HA -0.174 4.564 4.740 -0.003 0.000 0.190 124 N C 1.537 177.038 175.510 -0.014 0.000 1.024 124 N CA 1.325 54.376 53.050 0.001 0.000 0.853 124 N CB -0.241 38.226 38.487 -0.033 0.000 1.008 124 N HN 0.357 nan 8.380 nan 0.000 0.424 125 L N 0.794 122.014 121.223 -0.006 0.000 2.265 125 L HA -0.050 4.288 4.340 -0.003 0.000 0.215 125 L C 1.973 178.809 176.870 -0.056 0.000 1.117 125 L CA 1.015 55.847 54.840 -0.014 0.000 0.782 125 L CB -0.387 41.688 42.059 0.027 0.000 0.914 125 L HN 0.125 nan 8.230 nan 0.000 0.441 126 A N -1.945 120.823 122.820 -0.085 0.000 2.119 126 A HA -0.018 4.301 4.320 -0.003 0.000 0.217 126 A C 1.418 178.963 177.584 -0.064 0.000 1.153 126 A CA 0.640 52.544 52.037 -0.220 0.000 0.692 126 A CB -1.004 17.828 19.000 -0.280 0.000 0.799 126 A HN 0.474 nan 8.150 nan 0.000 0.458 127 C N -1.319 117.985 119.300 0.006 0.000 2.560 127 C HA 0.304 4.762 4.460 -0.003 0.000 0.334 127 C C -0.705 174.282 174.990 -0.005 0.000 1.404 127 C CA -0.641 58.404 59.018 0.046 0.000 2.410 127 C CB 0.379 28.157 27.740 0.063 0.000 2.268 127 C HN 0.332 nan 8.230 nan 0.000 0.673 128 P HA -0.005 nan 4.420 nan 0.000 0.217 128 P C 0.441 177.742 177.300 0.001 0.000 1.150 128 P CA 1.686 64.777 63.100 -0.016 0.000 0.832 128 P CB 0.055 31.741 31.700 -0.024 0.000 0.787 129 T N -4.205 110.352 114.554 0.004 0.000 2.787 129 T HA 0.454 4.802 4.350 -0.003 0.000 0.297 129 T C 0.329 175.007 174.700 -0.037 0.000 1.221 129 T CA -0.864 61.245 62.100 0.016 0.000 1.006 129 T CB 0.815 69.721 68.868 0.062 0.000 1.328 129 T HN -0.001 nan 8.240 nan 0.000 0.509 130 I N -1.568 118.940 120.570 -0.104 0.000 3.884 130 I HA 0.416 4.584 4.170 -0.003 0.000 0.330 130 I C 1.661 177.599 176.117 -0.299 0.000 1.451 130 I CA -0.781 60.377 61.300 -0.238 0.000 1.165 130 I CB -0.223 37.532 38.000 -0.408 0.000 1.097 130 I HN 0.461 nan 8.210 nan 0.000 0.404 131 R N 1.237 121.644 120.500 -0.155 0.000 2.285 131 R HA -0.035 4.303 4.340 -0.003 0.000 0.213 131 R C 1.252 177.508 176.300 -0.074 0.000 1.068 131 R CA 1.580 57.615 56.100 -0.107 0.000 1.004 131 R CB -0.218 30.098 30.300 0.027 0.000 0.873 131 R HN 0.636 nan 8.270 nan 0.000 0.467 132 T N -3.395 111.121 114.554 -0.063 0.000 3.176 132 T HA 0.068 4.416 4.350 -0.003 0.000 0.263 132 T C 0.535 175.229 174.700 -0.009 0.000 1.021 132 T CA -0.387 61.705 62.100 -0.014 0.000 0.905 132 T CB 0.555 69.439 68.868 0.027 0.000 1.057 132 T HN -0.118 nan 8.240 nan 0.000 0.558 133 T N 1.744 116.250 114.554 -0.080 0.000 2.898 133 T HA 0.179 4.527 4.350 -0.003 0.000 0.301 133 T C 1.016 175.732 174.700 0.027 0.000 1.049 133 T CA -0.467 61.603 62.100 -0.050 0.000 1.095 133 T CB 0.327 69.076 68.868 -0.198 0.000 0.976 133 T HN 0.208 nan 8.240 nan 0.000 0.539 134 N N 2.562 121.308 118.700 0.078 0.000 2.280 134 N HA 0.061 4.799 4.740 -0.003 0.000 0.192 134 N C -0.381 175.188 175.510 0.098 0.000 1.109 134 N CA -0.016 53.085 53.050 0.085 0.000 0.855 134 N CB 0.230 38.769 38.487 0.087 0.000 0.974 134 N HN 0.616 nan 8.380 nan 0.000 0.482 135 D N 1.014 121.498 120.400 0.139 0.000 2.357 135 D HA 0.047 4.686 4.640 -0.003 0.000 0.242 135 D C 0.470 176.933 176.300 0.272 0.000 1.153 135 D CA 0.032 54.152 54.000 0.200 0.000 0.918 135 D CB 1.225 42.172 40.800 0.245 0.000 1.181 135 D HN -0.020 nan 8.370 nan 0.000 0.435 136 M N 2.178 121.865 119.600 0.145 0.000 2.235 136 M HA 0.197 4.675 4.480 -0.003 0.000 0.351 136 M C -2.129 174.037 176.300 -0.223 0.000 1.178 136 M CA -1.423 53.877 55.300 0.000 0.000 1.143 136 M CB 1.336 33.925 32.600 -0.019 0.000 1.530 136 M HN -0.000 nan 8.290 nan 0.000 0.461 137 P HA 0.085 nan 4.420 nan 0.000 0.237 137 P C 0.472 177.442 177.300 -0.550 0.000 1.788 137 P CA 0.156 62.505 63.100 -1.252 0.000 1.061 137 P CB -1.017 30.095 31.700 -0.980 0.000 1.967 138 I N 0.695 121.079 120.570 -0.310 0.000 2.676 138 I HA 0.004 4.172 4.170 -0.003 0.000 0.259 138 I C 0.430 176.508 176.117 -0.066 0.000 1.194 138 I CA 0.359 61.589 61.300 -0.116 0.000 1.473 138 I CB -0.134 37.853 38.000 -0.023 0.000 1.096 138 I HN -0.060 nan 8.210 nan 0.000 0.443 139 V N -1.830 118.055 119.914 -0.049 0.000 3.087 139 V HA 0.515 4.634 4.120 -0.003 0.000 0.306 139 V C -1.355 174.778 176.094 0.065 0.000 1.187 139 V CA -0.891 61.424 62.300 0.024 0.000 0.999 139 V CB 1.883 33.753 31.823 0.078 0.000 1.049 139 V HN 0.066 nan 8.190 nan 0.000 0.431 140 D N 4.493 124.941 120.400 0.080 0.000 2.316 140 D HA 0.456 5.094 4.640 -0.003 0.000 0.245 140 D C -1.491 174.915 176.300 0.177 0.000 1.171 140 D CA -2.048 52.036 54.000 0.141 0.000 0.856 140 D CB 2.113 42.960 40.800 0.079 0.000 1.090 140 D HN 0.536 nan 8.370 nan 0.000 0.476 141 P HA 0.016 nan 4.420 nan 0.000 0.249 141 P C -0.638 176.751 177.300 0.148 0.000 1.229 141 P CA -0.004 63.227 63.100 0.219 0.000 0.788 141 P CB 0.197 32.069 31.700 0.286 0.000 1.072 142 N N 0.232 119.004 118.700 0.121 0.000 2.746 142 N HA -0.123 4.615 4.740 -0.003 0.000 0.250 142 N C 0.398 175.929 175.510 0.036 0.000 1.055 142 N CA 1.752 54.831 53.050 0.048 0.000 0.699 142 N CB -1.831 36.675 38.487 0.033 0.000 0.919 142 N HN 0.551 nan 8.380 nan 0.000 0.548 143 G N -1.229 107.588 108.800 0.028 0.000 2.627 143 G HA2 -0.021 3.937 3.960 -0.003 0.000 0.680 143 G HA3 -0.021 3.937 3.960 -0.003 0.000 0.680 143 G C 0.067 175.111 174.900 0.239 0.000 1.341 143 G CA -0.589 44.517 45.100 0.011 0.000 0.835 143 G HN 0.146 nan 8.290 nan 0.000 0.643 144 F N 0.012 119.977 119.950 0.024 0.000 2.727 144 F HA 0.147 4.673 4.527 -0.001 0.000 0.302 144 F C 0.993 176.781 175.800 -0.019 0.000 1.097 144 F CA -0.612 57.389 58.000 0.002 0.000 1.330 144 F CB 0.477 39.485 39.000 0.013 0.000 1.084 144 F HN 0.272 nan 8.300 nan 0.000 0.578 145 D N 1.235 121.730 120.400 0.159 0.000 2.414 145 D HA 0.310 4.949 4.640 -0.003 0.000 0.242 145 D C 0.225 176.554 176.300 0.049 0.000 1.129 145 D CA 0.340 54.386 54.000 0.077 0.000 0.885 145 D CB 1.495 42.321 40.800 0.044 0.000 1.198 145 D HN 0.184 nan 8.370 nan 0.000 0.437 146 A N 1.825 124.656 122.820 0.018 0.000 3.837 146 A HA 0.433 4.751 4.320 -0.003 0.000 0.167 146 A C 1.256 178.827 177.584 -0.021 0.000 0.997 146 A CA -0.501 51.533 52.037 -0.005 0.000 0.865 146 A CB -0.160 18.826 19.000 -0.023 0.000 1.484 146 A HN 0.510 nan 8.150 nan 0.000 0.688 147 L N -0.855 120.339 121.223 -0.049 0.000 2.217 147 L HA -0.011 4.327 4.340 -0.003 0.000 0.211 147 L C 0.539 177.367 176.870 -0.069 0.000 1.107 147 L CA 1.419 56.215 54.840 -0.074 0.000 0.783 147 L CB -0.346 41.624 42.059 -0.149 0.000 0.919 147 L HN 0.812 nan 8.230 nan 0.000 0.442 148 D N -0.859 119.507 120.400 -0.058 0.000 2.870 148 D HA -0.209 4.429 4.640 -0.003 0.000 0.228 148 D C 0.806 177.074 176.300 -0.053 0.000 1.147 148 D CA 0.554 54.526 54.000 -0.046 0.000 0.757 148 D CB -1.059 39.720 40.800 -0.035 0.000 1.091 148 D HN 0.237 nan 8.370 nan 0.000 0.429 149 L N -1.136 120.046 121.223 -0.068 0.000 2.253 149 L HA 0.199 4.538 4.340 -0.003 0.000 0.205 149 L C 1.262 178.153 176.870 0.034 0.000 1.078 149 L CA 0.276 55.081 54.840 -0.058 0.000 0.805 149 L CB 0.067 42.033 42.059 -0.155 0.000 0.963 149 L HN 0.197 nan 8.230 nan 0.000 0.459 150 F N 2.114 121.988 119.950 -0.128 0.000 2.427 150 F HA 0.348 4.873 4.527 -0.003 0.000 0.346 150 F C -1.658 174.087 175.800 -0.091 0.000 1.120 150 F CA -2.295 55.642 58.000 -0.105 0.000 1.033 150 F CB 1.694 40.624 39.000 -0.117 0.000 1.126 150 F HN -0.237 nan 8.300 nan 0.000 0.462 151 P HA -0.038 nan 4.420 nan 0.000 0.233 151 P C -0.180 176.862 177.300 -0.430 0.000 1.167 151 P CA 0.978 63.827 63.100 -0.418 0.000 0.770 151 P CB 0.455 31.955 31.700 -0.333 0.000 0.837 152 L N -0.362 120.425 121.223 -0.728 0.000 2.358 152 L HA 0.368 4.707 4.340 -0.003 0.000 0.268 152 L C 0.716 177.536 176.870 -0.083 0.000 1.032 152 L CA -1.106 53.510 54.840 -0.373 0.000 0.805 152 L CB 0.582 42.380 42.059 -0.436 0.000 1.253 152 L HN -0.227 nan 8.230 nan 0.000 0.452 153 Q N 2.075 121.871 119.800 -0.007 0.000 2.274 153 Q HA 0.500 4.838 4.340 -0.003 0.000 0.256 153 Q C -0.690 175.364 176.000 0.090 0.000 0.927 153 Q CA -0.136 55.697 55.803 0.050 0.000 0.939 153 Q CB 2.118 30.877 28.738 0.036 0.000 1.201 153 Q HN 0.448 nan 8.270 nan 0.000 0.426 154 I N 2.297 122.928 120.570 0.102 0.000 2.359 154 I HA 0.212 4.381 4.170 -0.003 0.000 0.294 154 I C 0.580 176.752 176.117 0.091 0.000 0.987 154 I CA -0.396 60.959 61.300 0.092 0.000 1.225 154 I CB 1.130 39.167 38.000 0.062 0.000 1.366 154 I HN 0.395 nan 8.210 nan 0.000 0.466 155 N N 8.688 127.462 118.700 0.125 0.000 2.609 155 N HA 0.340 5.078 4.740 -0.003 0.000 0.234 155 N C -2.682 172.954 175.510 0.211 0.000 1.001 155 N CA -1.529 51.622 53.050 0.169 0.000 0.926 155 N CB 1.426 40.043 38.487 0.217 0.000 1.130 155 N HN 0.265 nan 8.380 nan 0.000 0.510 156 P HA 0.104 nan 4.420 nan 0.000 0.277 156 P C -0.584 176.830 177.300 0.190 0.000 1.271 156 P CA 0.372 63.526 63.100 0.091 0.000 0.795 156 P CB 0.525 32.202 31.700 -0.039 0.000 1.101 157 H N -3.183 116.008 119.070 0.201 0.000 2.741 157 H HA -0.207 4.347 4.556 -0.004 0.000 0.305 157 H C -0.071 175.357 175.328 0.168 0.000 1.169 157 H CA 0.272 56.418 56.048 0.164 0.000 1.144 157 H CB -2.316 27.520 29.762 0.124 0.000 1.397 157 H HN 0.384 nan 8.280 nan 0.000 0.409 158 F N 1.526 121.582 119.950 0.176 0.000 2.538 158 F HA 0.347 4.880 4.527 0.010 0.000 0.371 158 F C 0.706 176.603 175.800 0.162 0.000 1.087 158 F CA 0.947 59.052 58.000 0.175 0.000 1.250 158 F CB 1.100 40.230 39.000 0.217 0.000 1.110 158 F HN 0.161 nan 8.300 nan 0.000 0.570 159 T N 5.180 119.151 114.554 -0.971 0.000 3.047 159 T HA 0.291 4.639 4.350 -0.003 0.000 0.340 159 T C -1.433 172.739 174.700 -0.880 0.000 1.421 159 T CA -0.771 60.879 62.100 -0.749 0.000 1.090 159 T CB 0.954 69.670 68.868 -0.253 0.000 1.292 159 T HN 0.773 nan 8.240 nan 0.000 0.480 171 R N 1.356 121.799 120.500 -0.095 0.000 2.081 171 R HA 0.018 4.357 4.340 -0.003 0.000 0.235 171 R C 2.058 178.301 176.300 -0.094 0.000 1.131 171 R CA 2.919 58.970 56.100 -0.082 0.000 0.960 171 R CB -0.409 29.808 30.300 -0.138 0.000 0.856 171 R HN 0.748 nan 8.270 nan 0.000 0.436 172 E N -0.149 119.984 120.200 -0.111 0.000 2.110 172 E HA -0.255 4.093 4.350 -0.003 0.000 0.193 172 E C 1.889 178.371 176.600 -0.197 0.000 0.988 172 E CA 1.383 57.628 56.400 -0.259 0.000 0.804 172 E CB 0.007 29.633 29.700 -0.124 0.000 0.745 172 E HN 0.515 nan 8.360 nan 0.000 0.458 173 Q N -0.110 119.627 119.800 -0.106 0.000 2.124 173 Q HA -0.140 4.199 4.340 -0.003 0.000 0.202 173 Q C 2.297 178.255 176.000 -0.070 0.000 0.977 173 Q CA 1.395 57.155 55.803 -0.072 0.000 0.850 173 Q CB -0.001 28.710 28.738 -0.046 0.000 0.901 173 Q HN 0.216 nan 8.270 nan 0.000 0.429 174 R N 0.131 120.588 120.500 -0.071 0.000 2.081 174 R HA -0.088 4.250 4.340 -0.003 0.000 0.235 174 R C 2.218 178.477 176.300 -0.067 0.000 1.131 174 R CA 1.165 57.235 56.100 -0.050 0.000 0.960 174 R CB -0.275 30.006 30.300 -0.032 0.000 0.856 174 R HN 0.275 nan 8.270 nan 0.000 0.436 175 I N 0.603 121.093 120.570 -0.133 0.000 2.286 175 I HA -0.253 3.915 4.170 -0.003 0.000 0.248 175 I C 2.328 178.374 176.117 -0.118 0.000 1.115 175 I CA 1.078 62.277 61.300 -0.168 0.000 1.392 175 I CB -0.184 37.576 38.000 -0.400 0.000 1.065 175 I HN 0.089 nan 8.210 nan 0.000 0.418 176 R N 0.879 121.308 120.500 -0.119 0.000 2.120 176 R HA -0.142 4.196 4.340 -0.003 0.000 0.234 176 R C 1.952 178.241 176.300 -0.018 0.000 1.123 176 R CA 1.161 57.232 56.100 -0.048 0.000 0.975 176 R CB -0.572 29.708 30.300 -0.034 0.000 0.866 176 R HN 0.537 nan 8.270 nan 0.000 0.446 177 E N 0.632 120.820 120.200 -0.021 0.000 2.072 177 E HA -0.170 4.179 4.350 -0.003 0.000 0.191 177 E C 1.967 178.572 176.600 0.009 0.000 0.985 177 E CA 0.748 57.147 56.400 -0.002 0.000 0.801 177 E CB -0.187 29.513 29.700 0.000 0.000 0.750 177 E HN 0.040 nan 8.360 nan 0.000 0.452 178 L N 1.115 122.341 121.223 0.005 0.000 2.042 178 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 178 L C 2.004 178.888 176.870 0.023 0.000 1.076 178 L CA 1.570 56.421 54.840 0.019 0.000 0.749 178 L CB -0.290 41.778 42.059 0.015 0.000 0.893 178 L HN 0.099 nan 8.230 nan 0.000 0.432 179 L N -1.735 119.498 121.223 0.018 0.000 2.362 179 L HA -0.139 4.199 4.340 -0.003 0.000 0.219 179 L C 2.255 179.141 176.870 0.027 0.000 1.134 179 L CA 0.282 55.140 54.840 0.029 0.000 0.807 179 L CB -0.436 41.648 42.059 0.041 0.000 0.927 179 L HN 0.149 nan 8.230 nan 0.000 0.447 180 V N -0.459 119.468 119.914 0.021 0.000 2.346 180 V HA -0.180 3.939 4.120 -0.003 0.000 0.244 180 V C 2.356 178.463 176.094 0.021 0.000 1.037 180 V CA 1.663 63.975 62.300 0.020 0.000 1.029 180 V CB 0.111 31.944 31.823 0.017 0.000 0.663 180 V HN 0.442 nan 8.190 nan 0.000 0.454 181 V N -1.637 118.292 119.914 0.024 0.000 2.871 181 V HA 0.362 4.481 4.120 -0.003 0.000 0.256 181 V C 1.083 177.193 176.094 0.027 0.000 1.082 181 V CA 1.133 63.449 62.300 0.027 0.000 1.105 181 V CB -0.283 31.560 31.823 0.034 0.000 0.713 181 V HN 0.386 nan 8.190 nan 0.000 0.473 182 A N 1.313 124.150 122.820 0.029 0.000 3.216 182 A HA 0.653 4.971 4.320 -0.003 0.000 0.321 182 A C -1.287 176.313 177.584 0.026 0.000 1.042 182 A CA -0.805 51.248 52.037 0.028 0.000 0.838 182 A CB 0.390 19.410 19.000 0.033 0.000 1.136 182 A HN 0.346 nan 8.150 nan 0.000 0.483 183 P HA -0.176 nan 4.420 nan 0.000 0.228 183 P C 0.823 178.137 177.300 0.024 0.000 1.151 183 P CA 1.175 64.290 63.100 0.025 0.000 0.770 183 P CB 0.330 32.042 31.700 0.021 0.000 0.786 184 E N 0.079 120.290 120.200 0.019 0.000 2.478 184 E HA 0.017 4.366 4.350 -0.003 0.000 0.194 184 E C 0.654 177.261 176.600 0.012 0.000 1.045 184 E CA -0.030 56.378 56.400 0.013 0.000 0.868 184 E CB -0.660 29.043 29.700 0.006 0.000 0.885 184 E HN 0.302 nan 8.360 nan 0.000 0.505 185 L N 1.434 122.669 121.223 0.020 0.000 2.418 185 L HA 0.254 4.592 4.340 -0.003 0.000 0.265 185 L C 0.161 177.052 176.870 0.034 0.000 1.143 185 L CA -0.168 54.683 54.840 0.019 0.000 0.809 185 L CB 1.111 43.185 42.059 0.026 0.000 1.124 185 L HN -0.163 nan 8.230 nan 0.000 0.456 186 T N 1.906 116.474 114.554 0.023 0.000 2.770 186 T HA 0.462 4.810 4.350 -0.003 0.000 0.283 186 T C -0.327 174.410 174.700 0.062 0.000 0.988 186 T CA -0.377 61.751 62.100 0.047 0.000 0.957 186 T CB 1.576 70.457 68.868 0.021 0.000 0.930 186 T HN 0.193 nan 8.240 nan 0.000 0.443 187 V N 5.281 125.274 119.914 0.132 0.000 2.417 187 V HA 0.498 4.616 4.120 -0.003 0.000 0.291 187 V C -0.138 176.086 176.094 0.216 0.000 1.024 187 V CA -0.842 61.558 62.300 0.166 0.000 0.861 187 V CB 1.503 33.440 31.823 0.190 0.000 0.985 187 V HN 0.799 nan 8.190 nan 0.000 0.436 188 I N 3.939 124.595 120.570 0.143 0.000 2.330 188 I HA 0.433 4.601 4.170 -0.003 0.000 0.289 188 I C 0.988 177.160 176.117 0.091 0.000 1.001 188 I CA -0.219 61.142 61.300 0.102 0.000 1.193 188 I CB 1.489 39.523 38.000 0.056 0.000 1.345 188 I HN 0.730 nan 8.210 nan 0.000 0.461 189 G N 7.255 116.049 108.800 -0.010 0.000 2.519 189 G HA2 0.392 4.350 3.960 -0.003 0.000 0.306 189 G HA3 0.392 4.350 3.960 -0.003 0.000 0.306 189 G C -0.683 174.190 174.900 -0.045 0.000 0.965 189 G CA -0.307 44.623 45.100 -0.283 0.000 1.291 189 G HN 0.421 nan 8.290 nan 0.000 0.450 190 L N 6.379 127.693 121.223 0.153 0.000 2.259 190 L HA 0.434 4.773 4.340 -0.003 0.000 0.288 190 L C -1.839 175.176 176.870 0.240 0.000 1.051 190 L CA -2.325 52.606 54.840 0.151 0.000 0.824 190 L CB 1.319 43.434 42.059 0.093 0.000 1.206 190 L HN 0.262 nan 8.230 nan 0.000 0.429 191 P HA 0.075 nan 4.420 nan 0.000 0.274 191 P C -0.735 176.655 177.300 0.150 0.000 1.237 191 P CA -0.418 62.839 63.100 0.262 0.000 0.793 191 P CB 0.673 32.531 31.700 0.263 0.000 0.977 192 E N -0.043 120.239 120.200 0.138 0.000 2.442 192 E HA 0.200 4.548 4.350 -0.003 0.000 0.262 192 E C 1.157 177.803 176.600 0.076 0.000 1.004 192 E CA 0.967 57.427 56.400 0.100 0.000 0.928 192 E CB -0.294 29.482 29.700 0.125 0.000 0.937 192 E HN 0.836 nan 8.360 nan 0.000 0.446 193 G N 2.498 111.335 108.800 0.062 0.000 2.213 193 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.236 193 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.236 193 G C 0.185 175.202 174.900 0.196 0.000 0.991 193 G CA 0.029 45.162 45.100 0.055 0.000 0.629 193 G HN 0.493 nan 8.290 nan 0.000 0.517 194 N N -0.278 118.513 118.700 0.152 0.000 2.518 194 N HA 0.818 5.556 4.740 -0.003 0.000 0.284 194 N C -0.332 175.326 175.510 0.248 0.000 1.230 194 N CA 0.215 53.279 53.050 0.024 0.000 0.941 194 N CB 1.023 39.451 38.487 -0.098 0.000 1.219 194 N HN 0.755 nan 8.380 nan 0.000 0.560 195 W N -1.148 120.190 121.300 0.063 0.000 2.937 195 W HA 0.689 5.347 4.660 -0.004 0.000 0.360 195 W C -2.076 174.462 176.519 0.032 0.000 1.215 195 W CA -0.790 56.576 57.345 0.035 0.000 1.183 195 W CB 0.548 30.022 29.460 0.023 0.000 1.458 195 W HN 0.187 nan 8.180 nan 0.000 0.574 196 I N 2.197 122.929 120.570 0.270 0.000 2.447 196 I HA 0.247 4.416 4.170 -0.003 0.000 0.287 196 I C -0.706 175.539 176.117 0.212 0.000 1.023 196 I CA -0.935 60.458 61.300 0.155 0.000 1.083 196 I CB 2.011 39.925 38.000 -0.144 0.000 1.245 196 I HN 0.583 nan 8.210 nan 0.000 0.434 197 Q N 5.864 125.842 119.800 0.297 0.000 2.348 197 Q HA 0.533 4.871 4.340 -0.003 0.000 0.265 197 Q C -1.646 174.437 176.000 0.139 0.000 0.998 197 Q CA -0.610 55.312 55.803 0.199 0.000 0.831 197 Q CB 1.997 30.874 28.738 0.232 0.000 1.251 197 Q HN 0.517 nan 8.270 nan 0.000 0.456 198 V N 3.230 123.197 119.914 0.088 0.000 2.347 198 V HA 0.595 4.713 4.120 -0.003 0.000 0.280 198 V C -0.412 175.731 176.094 0.082 0.000 1.021 198 V CA -0.360 62.001 62.300 0.103 0.000 0.847 198 V CB 1.240 33.126 31.823 0.105 0.000 0.990 198 V HN 0.730 nan 8.190 nan 0.000 0.444 199 S N 3.990 119.738 115.700 0.080 0.000 2.535 199 S HA 0.484 4.952 4.470 -0.003 0.000 0.272 199 S C -0.012 174.618 174.600 0.050 0.000 1.149 199 S CA -0.556 57.678 58.200 0.057 0.000 0.888 199 S CB 1.110 64.338 63.200 0.048 0.000 1.110 199 S HN 1.019 nan 8.310 nan 0.000 0.463 200 N N 2.377 121.100 118.700 0.039 0.000 2.714 200 N HA -0.169 4.570 4.740 -0.003 0.000 0.252 200 N C 0.390 175.920 175.510 0.033 0.000 1.014 200 N CA 2.239 55.307 53.050 0.031 0.000 0.735 200 N CB -1.328 37.174 38.487 0.025 0.000 0.924 200 N HN 1.895 nan 8.380 nan 0.000 0.540 201 G N -0.402 108.423 108.800 0.041 0.000 2.324 201 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.292 201 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.292 201 G C -0.386 174.544 174.900 0.050 0.000 1.079 201 G CA 0.588 45.713 45.100 0.042 0.000 1.026 201 G HN 0.891 nan 8.290 nan 0.000 0.506 202 Q N -1.183 118.660 119.800 0.072 0.000 2.429 202 Q HA 0.613 4.952 4.340 -0.003 0.000 0.247 202 Q C -0.474 175.606 176.000 0.133 0.000 0.915 202 Q CA 0.178 56.030 55.803 0.083 0.000 0.971 202 Q CB 1.263 30.034 28.738 0.056 0.000 1.468 202 Q HN 1.430 nan 8.270 nan 0.000 0.439 203 A N 3.189 126.129 122.820 0.200 0.000 2.253 203 A HA 0.724 5.042 4.320 -0.003 0.000 0.316 203 A C -0.950 176.837 177.584 0.338 0.000 1.327 203 A CA -0.383 51.846 52.037 0.320 0.000 0.917 203 A CB 0.695 20.005 19.000 0.516 0.000 1.162 203 A HN 0.440 nan 8.150 nan 0.000 0.535 204 V N 3.761 123.830 119.914 0.260 0.000 2.495 204 V HA 0.368 4.486 4.120 -0.003 0.000 0.298 204 V C -0.222 175.987 176.094 0.192 0.000 1.031 204 V CA -0.701 61.699 62.300 0.168 0.000 0.871 204 V CB 1.509 33.396 31.823 0.108 0.000 0.988 204 V HN 0.862 nan 8.190 nan 0.000 0.432 205 L N 4.099 125.376 121.223 0.090 0.000 2.371 205 L HA 0.847 5.185 4.340 -0.003 0.000 0.272 205 L C 0.467 177.176 176.870 -0.269 0.000 1.124 205 L CA 0.873 55.709 54.840 -0.007 0.000 0.816 205 L CB 0.985 43.022 42.059 -0.037 0.000 1.129 205 L HN 0.819 nan 8.230 nan 0.000 0.448 206 G N 1.709 110.063 108.800 -0.744 0.000 2.672 206 G HA2 0.735 4.693 3.960 -0.003 0.000 0.292 206 G HA3 0.735 4.693 3.960 -0.003 0.000 0.292 206 G C -0.771 173.109 174.900 -1.699 0.000 1.375 206 G CA -0.292 44.060 45.100 -1.248 0.000 0.890 206 G HN 1.178 nan 8.290 nan 0.000 0.476 207 G N 0.071 108.088 108.800 -1.304 0.000 2.428 207 G HA2 0.302 4.260 3.960 -0.003 0.000 0.681 207 G HA3 0.302 4.260 3.960 -0.003 0.000 0.681 207 G C -2.088 172.634 174.900 -0.295 0.000 1.340 207 G CA 0.096 44.750 45.100 -0.743 0.000 0.915 207 G HN 0.710 nan 8.290 nan 0.000 0.645 208 P HA 0.102 nan 4.420 nan 0.000 0.251 208 P C 0.125 177.390 177.300 -0.059 0.000 1.223 208 P CA 0.302 63.362 63.100 -0.066 0.000 0.796 208 P CB 0.282 31.977 31.700 -0.008 0.000 1.068 209 N N 0.049 118.713 118.700 -0.059 0.000 2.477 209 N HA 0.179 4.918 4.740 -0.003 0.000 0.284 209 N C -0.071 175.404 175.510 -0.059 0.000 1.182 209 N CA -0.090 52.948 53.050 -0.021 0.000 0.949 209 N CB 0.405 38.914 38.487 0.035 0.000 1.204 209 N HN -0.196 nan 8.380 nan 0.000 0.526 210 T N 0.963 115.500 114.554 -0.028 0.000 2.814 210 T HA 0.240 4.588 4.350 -0.003 0.000 0.297 210 T C 0.218 174.822 174.700 -0.162 0.000 0.956 210 T CA 0.098 62.103 62.100 -0.160 0.000 1.123 210 T CB 0.230 68.996 68.868 -0.169 0.000 0.902 210 T HN 0.260 nan 8.240 nan 0.000 0.528 211 T N 3.388 117.738 114.554 -0.340 0.000 2.902 211 T HA 0.511 4.859 4.350 -0.003 0.000 0.283 211 T C -0.706 173.652 174.700 -0.570 0.000 1.009 211 T CA -0.540 61.405 62.100 -0.259 0.000 1.051 211 T CB 0.690 69.453 68.868 -0.175 0.000 0.999 211 T HN 0.538 nan 8.240 nan 0.000 0.474 212 W N 0.640 121.739 121.300 -0.335 0.000 2.864 212 W HA 0.680 5.338 4.660 -0.003 0.000 0.343 212 W C -1.081 175.058 176.519 -0.633 0.000 1.109 212 W CA -0.745 56.270 57.345 -0.550 0.000 1.192 212 W CB 1.411 30.419 29.460 -0.753 0.000 1.426 212 W HN 0.319 nan 8.180 nan 0.000 0.529 213 V N 2.598 122.247 119.914 -0.442 0.000 2.656 213 V HA 0.526 4.645 4.120 -0.003 0.000 0.307 213 V C -1.122 174.652 176.094 -0.533 0.000 1.051 213 V CA -1.079 61.024 62.300 -0.329 0.000 0.893 213 V CB 1.334 33.099 31.823 -0.098 0.000 0.999 213 V HN 0.300 nan 8.190 nan 0.000 0.426 214 F N 3.490 123.464 119.950 0.039 0.000 2.493 214 F HA 0.676 5.200 4.527 -0.006 0.000 0.329 214 F C 0.248 176.067 175.800 0.031 0.000 1.126 214 F CA -0.643 57.377 58.000 0.033 0.000 0.937 214 F CB 1.732 40.740 39.000 0.014 0.000 1.146 214 F HN 0.227 nan 8.300 nan 0.000 0.442 215 K N 1.443 121.951 120.400 0.179 0.000 2.443 215 K HA 0.791 5.109 4.320 -0.003 0.000 0.251 215 K C -0.787 175.876 176.600 0.105 0.000 0.972 215 K CA -1.329 55.028 56.287 0.117 0.000 0.833 215 K CB 2.408 34.953 32.500 0.074 0.000 1.317 215 K HN 0.660 nan 8.250 nan 0.000 0.441 216 A N 0.641 123.507 122.820 0.076 0.000 2.548 216 A HA 0.376 4.695 4.320 -0.003 0.000 0.247 216 A C 1.147 178.764 177.584 0.054 0.000 1.067 216 A CA 1.187 53.261 52.037 0.061 0.000 0.757 216 A CB -1.023 18.004 19.000 0.044 0.000 0.996 216 A HN 0.959 nan 8.150 nan 0.000 0.504 217 G N 1.879 110.711 108.800 0.054 0.000 2.168 217 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.263 217 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.263 217 G C -0.057 174.873 174.900 0.049 0.000 0.977 217 G CA 0.734 45.861 45.100 0.045 0.000 0.659 217 G HN 0.897 nan 8.290 nan 0.000 0.533 218 E N 0.645 120.883 120.200 0.064 0.000 2.199 218 E HA 0.417 4.766 4.350 -0.003 0.000 0.269 218 E C -0.231 176.416 176.600 0.078 0.000 0.899 218 E CA -0.983 55.453 56.400 0.060 0.000 0.772 218 E CB 1.260 30.991 29.700 0.052 0.000 1.155 218 E HN 0.235 nan 8.360 nan 0.000 0.408 219 E N 0.963 121.201 120.200 0.064 0.000 2.436 219 E HA 0.089 4.437 4.350 -0.003 0.000 0.262 219 E C -0.217 176.427 176.600 0.073 0.000 1.063 219 E CA -0.079 56.366 56.400 0.074 0.000 0.944 219 E CB 0.568 30.306 29.700 0.062 0.000 0.950 219 E HN 0.569 nan 8.360 nan 0.000 0.444 220 A N 2.235 125.106 122.820 0.085 0.000 2.511 220 A HA 0.221 4.539 4.320 -0.003 0.000 0.242 220 A C -0.067 177.610 177.584 0.155 0.000 1.069 220 A CA -0.275 51.765 52.037 0.005 0.000 0.763 220 A CB 0.277 19.235 19.000 -0.070 0.000 1.001 220 A HN 0.283 nan 8.150 nan 0.000 0.498 221 V N 2.272 122.214 119.914 0.046 0.000 2.448 221 V HA 0.572 4.690 4.120 -0.003 0.000 0.295 221 V C 0.627 176.569 176.094 -0.254 0.000 1.025 221 V CA -0.304 61.974 62.300 -0.036 0.000 0.859 221 V CB 1.326 33.080 31.823 -0.114 0.000 0.988 221 V HN 1.161 nan 8.190 nan 0.000 0.431 222 A N 6.379 128.867 122.820 -0.555 0.000 2.328 222 A HA 0.770 5.088 4.320 -0.003 0.000 0.284 222 A C -0.497 176.689 177.584 -0.663 0.000 1.160 222 A CA -0.279 51.102 52.037 -1.092 0.000 0.818 222 A CB 0.163 18.404 19.000 -1.266 0.000 1.087 222 A HN 0.810 nan 8.150 nan 0.000 0.504 223 L N 2.787 123.613 121.223 -0.660 0.000 2.325 223 L HA 0.454 4.792 4.340 -0.003 0.000 0.278 223 L C 0.462 177.075 176.870 -0.428 0.000 1.023 223 L CA -0.867 53.626 54.840 -0.577 0.000 0.811 223 L CB 1.592 43.258 42.059 -0.655 0.000 1.249 223 L HN 0.868 nan 8.230 nan 0.000 0.431 224 E N 2.667 122.674 120.200 -0.322 0.000 2.250 224 E HA 0.481 4.829 4.350 -0.003 0.000 0.269 224 E C -0.568 175.923 176.600 -0.182 0.000 1.018 224 E CA -0.802 55.465 56.400 -0.223 0.000 0.873 224 E CB 1.826 31.428 29.700 -0.162 0.000 1.134 224 E HN 0.549 nan 8.360 nan 0.000 0.403 225 A N 0.748 123.464 122.820 -0.174 0.000 2.540 225 A HA 0.414 4.732 4.320 -0.003 0.000 0.239 225 A C 1.282 178.795 177.584 -0.118 0.000 1.061 225 A CA 0.866 52.797 52.037 -0.177 0.000 0.758 225 A CB -0.895 18.003 19.000 -0.171 0.000 0.991 225 A HN 1.397 nan 8.150 nan 0.000 0.502 226 G N 0.728 109.464 108.800 -0.107 0.000 2.213 226 G HA2 -0.248 3.710 3.960 -0.003 0.000 0.236 226 G HA3 -0.248 3.710 3.960 -0.003 0.000 0.236 226 G C 0.279 175.122 174.900 -0.096 0.000 0.991 226 G CA 0.644 45.700 45.100 -0.073 0.000 0.629 226 G HN 1.644 nan 8.290 nan 0.000 0.517 227 H N 1.841 120.769 119.070 -0.237 0.000 3.001 227 H HA 0.524 5.079 4.556 -0.002 0.000 0.334 227 H C 0.843 175.937 175.328 -0.390 0.000 1.034 227 H CA 0.487 56.338 56.048 -0.328 0.000 1.420 227 H CB 0.381 29.878 29.762 -0.442 0.000 1.405 227 H HN 0.388 nan 8.280 nan 0.000 0.593 228 R N 5.164 125.192 120.500 -0.786 0.000 2.338 228 R HA 0.206 4.545 4.340 -0.003 0.000 0.317 228 R C -0.565 175.370 176.300 -0.609 0.000 0.968 228 R CA -0.652 55.154 56.100 -0.490 0.000 0.849 228 R CB 1.007 31.152 30.300 -0.258 0.000 1.128 228 R HN 0.417 nan 8.270 nan 0.000 0.448 229 F N 0.000 119.907 119.950 -0.072 0.000 2.286 229 F HA 0.000 4.524 4.527 -0.004 0.000 0.279 229 F CA 0.000 58.010 58.000 0.017 0.000 1.383 229 F CB 0.000 39.089 39.000 0.149 0.000 1.145 229 F HN 0.000 nan 8.300 nan 0.000 0.574