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 2b8j_1_A DATA FIRST_RESID 2 DATA SEQUENCE SPSPLNPGTN VARLAEQAPI HWVSVAQIEN SLAGRPPMAV GFDIDDTVLF DATA SEQUENCE SSPGFWRGKK TFSPESEDYL KNPVFWEKMN NGWDEFSIPK EVARQLIDMH DATA SEQUENCE VRRGDAIFFV TGRSPTKTET VSKTLADNFH IPATNMNPVI FAGDKPGQNT DATA SEQUENCE KSQWLQDKNI RIFYGDSDND ITAARDVGAR GIRILRASNS TYKPLPQAGA DATA SEQUENCE FGEEVIVNSE Y VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.604 174.600 0.006 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.205 63.200 0.008 0.000 0.593 3 P HA 0.710 nan 4.420 nan 0.000 0.274 3 P C -0.422 176.881 177.300 0.004 0.000 1.231 3 P CA -0.293 62.809 63.100 0.005 0.000 0.790 3 P CB 1.006 32.709 31.700 0.005 0.000 0.951 4 S N 0.270 115.972 115.700 0.004 0.000 2.651 4 S HA 0.697 5.167 4.470 -0.001 0.000 0.279 4 S C -2.950 171.651 174.600 0.003 0.000 1.148 4 S CA -1.223 56.979 58.200 0.003 0.000 0.837 4 S CB 0.268 63.470 63.200 0.004 0.000 1.138 4 S HN 0.314 nan 8.310 nan 0.000 0.478 5 P HA 0.270 nan 4.420 nan 0.000 0.268 5 P C 0.716 178.017 177.300 0.001 0.000 1.205 5 P CA -0.580 62.522 63.100 0.002 0.000 0.771 5 P CB 0.325 32.026 31.700 0.002 0.000 0.858 6 L N 1.804 123.028 121.223 0.001 0.000 2.012 6 L HA -0.096 4.244 4.340 -0.001 0.000 0.210 6 L C 0.533 177.403 176.870 0.000 0.000 1.073 6 L CA 1.867 56.707 54.840 0.001 0.000 0.748 6 L CB -0.358 41.701 42.059 0.000 0.000 0.891 6 L HN 0.402 nan 8.230 nan 0.000 0.431 7 N N -0.288 118.413 118.700 0.000 0.000 2.804 7 N HA 0.246 4.986 4.740 -0.001 0.000 0.251 7 N C -1.743 173.768 175.510 0.000 0.000 1.250 7 N CA -0.643 52.407 53.050 -0.000 0.000 0.820 7 N CB 1.079 39.566 38.487 -0.000 0.000 1.156 7 N HN 0.211 nan 8.380 nan 0.000 0.512 8 P HA 0.026 nan 4.420 nan 0.000 0.221 8 P C 0.824 178.125 177.300 0.001 0.000 1.150 8 P CA 0.754 63.855 63.100 0.001 0.000 0.800 8 P CB 0.624 32.325 31.700 0.002 0.000 0.787 9 G N -0.843 107.958 108.800 0.001 0.000 2.752 9 G HA2 -0.081 3.879 3.960 -0.001 0.000 0.234 9 G HA3 -0.081 3.879 3.960 -0.001 0.000 0.234 9 G C -0.470 174.431 174.900 0.001 0.000 1.367 9 G CA -0.022 45.078 45.100 0.000 0.000 0.879 9 G HN 0.634 nan 8.290 nan 0.000 0.563 10 T N -1.129 113.426 114.554 0.001 0.000 2.661 10 T HA 0.637 4.986 4.350 -0.001 0.000 0.305 10 T C -0.761 173.940 174.700 0.002 0.000 1.441 10 T CA 0.645 62.746 62.100 0.002 0.000 0.999 10 T CB 1.348 70.217 68.868 0.001 0.000 1.650 10 T HN 2.094 nan 8.240 nan 0.000 0.489 11 N N -0.926 117.775 118.700 0.002 0.000 2.853 11 N HA 0.474 5.214 4.740 -0.001 0.000 0.258 11 N C 0.017 175.529 175.510 0.003 0.000 1.444 11 N CA -0.554 52.498 53.050 0.002 0.000 0.837 11 N CB 1.082 39.571 38.487 0.003 0.000 1.489 11 N HN 0.313 nan 8.380 nan 0.000 0.529 12 V N -0.442 119.474 119.914 0.002 0.000 3.129 12 V HA 0.197 4.317 4.120 -0.001 0.000 0.259 12 V C 1.881 177.978 176.094 0.004 0.000 1.116 12 V CA 1.632 63.933 62.300 0.002 0.000 1.127 12 V CB -1.085 30.739 31.823 0.002 0.000 0.742 12 V HN 0.827 nan 8.190 nan 0.000 0.474 13 A N 0.228 123.051 122.820 0.005 0.000 1.873 13 A HA -0.218 4.102 4.320 -0.001 0.000 0.215 13 A C 2.277 179.866 177.584 0.008 0.000 1.186 13 A CA 1.959 54.000 52.037 0.006 0.000 0.616 13 A CB -0.566 18.437 19.000 0.006 0.000 0.823 13 A HN 0.509 nan 8.150 nan 0.000 0.442 14 R N -0.526 119.979 120.500 0.008 0.000 2.096 14 R HA 0.005 4.344 4.340 -0.001 0.000 0.235 14 R C 2.037 178.342 176.300 0.009 0.000 1.127 14 R CA 1.258 57.364 56.100 0.009 0.000 0.968 14 R CB -0.431 29.873 30.300 0.007 0.000 0.861 14 R HN 0.556 nan 8.270 nan 0.000 0.440 15 L N -0.722 120.504 121.223 0.006 0.000 2.046 15 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 15 L C 2.242 179.115 176.870 0.005 0.000 1.077 15 L CA 1.425 56.268 54.840 0.004 0.000 0.747 15 L CB -0.371 41.688 42.059 0.001 0.000 0.896 15 L HN 0.283 nan 8.230 nan 0.000 0.432 16 A N -1.075 121.749 122.820 0.007 0.000 2.218 16 A HA -0.028 4.292 4.320 -0.001 0.000 0.209 16 A C 1.005 178.599 177.584 0.016 0.000 1.168 16 A CA -0.193 51.850 52.037 0.009 0.000 0.804 16 A CB -0.310 18.694 19.000 0.008 0.000 0.834 16 A HN 0.369 nan 8.150 nan 0.000 0.482 17 E N 1.022 121.234 120.200 0.019 0.000 2.384 17 E HA 0.127 4.476 4.350 -0.001 0.000 0.266 17 E C -0.684 175.940 176.600 0.041 0.000 1.012 17 E CA 0.063 56.479 56.400 0.026 0.000 0.901 17 E CB 0.304 30.017 29.700 0.023 0.000 0.967 17 E HN 0.282 nan 8.360 nan 0.000 0.435 18 Q N 1.692 121.523 119.800 0.052 0.000 2.353 18 Q HA 0.446 4.785 4.340 -0.001 0.000 0.268 18 Q C -0.919 175.132 176.000 0.085 0.000 1.045 18 Q CA -0.741 55.113 55.803 0.086 0.000 0.811 18 Q CB 2.077 30.873 28.738 0.096 0.000 1.305 18 Q HN 0.638 nan 8.270 nan 0.000 0.447 19 A N 3.767 126.655 122.820 0.112 0.000 2.388 19 A HA 0.476 4.796 4.320 -0.001 0.000 0.257 19 A C -1.865 175.760 177.584 0.067 0.000 1.095 19 A CA -1.017 51.063 52.037 0.073 0.000 0.791 19 A CB -0.213 18.826 19.000 0.065 0.000 1.029 19 A HN 0.430 nan 8.150 nan 0.000 0.489 20 P HA 0.306 nan 4.420 nan 0.000 0.252 20 P C -0.945 176.316 177.300 -0.066 0.000 1.727 20 P CA 0.478 63.573 63.100 -0.008 0.000 1.134 20 P CB -0.307 31.382 31.700 -0.018 0.000 1.876 21 I N 2.362 122.867 120.570 -0.108 0.000 2.441 21 I HA 0.197 4.367 4.170 -0.001 0.000 0.295 21 I C 0.981 176.957 176.117 -0.234 0.000 0.994 21 I CA -1.066 60.046 61.300 -0.313 0.000 1.144 21 I CB 1.475 39.038 38.000 -0.728 0.000 1.314 21 I HN 0.224 nan 8.210 nan 0.000 0.445 22 H N 5.876 124.782 119.070 -0.274 0.000 3.198 22 H HA 0.096 4.651 4.556 -0.003 0.000 0.255 22 H C -1.108 174.128 175.328 -0.153 0.000 1.729 22 H CA -0.399 55.566 56.048 -0.138 0.000 1.495 22 H CB -0.272 29.423 29.762 -0.112 0.000 1.807 22 H HN 0.399 nan 8.280 nan 0.000 0.554 23 W N 3.832 125.220 121.300 0.148 0.000 2.238 23 W HA 0.293 4.957 4.660 0.006 0.000 0.321 23 W C 0.220 176.796 176.519 0.096 0.000 1.293 23 W CA -0.384 57.016 57.345 0.091 0.000 1.204 23 W CB 0.829 30.323 29.460 0.058 0.000 1.167 23 W HN 0.229 nan 8.180 nan 0.000 0.553 24 V N 0.599 120.711 119.914 0.329 0.000 3.102 24 V HA 0.797 4.917 4.120 -0.001 0.000 0.312 24 V C -0.150 176.046 176.094 0.172 0.000 1.135 24 V CA -1.131 61.294 62.300 0.208 0.000 1.022 24 V CB 1.389 33.290 31.823 0.130 0.000 1.056 24 V HN 0.509 nan 8.190 nan 0.000 0.436 25 S N 0.910 116.679 115.700 0.114 0.000 2.690 25 S HA 0.591 5.061 4.470 -0.001 0.000 0.291 25 S C 0.830 175.466 174.600 0.060 0.000 1.138 25 S CA -0.082 58.163 58.200 0.075 0.000 1.013 25 S CB 1.477 64.708 63.200 0.051 0.000 1.053 25 S HN 1.002 nan 8.310 nan 0.000 0.539 26 V N 1.531 121.465 119.914 0.034 0.000 2.332 26 V HA -0.182 3.937 4.120 -0.001 0.000 0.248 26 V C 3.006 179.106 176.094 0.010 0.000 1.055 26 V CA 2.480 64.789 62.300 0.015 0.000 1.038 26 V CB -1.758 30.059 31.823 -0.010 0.000 0.651 26 V HN 1.018 nan 8.190 nan 0.000 0.450 27 A N -0.759 122.068 122.820 0.013 0.000 1.908 27 A HA -0.328 3.992 4.320 -0.001 0.000 0.218 27 A C 2.178 179.774 177.584 0.020 0.000 1.181 27 A CA 2.209 54.253 52.037 0.011 0.000 0.627 27 A CB -0.527 18.481 19.000 0.014 0.000 0.818 27 A HN 0.644 nan 8.150 nan 0.000 0.445 28 Q N -0.623 119.198 119.800 0.035 0.000 2.124 28 Q HA -0.081 4.259 4.340 -0.001 0.000 0.202 28 Q C 2.045 178.071 176.000 0.043 0.000 0.977 28 Q CA 1.476 57.306 55.803 0.045 0.000 0.850 28 Q CB -0.309 28.468 28.738 0.065 0.000 0.901 28 Q HN 0.759 nan 8.270 nan 0.000 0.429 29 I N 0.578 121.177 120.570 0.048 0.000 2.179 29 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 29 I C 2.482 178.614 176.117 0.026 0.000 1.088 29 I CA 1.271 62.604 61.300 0.054 0.000 1.357 29 I CB -0.313 37.745 38.000 0.097 0.000 1.051 29 I HN 0.295 nan 8.210 nan 0.000 0.409 30 E N 1.368 121.566 120.200 -0.004 0.000 2.085 30 E HA -0.299 4.051 4.350 -0.001 0.000 0.194 30 E C 2.084 178.682 176.600 -0.003 0.000 0.994 30 E CA 1.534 57.916 56.400 -0.029 0.000 0.801 30 E CB -0.169 29.505 29.700 -0.043 0.000 0.743 30 E HN 0.408 nan 8.360 nan 0.000 0.453 31 N N 0.225 118.929 118.700 0.008 0.000 2.120 31 N HA -0.178 4.562 4.740 -0.001 0.000 0.188 31 N C 1.941 177.463 175.510 0.020 0.000 1.024 31 N CA 1.829 54.887 53.050 0.015 0.000 0.852 31 N CB -0.138 38.361 38.487 0.019 0.000 1.003 31 N HN 0.221 nan 8.380 nan 0.000 0.424 32 S N 0.271 115.987 115.700 0.025 0.000 2.447 32 S HA -0.021 4.449 4.470 -0.001 0.000 0.233 32 S C 1.921 176.536 174.600 0.025 0.000 1.006 32 S CA 0.508 58.724 58.200 0.027 0.000 0.957 32 S CB -0.307 62.912 63.200 0.032 0.000 0.773 32 S HN 0.362 nan 8.310 nan 0.000 0.507 33 L N 1.029 122.267 121.223 0.025 0.000 2.607 33 L HA 0.416 4.756 4.340 -0.001 0.000 0.228 33 L C 1.171 178.055 176.870 0.023 0.000 1.123 33 L CA -0.167 54.691 54.840 0.029 0.000 0.890 33 L CB -0.440 41.644 42.059 0.042 0.000 1.103 33 L HN 0.300 nan 8.230 nan 0.000 0.468 34 A N 0.314 123.145 122.820 0.018 0.000 2.520 34 A HA 0.421 4.741 4.320 -0.001 0.000 0.245 34 A C 1.393 178.987 177.584 0.017 0.000 1.072 34 A CA 0.848 52.894 52.037 0.015 0.000 0.761 34 A CB -0.053 18.954 19.000 0.012 0.000 1.004 34 A HN 0.554 nan 8.150 nan 0.000 0.499 35 G N 2.122 110.932 108.800 0.017 0.000 2.258 35 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.233 35 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.233 35 G C 0.444 175.356 174.900 0.021 0.000 1.006 35 G CA 0.260 45.370 45.100 0.017 0.000 0.620 35 G HN 0.911 nan 8.290 nan 0.000 0.511 36 R N 2.105 122.620 120.500 0.025 0.000 2.347 36 R HA 0.426 4.766 4.340 -0.001 0.000 0.304 36 R C -1.881 174.440 176.300 0.035 0.000 1.072 36 R CA -1.057 55.060 56.100 0.029 0.000 0.980 36 R CB 0.690 31.010 30.300 0.033 0.000 0.986 36 R HN 0.278 nan 8.270 nan 0.000 0.448 37 P HA 0.151 nan 4.420 nan 0.000 0.273 37 P C -2.501 174.828 177.300 0.047 0.000 1.250 37 P CA -1.484 61.638 63.100 0.036 0.000 0.793 37 P CB -0.346 31.371 31.700 0.030 0.000 1.011 38 P HA 0.034 nan 4.420 nan 0.000 0.263 38 P C -0.124 177.216 177.300 0.065 0.000 1.175 38 P CA 0.978 64.116 63.100 0.064 0.000 0.761 38 P CB 0.012 31.746 31.700 0.057 0.000 0.794 39 M N 0.679 120.326 119.600 0.079 0.000 2.664 39 M HA 0.807 5.286 4.480 -0.001 0.000 0.279 39 M C -1.294 175.061 176.300 0.092 0.000 1.275 39 M CA -1.407 53.936 55.300 0.072 0.000 0.829 39 M CB 2.164 34.796 32.600 0.053 0.000 1.727 39 M HN 0.172 nan 8.290 nan 0.000 0.459 40 A N 1.696 124.580 122.820 0.106 0.000 2.366 40 A HA 0.668 4.987 4.320 -0.001 0.000 0.272 40 A C -0.163 177.473 177.584 0.087 0.000 1.135 40 A CA -0.429 51.719 52.037 0.185 0.000 0.804 40 A CB 0.198 19.346 19.000 0.246 0.000 1.064 40 A HN 1.276 nan 8.150 nan 0.000 0.499 41 V N 0.127 120.088 119.914 0.078 0.000 3.040 41 V HA 1.019 5.139 4.120 -0.001 0.000 0.312 41 V C 0.059 176.158 176.094 0.008 0.000 1.115 41 V CA -0.031 62.210 62.300 -0.099 0.000 0.998 41 V CB 1.657 33.217 31.823 -0.437 0.000 1.042 41 V HN 1.478 nan 8.190 nan 0.000 0.433 42 G N 1.017 109.775 108.800 -0.071 0.000 2.574 42 G HA2 0.790 4.749 3.960 -0.001 0.000 0.299 42 G HA3 0.790 4.749 3.960 -0.001 0.000 0.299 42 G C -1.929 172.759 174.900 -0.352 0.000 1.298 42 G CA -0.716 44.457 45.100 0.122 0.000 0.952 42 G HN 0.681 nan 8.290 nan 0.000 0.477 43 F N 0.154 119.951 119.950 -0.256 0.000 2.547 43 F HA 0.321 4.847 4.527 -0.002 0.000 0.316 43 F C 0.164 175.846 175.800 -0.196 0.000 1.121 43 F CA -0.742 57.027 58.000 -0.385 0.000 0.911 43 F CB 2.503 41.356 39.000 -0.244 0.000 1.179 43 F HN 0.552 nan 8.300 nan 0.000 0.443 44 D N 2.030 122.290 120.400 -0.233 0.000 2.362 44 D HA 0.148 4.787 4.640 -0.001 0.000 0.238 44 D C 0.718 177.168 176.300 0.250 0.000 1.212 44 D CA 0.444 54.531 54.000 0.143 0.000 0.902 44 D CB 0.862 41.719 40.800 0.096 0.000 1.180 44 D HN 0.480 nan 8.370 nan 0.000 0.445 45 I N -0.047 120.664 120.570 0.235 0.000 2.726 45 I HA 0.019 4.189 4.170 -0.001 0.000 0.243 45 I C 0.330 176.568 176.117 0.203 0.000 1.082 45 I CA -0.041 61.384 61.300 0.208 0.000 1.447 45 I CB -0.118 37.965 38.000 0.138 0.000 1.250 45 I HN 0.334 nan 8.210 nan 0.000 0.453 46 D N 2.761 123.287 120.400 0.211 0.000 2.401 46 D HA -0.012 4.628 4.640 -0.001 0.000 0.254 46 D C -0.155 176.258 176.300 0.189 0.000 1.192 46 D CA 0.704 54.828 54.000 0.207 0.000 0.885 46 D CB 0.787 41.694 40.800 0.180 0.000 1.147 46 D HN 0.225 nan 8.370 nan 0.000 0.478 47 D N 1.371 121.892 120.400 0.202 0.000 3.077 47 D HA -0.157 4.482 4.640 -0.001 0.000 0.217 47 D C 0.864 177.280 176.300 0.193 0.000 1.162 47 D CA 1.278 55.411 54.000 0.221 0.000 0.943 47 D CB -0.844 40.074 40.800 0.196 0.000 1.122 47 D HN 0.410 nan 8.370 nan 0.000 0.413 48 T N -1.692 112.973 114.554 0.185 0.000 3.138 48 T HA 0.122 4.472 4.350 -0.001 0.000 0.245 48 T C 1.875 176.665 174.700 0.151 0.000 0.982 48 T CA 0.973 63.169 62.100 0.159 0.000 1.134 48 T CB 0.632 69.590 68.868 0.151 0.000 1.032 48 T HN 0.155 nan 8.240 nan 0.000 0.442 49 V N -1.363 118.646 119.914 0.158 0.000 3.484 49 V HA 0.548 4.668 4.120 -0.001 0.000 0.252 49 V C 0.100 176.378 176.094 0.306 0.000 1.282 49 V CA -0.030 62.338 62.300 0.114 0.000 1.104 49 V CB -0.040 31.697 31.823 -0.143 0.000 0.868 49 V HN 0.213 nan 8.190 nan 0.000 0.457 50 L N 1.016 122.404 121.223 0.275 0.000 2.381 50 L HA 0.519 4.859 4.340 -0.001 0.000 0.274 50 L C -0.946 176.118 176.870 0.323 0.000 0.988 50 L CA -0.735 54.283 54.840 0.298 0.000 0.824 50 L CB 2.253 44.461 42.059 0.249 0.000 1.263 50 L HN 0.218 nan 8.230 nan 0.000 0.410 51 F N 2.809 122.877 119.950 0.196 0.000 2.494 51 F HA 0.090 4.617 4.527 0.001 0.000 0.351 51 F C 1.188 177.133 175.800 0.241 0.000 1.205 51 F CA -0.152 57.966 58.000 0.198 0.000 1.125 51 F CB 0.603 39.701 39.000 0.163 0.000 1.268 51 F HN 0.527 nan 8.300 nan 0.000 0.593 52 S N 0.734 116.430 115.700 -0.007 0.000 2.540 52 S HA -0.003 4.467 4.470 -0.001 0.000 0.218 52 S C 1.889 176.601 174.600 0.187 0.000 0.977 52 S CA 0.232 58.550 58.200 0.196 0.000 0.918 52 S CB 0.011 63.483 63.200 0.453 0.000 0.806 52 S HN 0.533 nan 8.310 nan 0.000 0.496 53 S N 3.665 119.189 115.700 -0.293 0.000 2.400 53 S HA -0.069 4.400 4.470 -0.001 0.000 0.234 53 S C -0.758 173.915 174.600 0.122 0.000 1.049 53 S CA 1.840 59.958 58.200 -0.137 0.000 1.039 53 S CB -1.350 61.539 63.200 -0.519 0.000 0.856 53 S HN 0.481 nan 8.310 nan 0.000 0.465 54 P HA -0.106 nan 4.420 nan 0.000 0.215 54 P C 1.686 179.032 177.300 0.077 0.000 1.157 54 P CA 1.513 64.693 63.100 0.134 0.000 0.874 54 P CB -0.415 31.380 31.700 0.158 0.000 0.790 55 G N -1.902 106.981 108.800 0.139 0.000 2.408 55 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.217 55 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.217 55 G C 1.203 176.245 174.900 0.237 0.000 1.150 55 G CA 0.322 45.499 45.100 0.128 0.000 0.776 55 G HN 0.170 nan 8.290 nan 0.000 0.542 56 F N -0.568 119.598 119.950 0.360 0.000 2.146 56 F HA 0.072 4.600 4.527 0.001 0.000 0.298 56 F C 2.433 178.289 175.800 0.093 0.000 1.096 56 F CA 0.888 59.104 58.000 0.360 0.000 1.275 56 F CB -0.351 38.845 39.000 0.328 0.000 1.008 56 F HN 0.242 nan 8.300 nan 0.000 0.480 57 W N 1.698 123.046 121.300 0.080 0.000 2.333 57 W HA -0.308 4.355 4.660 0.004 0.000 0.316 57 W C 2.603 179.002 176.519 -0.199 0.000 1.215 57 W CA 1.707 59.000 57.345 -0.086 0.000 1.278 57 W CB -0.387 29.039 29.460 -0.057 0.000 1.154 57 W HN -0.023 nan 8.180 nan 0.000 0.486 58 R N 1.000 121.302 120.500 -0.331 0.000 2.096 58 R HA -0.131 4.208 4.340 -0.001 0.000 0.240 58 R C 2.478 178.553 176.300 -0.375 0.000 1.139 58 R CA 2.704 58.465 56.100 -0.564 0.000 0.952 58 R CB -1.461 28.357 30.300 -0.804 0.000 0.854 58 R HN 0.202 nan 8.270 nan 0.000 0.436 59 G N 0.573 109.368 108.800 -0.008 0.000 2.446 59 G HA2 -0.328 3.632 3.960 -0.001 0.000 0.217 59 G HA3 -0.328 3.632 3.960 -0.001 0.000 0.217 59 G C 1.414 176.085 174.900 -0.381 0.000 1.168 59 G CA 0.965 46.248 45.100 0.306 0.000 0.771 59 G HN 0.442 nan 8.290 nan 0.000 0.551 60 K N 0.556 120.317 120.400 -1.065 0.000 2.009 60 K HA -0.116 4.204 4.320 -0.001 0.000 0.210 60 K C 2.511 178.750 176.600 -0.602 0.000 1.049 60 K CA 1.512 57.096 56.287 -1.171 0.000 0.929 60 K CB -0.235 31.674 32.500 -0.985 0.000 0.714 60 K HN 0.204 nan 8.250 nan 0.000 0.440 61 K N -0.322 119.669 120.400 -0.681 0.000 2.063 61 K HA -0.120 4.199 4.320 -0.001 0.000 0.208 61 K C 2.107 178.458 176.600 -0.416 0.000 1.048 61 K CA 2.056 57.985 56.287 -0.596 0.000 0.928 61 K CB -0.108 31.929 32.500 -0.772 0.000 0.713 61 K HN 0.259 nan 8.250 nan 0.000 0.442 62 T N 0.047 114.354 114.554 -0.412 0.000 2.809 62 T HA -0.025 4.324 4.350 -0.001 0.000 0.260 62 T C 1.439 175.842 174.700 -0.495 0.000 1.039 62 T CA 1.148 62.958 62.100 -0.484 0.000 1.141 62 T CB -0.094 68.395 68.868 -0.631 0.000 0.869 62 T HN 0.083 nan 8.240 nan 0.000 0.437 63 F N 1.301 121.188 119.950 -0.105 0.000 2.559 63 F HA 0.274 4.800 4.527 -0.001 0.000 0.286 63 F C 1.311 177.084 175.800 -0.044 0.000 1.108 63 F CA -0.151 57.826 58.000 -0.039 0.000 1.436 63 F CB 0.444 39.461 39.000 0.028 0.000 1.130 63 F HN 0.043 nan 8.300 nan 0.000 0.584 64 S N -1.213 114.526 115.700 0.066 0.000 2.564 64 S HA 0.337 4.806 4.470 -0.001 0.000 0.141 64 S C -2.503 172.070 174.600 -0.044 0.000 1.474 64 S CA -1.006 57.222 58.200 0.047 0.000 1.236 64 S CB 0.685 63.973 63.200 0.147 0.000 1.481 64 S HN -0.205 nan 8.310 nan 0.000 0.397 65 P HA -0.132 nan 4.420 nan 0.000 0.217 65 P C 0.521 177.785 177.300 -0.060 0.000 1.151 65 P CA 1.523 64.543 63.100 -0.132 0.000 0.849 65 P CB 0.014 31.643 31.700 -0.118 0.000 0.787 66 E N -1.102 119.090 120.200 -0.015 0.000 2.585 66 E HA 0.214 4.564 4.350 -0.001 0.000 0.206 66 E C 0.369 176.995 176.600 0.042 0.000 1.007 66 E CA -0.190 56.220 56.400 0.016 0.000 1.028 66 E CB 0.315 30.022 29.700 0.012 0.000 1.087 66 E HN 0.243 nan 8.360 nan 0.000 0.455 67 S N -0.576 115.161 115.700 0.062 0.000 2.800 67 S HA 0.270 4.740 4.470 -0.001 0.000 0.293 67 S C -0.241 174.452 174.600 0.156 0.000 1.209 67 S CA -0.880 57.374 58.200 0.090 0.000 0.884 67 S CB 0.995 64.239 63.200 0.073 0.000 1.244 67 S HN -0.030 nan 8.310 nan 0.000 0.540 68 E N 0.185 120.470 120.200 0.140 0.000 2.558 68 E HA 0.209 4.559 4.350 -0.001 0.000 0.205 68 E C -0.332 176.270 176.600 0.003 0.000 1.006 68 E CA -0.021 56.460 56.400 0.136 0.000 0.961 68 E CB 0.131 29.858 29.700 0.046 0.000 1.044 68 E HN 0.516 nan 8.360 nan 0.000 0.465 69 D N 0.595 121.041 120.400 0.076 0.000 2.264 69 D HA -0.153 4.486 4.640 -0.001 0.000 0.208 69 D C 1.802 178.091 176.300 -0.018 0.000 0.966 69 D CA 0.717 54.735 54.000 0.029 0.000 0.864 69 D CB -0.272 40.566 40.800 0.064 0.000 0.933 69 D HN 0.481 nan 8.370 nan 0.000 0.499 70 Y N -0.100 120.121 120.300 -0.131 0.000 2.333 70 Y HA -0.059 4.490 4.550 -0.001 0.000 0.290 70 Y C 1.815 177.465 175.900 -0.418 0.000 1.144 70 Y CA 0.699 58.611 58.100 -0.312 0.000 1.228 70 Y CB -0.801 37.401 38.460 -0.429 0.000 0.985 70 Y HN -0.092 nan 8.280 nan 0.000 0.542 71 L N 0.401 121.034 121.223 -0.983 0.000 2.549 71 L HA -0.049 4.291 4.340 -0.001 0.000 0.229 71 L C 1.171 178.131 176.870 0.150 0.000 1.158 71 L CA 0.933 55.445 54.840 -0.546 0.000 0.842 71 L CB -0.216 41.558 42.059 -0.476 0.000 0.952 71 L HN 0.173 nan 8.230 nan 0.000 0.452 72 K N -0.606 119.831 120.400 0.062 0.000 2.506 72 K HA 0.209 4.529 4.320 -0.001 0.000 0.204 72 K C -0.199 176.489 176.600 0.146 0.000 1.045 72 K CA -0.047 56.343 56.287 0.173 0.000 1.074 72 K CB 0.129 32.676 32.500 0.079 0.000 0.842 72 K HN 0.016 nan 8.250 nan 0.000 0.514 73 N N 2.408 121.160 118.700 0.086 0.000 2.424 73 N HA 0.157 4.896 4.740 -0.001 0.000 0.271 73 N C -1.924 173.611 175.510 0.042 0.000 0.985 73 N CA -1.830 51.216 53.050 -0.006 0.000 0.921 73 N CB 1.867 40.257 38.487 -0.163 0.000 1.149 73 N HN -0.151 nan 8.380 nan 0.000 0.492 74 P HA -0.059 nan 4.420 nan 0.000 0.223 74 P C 1.282 178.551 177.300 -0.051 0.000 1.151 74 P CA 0.504 63.660 63.100 0.094 0.000 0.787 74 P CB 0.653 32.379 31.700 0.043 0.000 0.788 75 V N -0.302 119.514 119.914 -0.165 0.000 2.453 75 V HA -0.203 3.916 4.120 -0.001 0.000 0.247 75 V C 2.370 178.167 176.094 -0.496 0.000 1.048 75 V CA 1.520 63.680 62.300 -0.234 0.000 1.049 75 V CB -1.432 30.341 31.823 -0.083 0.000 0.672 75 V HN -0.021 nan 8.190 nan 0.000 0.457 76 F N 0.297 119.618 119.950 -1.049 0.000 2.095 76 F HA -0.227 4.299 4.527 -0.001 0.000 0.298 76 F C 2.015 177.395 175.800 -0.700 0.000 1.104 76 F CA 1.684 59.010 58.000 -1.123 0.000 1.232 76 F CB -0.566 37.743 39.000 -1.152 0.000 0.987 76 F HN 0.184 nan 8.300 nan 0.000 0.475 77 W N 0.925 121.855 121.300 -0.616 0.000 2.358 77 W HA -0.152 4.507 4.660 -0.002 0.000 0.303 77 W C 2.452 178.655 176.519 -0.526 0.000 1.208 77 W CA 0.863 57.867 57.345 -0.568 0.000 1.274 77 W CB -0.440 28.870 29.460 -0.250 0.000 1.138 77 W HN -0.036 nan 8.180 nan 0.000 0.515 78 E N 0.777 120.838 120.200 -0.230 0.000 2.070 78 E HA -0.203 4.147 4.350 -0.001 0.000 0.197 78 E C 1.954 178.314 176.600 -0.400 0.000 1.004 78 E CA 1.304 57.548 56.400 -0.259 0.000 0.805 78 E CB -0.519 29.063 29.700 -0.196 0.000 0.744 78 E HN 0.202 nan 8.360 nan 0.000 0.451 79 K N 0.253 120.273 120.400 -0.634 0.000 2.025 79 K HA -0.074 4.246 4.320 -0.001 0.000 0.207 79 K C 2.107 178.101 176.600 -1.011 0.000 1.049 79 K CA 0.824 56.510 56.287 -1.001 0.000 0.933 79 K CB -0.462 31.044 32.500 -1.656 0.000 0.714 79 K HN 0.115 nan 8.250 nan 0.000 0.438 80 M N 1.639 120.666 119.600 -0.956 0.000 2.175 80 M HA -0.058 4.422 4.480 -0.001 0.000 0.264 80 M C 0.968 177.134 176.300 -0.224 0.000 1.063 80 M CA 1.569 56.502 55.300 -0.611 0.000 1.119 80 M CB -0.210 31.763 32.600 -1.045 0.000 1.377 80 M HN 0.003 nan 8.290 nan 0.000 0.415 81 N N 0.056 118.644 118.700 -0.187 0.000 2.412 81 N HA 0.069 4.809 4.740 -0.001 0.000 0.184 81 N C -0.076 175.392 175.510 -0.070 0.000 1.101 81 N CA 0.470 53.499 53.050 -0.035 0.000 0.881 81 N CB -0.047 38.385 38.487 -0.092 0.000 0.969 81 N HN 0.448 nan 8.380 nan 0.000 0.459 82 N N -0.565 118.049 118.700 -0.144 0.000 2.497 82 N HA 0.253 4.992 4.740 -0.001 0.000 0.284 82 N C 0.531 175.991 175.510 -0.083 0.000 1.459 82 N CA 0.149 53.132 53.050 -0.113 0.000 0.899 82 N CB 1.712 40.114 38.487 -0.142 0.000 1.316 82 N HN 0.239 nan 8.380 nan 0.000 0.500 83 G N -0.400 108.388 108.800 -0.021 0.000 3.511 83 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.218 83 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.218 83 G C 0.410 175.482 174.900 0.286 0.000 1.001 83 G CA -0.435 44.717 45.100 0.087 0.000 0.877 83 G HN 0.194 nan 8.290 nan 0.000 0.450 84 W N 2.683 124.020 121.300 0.062 0.000 2.525 84 W HA 0.215 4.875 4.660 -0.000 0.000 0.259 84 W C 1.407 178.039 176.519 0.188 0.000 1.253 84 W CA 0.774 58.220 57.345 0.168 0.000 1.262 84 W CB -0.258 29.239 29.460 0.061 0.000 1.122 84 W HN 0.231 nan 8.180 nan 0.000 0.607 85 D N 0.172 120.748 120.400 0.294 0.000 2.378 85 D HA -0.123 4.517 4.640 -0.001 0.000 0.222 85 D C 1.601 177.969 176.300 0.114 0.000 0.980 85 D CA 0.794 54.914 54.000 0.200 0.000 0.907 85 D CB 0.006 40.889 40.800 0.139 0.000 0.899 85 D HN 0.170 nan 8.370 nan 0.000 0.527 86 E N 0.021 120.252 120.200 0.051 0.000 2.209 86 E HA -0.135 4.215 4.350 -0.001 0.000 0.196 86 E C 1.487 177.920 176.600 -0.278 0.000 0.993 86 E CA 0.537 56.840 56.400 -0.161 0.000 0.819 86 E CB -0.305 29.219 29.700 -0.293 0.000 0.745 86 E HN 0.442 nan 8.360 nan 0.000 0.477 87 F N 0.482 120.477 119.950 0.075 0.000 2.776 87 F HA 0.114 4.640 4.527 -0.001 0.000 0.300 87 F C 0.970 176.838 175.800 0.114 0.000 1.116 87 F CA 0.013 58.055 58.000 0.069 0.000 1.375 87 F CB 0.240 39.255 39.000 0.026 0.000 1.109 87 F HN -0.320 nan 8.300 nan 0.000 0.585 88 S N 1.161 117.011 115.700 0.250 0.000 2.545 88 S HA 0.413 4.883 4.470 -0.001 0.000 0.275 88 S C 0.036 174.761 174.600 0.208 0.000 1.299 88 S CA -0.381 57.969 58.200 0.250 0.000 1.048 88 S CB 0.662 63.996 63.200 0.224 0.000 0.938 88 S HN 0.004 nan 8.310 nan 0.000 0.496 89 I N 4.902 125.647 120.570 0.291 0.000 2.304 89 I HA 0.280 4.449 4.170 -0.001 0.000 0.291 89 I C -2.311 173.926 176.117 0.201 0.000 1.018 89 I CA -2.485 58.945 61.300 0.215 0.000 1.260 89 I CB 1.117 39.254 38.000 0.228 0.000 1.390 89 I HN 0.301 nan 8.210 nan 0.000 0.475 90 P HA 0.070 nan 4.420 nan 0.000 0.268 90 P C -0.945 176.483 177.300 0.213 0.000 1.205 90 P CA -0.164 62.996 63.100 0.101 0.000 0.771 90 P CB 0.430 31.947 31.700 -0.304 0.000 0.858 91 K N 2.530 123.129 120.400 0.332 0.000 2.205 91 K HA 0.130 4.449 4.320 -0.001 0.000 0.279 91 K C 1.194 177.931 176.600 0.228 0.000 1.027 91 K CA -0.329 56.100 56.287 0.237 0.000 0.932 91 K CB 0.892 33.506 32.500 0.191 0.000 1.032 91 K HN 0.436 nan 8.250 nan 0.000 0.466 92 E N 1.096 121.387 120.200 0.152 0.000 2.085 92 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 92 E C 1.743 178.369 176.600 0.044 0.000 0.994 92 E CA 1.153 57.623 56.400 0.116 0.000 0.801 92 E CB 0.017 29.793 29.700 0.127 0.000 0.743 92 E HN 0.421 nan 8.360 nan 0.000 0.453 93 V N 1.085 120.976 119.914 -0.039 0.000 2.407 93 V HA -0.255 3.865 4.120 -0.001 0.000 0.248 93 V C 2.125 178.193 176.094 -0.043 0.000 1.055 93 V CA 2.085 64.347 62.300 -0.063 0.000 1.049 93 V CB -0.304 31.461 31.823 -0.096 0.000 0.662 93 V HN 0.323 nan 8.190 nan 0.000 0.455 94 A N 0.046 122.846 122.820 -0.032 0.000 1.898 94 A HA -0.162 4.158 4.320 -0.001 0.000 0.216 94 A C 2.262 179.726 177.584 -0.201 0.000 1.181 94 A CA 1.597 53.516 52.037 -0.196 0.000 0.620 94 A CB -0.539 18.260 19.000 -0.334 0.000 0.819 94 A HN 0.597 nan 8.150 nan 0.000 0.442 95 R N -0.406 120.161 120.500 0.111 0.000 2.083 95 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 95 R C 2.455 178.805 176.300 0.084 0.000 1.137 95 R CA 1.833 58.065 56.100 0.221 0.000 0.951 95 R CB -0.430 30.033 30.300 0.272 0.000 0.851 95 R HN 0.681 nan 8.270 nan 0.000 0.434 96 Q N 0.508 120.334 119.800 0.043 0.000 2.084 96 Q HA -0.114 4.226 4.340 -0.001 0.000 0.202 96 Q C 2.310 178.305 176.000 -0.008 0.000 0.978 96 Q CA 1.236 57.048 55.803 0.015 0.000 0.844 96 Q CB -0.106 28.633 28.738 0.000 0.000 0.898 96 Q HN 0.347 nan 8.270 nan 0.000 0.426 97 L N 0.170 121.375 121.223 -0.030 0.000 2.027 97 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 97 L C 2.338 179.289 176.870 0.135 0.000 1.074 97 L CA 1.028 55.873 54.840 0.009 0.000 0.745 97 L CB -0.357 41.680 42.059 -0.038 0.000 0.898 97 L HN 0.249 nan 8.230 nan 0.000 0.433 98 I N -0.226 120.332 120.570 -0.019 0.000 2.179 98 I HA -0.307 3.863 4.170 -0.001 0.000 0.242 98 I C 2.129 178.280 176.117 0.057 0.000 1.088 98 I CA 1.230 62.499 61.300 -0.052 0.000 1.357 98 I CB -0.452 37.356 38.000 -0.319 0.000 1.051 98 I HN 0.261 nan 8.210 nan 0.000 0.409 99 D N 0.587 121.017 120.400 0.050 0.000 2.116 99 D HA -0.255 4.385 4.640 -0.001 0.000 0.193 99 D C 2.071 178.390 176.300 0.030 0.000 0.998 99 D CA 1.361 55.396 54.000 0.057 0.000 0.836 99 D CB -0.330 40.504 40.800 0.056 0.000 0.951 99 D HN 0.227 nan 8.370 nan 0.000 0.449 100 M N 0.171 119.765 119.600 -0.010 0.000 2.117 100 M HA -0.172 4.307 4.480 -0.001 0.000 0.262 100 M C 1.797 178.021 176.300 -0.126 0.000 1.065 100 M CA 1.674 56.919 55.300 -0.091 0.000 1.114 100 M CB -0.476 32.025 32.600 -0.165 0.000 1.361 100 M HN 0.142 nan 8.290 nan 0.000 0.408 101 H N -0.533 118.587 119.070 0.083 0.000 2.423 101 H HA -0.039 4.516 4.556 -0.001 0.000 0.297 101 H C 2.296 177.664 175.328 0.067 0.000 1.075 101 H CA 1.610 57.716 56.048 0.097 0.000 1.342 101 H CB -0.421 29.440 29.762 0.165 0.000 1.395 101 H HN 0.288 nan 8.280 nan 0.000 0.530 102 V N 1.086 121.083 119.914 0.139 0.000 2.307 102 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 102 V C 2.589 178.721 176.094 0.062 0.000 1.045 102 V CA 1.406 63.760 62.300 0.091 0.000 1.024 102 V CB -0.365 31.506 31.823 0.080 0.000 0.651 102 V HN 0.321 nan 8.190 nan 0.000 0.449 103 R N -0.017 120.508 120.500 0.042 0.000 2.119 103 R HA -0.189 4.151 4.340 -0.001 0.000 0.246 103 R C 2.449 178.765 176.300 0.028 0.000 1.146 103 R CA 1.750 57.865 56.100 0.025 0.000 0.962 103 R CB -0.374 29.929 30.300 0.005 0.000 0.863 103 R HN 0.495 nan 8.270 nan 0.000 0.442 104 R N -0.760 119.761 120.500 0.034 0.000 2.235 104 R HA -0.016 4.324 4.340 -0.001 0.000 0.213 104 R C 1.236 177.576 176.300 0.066 0.000 1.059 104 R CA 0.713 56.842 56.100 0.049 0.000 0.997 104 R CB 0.090 30.430 30.300 0.068 0.000 0.884 104 R HN 0.478 nan 8.270 nan 0.000 0.462 105 G N 1.756 110.598 108.800 0.070 0.000 2.143 105 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.248 105 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.248 105 G C -0.490 174.456 174.900 0.077 0.000 0.991 105 G CA 0.135 45.273 45.100 0.064 0.000 0.689 105 G HN 0.269 nan 8.290 nan 0.000 0.522 106 D N 0.575 121.044 120.400 0.115 0.000 2.372 106 D HA 0.525 5.164 4.640 -0.001 0.000 0.243 106 D C 0.851 177.191 176.300 0.067 0.000 1.121 106 D CA 0.806 54.878 54.000 0.120 0.000 0.898 106 D CB 1.168 42.089 40.800 0.202 0.000 1.202 106 D HN 0.664 nan 8.370 nan 0.000 0.428 107 A N 2.387 125.235 122.820 0.047 0.000 2.362 107 A HA 0.398 4.718 4.320 -0.001 0.000 0.276 107 A C 0.181 177.705 177.584 -0.100 0.000 1.153 107 A CA -0.329 51.682 52.037 -0.043 0.000 0.813 107 A CB -0.051 18.966 19.000 0.028 0.000 1.081 107 A HN 0.516 nan 8.150 nan 0.000 0.507 108 I N 2.571 122.989 120.570 -0.252 0.000 2.354 108 I HA 0.422 4.591 4.170 -0.001 0.000 0.292 108 I C -0.966 174.854 176.117 -0.496 0.000 0.989 108 I CA -0.127 61.034 61.300 -0.231 0.000 1.188 108 I CB 1.214 39.124 38.000 -0.149 0.000 1.342 108 I HN 0.562 nan 8.210 nan 0.000 0.457 109 F N 5.300 125.141 119.950 -0.181 0.000 2.522 109 F HA 0.558 5.084 4.527 -0.001 0.000 0.324 109 F C -0.511 175.090 175.800 -0.332 0.000 1.077 109 F CA -0.623 57.296 58.000 -0.136 0.000 0.944 109 F CB 1.602 40.595 39.000 -0.012 0.000 1.175 109 F HN 0.136 nan 8.300 nan 0.000 0.468 110 F N 1.837 121.941 119.950 0.257 0.000 2.449 110 F HA 0.609 5.135 4.527 -0.002 0.000 0.342 110 F C -0.568 175.285 175.800 0.089 0.000 1.127 110 F CA -1.078 57.024 58.000 0.169 0.000 0.975 110 F CB 1.611 40.628 39.000 0.029 0.000 1.146 110 F HN -0.027 nan 8.300 nan 0.000 0.444 111 V N 2.599 122.709 119.914 0.326 0.000 2.326 111 V HA 0.443 4.562 4.120 -0.001 0.000 0.281 111 V C -0.110 176.073 176.094 0.149 0.000 1.015 111 V CA -0.479 61.908 62.300 0.144 0.000 0.823 111 V CB 1.469 33.367 31.823 0.125 0.000 1.009 111 V HN 0.814 nan 8.190 nan 0.000 0.436 112 T N 2.896 117.414 114.554 -0.060 0.000 2.888 112 T HA 0.553 4.903 4.350 -0.001 0.000 0.284 112 T C 1.197 175.882 174.700 -0.025 0.000 1.017 112 T CA 0.332 62.412 62.100 -0.033 0.000 1.022 112 T CB 1.770 70.533 68.868 -0.174 0.000 1.013 112 T HN 0.743 nan 8.240 nan 0.000 0.465 113 G N 2.724 111.558 108.800 0.058 0.000 2.744 113 G HA2 0.061 4.021 3.960 -0.001 0.000 0.211 113 G HA3 0.061 4.021 3.960 -0.001 0.000 0.211 113 G C 0.689 175.578 174.900 -0.019 0.000 1.143 113 G CA -0.161 44.966 45.100 0.046 0.000 0.788 113 G HN 0.700 nan 8.290 nan 0.000 0.534 114 R N 0.936 121.435 120.500 -0.002 0.000 2.697 114 R HA 0.157 4.497 4.340 -0.001 0.000 0.265 114 R C 0.077 176.129 176.300 -0.413 0.000 1.009 114 R CA -0.005 55.951 56.100 -0.240 0.000 1.099 114 R CB 0.351 30.762 30.300 0.185 0.000 0.965 114 R HN 0.090 nan 8.270 nan 0.000 0.428 115 S N 4.351 119.339 115.700 -1.186 0.000 2.531 115 S HA 0.125 4.595 4.470 -0.001 0.000 0.279 115 S C -1.913 172.404 174.600 -0.472 0.000 1.305 115 S CA -1.047 56.662 58.200 -0.817 0.000 1.058 115 S CB 0.666 63.149 63.200 -1.196 0.000 0.899 115 S HN 0.445 nan 8.310 nan 0.000 0.493 116 P HA 0.101 nan 4.420 nan 0.000 0.267 116 P C -0.234 176.843 177.300 -0.372 0.000 1.200 116 P CA -0.099 62.794 63.100 -0.346 0.000 0.772 116 P CB 0.320 31.932 31.700 -0.147 0.000 0.855 117 T N -1.816 112.463 114.554 -0.458 0.000 2.887 117 T HA 0.378 4.728 4.350 -0.001 0.000 0.292 117 T C 1.230 175.783 174.700 -0.245 0.000 1.087 117 T CA -0.888 61.036 62.100 -0.293 0.000 1.009 117 T CB 1.628 70.327 68.868 -0.281 0.000 1.203 117 T HN 0.321 nan 8.240 nan 0.000 0.518 118 K N 0.473 120.775 120.400 -0.164 0.000 2.063 118 K HA 0.031 4.351 4.320 -0.001 0.000 0.208 118 K C 0.964 177.486 176.600 -0.130 0.000 1.048 118 K CA 1.357 57.570 56.287 -0.122 0.000 0.928 118 K CB -0.669 31.779 32.500 -0.086 0.000 0.713 118 K HN 0.798 nan 8.250 nan 0.000 0.442 119 T N -0.670 113.795 114.554 -0.149 0.000 2.906 119 T HA 0.508 4.857 4.350 -0.001 0.000 0.295 119 T C -1.388 173.201 174.700 -0.184 0.000 1.075 119 T CA -1.094 60.925 62.100 -0.135 0.000 1.005 119 T CB 2.212 71.024 68.868 -0.094 0.000 1.136 119 T HN 0.332 nan 8.240 nan 0.000 0.498 120 E N -0.738 119.378 120.200 -0.140 0.000 2.321 120 E HA 0.517 4.867 4.350 -0.001 0.000 0.278 120 E C 0.010 176.598 176.600 -0.021 0.000 0.902 120 E CA -0.967 55.364 56.400 -0.115 0.000 0.758 120 E CB 1.416 31.005 29.700 -0.186 0.000 1.213 120 E HN 0.673 nan 8.360 nan 0.000 0.426 121 T N -1.021 113.532 114.554 -0.001 0.000 3.085 121 T HA 0.147 4.496 4.350 -0.001 0.000 0.264 121 T C 1.159 175.878 174.700 0.031 0.000 1.019 121 T CA 0.233 62.338 62.100 0.008 0.000 0.910 121 T CB -0.092 68.771 68.868 -0.008 0.000 1.059 121 T HN 0.237 nan 8.240 nan 0.000 0.542 122 V N 1.791 121.757 119.914 0.087 0.000 2.343 122 V HA -0.160 3.960 4.120 -0.001 0.000 0.247 122 V C 2.905 178.994 176.094 -0.008 0.000 1.051 122 V CA 2.119 64.467 62.300 0.081 0.000 1.036 122 V CB -0.984 30.957 31.823 0.195 0.000 0.654 122 V HN 0.528 nan 8.190 nan 0.000 0.451 123 S N -0.179 115.532 115.700 0.020 0.000 2.368 123 S HA -0.253 4.217 4.470 -0.001 0.000 0.225 123 S C 2.012 176.588 174.600 -0.041 0.000 1.030 123 S CA 1.952 60.135 58.200 -0.029 0.000 0.999 123 S CB -0.328 62.894 63.200 0.037 0.000 0.844 123 S HN 0.569 nan 8.310 nan 0.000 0.459 124 K N 1.593 121.983 120.400 -0.017 0.000 2.002 124 K HA -0.068 4.251 4.320 -0.001 0.000 0.209 124 K C 2.058 178.628 176.600 -0.050 0.000 1.048 124 K CA 2.069 58.341 56.287 -0.025 0.000 0.930 124 K CB -1.163 31.328 32.500 -0.015 0.000 0.714 124 K HN 0.228 nan 8.250 nan 0.000 0.438 125 T N 1.432 115.954 114.554 -0.053 0.000 2.699 125 T HA -0.131 4.218 4.350 -0.001 0.000 0.268 125 T C 1.719 176.353 174.700 -0.110 0.000 1.036 125 T CA 1.729 63.783 62.100 -0.076 0.000 1.147 125 T CB -0.230 68.611 68.868 -0.046 0.000 0.862 125 T HN 0.138 nan 8.240 nan 0.000 0.446 126 L N 0.441 121.594 121.223 -0.116 0.000 2.044 126 L HA 0.007 4.346 4.340 -0.001 0.000 0.205 126 L C 3.029 179.887 176.870 -0.019 0.000 1.075 126 L CA 1.168 55.948 54.840 -0.100 0.000 0.747 126 L CB -0.605 41.176 42.059 -0.463 0.000 0.903 126 L HN 0.225 nan 8.230 nan 0.000 0.435 127 A N -0.468 122.324 122.820 -0.047 0.000 1.969 127 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 127 A C 1.940 179.502 177.584 -0.036 0.000 1.169 127 A CA 1.866 53.905 52.037 0.003 0.000 0.635 127 A CB -0.427 18.580 19.000 0.011 0.000 0.810 127 A HN 0.436 nan 8.150 nan 0.000 0.445 128 D N -0.088 120.258 120.400 -0.090 0.000 2.106 128 D HA -0.109 4.530 4.640 -0.001 0.000 0.203 128 D C 1.695 177.791 176.300 -0.340 0.000 0.977 128 D CA 1.550 55.462 54.000 -0.146 0.000 0.844 128 D CB -0.589 40.145 40.800 -0.110 0.000 1.002 128 D HN 0.546 nan 8.370 nan 0.000 0.461 129 N N -1.410 117.057 118.700 -0.388 0.000 2.149 129 N HA -0.158 4.581 4.740 -0.001 0.000 0.188 129 N C 0.787 175.750 175.510 -0.912 0.000 1.019 129 N CA 0.813 53.472 53.050 -0.652 0.000 0.857 129 N CB -0.078 37.944 38.487 -0.775 0.000 0.997 129 N HN 0.175 nan 8.380 nan 0.000 0.426 130 F N -0.578 119.141 119.950 -0.385 0.000 2.653 130 F HA 0.238 4.764 4.527 -0.002 0.000 0.304 130 F C -0.138 175.568 175.800 -0.157 0.000 1.092 130 F CA -0.329 57.519 58.000 -0.254 0.000 1.279 130 F CB -0.371 38.550 39.000 -0.133 0.000 1.044 130 F HN -0.019 nan 8.300 nan 0.000 0.564 131 H N -0.257 118.870 119.070 0.094 0.000 2.748 131 H HA -0.158 4.397 4.556 -0.001 0.000 0.322 131 H C -0.288 175.086 175.328 0.077 0.000 1.208 131 H CA 0.124 56.208 56.048 0.060 0.000 1.151 131 H CB -2.000 27.788 29.762 0.044 0.000 1.505 131 H HN 0.189 nan 8.280 nan 0.000 0.429 132 I N 1.537 122.185 120.570 0.131 0.000 2.304 132 I HA 0.249 4.419 4.170 -0.001 0.000 0.291 132 I C -1.737 174.429 176.117 0.082 0.000 1.018 132 I CA -1.977 59.390 61.300 0.112 0.000 1.260 132 I CB 0.895 38.965 38.000 0.118 0.000 1.390 132 I HN -0.018 nan 8.210 nan 0.000 0.475 133 P HA 0.066 nan 4.420 nan 0.000 0.269 133 P C 0.681 178.004 177.300 0.037 0.000 1.215 133 P CA -0.165 62.966 63.100 0.052 0.000 0.780 133 P CB 0.896 32.623 31.700 0.046 0.000 0.898 134 A N 2.075 124.913 122.820 0.029 0.000 1.958 134 A HA -0.249 4.071 4.320 -0.001 0.000 0.221 134 A C 2.270 179.860 177.584 0.010 0.000 1.178 134 A CA 2.644 54.693 52.037 0.020 0.000 0.642 134 A CB -1.818 17.194 19.000 0.019 0.000 0.816 134 A HN 0.588 nan 8.150 nan 0.000 0.453 135 T N -0.497 114.064 114.554 0.012 0.000 2.857 135 T HA -0.093 4.256 4.350 -0.001 0.000 0.266 135 T C 1.705 176.397 174.700 -0.013 0.000 1.048 135 T CA 1.540 63.642 62.100 0.005 0.000 1.139 135 T CB -0.533 68.343 68.868 0.014 0.000 0.874 135 T HN 0.640 nan 8.240 nan 0.000 0.455 136 N N 0.286 118.981 118.700 -0.008 0.000 2.416 136 N HA 0.051 4.791 4.740 -0.001 0.000 0.177 136 N C 0.644 176.107 175.510 -0.079 0.000 1.036 136 N CA 0.203 53.236 53.050 -0.029 0.000 0.901 136 N CB -0.081 38.414 38.487 0.013 0.000 0.976 136 N HN 0.385 nan 8.380 nan 0.000 0.444 137 M N 1.776 121.351 119.600 -0.041 0.000 2.233 137 M HA 0.145 4.625 4.480 -0.001 0.000 0.350 137 M C -0.844 175.393 176.300 -0.105 0.000 1.176 137 M CA 0.099 55.383 55.300 -0.026 0.000 1.150 137 M CB 0.504 33.126 32.600 0.035 0.000 1.530 137 M HN -0.067 nan 8.290 nan 0.000 0.459 138 N N 4.407 123.028 118.700 -0.131 0.000 2.225 138 N HA 0.514 5.254 4.740 -0.001 0.000 0.298 138 N C -2.836 172.701 175.510 0.045 0.000 1.076 138 N CA -1.252 51.712 53.050 -0.142 0.000 0.792 138 N CB 1.685 39.839 38.487 -0.555 0.000 1.498 138 N HN 0.407 nan 8.380 nan 0.000 0.474 139 P HA 0.008 nan 4.420 nan 0.000 0.265 139 P C -0.030 177.351 177.300 0.136 0.000 1.193 139 P CA -0.137 63.027 63.100 0.106 0.000 0.765 139 P CB 0.557 32.314 31.700 0.096 0.000 0.823 140 V N 4.856 124.842 119.914 0.120 0.000 2.644 140 V HA -0.114 4.006 4.120 -0.001 0.000 0.305 140 V C 0.939 176.998 176.094 -0.059 0.000 1.053 140 V CA 0.757 63.068 62.300 0.018 0.000 1.186 140 V CB -0.488 31.227 31.823 -0.180 0.000 0.895 140 V HN 0.357 nan 8.190 nan 0.000 0.490 141 I N 6.034 126.491 120.570 -0.189 0.000 2.291 141 I HA 0.259 4.429 4.170 -0.001 0.000 0.292 141 I C -0.287 175.541 176.117 -0.482 0.000 1.064 141 I CA 0.045 61.095 61.300 -0.417 0.000 1.269 141 I CB 0.250 37.861 38.000 -0.647 0.000 1.418 141 I HN 0.438 nan 8.210 nan 0.000 0.485 142 F N 5.355 125.134 119.950 -0.285 0.000 2.462 142 F HA 0.258 4.785 4.527 0.000 0.000 0.354 142 F C 1.322 176.992 175.800 -0.215 0.000 1.192 142 F CA -0.177 57.700 58.000 -0.204 0.000 1.173 142 F CB 0.897 39.796 39.000 -0.169 0.000 1.402 142 F HN 0.574 nan 8.300 nan 0.000 0.595 143 A N 2.966 125.724 122.820 -0.104 0.000 2.178 143 A HA 0.462 4.782 4.320 -0.001 0.000 0.211 143 A C 1.527 179.163 177.584 0.087 0.000 1.157 143 A CA 0.574 52.632 52.037 0.034 0.000 0.780 143 A CB -0.918 18.126 19.000 0.073 0.000 0.828 143 A HN 0.978 nan 8.150 nan 0.000 0.476 144 G N -0.916 107.888 108.800 0.008 0.000 2.804 144 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.230 144 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.230 144 G C -0.767 174.124 174.900 -0.015 0.000 1.386 144 G CA 0.081 45.150 45.100 -0.052 0.000 0.875 144 G HN 0.603 nan 8.290 nan 0.000 0.557 145 D N -0.269 120.115 120.400 -0.026 0.000 2.757 145 D HA 0.643 5.283 4.640 -0.001 0.000 0.249 145 D C -0.534 175.779 176.300 0.020 0.000 1.168 145 D CA -0.511 53.499 54.000 0.016 0.000 0.870 145 D CB 1.057 41.878 40.800 0.035 0.000 1.411 145 D HN 0.495 nan 8.370 nan 0.000 0.525 146 K N 3.776 124.193 120.400 0.028 0.000 2.664 146 K HA 0.375 4.695 4.320 -0.001 0.000 0.234 146 K C -2.631 173.985 176.600 0.027 0.000 0.980 146 K CA -1.642 54.659 56.287 0.023 0.000 0.996 146 K CB 2.027 34.537 32.500 0.016 0.000 1.190 146 K HN 0.204 nan 8.250 nan 0.000 0.479 147 P HA -0.032 nan 4.420 nan 0.000 0.264 147 P C 0.824 178.139 177.300 0.026 0.000 1.183 147 P CA 0.959 64.080 63.100 0.035 0.000 0.763 147 P CB 0.774 32.497 31.700 0.038 0.000 0.807 148 G N 1.398 110.213 108.800 0.025 0.000 2.234 148 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.235 148 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.235 148 G C 0.063 174.967 174.900 0.006 0.000 0.997 148 G CA 0.065 45.174 45.100 0.015 0.000 0.623 148 G HN 0.680 nan 8.290 nan 0.000 0.514 149 Q N 0.258 120.063 119.800 0.008 0.000 2.337 149 Q HA 0.517 4.857 4.340 -0.001 0.000 0.270 149 Q C -1.051 174.951 176.000 0.002 0.000 1.043 149 Q CA -0.916 54.885 55.803 -0.002 0.000 0.794 149 Q CB 0.991 29.727 28.738 -0.005 0.000 1.281 149 Q HN 0.125 nan 8.270 nan 0.000 0.446 150 N N 2.100 120.792 118.700 -0.013 0.000 2.415 150 N HA 0.019 4.759 4.740 -0.001 0.000 0.250 150 N C 0.522 176.026 175.510 -0.011 0.000 1.127 150 N CA 0.315 53.357 53.050 -0.012 0.000 0.945 150 N CB 1.173 39.636 38.487 -0.040 0.000 1.196 150 N HN 0.784 nan 8.380 nan 0.000 0.499 151 T N 0.586 115.154 114.554 0.024 0.000 3.072 151 T HA 0.013 4.363 4.350 -0.001 0.000 0.266 151 T C 1.266 176.039 174.700 0.122 0.000 1.127 151 T CA 0.858 62.995 62.100 0.062 0.000 1.107 151 T CB 0.147 69.070 68.868 0.093 0.000 0.910 151 T HN 0.401 nan 8.240 nan 0.000 0.513 152 K N 1.154 121.583 120.400 0.047 0.000 2.186 152 K HA 0.112 4.432 4.320 -0.001 0.000 0.202 152 K C 2.683 179.236 176.600 -0.078 0.000 1.052 152 K CA 0.877 57.167 56.287 0.005 0.000 0.965 152 K CB -0.105 32.299 32.500 -0.160 0.000 0.746 152 K HN 0.290 nan 8.250 nan 0.000 0.457 153 S N 1.900 117.526 115.700 -0.123 0.000 2.359 153 S HA -0.246 4.224 4.470 -0.001 0.000 0.223 153 S C 2.026 176.524 174.600 -0.171 0.000 1.039 153 S CA 1.616 59.717 58.200 -0.166 0.000 1.042 153 S CB -0.288 62.827 63.200 -0.142 0.000 0.915 153 S HN 0.242 nan 8.310 nan 0.000 0.439 154 Q N 0.206 119.890 119.800 -0.195 0.000 2.170 154 Q HA -0.064 4.276 4.340 -0.001 0.000 0.203 154 Q C 1.642 177.439 176.000 -0.337 0.000 0.976 154 Q CA 1.585 57.212 55.803 -0.293 0.000 0.858 154 Q CB -0.495 28.009 28.738 -0.390 0.000 0.907 154 Q HN 0.722 nan 8.270 nan 0.000 0.433 155 W N -0.037 121.158 121.300 -0.174 0.000 2.358 155 W HA -0.092 4.567 4.660 -0.001 0.000 0.303 155 W C 1.856 178.214 176.519 -0.268 0.000 1.208 155 W CA 0.712 57.937 57.345 -0.199 0.000 1.274 155 W CB -0.256 29.099 29.460 -0.174 0.000 1.138 155 W HN 0.112 nan 8.180 nan 0.000 0.515 156 L N -0.046 121.118 121.223 -0.098 0.000 2.079 156 L HA -0.267 4.072 4.340 -0.001 0.000 0.210 156 L C 2.554 179.321 176.870 -0.172 0.000 1.081 156 L CA 1.377 56.094 54.840 -0.205 0.000 0.752 156 L CB -1.227 40.649 42.059 -0.305 0.000 0.896 156 L HN 0.162 nan 8.230 nan 0.000 0.433 157 Q N 0.308 120.011 119.800 -0.162 0.000 2.020 157 Q HA -0.278 4.061 4.340 -0.001 0.000 0.202 157 Q C 1.886 177.801 176.000 -0.141 0.000 0.982 157 Q CA 2.285 57.999 55.803 -0.148 0.000 0.838 157 Q CB -0.006 28.639 28.738 -0.156 0.000 0.899 157 Q HN 0.420 nan 8.270 nan 0.000 0.423 158 D N -0.200 120.107 120.400 -0.156 0.000 2.123 158 D HA -0.153 4.487 4.640 -0.001 0.000 0.196 158 D C 1.079 177.308 176.300 -0.117 0.000 0.992 158 D CA 1.117 55.036 54.000 -0.135 0.000 0.833 158 D CB 0.203 40.906 40.800 -0.162 0.000 0.954 158 D HN -0.027 nan 8.370 nan 0.000 0.455 159 K N 0.400 120.691 120.400 -0.181 0.000 2.417 159 K HA 0.101 4.420 4.320 -0.001 0.000 0.196 159 K C -0.106 176.350 176.600 -0.240 0.000 1.023 159 K CA -0.013 56.071 56.287 -0.338 0.000 1.122 159 K CB -0.506 31.484 32.500 -0.851 0.000 0.850 159 K HN 0.256 nan 8.250 nan 0.000 0.521 160 N N 0.939 119.551 118.700 -0.147 0.000 2.710 160 N HA -0.204 4.536 4.740 -0.001 0.000 0.249 160 N C -0.706 174.753 175.510 -0.084 0.000 1.059 160 N CA 0.267 53.261 53.050 -0.093 0.000 0.720 160 N CB -1.472 36.987 38.487 -0.046 0.000 0.983 160 N HN 0.299 nan 8.380 nan 0.000 0.544 161 I N 0.600 121.096 120.570 -0.124 0.000 2.517 161 I HA -0.029 4.140 4.170 -0.001 0.000 0.285 161 I C 1.649 177.719 176.117 -0.078 0.000 1.106 161 I CA 0.074 61.323 61.300 -0.085 0.000 1.402 161 I CB 0.646 38.585 38.000 -0.101 0.000 1.399 161 I HN 0.201 nan 8.210 nan 0.000 0.535 162 R N 6.212 126.673 120.500 -0.064 0.000 2.237 162 R HA 0.379 4.719 4.340 -0.001 0.000 0.195 162 R C -0.011 176.224 176.300 -0.108 0.000 0.956 162 R CA 0.507 56.565 56.100 -0.071 0.000 1.029 162 R CB 0.358 30.632 30.300 -0.043 0.000 0.972 162 R HN 0.512 nan 8.270 nan 0.000 0.493 163 I N 0.341 120.815 120.570 -0.159 0.000 2.534 163 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 163 I C -1.303 174.605 176.117 -0.348 0.000 1.077 163 I CA -0.944 60.172 61.300 -0.308 0.000 1.051 163 I CB 2.335 40.092 38.000 -0.404 0.000 1.234 163 I HN -0.240 nan 8.210 nan 0.000 0.425 164 F N 6.468 126.089 119.950 -0.548 0.000 2.493 164 F HA 0.573 5.100 4.527 0.001 0.000 0.329 164 F C -1.236 174.230 175.800 -0.557 0.000 1.126 164 F CA -0.698 57.010 58.000 -0.487 0.000 0.937 164 F CB 1.176 40.025 39.000 -0.252 0.000 1.146 164 F HN 0.200 nan 8.300 nan 0.000 0.442 165 Y N 3.373 123.115 120.300 -0.930 0.000 2.330 165 Y HA 0.720 5.269 4.550 -0.002 0.000 0.336 165 Y C 0.562 176.063 175.900 -0.666 0.000 1.036 165 Y CA -0.804 56.896 58.100 -0.666 0.000 1.125 165 Y CB 1.829 39.886 38.460 -0.673 0.000 1.194 165 Y HN 0.755 nan 8.280 nan 0.000 0.469 166 G N 1.184 109.898 108.800 -0.142 0.000 2.601 166 G HA2 0.220 4.179 3.960 -0.001 0.000 0.291 166 G HA3 0.220 4.179 3.960 -0.001 0.000 0.291 166 G C -0.698 174.234 174.900 0.053 0.000 1.456 166 G CA -0.761 44.308 45.100 -0.051 0.000 0.804 166 G HN 0.526 nan 8.290 nan 0.000 0.499 167 D N -0.831 119.620 120.400 0.086 0.000 2.327 167 D HA 0.073 4.713 4.640 -0.001 0.000 0.205 167 D C 0.852 177.197 176.300 0.074 0.000 0.989 167 D CA 0.365 54.415 54.000 0.083 0.000 0.873 167 D CB 0.350 41.204 40.800 0.090 0.000 0.955 167 D HN 0.185 nan 8.370 nan 0.000 0.515 168 S N 0.658 116.421 115.700 0.105 0.000 2.651 168 S HA 0.152 4.622 4.470 -0.001 0.000 0.291 168 S C 0.414 175.110 174.600 0.159 0.000 1.141 168 S CA -0.689 57.575 58.200 0.107 0.000 1.027 168 S CB 2.098 65.381 63.200 0.138 0.000 1.043 168 S HN -0.060 nan 8.310 nan 0.000 0.530 169 D N 2.172 122.684 120.400 0.186 0.000 2.123 169 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 169 D C 1.721 178.133 176.300 0.186 0.000 0.992 169 D CA 1.605 55.809 54.000 0.341 0.000 0.833 169 D CB -0.529 40.501 40.800 0.385 0.000 0.954 169 D HN 0.780 nan 8.370 nan 0.000 0.455 170 N N 0.526 119.308 118.700 0.135 0.000 2.272 170 N HA -0.160 4.580 4.740 -0.001 0.000 0.185 170 N C 1.074 176.640 175.510 0.094 0.000 1.014 170 N CA 1.219 54.317 53.050 0.079 0.000 0.870 170 N CB -0.054 38.488 38.487 0.092 0.000 0.975 170 N HN 0.050 nan 8.380 nan 0.000 0.433 171 D N 0.735 121.245 120.400 0.183 0.000 2.097 171 D HA -0.077 4.562 4.640 -0.001 0.000 0.197 171 D C 1.944 178.387 176.300 0.240 0.000 0.984 171 D CA 0.846 55.042 54.000 0.327 0.000 0.826 171 D CB -0.048 40.951 40.800 0.332 0.000 0.973 171 D HN 0.298 nan 8.370 nan 0.000 0.460 172 I N 1.573 122.220 120.570 0.129 0.000 2.252 172 I HA -0.180 3.990 4.170 -0.001 0.000 0.245 172 I C 2.702 178.744 176.117 -0.126 0.000 1.102 172 I CA 1.248 62.571 61.300 0.038 0.000 1.385 172 I CB -1.768 36.310 38.000 0.130 0.000 1.064 172 I HN 0.073 nan 8.210 nan 0.000 0.414 173 T N -0.199 114.212 114.554 -0.237 0.000 2.833 173 T HA -0.060 4.289 4.350 -0.001 0.000 0.269 173 T C 2.053 176.644 174.700 -0.182 0.000 1.054 173 T CA 1.182 63.101 62.100 -0.302 0.000 1.135 173 T CB -0.498 68.154 68.868 -0.359 0.000 0.869 173 T HN 0.274 nan 8.240 nan 0.000 0.466 174 A N 2.062 124.802 122.820 -0.134 0.000 1.877 174 A HA 0.319 4.638 4.320 -0.001 0.000 0.216 174 A C 2.887 180.357 177.584 -0.190 0.000 1.186 174 A CA 1.966 53.898 52.037 -0.174 0.000 0.620 174 A CB -1.504 17.349 19.000 -0.245 0.000 0.822 174 A HN 0.770 nan 8.150 nan 0.000 0.443 175 A N -0.315 122.419 122.820 -0.143 0.000 1.883 175 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 175 A C 2.240 179.754 177.584 -0.117 0.000 1.186 175 A CA 1.636 53.605 52.037 -0.112 0.000 0.624 175 A CB -0.510 18.474 19.000 -0.027 0.000 0.822 175 A HN 0.427 nan 8.150 nan 0.000 0.444 176 R N 0.005 120.430 120.500 -0.125 0.000 2.083 176 R HA -0.142 4.198 4.340 -0.001 0.000 0.237 176 R C 1.593 177.821 176.300 -0.120 0.000 1.137 176 R CA 1.601 57.626 56.100 -0.125 0.000 0.951 176 R CB -1.080 29.122 30.300 -0.163 0.000 0.851 176 R HN 0.524 nan 8.270 nan 0.000 0.434 177 D N 0.244 120.564 120.400 -0.133 0.000 2.172 177 D HA -0.137 4.503 4.640 -0.001 0.000 0.196 177 D C 1.685 177.919 176.300 -0.111 0.000 0.999 177 D CA 1.604 55.531 54.000 -0.121 0.000 0.856 177 D CB 0.044 40.767 40.800 -0.128 0.000 0.934 177 D HN 0.295 nan 8.370 nan 0.000 0.453 178 V N -4.298 115.544 119.914 -0.119 0.000 3.483 178 V HA 0.524 4.644 4.120 -0.001 0.000 0.301 178 V C 1.314 177.351 176.094 -0.094 0.000 1.389 178 V CA 0.485 62.719 62.300 -0.111 0.000 1.101 178 V CB 0.156 31.900 31.823 -0.132 0.000 0.971 178 V HN 0.187 nan 8.190 nan 0.000 0.434 179 G N 0.391 109.138 108.800 -0.088 0.000 2.160 179 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.251 179 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.251 179 G C 0.397 175.252 174.900 -0.075 0.000 1.008 179 G CA 0.486 45.542 45.100 -0.074 0.000 0.724 179 G HN 1.658 nan 8.290 nan 0.000 0.514 180 A N -0.538 122.229 122.820 -0.089 0.000 2.287 180 A HA 0.760 5.079 4.320 -0.001 0.000 0.273 180 A C 0.813 178.342 177.584 -0.092 0.000 1.091 180 A CA 0.157 52.139 52.037 -0.090 0.000 0.817 180 A CB 0.394 19.335 19.000 -0.099 0.000 1.069 180 A HN 0.757 nan 8.150 nan 0.000 0.492 181 R N 0.991 121.426 120.500 -0.109 0.000 2.248 181 R HA 0.366 4.706 4.340 -0.001 0.000 0.337 181 R C 0.238 176.439 176.300 -0.166 0.000 1.085 181 R CA 0.270 56.293 56.100 -0.127 0.000 0.934 181 R CB 0.043 30.264 30.300 -0.132 0.000 1.034 181 R HN 0.796 nan 8.270 nan 0.000 0.465 182 G N 5.458 114.185 108.800 -0.121 0.000 2.325 182 G HA2 0.445 4.404 3.960 -0.001 0.000 0.298 182 G HA3 0.445 4.404 3.960 -0.001 0.000 0.298 182 G C -0.377 174.446 174.900 -0.129 0.000 1.134 182 G CA -0.588 44.451 45.100 -0.102 0.000 0.876 182 G HN 0.584 nan 8.290 nan 0.000 0.452 183 I N 1.637 122.100 120.570 -0.178 0.000 2.466 183 I HA 0.369 4.538 4.170 -0.001 0.000 0.289 183 I C 0.017 176.137 176.117 0.005 0.000 1.026 183 I CA -1.028 60.212 61.300 -0.101 0.000 1.078 183 I CB 2.376 40.312 38.000 -0.106 0.000 1.249 183 I HN 0.402 nan 8.210 nan 0.000 0.429 184 R N 5.056 125.568 120.500 0.019 0.000 2.404 184 R HA 0.634 4.974 4.340 -0.001 0.000 0.291 184 R C -1.319 175.027 176.300 0.076 0.000 1.025 184 R CA -0.175 55.949 56.100 0.040 0.000 0.991 184 R CB 0.874 31.177 30.300 0.004 0.000 1.053 184 R HN 0.464 nan 8.270 nan 0.000 0.479 185 I N 4.508 125.129 120.570 0.085 0.000 2.441 185 I HA 0.281 4.451 4.170 -0.001 0.000 0.295 185 I C -0.468 175.707 176.117 0.097 0.000 0.994 185 I CA -0.578 60.780 61.300 0.096 0.000 1.144 185 I CB 1.783 39.838 38.000 0.091 0.000 1.314 185 I HN 0.540 nan 8.210 nan 0.000 0.445 186 L N 5.502 126.796 121.223 0.118 0.000 2.462 186 L HA 0.261 4.601 4.340 -0.001 0.000 0.272 186 L C 0.830 177.767 176.870 0.113 0.000 1.166 186 L CA -0.154 54.759 54.840 0.121 0.000 0.880 186 L CB -0.037 42.115 42.059 0.156 0.000 1.142 186 L HN 0.545 nan 8.230 nan 0.000 0.473 187 R N 3.106 123.666 120.500 0.099 0.000 2.442 187 R HA 0.361 4.700 4.340 -0.001 0.000 0.291 187 R C -0.042 176.340 176.300 0.136 0.000 1.069 187 R CA -0.429 55.742 56.100 0.117 0.000 1.022 187 R CB 0.747 31.085 30.300 0.064 0.000 0.976 187 R HN 0.753 nan 8.270 nan 0.000 0.443 188 A N 2.983 125.918 122.820 0.192 0.000 2.498 188 A HA 0.025 4.344 4.320 -0.001 0.000 0.239 188 A C 1.217 178.893 177.584 0.153 0.000 1.068 188 A CA 0.384 52.519 52.037 0.162 0.000 0.766 188 A CB 0.348 19.426 19.000 0.129 0.000 1.003 188 A HN 0.996 nan 8.150 nan 0.000 0.497 189 S N 1.235 116.990 115.700 0.092 0.000 2.507 189 S HA -0.143 4.327 4.470 -0.001 0.000 0.235 189 S C 0.932 175.579 174.600 0.079 0.000 0.988 189 S CA 0.977 59.220 58.200 0.072 0.000 0.944 189 S CB -0.425 62.801 63.200 0.042 0.000 0.762 189 S HN 0.911 nan 8.310 nan 0.000 0.526 190 N N 1.292 120.054 118.700 0.103 0.000 2.270 190 N HA 0.141 4.881 4.740 -0.001 0.000 0.198 190 N C 0.113 175.828 175.510 0.343 0.000 1.117 190 N CA 0.036 53.165 53.050 0.131 0.000 0.845 190 N CB -0.296 38.213 38.487 0.037 0.000 0.980 190 N HN 0.273 nan 8.380 nan 0.000 0.486 191 S N 0.377 116.325 115.700 0.414 0.000 2.558 191 S HA 0.043 4.513 4.470 -0.001 0.000 0.288 191 S C 1.282 175.967 174.600 0.142 0.000 1.318 191 S CA 0.184 58.577 58.200 0.321 0.000 1.056 191 S CB 0.323 63.675 63.200 0.253 0.000 0.853 191 S HN 0.513 nan 8.310 nan 0.000 0.505 192 T N 2.507 117.107 114.554 0.076 0.000 3.129 192 T HA 0.084 4.434 4.350 -0.001 0.000 0.251 192 T C 0.277 175.085 174.700 0.180 0.000 1.117 192 T CA -0.000 62.143 62.100 0.072 0.000 1.034 192 T CB -0.260 68.637 68.868 0.049 0.000 0.968 192 T HN 0.599 nan 8.240 nan 0.000 0.526 193 Y N 3.084 123.391 120.300 0.011 0.000 2.535 193 Y HA 0.521 5.073 4.550 0.003 0.000 0.349 193 Y C -0.308 175.611 175.900 0.032 0.000 0.992 193 Y CA -2.043 56.062 58.100 0.009 0.000 1.248 193 Y CB -0.097 38.335 38.460 -0.048 0.000 1.124 193 Y HN -0.025 nan 8.280 nan 0.000 0.520 194 K N 6.209 126.734 120.400 0.209 0.000 2.395 194 K HA 0.515 4.835 4.320 -0.001 0.000 0.247 194 K C -2.403 174.231 176.600 0.058 0.000 0.973 194 K CA -1.724 54.593 56.287 0.052 0.000 0.828 194 K CB 1.319 33.858 32.500 0.064 0.000 1.272 194 K HN 0.507 nan 8.250 nan 0.000 0.439 195 P HA 0.236 nan 4.420 nan 0.000 0.272 195 P C -0.143 177.102 177.300 -0.092 0.000 1.230 195 P CA -0.483 62.601 63.100 -0.026 0.000 0.788 195 P CB 0.548 32.241 31.700 -0.011 0.000 0.949 196 L N 2.065 123.252 121.223 -0.059 0.000 2.525 196 L HA 0.105 4.444 4.340 -0.001 0.000 0.278 196 L C -1.680 175.144 176.870 -0.076 0.000 1.218 196 L CA -1.450 53.350 54.840 -0.067 0.000 0.878 196 L CB -0.622 41.428 42.059 -0.015 0.000 1.127 196 L HN 0.323 nan 8.230 nan 0.000 0.492 197 P HA 0.066 nan 4.420 nan 0.000 0.274 197 P C -1.002 176.261 177.300 -0.062 0.000 1.231 197 P CA -0.499 62.556 63.100 -0.075 0.000 0.790 197 P CB 0.433 32.097 31.700 -0.060 0.000 0.951 198 Q N 0.969 120.716 119.800 -0.088 0.000 2.534 198 Q HA 0.336 4.676 4.340 -0.001 0.000 0.223 198 Q C -0.032 175.882 176.000 -0.143 0.000 1.239 198 Q CA -0.173 55.565 55.803 -0.110 0.000 0.936 198 Q CB 0.076 28.731 28.738 -0.140 0.000 1.457 198 Q HN 0.474 nan 8.270 nan 0.000 0.547 199 A N 0.889 123.651 122.820 -0.096 0.000 2.548 199 A HA 0.389 4.708 4.320 -0.001 0.000 0.247 199 A C 1.321 178.785 177.584 -0.201 0.000 1.067 199 A CA 0.937 52.905 52.037 -0.116 0.000 0.757 199 A CB -0.131 18.825 19.000 -0.073 0.000 0.996 199 A HN 0.932 nan 8.150 nan 0.000 0.504 200 G N 0.858 109.533 108.800 -0.207 0.000 2.176 200 G HA2 0.023 3.983 3.960 -0.001 0.000 0.232 200 G HA3 0.023 3.983 3.960 -0.001 0.000 0.232 200 G C 1.083 175.847 174.900 -0.228 0.000 0.986 200 G CA 0.822 45.785 45.100 -0.228 0.000 0.643 200 G HN 1.990 nan 8.290 nan 0.000 0.522 201 A N -0.446 122.161 122.820 -0.354 0.000 2.172 201 A HA 0.484 4.803 4.320 -0.001 0.000 0.216 201 A C 1.478 178.678 177.584 -0.639 0.000 1.154 201 A CA 1.729 53.450 52.037 -0.526 0.000 0.701 201 A CB -0.404 18.194 19.000 -0.668 0.000 0.789 201 A HN 0.731 nan 8.150 nan 0.000 0.465 202 F N -1.022 118.905 119.950 -0.039 0.000 2.639 202 F HA 0.410 4.939 4.527 0.004 0.000 0.302 202 F C 1.669 177.454 175.800 -0.026 0.000 1.097 202 F CA -0.201 57.782 58.000 -0.030 0.000 1.294 202 F CB -0.162 38.821 39.000 -0.028 0.000 1.027 202 F HN 0.256 nan 8.300 nan 0.000 0.550 203 G N 0.606 109.437 108.800 0.051 0.000 2.153 203 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.252 203 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.252 203 G C 0.323 175.272 174.900 0.080 0.000 0.994 203 G CA 0.437 45.572 45.100 0.059 0.000 0.698 203 G HN 0.434 nan 8.290 nan 0.000 0.521 204 E N 1.003 121.225 120.200 0.037 0.000 2.374 204 E HA 0.367 4.716 4.350 -0.001 0.000 0.260 204 E C 0.109 176.619 176.600 -0.151 0.000 1.101 204 E CA -0.471 55.905 56.400 -0.039 0.000 0.907 204 E CB 0.874 30.585 29.700 0.019 0.000 1.014 204 E HN 0.495 nan 8.360 nan 0.000 0.427 205 E N 0.364 120.385 120.200 -0.299 0.000 2.392 205 E HA 0.236 4.586 4.350 -0.001 0.000 0.264 205 E C -0.636 175.874 176.600 -0.151 0.000 1.024 205 E CA -0.209 56.008 56.400 -0.306 0.000 0.903 205 E CB 1.205 30.713 29.700 -0.320 0.000 0.963 205 E HN 0.272 nan 8.360 nan 0.000 0.432 206 V N 4.214 124.040 119.914 -0.145 0.000 2.588 206 V HA 0.311 4.431 4.120 -0.001 0.000 0.304 206 V C -0.035 176.152 176.094 0.154 0.000 1.042 206 V CA -0.764 61.471 62.300 -0.109 0.000 0.877 206 V CB 1.527 33.066 31.823 -0.474 0.000 0.996 206 V HN 0.553 nan 8.190 nan 0.000 0.425 207 I N 4.626 125.323 120.570 0.212 0.000 2.416 207 I HA 0.242 4.411 4.170 -0.001 0.000 0.288 207 I C 0.442 176.765 176.117 0.344 0.000 1.051 207 I CA -0.551 60.894 61.300 0.240 0.000 1.375 207 I CB 1.558 39.634 38.000 0.128 0.000 1.407 207 I HN 0.585 nan 8.210 nan 0.000 0.516 208 V N 4.654 124.739 119.914 0.286 0.000 2.763 208 V HA 0.088 4.208 4.120 -0.001 0.000 0.306 208 V C 0.832 176.905 176.094 -0.035 0.000 1.059 208 V CA -0.633 61.695 62.300 0.048 0.000 1.138 208 V CB 0.391 32.161 31.823 -0.088 0.000 0.940 208 V HN 1.027 nan 8.190 nan 0.000 0.489 209 N N 1.693 120.328 118.700 -0.108 0.000 2.714 209 N HA -0.199 4.540 4.740 -0.001 0.000 0.250 209 N C 0.900 176.234 175.510 -0.293 0.000 1.117 209 N CA 1.372 54.341 53.050 -0.134 0.000 0.719 209 N CB -1.912 36.512 38.487 -0.104 0.000 1.081 209 N HN 1.286 nan 8.380 nan 0.000 0.557 210 S N -0.689 114.943 115.700 -0.114 0.000 2.634 210 S HA 0.014 4.484 4.470 -0.001 0.000 0.221 210 S C 1.402 175.969 174.600 -0.056 0.000 0.952 210 S CA 0.028 58.162 58.200 -0.111 0.000 0.930 210 S CB 0.279 63.490 63.200 0.019 0.000 0.780 210 S HN 0.447 nan 8.310 nan 0.000 0.498 211 E N 1.254 121.440 120.200 -0.023 0.000 2.418 211 E HA -0.054 4.296 4.350 -0.001 0.000 0.197 211 E C 0.338 177.017 176.600 0.132 0.000 1.026 211 E CA 0.287 56.740 56.400 0.089 0.000 0.862 211 E CB -0.485 29.302 29.700 0.145 0.000 0.799 211 E HN 0.863 nan 8.360 nan 0.000 0.518 212 Y N 0.000 120.323 120.300 0.038 0.000 2.660 212 Y HA 0.000 4.545 4.550 -0.009 0.000 0.201 212 Y CA 0.000 58.112 58.100 0.020 0.000 1.940 212 Y CB 0.000 38.450 38.460 -0.016 0.000 1.050 212 Y HN 0.000 nan 8.280 nan 0.000 0.758