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 2qox_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.315 55.300 0.026 0.000 0.988 1 M CB 0.000 32.642 32.600 0.070 0.000 1.302 2 E N 2.624 122.815 120.200 -0.015 0.000 2.415 2 E HA 0.403 4.753 4.350 -0.000 0.000 0.260 2 E C -1.167 175.404 176.600 -0.049 0.000 1.016 2 E CA 0.421 56.803 56.400 -0.030 0.000 0.924 2 E CB 0.443 30.131 29.700 -0.020 0.000 0.961 2 E HN 0.639 nan 8.360 nan 0.000 0.459 3 L N 4.058 125.237 121.223 -0.072 0.000 2.298 3 L HA 0.500 4.840 4.340 -0.000 0.000 0.268 3 L C 0.146 176.975 176.870 -0.069 0.000 1.010 3 L CA -1.022 53.764 54.840 -0.090 0.000 0.812 3 L CB 1.474 43.440 42.059 -0.155 0.000 1.331 3 L HN 0.403 nan 8.230 nan 0.000 0.450 4 V N 0.547 120.420 119.914 -0.067 0.000 3.610 4 V HA 0.329 4.449 4.120 -0.000 0.000 0.285 4 V C 0.644 176.707 176.094 -0.051 0.000 1.012 4 V CA -0.557 61.714 62.300 -0.049 0.000 0.975 4 V CB 1.638 33.437 31.823 -0.040 0.000 1.247 4 V HN 0.592 nan 8.190 nan 0.000 0.424 5 L N -0.364 120.838 121.223 -0.036 0.000 3.521 5 L HA 0.232 4.572 4.340 -0.000 0.000 0.323 5 L C 1.248 178.108 176.870 -0.016 0.000 1.268 5 L CA 0.254 55.077 54.840 -0.029 0.000 1.064 5 L CB 0.254 42.299 42.059 -0.023 0.000 1.455 5 L HN 0.846 nan 8.230 nan 0.000 0.622 6 K N 0.879 121.269 120.400 -0.017 0.000 8.640 6 K HA -0.344 3.976 4.320 -0.000 0.000 0.409 6 K C 0.812 177.411 176.600 -0.002 0.000 0.538 6 K CA 2.731 59.014 56.287 -0.007 0.000 1.437 6 K CB -1.219 31.282 32.500 0.001 0.000 0.799 6 K HN 0.506 nan 8.250 nan 0.000 1.060 7 D N 0.100 120.503 120.400 0.005 0.000 2.084 7 D HA -0.033 4.607 4.640 -0.000 0.000 0.231 7 D C 1.855 178.154 176.300 -0.002 0.000 1.023 7 D CA 1.972 55.974 54.000 0.004 0.000 0.934 7 D CB -0.719 40.086 40.800 0.009 0.000 1.205 7 D HN 0.580 nan 8.370 nan 0.000 0.485 8 A N -0.675 122.143 122.820 -0.003 0.000 1.997 8 A HA -0.284 4.036 4.320 -0.000 0.000 0.221 8 A C 1.293 178.872 177.584 -0.008 0.000 1.172 8 A CA 2.197 54.231 52.037 -0.006 0.000 0.645 8 A CB -0.874 18.122 19.000 -0.006 0.000 0.813 8 A HN 0.427 nan 8.150 nan 0.000 0.454 9 Q N -2.162 117.632 119.800 -0.010 0.000 2.489 9 Q HA -0.147 4.193 4.340 -0.000 0.000 0.259 9 Q C 0.357 176.348 176.000 -0.015 0.000 0.934 9 Q CA 0.662 56.457 55.803 -0.013 0.000 1.131 9 Q CB -2.086 26.646 28.738 -0.011 0.000 1.472 9 Q HN 0.489 nan 8.270 nan 0.000 0.560 10 S N 0.043 115.735 115.700 -0.015 0.000 3.305 10 S HA 0.390 4.860 4.470 -0.000 0.000 0.248 10 S C 0.825 175.413 174.600 -0.020 0.000 1.288 10 S CA 0.425 58.616 58.200 -0.015 0.000 1.249 10 S CB -0.713 62.480 63.200 -0.013 0.000 1.116 10 S HN 0.720 nan 8.310 nan 0.000 0.465 11 A N 1.066 123.872 122.820 -0.023 0.000 5.798 11 A HA -0.174 4.146 4.320 -0.000 0.000 0.300 11 A C 0.810 178.371 177.584 -0.039 0.000 1.909 11 A CA 1.183 53.203 52.037 -0.029 0.000 0.724 11 A CB -1.155 17.831 19.000 -0.023 0.000 1.265 11 A HN 0.739 nan 8.150 nan 0.000 0.385 12 L N -3.310 117.887 121.223 -0.043 0.000 1.309 12 L HA 0.325 4.665 4.340 -0.000 0.000 0.059 12 L C 0.620 177.457 176.870 -0.054 0.000 1.564 12 L CA 2.269 57.074 54.840 -0.057 0.000 1.088 12 L CB -0.809 41.197 42.059 -0.089 0.000 2.160 12 L HN 2.304 nan 8.230 nan 0.000 0.431 13 T N -0.206 114.311 114.554 -0.062 0.000 0.542 13 T HA -0.018 4.332 4.350 -0.000 0.000 0.774 13 T C -0.061 174.615 174.700 -0.041 0.000 0.992 13 T CA 1.061 63.136 62.100 -0.042 0.000 4.076 13 T CB -0.363 68.493 68.868 -0.020 0.000 2.303 13 T HN 1.168 nan 8.240 nan 0.000 0.398 14 V N 0.294 120.202 119.914 -0.011 0.000 6.185 14 V HA 0.942 5.062 4.120 -0.000 0.000 0.073 14 V C 0.126 176.286 176.094 0.110 0.000 0.962 14 V CA 0.520 62.850 62.300 0.051 0.000 1.197 14 V CB 1.220 33.062 31.823 0.031 0.000 2.307 14 V HN 1.223 nan 8.190 nan 0.000 0.411 15 S N -0.368 115.461 115.700 0.214 0.000 2.557 15 S HA 0.418 4.888 4.470 -0.000 0.000 0.291 15 S C 0.103 174.798 174.600 0.159 0.000 1.116 15 S CA -0.277 58.017 58.200 0.156 0.000 0.992 15 S CB 1.735 65.009 63.200 0.124 0.000 1.028 15 S HN 0.675 nan 8.310 nan 0.000 0.484 16 E N 2.743 122.997 120.200 0.089 0.000 2.505 16 E HA 0.003 4.353 4.350 -0.000 0.000 0.197 16 E C 0.301 176.935 176.600 0.056 0.000 1.111 16 E CA 0.628 57.073 56.400 0.075 0.000 0.887 16 E CB 0.111 29.838 29.700 0.045 0.000 0.913 16 E HN 0.782 nan 8.360 nan 0.000 0.517 17 T N -1.786 112.793 114.554 0.042 0.000 3.311 17 T HA -0.078 4.272 4.350 -0.000 0.000 0.239 17 T C 1.844 176.500 174.700 -0.073 0.000 0.976 17 T CA 0.827 62.922 62.100 -0.008 0.000 1.283 17 T CB -0.520 68.335 68.868 -0.022 0.000 1.113 17 T HN 0.216 nan 8.240 nan 0.000 0.392 18 T N 0.088 114.554 114.554 -0.147 0.000 3.052 18 T HA -0.008 4.342 4.350 -0.000 0.000 0.270 18 T C 0.585 174.798 174.700 -0.812 0.000 1.147 18 T CA 1.003 62.837 62.100 -0.443 0.000 1.089 18 T CB -0.584 67.983 68.868 -0.501 0.000 0.875 18 T HN 0.339 nan 8.240 nan 0.000 0.541 19 F N -0.960 118.984 119.950 -0.010 0.000 3.022 19 F HA 0.494 5.021 4.527 -0.000 0.000 0.351 19 F C 1.756 177.553 175.800 -0.004 0.000 1.170 19 F CA -0.642 57.352 58.000 -0.010 0.000 1.066 19 F CB 0.426 39.417 39.000 -0.015 0.000 1.297 19 F HN 0.214 nan 8.300 nan 0.000 0.519 20 G N -0.331 108.537 108.800 0.113 0.000 2.759 20 G HA2 0.098 4.058 3.960 -0.000 0.000 0.208 20 G HA3 0.098 4.058 3.960 -0.000 0.000 0.208 20 G C 0.653 175.582 174.900 0.049 0.000 1.076 20 G CA -0.243 44.904 45.100 0.079 0.000 0.789 20 G HN 0.051 nan 8.290 nan 0.000 0.546 21 R N 1.907 122.423 120.500 0.027 0.000 2.705 21 R HA 0.096 4.436 4.340 -0.000 0.000 0.264 21 R C -0.071 176.263 176.300 0.057 0.000 0.988 21 R CA 0.607 56.721 56.100 0.024 0.000 1.103 21 R CB 0.044 30.342 30.300 -0.003 0.000 0.950 21 R HN 0.395 nan 8.270 nan 0.000 0.427 22 D N 1.516 121.953 120.400 0.062 0.000 2.387 22 D HA 0.159 4.799 4.640 -0.000 0.000 0.251 22 D C -0.777 175.624 176.300 0.168 0.000 1.141 22 D CA -0.538 53.521 54.000 0.099 0.000 0.987 22 D CB 0.308 41.150 40.800 0.069 0.000 1.116 22 D HN 0.360 nan 8.370 nan 0.000 0.491 23 F N 0.774 120.723 119.950 -0.003 0.000 2.445 23 F HA 0.224 4.751 4.527 -0.000 0.000 0.359 23 F C 0.316 176.116 175.800 -0.000 0.000 1.101 23 F CA -0.950 57.049 58.000 -0.002 0.000 1.177 23 F CB 0.263 39.265 39.000 0.004 0.000 1.110 23 F HN 0.463 nan 8.300 nan 0.000 0.522 24 N N 4.860 123.329 118.700 -0.385 0.000 2.955 24 N HA 0.043 4.783 4.740 -0.000 0.000 0.242 24 N C 1.072 176.259 175.510 -0.538 0.000 1.123 24 N CA -0.079 52.773 53.050 -0.330 0.000 0.949 24 N CB 0.265 38.638 38.487 -0.191 0.000 1.214 24 N HN 0.860 nan 8.380 nan 0.000 0.504 25 E N 2.450 122.326 120.200 -0.540 0.000 2.169 25 E HA -0.298 4.052 4.350 -0.000 0.000 0.202 25 E C 1.657 178.125 176.600 -0.221 0.000 1.016 25 E CA 1.856 58.000 56.400 -0.428 0.000 0.817 25 E CB 0.078 29.683 29.700 -0.158 0.000 0.736 25 E HN 0.751 nan 8.360 nan 0.000 0.462 26 A N 0.799 123.523 122.820 -0.159 0.000 1.835 26 A HA -0.185 4.135 4.320 -0.000 0.000 0.215 26 A C 2.070 179.637 177.584 -0.028 0.000 1.199 26 A CA 1.468 53.459 52.037 -0.077 0.000 0.615 26 A CB -1.021 17.939 19.000 -0.067 0.000 0.838 26 A HN 0.373 nan 8.150 nan 0.000 0.444 27 L N 0.590 121.768 121.223 -0.075 0.000 1.981 27 L HA -0.270 4.070 4.340 -0.000 0.000 0.237 27 L C 2.555 179.410 176.870 -0.025 0.000 1.095 27 L CA 3.305 58.115 54.840 -0.050 0.000 0.820 27 L CB -1.139 40.869 42.059 -0.085 0.000 0.914 27 L HN 0.593 nan 8.230 nan 0.000 0.442 28 V N -1.959 117.906 119.914 -0.082 0.000 2.252 28 V HA -0.461 3.659 4.120 -0.000 0.000 0.255 28 V C 2.494 178.601 176.094 0.022 0.000 1.071 28 V CA 2.695 64.976 62.300 -0.033 0.000 1.050 28 V CB -1.906 29.872 31.823 -0.075 0.000 0.654 28 V HN 0.881 nan 8.190 nan 0.000 0.448 29 H N 0.754 119.791 119.070 -0.055 0.000 2.362 29 H HA -0.288 4.268 4.556 -0.000 0.000 0.294 29 H C 2.398 177.732 175.328 0.010 0.000 1.113 29 H CA 2.913 58.953 56.048 -0.014 0.000 1.253 29 H CB -0.254 29.492 29.762 -0.028 0.000 1.363 29 H HN 0.738 nan 8.280 nan 0.000 0.494 30 Q N -0.328 119.488 119.800 0.025 0.000 2.020 30 Q HA -0.101 4.239 4.340 -0.000 0.000 0.198 30 Q C 2.372 178.369 176.000 -0.004 0.000 0.974 30 Q CA 1.817 57.618 55.803 -0.003 0.000 0.829 30 Q CB 0.058 28.827 28.738 0.052 0.000 0.894 30 Q HN 0.427 nan 8.270 nan 0.000 0.433 31 V N 1.439 121.375 119.914 0.037 0.000 2.252 31 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 31 V C 2.585 178.735 176.094 0.094 0.000 1.056 31 V CA 1.932 64.287 62.300 0.093 0.000 1.022 31 V CB -1.450 30.455 31.823 0.137 0.000 0.641 31 V HN 0.549 nan 8.190 nan 0.000 0.445 32 V N -1.297 118.646 119.914 0.049 0.000 2.287 32 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 32 V C 2.275 178.390 176.094 0.036 0.000 1.053 32 V CA 2.233 64.560 62.300 0.046 0.000 1.027 32 V CB -1.206 30.619 31.823 0.004 0.000 0.646 32 V HN 0.293 nan 8.190 nan 0.000 0.447 33 V N 1.111 120.984 119.914 -0.068 0.000 2.287 33 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 33 V C 3.140 179.234 176.094 0.001 0.000 1.053 33 V CA 2.480 64.732 62.300 -0.079 0.000 1.027 33 V CB -1.442 30.278 31.823 -0.171 0.000 0.646 33 V HN 0.726 nan 8.190 nan 0.000 0.447 34 A N -0.951 121.882 122.820 0.021 0.000 1.859 34 A HA -0.324 3.996 4.320 -0.000 0.000 0.217 34 A C 2.161 179.769 177.584 0.041 0.000 1.198 34 A CA 2.399 54.452 52.037 0.028 0.000 0.629 34 A CB -1.011 18.009 19.000 0.033 0.000 0.830 34 A HN 0.608 nan 8.150 nan 0.000 0.446 35 Y N 0.531 120.816 120.300 -0.024 0.000 2.256 35 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 35 Y C 2.676 178.565 175.900 -0.019 0.000 1.155 35 Y CA 0.972 59.060 58.100 -0.020 0.000 1.203 35 Y CB -0.424 38.039 38.460 0.006 0.000 0.980 35 Y HN 0.351 nan 8.280 nan 0.000 0.530 36 A N 0.480 123.394 122.820 0.157 0.000 1.865 36 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 36 A C 1.902 179.488 177.584 0.003 0.000 1.191 36 A CA 1.338 53.424 52.037 0.082 0.000 0.623 36 A CB -1.478 17.543 19.000 0.035 0.000 0.826 36 A HN 0.466 nan 8.150 nan 0.000 0.444 37 A N -2.919 119.894 122.820 -0.012 0.000 2.311 37 A HA 0.467 4.787 4.320 -0.000 0.000 0.272 37 A C 2.045 179.579 177.584 -0.083 0.000 1.438 37 A CA 0.590 52.606 52.037 -0.035 0.000 0.819 37 A CB -1.020 18.000 19.000 0.032 0.000 1.336 37 A HN 2.071 nan 8.150 nan 0.000 0.528 38 G N -1.672 107.089 108.800 -0.065 0.000 3.246 38 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.227 38 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.227 38 G C 1.550 176.370 174.900 -0.133 0.000 1.291 38 G CA 1.807 46.844 45.100 -0.104 0.000 0.900 38 G HN 2.029 nan 8.290 nan 0.000 0.538 39 A N 0.705 123.427 122.820 -0.163 0.000 2.216 39 A HA 0.269 4.589 4.320 -0.000 0.000 0.214 39 A C 1.506 179.024 177.584 -0.110 0.000 1.160 39 A CA 1.197 53.154 52.037 -0.134 0.000 0.725 39 A CB -0.160 18.775 19.000 -0.109 0.000 0.784 39 A HN 0.402 nan 8.150 nan 0.000 0.472 40 R N 1.058 121.472 120.500 -0.144 0.000 2.370 40 R HA 0.104 4.444 4.340 -0.000 0.000 0.309 40 R C -0.096 176.115 176.300 -0.149 0.000 1.059 40 R CA 0.200 56.174 56.100 -0.209 0.000 0.981 40 R CB 0.120 30.148 30.300 -0.455 0.000 0.972 40 R HN 0.600 nan 8.270 nan 0.000 0.437 41 Q N 1.368 121.103 119.800 -0.109 0.000 2.274 41 Q HA 0.271 4.611 4.340 -0.000 0.000 0.256 41 Q C 0.775 176.750 176.000 -0.041 0.000 0.927 41 Q CA -0.297 55.472 55.803 -0.057 0.000 0.939 41 Q CB 1.368 30.083 28.738 -0.039 0.000 1.201 41 Q HN 0.778 nan 8.270 nan 0.000 0.426 42 G N 1.503 110.303 108.800 0.000 0.000 2.609 42 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.167 42 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.167 42 G C -0.151 174.762 174.900 0.023 0.000 1.668 42 G CA 0.688 45.809 45.100 0.036 0.000 0.886 42 G HN 1.188 nan 8.290 nan 0.000 0.378 43 T N -1.629 112.939 114.554 0.023 0.000 2.481 43 T HA -0.148 4.202 4.350 -0.000 0.000 0.509 43 T C -0.189 174.525 174.700 0.022 0.000 0.816 43 T CA 0.715 62.826 62.100 0.018 0.000 2.695 43 T CB -1.340 67.534 68.868 0.009 0.000 1.693 43 T HN 0.650 nan 8.240 nan 0.000 0.491 44 R N 1.880 122.397 120.500 0.028 0.000 2.599 44 R HA 0.847 5.187 4.340 -0.000 0.000 0.295 44 R C 1.075 177.391 176.300 0.027 0.000 0.963 44 R CA -0.142 55.977 56.100 0.031 0.000 0.883 44 R CB 1.913 32.239 30.300 0.043 0.000 1.171 44 R HN 0.753 nan 8.270 nan 0.000 0.450 45 A N 2.114 124.949 122.820 0.025 0.000 3.707 45 A HA 0.157 4.477 4.320 -0.000 0.000 0.150 45 A C -0.489 177.110 177.584 0.025 0.000 1.404 45 A CA 0.569 52.619 52.037 0.021 0.000 0.977 45 A CB -0.204 18.807 19.000 0.018 0.000 1.174 45 A HN 0.631 nan 8.150 nan 0.000 0.547 46 Q N -1.847 117.968 119.800 0.024 0.000 3.242 46 Q HA -0.088 4.252 4.340 -0.000 0.000 0.024 46 Q C -1.328 174.686 176.000 0.022 0.000 1.714 46 Q CA 1.036 56.855 55.803 0.026 0.000 0.238 46 Q CB -0.861 27.900 28.738 0.039 0.000 0.593 46 Q HN 0.749 nan 8.270 nan 0.000 0.322 47 K N 0.864 121.275 120.400 0.017 0.000 2.615 47 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 47 K C 0.038 176.642 176.600 0.007 0.000 0.977 47 K CA -0.219 56.075 56.287 0.012 0.000 0.833 47 K CB 1.919 34.423 32.500 0.008 0.000 1.208 47 K HN 0.801 nan 8.250 nan 0.000 0.443 48 T N -0.891 113.669 114.554 0.011 0.000 2.680 48 T HA 0.025 4.375 4.350 -0.000 0.000 0.314 48 T C 1.197 175.891 174.700 -0.011 0.000 1.045 48 T CA -0.284 61.818 62.100 0.004 0.000 1.025 48 T CB 0.553 69.431 68.868 0.018 0.000 1.000 48 T HN 0.754 nan 8.240 nan 0.000 0.535 49 R N 0.322 120.808 120.500 -0.023 0.000 2.395 49 R HA 0.184 4.524 4.340 -0.000 0.000 0.203 49 R C 1.545 177.827 176.300 -0.030 0.000 1.076 49 R CA 0.869 56.947 56.100 -0.036 0.000 1.059 49 R CB -0.617 29.652 30.300 -0.052 0.000 0.860 49 R HN 0.620 nan 8.270 nan 0.000 0.476 50 A N 0.951 123.761 122.820 -0.016 0.000 2.138 50 A HA 0.116 4.436 4.320 -0.000 0.000 0.203 50 A C 1.534 179.114 177.584 -0.007 0.000 1.286 50 A CA -0.221 51.809 52.037 -0.012 0.000 0.929 50 A CB 0.338 19.336 19.000 -0.004 0.000 0.975 50 A HN 0.332 nan 8.150 nan 0.000 0.480 51 E N 0.455 120.653 120.200 -0.003 0.000 2.285 51 E HA 0.039 4.389 4.350 -0.000 0.000 0.194 51 E C 0.505 177.104 176.600 -0.002 0.000 0.997 51 E CA 0.275 56.675 56.400 0.001 0.000 0.845 51 E CB -0.114 29.590 29.700 0.006 0.000 0.782 51 E HN 0.430 nan 8.360 nan 0.000 0.491 52 V N 1.528 121.438 119.914 -0.006 0.000 3.976 52 V HA -0.049 4.071 4.120 -0.000 0.000 0.288 52 V C 0.786 176.876 176.094 -0.007 0.000 1.047 52 V CA 0.644 62.940 62.300 -0.007 0.000 1.072 52 V CB 0.500 32.316 31.823 -0.012 0.000 1.191 52 V HN 0.270 nan 8.190 nan 0.000 0.464 53 T N -1.272 113.278 114.554 -0.006 0.000 3.009 53 T HA 0.727 5.077 4.350 -0.000 0.000 0.346 53 T C -0.036 174.659 174.700 -0.008 0.000 1.092 53 T CA 0.068 62.165 62.100 -0.006 0.000 1.080 53 T CB 0.849 69.716 68.868 -0.001 0.000 1.037 53 T HN 1.059 nan 8.240 nan 0.000 0.487 54 G N 1.108 109.899 108.800 -0.014 0.000 3.418 54 G HA2 0.772 4.732 3.960 -0.000 0.000 0.179 54 G HA3 0.772 4.732 3.960 -0.000 0.000 0.179 54 G C -0.855 174.035 174.900 -0.017 0.000 1.212 54 G CA -0.467 44.622 45.100 -0.018 0.000 0.935 54 G HN 0.968 nan 8.290 nan 0.000 0.716 55 S N -2.020 113.665 115.700 -0.025 0.000 2.556 55 S HA 0.475 4.945 4.470 -0.000 0.000 0.280 55 S C 1.000 175.588 174.600 -0.021 0.000 1.141 55 S CA 0.704 58.894 58.200 -0.017 0.000 0.883 55 S CB 0.946 64.141 63.200 -0.008 0.000 1.103 55 S HN 1.389 nan 8.310 nan 0.000 0.453 56 G N 2.741 111.535 108.800 -0.011 0.000 2.505 56 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.220 56 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.220 56 G C 0.651 175.556 174.900 0.009 0.000 1.145 56 G CA 1.078 46.175 45.100 -0.004 0.000 0.761 56 G HN 0.807 nan 8.290 nan 0.000 0.571 57 K N 0.426 120.834 120.400 0.014 0.000 2.542 57 K HA 0.103 4.423 4.320 -0.000 0.000 0.276 57 K C -0.729 175.888 176.600 0.027 0.000 0.963 57 K CA 0.469 56.776 56.287 0.034 0.000 0.975 57 K CB 0.201 32.717 32.500 0.026 0.000 0.901 57 K HN 0.083 nan 8.250 nan 0.000 0.506 58 K N 3.999 124.445 120.400 0.077 0.000 2.565 58 K HA 0.304 4.624 4.320 -0.000 0.000 0.249 58 K C -2.743 173.868 176.600 0.018 0.000 0.958 58 K CA -1.923 54.373 56.287 0.014 0.000 0.806 58 K CB 1.442 33.993 32.500 0.085 0.000 1.194 58 K HN 0.304 nan 8.250 nan 0.000 0.434 59 P HA 0.007 nan 4.420 nan 0.000 0.257 59 P C -0.505 176.746 177.300 -0.080 0.000 1.227 59 P CA 0.175 63.264 63.100 -0.019 0.000 0.981 59 P CB 0.072 31.765 31.700 -0.012 0.000 1.044 60 W N 1.940 123.256 121.300 0.027 0.000 4.389 60 W HA 0.215 4.875 4.660 -0.000 0.000 0.235 60 W C 1.365 177.901 176.519 0.029 0.000 3.208 60 W CA -0.157 57.204 57.345 0.026 0.000 1.549 60 W CB 0.138 29.601 29.460 0.006 0.000 2.019 60 W HN -0.009 nan 8.180 nan 0.000 0.401 61 R N 0.087 120.837 120.500 0.417 0.000 3.590 61 R HA -0.264 4.076 4.340 -0.000 0.000 0.463 61 R C 0.851 177.286 176.300 0.225 0.000 0.657 61 R CA 1.798 58.033 56.100 0.225 0.000 1.512 61 R CB -1.806 28.596 30.300 0.170 0.000 2.154 61 R HN 0.615 nan 8.270 nan 0.000 0.409 62 Q N 0.345 120.431 119.800 0.476 0.000 2.174 62 Q HA -0.269 4.071 4.340 -0.000 0.000 0.427 62 Q C -0.799 175.325 176.000 0.206 0.000 0.692 62 Q CA 2.574 58.601 55.803 0.374 0.000 0.909 62 Q CB -0.636 27.978 28.738 -0.206 0.000 3.026 62 Q HN 0.213 nan 8.270 nan 0.000 0.891 63 K N 1.647 122.094 120.400 0.078 0.000 2.160 63 K HA 0.118 4.438 4.320 -0.000 0.000 0.263 63 K C 0.316 176.953 176.600 0.061 0.000 1.120 63 K CA 1.080 57.404 56.287 0.061 0.000 1.115 63 K CB -0.261 32.248 32.500 0.015 0.000 0.971 63 K HN 0.594 nan 8.250 nan 0.000 0.400 64 G N 1.526 110.373 108.800 0.078 0.000 2.953 64 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.109 64 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.109 64 G C 0.036 174.974 174.900 0.064 0.000 1.058 64 G CA -0.353 44.785 45.100 0.063 0.000 1.189 64 G HN 0.427 nan 8.290 nan 0.000 0.428 65 T N 1.129 115.728 114.554 0.076 0.000 2.856 65 T HA 0.431 4.781 4.350 -0.000 0.000 0.306 65 T C 1.931 176.667 174.700 0.060 0.000 1.062 65 T CA 1.174 63.310 62.100 0.061 0.000 1.083 65 T CB 0.739 69.645 68.868 0.063 0.000 0.984 65 T HN 0.967 nan 8.240 nan 0.000 0.542 66 G N 2.492 111.316 108.800 0.040 0.000 2.476 66 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.218 66 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.218 66 G C 0.781 175.702 174.900 0.035 0.000 1.164 66 G CA 0.902 46.021 45.100 0.031 0.000 0.768 66 G HN 0.917 nan 8.290 nan 0.000 0.560 67 R N 1.025 121.541 120.500 0.027 0.000 2.489 67 R HA 0.156 4.496 4.340 -0.000 0.000 0.287 67 R C -0.087 176.240 176.300 0.046 0.000 0.902 67 R CA 0.445 56.555 56.100 0.016 0.000 1.136 67 R CB 0.034 30.338 30.300 0.008 0.000 0.872 67 R HN 0.177 nan 8.270 nan 0.000 0.421 68 A N 6.243 129.082 122.820 0.031 0.000 2.279 68 A HA 0.396 4.716 4.320 -0.000 0.000 0.306 68 A C -0.325 177.306 177.584 0.078 0.000 1.300 68 A CA -0.611 51.468 52.037 0.070 0.000 0.925 68 A CB 0.336 19.366 19.000 0.049 0.000 1.152 68 A HN 0.937 nan 8.150 nan 0.000 0.544 69 R N 0.876 121.454 120.500 0.130 0.000 3.672 69 R HA -0.182 4.158 4.340 -0.000 0.000 0.560 69 R C -0.051 175.928 176.300 -0.536 0.000 0.241 69 R CA 1.119 57.221 56.100 0.004 0.000 1.736 69 R CB -1.857 28.553 30.300 0.182 0.000 0.986 69 R HN 2.001 nan 8.270 nan 0.000 0.574 70 S N -4.150 110.901 115.700 -1.081 0.000 4.481 70 S HA 0.079 4.549 4.470 -0.000 0.000 0.057 70 S C 0.680 174.519 174.600 -1.268 0.000 0.861 70 S CA 0.221 57.769 58.200 -1.087 0.000 0.865 70 S CB -0.474 62.181 63.200 -0.907 0.000 0.658 70 S HN 1.185 nan 8.310 nan 0.000 0.778 71 G N 0.980 109.521 108.800 -0.431 0.000 2.535 71 G HA2 0.347 4.307 3.960 -0.000 0.000 0.218 71 G HA3 0.347 4.307 3.960 -0.000 0.000 0.218 71 G C 0.442 175.266 174.900 -0.127 0.000 1.122 71 G CA 0.875 46.046 45.100 0.118 0.000 0.769 71 G HN 1.571 nan 8.290 nan 0.000 0.549 72 S N -2.281 113.119 115.700 -0.500 0.000 2.645 72 S HA 0.223 4.693 4.470 -0.000 0.000 0.268 72 S C -0.073 174.066 174.600 -0.769 0.000 1.110 72 S CA -0.486 57.441 58.200 -0.456 0.000 0.823 72 S CB 0.286 63.310 63.200 -0.293 0.000 1.091 72 S HN 0.173 nan 8.310 nan 0.000 0.466 73 I N 1.484 121.766 120.570 -0.480 0.000 3.793 73 I HA 0.344 4.514 4.170 -0.000 0.000 0.315 73 I C 1.053 176.990 176.117 -0.300 0.000 1.275 73 I CA 0.235 61.284 61.300 -0.419 0.000 1.214 73 I CB -0.226 37.695 38.000 -0.133 0.000 1.018 73 I HN 0.629 nan 8.210 nan 0.000 0.439 74 K N 0.296 120.519 120.400 -0.295 0.000 2.353 74 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 74 K C 0.871 177.371 176.600 -0.168 0.000 1.031 74 K CA -0.090 56.101 56.287 -0.160 0.000 1.079 74 K CB 0.425 32.858 32.500 -0.113 0.000 0.857 74 K HN 0.131 nan 8.250 nan 0.000 0.535 75 S N 2.375 117.872 115.700 -0.340 0.000 2.626 75 S HA -0.012 4.458 4.470 -0.000 0.000 0.303 75 S C -1.744 172.863 174.600 0.011 0.000 1.256 75 S CA -1.087 56.969 58.200 -0.239 0.000 1.069 75 S CB 0.566 63.445 63.200 -0.535 0.000 0.807 75 S HN -0.041 nan 8.310 nan 0.000 0.500 76 P HA -0.207 nan 4.420 nan 0.000 0.215 76 P C 1.557 178.913 177.300 0.093 0.000 1.163 76 P CA 1.981 65.093 63.100 0.019 0.000 0.894 76 P CB -0.203 31.469 31.700 -0.047 0.000 0.791 77 I N -5.572 115.080 120.570 0.136 0.000 2.399 77 I HA -0.188 3.982 4.170 -0.000 0.000 0.254 77 I C 1.611 177.845 176.117 0.196 0.000 1.146 77 I CA 1.012 62.403 61.300 0.150 0.000 1.412 77 I CB -1.026 37.079 38.000 0.176 0.000 1.076 77 I HN -0.053 nan 8.210 nan 0.000 0.432 78 W N 2.331 123.595 121.300 -0.060 0.000 1.918 78 W HA -0.012 4.648 4.660 -0.000 0.000 0.355 78 W C 2.092 178.581 176.519 -0.050 0.000 1.368 78 W CA -0.393 56.916 57.345 -0.060 0.000 1.412 78 W CB 0.320 29.740 29.460 -0.066 0.000 1.309 78 W HN 0.142 nan 8.180 nan 0.000 0.667 79 R N 0.559 121.108 120.500 0.081 0.000 1.966 79 R HA -0.080 4.260 4.340 -0.000 0.000 0.170 79 R C 0.844 177.186 176.300 0.071 0.000 1.036 79 R CA 1.227 57.342 56.100 0.026 0.000 1.316 79 R CB -1.048 29.238 30.300 -0.023 0.000 0.696 79 R HN 0.460 nan 8.270 nan 0.000 0.572 80 S N -0.244 115.499 115.700 0.072 0.000 2.560 80 S HA 0.372 4.842 4.470 -0.000 0.000 0.284 80 S C 0.199 174.839 174.600 0.066 0.000 1.327 80 S CA -0.086 58.148 58.200 0.057 0.000 1.055 80 S CB 0.914 64.142 63.200 0.045 0.000 0.868 80 S HN 0.881 nan 8.310 nan 0.000 0.506 81 G N 1.448 110.271 108.800 0.038 0.000 3.276 81 G HA2 0.383 4.343 3.960 -0.000 0.000 0.679 81 G HA3 0.383 4.343 3.960 -0.000 0.000 0.679 81 G C 0.268 175.184 174.900 0.027 0.000 0.911 81 G CA -0.272 44.842 45.100 0.024 0.000 0.797 81 G HN 1.818 nan 8.290 nan 0.000 0.503 82 G N -0.279 108.525 108.800 0.007 0.000 2.718 82 G HA2 0.612 4.572 3.960 -0.000 0.000 0.123 82 G HA3 0.612 4.572 3.960 -0.000 0.000 0.123 82 G C 0.306 175.189 174.900 -0.028 0.000 1.042 82 G CA 1.045 46.142 45.100 -0.005 0.000 1.397 82 G HN 2.362 nan 8.290 nan 0.000 0.611 83 V N 1.780 121.673 119.914 -0.035 0.000 4.056 83 V HA -0.233 3.887 4.120 -0.000 0.000 0.459 83 V C 1.685 177.714 176.094 -0.109 0.000 0.682 83 V CA 1.292 63.561 62.300 -0.051 0.000 1.872 83 V CB -2.126 29.687 31.823 -0.016 0.000 2.268 83 V HN 1.029 nan 8.190 nan 0.000 0.494 84 T N 4.161 118.584 114.554 -0.217 0.000 2.486 84 T HA -0.128 4.222 4.350 -0.000 0.000 0.257 84 T C 0.447 174.876 174.700 -0.451 0.000 1.175 84 T CA 2.462 64.276 62.100 -0.477 0.000 1.207 84 T CB -0.175 68.183 68.868 -0.850 0.000 0.864 84 T HN 0.522 nan 8.240 nan 0.000 0.405 85 F N 1.593 121.549 119.950 0.011 0.000 2.359 85 F HA 0.607 5.134 4.527 -0.000 0.000 0.355 85 F C 0.532 176.337 175.800 0.008 0.000 1.132 85 F CA -1.914 56.091 58.000 0.007 0.000 1.246 85 F CB -0.459 38.545 39.000 0.006 0.000 1.569 85 F HN 0.131 nan 8.300 nan 0.000 0.561 86 A N 2.462 125.358 122.820 0.126 0.000 2.569 86 A HA 0.387 4.707 4.320 -0.000 0.000 0.288 86 A C 0.998 178.634 177.584 0.088 0.000 1.326 86 A CA 0.077 52.162 52.037 0.080 0.000 0.978 86 A CB -1.075 17.955 19.000 0.049 0.000 1.054 86 A HN 0.794 nan 8.150 nan 0.000 0.558 87 A N 4.067 126.941 122.820 0.090 0.000 2.567 87 A HA 0.365 4.685 4.320 -0.000 0.000 0.240 87 A C 0.836 178.450 177.584 0.051 0.000 1.053 87 A CA 0.420 52.499 52.037 0.071 0.000 0.755 87 A CB 0.054 19.096 19.000 0.069 0.000 0.978 87 A HN 0.872 nan 8.150 nan 0.000 0.507 88 R N 1.956 122.480 120.500 0.040 0.000 2.902 88 R HA 0.456 4.796 4.340 -0.000 0.000 0.258 88 R C -2.737 173.582 176.300 0.031 0.000 1.071 88 R CA -2.144 53.975 56.100 0.032 0.000 1.024 88 R CB 0.672 30.986 30.300 0.025 0.000 1.184 88 R HN 0.393 nan 8.270 nan 0.000 0.492 89 P HA -0.128 nan 4.420 nan 0.000 0.255 89 P C -0.985 176.335 177.300 0.034 0.000 1.161 89 P CA 0.866 63.987 63.100 0.035 0.000 0.768 89 P CB 0.342 32.057 31.700 0.025 0.000 0.746 90 Q N 1.885 121.720 119.800 0.059 0.000 2.427 90 Q HA 0.615 4.955 4.340 -0.000 0.000 0.232 90 Q C -0.657 175.390 176.000 0.079 0.000 1.018 90 Q CA -0.774 55.048 55.803 0.033 0.000 0.965 90 Q CB 1.114 29.841 28.738 -0.019 0.000 1.232 90 Q HN 0.271 nan 8.270 nan 0.000 0.510 91 D N -1.263 119.151 120.400 0.023 0.000 2.736 91 D HA 0.274 4.914 4.640 -0.000 0.000 0.243 91 D C -0.895 175.422 176.300 0.028 0.000 1.304 91 D CA -0.309 53.743 54.000 0.087 0.000 0.934 91 D CB 0.780 41.593 40.800 0.022 0.000 1.382 91 D HN 0.500 nan 8.370 nan 0.000 0.571 92 H N 0.856 119.909 119.070 -0.030 0.000 2.551 92 H HA 0.308 4.864 4.556 -0.000 0.000 0.271 92 H C 0.261 175.565 175.328 -0.040 0.000 0.984 92 H CA -0.092 55.937 56.048 -0.031 0.000 1.164 92 H CB 0.310 30.055 29.762 -0.028 0.000 1.437 92 H HN 0.152 nan 8.280 nan 0.000 0.550 93 S N 2.713 118.454 115.700 0.068 0.000 2.752 93 S HA -0.028 4.442 4.470 -0.000 0.000 0.329 93 S C 0.456 175.051 174.600 -0.010 0.000 1.204 93 S CA 0.050 58.253 58.200 0.004 0.000 1.252 93 S CB -0.124 63.066 63.200 -0.018 0.000 1.053 93 S HN 0.424 nan 8.310 nan 0.000 0.533 94 Q N 2.259 122.051 119.800 -0.013 0.000 2.316 94 Q HA 0.296 4.636 4.340 -0.000 0.000 0.215 94 Q C 1.376 177.359 176.000 -0.027 0.000 1.020 94 Q CA -0.750 55.044 55.803 -0.016 0.000 0.970 94 Q CB 0.807 29.541 28.738 -0.006 0.000 1.187 94 Q HN 0.475 nan 8.270 nan 0.000 0.546 95 K N 0.006 120.393 120.400 -0.022 0.000 2.054 95 K HA 0.010 4.330 4.320 -0.000 0.000 0.207 95 K C -0.201 176.385 176.600 -0.024 0.000 1.031 95 K CA 0.687 56.959 56.287 -0.025 0.000 0.952 95 K CB 0.151 32.641 32.500 -0.016 0.000 0.775 95 K HN 0.432 nan 8.250 nan 0.000 0.447 96 V N 3.617 123.527 119.914 -0.006 0.000 5.574 96 V HA -0.240 3.880 4.120 -0.000 0.000 0.296 96 V C -0.293 175.812 176.094 0.018 0.000 0.678 96 V CA 0.543 62.851 62.300 0.012 0.000 1.093 96 V CB -2.119 29.713 31.823 0.015 0.000 1.279 96 V HN 0.703 nan 8.190 nan 0.000 0.446 97 N N 4.019 122.734 118.700 0.026 0.000 2.206 97 N HA -0.092 4.648 4.740 -0.000 0.000 0.226 97 N C 1.242 176.800 175.510 0.081 0.000 1.272 97 N CA 0.618 53.689 53.050 0.035 0.000 0.863 97 N CB 0.872 39.377 38.487 0.029 0.000 1.092 97 N HN 0.761 nan 8.380 nan 0.000 0.440 98 K N 0.994 121.446 120.400 0.086 0.000 2.025 98 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 98 K C 1.349 178.029 176.600 0.133 0.000 1.049 98 K CA 1.070 57.452 56.287 0.157 0.000 0.933 98 K CB -0.131 32.437 32.500 0.114 0.000 0.714 98 K HN 0.447 nan 8.250 nan 0.000 0.438 99 K N 0.285 120.726 120.400 0.069 0.000 2.144 99 K HA -0.196 4.124 4.320 -0.000 0.000 0.209 99 K C 2.239 178.856 176.600 0.028 0.000 1.047 99 K CA 2.264 58.572 56.287 0.035 0.000 0.927 99 K CB -0.209 32.303 32.500 0.021 0.000 0.716 99 K HN 0.346 nan 8.250 nan 0.000 0.454 100 M N -0.927 118.704 119.600 0.052 0.000 2.115 100 M HA -0.134 4.346 4.480 -0.000 0.000 0.261 100 M C 2.227 178.561 176.300 0.057 0.000 1.079 100 M CA 1.239 56.565 55.300 0.042 0.000 1.143 100 M CB -0.673 31.959 32.600 0.052 0.000 1.332 100 M HN 0.040 nan 8.290 nan 0.000 0.421 101 Y N 1.758 122.055 120.300 -0.005 0.000 2.228 101 Y HA -0.283 4.267 4.550 -0.000 0.000 0.285 101 Y C 2.355 178.250 175.900 -0.010 0.000 1.178 101 Y CA 1.628 59.728 58.100 0.001 0.000 1.202 101 Y CB -0.297 38.172 38.460 0.016 0.000 0.974 101 Y HN 0.050 nan 8.280 nan 0.000 0.527 102 R N 0.103 120.502 120.500 -0.167 0.000 2.092 102 R HA -0.100 4.240 4.340 -0.000 0.000 0.226 102 R C 2.674 178.832 176.300 -0.236 0.000 1.140 102 R CA 1.448 57.398 56.100 -0.250 0.000 0.910 102 R CB -1.654 28.590 30.300 -0.093 0.000 0.822 102 R HN 0.491 nan 8.270 nan 0.000 0.433 103 G N 0.701 109.420 108.800 -0.136 0.000 2.479 103 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.220 103 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.220 103 G C 1.568 176.395 174.900 -0.123 0.000 1.115 103 G CA 1.143 46.173 45.100 -0.117 0.000 0.757 103 G HN 0.470 nan 8.290 nan 0.000 0.560 104 A N 0.856 123.596 122.820 -0.134 0.000 1.859 104 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 104 A C 2.239 179.752 177.584 -0.119 0.000 1.198 104 A CA 1.341 53.315 52.037 -0.105 0.000 0.629 104 A CB -0.456 18.505 19.000 -0.065 0.000 0.830 104 A HN 0.359 nan 8.150 nan 0.000 0.446 105 L N -1.140 119.943 121.223 -0.233 0.000 2.599 105 L HA 0.058 4.398 4.340 -0.000 0.000 0.230 105 L C 2.137 178.887 176.870 -0.200 0.000 1.141 105 L CA 0.842 55.559 54.840 -0.205 0.000 0.877 105 L CB -0.200 41.677 42.059 -0.304 0.000 1.009 105 L HN 0.467 nan 8.230 nan 0.000 0.447 106 K N -0.211 120.071 120.400 -0.197 0.000 2.361 106 K HA -0.024 4.296 4.320 -0.000 0.000 0.194 106 K C 1.928 178.444 176.600 -0.139 0.000 1.032 106 K CA 0.844 56.997 56.287 -0.223 0.000 1.048 106 K CB 0.411 32.791 32.500 -0.199 0.000 0.842 106 K HN 0.253 nan 8.250 nan 0.000 0.526 107 S N -0.344 115.328 115.700 -0.046 0.000 2.807 107 S HA 0.038 4.508 4.470 -0.000 0.000 0.247 107 S C 1.727 176.440 174.600 0.188 0.000 1.078 107 S CA -0.365 57.880 58.200 0.074 0.000 0.867 107 S CB -0.188 63.065 63.200 0.089 0.000 0.797 107 S HN 0.133 nan 8.310 nan 0.000 0.515 108 I N 1.608 122.296 120.570 0.198 0.000 2.530 108 I HA -0.025 4.145 4.170 -0.000 0.000 0.257 108 I C 1.915 178.089 176.117 0.095 0.000 1.179 108 I CA 1.005 62.465 61.300 0.268 0.000 1.440 108 I CB -0.577 37.530 38.000 0.178 0.000 1.087 108 I HN 0.398 nan 8.210 nan 0.000 0.440 109 L N -0.599 120.646 121.223 0.036 0.000 2.221 109 L HA 0.020 4.360 4.340 -0.000 0.000 0.202 109 L C 2.594 179.518 176.870 0.088 0.000 1.074 109 L CA 1.602 56.462 54.840 0.034 0.000 0.795 109 L CB -0.634 41.400 42.059 -0.041 0.000 0.960 109 L HN 0.079 nan 8.230 nan 0.000 0.458 110 S N -0.601 115.127 115.700 0.046 0.000 2.353 110 S HA -0.216 4.254 4.470 -0.000 0.000 0.222 110 S C 2.021 176.667 174.600 0.076 0.000 1.035 110 S CA 1.511 59.771 58.200 0.099 0.000 1.025 110 S CB -0.381 62.848 63.200 0.048 0.000 0.902 110 S HN 0.522 nan 8.310 nan 0.000 0.440 111 E N 0.842 121.059 120.200 0.028 0.000 2.153 111 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 111 E C 2.052 178.590 176.600 -0.104 0.000 0.988 111 E CA 0.564 56.908 56.400 -0.092 0.000 0.811 111 E CB -0.448 29.051 29.700 -0.334 0.000 0.746 111 E HN 0.547 nan 8.360 nan 0.000 0.466 112 L N 0.099 121.293 121.223 -0.047 0.000 2.261 112 L HA -0.182 4.158 4.340 -0.000 0.000 0.216 112 L C 2.097 178.962 176.870 -0.008 0.000 1.114 112 L CA 0.658 55.481 54.840 -0.029 0.000 0.777 112 L CB 0.078 42.148 42.059 0.018 0.000 0.910 112 L HN 0.032 nan 8.230 nan 0.000 0.440 113 V N -1.547 118.380 119.914 0.021 0.000 2.825 113 V HA -0.039 4.081 4.120 -0.000 0.000 0.246 113 V C 2.022 178.110 176.094 -0.010 0.000 1.068 113 V CA 0.534 62.842 62.300 0.012 0.000 1.088 113 V CB -0.426 31.424 31.823 0.046 0.000 0.733 113 V HN 0.356 nan 8.190 nan 0.000 0.468 114 R N 0.795 121.285 120.500 -0.016 0.000 2.369 114 R HA 0.008 4.348 4.340 -0.000 0.000 0.200 114 R C 0.954 177.227 176.300 -0.046 0.000 1.046 114 R CA 0.576 56.659 56.100 -0.029 0.000 1.057 114 R CB -0.209 30.068 30.300 -0.038 0.000 0.888 114 R HN 0.581 nan 8.270 nan 0.000 0.474 115 Q N -0.706 119.066 119.800 -0.047 0.000 2.028 115 Q HA 0.018 4.358 4.340 -0.000 0.000 0.207 115 Q C -0.675 175.304 176.000 -0.035 0.000 0.776 115 Q CA -0.095 55.679 55.803 -0.047 0.000 1.015 115 Q CB 0.826 29.523 28.738 -0.068 0.000 1.215 115 Q HN 0.062 nan 8.270 nan 0.000 0.445 116 D N 0.368 120.750 120.400 -0.030 0.000 2.758 116 D HA -0.267 4.373 4.640 -0.000 0.000 0.191 116 D C 1.024 177.307 176.300 -0.028 0.000 1.036 116 D CA 1.833 55.816 54.000 -0.028 0.000 1.030 116 D CB -0.257 40.529 40.800 -0.024 0.000 1.109 116 D HN 0.281 nan 8.370 nan 0.000 0.430 117 R N -0.247 120.237 120.500 -0.027 0.000 2.174 117 R HA -0.113 4.227 4.340 -0.000 0.000 0.253 117 R C 1.122 177.407 176.300 -0.025 0.000 1.165 117 R CA 1.040 57.127 56.100 -0.021 0.000 0.984 117 R CB -0.243 30.044 30.300 -0.020 0.000 0.873 117 R HN 0.372 nan 8.270 nan 0.000 0.456 118 L N 2.128 123.335 121.223 -0.027 0.000 2.260 118 L HA 0.220 4.560 4.340 -0.000 0.000 0.289 118 L C -0.783 176.055 176.870 -0.054 0.000 1.057 118 L CA -0.291 54.528 54.840 -0.036 0.000 0.811 118 L CB 0.815 42.864 42.059 -0.017 0.000 1.184 118 L HN 0.032 nan 8.230 nan 0.000 0.429 119 I N 6.705 127.237 120.570 -0.064 0.000 2.495 119 I HA 0.164 4.334 4.170 -0.000 0.000 0.277 119 I C -0.025 176.050 176.117 -0.071 0.000 1.045 119 I CA -0.352 60.911 61.300 -0.062 0.000 1.135 119 I CB 1.633 39.604 38.000 -0.047 0.000 1.241 119 I HN 0.207 nan 8.210 nan 0.000 0.469 120 V N 8.530 128.398 119.914 -0.077 0.000 2.583 120 V HA 0.588 4.708 4.120 -0.000 0.000 0.287 120 V C -0.131 175.940 176.094 -0.038 0.000 1.051 120 V CA -0.063 62.194 62.300 -0.072 0.000 1.010 120 V CB 1.757 33.519 31.823 -0.102 0.000 0.988 120 V HN 0.484 nan 8.190 nan 0.000 0.478 121 V N 3.516 123.424 119.914 -0.010 0.000 2.962 121 V HA 0.747 4.867 4.120 -0.000 0.000 0.313 121 V C -0.579 175.535 176.094 0.034 0.000 1.099 121 V CA -0.974 61.342 62.300 0.028 0.000 0.971 121 V CB 1.988 33.864 31.823 0.089 0.000 1.028 121 V HN 0.950 nan 8.190 nan 0.000 0.430 122 E N 1.996 122.212 120.200 0.028 0.000 1.795 122 E HA 0.443 4.793 4.350 -0.000 0.000 0.261 122 E C -0.597 176.024 176.600 0.035 0.000 1.238 122 E CA -0.134 56.278 56.400 0.020 0.000 1.001 122 E CB -0.588 29.116 29.700 0.007 0.000 1.065 122 E HN 0.710 nan 8.360 nan 0.000 0.418 123 K N 1.043 121.473 120.400 0.050 0.000 7.188 123 K HA -0.193 4.127 4.320 -0.000 0.000 0.734 123 K C -1.113 175.554 176.600 0.112 0.000 2.514 123 K CA 0.591 56.917 56.287 0.064 0.000 1.818 123 K CB -0.874 31.641 32.500 0.025 0.000 2.025 123 K HN 0.548 nan 8.250 nan 0.000 0.292 124 F N 2.264 122.201 119.950 -0.021 0.000 2.540 124 F HA 0.779 5.306 4.527 -0.000 0.000 0.317 124 F C 0.015 175.806 175.800 -0.016 0.000 1.104 124 F CA -0.017 57.971 58.000 -0.019 0.000 0.913 124 F CB 2.232 41.217 39.000 -0.025 0.000 1.170 124 F HN 0.477 nan 8.300 nan 0.000 0.450 125 S N 3.280 118.787 115.700 -0.322 0.000 2.669 125 S HA 0.726 5.196 4.470 -0.000 0.000 0.266 125 S C -2.051 172.395 174.600 -0.258 0.000 1.149 125 S CA -0.211 57.925 58.200 -0.107 0.000 0.842 125 S CB 0.842 64.023 63.200 -0.033 0.000 1.160 125 S HN 0.821 nan 8.310 nan 0.000 0.487 126 V N 0.573 120.434 119.914 -0.089 0.000 3.344 126 V HA 0.748 4.868 4.120 -0.000 0.000 0.301 126 V C -0.401 175.663 176.094 -0.051 0.000 1.286 126 V CA 0.161 62.414 62.300 -0.079 0.000 1.028 126 V CB 1.788 33.610 31.823 -0.002 0.000 1.223 126 V HN 1.072 nan 8.190 nan 0.000 0.478 127 E N 0.617 120.799 120.200 -0.031 0.000 3.293 127 E HA 0.390 4.740 4.350 -0.000 0.000 0.218 127 E C 0.252 176.848 176.600 -0.007 0.000 1.112 127 E CA 0.594 56.981 56.400 -0.022 0.000 1.642 127 E CB 0.870 30.551 29.700 -0.031 0.000 1.630 127 E HN 0.741 nan 8.360 nan 0.000 0.820 128 A N 2.077 124.895 122.820 -0.004 0.000 2.350 128 A HA 0.622 4.942 4.320 -0.000 0.000 0.324 128 A C -2.550 175.040 177.584 0.010 0.000 1.118 128 A CA -1.756 50.283 52.037 0.002 0.000 0.783 128 A CB 1.330 20.329 19.000 -0.001 0.000 1.236 128 A HN -0.145 nan 8.150 nan 0.000 0.457 129 P HA 0.066 nan 4.420 nan 0.000 0.238 129 P C -0.872 176.434 177.300 0.011 0.000 1.649 129 P CA 0.776 63.884 63.100 0.013 0.000 0.960 129 P CB -0.240 31.464 31.700 0.007 0.000 1.911 130 K N 0.415 120.824 120.400 0.015 0.000 2.579 130 K HA 0.178 4.498 4.320 -0.000 0.000 0.250 130 K C 1.304 177.918 176.600 0.024 0.000 0.952 130 K CA -0.216 56.079 56.287 0.014 0.000 0.857 130 K CB 1.201 33.706 32.500 0.009 0.000 1.123 130 K HN 0.090 nan 8.250 nan 0.000 0.433 131 T N -0.879 113.692 114.554 0.027 0.000 2.737 131 T HA -0.234 4.116 4.350 -0.000 0.000 0.269 131 T C 1.705 176.427 174.700 0.037 0.000 1.040 131 T CA 1.130 63.253 62.100 0.039 0.000 1.142 131 T CB 0.071 68.962 68.868 0.038 0.000 0.861 131 T HN 0.500 nan 8.240 nan 0.000 0.456 132 K N 1.542 121.958 120.400 0.027 0.000 2.077 132 K HA -0.186 4.134 4.320 -0.000 0.000 0.213 132 K C 2.201 178.814 176.600 0.023 0.000 1.051 132 K CA 1.755 58.056 56.287 0.023 0.000 0.929 132 K CB -0.773 31.736 32.500 0.015 0.000 0.715 132 K HN 0.530 nan 8.250 nan 0.000 0.451 133 L N 0.421 121.655 121.223 0.019 0.000 1.924 133 L HA -0.243 4.097 4.340 -0.000 0.000 0.222 133 L C 2.589 179.474 176.870 0.025 0.000 1.081 133 L CA 1.146 55.992 54.840 0.011 0.000 0.780 133 L CB -0.727 41.332 42.059 0.001 0.000 0.891 133 L HN 0.218 nan 8.230 nan 0.000 0.434 134 L N 0.032 121.283 121.223 0.046 0.000 2.551 134 L HA -0.148 4.192 4.340 -0.000 0.000 0.230 134 L C 2.185 179.108 176.870 0.088 0.000 1.163 134 L CA 1.621 56.516 54.840 0.091 0.000 0.826 134 L CB -0.922 41.216 42.059 0.132 0.000 0.943 134 L HN 0.254 nan 8.230 nan 0.000 0.452 135 A N -0.165 122.692 122.820 0.061 0.000 1.835 135 A HA -0.184 4.136 4.320 -0.000 0.000 0.213 135 A C 2.040 179.654 177.584 0.050 0.000 1.210 135 A CA 1.225 53.295 52.037 0.055 0.000 0.605 135 A CB -0.559 18.466 19.000 0.043 0.000 0.860 135 A HN 0.597 nan 8.150 nan 0.000 0.447 136 Q N -0.013 119.809 119.800 0.037 0.000 2.230 136 Q HA -0.075 4.264 4.340 -0.000 0.000 0.202 136 Q C 1.594 177.614 176.000 0.034 0.000 0.963 136 Q CA 1.811 57.632 55.803 0.030 0.000 0.866 136 Q CB -0.449 28.300 28.738 0.018 0.000 0.931 136 Q HN 0.492 nan 8.270 nan 0.000 0.452 137 K N 1.233 121.655 120.400 0.036 0.000 2.127 137 K HA -0.134 4.186 4.320 -0.000 0.000 0.208 137 K C 1.687 178.334 176.600 0.078 0.000 1.047 137 K CA 1.623 57.932 56.287 0.037 0.000 0.927 137 K CB -0.494 32.026 32.500 0.033 0.000 0.716 137 K HN 0.408 nan 8.250 nan 0.000 0.450 138 L N 0.790 122.068 121.223 0.092 0.000 2.027 138 L HA -0.173 4.167 4.340 -0.000 0.000 0.206 138 L C 2.532 179.440 176.870 0.063 0.000 1.074 138 L CA 1.901 56.796 54.840 0.092 0.000 0.745 138 L CB -0.748 41.359 42.059 0.081 0.000 0.898 138 L HN 0.350 nan 8.230 nan 0.000 0.433 139 K N -0.160 120.269 120.400 0.048 0.000 2.160 139 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 139 K C 1.272 177.891 176.600 0.032 0.000 1.047 139 K CA 2.079 58.388 56.287 0.036 0.000 0.930 139 K CB -0.329 32.188 32.500 0.029 0.000 0.720 139 K HN 0.222 nan 8.250 nan 0.000 0.450 140 D N 0.888 121.308 120.400 0.034 0.000 2.178 140 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 140 D C 1.558 177.879 176.300 0.034 0.000 0.974 140 D CA 1.335 55.351 54.000 0.027 0.000 0.841 140 D CB 0.007 40.818 40.800 0.019 0.000 0.953 140 D HN 0.436 nan 8.370 nan 0.000 0.478 141 M N -0.550 119.081 119.600 0.051 0.000 2.404 141 M HA 0.415 4.895 4.480 -0.000 0.000 0.271 141 M C 0.470 176.795 176.300 0.043 0.000 1.128 141 M CA -0.233 55.101 55.300 0.056 0.000 0.982 141 M CB 0.722 33.379 32.600 0.095 0.000 1.445 141 M HN -0.109 nan 8.290 nan 0.000 0.495 142 A N 1.896 124.738 122.820 0.037 0.000 2.511 142 A HA -0.164 4.156 4.320 -0.000 0.000 0.297 142 A C -0.285 177.317 177.584 0.031 0.000 1.476 142 A CA 0.704 52.759 52.037 0.030 0.000 0.757 142 A CB -2.210 16.803 19.000 0.022 0.000 1.072 142 A HN 0.612 nan 8.150 nan 0.000 0.413 143 L N -0.475 120.771 121.223 0.039 0.000 2.346 143 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 143 L C 0.154 177.048 176.870 0.040 0.000 1.006 143 L CA -0.507 54.352 54.840 0.033 0.000 0.817 143 L CB 1.959 44.034 42.059 0.027 0.000 1.272 143 L HN 0.691 nan 8.230 nan 0.000 0.421 144 E N 1.427 121.652 120.200 0.042 0.000 2.343 144 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 144 E C -1.344 175.303 176.600 0.078 0.000 0.910 144 E CA -0.868 55.569 56.400 0.060 0.000 0.757 144 E CB 1.793 31.528 29.700 0.058 0.000 1.218 144 E HN 0.408 nan 8.360 nan 0.000 0.435 145 D N 0.881 121.351 120.400 0.118 0.000 2.828 145 D HA -0.108 4.532 4.640 -0.000 0.000 0.241 145 D C -1.001 175.414 176.300 0.191 0.000 1.142 145 D CA 0.729 54.851 54.000 0.202 0.000 0.755 145 D CB -0.583 40.312 40.800 0.159 0.000 1.014 145 D HN 0.318 nan 8.370 nan 0.000 0.420 146 V N 1.366 121.317 119.914 0.063 0.000 2.919 146 V HA 0.321 4.441 4.120 -0.000 0.000 0.316 146 V C 1.259 177.132 176.094 -0.368 0.000 1.077 146 V CA -1.018 61.222 62.300 -0.099 0.000 0.977 146 V CB 2.371 34.121 31.823 -0.123 0.000 1.039 146 V HN 0.130 nan 8.190 nan 0.000 0.441 147 L N 2.391 123.345 121.223 -0.450 0.000 2.127 147 L HA 0.173 4.513 4.340 -0.000 0.000 0.203 147 L C 1.427 178.042 176.870 -0.425 0.000 1.080 147 L CA 1.408 55.877 54.840 -0.618 0.000 0.768 147 L CB -0.179 41.600 42.059 -0.465 0.000 0.924 147 L HN 0.775 nan 8.230 nan 0.000 0.444 148 I N -0.360 119.988 120.570 -0.370 0.000 5.740 148 I HA -0.286 3.884 4.170 -0.000 0.000 0.126 148 I C 0.825 176.754 176.117 -0.313 0.000 1.816 148 I CA 0.426 61.475 61.300 -0.417 0.000 2.039 148 I CB -2.575 35.186 38.000 -0.398 0.000 3.384 148 I HN 0.260 nan 8.210 nan 0.000 0.170 149 I N 2.111 122.529 120.570 -0.253 0.000 2.932 149 I HA 0.107 4.277 4.170 -0.000 0.000 0.295 149 I C 1.203 177.236 176.117 -0.140 0.000 1.227 149 I CA 1.314 62.506 61.300 -0.180 0.000 1.429 149 I CB 0.956 38.870 38.000 -0.143 0.000 1.339 149 I HN 0.516 nan 8.210 nan 0.000 0.589 150 T N 2.158 116.653 114.554 -0.098 0.000 2.742 150 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 150 T C 0.603 175.282 174.700 -0.035 0.000 1.025 150 T CA -0.205 61.864 62.100 -0.052 0.000 1.020 150 T CB 1.282 70.140 68.868 -0.018 0.000 1.317 150 T HN 0.620 nan 8.240 nan 0.000 0.538 151 G N -1.020 107.772 108.800 -0.013 0.000 2.939 151 G HA2 0.309 4.269 3.960 -0.000 0.000 0.210 151 G HA3 0.309 4.269 3.960 -0.000 0.000 0.210 151 G C 0.896 175.791 174.900 -0.008 0.000 1.160 151 G CA 0.498 45.593 45.100 -0.008 0.000 0.770 151 G HN 0.728 nan 8.290 nan 0.000 0.543 152 E N -1.752 118.442 120.200 -0.010 0.000 3.566 152 E HA 0.230 4.580 4.350 -0.000 0.000 0.241 152 E C 0.158 176.746 176.600 -0.020 0.000 1.208 152 E CA -0.339 56.056 56.400 -0.009 0.000 1.773 152 E CB 0.035 29.737 29.700 0.003 0.000 1.818 152 E HN 0.304 nan 8.360 nan 0.000 0.865 153 L N 1.970 123.188 121.223 -0.009 0.000 0.626 153 L HA -0.119 4.221 4.340 -0.000 0.000 0.357 153 L C -1.612 175.260 176.870 0.004 0.000 1.004 153 L CA 1.367 56.198 54.840 -0.015 0.000 1.223 153 L CB -0.512 41.497 42.059 -0.084 0.000 0.120 153 L HN 0.441 nan 8.230 nan 0.000 0.114 154 D N 2.730 123.153 120.400 0.039 0.000 2.575 154 D HA 0.491 5.131 4.640 -0.000 0.000 0.236 154 D C 0.401 176.778 176.300 0.127 0.000 1.075 154 D CA -0.480 53.559 54.000 0.065 0.000 0.860 154 D CB 1.095 41.928 40.800 0.055 0.000 1.475 154 D HN 0.516 nan 8.370 nan 0.000 0.474 155 E N 0.917 121.208 120.200 0.152 0.000 2.219 155 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 155 E C 1.114 177.810 176.600 0.160 0.000 0.998 155 E CA 0.915 57.447 56.400 0.220 0.000 0.818 155 E CB -0.132 29.657 29.700 0.148 0.000 0.741 155 E HN 0.598 nan 8.360 nan 0.000 0.477 156 N N 0.238 119.002 118.700 0.106 0.000 2.120 156 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 156 N C 1.672 177.240 175.510 0.096 0.000 1.024 156 N CA 0.660 53.755 53.050 0.075 0.000 0.852 156 N CB -0.054 38.463 38.487 0.050 0.000 1.003 156 N HN 0.071 nan 8.380 nan 0.000 0.424 157 L N -0.492 120.806 121.223 0.126 0.000 2.209 157 L HA 0.172 4.512 4.340 -0.000 0.000 0.207 157 L C 1.672 178.675 176.870 0.223 0.000 1.094 157 L CA 1.234 56.163 54.840 0.149 0.000 0.790 157 L CB -0.829 41.317 42.059 0.145 0.000 0.932 157 L HN 0.251 nan 8.230 nan 0.000 0.447 158 F N -0.972 118.997 119.950 0.033 0.000 2.102 158 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 158 F C 2.067 177.882 175.800 0.025 0.000 1.105 158 F CA 0.721 58.735 58.000 0.024 0.000 1.239 158 F CB 0.184 39.195 39.000 0.018 0.000 0.991 158 F HN 0.141 nan 8.300 nan 0.000 0.474 159 L N 1.011 122.280 121.223 0.076 0.000 2.127 159 L HA -0.090 4.250 4.340 -0.000 0.000 0.211 159 L C 1.426 178.302 176.870 0.008 0.000 1.089 159 L CA 1.236 56.043 54.840 -0.055 0.000 0.757 159 L CB -1.425 40.618 42.059 -0.026 0.000 0.899 159 L HN 0.081 nan 8.230 nan 0.000 0.434 160 A N -1.646 121.219 122.820 0.075 0.000 2.388 160 A HA 0.511 4.831 4.320 -0.000 0.000 0.257 160 A C 1.364 179.011 177.584 0.106 0.000 1.095 160 A CA 0.174 52.260 52.037 0.081 0.000 0.791 160 A CB 0.059 19.116 19.000 0.094 0.000 1.029 160 A HN 0.750 nan 8.150 nan 0.000 0.489 161 A N 0.973 123.845 122.820 0.086 0.000 3.132 161 A HA -0.213 4.107 4.320 -0.000 0.000 0.266 161 A C 1.822 179.463 177.584 0.095 0.000 1.216 161 A CA 1.568 53.660 52.037 0.092 0.000 0.985 161 A CB -1.627 17.433 19.000 0.099 0.000 1.102 161 A HN 0.966 nan 8.150 nan 0.000 0.833 162 R N 0.307 120.846 120.500 0.064 0.000 2.189 162 R HA -0.053 4.287 4.340 -0.000 0.000 0.218 162 R C 1.605 177.915 176.300 0.016 0.000 1.074 162 R CA 1.555 57.661 56.100 0.011 0.000 0.991 162 R CB -0.311 29.903 30.300 -0.143 0.000 0.883 162 R HN 0.785 nan 8.270 nan 0.000 0.457 163 N N -0.019 118.700 118.700 0.031 0.000 2.414 163 N HA 0.048 4.788 4.740 -0.000 0.000 0.177 163 N C 0.419 175.974 175.510 0.074 0.000 1.062 163 N CA -0.086 52.988 53.050 0.040 0.000 0.890 163 N CB 0.464 38.966 38.487 0.025 0.000 1.070 163 N HN 0.061 nan 8.380 nan 0.000 0.454 164 L N 0.388 121.662 121.223 0.084 0.000 2.476 164 L HA 0.010 4.350 4.340 -0.000 0.000 0.264 164 L C 1.610 178.576 176.870 0.160 0.000 1.224 164 L CA 0.113 55.020 54.840 0.112 0.000 0.821 164 L CB 0.575 42.692 42.059 0.097 0.000 1.101 164 L HN 0.238 nan 8.230 nan 0.000 0.488 165 H N 0.100 119.222 119.070 0.086 0.000 2.373 165 H HA 0.109 4.665 4.556 -0.000 0.000 0.290 165 H C 0.788 176.221 175.328 0.174 0.000 0.989 165 H CA 0.158 56.273 56.048 0.111 0.000 1.250 165 H CB 0.488 30.293 29.762 0.073 0.000 1.477 165 H HN 0.277 nan 8.280 nan 0.000 0.551 166 K N 1.676 122.177 120.400 0.169 0.000 2.942 166 K HA 0.104 4.424 4.320 -0.000 0.000 0.249 166 K C -0.451 176.226 176.600 0.128 0.000 0.911 166 K CA 0.272 56.656 56.287 0.163 0.000 1.100 166 K CB -0.871 31.733 32.500 0.174 0.000 0.952 166 K HN 0.196 nan 8.250 nan 0.000 0.467 167 V N -0.430 119.527 119.914 0.071 0.000 3.036 167 V HA 0.309 4.429 4.120 -0.000 0.000 0.280 167 V C -2.327 173.724 176.094 -0.072 0.000 1.497 167 V CA -0.923 61.344 62.300 -0.054 0.000 0.982 167 V CB 2.580 34.392 31.823 -0.018 0.000 1.171 167 V HN 0.161 nan 8.190 nan 0.000 0.444 168 D N 4.234 124.506 120.400 -0.214 0.000 2.337 168 D HA 0.308 4.948 4.640 -0.000 0.000 0.238 168 D C -0.350 175.845 176.300 -0.175 0.000 1.331 168 D CA 0.041 53.966 54.000 -0.125 0.000 0.967 168 D CB 1.639 42.366 40.800 -0.121 0.000 1.382 168 D HN 1.014 nan 8.370 nan 0.000 0.549 169 V N 1.980 121.838 119.914 -0.094 0.000 2.458 169 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 169 V C 0.403 176.333 176.094 -0.274 0.000 1.009 169 V CA -0.001 62.207 62.300 -0.153 0.000 1.091 169 V CB -0.035 31.758 31.823 -0.050 0.000 0.960 169 V HN 0.307 nan 8.190 nan 0.000 0.476 170 R N 2.720 123.075 120.500 -0.243 0.000 2.905 170 R HA 0.615 4.955 4.340 -0.000 0.000 0.260 170 R C -0.926 175.267 176.300 -0.179 0.000 1.086 170 R CA -0.831 55.124 56.100 -0.241 0.000 0.978 170 R CB 1.432 31.625 30.300 -0.179 0.000 1.215 170 R HN 0.868 nan 8.270 nan 0.000 0.480 171 D N -0.495 119.818 120.400 -0.146 0.000 2.294 171 D HA 0.377 5.017 4.640 -0.000 0.000 0.250 171 D C 0.611 176.872 176.300 -0.064 0.000 1.058 171 D CA -0.084 53.859 54.000 -0.095 0.000 0.950 171 D CB 1.682 42.435 40.800 -0.079 0.000 1.158 171 D HN 0.493 nan 8.370 nan 0.000 0.453 172 A N 1.369 124.164 122.820 -0.042 0.000 1.858 172 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 172 A C 2.143 179.722 177.584 -0.008 0.000 1.190 172 A CA 2.624 54.648 52.037 -0.023 0.000 0.617 172 A CB -1.618 17.377 19.000 -0.009 0.000 0.827 172 A HN 0.778 nan 8.150 nan 0.000 0.443 173 T N -1.857 112.695 114.554 -0.003 0.000 2.635 173 T HA -0.057 4.293 4.350 -0.000 0.000 0.267 173 T C 1.530 176.243 174.700 0.021 0.000 1.040 173 T CA 1.579 63.686 62.100 0.012 0.000 1.156 173 T CB -1.132 67.742 68.868 0.010 0.000 0.863 173 T HN 0.665 nan 8.240 nan 0.000 0.430 174 G N 1.662 110.464 108.800 0.004 0.000 3.397 174 G HA2 0.390 4.350 3.960 -0.000 0.000 0.248 174 G HA3 0.390 4.350 3.960 -0.000 0.000 0.248 174 G C 0.172 175.079 174.900 0.012 0.000 1.284 174 G CA -0.596 44.512 45.100 0.012 0.000 1.570 174 G HN 0.785 nan 8.290 nan 0.000 0.587 175 I N -0.127 120.457 120.570 0.023 0.000 2.588 175 I HA 0.144 4.314 4.170 -0.000 0.000 0.283 175 I C -0.691 175.446 176.117 0.032 0.000 1.119 175 I CA -0.471 60.834 61.300 0.009 0.000 1.419 175 I CB 1.015 39.019 38.000 0.006 0.000 1.394 175 I HN -0.015 nan 8.210 nan 0.000 0.562 176 D N 8.709 129.099 120.400 -0.017 0.000 2.303 176 D HA 0.306 4.946 4.640 -0.000 0.000 0.236 176 D C -2.085 174.127 176.300 -0.146 0.000 1.068 176 D CA -1.991 51.959 54.000 -0.083 0.000 0.830 176 D CB 2.255 43.008 40.800 -0.078 0.000 1.109 176 D HN 0.288 nan 8.370 nan 0.000 0.496 177 P HA -0.171 nan 4.420 nan 0.000 0.211 177 P C 1.590 178.787 177.300 -0.172 0.000 1.179 177 P CA 0.525 63.540 63.100 -0.141 0.000 0.910 177 P CB 0.256 31.931 31.700 -0.043 0.000 0.785 178 V N -0.547 119.166 119.914 -0.334 0.000 2.469 178 V HA -0.227 3.893 4.120 -0.000 0.000 0.251 178 V C 2.156 178.211 176.094 -0.064 0.000 1.064 178 V CA 2.402 64.598 62.300 -0.172 0.000 1.066 178 V CB -1.258 30.454 31.823 -0.184 0.000 0.667 178 V HN 0.076 nan 8.190 nan 0.000 0.461 179 S N -0.295 115.370 115.700 -0.058 0.000 2.399 179 S HA -0.066 4.404 4.470 -0.000 0.000 0.231 179 S C 1.725 176.431 174.600 0.176 0.000 1.022 179 S CA 1.605 59.891 58.200 0.142 0.000 0.983 179 S CB -0.283 62.997 63.200 0.133 0.000 0.803 179 S HN 0.586 nan 8.310 nan 0.000 0.480 180 L N 0.825 122.078 121.223 0.051 0.000 1.994 180 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 180 L C 2.313 179.227 176.870 0.074 0.000 1.071 180 L CA 1.423 56.291 54.840 0.047 0.000 0.745 180 L CB -0.480 41.586 42.059 0.012 0.000 0.892 180 L HN 0.332 nan 8.230 nan 0.000 0.431 181 I N -0.225 120.380 120.570 0.058 0.000 2.454 181 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 181 I C 1.495 177.644 176.117 0.053 0.000 1.156 181 I CA 0.259 61.592 61.300 0.054 0.000 1.433 181 I CB 0.045 38.085 38.000 0.066 0.000 1.082 181 I HN 0.187 nan 8.210 nan 0.000 0.432 182 A N 0.008 122.875 122.820 0.077 0.000 2.272 182 A HA 0.466 4.786 4.320 -0.000 0.000 0.275 182 A C -0.212 177.477 177.584 0.175 0.000 1.096 182 A CA -0.317 51.727 52.037 0.012 0.000 0.822 182 A CB -0.047 18.887 19.000 -0.110 0.000 1.088 182 A HN 0.357 nan 8.150 nan 0.000 0.495 183 F N -1.350 118.585 119.950 -0.025 0.000 2.122 183 F HA -0.199 4.328 4.527 -0.000 0.000 0.483 183 F C 0.917 176.701 175.800 -0.027 0.000 1.256 183 F CA 0.793 58.773 58.000 -0.033 0.000 1.544 183 F CB -0.669 38.297 39.000 -0.056 0.000 2.639 183 F HN 0.833 nan 8.300 nan 0.000 0.704 184 D N 1.401 121.892 120.400 0.152 0.000 2.103 184 D HA -0.127 4.513 4.640 -0.000 0.000 0.190 184 D C 0.855 177.193 176.300 0.064 0.000 0.997 184 D CA 1.972 56.019 54.000 0.079 0.000 0.833 184 D CB 0.143 40.980 40.800 0.062 0.000 0.961 184 D HN 0.429 nan 8.370 nan 0.000 0.447 185 K N -1.075 119.362 120.400 0.062 0.000 2.283 185 K HA 0.565 4.885 4.320 -0.000 0.000 0.257 185 K C -1.266 175.315 176.600 -0.032 0.000 1.066 185 K CA -0.763 55.531 56.287 0.011 0.000 0.891 185 K CB 3.257 35.751 32.500 -0.010 0.000 1.438 185 K HN -0.141 nan 8.250 nan 0.000 0.464 186 V N 1.051 120.923 119.914 -0.070 0.000 3.007 186 V HA 0.296 4.416 4.120 -0.000 0.000 0.311 186 V C -0.080 175.927 176.094 -0.145 0.000 1.120 186 V CA -0.537 61.684 62.300 -0.131 0.000 0.980 186 V CB 2.026 33.782 31.823 -0.111 0.000 1.033 186 V HN 0.597 nan 8.190 nan 0.000 0.429 187 V N 4.636 124.422 119.914 -0.213 0.000 2.465 187 V HA 0.298 4.418 4.120 -0.000 0.000 0.230 187 V C 1.028 177.023 176.094 -0.166 0.000 1.084 187 V CA 1.021 63.183 62.300 -0.230 0.000 1.092 187 V CB -0.335 31.223 31.823 -0.442 0.000 0.730 187 V HN 1.226 nan 8.190 nan 0.000 0.491 188 M N 1.421 120.916 119.600 -0.175 0.000 4.043 188 M HA -0.158 4.322 4.480 -0.000 0.000 0.157 188 M C 0.308 176.565 176.300 -0.073 0.000 1.531 188 M CA 0.525 55.761 55.300 -0.107 0.000 1.096 188 M CB -0.788 31.766 32.600 -0.076 0.000 1.346 188 M HN 0.768 nan 8.290 nan 0.000 0.195 189 T N 2.742 117.272 114.554 -0.040 0.000 2.652 189 T HA 0.584 4.934 4.350 -0.000 0.000 0.345 189 T C 1.195 175.884 174.700 -0.018 0.000 1.051 189 T CA 0.176 62.275 62.100 -0.002 0.000 1.021 189 T CB 0.655 69.539 68.868 0.027 0.000 1.141 189 T HN 1.246 nan 8.240 nan 0.000 0.518 190 A N -0.449 122.366 122.820 -0.008 0.000 2.016 190 A HA 0.029 4.349 4.320 -0.000 0.000 0.217 190 A C 2.192 179.768 177.584 -0.014 0.000 1.162 190 A CA 1.441 53.466 52.037 -0.021 0.000 0.662 190 A CB -0.934 18.057 19.000 -0.014 0.000 0.812 190 A HN 0.990 nan 8.150 nan 0.000 0.450 191 D N 0.251 120.650 120.400 -0.003 0.000 2.149 191 D HA -0.015 4.625 4.640 -0.000 0.000 0.206 191 D C 2.111 178.415 176.300 0.006 0.000 0.967 191 D CA 1.184 55.186 54.000 0.003 0.000 0.848 191 D CB -0.122 40.682 40.800 0.006 0.000 0.998 191 D HN 0.256 nan 8.370 nan 0.000 0.474 192 A N 0.971 123.792 122.820 0.001 0.000 1.903 192 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 192 A C 2.635 180.234 177.584 0.025 0.000 1.191 192 A CA 2.105 54.144 52.037 0.003 0.000 0.638 192 A CB -1.014 17.978 19.000 -0.014 0.000 0.823 192 A HN 0.254 nan 8.150 nan 0.000 0.451 193 V N 0.355 120.279 119.914 0.017 0.000 2.343 193 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 193 V C 2.528 178.669 176.094 0.078 0.000 1.051 193 V CA 2.337 64.665 62.300 0.046 0.000 1.036 193 V CB -0.725 31.058 31.823 -0.066 0.000 0.654 193 V HN 0.696 nan 8.190 nan 0.000 0.451 194 K N -0.101 120.321 120.400 0.037 0.000 2.103 194 K HA -0.246 4.074 4.320 -0.000 0.000 0.207 194 K C 2.215 178.843 176.600 0.047 0.000 1.048 194 K CA 1.836 58.147 56.287 0.039 0.000 0.930 194 K CB -0.085 32.427 32.500 0.019 0.000 0.716 194 K HN 0.577 nan 8.250 nan 0.000 0.444 195 Q N 0.013 119.837 119.800 0.039 0.000 2.083 195 Q HA -0.086 4.254 4.340 -0.000 0.000 0.198 195 Q C 2.128 178.151 176.000 0.039 0.000 0.969 195 Q CA 1.312 57.134 55.803 0.031 0.000 0.838 195 Q CB 0.055 28.805 28.738 0.020 0.000 0.900 195 Q HN 0.125 nan 8.270 nan 0.000 0.436 196 V N 1.296 121.247 119.914 0.061 0.000 2.469 196 V HA -0.267 3.853 4.120 -0.000 0.000 0.251 196 V C 2.034 178.153 176.094 0.042 0.000 1.064 196 V CA 1.938 64.272 62.300 0.057 0.000 1.066 196 V CB -0.532 31.369 31.823 0.129 0.000 0.667 196 V HN 0.328 nan 8.190 nan 0.000 0.461 197 E N 0.422 120.679 120.200 0.095 0.000 2.058 197 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 197 E C 2.302 178.915 176.600 0.021 0.000 0.997 197 E CA 1.641 58.090 56.400 0.082 0.000 0.801 197 E CB -0.104 29.658 29.700 0.102 0.000 0.746 197 E HN 0.683 nan 8.360 nan 0.000 0.450 198 E N -0.064 120.149 120.200 0.021 0.000 2.072 198 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 198 E C 2.096 178.694 176.600 -0.005 0.000 0.985 198 E CA 0.929 57.334 56.400 0.009 0.000 0.801 198 E CB -0.461 29.247 29.700 0.013 0.000 0.750 198 E HN 0.287 nan 8.360 nan 0.000 0.452 199 M N 0.397 119.993 119.600 -0.007 0.000 2.255 199 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 199 M C 0.401 176.672 176.300 -0.047 0.000 1.071 199 M CA 1.166 56.455 55.300 -0.019 0.000 1.074 199 M CB 0.080 32.665 32.600 -0.025 0.000 1.384 199 M HN -0.076 nan 8.290 nan 0.000 0.415 200 L N -1.609 119.574 121.223 -0.066 0.000 2.271 200 L HA 0.770 5.110 4.340 -0.000 0.000 0.265 200 L C 0.567 177.403 176.870 -0.057 0.000 1.013 200 L CA -0.101 54.685 54.840 -0.088 0.000 0.820 200 L CB 0.342 42.309 42.059 -0.152 0.000 1.352 200 L HN 0.291 nan 8.230 nan 0.000 0.443 201 A N 0.000 122.787 122.820 -0.056 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.016 52.037 -0.035 0.000 0.836 201 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486