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 3mmg_1_B DATA FIRST_RESID 3 DATA SEQUENCE ALLKGVRDFN PISACVCLLE NSSDGHSERL FGIGFGPYII ANQHLFRRNN DATA SEQUENCE GELTIKTMHG EFAVANSTQL QMKPVEGRDI IVIKMAKDFP PFPQKLKFRQ DATA SEQUENCE PTIKDRVCMV STNFQQKSVS SLVSESSHIV HKEDTSFWQH WITTKDGQAG DATA SEQUENCE SPLVSIIDGN ILGIHSLTHT TNGSNYFVEF PEKFVATYLD AADGWCKNWK DATA SEQUENCE FNADKISWGS FTLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.589 177.584 0.009 0.000 1.274 3 A CA 0.000 52.043 52.037 0.010 0.000 0.836 3 A CB 0.000 19.005 19.000 0.008 0.000 0.831 4 L N 0.797 122.023 121.223 0.005 0.000 2.473 4 L HA 0.331 4.676 4.340 0.009 0.000 0.268 4 L C 0.232 177.102 176.870 0.001 0.000 1.215 4 L CA -0.265 54.577 54.840 0.002 0.000 0.823 4 L CB 0.086 42.145 42.059 0.000 0.000 1.099 4 L HN 0.598 nan 8.230 nan 0.000 0.483 5 L N 1.385 122.607 121.223 -0.001 0.000 2.476 5 L HA 0.145 4.491 4.340 0.009 0.000 0.264 5 L C 0.450 177.318 176.870 -0.004 0.000 1.224 5 L CA -0.542 54.295 54.840 -0.005 0.000 0.821 5 L CB -0.037 42.018 42.059 -0.007 0.000 1.101 5 L HN 0.460 nan 8.230 nan 0.000 0.488 6 K N 1.196 121.594 120.400 -0.005 0.000 2.295 6 K HA 0.244 4.569 4.320 0.009 0.000 0.270 6 K C 0.298 176.898 176.600 -0.000 0.000 1.011 6 K CA -0.047 56.237 56.287 -0.004 0.000 0.953 6 K CB 0.862 33.359 32.500 -0.005 0.000 0.956 6 K HN 0.769 nan 8.250 nan 0.000 0.477 7 G N 0.194 108.990 108.800 -0.008 0.000 2.508 7 G HA2 0.292 4.257 3.960 0.009 0.000 0.278 7 G HA3 0.292 4.257 3.960 0.009 0.000 0.278 7 G C -0.234 174.662 174.900 -0.005 0.000 1.389 7 G CA -0.542 44.554 45.100 -0.006 0.000 1.050 7 G HN 0.425 nan 8.290 nan 0.000 0.522 8 V N -1.845 118.064 119.914 -0.008 0.000 2.763 8 V HA 0.518 4.643 4.120 0.009 0.000 0.306 8 V C 0.237 176.301 176.094 -0.051 0.000 1.059 8 V CA -0.307 61.990 62.300 -0.005 0.000 1.138 8 V CB 0.518 32.338 31.823 -0.005 0.000 0.940 8 V HN 0.863 nan 8.190 nan 0.000 0.489 9 R N 2.342 122.798 120.500 -0.075 0.000 2.673 9 R HA 0.427 4.773 4.340 0.009 0.000 0.281 9 R C -1.335 174.751 176.300 -0.357 0.000 0.991 9 R CA -0.689 55.239 56.100 -0.287 0.000 0.896 9 R CB 1.932 31.928 30.300 -0.507 0.000 1.201 9 R HN 0.899 nan 8.270 nan 0.000 0.457 10 D N 3.853 124.026 120.400 -0.378 0.000 2.347 10 D HA 0.130 4.776 4.640 0.009 0.000 0.235 10 D C -0.159 175.904 176.300 -0.394 0.000 1.149 10 D CA -0.221 53.625 54.000 -0.256 0.000 0.850 10 D CB 0.453 41.160 40.800 -0.154 0.000 1.061 10 D HN 0.496 nan 8.370 nan 0.000 0.487 11 F N 1.956 121.869 119.950 -0.062 0.000 2.765 11 F HA 0.148 4.680 4.527 0.008 0.000 0.302 11 F C 2.050 177.807 175.800 -0.071 0.000 1.111 11 F CA -0.378 57.576 58.000 -0.076 0.000 1.359 11 F CB 0.039 38.985 39.000 -0.090 0.000 1.097 11 F HN 0.322 nan 8.300 nan 0.000 0.577 12 N N 1.262 120.004 118.700 0.070 0.000 2.244 12 N HA -0.102 4.643 4.740 0.009 0.000 0.183 12 N C -0.893 174.631 175.510 0.023 0.000 1.016 12 N CA 1.228 54.301 53.050 0.038 0.000 0.866 12 N CB -1.412 37.089 38.487 0.023 0.000 0.980 12 N HN 0.218 nan 8.380 nan 0.000 0.430 13 P HA -0.075 nan 4.420 nan 0.000 0.217 13 P C 1.471 178.782 177.300 0.018 0.000 1.148 13 P CA 0.917 64.020 63.100 0.006 0.000 0.828 13 P CB 0.075 31.760 31.700 -0.024 0.000 0.783 14 I N -0.818 119.759 120.570 0.011 0.000 2.296 14 I HA -0.173 4.002 4.170 0.009 0.000 0.242 14 I C 2.392 178.511 176.117 0.004 0.000 1.087 14 I CA 1.508 62.810 61.300 0.004 0.000 1.393 14 I CB -0.798 37.204 38.000 0.004 0.000 1.093 14 I HN -0.011 nan 8.210 nan 0.000 0.421 15 S N 1.606 117.303 115.700 -0.004 0.000 2.400 15 S HA -0.178 4.298 4.470 0.009 0.000 0.232 15 S C 2.191 176.770 174.600 -0.034 0.000 1.025 15 S CA 0.963 59.128 58.200 -0.059 0.000 0.993 15 S CB -0.720 62.430 63.200 -0.082 0.000 0.808 15 S HN 0.400 nan 8.310 nan 0.000 0.478 16 A N 0.263 123.099 122.820 0.026 0.000 2.070 16 A HA -0.011 4.314 4.320 0.009 0.000 0.220 16 A C 2.140 179.828 177.584 0.174 0.000 1.159 16 A CA 1.296 53.384 52.037 0.085 0.000 0.656 16 A CB -1.181 17.877 19.000 0.096 0.000 0.800 16 A HN 0.724 nan 8.150 nan 0.000 0.453 17 C N -0.999 118.388 119.300 0.146 0.000 2.697 17 C HA 0.310 4.776 4.460 0.009 0.000 0.267 17 C C 0.927 175.961 174.990 0.074 0.000 1.278 17 C CA -0.698 58.421 59.018 0.169 0.000 1.708 17 C CB -1.272 26.526 27.740 0.097 0.000 1.860 17 C HN 0.291 nan 8.230 nan 0.000 0.589 18 V N 1.998 121.955 119.914 0.072 0.000 2.614 18 V HA 0.313 4.439 4.120 0.009 0.000 0.291 18 V C 0.400 176.644 176.094 0.250 0.000 1.049 18 V CA -0.079 62.273 62.300 0.085 0.000 1.038 18 V CB 0.161 31.954 31.823 -0.050 0.000 0.980 18 V HN 0.650 nan 8.190 nan 0.000 0.481 19 C N 4.859 124.376 119.300 0.362 0.000 2.802 19 C HA 0.839 5.304 4.460 0.009 0.000 0.307 19 C C -0.631 174.657 174.990 0.496 0.000 1.222 19 C CA -1.264 58.065 59.018 0.518 0.000 1.580 19 C CB 1.028 29.033 27.740 0.441 0.000 2.119 19 C HN 0.747 nan 8.230 nan 0.000 0.479 20 L N 2.402 123.891 121.223 0.443 0.000 2.264 20 L HA 0.715 5.060 4.340 0.009 0.000 0.289 20 L C -0.640 176.241 176.870 0.018 0.000 1.044 20 L CA -0.458 54.446 54.840 0.105 0.000 0.807 20 L CB 0.643 42.739 42.059 0.062 0.000 1.192 20 L HN 0.773 nan 8.230 nan 0.000 0.425 21 L N 5.408 126.587 121.223 -0.074 0.000 2.322 21 L HA 0.623 4.968 4.340 0.009 0.000 0.281 21 L C -0.455 176.350 176.870 -0.108 0.000 1.014 21 L CA -0.512 54.297 54.840 -0.052 0.000 0.815 21 L CB 1.595 43.617 42.059 -0.063 0.000 1.247 21 L HN 0.614 nan 8.230 nan 0.000 0.421 22 E N 2.729 122.889 120.200 -0.066 0.000 2.331 22 E HA 0.466 4.822 4.350 0.009 0.000 0.275 22 E C -1.472 175.101 176.600 -0.045 0.000 0.895 22 E CA -0.923 55.428 56.400 -0.082 0.000 0.753 22 E CB 2.579 32.233 29.700 -0.076 0.000 1.216 22 E HN 0.669 nan 8.360 nan 0.000 0.434 23 N N 0.215 118.878 118.700 -0.061 0.000 2.853 23 N HA 0.616 5.361 4.740 0.009 0.000 0.258 23 N C -1.563 173.920 175.510 -0.044 0.000 1.444 23 N CA -0.919 52.121 53.050 -0.016 0.000 0.837 23 N CB 2.195 40.706 38.487 0.039 0.000 1.489 23 N HN 0.282 nan 8.380 nan 0.000 0.529 24 S N -0.759 114.936 115.700 -0.007 0.000 2.584 24 S HA 0.657 5.132 4.470 0.009 0.000 0.280 24 S C -1.986 172.632 174.600 0.031 0.000 1.162 24 S CA -0.521 57.668 58.200 -0.018 0.000 0.951 24 S CB 0.277 63.461 63.200 -0.027 0.000 1.108 24 S HN 0.611 nan 8.310 nan 0.000 0.464 25 S N 3.025 118.761 115.700 0.059 0.000 2.557 25 S HA 0.497 4.972 4.470 0.009 0.000 0.291 25 S C -0.932 173.719 174.600 0.085 0.000 1.116 25 S CA -0.653 57.593 58.200 0.076 0.000 0.992 25 S CB 1.436 64.692 63.200 0.094 0.000 1.028 25 S HN 0.842 nan 8.310 nan 0.000 0.484 26 D N 1.672 122.109 120.400 0.061 0.000 2.837 26 D HA -0.195 4.451 4.640 0.009 0.000 0.230 26 D C 1.039 177.376 176.300 0.062 0.000 1.152 26 D CA 1.672 55.704 54.000 0.055 0.000 0.736 26 D CB -1.318 39.513 40.800 0.052 0.000 1.084 26 D HN 1.247 nan 8.370 nan 0.000 0.429 27 G N 0.028 108.861 108.800 0.056 0.000 2.179 27 G HA2 -0.370 3.595 3.960 0.009 0.000 0.260 27 G HA3 -0.370 3.595 3.960 0.009 0.000 0.260 27 G C 0.110 175.056 174.900 0.077 0.000 0.977 27 G CA 0.739 45.869 45.100 0.051 0.000 0.641 27 G HN 0.790 nan 8.290 nan 0.000 0.533 28 H N 1.326 120.399 119.070 0.006 0.000 2.705 28 H HA 0.706 5.268 4.556 0.010 0.000 0.291 28 H C 0.111 175.440 175.328 0.002 0.000 1.085 28 H CA 0.342 56.391 56.048 0.002 0.000 1.357 28 H CB 0.620 30.383 29.762 0.003 0.000 1.419 28 H HN 0.100 nan 8.280 nan 0.000 0.462 29 S N 4.565 120.021 115.700 -0.407 0.000 2.593 29 S HA 0.348 4.824 4.470 0.009 0.000 0.297 29 S C -0.620 173.709 174.600 -0.451 0.000 1.112 29 S CA -1.046 56.951 58.200 -0.338 0.000 1.043 29 S CB 1.287 64.389 63.200 -0.163 0.000 1.054 29 S HN 0.659 nan 8.310 nan 0.000 0.516 30 E N 1.702 121.722 120.200 -0.299 0.000 2.212 30 E HA 0.403 4.759 4.350 0.009 0.000 0.268 30 E C -0.574 175.928 176.600 -0.164 0.000 0.902 30 E CA -0.615 55.653 56.400 -0.220 0.000 0.779 30 E CB 2.204 31.789 29.700 -0.191 0.000 1.172 30 E HN 0.462 nan 8.360 nan 0.000 0.409 31 R N 2.974 123.389 120.500 -0.141 0.000 2.500 31 R HA 0.469 4.814 4.340 0.009 0.000 0.299 31 R C -1.558 174.628 176.300 -0.190 0.000 1.038 31 R CA -0.426 55.572 56.100 -0.169 0.000 0.903 31 R CB 0.466 30.680 30.300 -0.143 0.000 1.177 31 R HN 0.341 nan 8.270 nan 0.000 0.455 32 L N 3.581 124.650 121.223 -0.257 0.000 2.341 32 L HA 0.613 4.959 4.340 0.009 0.000 0.254 32 L C -0.999 175.671 176.870 -0.333 0.000 1.040 32 L CA -0.522 54.190 54.840 -0.213 0.000 0.837 32 L CB 1.670 43.633 42.059 -0.161 0.000 1.425 32 L HN 0.430 nan 8.230 nan 0.000 0.414 33 F N -0.516 119.459 119.950 0.042 0.000 2.432 33 F HA 0.779 5.310 4.527 0.006 0.000 0.329 33 F C 0.827 176.656 175.800 0.048 0.000 1.076 33 F CA -0.317 57.724 58.000 0.068 0.000 1.018 33 F CB 1.894 40.936 39.000 0.071 0.000 1.201 33 F HN 0.406 nan 8.300 nan 0.000 0.489 34 G N 1.134 110.093 108.800 0.266 0.000 2.714 34 G HA2 0.752 4.717 3.960 0.009 0.000 0.292 34 G HA3 0.752 4.717 3.960 0.009 0.000 0.292 34 G C -1.665 173.328 174.900 0.155 0.000 1.308 34 G CA -0.779 44.423 45.100 0.171 0.000 0.964 34 G HN 0.529 nan 8.290 nan 0.000 0.484 35 I N 0.893 121.530 120.570 0.111 0.000 2.410 35 I HA 0.414 4.589 4.170 0.009 0.000 0.286 35 I C 0.698 176.766 176.117 -0.081 0.000 1.009 35 I CA -0.740 60.599 61.300 0.064 0.000 1.111 35 I CB 2.034 40.155 38.000 0.202 0.000 1.262 35 I HN 0.559 nan 8.210 nan 0.000 0.443 36 G N 5.319 113.816 108.800 -0.504 0.000 2.395 36 G HA2 0.531 4.497 3.960 0.009 0.000 0.283 36 G HA3 0.531 4.497 3.960 0.009 0.000 0.283 36 G C -1.365 173.354 174.900 -0.301 0.000 1.178 36 G CA -0.089 44.301 45.100 -1.184 0.000 0.837 36 G HN 0.453 nan 8.290 nan 0.000 0.518 37 F N 2.193 122.125 119.950 -0.030 0.000 2.787 37 F HA 0.504 5.037 4.527 0.009 0.000 0.340 37 F C 0.756 176.771 175.800 0.359 0.000 1.232 37 F CA 0.520 58.666 58.000 0.242 0.000 1.051 37 F CB 1.100 40.269 39.000 0.283 0.000 1.330 37 F HN 1.210 nan 8.300 nan 0.000 0.522 38 G N 6.666 115.551 108.800 0.141 0.000 2.634 38 G HA2 -0.301 3.665 3.960 0.009 0.000 0.309 38 G HA3 -0.301 3.665 3.960 0.009 0.000 0.309 38 G C -1.993 173.024 174.900 0.194 0.000 1.265 38 G CA 0.101 45.282 45.100 0.136 0.000 0.998 38 G HN 0.549 nan 8.290 nan 0.000 0.551 39 P HA 0.211 nan 4.420 nan 0.000 0.255 39 P C -0.427 176.708 177.300 -0.274 0.000 1.301 39 P CA 0.564 63.537 63.100 -0.213 0.000 0.817 39 P CB -0.148 31.276 31.700 -0.459 0.000 1.259 40 Y N -0.158 120.306 120.300 0.272 0.000 2.487 40 Y HA 0.522 5.077 4.550 0.009 0.000 0.337 40 Y C 0.898 176.902 175.900 0.173 0.000 1.076 40 Y CA -1.268 56.960 58.100 0.213 0.000 1.115 40 Y CB 1.643 40.251 38.460 0.248 0.000 1.235 40 Y HN -0.310 nan 8.280 nan 0.000 0.468 41 I N 3.800 124.536 120.570 0.277 0.000 2.436 41 I HA 0.364 4.540 4.170 0.009 0.000 0.289 41 I C -0.862 175.361 176.117 0.177 0.000 1.010 41 I CA -0.579 60.812 61.300 0.152 0.000 1.098 41 I CB 1.499 39.557 38.000 0.097 0.000 1.266 41 I HN 0.426 nan 8.210 nan 0.000 0.434 42 I N 5.741 126.407 120.570 0.161 0.000 2.353 42 I HA 0.678 4.854 4.170 0.009 0.000 0.293 42 I C 0.326 176.519 176.117 0.127 0.000 0.992 42 I CA 0.098 61.499 61.300 0.167 0.000 1.268 42 I CB 1.429 39.566 38.000 0.228 0.000 1.387 42 I HN 0.692 nan 8.210 nan 0.000 0.478 43 A N 4.809 127.672 122.820 0.070 0.000 2.567 43 A HA 0.637 4.962 4.320 0.009 0.000 0.289 43 A C -1.143 176.409 177.584 -0.052 0.000 1.177 43 A CA -0.895 51.149 52.037 0.012 0.000 0.694 43 A CB 0.896 19.884 19.000 -0.019 0.000 1.292 43 A HN 0.662 nan 8.150 nan 0.000 0.425 44 N N 0.526 119.150 118.700 -0.126 0.000 2.525 44 N HA 0.311 5.057 4.740 0.009 0.000 0.271 44 N C 0.850 176.297 175.510 -0.104 0.000 1.194 44 N CA -0.270 52.689 53.050 -0.151 0.000 0.964 44 N CB 0.724 38.985 38.487 -0.377 0.000 1.126 44 N HN 0.659 nan 8.380 nan 0.000 0.452 45 Q N 0.501 120.355 119.800 0.089 0.000 2.135 45 Q HA -0.238 4.107 4.340 0.009 0.000 0.204 45 Q C 1.409 177.604 176.000 0.326 0.000 0.981 45 Q CA 1.221 57.243 55.803 0.365 0.000 0.856 45 Q CB -0.229 28.897 28.738 0.647 0.000 0.902 45 Q HN 0.760 nan 8.270 nan 0.000 0.425 46 H N 0.037 119.149 119.070 0.070 0.000 2.561 46 H HA -0.060 4.501 4.556 0.009 0.000 0.278 46 H C 1.975 177.131 175.328 -0.286 0.000 1.014 46 H CA 0.511 56.379 56.048 -0.300 0.000 1.211 46 H CB -0.056 29.609 29.762 -0.161 0.000 1.365 46 H HN 0.182 nan 8.280 nan 0.000 0.594 47 L N 0.905 121.822 121.223 -0.510 0.000 2.129 47 L HA -0.160 4.185 4.340 0.009 0.000 0.212 47 L C 0.817 177.318 176.870 -0.614 0.000 1.087 47 L CA 1.550 56.001 54.840 -0.649 0.000 0.757 47 L CB -0.754 40.732 42.059 -0.955 0.000 0.896 47 L HN 0.151 nan 8.230 nan 0.000 0.434 48 F N -0.320 119.653 119.950 0.038 0.000 2.684 48 F HA 0.268 4.801 4.527 0.010 0.000 0.298 48 F C 1.923 177.724 175.800 0.002 0.000 1.120 48 F CA -0.120 57.953 58.000 0.121 0.000 1.332 48 F CB -0.604 38.610 39.000 0.358 0.000 0.986 48 F HN 0.095 nan 8.300 nan 0.000 0.524 49 R N -0.095 120.293 120.500 -0.187 0.000 2.152 49 R HA -0.094 4.252 4.340 0.009 0.000 0.232 49 R C 1.861 178.156 176.300 -0.008 0.000 1.117 49 R CA 1.520 57.369 56.100 -0.419 0.000 0.981 49 R CB -0.088 29.865 30.300 -0.577 0.000 0.870 49 R HN 0.230 nan 8.270 nan 0.000 0.451 50 R N -0.115 120.431 120.500 0.075 0.000 2.716 50 R HA 0.216 4.562 4.340 0.009 0.000 0.186 50 R C -0.670 175.724 176.300 0.157 0.000 0.830 50 R CA 0.138 56.304 56.100 0.111 0.000 1.059 50 R CB 0.388 30.742 30.300 0.091 0.000 1.531 50 R HN 0.081 nan 8.270 nan 0.000 0.633 51 N N 1.762 120.575 118.700 0.189 0.000 2.456 51 N HA 0.174 4.919 4.740 0.009 0.000 0.288 51 N C -0.948 174.727 175.510 0.275 0.000 1.059 51 N CA -0.205 52.959 53.050 0.191 0.000 0.946 51 N CB 1.435 40.008 38.487 0.143 0.000 1.150 51 N HN 0.350 nan 8.380 nan 0.000 0.479 52 N N -1.022 117.811 118.700 0.222 0.000 2.545 52 N HA 0.184 4.929 4.740 0.009 0.000 0.283 52 N C 0.301 175.902 175.510 0.151 0.000 1.596 52 N CA -0.704 52.486 53.050 0.233 0.000 0.862 52 N CB 0.017 38.606 38.487 0.170 0.000 1.422 52 N HN 0.454 nan 8.380 nan 0.000 0.489 53 G N 0.021 108.906 108.800 0.141 0.000 2.975 53 G HA2 0.177 4.142 3.960 0.009 0.000 0.159 53 G HA3 0.177 4.142 3.960 0.009 0.000 0.159 53 G C -0.648 174.321 174.900 0.115 0.000 1.525 53 G CA -0.590 44.573 45.100 0.105 0.000 1.075 53 G HN 0.351 nan 8.290 nan 0.000 0.574 54 E N -0.357 119.898 120.200 0.092 0.000 2.465 54 E HA 0.136 4.491 4.350 0.009 0.000 0.260 54 E C -1.097 175.567 176.600 0.107 0.000 0.980 54 E CA -0.334 56.121 56.400 0.090 0.000 0.927 54 E CB 0.484 30.225 29.700 0.068 0.000 0.934 54 E HN 0.183 nan 8.360 nan 0.000 0.459 55 L N 5.036 126.335 121.223 0.125 0.000 2.287 55 L HA 0.334 4.680 4.340 0.009 0.000 0.287 55 L C -0.483 176.454 176.870 0.112 0.000 1.022 55 L CA -0.201 54.719 54.840 0.133 0.000 0.814 55 L CB 1.626 43.805 42.059 0.200 0.000 1.217 55 L HN 0.588 nan 8.230 nan 0.000 0.420 56 T N 2.954 117.558 114.554 0.083 0.000 2.859 56 T HA 0.747 5.102 4.350 0.009 0.000 0.281 56 T C -0.222 174.540 174.700 0.104 0.000 1.005 56 T CA -0.491 61.664 62.100 0.091 0.000 1.025 56 T CB 1.010 69.906 68.868 0.046 0.000 0.977 56 T HN 0.438 nan 8.240 nan 0.000 0.458 57 I N 2.311 122.988 120.570 0.178 0.000 2.439 57 I HA 0.400 4.575 4.170 0.009 0.000 0.283 57 I C -0.070 176.203 176.117 0.259 0.000 1.023 57 I CA -0.800 60.640 61.300 0.233 0.000 1.100 57 I CB 1.959 40.149 38.000 0.317 0.000 1.238 57 I HN 0.614 nan 8.210 nan 0.000 0.445 58 K N 5.672 126.150 120.400 0.129 0.000 2.234 58 K HA 0.565 4.890 4.320 0.009 0.000 0.277 58 K C -0.215 176.475 176.600 0.150 0.000 1.038 58 K CA -0.240 56.041 56.287 -0.009 0.000 0.888 58 K CB 1.106 33.400 32.500 -0.344 0.000 1.091 58 K HN 0.753 nan 8.250 nan 0.000 0.467 59 T N 0.745 115.419 114.554 0.201 0.000 2.927 59 T HA 0.219 4.574 4.350 0.009 0.000 0.286 59 T C 0.835 175.682 174.700 0.245 0.000 1.040 59 T CA -0.890 61.379 62.100 0.280 0.000 1.010 59 T CB 1.160 69.993 68.868 -0.059 0.000 1.177 59 T HN 0.566 nan 8.240 nan 0.000 0.546 60 M N 1.272 121.020 119.600 0.246 0.000 2.549 60 M HA 0.067 4.552 4.480 0.009 0.000 0.260 60 M C 0.880 177.266 176.300 0.143 0.000 1.076 60 M CA 1.399 56.840 55.300 0.236 0.000 1.090 60 M CB -1.064 31.662 32.600 0.209 0.000 1.418 60 M HN 0.867 nan 8.290 nan 0.000 0.486 61 H N -2.259 116.903 119.070 0.153 0.000 2.492 61 H HA 0.715 5.277 4.556 0.009 0.000 0.264 61 H C 0.241 175.625 175.328 0.093 0.000 1.150 61 H CA -0.335 55.751 56.048 0.064 0.000 0.962 61 H CB -0.489 29.246 29.762 -0.045 0.000 1.766 61 H HN 0.218 nan 8.280 nan 0.000 0.589 62 G N -0.091 108.784 108.800 0.126 0.000 2.355 62 G HA2 0.011 3.976 3.960 0.009 0.000 0.619 62 G HA3 0.011 3.976 3.960 0.009 0.000 0.619 62 G C -1.585 173.181 174.900 -0.223 0.000 1.337 62 G CA -1.092 43.938 45.100 -0.116 0.000 0.993 62 G HN 0.303 nan 8.290 nan 0.000 0.599 63 E N -0.546 119.361 120.200 -0.489 0.000 2.183 63 E HA 0.676 5.032 4.350 0.009 0.000 0.271 63 E C -1.096 175.161 176.600 -0.572 0.000 0.919 63 E CA -0.440 55.768 56.400 -0.320 0.000 0.781 63 E CB 1.768 31.351 29.700 -0.194 0.000 1.140 63 E HN 0.304 nan 8.360 nan 0.000 0.402 64 F N 0.647 120.668 119.950 0.118 0.000 2.588 64 F HA 0.663 5.196 4.527 0.010 0.000 0.314 64 F C -0.171 175.705 175.800 0.126 0.000 1.069 64 F CA -0.961 57.140 58.000 0.168 0.000 0.931 64 F CB 1.950 41.166 39.000 0.360 0.000 1.260 64 F HN 0.428 nan 8.300 nan 0.000 0.465 65 A N 1.282 124.276 122.820 0.290 0.000 2.374 65 A HA 0.783 5.108 4.320 0.009 0.000 0.305 65 A C -1.716 175.973 177.584 0.174 0.000 1.053 65 A CA -0.712 51.435 52.037 0.182 0.000 0.726 65 A CB 1.304 20.369 19.000 0.109 0.000 1.229 65 A HN 0.515 nan 8.150 nan 0.000 0.431 66 V N 2.907 122.905 119.914 0.141 0.000 2.370 66 V HA 0.434 4.560 4.120 0.009 0.000 0.279 66 V C 1.475 177.626 176.094 0.095 0.000 1.029 66 V CA 0.310 62.677 62.300 0.111 0.000 0.870 66 V CB 0.849 32.730 31.823 0.096 0.000 0.984 66 V HN 1.238 nan 8.190 nan 0.000 0.451 67 A N 4.705 127.573 122.820 0.080 0.000 1.903 67 A HA -0.116 4.210 4.320 0.009 0.000 0.219 67 A C 0.924 178.550 177.584 0.068 0.000 1.191 67 A CA 1.664 53.742 52.037 0.068 0.000 0.638 67 A CB -0.224 18.810 19.000 0.057 0.000 0.823 67 A HN 0.775 nan 8.150 nan 0.000 0.451 68 N N -2.095 116.646 118.700 0.068 0.000 2.369 68 N HA 0.197 4.942 4.740 0.009 0.000 0.287 68 N C 0.347 175.897 175.510 0.066 0.000 1.067 68 N CA 0.521 53.612 53.050 0.070 0.000 0.888 68 N CB 1.962 40.482 38.487 0.056 0.000 1.616 68 N HN 0.267 nan 8.380 nan 0.000 0.482 69 S N -0.386 115.363 115.700 0.081 0.000 2.442 69 S HA -0.163 4.312 4.470 0.009 0.000 0.236 69 S C 1.729 176.301 174.600 -0.047 0.000 1.007 69 S CA 1.612 59.831 58.200 0.032 0.000 0.965 69 S CB -0.560 62.689 63.200 0.081 0.000 0.773 69 S HN 0.705 nan 8.310 nan 0.000 0.504 70 T N 0.858 115.408 114.554 -0.007 0.000 3.007 70 T HA -0.133 4.222 4.350 0.009 0.000 0.270 70 T C 1.831 176.546 174.700 0.026 0.000 1.107 70 T CA 1.062 63.166 62.100 0.006 0.000 1.118 70 T CB -0.637 68.247 68.868 0.026 0.000 0.889 70 T HN 0.805 nan 8.240 nan 0.000 0.506 71 Q N 0.636 120.453 119.800 0.028 0.000 2.432 71 Q HA 0.183 4.529 4.340 0.009 0.000 0.205 71 Q C 0.472 176.493 176.000 0.035 0.000 0.945 71 Q CA 0.158 55.981 55.803 0.034 0.000 0.924 71 Q CB -0.367 28.392 28.738 0.036 0.000 1.016 71 Q HN 0.496 nan 8.270 nan 0.000 0.503 72 L N 2.401 123.642 121.223 0.030 0.000 2.312 72 L HA 0.277 4.622 4.340 0.009 0.000 0.281 72 L C 0.008 176.925 176.870 0.079 0.000 1.070 72 L CA -0.741 54.123 54.840 0.039 0.000 0.805 72 L CB 1.503 43.579 42.059 0.029 0.000 1.174 72 L HN 0.129 nan 8.230 nan 0.000 0.434 73 Q N 3.542 123.408 119.800 0.109 0.000 2.311 73 Q HA 0.369 4.714 4.340 0.009 0.000 0.272 73 Q C -0.745 175.474 176.000 0.366 0.000 1.012 73 Q CA 0.581 56.519 55.803 0.226 0.000 0.891 73 Q CB 1.023 29.861 28.738 0.166 0.000 1.201 73 Q HN 0.497 nan 8.270 nan 0.000 0.391 74 M N 1.905 121.709 119.600 0.340 0.000 2.619 74 M HA 0.483 4.968 4.480 0.009 0.000 0.297 74 M C -0.932 175.256 176.300 -0.186 0.000 1.229 74 M CA -0.820 54.552 55.300 0.119 0.000 0.860 74 M CB 2.603 35.090 32.600 -0.187 0.000 1.741 74 M HN 0.327 nan 8.290 nan 0.000 0.462 75 K N 2.825 122.875 120.400 -0.584 0.000 2.637 75 K HA 0.484 4.809 4.320 0.009 0.000 0.248 75 K C -2.829 173.451 176.600 -0.532 0.000 0.971 75 K CA -1.455 54.372 56.287 -0.766 0.000 0.858 75 K CB 2.008 33.618 32.500 -1.484 0.000 1.170 75 K HN 0.212 nan 8.250 nan 0.000 0.443 76 P HA 0.023 nan 4.420 nan 0.000 0.275 76 P C -0.302 176.905 177.300 -0.155 0.000 1.228 76 P CA -0.428 62.480 63.100 -0.320 0.000 0.786 76 P CB 1.124 32.748 31.700 -0.127 0.000 0.927 77 V N 3.668 123.443 119.914 -0.232 0.000 2.313 77 V HA 0.043 4.168 4.120 0.009 0.000 0.252 77 V C 1.002 177.037 176.094 -0.098 0.000 1.112 77 V CA -0.193 61.943 62.300 -0.274 0.000 0.984 77 V CB -0.885 30.650 31.823 -0.480 0.000 1.157 77 V HN 0.480 nan 8.190 nan 0.000 0.493 78 E N 3.298 123.508 120.200 0.015 0.000 2.465 78 E HA 0.213 4.568 4.350 0.009 0.000 0.260 78 E C 1.340 177.919 176.600 -0.035 0.000 0.980 78 E CA 1.058 57.467 56.400 0.015 0.000 0.927 78 E CB 0.935 30.660 29.700 0.042 0.000 0.934 78 E HN 0.935 nan 8.360 nan 0.000 0.459 79 G N 3.113 111.873 108.800 -0.066 0.000 2.194 79 G HA2 -0.274 3.692 3.960 0.009 0.000 0.236 79 G HA3 -0.274 3.692 3.960 0.009 0.000 0.236 79 G C 0.317 175.076 174.900 -0.235 0.000 0.987 79 G CA 0.484 45.506 45.100 -0.130 0.000 0.635 79 G HN 0.596 nan 8.290 nan 0.000 0.520 80 R N -0.631 119.731 120.500 -0.230 0.000 2.817 80 R HA 0.636 4.981 4.340 0.009 0.000 0.268 80 R C -1.124 175.040 176.300 -0.227 0.000 1.027 80 R CA -0.473 55.419 56.100 -0.347 0.000 0.928 80 R CB 0.672 30.737 30.300 -0.391 0.000 1.228 80 R HN -0.064 nan 8.270 nan 0.000 0.469 81 D N 1.212 121.471 120.400 -0.235 0.000 3.032 81 D HA 0.275 4.921 4.640 0.009 0.000 0.241 81 D C -0.608 175.654 176.300 -0.063 0.000 1.196 81 D CA -0.007 53.993 54.000 0.001 0.000 0.927 81 D CB -0.438 40.463 40.800 0.168 0.000 1.129 81 D HN 0.382 nan 8.370 nan 0.000 0.458 82 I N 0.900 121.381 120.570 -0.148 0.000 2.582 82 I HA 0.432 4.607 4.170 0.009 0.000 0.292 82 I C -0.548 175.462 176.117 -0.178 0.000 1.066 82 I CA -1.139 60.037 61.300 -0.208 0.000 1.053 82 I CB 2.393 40.152 38.000 -0.400 0.000 1.241 82 I HN -0.083 nan 8.210 nan 0.000 0.421 83 I N 5.374 125.857 120.570 -0.146 0.000 2.769 83 I HA 0.538 4.713 4.170 0.009 0.000 0.298 83 I C -1.354 174.700 176.117 -0.104 0.000 1.128 83 I CA -0.670 60.504 61.300 -0.210 0.000 1.031 83 I CB 2.303 40.123 38.000 -0.301 0.000 1.235 83 I HN 0.204 nan 8.210 nan 0.000 0.423 84 V N 7.456 127.282 119.914 -0.147 0.000 2.435 84 V HA 0.486 4.611 4.120 0.009 0.000 0.290 84 V C -0.142 176.026 176.094 0.123 0.000 1.030 84 V CA -0.443 61.857 62.300 0.001 0.000 0.881 84 V CB 1.464 33.235 31.823 -0.086 0.000 0.983 84 V HN 0.431 nan 8.190 nan 0.000 0.445 85 I N 4.044 124.773 120.570 0.264 0.000 2.378 85 I HA 0.456 4.631 4.170 0.009 0.000 0.291 85 I C -0.156 176.190 176.117 0.383 0.000 0.992 85 I CA -0.845 60.628 61.300 0.288 0.000 1.154 85 I CB 1.797 39.914 38.000 0.196 0.000 1.315 85 I HN 0.471 nan 8.210 nan 0.000 0.448 86 K N 7.328 127.944 120.400 0.359 0.000 2.276 86 K HA 0.417 4.742 4.320 0.009 0.000 0.285 86 K C -0.490 176.093 176.600 -0.029 0.000 1.062 86 K CA -0.230 56.133 56.287 0.127 0.000 0.918 86 K CB 0.639 33.079 32.500 -0.101 0.000 1.055 86 K HN 0.419 nan 8.250 nan 0.000 0.477 87 M N 2.863 122.384 119.600 -0.132 0.000 2.247 87 M HA 0.328 4.813 4.480 0.009 0.000 0.326 87 M C 0.381 176.611 176.300 -0.117 0.000 1.134 87 M CA -0.624 54.548 55.300 -0.213 0.000 1.136 87 M CB 1.030 33.339 32.600 -0.485 0.000 1.454 87 M HN 0.832 nan 8.290 nan 0.000 0.467 88 A N 1.922 124.704 122.820 -0.062 0.000 2.448 88 A HA 0.099 4.425 4.320 0.009 0.000 0.239 88 A C 1.204 178.794 177.584 0.011 0.000 1.080 88 A CA -0.145 51.888 52.037 -0.008 0.000 0.779 88 A CB 0.244 19.264 19.000 0.034 0.000 1.026 88 A HN 0.798 nan 8.150 nan 0.000 0.499 89 K N 0.579 120.975 120.400 -0.006 0.000 2.218 89 K HA -0.164 4.161 4.320 0.009 0.000 0.205 89 K C 0.814 177.415 176.600 0.003 0.000 1.046 89 K CA 1.887 58.166 56.287 -0.015 0.000 0.933 89 K CB -0.227 32.260 32.500 -0.021 0.000 0.728 89 K HN 0.896 nan 8.250 nan 0.000 0.454 90 D N -1.352 119.068 120.400 0.034 0.000 2.349 90 D HA -0.062 4.583 4.640 0.009 0.000 0.214 90 D C 0.256 176.578 176.300 0.036 0.000 1.063 90 D CA -0.491 53.528 54.000 0.032 0.000 0.847 90 D CB -0.604 40.226 40.800 0.050 0.000 0.933 90 D HN -0.014 nan 8.370 nan 0.000 0.513 91 F N 2.428 122.301 119.950 -0.128 0.000 2.467 91 F HA 0.342 4.874 4.527 0.009 0.000 0.362 91 F C -2.195 173.431 175.800 -0.290 0.000 1.090 91 F CA -2.547 55.289 58.000 -0.274 0.000 1.202 91 F CB 0.734 39.560 39.000 -0.290 0.000 1.113 91 F HN -0.268 nan 8.300 nan 0.000 0.541 92 P HA 0.126 nan 4.420 nan 0.000 0.271 92 P C -2.542 174.318 177.300 -0.733 0.000 1.233 92 P CA -0.921 61.754 63.100 -0.709 0.000 0.764 92 P CB 0.059 31.256 31.700 -0.838 0.000 0.825 93 P HA 0.074 nan 4.420 nan 0.000 0.272 93 P C -0.437 176.753 177.300 -0.184 0.000 1.230 93 P CA 0.052 63.085 63.100 -0.112 0.000 0.788 93 P CB 0.531 32.199 31.700 -0.053 0.000 0.949 94 F N 1.164 121.175 119.950 0.102 0.000 2.378 94 F HA 0.335 4.867 4.527 0.008 0.000 0.319 94 F C -1.283 174.497 175.800 -0.033 0.000 1.155 94 F CA -1.744 56.325 58.000 0.115 0.000 1.157 94 F CB -0.871 38.251 39.000 0.204 0.000 1.252 94 F HN 0.220 nan 8.300 nan 0.000 0.550 95 P HA 0.065 nan 4.420 nan 0.000 0.272 95 P C -1.088 176.054 177.300 -0.263 0.000 1.254 95 P CA -0.138 62.944 63.100 -0.030 0.000 0.795 95 P CB 0.387 32.093 31.700 0.010 0.000 1.022 96 Q N -0.398 119.171 119.800 -0.384 0.000 2.217 96 Q HA 0.178 4.523 4.340 0.009 0.000 0.340 96 Q C 0.505 176.317 176.000 -0.314 0.000 0.893 96 Q CA -0.075 55.206 55.803 -0.870 0.000 1.142 96 Q CB 0.362 28.731 28.738 -0.614 0.000 1.288 96 Q HN 0.377 nan 8.270 nan 0.000 0.426 97 K N -0.144 120.188 120.400 -0.113 0.000 2.334 97 K HA 0.194 4.519 4.320 0.009 0.000 0.195 97 K C 0.428 177.108 176.600 0.134 0.000 1.045 97 K CA 0.089 56.400 56.287 0.041 0.000 1.004 97 K CB 0.689 33.193 32.500 0.005 0.000 0.837 97 K HN 0.174 nan 8.250 nan 0.000 0.510 98 L N 2.292 123.653 121.223 0.231 0.000 2.483 98 L HA 0.027 4.372 4.340 0.009 0.000 0.276 98 L C 0.266 177.172 176.870 0.060 0.000 1.213 98 L CA 0.196 55.089 54.840 0.088 0.000 0.843 98 L CB 0.115 42.184 42.059 0.016 0.000 1.107 98 L HN -0.047 nan 8.230 nan 0.000 0.487 99 K N 2.876 123.151 120.400 -0.209 0.000 2.221 99 K HA 0.590 4.915 4.320 0.009 0.000 0.258 99 K C -1.015 175.315 176.600 -0.451 0.000 0.944 99 K CA -0.449 55.749 56.287 -0.148 0.000 0.823 99 K CB 1.899 34.360 32.500 -0.065 0.000 1.113 99 K HN 0.184 nan 8.250 nan 0.000 0.431 100 F N 1.752 121.625 119.950 -0.128 0.000 2.532 100 F HA 0.561 5.093 4.527 0.009 0.000 0.321 100 F C 0.596 176.340 175.800 -0.093 0.000 1.089 100 F CA -0.860 57.000 58.000 -0.234 0.000 0.926 100 F CB 1.891 40.625 39.000 -0.444 0.000 1.168 100 F HN 0.446 nan 8.300 nan 0.000 0.459 101 R N 0.600 121.161 120.500 0.103 0.000 2.752 101 R HA 0.465 4.810 4.340 0.009 0.000 0.271 101 R C -1.655 174.716 176.300 0.117 0.000 1.026 101 R CA -1.218 54.947 56.100 0.109 0.000 0.901 101 R CB 1.326 31.661 30.300 0.057 0.000 1.243 101 R HN 0.585 nan 8.270 nan 0.000 0.463 102 Q N 1.657 121.518 119.800 0.102 0.000 2.337 102 Q HA 0.229 4.574 4.340 0.009 0.000 0.270 102 Q C -1.919 174.074 176.000 -0.011 0.000 1.002 102 Q CA -1.578 54.270 55.803 0.075 0.000 0.888 102 Q CB 1.002 29.795 28.738 0.091 0.000 1.222 102 Q HN 0.388 nan 8.270 nan 0.000 0.400 103 P HA 0.045 nan 4.420 nan 0.000 0.274 103 P C -0.652 176.485 177.300 -0.272 0.000 1.237 103 P CA -0.144 62.760 63.100 -0.326 0.000 0.793 103 P CB 1.025 32.274 31.700 -0.752 0.000 0.977 104 T N -2.489 111.972 114.554 -0.154 0.000 2.907 104 T HA 0.409 4.764 4.350 0.009 0.000 0.290 104 T C 1.485 176.266 174.700 0.134 0.000 1.066 104 T CA -0.906 61.236 62.100 0.069 0.000 1.012 104 T CB 0.660 69.588 68.868 0.100 0.000 1.184 104 T HN 0.402 nan 8.240 nan 0.000 0.522 105 I N -1.191 119.573 120.570 0.323 0.000 2.657 105 I HA 0.003 4.178 4.170 0.009 0.000 0.261 105 I C 2.133 178.382 176.117 0.220 0.000 1.212 105 I CA 1.094 62.593 61.300 0.331 0.000 1.453 105 I CB -0.392 37.783 38.000 0.291 0.000 1.092 105 I HN 0.600 nan 8.210 nan 0.000 0.452 106 K N 1.161 121.653 120.400 0.153 0.000 2.288 106 K HA -0.030 4.295 4.320 0.009 0.000 0.201 106 K C 0.217 176.882 176.600 0.108 0.000 1.048 106 K CA 0.448 56.806 56.287 0.119 0.000 0.956 106 K CB 0.099 32.647 32.500 0.081 0.000 0.746 106 K HN 0.420 nan 8.250 nan 0.000 0.461 107 D N 1.042 121.496 120.400 0.090 0.000 2.302 107 D HA 0.098 4.743 4.640 0.009 0.000 0.248 107 D C -0.281 176.064 176.300 0.075 0.000 1.094 107 D CA 0.231 54.260 54.000 0.048 0.000 0.897 107 D CB 1.079 41.871 40.800 -0.013 0.000 1.200 107 D HN 0.063 nan 8.370 nan 0.000 0.429 108 R N 0.438 120.945 120.500 0.013 0.000 2.664 108 R HA 0.595 4.940 4.340 0.009 0.000 0.286 108 R C -0.447 175.833 176.300 -0.033 0.000 0.967 108 R CA -0.990 55.092 56.100 -0.031 0.000 0.933 108 R CB 1.991 32.216 30.300 -0.125 0.000 1.146 108 R HN 0.263 nan 8.270 nan 0.000 0.468 109 V N -1.449 118.441 119.914 -0.039 0.000 2.914 109 V HA 0.773 4.898 4.120 0.009 0.000 0.314 109 V C -0.349 175.671 176.094 -0.123 0.000 1.084 109 V CA -1.074 61.166 62.300 -0.101 0.000 0.963 109 V CB 1.614 33.315 31.823 -0.204 0.000 1.025 109 V HN 1.053 nan 8.190 nan 0.000 0.432 110 C N 3.083 122.282 119.300 -0.168 0.000 2.712 110 C HA 0.816 5.282 4.460 0.009 0.000 0.308 110 C C -0.131 174.672 174.990 -0.312 0.000 1.201 110 C CA -0.806 58.070 59.018 -0.237 0.000 1.554 110 C CB 1.118 28.689 27.740 -0.281 0.000 2.117 110 C HN 1.257 nan 8.230 nan 0.000 0.480 111 M N 2.922 122.326 119.600 -0.327 0.000 2.235 111 M HA 0.607 5.092 4.480 0.009 0.000 0.351 111 M C -0.961 175.128 176.300 -0.352 0.000 1.178 111 M CA 0.187 55.288 55.300 -0.331 0.000 1.143 111 M CB 0.880 33.289 32.600 -0.319 0.000 1.530 111 M HN 0.764 nan 8.290 nan 0.000 0.461 112 V N 3.633 123.356 119.914 -0.319 0.000 2.656 112 V HA 0.651 4.777 4.120 0.009 0.000 0.307 112 V C -0.493 175.402 176.094 -0.332 0.000 1.051 112 V CA -0.398 61.707 62.300 -0.324 0.000 0.893 112 V CB 2.000 33.673 31.823 -0.251 0.000 0.999 112 V HN 0.993 nan 8.190 nan 0.000 0.426 113 S N 1.969 117.457 115.700 -0.353 0.000 2.911 113 S HA 0.763 5.239 4.470 0.009 0.000 0.319 113 S C -0.729 173.652 174.600 -0.366 0.000 1.154 113 S CA -0.212 57.705 58.200 -0.471 0.000 0.857 113 S CB 2.245 65.082 63.200 -0.606 0.000 1.279 113 S HN 0.881 nan 8.310 nan 0.000 0.593 114 T N 0.865 115.159 114.554 -0.432 0.000 2.900 114 T HA 0.461 4.816 4.350 0.009 0.000 0.295 114 T C -0.021 174.458 174.700 -0.368 0.000 1.044 114 T CA -0.569 61.272 62.100 -0.433 0.000 0.995 114 T CB 0.832 69.297 68.868 -0.671 0.000 1.072 114 T HN 0.678 nan 8.240 nan 0.000 0.473 115 N N 2.454 121.025 118.700 -0.215 0.000 2.336 115 N HA 0.133 4.878 4.740 0.009 0.000 0.189 115 N C 0.472 176.047 175.510 0.109 0.000 1.113 115 N CA -0.143 52.887 53.050 -0.033 0.000 0.858 115 N CB -0.769 37.719 38.487 0.002 0.000 0.970 115 N HN 0.735 nan 8.380 nan 0.000 0.471 116 F N -0.574 119.413 119.950 0.063 0.000 3.084 116 F HA -0.296 4.233 4.527 0.004 0.000 0.286 116 F C 0.818 176.647 175.800 0.049 0.000 0.855 116 F CA 0.456 58.496 58.000 0.067 0.000 1.091 116 F CB -1.331 37.715 39.000 0.077 0.000 1.177 116 F HN 0.134 nan 8.300 nan 0.000 0.542 117 Q N -0.220 119.669 119.800 0.148 0.000 2.846 117 Q HA 0.326 4.672 4.340 0.009 0.000 0.185 117 Q C 0.554 176.608 176.000 0.089 0.000 1.105 117 Q CA -0.412 55.455 55.803 0.105 0.000 0.724 117 Q CB 0.028 28.806 28.738 0.067 0.000 4.033 117 Q HN 0.417 nan 8.270 nan 0.000 0.373 118 Q N 0.879 120.716 119.800 0.061 0.000 2.364 118 Q HA 0.032 4.378 4.340 0.009 0.000 0.267 118 Q C 1.033 177.062 176.000 0.049 0.000 0.999 118 Q CA 0.117 55.953 55.803 0.055 0.000 0.886 118 Q CB 0.577 29.339 28.738 0.040 0.000 1.243 118 Q HN 0.309 nan 8.270 nan 0.000 0.415 119 K N 0.634 121.068 120.400 0.056 0.000 2.044 119 K HA -0.223 4.102 4.320 0.009 0.000 0.210 119 K C 2.029 178.650 176.600 0.035 0.000 1.049 119 K CA 1.988 58.308 56.287 0.054 0.000 0.927 119 K CB -0.122 32.418 32.500 0.068 0.000 0.713 119 K HN 0.660 nan 8.250 nan 0.000 0.443 120 S N 0.182 115.899 115.700 0.029 0.000 2.522 120 S HA -0.028 4.447 4.470 0.009 0.000 0.227 120 S C 1.221 175.831 174.600 0.016 0.000 0.986 120 S CA 0.578 58.789 58.200 0.019 0.000 0.929 120 S CB -0.027 63.182 63.200 0.014 0.000 0.769 120 S HN 0.140 nan 8.310 nan 0.000 0.529 121 V N -0.196 119.728 119.914 0.017 0.000 2.771 121 V HA 0.542 4.667 4.120 0.009 0.000 0.355 121 V C 0.752 176.850 176.094 0.006 0.000 1.289 121 V CA -0.004 62.303 62.300 0.013 0.000 1.231 121 V CB -0.416 31.415 31.823 0.014 0.000 1.396 121 V HN 0.414 nan 8.190 nan 0.000 0.628 122 S N -0.630 115.068 115.700 -0.003 0.000 2.511 122 S HA 0.166 4.642 4.470 0.009 0.000 0.214 122 S C 1.030 175.590 174.600 -0.067 0.000 0.997 122 S CA 0.419 58.599 58.200 -0.033 0.000 0.908 122 S CB -0.057 63.119 63.200 -0.041 0.000 0.803 122 S HN 0.994 nan 8.310 nan 0.000 0.504 123 S N 2.243 117.920 115.700 -0.039 0.000 2.549 123 S HA 0.584 5.059 4.470 0.009 0.000 0.279 123 S C -0.335 174.207 174.600 -0.096 0.000 1.321 123 S CA -0.758 57.407 58.200 -0.058 0.000 1.054 123 S CB 0.288 63.502 63.200 0.024 0.000 0.899 123 S HN 0.421 nan 8.310 nan 0.000 0.497 124 L N 2.940 124.068 121.223 -0.158 0.000 2.322 124 L HA 0.711 5.056 4.340 0.009 0.000 0.281 124 L C -0.949 175.770 176.870 -0.252 0.000 1.014 124 L CA -1.006 53.729 54.840 -0.174 0.000 0.815 124 L CB 1.784 43.737 42.059 -0.176 0.000 1.247 124 L HN 0.491 nan 8.230 nan 0.000 0.421 125 V N 1.062 120.818 119.914 -0.264 0.000 2.638 125 V HA 0.415 4.540 4.120 0.009 0.000 0.306 125 V C 0.136 176.054 176.094 -0.293 0.000 1.052 125 V CA -0.609 61.450 62.300 -0.401 0.000 0.885 125 V CB 2.028 33.525 31.823 -0.543 0.000 0.999 125 V HN 0.930 nan 8.190 nan 0.000 0.424 126 S N 3.030 118.552 115.700 -0.297 0.000 2.686 126 S HA 0.507 4.982 4.470 0.009 0.000 0.270 126 S C -0.017 174.481 174.600 -0.171 0.000 1.194 126 S CA -0.694 57.386 58.200 -0.199 0.000 0.990 126 S CB 0.863 63.952 63.200 -0.186 0.000 1.029 126 S HN 0.707 nan 8.310 nan 0.000 0.560 127 E N 0.831 120.969 120.200 -0.104 0.000 2.408 127 E HA 0.247 4.602 4.350 0.009 0.000 0.259 127 E C 0.098 176.652 176.600 -0.077 0.000 1.110 127 E CA -0.111 56.245 56.400 -0.073 0.000 0.929 127 E CB 0.588 30.269 29.700 -0.031 0.000 0.971 127 E HN 0.736 nan 8.360 nan 0.000 0.438 128 S N 0.656 116.318 115.700 -0.064 0.000 2.610 128 S HA 0.422 4.897 4.470 0.009 0.000 0.273 128 S C -0.217 174.361 174.600 -0.037 0.000 1.274 128 S CA -0.807 57.355 58.200 -0.064 0.000 1.023 128 S CB 1.768 64.928 63.200 -0.067 0.000 0.962 128 S HN 0.313 nan 8.310 nan 0.000 0.523 129 S N 0.610 116.304 115.700 -0.010 0.000 2.541 129 S HA 0.412 4.887 4.470 0.009 0.000 0.280 129 S C -0.805 173.841 174.600 0.077 0.000 1.112 129 S CA -0.743 57.514 58.200 0.094 0.000 0.925 129 S CB 0.605 63.970 63.200 0.274 0.000 1.067 129 S HN 0.783 nan 8.310 nan 0.000 0.479 130 H N 2.515 121.683 119.070 0.164 0.000 2.730 130 H HA 0.459 5.020 4.556 0.009 0.000 0.376 130 H C 0.303 175.898 175.328 0.444 0.000 1.299 130 H CA 0.587 56.748 56.048 0.189 0.000 1.447 130 H CB 0.609 30.384 29.762 0.021 0.000 1.493 130 H HN 0.711 nan 8.280 nan 0.000 0.619 131 I N -1.810 119.141 120.570 0.635 0.000 2.769 131 I HA 0.541 4.716 4.170 0.009 0.000 0.298 131 I C -1.167 175.416 176.117 0.777 0.000 1.128 131 I CA -1.001 60.764 61.300 0.774 0.000 1.031 131 I CB 2.387 40.813 38.000 0.710 0.000 1.235 131 I HN 0.076 nan 8.210 nan 0.000 0.423 132 V N 3.895 124.265 119.914 0.759 0.000 2.569 132 V HA 0.319 4.445 4.120 0.009 0.000 0.301 132 V C -0.339 175.881 176.094 0.210 0.000 1.044 132 V CA -0.453 62.139 62.300 0.488 0.000 0.874 132 V CB 1.510 33.604 31.823 0.451 0.000 1.002 132 V HN 0.832 nan 8.190 nan 0.000 0.424 133 H N 4.021 122.848 119.070 -0.405 0.000 2.764 133 H HA 0.248 4.809 4.556 0.009 0.000 0.341 133 H C -0.152 174.890 175.328 -0.478 0.000 1.072 133 H CA -0.380 55.013 56.048 -1.091 0.000 1.444 133 H CB 1.150 29.949 29.762 -1.606 0.000 1.458 133 H HN 0.573 nan 8.280 nan 0.000 0.572 134 K N 4.836 124.666 120.400 -0.950 0.000 2.284 134 K HA 0.042 4.367 4.320 0.009 0.000 0.287 134 K C -0.321 175.639 176.600 -1.067 0.000 1.081 134 K CA -0.474 55.367 56.287 -0.742 0.000 0.910 134 K CB 0.327 32.549 32.500 -0.463 0.000 1.088 134 K HN 0.677 nan 8.250 nan 0.000 0.478 135 E N 3.656 123.453 120.200 -0.671 0.000 2.442 135 E HA -0.113 4.242 4.350 0.009 0.000 0.262 135 E C -0.621 175.792 176.600 -0.312 0.000 1.004 135 E CA 0.523 56.673 56.400 -0.416 0.000 0.928 135 E CB 0.292 29.861 29.700 -0.218 0.000 0.937 135 E HN 0.754 nan 8.360 nan 0.000 0.446 136 D N 1.497 121.810 120.400 -0.145 0.000 3.076 136 D HA -0.173 4.473 4.640 0.009 0.000 0.218 136 D C -0.120 176.114 176.300 -0.111 0.000 1.156 136 D CA 1.583 55.527 54.000 -0.093 0.000 0.921 136 D CB -1.821 38.926 40.800 -0.089 0.000 1.113 136 D HN 0.633 nan 8.370 nan 0.000 0.418 137 T N -5.053 109.411 114.554 -0.150 0.000 2.778 137 T HA 0.592 4.948 4.350 0.009 0.000 0.293 137 T C 0.505 175.140 174.700 -0.108 0.000 1.144 137 T CA -0.416 61.592 62.100 -0.153 0.000 1.010 137 T CB 1.937 70.772 68.868 -0.055 0.000 1.325 137 T HN -0.239 nan 8.240 nan 0.000 0.515 138 S N -0.163 115.361 115.700 -0.293 0.000 2.582 138 S HA 0.402 4.877 4.470 0.009 0.000 0.234 138 S C -0.709 173.755 174.600 -0.227 0.000 0.961 138 S CA -0.556 57.520 58.200 -0.206 0.000 0.953 138 S CB -0.653 62.367 63.200 -0.300 0.000 0.800 138 S HN 0.494 nan 8.310 nan 0.000 0.471 139 F N 0.938 120.860 119.950 -0.048 0.000 2.385 139 F HA 0.530 5.062 4.527 0.008 0.000 0.336 139 F C -0.200 175.548 175.800 -0.087 0.000 1.100 139 F CA -1.162 56.834 58.000 -0.005 0.000 1.116 139 F CB 0.691 39.724 39.000 0.056 0.000 1.166 139 F HN 0.138 nan 8.300 nan 0.000 0.511 140 W N 1.934 123.170 121.300 -0.106 0.000 2.785 140 W HA 0.460 5.126 4.660 0.009 0.000 0.333 140 W C -0.515 175.981 176.519 -0.039 0.000 1.062 140 W CA -0.852 56.377 57.345 -0.193 0.000 1.233 140 W CB 1.266 30.282 29.460 -0.739 0.000 1.413 140 W HN 0.350 nan 8.180 nan 0.000 0.489 141 Q N 3.117 123.073 119.800 0.259 0.000 2.314 141 Q HA 0.242 4.587 4.340 0.009 0.000 0.258 141 Q C -0.442 175.562 176.000 0.007 0.000 0.954 141 Q CA 0.098 55.762 55.803 -0.231 0.000 0.890 141 Q CB 0.673 29.107 28.738 -0.508 0.000 1.210 141 Q HN 0.633 nan 8.270 nan 0.000 0.410 142 H N -0.125 118.840 119.070 -0.175 0.000 2.894 142 H HA 0.365 4.927 4.556 0.009 0.000 0.368 142 H C -1.004 174.205 175.328 -0.198 0.000 1.181 142 H CA -0.987 55.138 56.048 0.127 0.000 1.146 142 H CB 0.710 30.681 29.762 0.348 0.000 1.839 142 H HN 0.648 nan 8.280 nan 0.000 0.557 143 W N 1.649 123.095 121.300 0.243 0.000 2.926 143 W HA 0.343 5.008 4.660 0.008 0.000 0.419 143 W C -0.716 175.891 176.519 0.147 0.000 0.993 143 W CA -0.279 57.134 57.345 0.114 0.000 2.025 143 W CB 0.595 30.107 29.460 0.087 0.000 1.152 143 W HN 0.392 nan 8.180 nan 0.000 0.659 144 I N 1.081 121.917 120.570 0.443 0.000 2.365 144 I HA 0.083 4.258 4.170 0.009 0.000 0.291 144 I C 0.961 177.162 176.117 0.140 0.000 1.004 144 I CA 0.074 61.511 61.300 0.229 0.000 1.311 144 I CB 1.192 39.231 38.000 0.066 0.000 1.401 144 I HN -0.332 nan 8.210 nan 0.000 0.491 145 T N 5.010 119.600 114.554 0.059 0.000 2.908 145 T HA 0.183 4.538 4.350 0.009 0.000 0.301 145 T C 0.248 174.938 174.700 -0.017 0.000 1.019 145 T CA 0.087 62.199 62.100 0.019 0.000 1.152 145 T CB -0.003 68.873 68.868 0.013 0.000 0.966 145 T HN 0.817 nan 8.240 nan 0.000 0.540 146 T N 0.807 115.345 114.554 -0.026 0.000 2.896 146 T HA 0.746 5.101 4.350 0.009 0.000 0.297 146 T C -0.885 173.820 174.700 0.009 0.000 1.108 146 T CA -1.294 60.771 62.100 -0.058 0.000 1.004 146 T CB 2.192 70.934 68.868 -0.210 0.000 1.159 146 T HN 0.658 nan 8.240 nan 0.000 0.499 147 K N 0.248 120.671 120.400 0.038 0.000 2.378 147 K HA 0.543 4.868 4.320 0.009 0.000 0.244 147 K C -1.178 175.487 176.600 0.107 0.000 1.039 147 K CA -1.059 55.268 56.287 0.066 0.000 0.863 147 K CB 1.212 33.743 32.500 0.052 0.000 1.326 147 K HN 0.495 nan 8.250 nan 0.000 0.460 148 D N 0.036 120.493 120.400 0.095 0.000 2.506 148 D HA 0.077 4.723 4.640 0.009 0.000 0.234 148 D C 0.877 177.244 176.300 0.112 0.000 1.143 148 D CA 2.364 56.426 54.000 0.104 0.000 0.871 148 D CB 0.815 41.656 40.800 0.067 0.000 1.190 148 D HN 0.910 nan 8.370 nan 0.000 0.459 149 G N 2.217 111.096 108.800 0.132 0.000 2.179 149 G HA2 -0.278 3.688 3.960 0.009 0.000 0.220 149 G HA3 -0.278 3.688 3.960 0.009 0.000 0.220 149 G C 0.687 175.726 174.900 0.233 0.000 0.990 149 G CA -0.088 45.080 45.100 0.114 0.000 0.646 149 G HN 0.546 nan 8.290 nan 0.000 0.517 150 Q N -0.030 119.962 119.800 0.318 0.000 2.219 150 Q HA 0.598 4.943 4.340 0.009 0.000 0.209 150 Q C 1.282 177.583 176.000 0.502 0.000 0.854 150 Q CA 0.320 56.387 55.803 0.441 0.000 0.960 150 Q CB 1.096 29.964 28.738 0.217 0.000 1.116 150 Q HN 0.766 nan 8.270 nan 0.000 0.500 151 A N 0.228 123.316 122.820 0.446 0.000 2.483 151 A HA 0.419 4.744 4.320 0.009 0.000 0.238 151 A C 1.292 179.062 177.584 0.310 0.000 1.070 151 A CA 0.982 53.246 52.037 0.379 0.000 0.770 151 A CB -0.195 18.999 19.000 0.325 0.000 1.008 151 A HN 0.518 nan 8.150 nan 0.000 0.497 152 G N 0.900 109.849 108.800 0.248 0.000 2.241 152 G HA2 -0.226 3.740 3.960 0.009 0.000 0.244 152 G HA3 -0.226 3.740 3.960 0.009 0.000 0.244 152 G C 0.547 175.585 174.900 0.230 0.000 0.998 152 G CA 0.361 45.587 45.100 0.210 0.000 0.621 152 G HN 1.338 nan 8.290 nan 0.000 0.519 153 S N 3.829 119.663 115.700 0.224 0.000 2.525 153 S HA 0.441 4.916 4.470 0.009 0.000 0.285 153 S C -1.732 172.871 174.600 0.004 0.000 1.283 153 S CA -0.194 58.014 58.200 0.012 0.000 1.072 153 S CB 1.340 64.471 63.200 -0.117 0.000 0.867 153 S HN 0.470 nan 8.310 nan 0.000 0.492 154 P HA 0.146 nan 4.420 nan 0.000 0.271 154 P C -0.955 176.249 177.300 -0.160 0.000 1.216 154 P CA -0.404 62.674 63.100 -0.036 0.000 0.776 154 P CB 0.421 32.103 31.700 -0.030 0.000 0.881 155 L N 3.915 124.995 121.223 -0.238 0.000 2.272 155 L HA 0.355 4.700 4.340 0.009 0.000 0.289 155 L C 0.185 176.879 176.870 -0.294 0.000 1.032 155 L CA -0.601 53.995 54.840 -0.407 0.000 0.810 155 L CB 1.335 42.873 42.059 -0.869 0.000 1.205 155 L HN 0.146 nan 8.230 nan 0.000 0.422 156 V N 2.176 121.965 119.914 -0.209 0.000 2.495 156 V HA 0.327 4.452 4.120 0.009 0.000 0.298 156 V C 0.518 176.575 176.094 -0.061 0.000 1.031 156 V CA -0.716 61.527 62.300 -0.095 0.000 0.871 156 V CB 1.959 33.809 31.823 0.046 0.000 0.988 156 V HN 0.867 nan 8.190 nan 0.000 0.432 157 S N 3.382 119.044 115.700 -0.063 0.000 2.531 157 S HA 0.182 4.657 4.470 0.009 0.000 0.279 157 S C 0.997 175.599 174.600 0.002 0.000 1.305 157 S CA -0.478 57.695 58.200 -0.044 0.000 1.058 157 S CB 0.302 63.469 63.200 -0.055 0.000 0.899 157 S HN 0.662 nan 8.310 nan 0.000 0.493 158 I N 4.271 124.849 120.570 0.014 0.000 3.428 158 I HA 0.178 4.354 4.170 0.009 0.000 0.286 158 I C 1.387 177.496 176.117 -0.014 0.000 1.287 158 I CA 0.793 62.112 61.300 0.031 0.000 1.396 158 I CB -0.496 37.536 38.000 0.054 0.000 1.062 158 I HN 0.623 nan 8.210 nan 0.000 0.471 159 I N 2.126 122.684 120.570 -0.021 0.000 2.193 159 I HA -0.170 4.005 4.170 0.009 0.000 0.240 159 I C 1.491 177.583 176.117 -0.042 0.000 1.084 159 I CA 1.842 63.127 61.300 -0.025 0.000 1.365 159 I CB -0.228 37.764 38.000 -0.014 0.000 1.064 159 I HN 0.419 nan 8.210 nan 0.000 0.410 160 D N -1.020 119.349 120.400 -0.051 0.000 2.539 160 D HA 0.144 4.790 4.640 0.009 0.000 0.232 160 D C 1.284 177.528 176.300 -0.092 0.000 1.256 160 D CA 0.444 54.405 54.000 -0.065 0.000 0.810 160 D CB 0.220 40.991 40.800 -0.047 0.000 1.090 160 D HN 0.271 nan 8.370 nan 0.000 0.519 161 G N 0.625 109.363 108.800 -0.102 0.000 2.166 161 G HA2 -0.343 3.622 3.960 0.009 0.000 0.260 161 G HA3 -0.343 3.622 3.960 0.009 0.000 0.260 161 G C -0.047 174.777 174.900 -0.126 0.000 0.986 161 G CA 0.192 45.213 45.100 -0.131 0.000 0.683 161 G HN 0.503 nan 8.290 nan 0.000 0.527 162 N N -0.350 118.280 118.700 -0.118 0.000 2.482 162 N HA 0.390 5.136 4.740 0.009 0.000 0.260 162 N C 0.427 175.823 175.510 -0.191 0.000 1.236 162 N CA -0.269 52.685 53.050 -0.160 0.000 0.938 162 N CB 0.710 39.133 38.487 -0.108 0.000 1.128 162 N HN 0.224 nan 8.380 nan 0.000 0.448 163 I N 2.595 122.969 120.570 -0.326 0.000 2.371 163 I HA 0.006 4.181 4.170 0.009 0.000 0.290 163 I C 1.178 177.236 176.117 -0.099 0.000 1.028 163 I CA -0.096 61.035 61.300 -0.282 0.000 1.345 163 I CB 0.846 38.527 38.000 -0.531 0.000 1.407 163 I HN 0.454 nan 8.210 nan 0.000 0.501 164 L N 5.686 126.899 121.223 -0.016 0.000 2.556 164 L HA 0.430 4.776 4.340 0.009 0.000 0.226 164 L C 0.926 177.964 176.870 0.279 0.000 1.089 164 L CA 0.010 54.895 54.840 0.075 0.000 0.864 164 L CB 0.066 42.061 42.059 -0.106 0.000 1.067 164 L HN 0.803 nan 8.230 nan 0.000 0.477 165 G N 0.749 109.691 108.800 0.236 0.000 2.430 165 G HA2 0.466 4.431 3.960 0.009 0.000 0.300 165 G HA3 0.466 4.431 3.960 0.009 0.000 0.300 165 G C -1.869 173.086 174.900 0.091 0.000 1.330 165 G CA -0.531 44.657 45.100 0.147 0.000 0.813 165 G HN 0.005 nan 8.290 nan 0.000 0.487 166 I N -2.363 118.247 120.570 0.066 0.000 2.647 166 I HA 0.698 4.874 4.170 0.009 0.000 0.295 166 I C -0.261 176.013 176.117 0.263 0.000 1.078 166 I CA -1.232 60.140 61.300 0.121 0.000 1.048 166 I CB 2.222 40.271 38.000 0.081 0.000 1.239 166 I HN 0.637 nan 8.210 nan 0.000 0.421 167 H N 3.509 122.688 119.070 0.181 0.000 2.972 167 H HA 0.225 4.787 4.556 0.009 0.000 0.343 167 H C 0.349 175.872 175.328 0.325 0.000 1.054 167 H CA 1.243 57.466 56.048 0.292 0.000 1.412 167 H CB 1.232 31.125 29.762 0.217 0.000 1.385 167 H HN 0.784 nan 8.280 nan 0.000 0.600 168 S N 3.106 118.570 115.700 -0.394 0.000 3.770 168 S HA 0.314 4.789 4.470 0.009 0.000 0.238 168 S C -0.594 173.873 174.600 -0.222 0.000 1.143 168 S CA -0.297 57.864 58.200 -0.065 0.000 0.869 168 S CB 0.168 63.553 63.200 0.308 0.000 1.057 168 S HN 0.442 nan 8.310 nan 0.000 0.507 169 L N 1.203 122.283 121.223 -0.239 0.000 2.323 169 L HA 0.695 5.040 4.340 0.009 0.000 0.265 169 L C -0.580 176.263 176.870 -0.045 0.000 1.012 169 L CA -0.627 54.098 54.840 -0.191 0.000 0.820 169 L CB 2.169 43.999 42.059 -0.382 0.000 1.334 169 L HN 0.189 nan 8.230 nan 0.000 0.427 170 T N -1.082 113.437 114.554 -0.058 0.000 2.900 170 T HA 0.289 4.645 4.350 0.009 0.000 0.295 170 T C -0.971 173.707 174.700 -0.037 0.000 1.044 170 T CA -0.454 61.654 62.100 0.013 0.000 0.995 170 T CB 1.076 69.967 68.868 0.038 0.000 1.072 170 T HN 0.509 nan 8.240 nan 0.000 0.473 171 H N 2.257 121.299 119.070 -0.047 0.000 2.803 171 H HA 0.166 4.727 4.556 0.009 0.000 0.330 171 H C 1.496 176.777 175.328 -0.078 0.000 1.057 171 H CA 1.124 57.126 56.048 -0.077 0.000 1.458 171 H CB 1.567 31.338 29.762 0.016 0.000 1.470 171 H HN 0.865 nan 8.280 nan 0.000 0.560 172 T N -0.108 114.339 114.554 -0.179 0.000 3.055 172 T HA -0.114 4.241 4.350 0.009 0.000 0.265 172 T C 1.536 176.268 174.700 0.053 0.000 1.111 172 T CA 1.283 63.338 62.100 -0.076 0.000 1.118 172 T CB -0.095 68.676 68.868 -0.161 0.000 0.909 172 T HN 0.652 nan 8.240 nan 0.000 0.501 173 T N -0.817 113.883 114.554 0.244 0.000 2.964 173 T HA 0.156 4.512 4.350 0.009 0.000 0.249 173 T C 1.594 176.371 174.700 0.128 0.000 1.000 173 T CA 0.245 62.449 62.100 0.172 0.000 0.992 173 T CB -0.523 68.430 68.868 0.142 0.000 1.087 173 T HN 0.646 nan 8.240 nan 0.000 0.489 174 N N 0.655 119.432 118.700 0.128 0.000 2.220 174 N HA 0.285 5.031 4.740 0.009 0.000 0.195 174 N C 1.681 177.148 175.510 -0.070 0.000 1.123 174 N CA 0.327 53.309 53.050 -0.113 0.000 0.874 174 N CB 0.334 38.611 38.487 -0.350 0.000 0.995 174 N HN 0.492 nan 8.380 nan 0.000 0.498 175 G N 1.362 110.173 108.800 0.019 0.000 2.184 175 G HA2 -0.364 3.601 3.960 0.009 0.000 0.264 175 G HA3 -0.364 3.601 3.960 0.009 0.000 0.264 175 G C 0.121 174.973 174.900 -0.080 0.000 0.975 175 G CA 0.553 45.649 45.100 -0.006 0.000 0.642 175 G HN 0.700 nan 8.290 nan 0.000 0.536 176 S N 0.233 115.863 115.700 -0.118 0.000 2.560 176 S HA 0.501 4.976 4.470 0.009 0.000 0.284 176 S C 0.120 174.457 174.600 -0.437 0.000 1.327 176 S CA -0.232 57.764 58.200 -0.341 0.000 1.055 176 S CB 1.432 64.428 63.200 -0.341 0.000 0.868 176 S HN 0.379 nan 8.310 nan 0.000 0.506 177 N N 1.233 119.461 118.700 -0.786 0.000 2.361 177 N HA 0.520 5.266 4.740 0.009 0.000 0.302 177 N C -1.566 173.355 175.510 -0.982 0.000 1.074 177 N CA -0.353 52.310 53.050 -0.645 0.000 0.850 177 N CB 1.160 39.263 38.487 -0.640 0.000 1.228 177 N HN 0.695 nan 8.380 nan 0.000 0.491 178 Y N 0.574 120.798 120.300 -0.127 0.000 2.492 178 Y HA 0.431 4.986 4.550 0.009 0.000 0.346 178 Y C -0.118 176.012 175.900 0.383 0.000 0.997 178 Y CA -1.217 56.918 58.100 0.058 0.000 1.025 178 Y CB 1.237 39.670 38.460 -0.045 0.000 1.263 178 Y HN 0.430 nan 8.280 nan 0.000 0.454 179 F N 0.556 120.879 119.950 0.622 0.000 2.497 179 F HA 0.837 5.369 4.527 0.010 0.000 0.331 179 F C -1.017 175.065 175.800 0.471 0.000 1.060 179 F CA -1.527 56.766 58.000 0.488 0.000 0.989 179 F CB 0.802 40.033 39.000 0.384 0.000 1.245 179 F HN 0.279 nan 8.300 nan 0.000 0.486 180 V N 2.561 122.721 119.914 0.409 0.000 2.427 180 V HA 0.362 4.488 4.120 0.009 0.000 0.286 180 V C -0.443 175.684 176.094 0.054 0.000 1.034 180 V CA -0.450 61.869 62.300 0.031 0.000 0.893 180 V CB 1.069 32.763 31.823 -0.216 0.000 0.982 180 V HN 1.000 nan 8.190 nan 0.000 0.452 181 E N 5.718 125.932 120.200 0.022 0.000 2.349 181 E HA 0.372 4.727 4.350 0.009 0.000 0.265 181 E C -0.916 175.530 176.600 -0.255 0.000 1.064 181 E CA -0.547 55.890 56.400 0.062 0.000 0.886 181 E CB 0.809 30.622 29.700 0.188 0.000 1.036 181 E HN 0.529 nan 8.360 nan 0.000 0.413 182 F N 2.122 122.028 119.950 -0.074 0.000 2.418 182 F HA 0.233 4.765 4.527 0.008 0.000 0.341 182 F C -1.537 174.198 175.800 -0.108 0.000 1.120 182 F CA -1.731 56.115 58.000 -0.256 0.000 1.232 182 F CB 0.602 39.393 39.000 -0.348 0.000 1.175 182 F HN 0.429 nan 8.300 nan 0.000 0.569 183 P HA 0.106 nan 4.420 nan 0.000 0.279 183 P C -1.183 176.240 177.300 0.206 0.000 1.276 183 P CA -0.620 62.566 63.100 0.144 0.000 0.801 183 P CB 0.630 32.432 31.700 0.169 0.000 1.127 184 E N 0.149 120.448 120.200 0.164 0.000 2.390 184 E HA 0.058 4.413 4.350 0.009 0.000 0.261 184 E C -0.429 176.274 176.600 0.172 0.000 1.076 184 E CA -0.648 55.842 56.400 0.150 0.000 0.905 184 E CB -0.069 29.692 29.700 0.102 0.000 0.984 184 E HN 0.274 nan 8.360 nan 0.000 0.427 185 K N 0.872 121.359 120.400 0.144 0.000 3.035 185 K HA -0.268 4.057 4.320 0.009 0.000 0.262 185 K C 0.145 176.828 176.600 0.139 0.000 1.024 185 K CA 0.600 56.952 56.287 0.108 0.000 0.748 185 K CB -1.722 30.814 32.500 0.060 0.000 1.247 185 K HN 0.608 nan 8.250 nan 0.000 0.482 186 F N 0.520 120.494 119.950 0.040 0.000 2.095 186 F HA -0.225 4.307 4.527 0.009 0.000 0.298 186 F C 1.959 177.714 175.800 -0.076 0.000 1.104 186 F CA 1.982 59.997 58.000 0.024 0.000 1.232 186 F CB -0.177 38.760 39.000 -0.106 0.000 0.987 186 F HN -0.015 nan 8.300 nan 0.000 0.475 187 V N 0.698 120.392 119.914 -0.367 0.000 2.295 187 V HA -0.288 3.837 4.120 0.009 0.000 0.246 187 V C 2.799 178.701 176.094 -0.320 0.000 1.049 187 V CA 1.872 63.857 62.300 -0.525 0.000 1.024 187 V CB -1.663 29.982 31.823 -0.297 0.000 0.648 187 V HN 0.500 nan 8.190 nan 0.000 0.447 188 A N -0.320 122.407 122.820 -0.156 0.000 1.902 188 A HA -0.220 4.105 4.320 0.009 0.000 0.217 188 A C 2.378 179.870 177.584 -0.154 0.000 1.181 188 A CA 2.595 54.571 52.037 -0.102 0.000 0.623 188 A CB -0.849 18.124 19.000 -0.044 0.000 0.818 188 A HN 0.524 nan 8.150 nan 0.000 0.443 189 T N -2.192 112.243 114.554 -0.199 0.000 2.937 189 T HA 0.027 4.382 4.350 0.009 0.000 0.260 189 T C 1.530 175.888 174.700 -0.571 0.000 1.051 189 T CA 1.501 63.400 62.100 -0.336 0.000 1.141 189 T CB -0.254 68.424 68.868 -0.317 0.000 0.879 189 T HN 0.581 nan 8.240 nan 0.000 0.459 190 Y N -0.100 119.936 120.300 -0.441 0.000 2.559 190 Y HA 0.419 4.975 4.550 0.009 0.000 0.279 190 Y C 1.924 177.524 175.900 -0.501 0.000 1.117 190 Y CA -0.059 57.723 58.100 -0.529 0.000 1.263 190 Y CB 0.109 38.142 38.460 -0.713 0.000 1.230 190 Y HN 0.035 nan 8.280 nan 0.000 0.528 191 L N -0.168 120.766 121.223 -0.482 0.000 2.115 191 L HA -0.040 4.305 4.340 0.009 0.000 0.200 191 L C 1.216 177.988 176.870 -0.163 0.000 1.094 191 L CA 1.387 55.908 54.840 -0.532 0.000 0.769 191 L CB -0.606 41.101 42.059 -0.587 0.000 0.931 191 L HN 0.183 nan 8.230 nan 0.000 0.455 192 D N 0.200 120.567 120.400 -0.056 0.000 2.325 192 D HA 0.194 4.839 4.640 0.009 0.000 0.234 192 D C 0.373 176.700 176.300 0.046 0.000 1.122 192 D CA -0.076 53.965 54.000 0.068 0.000 0.850 192 D CB 0.042 40.898 40.800 0.093 0.000 0.921 192 D HN 0.175 nan 8.370 nan 0.000 0.513 193 A N -0.331 122.507 122.820 0.032 0.000 2.248 193 A HA 0.768 5.093 4.320 0.009 0.000 0.316 193 A C 1.073 178.753 177.584 0.159 0.000 1.101 193 A CA -0.224 51.838 52.037 0.041 0.000 0.875 193 A CB 1.207 20.172 19.000 -0.058 0.000 1.207 193 A HN 0.204 nan 8.150 nan 0.000 0.504 194 A N -0.687 122.208 122.820 0.125 0.000 2.013 194 A HA 0.306 4.631 4.320 0.009 0.000 0.204 194 A C 0.356 178.085 177.584 0.243 0.000 1.262 194 A CA 0.412 52.539 52.037 0.150 0.000 0.800 194 A CB -0.094 18.947 19.000 0.068 0.000 0.909 194 A HN 0.714 nan 8.150 nan 0.000 0.472 195 D N -1.144 119.346 120.400 0.150 0.000 2.312 195 D HA 0.448 5.094 4.640 0.009 0.000 0.248 195 D C 0.940 177.277 176.300 0.061 0.000 1.086 195 D CA 1.053 55.121 54.000 0.113 0.000 0.948 195 D CB 1.128 41.941 40.800 0.022 0.000 1.162 195 D HN 0.538 nan 8.370 nan 0.000 0.446 196 G N 0.140 108.961 108.800 0.035 0.000 2.176 196 G HA2 -0.222 3.743 3.960 0.009 0.000 0.232 196 G HA3 -0.222 3.743 3.960 0.009 0.000 0.232 196 G C -0.465 174.330 174.900 -0.175 0.000 0.986 196 G CA -0.470 44.566 45.100 -0.106 0.000 0.643 196 G HN 0.371 nan 8.290 nan 0.000 0.522 197 W N 0.582 121.887 121.300 0.009 0.000 2.376 197 W HA 0.657 5.322 4.660 0.008 0.000 0.322 197 W C 0.919 177.463 176.519 0.041 0.000 1.160 197 W CA -0.101 57.257 57.345 0.021 0.000 1.218 197 W CB 1.077 30.551 29.460 0.024 0.000 1.205 197 W HN 0.795 nan 8.180 nan 0.000 0.559 198 C N 0.637 120.111 119.300 0.289 0.000 3.239 198 C HA 0.710 5.176 4.460 0.009 0.000 0.317 198 C C -0.719 174.396 174.990 0.208 0.000 1.310 198 C CA -1.648 57.499 59.018 0.215 0.000 1.371 198 C CB 1.131 28.984 27.740 0.188 0.000 1.714 198 C HN 0.733 nan 8.230 nan 0.000 0.473 199 K N 0.665 121.160 120.400 0.158 0.000 2.168 199 K HA 0.473 4.798 4.320 0.009 0.000 0.239 199 K C 0.209 176.885 176.600 0.127 0.000 0.999 199 K CA -0.425 55.940 56.287 0.130 0.000 0.900 199 K CB 0.538 33.091 32.500 0.089 0.000 1.111 199 K HN 0.879 nan 8.250 nan 0.000 0.452 200 N N 0.503 119.265 118.700 0.103 0.000 2.725 200 N HA -0.196 4.549 4.740 0.009 0.000 0.249 200 N C -1.210 174.362 175.510 0.104 0.000 1.103 200 N CA 0.321 53.418 53.050 0.078 0.000 0.707 200 N CB -1.035 37.481 38.487 0.049 0.000 1.043 200 N HN 0.589 nan 8.380 nan 0.000 0.553 201 W N 1.584 122.865 121.300 -0.031 0.000 2.223 201 W HA 0.232 4.897 4.660 0.009 0.000 0.334 201 W C 0.105 176.621 176.519 -0.005 0.000 1.334 201 W CA 0.208 57.541 57.345 -0.020 0.000 1.246 201 W CB 0.463 29.904 29.460 -0.033 0.000 1.184 201 W HN 0.028 nan 8.180 nan 0.000 0.563 202 K N 7.555 127.431 120.400 -0.872 0.000 2.292 202 K HA 0.230 4.555 4.320 0.009 0.000 0.257 202 K C -1.011 174.820 176.600 -1.282 0.000 0.940 202 K CA -1.141 54.695 56.287 -0.752 0.000 0.811 202 K CB 1.720 33.996 32.500 -0.374 0.000 1.120 202 K HN 0.382 nan 8.250 nan 0.000 0.428 203 F N 3.023 122.402 119.950 -0.952 0.000 2.572 203 F HA 0.049 4.582 4.527 0.010 0.000 0.370 203 F C 0.088 175.722 175.800 -0.276 0.000 1.103 203 F CA 0.428 58.090 58.000 -0.563 0.000 1.286 203 F CB 0.391 39.389 39.000 -0.003 0.000 1.105 203 F HN 0.492 nan 8.300 nan 0.000 0.583 204 N N 4.425 122.537 118.700 -0.980 0.000 2.558 204 N HA 0.334 5.079 4.740 0.009 0.000 0.285 204 N C 0.119 175.185 175.510 -0.740 0.000 1.112 204 N CA 0.114 52.760 53.050 -0.673 0.000 0.857 204 N CB 1.568 39.850 38.487 -0.342 0.000 1.376 204 N HN 0.704 nan 8.380 nan 0.000 0.526 205 A N 2.579 125.035 122.820 -0.607 0.000 2.024 205 A HA -0.141 4.184 4.320 0.009 0.000 0.220 205 A C 1.246 178.959 177.584 0.215 0.000 1.164 205 A CA 1.535 53.541 52.037 -0.051 0.000 0.643 205 A CB -0.188 18.953 19.000 0.235 0.000 0.806 205 A HN 0.685 nan 8.150 nan 0.000 0.451 206 D N -0.239 120.191 120.400 0.050 0.000 2.263 206 D HA -0.076 4.569 4.640 0.009 0.000 0.208 206 D C 1.501 177.843 176.300 0.069 0.000 0.971 206 D CA 1.089 55.145 54.000 0.094 0.000 0.867 206 D CB -0.154 40.655 40.800 0.015 0.000 0.929 206 D HN 0.496 nan 8.370 nan 0.000 0.492 207 K N -0.246 120.147 120.400 -0.012 0.000 2.458 207 K HA 0.194 4.519 4.320 0.009 0.000 0.194 207 K C 0.268 176.838 176.600 -0.050 0.000 1.024 207 K CA 0.018 56.288 56.287 -0.028 0.000 1.108 207 K CB 0.704 33.178 32.500 -0.043 0.000 0.846 207 K HN 0.143 nan 8.250 nan 0.000 0.518 208 I N 0.799 121.330 120.570 -0.064 0.000 2.412 208 I HA 0.068 4.243 4.170 0.009 0.000 0.296 208 I C -0.106 175.738 176.117 -0.456 0.000 0.987 208 I CA -0.542 60.580 61.300 -0.297 0.000 1.180 208 I CB 2.003 39.759 38.000 -0.407 0.000 1.340 208 I HN -0.138 nan 8.210 nan 0.000 0.455 209 S N 4.503 119.943 115.700 -0.433 0.000 2.481 209 S HA 0.086 4.561 4.470 0.009 0.000 0.276 209 S C 0.019 174.401 174.600 -0.363 0.000 1.247 209 S CA -0.311 57.717 58.200 -0.286 0.000 1.053 209 S CB 0.251 63.340 63.200 -0.186 0.000 0.925 209 S HN 0.559 nan 8.310 nan 0.000 0.491 210 W N 2.394 123.758 121.300 0.107 0.000 3.107 210 W HA 0.312 4.977 4.660 0.008 0.000 0.293 210 W C 1.658 178.197 176.519 0.033 0.000 1.239 210 W CA 0.082 57.535 57.345 0.180 0.000 1.653 210 W CB -0.344 29.204 29.460 0.147 0.000 1.068 210 W HN 1.038 nan 8.180 nan 0.000 0.615 211 G N 1.760 110.625 108.800 0.108 0.000 2.672 211 G HA2 -0.488 3.478 3.960 0.009 0.000 0.324 211 G HA3 -0.488 3.478 3.960 0.009 0.000 0.324 211 G C 1.236 176.115 174.900 -0.036 0.000 1.286 211 G CA 1.887 46.960 45.100 -0.045 0.000 1.004 211 G HN 0.450 nan 8.290 nan 0.000 0.548 212 S N 0.007 115.603 115.700 -0.175 0.000 2.593 212 S HA 0.409 4.885 4.470 0.009 0.000 0.217 212 S C 0.931 175.507 174.600 -0.040 0.000 0.966 212 S CA 0.121 58.251 58.200 -0.116 0.000 0.914 212 S CB -0.143 62.968 63.200 -0.149 0.000 0.776 212 S HN 0.480 nan 8.310 nan 0.000 0.523 213 F N 2.357 122.301 119.950 -0.010 0.000 2.506 213 F HA 0.268 4.800 4.527 0.009 0.000 0.351 213 F C 0.764 176.498 175.800 -0.110 0.000 1.136 213 F CA -0.344 57.615 58.000 -0.068 0.000 1.298 213 F CB 0.718 39.713 39.000 -0.008 0.000 1.145 213 F HN -0.006 nan 8.300 nan 0.000 0.593 214 T N 4.393 118.941 114.554 -0.011 0.000 2.786 214 T HA 0.277 4.632 4.350 0.009 0.000 0.283 214 T C -0.679 173.767 174.700 -0.423 0.000 0.992 214 T CA -0.575 61.394 62.100 -0.219 0.000 0.954 214 T CB 1.183 69.954 68.868 -0.162 0.000 0.934 214 T HN 0.289 nan 8.240 nan 0.000 0.440 215 L N 5.956 126.751 121.223 -0.715 0.000 2.418 215 L HA 0.420 4.765 4.340 0.009 0.000 0.274 215 L C -0.182 176.416 176.870 -0.453 0.000 1.135 215 L CA 0.358 54.726 54.840 -0.785 0.000 0.870 215 L CB 0.131 41.449 42.059 -1.236 0.000 1.154 215 L HN 0.430 nan 8.230 nan 0.000 0.462 216 V N 0.000 119.699 119.914 -0.358 0.000 2.409 216 V HA 0.000 4.125 4.120 0.009 0.000 0.244 216 V CA 0.000 62.154 62.300 -0.243 0.000 1.235 216 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556