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 2xux_1_N DATA FIRST_RESID 1 DATA SEQUENCE MKTYVPKQVE PRWVLIDAEG KTLGRLATKI ATLLRGKHRP DWTPNVAMGD DATA SEQUENCE FVVVVNADKI RVTGKKLEQK IYTRYSGYPG GLKKIPLEKM LATHPERVLE DATA SEQUENCE HAVKGMLPKG PLGRRLFKRL KVYAGPDHPH QAQRPEKL 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 0.000 176.239 176.300 -0.102 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.056 0.000 0.988 1 M CB 0.000 32.567 32.600 -0.055 0.000 1.302 2 K N 2.631 122.945 120.400 -0.144 0.000 2.450 2 K HA 0.730 5.049 4.320 -0.000 0.000 0.257 2 K C -0.710 175.480 176.600 -0.683 0.000 0.953 2 K CA -0.240 55.853 56.287 -0.323 0.000 0.844 2 K CB 2.328 34.740 32.500 -0.146 0.000 1.103 2 K HN 0.550 nan 8.250 nan 0.000 0.429 3 T N 1.112 115.155 114.554 -0.851 0.000 2.807 3 T HA 0.465 4.815 4.350 -0.000 0.000 0.277 3 T C -0.523 173.421 174.700 -1.261 0.000 1.006 3 T CA -0.423 61.136 62.100 -0.901 0.000 1.006 3 T CB 0.620 69.288 68.868 -0.333 0.000 1.274 3 T HN 0.593 nan 8.240 nan 0.000 0.569 4 Y N -1.980 118.313 120.300 -0.012 0.000 2.730 4 Y HA 0.313 4.863 4.550 -0.000 0.000 0.298 4 Y C 0.456 176.346 175.900 -0.017 0.000 0.948 4 Y CA -0.836 57.258 58.100 -0.010 0.000 1.127 4 Y CB -0.753 37.704 38.460 -0.005 0.000 1.437 4 Y HN 0.248 nan 8.280 nan 0.000 0.589 5 V N 6.292 126.259 119.914 0.088 0.000 3.067 5 V HA -0.164 3.956 4.120 -0.000 0.000 0.285 5 V C -1.618 174.494 176.094 0.030 0.000 1.308 5 V CA -0.367 61.957 62.300 0.040 0.000 1.374 5 V CB -0.226 31.596 31.823 -0.003 0.000 0.808 5 V HN 0.153 nan 8.190 nan 0.000 0.448 6 P HA 0.324 nan 4.420 nan 0.000 0.284 6 P C -0.420 176.885 177.300 0.007 0.000 1.253 6 P CA -0.684 62.427 63.100 0.018 0.000 0.800 6 P CB 1.062 32.771 31.700 0.015 0.000 0.961 7 K N 1.195 121.602 120.400 0.011 0.000 2.120 7 K HA 0.120 4.440 4.320 -0.000 0.000 0.245 7 K C 0.570 177.177 176.600 0.013 0.000 1.024 7 K CA -0.562 55.731 56.287 0.009 0.000 0.906 7 K CB 0.149 32.656 32.500 0.011 0.000 1.051 7 K HN 0.409 nan 8.250 nan 0.000 0.491 8 Q N 1.530 121.340 119.800 0.015 0.000 2.814 8 Q HA -0.085 4.255 4.340 -0.000 0.000 0.310 8 Q C -0.363 175.657 176.000 0.033 0.000 1.277 8 Q CA -0.226 55.591 55.803 0.024 0.000 1.082 8 Q CB -0.581 28.173 28.738 0.027 0.000 1.242 8 Q HN 0.233 nan 8.270 nan 0.000 0.464 9 V N 1.647 121.582 119.914 0.036 0.000 3.287 9 V HA -0.063 4.056 4.120 -0.000 0.000 0.306 9 V C 0.453 176.585 176.094 0.064 0.000 1.103 9 V CA 0.050 62.377 62.300 0.046 0.000 1.159 9 V CB 0.913 32.764 31.823 0.045 0.000 1.036 9 V HN 0.573 nan 8.190 nan 0.000 0.487 10 E N 3.964 124.208 120.200 0.073 0.000 2.156 10 E HA 0.342 4.692 4.350 -0.000 0.000 0.279 10 E C -2.355 174.323 176.600 0.130 0.000 0.965 10 E CA -2.402 54.053 56.400 0.093 0.000 0.789 10 E CB 1.113 30.859 29.700 0.077 0.000 1.098 10 E HN 0.487 nan 8.360 nan 0.000 0.397 11 P HA 0.051 nan 4.420 nan 0.000 0.266 11 P C -0.725 176.715 177.300 0.233 0.000 1.419 11 P CA -0.034 63.201 63.100 0.225 0.000 1.112 11 P CB 0.020 31.929 31.700 0.348 0.000 1.438 12 R N 3.464 124.098 120.500 0.223 0.000 2.298 12 R HA 0.230 4.569 4.340 -0.000 0.000 0.310 12 R C -0.431 176.043 176.300 0.291 0.000 1.068 12 R CA -0.474 55.790 56.100 0.274 0.000 0.957 12 R CB 0.312 30.727 30.300 0.192 0.000 1.003 12 R HN 0.241 nan 8.270 nan 0.000 0.454 13 W N 3.655 125.005 121.300 0.084 0.000 2.215 13 W HA 0.442 5.101 4.660 -0.000 0.000 0.342 13 W C -0.404 176.160 176.519 0.074 0.000 1.237 13 W CA -0.206 57.200 57.345 0.102 0.000 1.283 13 W CB 0.770 30.256 29.460 0.044 0.000 1.131 13 W HN 0.161 nan 8.180 nan 0.000 0.606 14 V N 3.218 123.307 119.914 0.293 0.000 3.048 14 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 14 V C -1.188 174.980 176.094 0.124 0.000 1.214 14 V CA -1.209 61.188 62.300 0.161 0.000 0.984 14 V CB 2.223 34.105 31.823 0.098 0.000 1.054 14 V HN 0.395 nan 8.190 nan 0.000 0.430 15 L N 4.743 126.000 121.223 0.057 0.000 2.346 15 L HA 0.795 5.135 4.340 -0.000 0.000 0.274 15 L C -1.175 175.685 176.870 -0.017 0.000 1.007 15 L CA -0.480 54.350 54.840 -0.016 0.000 0.818 15 L CB 1.528 43.522 42.059 -0.108 0.000 1.284 15 L HN 0.841 nan 8.230 nan 0.000 0.424 16 I N 3.333 123.888 120.570 -0.025 0.000 2.787 16 I HA 0.352 4.521 4.170 -0.000 0.000 0.294 16 I C -2.182 173.931 176.117 -0.005 0.000 1.365 16 I CA -0.237 61.056 61.300 -0.012 0.000 1.029 16 I CB 2.555 40.551 38.000 -0.007 0.000 1.313 16 I HN 0.714 nan 8.210 nan 0.000 0.431 17 D N 5.752 126.153 120.400 0.001 0.000 2.319 17 D HA 0.492 5.132 4.640 -0.000 0.000 0.237 17 D C -1.002 175.306 176.300 0.012 0.000 1.353 17 D CA -0.098 53.910 54.000 0.013 0.000 0.992 17 D CB 1.687 42.499 40.800 0.020 0.000 1.368 17 D HN 0.593 nan 8.370 nan 0.000 0.564 18 A N 3.974 126.801 122.820 0.011 0.000 3.290 18 A HA 0.283 4.603 4.320 -0.000 0.000 0.297 18 A C 1.421 179.014 177.584 0.014 0.000 1.285 18 A CA -0.132 51.911 52.037 0.010 0.000 1.060 18 A CB -0.374 18.629 19.000 0.006 0.000 1.114 18 A HN 0.642 nan 8.150 nan 0.000 0.601 19 E N 0.138 120.349 120.200 0.018 0.000 2.197 19 E HA -0.219 4.131 4.350 -0.000 0.000 0.205 19 E C 1.138 177.749 176.600 0.018 0.000 1.029 19 E CA 1.595 58.008 56.400 0.021 0.000 0.828 19 E CB -0.308 29.406 29.700 0.023 0.000 0.737 19 E HN 0.454 nan 8.360 nan 0.000 0.464 20 G N 0.814 109.623 108.800 0.015 0.000 3.782 20 G HA2 0.096 4.056 3.960 -0.000 0.000 0.288 20 G HA3 0.096 4.056 3.960 -0.000 0.000 0.288 20 G C -0.313 174.594 174.900 0.012 0.000 1.300 20 G CA -0.564 44.544 45.100 0.013 0.000 1.261 20 G HN -0.091 nan 8.290 nan 0.000 0.591 21 K N 0.359 120.767 120.400 0.013 0.000 2.267 21 K HA 0.370 4.690 4.320 -0.000 0.000 0.246 21 K C -0.291 176.317 176.600 0.013 0.000 0.954 21 K CA -0.481 55.812 56.287 0.010 0.000 0.824 21 K CB 1.579 34.084 32.500 0.008 0.000 1.167 21 K HN -0.009 nan 8.250 nan 0.000 0.431 22 T N 3.839 118.399 114.554 0.011 0.000 2.825 22 T HA 0.054 4.404 4.350 -0.000 0.000 0.270 22 T C 0.686 175.396 174.700 0.017 0.000 0.919 22 T CA -0.102 62.007 62.100 0.014 0.000 1.159 22 T CB -0.813 68.060 68.868 0.010 0.000 0.889 22 T HN 0.451 nan 8.240 nan 0.000 0.565 23 L N 2.709 123.947 121.223 0.025 0.000 2.543 23 L HA 0.347 4.687 4.340 -0.000 0.000 0.285 23 L C 1.198 178.086 176.870 0.030 0.000 1.236 23 L CA 1.119 55.978 54.840 0.031 0.000 0.871 23 L CB -0.162 41.926 42.059 0.048 0.000 1.121 23 L HN 0.775 nan 8.230 nan 0.000 0.501 24 G N 3.359 112.174 108.800 0.026 0.000 2.527 24 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 24 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 24 G C 1.183 176.087 174.900 0.006 0.000 1.177 24 G CA 0.231 45.343 45.100 0.020 0.000 0.695 24 G HN 0.649 nan 8.290 nan 0.000 0.517 25 R N 0.638 121.142 120.500 0.005 0.000 2.189 25 R HA 0.123 4.463 4.340 -0.000 0.000 0.223 25 R C 2.487 178.783 176.300 -0.007 0.000 1.092 25 R CA 1.924 58.023 56.100 -0.002 0.000 0.989 25 R CB -0.346 29.954 30.300 0.000 0.000 0.876 25 R HN 0.916 nan 8.270 nan 0.000 0.457 26 L N -4.848 116.372 121.223 -0.005 0.000 2.902 26 L HA 0.516 4.856 4.340 -0.000 0.000 0.254 26 L C 1.608 178.469 176.870 -0.014 0.000 1.115 26 L CA 0.726 55.559 54.840 -0.012 0.000 0.947 26 L CB -0.226 41.829 42.059 -0.007 0.000 1.369 26 L HN -0.181 nan 8.230 nan 0.000 0.538 27 A N -0.283 122.535 122.820 -0.002 0.000 2.209 27 A HA -0.009 4.311 4.320 -0.000 0.000 0.212 27 A C 2.177 179.756 177.584 -0.009 0.000 1.158 27 A CA 1.565 53.603 52.037 0.002 0.000 0.742 27 A CB -0.911 18.104 19.000 0.025 0.000 0.790 27 A HN 0.495 nan 8.150 nan 0.000 0.472 28 T N -1.108 113.436 114.554 -0.017 0.000 3.014 28 T HA 0.005 4.355 4.350 -0.000 0.000 0.263 28 T C 1.875 176.547 174.700 -0.047 0.000 1.078 28 T CA 1.414 63.497 62.100 -0.029 0.000 1.135 28 T CB -0.166 68.686 68.868 -0.026 0.000 0.895 28 T HN 0.557 nan 8.240 nan 0.000 0.480 29 K N 0.468 120.838 120.400 -0.050 0.000 2.067 29 K HA 0.228 4.548 4.320 -0.000 0.000 0.203 29 K C 2.119 178.663 176.600 -0.093 0.000 1.048 29 K CA 0.814 57.057 56.287 -0.073 0.000 0.954 29 K CB -0.108 32.353 32.500 -0.065 0.000 0.737 29 K HN 0.327 nan 8.250 nan 0.000 0.444 30 I N 1.629 122.155 120.570 -0.073 0.000 2.423 30 I HA -0.289 3.881 4.170 -0.000 0.000 0.254 30 I C 2.430 178.499 176.117 -0.080 0.000 1.151 30 I CA 0.841 62.094 61.300 -0.080 0.000 1.421 30 I CB -0.426 37.540 38.000 -0.057 0.000 1.079 30 I HN 0.163 nan 8.210 nan 0.000 0.431 31 A N 0.600 123.381 122.820 -0.064 0.000 1.873 31 A HA -0.181 4.139 4.320 -0.000 0.000 0.215 31 A C 2.361 179.890 177.584 -0.092 0.000 1.186 31 A CA 2.279 54.280 52.037 -0.060 0.000 0.616 31 A CB -1.026 17.945 19.000 -0.049 0.000 0.823 31 A HN 0.351 nan 8.150 nan 0.000 0.442 32 T N 0.165 114.647 114.554 -0.120 0.000 2.929 32 T HA -0.071 4.279 4.350 -0.000 0.000 0.271 32 T C 1.616 176.223 174.700 -0.156 0.000 1.085 32 T CA 1.339 63.347 62.100 -0.154 0.000 1.125 32 T CB -0.234 68.544 68.868 -0.149 0.000 0.874 32 T HN 0.198 nan 8.240 nan 0.000 0.494 33 L N 0.301 121.412 121.223 -0.186 0.000 2.095 33 L HA 0.109 4.449 4.340 -0.000 0.000 0.204 33 L C 2.157 178.978 176.870 -0.082 0.000 1.080 33 L CA 0.987 55.689 54.840 -0.230 0.000 0.759 33 L CB -0.702 41.231 42.059 -0.209 0.000 0.914 33 L HN 0.198 nan 8.230 nan 0.000 0.439 34 L N -0.367 120.813 121.223 -0.072 0.000 2.056 34 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 34 L C 1.165 178.055 176.870 0.033 0.000 1.078 34 L CA 1.436 56.243 54.840 -0.055 0.000 0.749 34 L CB -0.793 41.229 42.059 -0.061 0.000 0.901 34 L HN 0.232 nan 8.230 nan 0.000 0.433 35 R N 0.139 120.683 120.500 0.073 0.000 3.171 35 R HA 0.259 4.599 4.340 -0.000 0.000 0.241 35 R C 0.530 177.014 176.300 0.308 0.000 1.421 35 R CA -0.135 56.129 56.100 0.272 0.000 1.444 35 R CB -0.180 30.218 30.300 0.162 0.000 1.247 35 R HN 0.203 nan 8.270 nan 0.000 0.636 36 G N 1.966 110.978 108.800 0.354 0.000 2.681 36 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.303 36 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.303 36 G C 0.601 175.769 174.900 0.447 0.000 0.528 36 G CA 0.453 45.801 45.100 0.414 0.000 1.476 36 G HN 0.514 nan 8.290 nan 0.000 0.288 37 K N 0.841 121.385 120.400 0.239 0.000 2.358 37 K HA 0.047 4.367 4.320 -0.000 0.000 0.200 37 K C 1.725 178.348 176.600 0.038 0.000 1.030 37 K CA 0.008 56.212 56.287 -0.138 0.000 1.097 37 K CB 0.197 32.357 32.500 -0.567 0.000 0.862 37 K HN 0.746 nan 8.250 nan 0.000 0.534 38 H N -0.307 118.736 119.070 -0.044 0.000 2.525 38 H HA 0.101 4.657 4.556 -0.000 0.000 0.275 38 H C -0.228 175.104 175.328 0.007 0.000 0.984 38 H CA -0.073 55.956 56.048 -0.031 0.000 1.264 38 H CB -0.160 29.591 29.762 -0.018 0.000 1.432 38 H HN 0.004 nan 8.280 nan 0.000 0.549 39 R N 2.478 122.797 120.500 -0.303 0.000 2.393 39 R HA 0.320 4.659 4.340 -0.000 0.000 0.310 39 R C -2.295 173.983 176.300 -0.037 0.000 0.968 39 R CA -2.125 53.844 56.100 -0.218 0.000 0.867 39 R CB 0.877 30.975 30.300 -0.337 0.000 1.124 39 R HN -0.073 nan 8.270 nan 0.000 0.450 40 P HA -0.111 nan 4.420 nan 0.000 0.301 40 P C -0.856 176.465 177.300 0.035 0.000 1.445 40 P CA 0.692 63.805 63.100 0.021 0.000 0.741 40 P CB -0.025 31.672 31.700 -0.006 0.000 1.426 41 D N -2.672 117.762 120.400 0.057 0.000 2.398 41 D HA -0.013 4.626 4.640 -0.000 0.000 0.210 41 D C 0.500 176.845 176.300 0.075 0.000 1.094 41 D CA -0.360 53.669 54.000 0.049 0.000 0.839 41 D CB -0.447 40.371 40.800 0.029 0.000 0.963 41 D HN 0.302 nan 8.370 nan 0.000 0.506 42 W N 2.770 124.052 121.300 -0.029 0.000 2.476 42 W HA 0.024 4.683 4.660 -0.000 0.000 0.338 42 W C -1.025 175.493 176.519 -0.001 0.000 1.328 42 W CA 0.738 58.076 57.345 -0.012 0.000 1.300 42 W CB 0.369 29.821 29.460 -0.013 0.000 1.252 42 W HN -0.153 nan 8.180 nan 0.000 0.568 43 T N 8.621 122.544 114.554 -1.052 0.000 2.985 43 T HA 0.128 4.478 4.350 -0.000 0.000 0.315 43 T C -1.146 172.876 174.700 -1.130 0.000 1.001 43 T CA -0.992 60.580 62.100 -0.881 0.000 1.016 43 T CB 1.891 70.527 68.868 -0.386 0.000 0.993 43 T HN 0.298 nan 8.240 nan 0.000 0.454 44 P HA -0.183 nan 4.420 nan 0.000 0.217 44 P C 0.041 177.156 177.300 -0.309 0.000 1.151 44 P CA 1.246 64.021 63.100 -0.543 0.000 0.849 44 P CB -0.112 31.506 31.700 -0.138 0.000 0.787 45 N N -1.395 117.154 118.700 -0.252 0.000 2.621 45 N HA 0.376 5.116 4.740 -0.000 0.000 0.237 45 N C -0.014 175.413 175.510 -0.138 0.000 0.997 45 N CA -0.805 52.158 53.050 -0.146 0.000 0.918 45 N CB 2.011 40.445 38.487 -0.088 0.000 1.122 45 N HN -0.107 nan 8.380 nan 0.000 0.510 46 V N 2.381 122.224 119.914 -0.118 0.000 6.763 46 V HA 0.419 4.539 4.120 -0.000 0.000 0.070 46 V C -1.124 174.938 176.094 -0.054 0.000 0.900 46 V CA 0.720 62.965 62.300 -0.092 0.000 0.567 46 V CB -0.325 31.419 31.823 -0.131 0.000 0.884 46 V HN 1.055 nan 8.190 nan 0.000 0.740 47 A N 0.903 123.688 122.820 -0.058 0.000 4.575 47 A HA 0.146 4.466 4.320 -0.000 0.000 0.182 47 A C -0.377 177.218 177.584 0.018 0.000 1.129 47 A CA 0.552 52.581 52.037 -0.012 0.000 1.218 47 A CB -2.095 16.898 19.000 -0.012 0.000 0.755 47 A HN 1.157 nan 8.150 nan 0.000 0.568 48 M N 0.944 120.572 119.600 0.047 0.000 3.007 48 M HA 0.398 4.878 4.480 -0.000 0.000 0.288 48 M C 1.006 177.376 176.300 0.117 0.000 1.246 48 M CA 0.878 56.226 55.300 0.081 0.000 1.040 48 M CB 0.561 33.208 32.600 0.079 0.000 1.254 48 M HN 0.928 nan 8.290 nan 0.000 0.517 49 G N 0.183 109.018 108.800 0.059 0.000 2.380 49 G HA2 0.260 4.220 3.960 -0.000 0.000 0.262 49 G HA3 0.260 4.220 3.960 -0.000 0.000 0.262 49 G C -0.585 174.313 174.900 -0.003 0.000 1.243 49 G CA -0.677 44.426 45.100 0.005 0.000 0.865 49 G HN 0.361 nan 8.290 nan 0.000 0.513 50 D N 1.738 122.160 120.400 0.037 0.000 2.371 50 D HA 0.040 4.680 4.640 -0.000 0.000 0.256 50 D C -0.105 176.159 176.300 -0.060 0.000 1.193 50 D CA 0.388 54.427 54.000 0.065 0.000 0.881 50 D CB 0.871 41.724 40.800 0.088 0.000 1.143 50 D HN 0.098 nan 8.370 nan 0.000 0.473 51 F N 1.667 121.327 119.950 -0.483 0.000 2.490 51 F HA 0.041 4.568 4.527 -0.000 0.000 0.357 51 F C 0.671 176.227 175.800 -0.405 0.000 1.166 51 F CA -0.470 57.112 58.000 -0.697 0.000 1.116 51 F CB 0.174 38.139 39.000 -1.725 0.000 1.171 51 F HN -0.007 nan 8.300 nan 0.000 0.576 52 V N 5.632 125.477 119.914 -0.115 0.000 2.408 52 V HA 0.210 4.330 4.120 -0.000 0.000 0.267 52 V C 0.150 176.261 176.094 0.028 0.000 1.047 52 V CA -0.604 61.681 62.300 -0.024 0.000 0.937 52 V CB 0.840 32.627 31.823 -0.059 0.000 0.999 52 V HN 0.381 nan 8.190 nan 0.000 0.472 53 V N 5.679 125.667 119.914 0.123 0.000 2.539 53 V HA 0.545 4.665 4.120 -0.000 0.000 0.292 53 V C -0.060 176.091 176.094 0.094 0.000 1.045 53 V CA -0.542 61.877 62.300 0.198 0.000 0.945 53 V CB 1.794 33.784 31.823 0.278 0.000 0.993 53 V HN 0.557 nan 8.190 nan 0.000 0.464 54 V N 4.515 124.508 119.914 0.131 0.000 2.501 54 V HA 0.264 4.384 4.120 -0.000 0.000 0.277 54 V C -0.129 176.074 176.094 0.183 0.000 1.004 54 V CA -0.330 62.022 62.300 0.087 0.000 0.862 54 V CB 1.431 33.273 31.823 0.032 0.000 1.035 54 V HN 0.648 nan 8.190 nan 0.000 0.448 55 V N 4.075 124.073 119.914 0.139 0.000 3.214 55 V HA 0.410 4.530 4.120 -0.000 0.000 0.306 55 V C 1.140 177.306 176.094 0.120 0.000 1.078 55 V CA 0.334 62.735 62.300 0.169 0.000 1.077 55 V CB 1.233 33.104 31.823 0.081 0.000 1.121 55 V HN 1.116 nan 8.190 nan 0.000 0.468 56 N N 1.570 120.341 118.700 0.118 0.000 2.667 56 N HA -0.190 4.550 4.740 -0.000 0.000 0.263 56 N C 0.293 175.848 175.510 0.074 0.000 1.038 56 N CA 0.186 53.286 53.050 0.084 0.000 0.749 56 N CB -0.417 38.105 38.487 0.058 0.000 0.892 56 N HN 0.966 nan 8.380 nan 0.000 0.546 57 A N 1.825 124.698 122.820 0.088 0.000 2.291 57 A HA 0.138 4.458 4.320 -0.000 0.000 0.268 57 A C 0.907 178.519 177.584 0.046 0.000 1.579 57 A CA 0.928 53.002 52.037 0.061 0.000 0.854 57 A CB -0.146 18.888 19.000 0.057 0.000 1.370 57 A HN 0.850 nan 8.150 nan 0.000 0.576 58 D N -2.442 117.981 120.400 0.038 0.000 3.550 58 D HA -0.333 4.307 4.640 -0.000 0.000 0.252 58 D C 0.013 176.330 176.300 0.028 0.000 1.942 58 D CA 1.372 55.389 54.000 0.029 0.000 1.092 58 D CB -0.672 40.145 40.800 0.028 0.000 0.849 58 D HN 0.758 nan 8.370 nan 0.000 1.010 59 K N -1.998 118.416 120.400 0.023 0.000 3.577 59 K HA -0.231 4.089 4.320 -0.000 0.000 0.300 59 K C 0.805 177.417 176.600 0.021 0.000 1.235 59 K CA 1.587 57.887 56.287 0.021 0.000 1.028 59 K CB -2.042 30.471 32.500 0.023 0.000 1.306 59 K HN 0.594 nan 8.250 nan 0.000 0.432 60 I N 1.912 122.496 120.570 0.024 0.000 3.185 60 I HA -0.177 3.993 4.170 -0.000 0.000 0.300 60 I C 1.097 177.228 176.117 0.023 0.000 1.245 60 I CA 0.541 61.856 61.300 0.024 0.000 1.413 60 I CB 0.122 38.140 38.000 0.030 0.000 1.324 60 I HN -0.038 nan 8.210 nan 0.000 0.588 61 R N 3.571 124.084 120.500 0.022 0.000 2.294 61 R HA 0.482 4.821 4.340 -0.000 0.000 0.319 61 R C -1.048 175.265 176.300 0.022 0.000 0.984 61 R CA -0.705 55.406 56.100 0.019 0.000 0.861 61 R CB 1.439 31.748 30.300 0.015 0.000 1.104 61 R HN 0.410 nan 8.270 nan 0.000 0.451 62 V N 4.828 124.756 119.914 0.023 0.000 2.376 62 V HA 0.166 4.286 4.120 -0.000 0.000 0.287 62 V C 0.668 176.773 176.094 0.019 0.000 1.015 62 V CA -0.090 62.225 62.300 0.025 0.000 0.834 62 V CB 1.274 33.119 31.823 0.036 0.000 1.001 62 V HN 1.002 nan 8.190 nan 0.000 0.428 63 T N 4.807 119.370 114.554 0.014 0.000 1.643 63 T HA -0.298 4.052 4.350 -0.000 0.000 0.094 63 T C 1.067 175.772 174.700 0.009 0.000 1.947 63 T CA 1.889 63.995 62.100 0.010 0.000 0.836 63 T CB -1.261 67.611 68.868 0.007 0.000 0.819 63 T HN 1.160 nan 8.240 nan 0.000 0.381 64 G N 0.917 109.721 108.800 0.007 0.000 3.137 64 G HA2 0.394 4.354 3.960 -0.000 0.000 0.163 64 G HA3 0.394 4.354 3.960 -0.000 0.000 0.163 64 G C -0.479 174.425 174.900 0.008 0.000 1.602 64 G CA -0.640 44.464 45.100 0.006 0.000 1.067 64 G HN 0.539 nan 8.290 nan 0.000 0.568 65 K N 1.539 121.943 120.400 0.005 0.000 2.361 65 K HA 0.126 4.446 4.320 -0.000 0.000 0.283 65 K C -0.285 176.321 176.600 0.010 0.000 1.078 65 K CA 0.374 56.665 56.287 0.007 0.000 1.041 65 K CB 0.813 33.315 32.500 0.003 0.000 0.932 65 K HN 0.258 nan 8.250 nan 0.000 0.462 66 K N 2.572 122.981 120.400 0.016 0.000 2.609 66 K HA 0.260 4.580 4.320 -0.000 0.000 0.195 66 K C -0.367 176.255 176.600 0.037 0.000 1.144 66 K CA -0.065 56.237 56.287 0.024 0.000 1.084 66 K CB 0.681 33.198 32.500 0.028 0.000 0.877 66 K HN 0.416 nan 8.250 nan 0.000 0.540 67 L N 0.773 122.013 121.223 0.028 0.000 2.441 67 L HA 0.311 4.651 4.340 -0.000 0.000 0.270 67 L C 0.252 177.136 176.870 0.023 0.000 0.973 67 L CA -0.210 54.648 54.840 0.031 0.000 0.842 67 L CB 1.775 43.848 42.059 0.024 0.000 1.239 67 L HN 0.208 nan 8.230 nan 0.000 0.406 68 E N 0.311 120.527 120.200 0.027 0.000 4.207 68 E HA -0.206 4.144 4.350 -0.000 0.000 0.382 68 E C 0.862 177.470 176.600 0.013 0.000 0.552 68 E CA 0.863 57.275 56.400 0.019 0.000 1.616 68 E CB -0.453 29.254 29.700 0.012 0.000 1.908 68 E HN 0.735 nan 8.360 nan 0.000 0.413 69 Q N 0.728 120.536 119.800 0.013 0.000 2.178 69 Q HA 0.085 4.425 4.340 -0.000 0.000 0.195 69 Q C 1.019 177.015 176.000 -0.007 0.000 0.960 69 Q CA 0.650 56.454 55.803 0.001 0.000 0.843 69 Q CB 0.100 28.838 28.738 0.001 0.000 0.927 69 Q HN -0.027 nan 8.270 nan 0.000 0.487 70 K N 1.446 121.849 120.400 0.005 0.000 2.322 70 K HA 0.271 4.591 4.320 -0.000 0.000 0.283 70 K C -0.773 175.819 176.600 -0.013 0.000 1.042 70 K CA 0.174 56.449 56.287 -0.021 0.000 0.958 70 K CB 0.245 32.762 32.500 0.029 0.000 0.984 70 K HN -0.031 nan 8.250 nan 0.000 0.473 71 I N 4.333 124.835 120.570 -0.113 0.000 2.608 71 I HA 0.309 4.479 4.170 -0.000 0.000 0.295 71 I C -0.804 175.160 176.117 -0.255 0.000 1.049 71 I CA -1.261 59.997 61.300 -0.070 0.000 1.063 71 I CB 1.436 39.411 38.000 -0.042 0.000 1.248 71 I HN 0.486 nan 8.210 nan 0.000 0.424 72 Y N 2.310 122.562 120.300 -0.080 0.000 2.453 72 Y HA 0.601 5.151 4.550 -0.000 0.000 0.326 72 Y C 0.488 176.339 175.900 -0.083 0.000 1.186 72 Y CA -0.386 57.633 58.100 -0.136 0.000 1.200 72 Y CB 2.065 40.403 38.460 -0.203 0.000 1.247 72 Y HN 0.445 nan 8.280 nan 0.000 0.482 73 T N 1.906 116.474 114.554 0.024 0.000 2.916 73 T HA 0.753 5.103 4.350 -0.000 0.000 0.292 73 T C -1.171 173.585 174.700 0.094 0.000 1.055 73 T CA -1.111 61.016 62.100 0.046 0.000 1.009 73 T CB 2.033 70.906 68.868 0.008 0.000 1.118 73 T HN 0.483 nan 8.240 nan 0.000 0.497 74 R N 0.810 121.377 120.500 0.112 0.000 2.678 74 R HA 0.289 4.629 4.340 -0.000 0.000 0.267 74 R C -2.323 174.079 176.300 0.170 0.000 1.173 74 R CA -0.682 55.495 56.100 0.128 0.000 1.061 74 R CB 1.183 31.543 30.300 0.099 0.000 1.262 74 R HN 0.709 nan 8.270 nan 0.000 0.427 75 Y N 3.828 124.152 120.300 0.040 0.000 2.478 75 Y HA 0.355 4.904 4.550 -0.000 0.000 0.329 75 Y C -0.563 175.367 175.900 0.051 0.000 0.967 75 Y CA -0.995 57.129 58.100 0.040 0.000 1.255 75 Y CB 0.996 39.476 38.460 0.033 0.000 1.103 75 Y HN 0.541 nan 8.280 nan 0.000 0.497 76 S N 2.587 118.083 115.700 -0.340 0.000 2.528 76 S HA 0.244 4.713 4.470 -0.000 0.000 0.277 76 S C 1.468 175.718 174.600 -0.584 0.000 1.297 76 S CA -0.234 57.769 58.200 -0.329 0.000 1.052 76 S CB 1.407 64.504 63.200 -0.171 0.000 0.917 76 S HN 1.006 nan 8.310 nan 0.000 0.492 77 G N 1.657 110.237 108.800 -0.368 0.000 2.631 77 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.221 77 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.221 77 G C 0.128 174.966 174.900 -0.103 0.000 1.095 77 G CA 0.722 45.652 45.100 -0.284 0.000 0.727 77 G HN 0.715 nan 8.290 nan 0.000 0.587 78 Y N 0.523 120.692 120.300 -0.217 0.000 2.299 78 Y HA 0.360 4.910 4.550 -0.000 0.000 0.335 78 Y C -1.702 174.198 175.900 0.001 0.000 1.287 78 Y CA -2.617 55.436 58.100 -0.079 0.000 1.424 78 Y CB 0.079 38.499 38.460 -0.065 0.000 1.326 78 Y HN -0.116 nan 8.280 nan 0.000 0.567 79 P HA 0.156 nan 4.420 nan 0.000 0.271 79 P C 0.457 177.851 177.300 0.157 0.000 1.216 79 P CA 1.372 64.555 63.100 0.139 0.000 0.771 79 P CB 0.597 32.344 31.700 0.079 0.000 0.864 80 G N 2.800 111.700 108.800 0.167 0.000 2.184 80 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.264 80 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.264 80 G C 1.241 176.235 174.900 0.156 0.000 0.975 80 G CA 0.302 45.482 45.100 0.132 0.000 0.642 80 G HN 0.769 nan 8.290 nan 0.000 0.536 81 G N -0.148 108.779 108.800 0.211 0.000 2.653 81 G HA2 0.224 4.184 3.960 -0.000 0.000 0.212 81 G HA3 0.224 4.184 3.960 -0.000 0.000 0.212 81 G C 0.849 175.869 174.900 0.201 0.000 1.138 81 G CA 0.681 45.874 45.100 0.155 0.000 0.782 81 G HN 1.087 nan 8.290 nan 0.000 0.535 82 L N 0.328 121.725 121.223 0.290 0.000 2.455 82 L HA 0.376 4.716 4.340 -0.000 0.000 0.272 82 L C 0.297 177.238 176.870 0.119 0.000 1.174 82 L CA -0.268 54.708 54.840 0.227 0.000 0.869 82 L CB 0.684 42.838 42.059 0.159 0.000 1.130 82 L HN -0.067 nan 8.230 nan 0.000 0.474 83 K N 5.247 125.706 120.400 0.098 0.000 2.244 83 K HA 0.420 4.740 4.320 -0.000 0.000 0.260 83 K C -1.138 175.500 176.600 0.063 0.000 0.951 83 K CA -0.690 55.637 56.287 0.067 0.000 0.826 83 K CB 1.014 33.547 32.500 0.054 0.000 1.108 83 K HN 0.537 nan 8.250 nan 0.000 0.433 84 K N 4.707 125.137 120.400 0.050 0.000 2.206 84 K HA 0.460 4.780 4.320 -0.000 0.000 0.264 84 K C -0.607 176.025 176.600 0.053 0.000 0.967 84 K CA -0.577 55.738 56.287 0.047 0.000 0.844 84 K CB 1.435 33.954 32.500 0.031 0.000 1.099 84 K HN 0.479 nan 8.250 nan 0.000 0.441 85 I N 5.005 125.621 120.570 0.077 0.000 2.468 85 I HA 0.262 4.431 4.170 -0.000 0.000 0.285 85 I C -2.153 174.045 176.117 0.134 0.000 1.039 85 I CA -2.337 59.014 61.300 0.085 0.000 1.074 85 I CB 2.057 40.104 38.000 0.079 0.000 1.228 85 I HN 0.421 nan 8.210 nan 0.000 0.436 86 P HA 0.153 nan 4.420 nan 0.000 0.286 86 P C 0.891 178.275 177.300 0.140 0.000 1.293 86 P CA -0.413 62.763 63.100 0.125 0.000 0.770 86 P CB 1.748 33.487 31.700 0.065 0.000 1.206 87 L N -0.099 121.212 121.223 0.148 0.000 1.955 87 L HA -0.206 4.134 4.340 -0.000 0.000 0.213 87 L C 2.705 179.587 176.870 0.020 0.000 1.072 87 L CA 1.885 56.778 54.840 0.088 0.000 0.755 87 L CB -0.825 41.303 42.059 0.115 0.000 0.888 87 L HN 0.441 nan 8.230 nan 0.000 0.432 88 E N -0.299 119.916 120.200 0.025 0.000 2.149 88 E HA -0.340 4.010 4.350 -0.000 0.000 0.215 88 E C 2.138 178.732 176.600 -0.010 0.000 1.055 88 E CA 1.728 58.133 56.400 0.008 0.000 0.870 88 E CB -0.172 29.535 29.700 0.011 0.000 0.764 88 E HN 0.320 nan 8.360 nan 0.000 0.463 89 K N -0.002 120.391 120.400 -0.011 0.000 2.057 89 K HA -0.031 4.289 4.320 -0.000 0.000 0.206 89 K C 2.123 178.690 176.600 -0.055 0.000 1.050 89 K CA 0.686 56.956 56.287 -0.029 0.000 0.935 89 K CB -0.271 32.218 32.500 -0.019 0.000 0.715 89 K HN 0.157 nan 8.250 nan 0.000 0.439 90 M N 0.736 120.291 119.600 -0.075 0.000 2.065 90 M HA -0.176 4.303 4.480 -0.000 0.000 0.259 90 M C 2.345 178.597 176.300 -0.080 0.000 1.071 90 M CA 1.500 56.724 55.300 -0.126 0.000 1.109 90 M CB -0.900 31.526 32.600 -0.290 0.000 1.313 90 M HN 0.081 nan 8.290 nan 0.000 0.408 91 L N -0.327 120.862 121.223 -0.056 0.000 1.971 91 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 91 L C 2.710 179.561 176.870 -0.032 0.000 1.072 91 L CA 1.622 56.445 54.840 -0.029 0.000 0.758 91 L CB -1.103 40.950 42.059 -0.011 0.000 0.889 91 L HN 0.327 nan 8.230 nan 0.000 0.433 92 A N -1.643 121.155 122.820 -0.038 0.000 1.948 92 A HA -0.193 4.126 4.320 -0.000 0.000 0.220 92 A C 1.494 179.031 177.584 -0.079 0.000 1.177 92 A CA 2.188 54.197 52.037 -0.046 0.000 0.636 92 A CB -0.482 18.492 19.000 -0.043 0.000 0.815 92 A HN 0.415 nan 8.150 nan 0.000 0.449 93 T N -1.384 113.102 114.554 -0.114 0.000 2.949 93 T HA 0.487 4.837 4.350 -0.000 0.000 0.300 93 T C -0.967 173.610 174.700 -0.205 0.000 0.988 93 T CA -0.391 61.570 62.100 -0.233 0.000 0.993 93 T CB 0.008 68.680 68.868 -0.326 0.000 0.984 93 T HN 0.442 nan 8.240 nan 0.000 0.442 94 H N 3.434 122.494 119.070 -0.016 0.000 2.929 94 H HA -0.070 4.486 4.556 -0.000 0.000 0.341 94 H C -2.351 172.958 175.328 -0.032 0.000 1.258 94 H CA 0.738 56.775 56.048 -0.017 0.000 1.185 94 H CB -1.152 28.599 29.762 -0.017 0.000 1.553 94 H HN 0.574 nan 8.280 nan 0.000 0.438 95 P HA -0.070 nan 4.420 nan 0.000 0.252 95 P C 0.994 178.312 177.300 0.030 0.000 1.265 95 P CA 0.742 63.859 63.100 0.028 0.000 0.775 95 P CB 0.452 32.165 31.700 0.022 0.000 1.128 96 E N 0.408 120.632 120.200 0.041 0.000 2.251 96 E HA -0.003 4.347 4.350 -0.000 0.000 0.194 96 E C 1.914 178.529 176.600 0.026 0.000 0.964 96 E CA 0.291 56.700 56.400 0.015 0.000 0.868 96 E CB -0.565 29.123 29.700 -0.020 0.000 0.828 96 E HN 0.283 nan 8.360 nan 0.000 0.481 97 R N 1.218 121.744 120.500 0.043 0.000 2.092 97 R HA -0.003 4.337 4.340 -0.000 0.000 0.231 97 R C 2.503 178.871 176.300 0.113 0.000 1.119 97 R CA 1.126 57.279 56.100 0.089 0.000 0.970 97 R CB -0.574 29.802 30.300 0.127 0.000 0.864 97 R HN -0.021 nan 8.270 nan 0.000 0.440 98 V N 1.800 121.711 119.914 -0.005 0.000 2.439 98 V HA -0.275 3.845 4.120 -0.000 0.000 0.253 98 V C 2.163 178.313 176.094 0.094 0.000 1.074 98 V CA 1.685 63.961 62.300 -0.039 0.000 1.076 98 V CB -0.558 31.243 31.823 -0.037 0.000 0.664 98 V HN 0.351 nan 8.190 nan 0.000 0.461 99 L N -0.201 121.074 121.223 0.087 0.000 2.189 99 L HA 0.066 4.405 4.340 -0.000 0.000 0.199 99 L C 2.455 179.404 176.870 0.131 0.000 1.074 99 L CA 1.640 56.536 54.840 0.092 0.000 0.783 99 L CB -0.890 41.196 42.059 0.045 0.000 0.955 99 L HN 0.357 nan 8.230 nan 0.000 0.460 100 E N -0.424 119.851 120.200 0.124 0.000 2.049 100 E HA -0.292 4.058 4.350 -0.000 0.000 0.198 100 E C 2.051 178.793 176.600 0.237 0.000 1.007 100 E CA 1.540 58.062 56.400 0.202 0.000 0.809 100 E CB -0.348 29.484 29.700 0.221 0.000 0.749 100 E HN 0.533 nan 8.360 nan 0.000 0.450 101 H N 0.032 119.205 119.070 0.171 0.000 2.357 101 H HA -0.139 4.417 4.556 -0.000 0.000 0.296 101 H C 1.988 177.408 175.328 0.152 0.000 1.108 101 H CA 1.643 57.790 56.048 0.165 0.000 1.273 101 H CB -0.152 29.784 29.762 0.289 0.000 1.367 101 H HN 0.219 nan 8.280 nan 0.000 0.498 102 A N 0.045 123.041 122.820 0.294 0.000 2.206 102 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 102 A C 2.460 180.121 177.584 0.129 0.000 1.158 102 A CA 0.927 53.074 52.037 0.183 0.000 0.761 102 A CB 0.098 19.195 19.000 0.161 0.000 0.801 102 A HN 0.226 nan 8.150 nan 0.000 0.473 103 V N -0.980 119.023 119.914 0.148 0.000 3.307 103 V HA 0.006 4.126 4.120 -0.000 0.000 0.244 103 V C 2.136 178.311 176.094 0.135 0.000 1.196 103 V CA 1.198 63.571 62.300 0.121 0.000 1.132 103 V CB -0.113 31.781 31.823 0.118 0.000 0.875 103 V HN 0.608 nan 8.190 nan 0.000 0.468 104 K N 1.356 121.854 120.400 0.164 0.000 2.152 104 K HA -0.142 4.178 4.320 -0.000 0.000 0.206 104 K C 2.034 178.627 176.600 -0.012 0.000 1.048 104 K CA 1.726 58.012 56.287 -0.003 0.000 0.933 104 K CB -0.509 31.759 32.500 -0.387 0.000 0.721 104 K HN 0.457 nan 8.250 nan 0.000 0.447 105 G N 1.113 109.933 108.800 0.033 0.000 2.440 105 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 105 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 105 G C 1.217 176.127 174.900 0.017 0.000 1.154 105 G CA 0.988 46.106 45.100 0.029 0.000 0.767 105 G HN 0.324 nan 8.290 nan 0.000 0.552 106 M N 0.438 120.053 119.600 0.026 0.000 2.493 106 M HA 0.390 4.870 4.480 -0.000 0.000 0.244 106 M C -0.386 175.921 176.300 0.011 0.000 1.182 106 M CA 0.018 55.326 55.300 0.013 0.000 0.981 106 M CB 0.497 33.102 32.600 0.008 0.000 1.551 106 M HN -0.059 nan 8.290 nan 0.000 0.476 107 L N 2.575 123.810 121.223 0.020 0.000 2.295 107 L HA 0.473 4.813 4.340 -0.000 0.000 0.285 107 L C -1.775 175.105 176.870 0.016 0.000 1.035 107 L CA -2.027 52.828 54.840 0.026 0.000 0.806 107 L CB 0.988 43.079 42.059 0.054 0.000 1.214 107 L HN -0.018 nan 8.230 nan 0.000 0.426 108 P HA 0.011 nan 4.420 nan 0.000 0.271 108 P C -0.378 176.930 177.300 0.014 0.000 1.233 108 P CA -0.160 62.954 63.100 0.022 0.000 0.795 108 P CB 0.839 32.564 31.700 0.043 0.000 0.936 109 K N 0.137 120.541 120.400 0.008 0.000 2.186 109 K HA 0.129 4.449 4.320 -0.000 0.000 0.202 109 K C 1.582 178.181 176.600 -0.001 0.000 1.052 109 K CA 0.562 56.847 56.287 -0.004 0.000 0.965 109 K CB -0.723 31.773 32.500 -0.007 0.000 0.746 109 K HN 0.560 nan 8.250 nan 0.000 0.457 110 G N 2.166 110.971 108.800 0.009 0.000 2.771 110 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.242 110 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.242 110 G C -1.722 173.182 174.900 0.007 0.000 1.233 110 G CA -0.915 44.190 45.100 0.008 0.000 0.858 110 G HN -0.064 nan 8.290 nan 0.000 0.591 111 P HA -0.137 nan 4.420 nan 0.000 0.218 111 P C 2.008 179.314 177.300 0.009 0.000 1.146 111 P CA 0.483 63.586 63.100 0.004 0.000 0.813 111 P CB 0.108 31.810 31.700 0.004 0.000 0.778 112 L N 0.185 121.415 121.223 0.013 0.000 1.932 112 L HA -0.078 4.262 4.340 -0.000 0.000 0.217 112 L C 2.241 179.126 176.870 0.025 0.000 1.077 112 L CA 2.640 57.490 54.840 0.017 0.000 0.765 112 L CB -1.826 40.248 42.059 0.025 0.000 0.888 112 L HN -0.007 nan 8.230 nan 0.000 0.433 113 G N -1.386 107.435 108.800 0.036 0.000 2.615 113 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.213 113 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.213 113 G C 1.705 176.629 174.900 0.040 0.000 1.135 113 G CA 0.800 45.926 45.100 0.043 0.000 0.772 113 G HN 0.509 nan 8.290 nan 0.000 0.542 114 R N -0.316 120.200 120.500 0.027 0.000 2.087 114 R HA 0.202 4.542 4.340 -0.000 0.000 0.216 114 R C 2.459 178.796 176.300 0.062 0.000 1.114 114 R CA 0.263 56.380 56.100 0.028 0.000 1.002 114 R CB -0.233 30.067 30.300 -0.001 0.000 0.903 114 R HN 0.236 nan 8.270 nan 0.000 0.445 115 R N 0.553 121.071 120.500 0.030 0.000 2.096 115 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 115 R C 2.057 178.350 176.300 -0.011 0.000 1.127 115 R CA 1.186 57.294 56.100 0.014 0.000 0.968 115 R CB -0.249 30.050 30.300 -0.001 0.000 0.861 115 R HN 0.279 nan 8.270 nan 0.000 0.440 116 L N 0.007 121.227 121.223 -0.006 0.000 2.353 116 L HA -0.169 4.170 4.340 -0.000 0.000 0.220 116 L C 1.813 178.658 176.870 -0.041 0.000 1.133 116 L CA 0.683 55.492 54.840 -0.051 0.000 0.798 116 L CB -0.221 41.837 42.059 -0.003 0.000 0.922 116 L HN 0.253 nan 8.230 nan 0.000 0.445 117 F N 0.432 120.311 119.950 -0.118 0.000 2.416 117 F HA -0.086 4.441 4.527 -0.000 0.000 0.296 117 F C 2.201 177.919 175.800 -0.136 0.000 1.099 117 F CA 0.949 58.879 58.000 -0.117 0.000 1.427 117 F CB 0.039 38.985 39.000 -0.090 0.000 1.079 117 F HN -0.125 nan 8.300 nan 0.000 0.536 118 K N -0.162 120.186 120.400 -0.086 0.000 2.097 118 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 118 K C 2.145 178.571 176.600 -0.289 0.000 1.050 118 K CA 0.835 57.030 56.287 -0.153 0.000 0.938 118 K CB -0.133 32.326 32.500 -0.068 0.000 0.718 118 K HN 0.072 nan 8.250 nan 0.000 0.442 119 R N 1.111 121.361 120.500 -0.416 0.000 2.097 119 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 119 R C 1.183 177.178 176.300 -0.508 0.000 1.135 119 R CA 0.570 56.236 56.100 -0.724 0.000 0.934 119 R CB -1.205 28.588 30.300 -0.845 0.000 0.846 119 R HN 0.198 nan 8.270 nan 0.000 0.431 120 L N 2.673 123.631 121.223 -0.442 0.000 2.615 120 L HA -0.084 4.256 4.340 -0.000 0.000 0.284 120 L C -0.097 176.587 176.870 -0.309 0.000 1.237 120 L CA 0.812 55.438 54.840 -0.355 0.000 0.905 120 L CB 0.003 41.821 42.059 -0.402 0.000 1.149 120 L HN -0.007 nan 8.230 nan 0.000 0.499 121 K N 3.903 124.199 120.400 -0.173 0.000 2.535 121 K HA 0.509 4.829 4.320 -0.000 0.000 0.253 121 K C -1.232 175.248 176.600 -0.200 0.000 0.953 121 K CA -0.416 55.771 56.287 -0.167 0.000 0.863 121 K CB 1.410 33.937 32.500 0.045 0.000 1.111 121 K HN 0.372 nan 8.250 nan 0.000 0.431 122 V N 5.210 124.887 119.914 -0.396 0.000 2.667 122 V HA 0.616 4.736 4.120 -0.000 0.000 0.308 122 V C -1.090 174.600 176.094 -0.673 0.000 1.048 122 V CA -0.672 61.425 62.300 -0.338 0.000 0.928 122 V CB 1.325 33.039 31.823 -0.183 0.000 1.004 122 V HN 0.640 nan 8.190 nan 0.000 0.444 123 Y N 0.673 120.994 120.300 0.035 0.000 2.562 123 Y HA 0.669 5.218 4.550 -0.000 0.000 0.345 123 Y C 0.297 176.223 175.900 0.043 0.000 1.045 123 Y CA -1.165 56.962 58.100 0.044 0.000 1.028 123 Y CB 1.867 40.368 38.460 0.068 0.000 1.297 123 Y HN 0.567 nan 8.280 nan 0.000 0.463 124 A N 1.397 124.344 122.820 0.212 0.000 3.135 124 A HA 0.503 4.823 4.320 -0.000 0.000 0.253 124 A C 1.010 178.670 177.584 0.126 0.000 1.638 124 A CA 0.371 52.488 52.037 0.134 0.000 1.295 124 A CB -1.395 17.663 19.000 0.098 0.000 1.106 124 A HN 0.982 nan 8.150 nan 0.000 0.648 125 G N 1.478 110.363 108.800 0.141 0.000 2.751 125 G HA2 0.261 4.221 3.960 -0.000 0.000 0.142 125 G HA3 0.261 4.221 3.960 -0.000 0.000 0.142 125 G C -1.255 173.683 174.900 0.064 0.000 1.783 125 G CA -0.111 45.046 45.100 0.094 0.000 1.018 125 G HN 0.466 nan 8.290 nan 0.000 0.474 126 P HA 0.107 nan 4.420 nan 0.000 0.286 126 P C -1.020 176.315 177.300 0.059 0.000 1.278 126 P CA 0.573 63.713 63.100 0.066 0.000 0.785 126 P CB -0.008 31.724 31.700 0.054 0.000 1.269 127 D N -2.557 117.891 120.400 0.080 0.000 4.280 127 D HA -0.095 4.545 4.640 -0.000 0.000 0.225 127 D C -0.254 176.031 176.300 -0.025 0.000 1.273 127 D CA 0.471 54.488 54.000 0.028 0.000 0.948 127 D CB -2.065 38.723 40.800 -0.020 0.000 0.545 127 D HN 0.596 nan 8.370 nan 0.000 0.247 128 H N 0.352 119.332 119.070 -0.149 0.000 2.410 128 H HA 0.388 4.944 4.556 -0.000 0.000 0.232 128 H C -2.608 172.637 175.328 -0.138 0.000 1.535 128 H CA -2.220 53.659 56.048 -0.281 0.000 1.310 128 H CB -0.063 29.663 29.762 -0.060 0.000 1.518 128 H HN 0.081 nan 8.280 nan 0.000 0.545 129 P HA -0.105 nan 4.420 nan 0.000 0.227 129 P C -0.180 177.133 177.300 0.022 0.000 1.036 129 P CA 1.195 64.195 63.100 -0.166 0.000 1.080 129 P CB -0.697 30.917 31.700 -0.144 0.000 1.046 130 H N 1.519 120.438 119.070 -0.252 0.000 5.996 130 H HA 0.120 4.676 4.556 -0.000 0.000 0.858 130 H C -2.069 173.132 175.328 -0.212 0.000 1.986 130 H CA -0.620 55.329 56.048 -0.166 0.000 1.447 130 H CB -0.837 28.891 29.762 -0.057 0.000 4.474 130 H HN 0.303 nan 8.280 nan 0.000 0.647 131 Q N 3.800 123.447 119.800 -0.255 0.000 2.394 131 Q HA 0.786 5.126 4.340 -0.000 0.000 0.259 131 Q C -0.711 175.130 176.000 -0.265 0.000 1.021 131 Q CA 0.255 55.876 55.803 -0.303 0.000 0.805 131 Q CB 1.114 29.721 28.738 -0.217 0.000 1.226 131 Q HN 0.708 nan 8.270 nan 0.000 0.476 132 A N 3.796 126.400 122.820 -0.360 0.000 2.701 132 A HA 0.433 4.753 4.320 -0.000 0.000 0.241 132 A C -0.095 177.270 177.584 -0.365 0.000 1.231 132 A CA 0.541 52.369 52.037 -0.348 0.000 1.003 132 A CB 0.311 19.044 19.000 -0.445 0.000 1.281 132 A HN 0.742 nan 8.150 nan 0.000 0.600 133 Q N -0.509 119.093 119.800 -0.330 0.000 2.953 133 Q HA 0.130 4.470 4.340 -0.000 0.000 0.273 133 Q C -1.874 174.044 176.000 -0.136 0.000 0.913 133 Q CA 0.018 55.687 55.803 -0.223 0.000 0.881 133 Q CB 0.027 28.628 28.738 -0.227 0.000 1.846 133 Q HN 0.873 nan 8.270 nan 0.000 0.587 134 R N -0.216 120.274 120.500 -0.016 0.000 2.277 134 R HA 0.195 4.534 4.340 -0.000 0.000 0.170 134 R C -2.981 173.354 176.300 0.059 0.000 1.190 134 R CA -0.888 55.250 56.100 0.063 0.000 0.724 134 R CB -0.539 29.827 30.300 0.110 0.000 1.385 134 R HN 0.302 nan 8.270 nan 0.000 0.357 135 P HA -0.063 nan 4.420 nan 0.000 0.238 135 P C -0.223 177.107 177.300 0.050 0.000 1.679 135 P CA 0.297 63.430 63.100 0.056 0.000 1.080 135 P CB 0.090 31.831 31.700 0.068 0.000 1.961 136 E N 2.074 122.296 120.200 0.036 0.000 2.760 136 E HA -0.143 4.207 4.350 -0.000 0.000 0.268 136 E C -0.018 176.596 176.600 0.023 0.000 0.935 136 E CA 0.904 57.317 56.400 0.022 0.000 0.960 136 E CB 0.459 30.168 29.700 0.015 0.000 0.931 136 E HN 0.266 nan 8.360 nan 0.000 0.483 137 K N 2.897 123.308 120.400 0.017 0.000 2.158 137 K HA 0.650 4.969 4.320 -0.000 0.000 0.243 137 K C -0.374 176.232 176.600 0.009 0.000 1.079 137 K CA -0.909 55.388 56.287 0.016 0.000 0.920 137 K CB 0.914 33.425 32.500 0.017 0.000 1.400 137 K HN 0.392 nan 8.250 nan 0.000 0.561 138 L N 0.000 121.227 121.223 0.007 0.000 2.949 138 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 138 L CA 0.000 54.843 54.840 0.005 0.000 0.813 138 L CB 0.000 42.063 42.059 0.007 0.000 0.961 138 L HN 0.000 nan 8.230 nan 0.000 0.502