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 1pto_1_C DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPKALF TQQGGAYGRc PNGTRALTVA ELRGNAELQT YLRQITPGWS DATA SEQUENCE IYGLYDGTYL GQAYGGIIKD APPGAGFIYR ETFcITTIYK TGQPAADHYY DATA SEQUENCE SKVTATRLLA STNSRLcAVF VRDGQSVIGA cASPYEGRYR DMYDALRRLL DATA SEQUENCE YMIYMSGLAV RVHVSKEEQY YDYEDATFQT YALTGISLcN PAASIc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 4 G C 0.000 174.871 174.900 -0.048 0.000 0.946 4 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 5 I N -0.154 120.381 120.570 -0.058 0.000 3.079 5 I HA 0.736 4.901 4.170 -0.007 0.000 0.295 5 I C -0.106 175.962 176.117 -0.083 0.000 1.094 5 I CA -0.924 60.323 61.300 -0.089 0.000 1.295 5 I CB 1.197 39.142 38.000 -0.092 0.000 1.443 5 I HN 0.213 nan 8.210 nan 0.000 0.607 6 V N 5.021 124.871 119.914 -0.108 0.000 2.465 6 V HA 0.310 4.425 4.120 -0.007 0.000 0.279 6 V C 0.279 176.302 176.094 -0.119 0.000 1.045 6 V CA -0.485 61.766 62.300 -0.081 0.000 0.938 6 V CB 0.915 32.706 31.823 -0.054 0.000 0.986 6 V HN 0.422 nan 8.190 nan 0.000 0.467 7 I N 5.796 126.288 120.570 -0.131 0.000 2.328 7 I HA 0.378 4.544 4.170 -0.007 0.000 0.287 7 I C -2.409 173.483 176.117 -0.374 0.000 1.012 7 I CA -2.880 58.296 61.300 -0.205 0.000 1.195 7 I CB 0.987 38.909 38.000 -0.131 0.000 1.350 7 I HN 0.374 nan 8.210 nan 0.000 0.464 8 P HA 0.084 nan 4.420 nan 0.000 0.256 8 P C -2.393 174.625 177.300 -0.470 0.000 1.173 8 P CA -0.396 62.204 63.100 -0.833 0.000 0.768 8 P CB -0.115 31.241 31.700 -0.574 0.000 0.758 9 P HA -0.026 nan 4.420 nan 0.000 0.271 9 P C 1.106 178.272 177.300 -0.222 0.000 1.216 9 P CA -0.142 62.776 63.100 -0.302 0.000 0.771 9 P CB 0.576 32.030 31.700 -0.409 0.000 0.864 10 K N 4.244 124.543 120.400 -0.169 0.000 2.049 10 K HA -0.323 3.993 4.320 -0.007 0.000 0.219 10 K C 1.678 178.186 176.600 -0.153 0.000 1.056 10 K CA 2.671 58.860 56.287 -0.164 0.000 0.946 10 K CB -1.117 31.275 32.500 -0.180 0.000 0.723 10 K HN 0.474 nan 8.250 nan 0.000 0.453 11 A N 1.305 124.047 122.820 -0.130 0.000 1.954 11 A HA -0.217 4.099 4.320 -0.007 0.000 0.222 11 A C 2.317 179.873 177.584 -0.046 0.000 1.199 11 A CA 2.294 54.283 52.037 -0.079 0.000 0.657 11 A CB -0.889 18.108 19.000 -0.006 0.000 0.823 11 A HN 0.435 nan 8.150 nan 0.000 0.463 12 L N -1.809 119.386 121.223 -0.047 0.000 2.633 12 L HA 0.048 4.383 4.340 -0.007 0.000 0.235 12 L C 0.719 177.554 176.870 -0.059 0.000 1.163 12 L CA -0.196 54.631 54.840 -0.022 0.000 0.859 12 L CB -0.667 41.382 42.059 -0.017 0.000 0.973 12 L HN 0.365 nan 8.230 nan 0.000 0.451 13 F N 2.009 121.830 119.950 -0.216 0.000 2.494 13 F HA 0.058 4.581 4.527 -0.007 0.000 0.369 13 F C 1.335 177.007 175.800 -0.213 0.000 1.098 13 F CA -1.027 56.814 58.000 -0.264 0.000 1.154 13 F CB 0.334 39.087 39.000 -0.411 0.000 1.103 13 F HN -0.010 nan 8.300 nan 0.000 0.549 14 T N 3.868 118.249 114.554 -0.287 0.000 2.784 14 T HA 0.035 4.380 4.350 -0.007 0.000 0.291 14 T C 1.009 175.702 174.700 -0.011 0.000 0.942 14 T CA -0.815 61.201 62.100 -0.141 0.000 1.161 14 T CB 0.975 69.728 68.868 -0.191 0.000 0.885 14 T HN 0.626 nan 8.240 nan 0.000 0.534 15 Q N 1.405 121.240 119.800 0.058 0.000 2.224 15 Q HA -0.030 4.305 4.340 -0.007 0.000 0.203 15 Q C 0.503 176.540 176.000 0.062 0.000 0.970 15 Q CA 1.199 57.062 55.803 0.100 0.000 0.865 15 Q CB 0.024 28.799 28.738 0.063 0.000 0.922 15 Q HN 0.714 nan 8.270 nan 0.000 0.445 16 Q N 0.808 120.617 119.800 0.014 0.000 2.465 16 Q HA 0.401 4.736 4.340 -0.007 0.000 0.237 16 Q C -0.055 175.926 176.000 -0.031 0.000 1.051 16 Q CA -0.152 55.651 55.803 0.000 0.000 0.874 16 Q CB 0.955 29.687 28.738 -0.009 0.000 1.207 16 Q HN 0.135 nan 8.270 nan 0.000 0.508 17 G N 1.097 109.890 108.800 -0.011 0.000 2.527 17 G HA2 0.382 4.338 3.960 -0.007 0.000 0.248 17 G HA3 0.382 4.338 3.960 -0.007 0.000 0.248 17 G C 0.388 175.259 174.900 -0.050 0.000 1.231 17 G CA -0.152 44.930 45.100 -0.031 0.000 0.838 17 G HN 0.515 nan 8.290 nan 0.000 0.570 18 G N -0.630 108.121 108.800 -0.081 0.000 2.594 18 G HA2 0.576 4.532 3.960 -0.007 0.000 0.243 18 G HA3 0.576 4.532 3.960 -0.007 0.000 0.243 18 G C 0.104 174.925 174.900 -0.131 0.000 1.229 18 G CA 0.397 45.430 45.100 -0.112 0.000 0.843 18 G HN 1.129 nan 8.290 nan 0.000 0.578 19 A N 0.799 123.517 122.820 -0.171 0.000 2.271 19 A HA 0.609 4.925 4.320 -0.007 0.000 0.317 19 A C -0.593 176.841 177.584 -0.250 0.000 1.245 19 A CA -0.656 51.196 52.037 -0.308 0.000 0.857 19 A CB 0.182 18.981 19.000 -0.335 0.000 1.175 19 A HN 1.154 nan 8.150 nan 0.000 0.512 20 Y N 0.777 121.058 120.300 -0.032 0.000 3.234 20 Y HA -0.232 4.313 4.550 -0.007 0.000 0.207 20 Y C 1.575 177.362 175.900 -0.188 0.000 1.316 20 Y CA 1.217 59.296 58.100 -0.035 0.000 1.309 20 Y CB -1.783 36.683 38.460 0.009 0.000 1.408 20 Y HN 2.161 nan 8.280 nan 0.000 0.544 21 G N -0.583 107.982 108.800 -0.392 0.000 2.175 21 G HA2 -0.386 3.570 3.960 -0.007 0.000 0.265 21 G HA3 -0.386 3.570 3.960 -0.007 0.000 0.265 21 G C 0.543 175.026 174.900 -0.696 0.000 0.979 21 G CA 0.227 44.531 45.100 -1.326 0.000 0.663 21 G HN 0.470 nan 8.290 nan 0.000 0.533 22 R N 0.617 120.941 120.500 -0.293 0.000 3.171 22 R HA 0.384 4.720 4.340 -0.007 0.000 0.241 22 R C 0.391 176.599 176.300 -0.155 0.000 1.421 22 R CA -0.399 55.607 56.100 -0.157 0.000 1.444 22 R CB -1.198 29.067 30.300 -0.059 0.000 1.247 22 R HN 0.278 nan 8.270 nan 0.000 0.636 23 c N 4.991 123.483 118.600 -0.180 0.000 2.611 23 c HA 0.099 4.664 4.570 -0.007 0.000 0.416 23 c C -1.409 172.619 174.090 -0.103 0.000 1.366 23 c CA -0.576 55.669 56.329 -0.140 0.000 1.761 23 c CB 0.469 42.903 42.510 -0.126 0.000 2.619 23 c HN 0.570 nan 8.230 nan 0.000 0.606 24 P HA -0.005 nan 4.420 nan 0.000 0.271 24 P C -0.575 176.680 177.300 -0.075 0.000 1.244 24 P CA -0.009 63.047 63.100 -0.073 0.000 0.793 24 P CB 0.388 32.050 31.700 -0.064 0.000 0.984 25 N N -0.649 118.007 118.700 -0.073 0.000 2.412 25 N HA 0.202 4.938 4.740 -0.007 0.000 0.254 25 N C 1.440 176.898 175.510 -0.087 0.000 1.232 25 N CA 1.736 54.733 53.050 -0.088 0.000 0.880 25 N CB -0.309 38.118 38.487 -0.100 0.000 1.076 25 N HN 0.762 nan 8.380 nan 0.000 0.458 26 G N 0.785 109.526 108.800 -0.098 0.000 2.205 26 G HA2 -0.287 3.668 3.960 -0.007 0.000 0.261 26 G HA3 -0.287 3.668 3.960 -0.007 0.000 0.261 26 G C 0.114 174.984 174.900 -0.050 0.000 0.980 26 G CA 0.647 45.700 45.100 -0.078 0.000 0.632 26 G HN 0.729 nan 8.290 nan 0.000 0.533 27 T N -1.936 112.581 114.554 -0.063 0.000 2.912 27 T HA 0.783 5.129 4.350 -0.007 0.000 0.288 27 T C -0.392 174.264 174.700 -0.073 0.000 1.030 27 T CA -0.382 61.679 62.100 -0.065 0.000 1.020 27 T CB 2.979 71.795 68.868 -0.086 0.000 1.056 27 T HN 0.725 nan 8.240 nan 0.000 0.480 28 R N 0.560 121.017 120.500 -0.072 0.000 2.698 28 R HA 0.634 4.970 4.340 -0.007 0.000 0.275 28 R C -0.856 175.408 176.300 -0.059 0.000 1.001 28 R CA -0.842 55.218 56.100 -0.066 0.000 0.896 28 R CB 1.888 32.150 30.300 -0.062 0.000 1.218 28 R HN 0.962 nan 8.270 nan 0.000 0.462 29 A N 4.042 126.852 122.820 -0.017 0.000 2.561 29 A HA 0.065 4.380 4.320 -0.007 0.000 0.251 29 A C 0.087 177.716 177.584 0.074 0.000 1.062 29 A CA -0.160 51.914 52.037 0.062 0.000 0.761 29 A CB -0.253 18.890 19.000 0.239 0.000 0.986 29 A HN 0.575 nan 8.150 nan 0.000 0.510 30 L N 4.246 125.508 121.223 0.065 0.000 2.455 30 L HA 0.393 4.729 4.340 -0.007 0.000 0.272 30 L C 0.996 177.957 176.870 0.153 0.000 1.174 30 L CA 1.074 55.953 54.840 0.064 0.000 0.869 30 L CB 0.360 42.457 42.059 0.064 0.000 1.130 30 L HN 0.853 nan 8.230 nan 0.000 0.474 31 T N 1.947 116.574 114.554 0.121 0.000 2.881 31 T HA 0.402 4.748 4.350 -0.007 0.000 0.278 31 T C 1.334 176.120 174.700 0.143 0.000 0.982 31 T CA -0.123 62.083 62.100 0.176 0.000 0.989 31 T CB 1.072 70.037 68.868 0.161 0.000 1.058 31 T HN 0.709 nan 8.240 nan 0.000 0.529 32 V N -0.162 119.836 119.914 0.140 0.000 2.407 32 V HA 0.170 4.286 4.120 -0.007 0.000 0.245 32 V C 3.019 179.165 176.094 0.087 0.000 1.041 32 V CA 1.425 63.798 62.300 0.122 0.000 1.040 32 V CB -1.948 29.938 31.823 0.105 0.000 0.671 32 V HN 1.031 nan 8.190 nan 0.000 0.455 33 A N 0.469 123.330 122.820 0.069 0.000 2.032 33 A HA -0.239 4.077 4.320 -0.007 0.000 0.221 33 A C 2.118 179.714 177.584 0.021 0.000 1.165 33 A CA 2.235 54.296 52.037 0.039 0.000 0.645 33 A CB -0.555 18.463 19.000 0.030 0.000 0.807 33 A HN 0.754 nan 8.150 nan 0.000 0.453 34 E N -1.085 119.129 120.200 0.022 0.000 2.030 34 E HA -0.056 4.290 4.350 -0.007 0.000 0.189 34 E C 1.942 178.548 176.600 0.009 0.000 0.974 34 E CA 0.835 57.228 56.400 -0.011 0.000 0.807 34 E CB -0.294 29.384 29.700 -0.036 0.000 0.771 34 E HN 0.443 nan 8.360 nan 0.000 0.451 35 L N 1.588 122.846 121.223 0.058 0.000 2.079 35 L HA -0.145 4.191 4.340 -0.007 0.000 0.210 35 L C 2.209 179.126 176.870 0.079 0.000 1.081 35 L CA 1.717 56.608 54.840 0.086 0.000 0.752 35 L CB -0.355 41.807 42.059 0.172 0.000 0.896 35 L HN -0.094 nan 8.230 nan 0.000 0.433 36 R N -0.546 120.001 120.500 0.079 0.000 2.120 36 R HA -0.048 4.288 4.340 -0.007 0.000 0.234 36 R C 2.154 178.477 176.300 0.038 0.000 1.123 36 R CA 1.392 57.533 56.100 0.069 0.000 0.975 36 R CB -0.741 29.596 30.300 0.061 0.000 0.866 36 R HN 0.532 nan 8.270 nan 0.000 0.446 37 G N -0.715 108.095 108.800 0.018 0.000 2.494 37 G HA2 -0.157 3.799 3.960 -0.007 0.000 0.216 37 G HA3 -0.157 3.799 3.960 -0.007 0.000 0.216 37 G C 0.470 175.362 174.900 -0.013 0.000 1.140 37 G CA -0.163 44.935 45.100 -0.002 0.000 0.801 37 G HN 0.244 nan 8.290 nan 0.000 0.536 38 N N 1.418 120.107 118.700 -0.018 0.000 2.663 38 N HA 0.301 5.037 4.740 -0.007 0.000 0.250 38 N C 1.633 177.131 175.510 -0.019 0.000 1.129 38 N CA 0.291 53.320 53.050 -0.035 0.000 0.995 38 N CB 0.995 39.446 38.487 -0.059 0.000 1.324 38 N HN 0.096 nan 8.380 nan 0.000 0.512 39 A N 3.887 126.700 122.820 -0.013 0.000 1.869 39 A HA -0.250 4.066 4.320 -0.007 0.000 0.218 39 A C 1.897 179.476 177.584 -0.009 0.000 1.203 39 A CA 1.722 53.757 52.037 -0.003 0.000 0.638 39 A CB -0.459 18.539 19.000 -0.004 0.000 0.831 39 A HN 0.692 nan 8.150 nan 0.000 0.450 40 E N -0.346 119.841 120.200 -0.021 0.000 2.070 40 E HA -0.178 4.168 4.350 -0.007 0.000 0.197 40 E C 1.994 178.577 176.600 -0.029 0.000 1.004 40 E CA 1.165 57.551 56.400 -0.023 0.000 0.805 40 E CB -0.306 29.372 29.700 -0.036 0.000 0.744 40 E HN 0.567 nan 8.360 nan 0.000 0.451 41 L N 0.773 121.958 121.223 -0.063 0.000 1.989 41 L HA -0.305 4.031 4.340 -0.007 0.000 0.211 41 L C 2.227 179.044 176.870 -0.089 0.000 1.071 41 L CA 1.761 56.533 54.840 -0.113 0.000 0.749 41 L CB -0.397 41.605 42.059 -0.096 0.000 0.890 41 L HN 0.307 nan 8.230 nan 0.000 0.431 42 Q N -0.854 118.927 119.800 -0.033 0.000 2.014 42 Q HA -0.247 4.088 4.340 -0.007 0.000 0.207 42 Q C 1.907 177.909 176.000 0.004 0.000 0.993 42 Q CA 2.531 58.342 55.803 0.012 0.000 0.850 42 Q CB -0.551 28.223 28.738 0.060 0.000 0.916 42 Q HN 0.534 nan 8.270 nan 0.000 0.417 43 T N 0.542 115.097 114.554 0.003 0.000 2.737 43 T HA -0.232 4.114 4.350 -0.007 0.000 0.269 43 T C 1.530 176.205 174.700 -0.041 0.000 1.040 43 T CA 1.623 63.718 62.100 -0.008 0.000 1.142 43 T CB -0.537 68.329 68.868 -0.004 0.000 0.861 43 T HN 0.381 nan 8.240 nan 0.000 0.456 44 Y N 1.377 121.574 120.300 -0.171 0.000 2.224 44 Y HA -0.105 4.441 4.550 -0.006 0.000 0.289 44 Y C 1.975 177.715 175.900 -0.267 0.000 1.146 44 Y CA 0.836 58.796 58.100 -0.233 0.000 1.182 44 Y CB -0.375 37.886 38.460 -0.332 0.000 0.983 44 Y HN 0.011 nan 8.280 nan 0.000 0.524 45 L N 0.657 121.748 121.223 -0.219 0.000 1.994 45 L HA -0.219 4.116 4.340 -0.007 0.000 0.208 45 L C 2.536 179.344 176.870 -0.104 0.000 1.071 45 L CA 1.603 56.289 54.840 -0.257 0.000 0.745 45 L CB -1.460 40.429 42.059 -0.283 0.000 0.892 45 L HN 0.221 nan 8.230 nan 0.000 0.431 46 R N 0.032 120.525 120.500 -0.011 0.000 2.133 46 R HA -0.194 4.142 4.340 -0.007 0.000 0.247 46 R C 1.989 178.252 176.300 -0.062 0.000 1.151 46 R CA 1.319 57.431 56.100 0.020 0.000 0.971 46 R CB -0.379 29.926 30.300 0.008 0.000 0.866 46 R HN 0.616 nan 8.270 nan 0.000 0.447 47 Q N -1.045 118.656 119.800 -0.166 0.000 2.392 47 Q HA 0.024 4.360 4.340 -0.007 0.000 0.203 47 Q C 1.385 177.236 176.000 -0.249 0.000 0.917 47 Q CA 0.332 56.016 55.803 -0.198 0.000 0.939 47 Q CB 0.312 28.914 28.738 -0.226 0.000 1.063 47 Q HN 0.170 nan 8.270 nan 0.000 0.516 48 I N -0.729 119.656 120.570 -0.309 0.000 4.139 48 I HA 0.051 4.217 4.170 -0.007 0.000 0.320 48 I C -0.026 176.048 176.117 -0.072 0.000 1.290 48 I CA 0.561 61.696 61.300 -0.276 0.000 1.253 48 I CB 0.993 38.680 38.000 -0.522 0.000 1.122 48 I HN -0.228 nan 8.210 nan 0.000 0.421 49 T N 6.089 120.657 114.554 0.023 0.000 2.751 49 T HA 0.243 4.589 4.350 -0.007 0.000 0.290 49 T C -2.403 172.397 174.700 0.167 0.000 0.919 49 T CA -0.899 61.342 62.100 0.235 0.000 1.136 49 T CB 0.097 69.230 68.868 0.441 0.000 0.875 49 T HN 0.204 nan 8.240 nan 0.000 0.532 50 P HA 0.197 nan 4.420 nan 0.000 0.274 50 P C 0.546 177.895 177.300 0.082 0.000 1.246 50 P CA -0.457 62.706 63.100 0.105 0.000 0.795 50 P CB 0.536 32.309 31.700 0.121 0.000 1.006 51 G N 0.430 109.237 108.800 0.012 0.000 2.265 51 G HA2 0.027 3.982 3.960 -0.007 0.000 0.240 51 G HA3 0.027 3.982 3.960 -0.007 0.000 0.240 51 G C -0.434 174.494 174.900 0.047 0.000 1.270 51 G CA -0.365 44.666 45.100 -0.116 0.000 0.901 51 G HN 0.632 nan 8.290 nan 0.000 0.507 52 W N 0.494 121.756 121.300 -0.063 0.000 4.435 52 W HA -0.207 4.448 4.660 -0.007 0.000 0.351 52 W C 0.679 177.322 176.519 0.207 0.000 1.319 52 W CA 0.350 57.662 57.345 -0.054 0.000 0.791 52 W CB -2.105 27.214 29.460 -0.235 0.000 2.419 52 W HN 0.569 nan 8.180 nan 0.000 1.406 53 S N 0.351 116.193 115.700 0.237 0.000 2.525 53 S HA 0.664 5.129 4.470 -0.007 0.000 0.290 53 S C -0.259 174.095 174.600 -0.409 0.000 1.152 53 S CA -0.751 57.402 58.200 -0.078 0.000 1.072 53 S CB 1.959 65.073 63.200 -0.142 0.000 1.027 53 S HN 0.144 nan 8.310 nan 0.000 0.500 54 I N 2.791 123.001 120.570 -0.601 0.000 2.437 54 I HA 0.508 4.674 4.170 -0.007 0.000 0.298 54 I C -1.697 173.893 176.117 -0.878 0.000 0.984 54 I CA -0.566 60.289 61.300 -0.742 0.000 1.214 54 I CB 0.651 38.120 38.000 -0.885 0.000 1.365 54 I HN 0.497 nan 8.210 nan 0.000 0.469 55 Y N 4.834 124.996 120.300 -0.229 0.000 2.391 55 Y HA 0.657 5.203 4.550 -0.007 0.000 0.341 55 Y C 0.582 176.326 175.900 -0.260 0.000 0.965 55 Y CA -1.141 56.800 58.100 -0.266 0.000 1.067 55 Y CB 1.907 40.048 38.460 -0.531 0.000 1.199 55 Y HN 0.658 nan 8.280 nan 0.000 0.450 56 G N 2.802 111.650 108.800 0.081 0.000 2.444 56 G HA2 0.549 4.505 3.960 -0.007 0.000 0.268 56 G HA3 0.549 4.505 3.960 -0.007 0.000 0.268 56 G C -1.013 173.933 174.900 0.077 0.000 1.203 56 G CA -0.118 45.092 45.100 0.183 0.000 0.835 56 G HN 0.404 nan 8.290 nan 0.000 0.543 57 L N -0.342 121.001 121.223 0.200 0.000 2.251 57 L HA 0.396 4.732 4.340 -0.007 0.000 0.244 57 L C 0.980 178.110 176.870 0.434 0.000 1.095 57 L CA -0.815 54.170 54.840 0.243 0.000 0.910 57 L CB 0.979 43.133 42.059 0.158 0.000 1.516 57 L HN 0.554 nan 8.230 nan 0.000 0.429 58 Y N 0.140 120.605 120.300 0.276 0.000 2.130 58 Y HA -0.111 4.436 4.550 -0.006 0.000 0.287 58 Y C 1.485 177.403 175.900 0.030 0.000 1.124 58 Y CA 1.797 60.026 58.100 0.215 0.000 1.118 58 Y CB 0.125 38.677 38.460 0.153 0.000 0.994 58 Y HN 0.613 nan 8.280 nan 0.000 0.497 59 D N -0.166 120.212 120.400 -0.037 0.000 1.992 59 D HA 0.064 4.700 4.640 -0.007 0.000 0.280 59 D C 1.256 177.504 176.300 -0.087 0.000 1.060 59 D CA 1.003 54.907 54.000 -0.159 0.000 0.877 59 D CB -1.052 39.745 40.800 -0.006 0.000 1.010 59 D HN 0.371 nan 8.370 nan 0.000 0.385 60 G N -0.513 108.286 108.800 -0.001 0.000 2.468 60 G HA2 0.386 4.341 3.960 -0.007 0.000 0.264 60 G HA3 0.386 4.341 3.960 -0.007 0.000 0.264 60 G C -0.326 174.606 174.900 0.054 0.000 1.460 60 G CA 0.091 45.202 45.100 0.019 0.000 1.060 60 G HN 0.395 nan 8.290 nan 0.000 0.543 61 T N -3.146 111.434 114.554 0.044 0.000 2.907 61 T HA 0.522 4.868 4.350 -0.007 0.000 0.292 61 T C -1.500 173.219 174.700 0.032 0.000 1.043 61 T CA -0.549 61.566 62.100 0.025 0.000 1.003 61 T CB 2.046 70.908 68.868 -0.010 0.000 1.084 61 T HN 0.522 nan 8.240 nan 0.000 0.483 62 Y N 2.838 123.064 120.300 -0.123 0.000 2.326 62 Y HA 0.597 5.144 4.550 -0.006 0.000 0.331 62 Y C -1.054 174.807 175.900 -0.064 0.000 0.962 62 Y CA -1.575 56.504 58.100 -0.036 0.000 1.167 62 Y CB 0.772 39.252 38.460 0.034 0.000 1.148 62 Y HN 0.810 nan 8.280 nan 0.000 0.463 63 L N 4.606 125.498 121.223 -0.551 0.000 2.334 63 L HA 0.809 5.144 4.340 -0.007 0.000 0.277 63 L C 0.815 177.437 176.870 -0.414 0.000 1.075 63 L CA -1.050 53.496 54.840 -0.490 0.000 0.804 63 L CB 0.912 42.649 42.059 -0.537 0.000 1.174 63 L HN 0.802 nan 8.230 nan 0.000 0.438 64 G N 1.396 110.169 108.800 -0.044 0.000 2.414 64 G HA2 0.144 4.099 3.960 -0.007 0.000 0.236 64 G HA3 0.144 4.099 3.960 -0.007 0.000 0.236 64 G C 0.783 175.666 174.900 -0.028 0.000 1.293 64 G CA -0.290 44.865 45.100 0.092 0.000 0.869 64 G HN 0.913 nan 8.290 nan 0.000 0.556 65 Q N 1.806 121.575 119.800 -0.051 0.000 2.404 65 Q HA -0.226 4.110 4.340 -0.007 0.000 0.214 65 Q C 2.271 178.088 176.000 -0.305 0.000 0.992 65 Q CA 2.111 57.835 55.803 -0.132 0.000 0.899 65 Q CB -0.917 27.779 28.738 -0.071 0.000 0.921 65 Q HN 0.638 nan 8.270 nan 0.000 0.453 66 A N -0.105 122.389 122.820 -0.543 0.000 1.969 66 A HA -0.106 4.210 4.320 -0.007 0.000 0.218 66 A C 1.208 178.065 177.584 -1.211 0.000 1.169 66 A CA 1.016 52.345 52.037 -1.179 0.000 0.635 66 A CB -0.657 16.983 19.000 -2.266 0.000 0.810 66 A HN 0.486 nan 8.150 nan 0.000 0.445 67 Y N -0.660 119.235 120.300 -0.675 0.000 2.471 67 Y HA 0.335 4.880 4.550 -0.007 0.000 0.286 67 Y C 1.821 177.576 175.900 -0.242 0.000 1.188 67 Y CA 0.420 58.323 58.100 -0.328 0.000 1.286 67 Y CB -0.055 38.317 38.460 -0.146 0.000 1.072 67 Y HN 0.448 nan 8.280 nan 0.000 0.517 68 G N -0.821 107.884 108.800 -0.157 0.000 2.176 68 G HA2 -0.137 3.818 3.960 -0.007 0.000 0.232 68 G HA3 -0.137 3.818 3.960 -0.007 0.000 0.232 68 G C 0.649 175.484 174.900 -0.108 0.000 0.986 68 G CA -0.040 44.994 45.100 -0.111 0.000 0.643 68 G HN 1.028 nan 8.290 nan 0.000 0.522 69 G N -0.497 108.212 108.800 -0.152 0.000 2.540 69 G HA2 0.079 4.035 3.960 -0.007 0.000 0.260 69 G HA3 0.079 4.035 3.960 -0.007 0.000 0.260 69 G C -0.261 174.437 174.900 -0.337 0.000 0.993 69 G CA 0.395 45.334 45.100 -0.269 0.000 1.327 69 G HN 1.234 nan 8.290 nan 0.000 0.485 70 I N 2.162 122.457 120.570 -0.459 0.000 2.608 70 I HA 0.440 4.606 4.170 -0.007 0.000 0.295 70 I C 0.702 176.694 176.117 -0.209 0.000 1.049 70 I CA -1.571 59.570 61.300 -0.265 0.000 1.063 70 I CB 2.014 39.937 38.000 -0.127 0.000 1.248 70 I HN 0.317 nan 8.210 nan 0.000 0.424 71 I N 5.780 126.358 120.570 0.013 0.000 2.243 71 I HA 0.137 4.303 4.170 -0.007 0.000 0.297 71 I C 0.618 176.762 176.117 0.045 0.000 1.161 71 I CA -0.187 61.190 61.300 0.129 0.000 1.298 71 I CB -0.115 37.998 38.000 0.189 0.000 1.475 71 I HN 0.301 nan 8.210 nan 0.000 0.561 72 K N 5.519 125.921 120.400 0.002 0.000 2.258 72 K HA 0.136 4.452 4.320 -0.007 0.000 0.284 72 K C 0.172 176.776 176.600 0.006 0.000 1.051 72 K CA -0.602 55.677 56.287 -0.014 0.000 0.923 72 K CB 0.876 33.344 32.500 -0.053 0.000 1.046 72 K HN 0.396 nan 8.250 nan 0.000 0.474 73 D N 1.652 122.056 120.400 0.006 0.000 2.192 73 D HA 0.163 4.799 4.640 -0.007 0.000 0.238 73 D C -0.374 175.918 176.300 -0.014 0.000 1.348 73 D CA 1.045 55.046 54.000 0.002 0.000 0.938 73 D CB 0.677 41.475 40.800 -0.003 0.000 1.256 73 D HN 0.766 nan 8.370 nan 0.000 0.529 74 A N -0.448 122.351 122.820 -0.035 0.000 2.586 74 A HA 0.281 4.596 4.320 -0.007 0.000 0.303 74 A C -2.847 174.667 177.584 -0.117 0.000 0.915 74 A CA -0.971 51.029 52.037 -0.062 0.000 0.626 74 A CB 0.328 19.301 19.000 -0.046 0.000 1.331 74 A HN 0.329 nan 8.150 nan 0.000 0.424 75 P HA 0.384 nan 4.420 nan 0.000 0.274 75 P C -2.696 174.387 177.300 -0.362 0.000 1.231 75 P CA -1.079 61.895 63.100 -0.210 0.000 0.790 75 P CB -0.152 31.451 31.700 -0.161 0.000 0.951 76 P HA -0.130 nan 4.420 nan 0.000 0.257 76 P C 0.912 177.776 177.300 -0.727 0.000 1.162 76 P CA 1.369 63.943 63.100 -0.878 0.000 0.762 76 P CB -0.600 30.666 31.700 -0.724 0.000 0.753 77 G N 3.043 111.238 108.800 -1.008 0.000 2.249 77 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.273 77 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.273 77 G C 0.941 175.333 174.900 -0.848 0.000 1.036 77 G CA 0.276 44.464 45.100 -1.521 0.000 0.824 77 G HN 0.734 nan 8.290 nan 0.000 0.504 78 A N -0.195 122.321 122.820 -0.507 0.000 1.878 78 A HA 0.481 4.796 4.320 -0.007 0.000 0.213 78 A C 2.633 180.143 177.584 -0.123 0.000 1.192 78 A CA 1.757 53.639 52.037 -0.257 0.000 0.619 78 A CB -0.658 18.230 19.000 -0.187 0.000 0.837 78 A HN 1.549 nan 8.150 nan 0.000 0.446 79 G N -1.429 107.367 108.800 -0.007 0.000 2.653 79 G HA2 -0.039 3.917 3.960 -0.007 0.000 0.212 79 G HA3 -0.039 3.917 3.960 -0.007 0.000 0.212 79 G C 0.887 176.053 174.900 0.442 0.000 1.138 79 G CA 0.450 45.701 45.100 0.253 0.000 0.782 79 G HN 0.339 nan 8.290 nan 0.000 0.535 80 F N 1.238 121.211 119.950 0.037 0.000 2.502 80 F HA 0.096 4.619 4.527 -0.007 0.000 0.298 80 F C 2.606 178.436 175.800 0.051 0.000 1.111 80 F CA -0.786 57.261 58.000 0.079 0.000 1.445 80 F CB -0.489 38.547 39.000 0.059 0.000 1.081 80 F HN 0.305 nan 8.300 nan 0.000 0.558 81 I N -2.760 117.835 120.570 0.042 0.000 2.530 81 I HA -0.213 3.952 4.170 -0.007 0.000 0.257 81 I C 0.192 176.216 176.117 -0.155 0.000 1.179 81 I CA 0.959 62.132 61.300 -0.212 0.000 1.440 81 I CB -0.997 36.705 38.000 -0.496 0.000 1.087 81 I HN -0.174 nan 8.210 nan 0.000 0.440 82 Y N 1.081 121.527 120.300 0.244 0.000 2.352 82 Y HA 0.400 4.945 4.550 -0.008 0.000 0.326 82 Y C 1.644 177.765 175.900 0.367 0.000 1.166 82 Y CA -0.920 57.342 58.100 0.270 0.000 1.182 82 Y CB 0.670 39.207 38.460 0.128 0.000 1.216 82 Y HN -0.132 nan 8.280 nan 0.000 0.474 83 R N 0.656 121.429 120.500 0.455 0.000 2.088 83 R HA -0.129 4.207 4.340 -0.007 0.000 0.232 83 R C -0.041 176.213 176.300 -0.076 0.000 1.136 83 R CA 1.329 57.289 56.100 -0.232 0.000 0.926 83 R CB -0.037 30.148 30.300 -0.190 0.000 0.837 83 R HN 0.633 nan 8.270 nan 0.000 0.429 84 E N 1.758 122.040 120.200 0.136 0.000 2.383 84 E HA 0.023 4.369 4.350 -0.007 0.000 0.257 84 E C -0.956 175.789 176.600 0.240 0.000 1.079 84 E CA 0.617 57.174 56.400 0.262 0.000 0.934 84 E CB 1.177 31.254 29.700 0.627 0.000 0.978 84 E HN 0.252 nan 8.360 nan 0.000 0.462 85 T N 3.922 118.552 114.554 0.126 0.000 2.824 85 T HA 0.347 4.693 4.350 -0.007 0.000 0.282 85 T C -0.137 174.664 174.700 0.168 0.000 0.993 85 T CA -0.649 61.492 62.100 0.069 0.000 0.967 85 T CB 0.485 69.296 68.868 -0.095 0.000 0.960 85 T HN 0.113 nan 8.240 nan 0.000 0.441 86 F N 2.334 122.239 119.950 -0.074 0.000 2.466 86 F HA 0.350 4.872 4.527 -0.007 0.000 0.363 86 F C 0.687 176.301 175.800 -0.309 0.000 1.109 86 F CA -1.605 56.241 58.000 -0.257 0.000 1.161 86 F CB -0.633 38.272 39.000 -0.157 0.000 1.117 86 F HN 0.486 nan 8.300 nan 0.000 0.539 87 c N 5.466 123.896 118.600 -0.284 0.000 2.562 87 c HA 0.846 5.412 4.570 -0.007 0.000 0.332 87 c C 0.188 174.042 174.090 -0.392 0.000 1.201 87 c CA -0.967 55.206 56.329 -0.260 0.000 1.803 87 c CB 1.638 44.029 42.510 -0.198 0.000 2.328 87 c HN 0.746 nan 8.230 nan 0.000 0.500 88 I N -0.483 119.944 120.570 -0.239 0.000 2.686 88 I HA 0.623 4.789 4.170 -0.007 0.000 0.295 88 I C -0.069 175.997 176.117 -0.084 0.000 1.114 88 I CA -0.204 60.975 61.300 -0.202 0.000 1.038 88 I CB 2.180 40.073 38.000 -0.179 0.000 1.238 88 I HN 0.697 nan 8.210 nan 0.000 0.420 89 T N 0.537 115.070 114.554 -0.035 0.000 2.884 89 T HA 0.181 4.527 4.350 -0.007 0.000 0.298 89 T C 1.223 175.993 174.700 0.116 0.000 0.998 89 T CA 0.089 62.206 62.100 0.028 0.000 1.124 89 T CB 0.843 69.737 68.868 0.044 0.000 0.931 89 T HN 0.832 nan 8.240 nan 0.000 0.531 90 T N 0.782 115.407 114.554 0.118 0.000 3.113 90 T HA 0.130 4.476 4.350 -0.007 0.000 0.263 90 T C 0.642 175.512 174.700 0.284 0.000 1.143 90 T CA -0.079 62.143 62.100 0.202 0.000 1.090 90 T CB -0.388 68.550 68.868 0.116 0.000 0.922 90 T HN 0.718 nan 8.240 nan 0.000 0.521 91 I N 1.220 121.947 120.570 0.262 0.000 2.339 91 I HA 0.492 4.658 4.170 -0.007 0.000 0.290 91 I C -1.387 174.862 176.117 0.221 0.000 0.994 91 I CA -1.661 59.807 61.300 0.280 0.000 1.191 91 I CB 1.224 39.406 38.000 0.303 0.000 1.343 91 I HN 0.096 nan 8.210 nan 0.000 0.458 92 Y N 8.183 128.434 120.300 -0.081 0.000 2.335 92 Y HA 0.432 4.978 4.550 -0.006 0.000 0.338 92 Y C -0.652 175.195 175.900 -0.088 0.000 0.977 92 Y CA -1.219 56.851 58.100 -0.050 0.000 1.114 92 Y CB 1.039 39.457 38.460 -0.069 0.000 1.182 92 Y HN 0.369 nan 8.280 nan 0.000 0.463 93 K N 5.605 125.805 120.400 -0.335 0.000 2.183 93 K HA 0.123 4.439 4.320 -0.007 0.000 0.272 93 K C 0.960 177.126 176.600 -0.724 0.000 1.113 93 K CA 0.168 56.233 56.287 -0.370 0.000 0.949 93 K CB 0.566 32.958 32.500 -0.179 0.000 1.365 93 K HN 0.875 nan 8.250 nan 0.000 0.420 94 T N 0.522 114.672 114.554 -0.673 0.000 2.699 94 T HA -0.185 4.161 4.350 -0.007 0.000 0.268 94 T C 1.416 175.914 174.700 -0.338 0.000 1.036 94 T CA 1.823 63.566 62.100 -0.595 0.000 1.147 94 T CB -0.036 68.682 68.868 -0.250 0.000 0.862 94 T HN 0.851 nan 8.240 nan 0.000 0.446 95 G N 0.184 108.849 108.800 -0.224 0.000 2.258 95 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.233 95 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.233 95 G C 0.146 174.999 174.900 -0.078 0.000 1.006 95 G CA 0.143 45.169 45.100 -0.124 0.000 0.620 95 G HN 0.547 nan 8.290 nan 0.000 0.511 96 Q N 1.837 121.586 119.800 -0.085 0.000 2.428 96 Q HA 0.260 4.595 4.340 -0.007 0.000 0.276 96 Q C -1.805 174.175 176.000 -0.034 0.000 1.059 96 Q CA -0.369 55.404 55.803 -0.050 0.000 0.923 96 Q CB 0.792 29.486 28.738 -0.073 0.000 1.283 96 Q HN 0.394 nan 8.270 nan 0.000 0.447 97 P HA 0.096 nan 4.420 nan 0.000 0.275 97 P C -1.425 175.887 177.300 0.021 0.000 1.228 97 P CA -0.201 62.901 63.100 0.003 0.000 0.786 97 P CB 0.644 32.345 31.700 0.002 0.000 0.927 98 A N 2.354 125.188 122.820 0.022 0.000 2.505 98 A HA 0.475 4.791 4.320 -0.007 0.000 0.271 98 A C 0.408 178.001 177.584 0.015 0.000 1.112 98 A CA 0.411 52.478 52.037 0.050 0.000 0.781 98 A CB -1.221 17.826 19.000 0.079 0.000 1.059 98 A HN 0.772 nan 8.150 nan 0.000 0.508 99 A N 2.713 125.529 122.820 -0.006 0.000 2.608 99 A HA 0.573 4.889 4.320 -0.007 0.000 0.292 99 A C -0.984 176.433 177.584 -0.279 0.000 1.066 99 A CA -0.617 51.328 52.037 -0.154 0.000 0.676 99 A CB 0.698 19.555 19.000 -0.238 0.000 1.277 99 A HN 0.764 nan 8.150 nan 0.000 0.413 100 D N 0.435 120.668 120.400 -0.279 0.000 2.358 100 D HA 0.495 5.131 4.640 -0.007 0.000 0.258 100 D C -0.374 175.755 176.300 -0.285 0.000 1.223 100 D CA 1.049 54.924 54.000 -0.207 0.000 0.886 100 D CB 0.079 40.755 40.800 -0.207 0.000 1.120 100 D HN 0.500 nan 8.370 nan 0.000 0.482 101 H N 2.156 121.240 119.070 0.023 0.000 2.637 101 H HA 0.546 5.097 4.556 -0.008 0.000 0.363 101 H C -0.926 174.355 175.328 -0.078 0.000 1.131 101 H CA -0.868 55.130 56.048 -0.083 0.000 1.183 101 H CB 1.200 30.841 29.762 -0.201 0.000 1.637 101 H HN 0.405 nan 8.280 nan 0.000 0.531 102 Y N -0.587 119.469 120.300 -0.406 0.000 2.609 102 Y HA 0.631 5.177 4.550 -0.007 0.000 0.336 102 Y C -2.238 173.201 175.900 -0.767 0.000 1.129 102 Y CA -1.596 56.206 58.100 -0.495 0.000 1.040 102 Y CB 0.867 39.273 38.460 -0.091 0.000 1.310 102 Y HN 0.510 nan 8.280 nan 0.000 0.460 103 Y N 0.834 121.119 120.300 -0.024 0.000 2.442 103 Y HA 0.711 5.257 4.550 -0.008 0.000 0.344 103 Y C -0.153 175.740 175.900 -0.011 0.000 0.976 103 Y CA -0.989 57.061 58.100 -0.083 0.000 1.040 103 Y CB 2.535 40.962 38.460 -0.056 0.000 1.228 103 Y HN 0.804 nan 8.280 nan 0.000 0.451 104 S N 1.353 117.133 115.700 0.133 0.000 2.704 104 S HA 0.611 5.077 4.470 -0.007 0.000 0.305 104 S C -0.243 174.409 174.600 0.087 0.000 1.107 104 S CA -1.016 57.247 58.200 0.106 0.000 0.993 104 S CB 1.736 65.009 63.200 0.122 0.000 1.110 104 S HN 0.623 nan 8.310 nan 0.000 0.534 105 K N -0.930 119.511 120.400 0.069 0.000 3.281 105 K HA -0.116 4.199 4.320 -0.007 0.000 0.295 105 K C 0.133 176.777 176.600 0.073 0.000 1.233 105 K CA 0.934 57.257 56.287 0.061 0.000 0.866 105 K CB -2.700 29.832 32.500 0.052 0.000 1.265 105 K HN 1.013 nan 8.250 nan 0.000 0.482 106 V N -2.449 117.525 119.914 0.099 0.000 3.262 106 V HA 0.798 4.914 4.120 -0.007 0.000 0.313 106 V C 0.609 176.807 176.094 0.175 0.000 1.070 106 V CA -0.239 62.145 62.300 0.140 0.000 1.049 106 V CB 2.066 34.009 31.823 0.200 0.000 1.157 106 V HN 0.173 nan 8.190 nan 0.000 0.454 107 T N 0.931 115.593 114.554 0.180 0.000 2.901 107 T HA 0.817 5.163 4.350 -0.007 0.000 0.293 107 T C -0.271 174.478 174.700 0.082 0.000 1.084 107 T CA -0.044 62.138 62.100 0.138 0.000 1.008 107 T CB 1.612 70.505 68.868 0.041 0.000 1.170 107 T HN 1.360 nan 8.240 nan 0.000 0.509 108 A N 1.797 124.620 122.820 0.005 0.000 2.301 108 A HA 0.838 5.154 4.320 -0.007 0.000 0.312 108 A C 0.351 177.861 177.584 -0.124 0.000 1.182 108 A CA -0.497 51.365 52.037 -0.293 0.000 0.826 108 A CB 0.122 19.054 19.000 -0.114 0.000 1.134 108 A HN 1.092 nan 8.150 nan 0.000 0.501 109 T N -1.132 113.298 114.554 -0.208 0.000 2.802 109 T HA 0.656 5.002 4.350 -0.007 0.000 0.311 109 T C -0.290 174.388 174.700 -0.038 0.000 1.405 109 T CA -0.882 61.209 62.100 -0.016 0.000 1.016 109 T CB 0.934 69.768 68.868 -0.056 0.000 1.352 109 T HN 0.993 nan 8.240 nan 0.000 0.498 110 R N 0.372 120.912 120.500 0.067 0.000 3.322 110 R HA -0.098 4.238 4.340 -0.007 0.000 0.266 110 R C -0.288 176.055 176.300 0.071 0.000 1.072 110 R CA 0.083 56.239 56.100 0.093 0.000 0.715 110 R CB -2.085 28.303 30.300 0.146 0.000 1.199 110 R HN 0.698 nan 8.270 nan 0.000 0.421 111 L N 1.464 122.652 121.223 -0.058 0.000 2.578 111 L HA -0.011 4.325 4.340 -0.007 0.000 0.279 111 L C 0.501 177.309 176.870 -0.104 0.000 1.227 111 L CA 0.470 55.209 54.840 -0.170 0.000 0.900 111 L CB 0.016 41.847 42.059 -0.380 0.000 1.144 111 L HN 0.168 nan 8.230 nan 0.000 0.496 112 L N 4.093 125.240 121.223 -0.126 0.000 2.401 112 L HA 0.942 5.278 4.340 -0.007 0.000 0.266 112 L C -0.920 175.854 176.870 -0.159 0.000 0.991 112 L CA -0.653 54.068 54.840 -0.200 0.000 0.818 112 L CB 1.973 43.757 42.059 -0.459 0.000 1.321 112 L HN 0.543 nan 8.230 nan 0.000 0.413 113 A N 2.621 125.357 122.820 -0.140 0.000 2.456 113 A HA 0.787 5.102 4.320 -0.007 0.000 0.288 113 A C -0.478 177.041 177.584 -0.108 0.000 1.042 113 A CA -0.286 51.688 52.037 -0.105 0.000 0.738 113 A CB 0.944 19.907 19.000 -0.062 0.000 1.266 113 A HN 0.843 nan 8.150 nan 0.000 0.407 114 S N 0.577 116.203 115.700 -0.123 0.000 2.481 114 S HA 0.447 4.913 4.470 -0.007 0.000 0.267 114 S C 1.359 175.887 174.600 -0.121 0.000 1.174 114 S CA 0.349 58.475 58.200 -0.123 0.000 1.027 114 S CB 0.498 63.613 63.200 -0.140 0.000 1.117 114 S HN 0.772 nan 8.310 nan 0.000 0.495 115 T N 1.281 115.752 114.554 -0.138 0.000 2.837 115 T HA 0.107 4.453 4.350 -0.007 0.000 0.242 115 T C 0.438 174.989 174.700 -0.248 0.000 1.044 115 T CA 0.660 62.675 62.100 -0.143 0.000 1.202 115 T CB -0.413 68.390 68.868 -0.108 0.000 0.905 115 T HN 0.296 nan 8.240 nan 0.000 0.413 116 N N 1.639 120.120 118.700 -0.364 0.000 3.025 116 N HA 0.444 5.180 4.740 -0.007 0.000 0.315 116 N C -0.861 174.169 175.510 -0.799 0.000 1.511 116 N CA -0.078 52.500 53.050 -0.786 0.000 1.097 116 N CB 0.820 38.900 38.487 -0.678 0.000 1.395 116 N HN 0.179 nan 8.380 nan 0.000 0.511 117 S N -0.509 114.892 115.700 -0.499 0.000 2.998 117 S HA 0.476 4.942 4.470 -0.007 0.000 0.321 117 S C -0.875 173.610 174.600 -0.191 0.000 1.171 117 S CA -0.816 57.202 58.200 -0.302 0.000 0.882 117 S CB 0.891 63.963 63.200 -0.213 0.000 1.301 117 S HN 0.342 nan 8.310 nan 0.000 0.629 118 R N 0.883 121.277 120.500 -0.178 0.000 2.738 118 R HA 0.442 4.777 4.340 -0.007 0.000 0.268 118 R C -0.456 175.795 176.300 -0.081 0.000 1.062 118 R CA -0.408 55.607 56.100 -0.141 0.000 1.158 118 R CB -0.306 29.825 30.300 -0.281 0.000 1.046 118 R HN 0.429 nan 8.270 nan 0.000 0.493 119 L N 0.877 122.111 121.223 0.017 0.000 2.334 119 L HA 0.496 4.832 4.340 -0.007 0.000 0.275 119 L C -1.150 175.739 176.870 0.032 0.000 1.036 119 L CA -0.205 54.664 54.840 0.047 0.000 0.807 119 L CB 1.587 43.757 42.059 0.185 0.000 1.231 119 L HN 0.848 nan 8.230 nan 0.000 0.438 120 c N 2.598 121.201 118.600 0.004 0.000 3.285 120 c HA 1.024 5.590 4.570 -0.007 0.000 0.320 120 c C -0.265 173.851 174.090 0.043 0.000 1.411 120 c CA -0.252 56.118 56.329 0.068 0.000 1.429 120 c CB 1.336 43.922 42.510 0.128 0.000 1.812 120 c HN 1.205 nan 8.230 nan 0.000 0.454 121 A N 0.035 122.886 122.820 0.052 0.000 2.608 121 A HA 0.758 5.074 4.320 -0.007 0.000 0.292 121 A C -1.907 175.451 177.584 -0.377 0.000 1.066 121 A CA -0.295 51.629 52.037 -0.189 0.000 0.676 121 A CB 0.849 19.586 19.000 -0.438 0.000 1.277 121 A HN 0.831 nan 8.150 nan 0.000 0.413 122 V N 1.677 121.274 119.914 -0.529 0.000 2.334 122 V HA 0.440 4.556 4.120 -0.007 0.000 0.281 122 V C -1.035 174.668 176.094 -0.651 0.000 1.016 122 V CA -0.140 61.752 62.300 -0.681 0.000 0.832 122 V CB 0.424 31.833 31.823 -0.690 0.000 0.999 122 V HN 0.624 nan 8.190 nan 0.000 0.439 123 F N 4.081 123.875 119.950 -0.259 0.000 2.420 123 F HA 0.540 5.062 4.527 -0.009 0.000 0.352 123 F C 0.301 176.004 175.800 -0.162 0.000 1.108 123 F CA -0.393 57.523 58.000 -0.139 0.000 1.162 123 F CB 1.388 40.345 39.000 -0.072 0.000 1.118 123 F HN 0.173 nan 8.300 nan 0.000 0.510 124 V N 4.371 124.286 119.914 0.003 0.000 2.555 124 V HA 0.509 4.625 4.120 -0.007 0.000 0.302 124 V C -0.279 175.828 176.094 0.021 0.000 1.038 124 V CA -1.073 61.215 62.300 -0.020 0.000 0.887 124 V CB 1.897 33.691 31.823 -0.049 0.000 0.991 124 V HN 0.684 nan 8.190 nan 0.000 0.434 125 R N 2.927 123.434 120.500 0.012 0.000 2.445 125 R HA 0.374 4.709 4.340 -0.007 0.000 0.308 125 R C -0.127 176.180 176.300 0.012 0.000 0.961 125 R CA -0.374 55.740 56.100 0.023 0.000 0.862 125 R CB 0.953 31.269 30.300 0.026 0.000 1.144 125 R HN 1.016 nan 8.270 nan 0.000 0.447 126 D N 2.822 123.230 120.400 0.014 0.000 2.764 126 D HA -0.243 4.393 4.640 -0.007 0.000 0.223 126 D C 0.760 177.063 176.300 0.005 0.000 1.207 126 D CA 1.457 55.463 54.000 0.009 0.000 0.614 126 D CB -1.198 39.608 40.800 0.011 0.000 1.007 126 D HN 0.952 nan 8.370 nan 0.000 0.407 127 G N -0.605 108.196 108.800 0.002 0.000 2.420 127 G HA2 -0.355 3.601 3.960 -0.007 0.000 0.221 127 G HA3 -0.355 3.601 3.960 -0.007 0.000 0.221 127 G C 0.186 175.088 174.900 0.002 0.000 1.117 127 G CA 0.235 45.336 45.100 0.001 0.000 0.657 127 G HN 1.020 nan 8.290 nan 0.000 0.512 128 Q N 1.499 121.301 119.800 0.003 0.000 2.296 128 Q HA 0.570 4.906 4.340 -0.007 0.000 0.262 128 Q C 0.405 176.402 176.000 -0.006 0.000 0.981 128 Q CA 0.249 56.055 55.803 0.005 0.000 0.905 128 Q CB 1.245 29.986 28.738 0.004 0.000 1.186 128 Q HN 0.975 nan 8.270 nan 0.000 0.399 129 S N 2.537 118.238 115.700 0.002 0.000 2.533 129 S HA 0.117 4.582 4.470 -0.007 0.000 0.282 129 S C 0.561 175.130 174.600 -0.051 0.000 1.304 129 S CA -0.579 57.598 58.200 -0.037 0.000 1.063 129 S CB 0.975 64.193 63.200 0.031 0.000 0.881 129 S HN 0.563 nan 8.310 nan 0.000 0.493 130 V N 3.667 123.512 119.914 -0.116 0.000 2.602 130 V HA 0.444 4.560 4.120 -0.007 0.000 0.235 130 V C 0.508 176.446 176.094 -0.260 0.000 1.087 130 V CA 0.329 62.532 62.300 -0.162 0.000 1.117 130 V CB -0.523 31.206 31.823 -0.156 0.000 0.820 130 V HN 0.845 nan 8.190 nan 0.000 0.490 131 I N -0.971 119.437 120.570 -0.269 0.000 3.006 131 I HA 0.736 4.902 4.170 -0.007 0.000 0.306 131 I C -0.277 175.688 176.117 -0.254 0.000 1.250 131 I CA -0.342 60.803 61.300 -0.259 0.000 0.996 131 I CB 1.952 39.801 38.000 -0.251 0.000 1.261 131 I HN 0.163 nan 8.210 nan 0.000 0.442 132 G N 3.658 112.309 108.800 -0.248 0.000 2.416 132 G HA2 0.807 4.763 3.960 -0.007 0.000 0.324 132 G HA3 0.807 4.763 3.960 -0.007 0.000 0.324 132 G C -1.490 173.505 174.900 0.158 0.000 1.194 132 G CA -0.250 44.728 45.100 -0.203 0.000 0.922 132 G HN 0.838 nan 8.290 nan 0.000 0.467 133 A N 0.759 123.769 122.820 0.317 0.000 2.380 133 A HA 0.822 5.138 4.320 -0.007 0.000 0.315 133 A C -0.550 177.221 177.584 0.313 0.000 1.101 133 A CA -0.550 51.711 52.037 0.373 0.000 0.771 133 A CB 1.427 20.695 19.000 0.446 0.000 1.287 133 A HN 0.961 nan 8.150 nan 0.000 0.436 134 c N -0.060 118.706 118.600 0.277 0.000 3.080 134 c HA 0.970 5.536 4.570 -0.007 0.000 0.307 134 c C 0.037 174.201 174.090 0.124 0.000 1.311 134 c CA 0.027 56.428 56.329 0.121 0.000 1.533 134 c CB 1.704 44.130 42.510 -0.140 0.000 1.970 134 c HN 1.450 nan 8.230 nan 0.000 0.467 135 A N 1.321 124.208 122.820 0.112 0.000 2.497 135 A HA 0.723 5.039 4.320 -0.007 0.000 0.280 135 A C -0.821 176.935 177.584 0.287 0.000 1.065 135 A CA -0.053 52.126 52.037 0.236 0.000 0.781 135 A CB 1.103 20.280 19.000 0.295 0.000 1.289 135 A HN 0.989 nan 8.150 nan 0.000 0.415 136 S N 3.772 119.560 115.700 0.147 0.000 2.521 136 S HA 0.778 5.244 4.470 -0.007 0.000 0.295 136 S C -2.507 172.040 174.600 -0.088 0.000 1.098 136 S CA -1.447 56.734 58.200 -0.030 0.000 0.999 136 S CB 1.868 65.073 63.200 0.007 0.000 1.034 136 S HN 0.456 nan 8.310 nan 0.000 0.483 137 P HA 0.182 nan 4.420 nan 0.000 0.253 137 P C -0.484 176.569 177.300 -0.412 0.000 1.508 137 P CA 0.111 62.954 63.100 -0.429 0.000 0.883 137 P CB -0.435 30.811 31.700 -0.757 0.000 1.519 138 Y N 0.238 120.462 120.300 -0.128 0.000 2.585 138 Y HA 0.236 4.790 4.550 0.007 0.000 0.272 138 Y C 1.095 176.982 175.900 -0.021 0.000 1.119 138 Y CA -0.294 57.763 58.100 -0.072 0.000 1.255 138 Y CB 0.553 38.961 38.460 -0.087 0.000 1.284 138 Y HN 0.048 nan 8.280 nan 0.000 0.499 139 E N -0.484 119.821 120.200 0.175 0.000 2.390 139 E HA 0.643 4.989 4.350 -0.007 0.000 0.277 139 E C -0.544 176.152 176.600 0.159 0.000 0.939 139 E CA -1.130 55.352 56.400 0.137 0.000 0.769 139 E CB 2.723 32.492 29.700 0.115 0.000 1.251 139 E HN 0.123 nan 8.360 nan 0.000 0.450 140 G N 1.036 109.942 108.800 0.176 0.000 2.535 140 G HA2 -0.104 3.852 3.960 -0.007 0.000 0.662 140 G HA3 -0.104 3.852 3.960 -0.007 0.000 0.662 140 G C -0.130 174.919 174.900 0.249 0.000 1.417 140 G CA -0.446 44.796 45.100 0.237 0.000 0.866 140 G HN 0.471 nan 8.290 nan 0.000 0.647 141 R N -0.003 120.684 120.500 0.312 0.000 2.303 141 R HA -0.046 4.290 4.340 -0.007 0.000 0.225 141 R C 0.393 176.937 176.300 0.407 0.000 1.114 141 R CA 1.249 57.556 56.100 0.345 0.000 1.007 141 R CB -0.091 30.468 30.300 0.432 0.000 0.861 141 R HN 0.574 nan 8.270 nan 0.000 0.471 142 Y N -0.443 119.916 120.300 0.097 0.000 2.719 142 Y HA 0.148 4.696 4.550 -0.003 0.000 0.251 142 Y C 1.140 177.102 175.900 0.104 0.000 1.159 142 Y CA -0.765 57.391 58.100 0.093 0.000 1.166 142 Y CB 0.096 38.621 38.460 0.108 0.000 1.219 142 Y HN 0.017 nan 8.280 nan 0.000 0.551 143 R N -0.531 120.104 120.500 0.225 0.000 2.388 143 R HA -0.138 4.198 4.340 -0.007 0.000 0.233 143 R C 0.337 176.717 176.300 0.134 0.000 1.156 143 R CA 2.124 58.322 56.100 0.163 0.000 1.036 143 R CB -0.319 30.043 30.300 0.103 0.000 0.847 143 R HN 0.150 nan 8.270 nan 0.000 0.483 144 D N 0.100 120.567 120.400 0.112 0.000 2.366 144 D HA 0.069 4.705 4.640 -0.007 0.000 0.205 144 D C 1.450 177.809 176.300 0.099 0.000 1.022 144 D CA 0.603 54.650 54.000 0.079 0.000 0.868 144 D CB 0.136 40.953 40.800 0.029 0.000 0.953 144 D HN 0.377 nan 8.370 nan 0.000 0.514 145 M N -0.109 119.574 119.600 0.138 0.000 2.556 145 M HA -0.013 4.463 4.480 -0.007 0.000 0.245 145 M C 1.768 178.145 176.300 0.128 0.000 1.128 145 M CA 0.100 55.477 55.300 0.128 0.000 1.069 145 M CB 0.017 32.724 32.600 0.178 0.000 1.469 145 M HN -0.008 nan 8.290 nan 0.000 0.494 146 Y N 1.999 122.346 120.300 0.077 0.000 2.030 146 Y HA -0.348 4.193 4.550 -0.015 0.000 0.274 146 Y C 2.065 177.992 175.900 0.044 0.000 1.153 146 Y CA 2.120 60.258 58.100 0.063 0.000 1.115 146 Y CB -0.520 37.965 38.460 0.041 0.000 0.969 146 Y HN 0.243 nan 8.280 nan 0.000 0.488 147 D N -0.093 120.265 120.400 -0.071 0.000 2.172 147 D HA -0.275 4.361 4.640 -0.007 0.000 0.196 147 D C 2.053 178.246 176.300 -0.178 0.000 0.999 147 D CA 1.558 55.464 54.000 -0.157 0.000 0.856 147 D CB -0.101 40.715 40.800 0.027 0.000 0.934 147 D HN 0.552 nan 8.370 nan 0.000 0.453 148 A N 0.552 123.313 122.820 -0.099 0.000 1.840 148 A HA -0.067 4.249 4.320 -0.007 0.000 0.214 148 A C 2.484 180.017 177.584 -0.085 0.000 1.198 148 A CA 0.601 52.598 52.037 -0.066 0.000 0.608 148 A CB -0.839 18.149 19.000 -0.019 0.000 0.839 148 A HN 0.219 nan 8.150 nan 0.000 0.443 149 L N 0.025 121.201 121.223 -0.078 0.000 2.013 149 L HA -0.286 4.050 4.340 -0.007 0.000 0.212 149 L C 2.807 179.614 176.870 -0.105 0.000 1.073 149 L CA 2.102 56.910 54.840 -0.052 0.000 0.753 149 L CB -0.656 41.407 42.059 0.007 0.000 0.890 149 L HN 0.602 nan 8.230 nan 0.000 0.432 150 R N 0.612 120.927 120.500 -0.308 0.000 2.103 150 R HA -0.198 4.138 4.340 -0.007 0.000 0.242 150 R C 2.120 178.356 176.300 -0.106 0.000 1.142 150 R CA 1.565 57.480 56.100 -0.309 0.000 0.960 150 R CB -0.826 29.003 30.300 -0.784 0.000 0.858 150 R HN 0.238 nan 8.270 nan 0.000 0.439 151 R N -0.201 120.226 120.500 -0.122 0.000 2.096 151 R HA -0.081 4.254 4.340 -0.007 0.000 0.235 151 R C 2.114 178.428 176.300 0.023 0.000 1.127 151 R CA 1.555 57.616 56.100 -0.065 0.000 0.968 151 R CB -0.505 29.746 30.300 -0.082 0.000 0.861 151 R HN 0.267 nan 8.270 nan 0.000 0.440 152 L N 0.765 122.010 121.223 0.036 0.000 2.209 152 L HA 0.000 4.336 4.340 -0.007 0.000 0.207 152 L C 2.006 178.962 176.870 0.143 0.000 1.094 152 L CA 1.110 55.999 54.840 0.083 0.000 0.790 152 L CB -0.408 41.686 42.059 0.058 0.000 0.932 152 L HN 0.127 nan 8.230 nan 0.000 0.447 153 L N -1.169 120.135 121.223 0.134 0.000 2.021 153 L HA -0.321 4.014 4.340 -0.007 0.000 0.215 153 L C 2.532 179.522 176.870 0.199 0.000 1.074 153 L CA 2.239 57.179 54.840 0.167 0.000 0.760 153 L CB -0.557 41.571 42.059 0.115 0.000 0.889 153 L HN 0.407 nan 8.230 nan 0.000 0.433 154 Y N -0.181 120.151 120.300 0.053 0.000 2.114 154 Y HA -0.328 4.217 4.550 -0.007 0.000 0.284 154 Y C 2.713 178.699 175.900 0.143 0.000 1.143 154 Y CA 2.015 60.166 58.100 0.085 0.000 1.135 154 Y CB -0.328 38.155 38.460 0.037 0.000 0.980 154 Y HN 0.131 nan 8.280 nan 0.000 0.499 155 M N 0.656 120.517 119.600 0.435 0.000 2.065 155 M HA -0.200 4.275 4.480 -0.007 0.000 0.259 155 M C 2.192 178.613 176.300 0.201 0.000 1.069 155 M CA 2.284 57.763 55.300 0.299 0.000 1.110 155 M CB -0.971 31.730 32.600 0.168 0.000 1.328 155 M HN 0.495 nan 8.290 nan 0.000 0.405 156 I N -1.930 118.748 120.570 0.179 0.000 2.530 156 I HA -0.296 3.870 4.170 -0.007 0.000 0.257 156 I C 2.347 178.543 176.117 0.132 0.000 1.179 156 I CA 1.375 62.762 61.300 0.145 0.000 1.440 156 I CB -1.305 36.800 38.000 0.176 0.000 1.087 156 I HN 0.229 nan 8.210 nan 0.000 0.440 157 Y N 1.964 122.269 120.300 0.008 0.000 2.243 157 Y HA -0.072 4.475 4.550 -0.006 0.000 0.293 157 Y C 2.592 178.437 175.900 -0.092 0.000 1.124 157 Y CA 1.496 59.550 58.100 -0.077 0.000 1.159 157 Y CB -0.003 38.359 38.460 -0.163 0.000 1.008 157 Y HN -0.027 nan 8.280 nan 0.000 0.527 158 M N -0.110 119.424 119.600 -0.110 0.000 2.236 158 M HA 0.018 4.494 4.480 -0.007 0.000 0.266 158 M C 1.025 177.257 176.300 -0.114 0.000 1.070 158 M CA 0.790 55.987 55.300 -0.171 0.000 1.137 158 M CB -1.061 31.535 32.600 -0.006 0.000 1.378 158 M HN 0.235 nan 8.290 nan 0.000 0.426 159 S N 0.393 116.074 115.700 -0.031 0.000 2.601 159 S HA 0.438 4.904 4.470 -0.007 0.000 0.271 159 S C 0.973 175.549 174.600 -0.040 0.000 1.305 159 S CA -0.469 57.720 58.200 -0.018 0.000 1.022 159 S CB 1.152 64.366 63.200 0.023 0.000 0.940 159 S HN 0.410 nan 8.310 nan 0.000 0.525 160 G N 1.545 110.324 108.800 -0.035 0.000 3.375 160 G HA2 0.289 4.245 3.960 -0.007 0.000 0.247 160 G HA3 0.289 4.245 3.960 -0.007 0.000 0.247 160 G C 0.053 174.951 174.900 -0.003 0.000 1.343 160 G CA -0.520 44.559 45.100 -0.035 0.000 1.368 160 G HN 0.668 nan 8.290 nan 0.000 0.549 161 L N 1.203 122.435 121.223 0.015 0.000 2.367 161 L HA 0.473 4.809 4.340 -0.007 0.000 0.275 161 L C 0.830 177.733 176.870 0.055 0.000 1.129 161 L CA -0.634 54.228 54.840 0.036 0.000 0.839 161 L CB 1.175 43.260 42.059 0.045 0.000 1.133 161 L HN 0.161 nan 8.230 nan 0.000 0.453 162 A N 4.190 127.039 122.820 0.049 0.000 2.327 162 A HA 0.737 5.052 4.320 -0.007 0.000 0.283 162 A C -0.254 177.365 177.584 0.059 0.000 1.127 162 A CA -0.409 51.664 52.037 0.060 0.000 0.810 162 A CB 1.024 20.051 19.000 0.045 0.000 1.066 162 A HN 0.609 nan 8.150 nan 0.000 0.492 163 V N -0.132 119.823 119.914 0.068 0.000 3.188 163 V HA 0.780 4.896 4.120 -0.007 0.000 0.305 163 V C -0.449 175.638 176.094 -0.012 0.000 1.232 163 V CA -1.163 61.154 62.300 0.027 0.000 1.043 163 V CB 1.565 33.407 31.823 0.032 0.000 1.068 163 V HN 1.159 nan 8.190 nan 0.000 0.439 164 R N 1.205 121.663 120.500 -0.070 0.000 2.368 164 R HA 0.846 5.181 4.340 -0.007 0.000 0.302 164 R C -1.455 174.675 176.300 -0.284 0.000 1.002 164 R CA -0.412 55.618 56.100 -0.116 0.000 0.929 164 R CB 1.807 32.028 30.300 -0.132 0.000 1.073 164 R HN 1.034 nan 8.270 nan 0.000 0.464 165 V N 4.904 124.631 119.914 -0.312 0.000 2.588 165 V HA 0.408 4.524 4.120 -0.007 0.000 0.304 165 V C -1.222 174.676 176.094 -0.328 0.000 1.042 165 V CA -0.685 61.367 62.300 -0.413 0.000 0.877 165 V CB 1.716 33.144 31.823 -0.659 0.000 0.996 165 V HN 0.900 nan 8.190 nan 0.000 0.425 166 H N 4.392 123.427 119.070 -0.059 0.000 2.473 166 H HA 0.728 5.279 4.556 -0.008 0.000 0.327 166 H C -0.492 174.829 175.328 -0.011 0.000 1.105 166 H CA -0.254 55.784 56.048 -0.016 0.000 1.280 166 H CB 1.954 31.695 29.762 -0.035 0.000 1.450 166 H HN 0.527 nan 8.280 nan 0.000 0.492 167 V N 1.741 121.741 119.914 0.143 0.000 2.971 167 V HA 0.281 4.397 4.120 -0.007 0.000 0.309 167 V C -0.354 175.789 176.094 0.080 0.000 1.130 167 V CA -0.602 61.757 62.300 0.098 0.000 0.964 167 V CB 2.580 34.506 31.823 0.172 0.000 1.029 167 V HN 0.859 nan 8.190 nan 0.000 0.427 168 S N 4.040 119.722 115.700 -0.030 0.000 2.608 168 S HA 0.542 5.008 4.470 -0.007 0.000 0.291 168 S C 0.159 174.627 174.600 -0.219 0.000 1.146 168 S CA -0.555 57.621 58.200 -0.040 0.000 1.043 168 S CB 1.429 64.540 63.200 -0.148 0.000 1.037 168 S HN 0.748 nan 8.310 nan 0.000 0.520 169 K N 1.843 122.062 120.400 -0.301 0.000 2.498 169 K HA 0.127 4.442 4.320 -0.007 0.000 0.207 169 K C 0.877 177.303 176.600 -0.289 0.000 1.033 169 K CA -0.018 55.884 56.287 -0.642 0.000 1.138 169 K CB 0.289 32.242 32.500 -0.912 0.000 0.860 169 K HN 0.809 nan 8.250 nan 0.000 0.490 170 E N 0.699 120.797 120.200 -0.170 0.000 2.481 170 E HA 0.005 4.351 4.350 -0.007 0.000 0.195 170 E C -0.367 176.133 176.600 -0.166 0.000 1.047 170 E CA 0.429 56.756 56.400 -0.122 0.000 0.867 170 E CB 0.234 29.910 29.700 -0.039 0.000 0.858 170 E HN 0.165 nan 8.360 nan 0.000 0.513 171 E N 1.050 121.124 120.200 -0.210 0.000 2.278 171 E HA 0.188 4.534 4.350 -0.007 0.000 0.272 171 E C -1.569 174.790 176.600 -0.403 0.000 0.890 171 E CA -0.496 55.689 56.400 -0.358 0.000 0.770 171 E CB 2.200 31.639 29.700 -0.436 0.000 1.212 171 E HN 0.032 nan 8.360 nan 0.000 0.415 172 Q N 2.832 122.414 119.800 -0.363 0.000 2.307 172 Q HA 0.329 4.664 4.340 -0.007 0.000 0.262 172 Q C -1.614 174.034 176.000 -0.587 0.000 0.961 172 Q CA -0.652 54.962 55.803 -0.315 0.000 0.882 172 Q CB 0.833 29.532 28.738 -0.065 0.000 1.264 172 Q HN 0.428 nan 8.270 nan 0.000 0.446 173 Y N 2.801 122.932 120.300 -0.282 0.000 2.341 173 Y HA 0.257 4.801 4.550 -0.010 0.000 0.337 173 Y C -0.648 175.112 175.900 -0.233 0.000 1.014 173 Y CA -0.730 57.242 58.100 -0.215 0.000 1.111 173 Y CB 1.002 39.451 38.460 -0.018 0.000 1.194 173 Y HN 0.634 nan 8.280 nan 0.000 0.462 174 Y N 0.547 120.993 120.300 0.243 0.000 2.720 174 Y HA 0.173 4.719 4.550 -0.006 0.000 0.277 174 Y C 0.922 176.882 175.900 0.100 0.000 1.144 174 Y CA -1.054 57.122 58.100 0.126 0.000 1.221 174 Y CB -0.255 38.235 38.460 0.050 0.000 1.163 174 Y HN 0.620 nan 8.280 nan 0.000 0.537 175 D N -0.592 119.943 120.400 0.224 0.000 2.178 175 D HA -0.182 4.453 4.640 -0.007 0.000 0.201 175 D C -0.122 176.169 176.300 -0.016 0.000 0.980 175 D CA 1.335 55.361 54.000 0.042 0.000 0.842 175 D CB -0.096 40.654 40.800 -0.085 0.000 0.948 175 D HN 0.207 nan 8.370 nan 0.000 0.472 176 Y N 1.818 122.164 120.300 0.078 0.000 2.377 176 Y HA 0.079 4.625 4.550 -0.008 0.000 0.330 176 Y C 0.774 176.648 175.900 -0.043 0.000 1.108 176 Y CA -0.502 57.617 58.100 0.031 0.000 1.308 176 Y CB 0.419 38.937 38.460 0.097 0.000 1.216 176 Y HN -0.048 nan 8.280 nan 0.000 0.518 177 E N 2.862 123.090 120.200 0.046 0.000 2.289 177 E HA 0.086 4.432 4.350 -0.007 0.000 0.278 177 E C -0.859 175.719 176.600 -0.037 0.000 1.032 177 E CA -0.618 55.757 56.400 -0.041 0.000 0.854 177 E CB 0.782 30.381 29.700 -0.168 0.000 1.046 177 E HN 0.587 nan 8.360 nan 0.000 0.409 178 D N 0.702 121.066 120.400 -0.060 0.000 2.904 178 D HA -0.167 4.469 4.640 -0.007 0.000 0.231 178 D C -0.691 175.503 176.300 -0.177 0.000 1.185 178 D CA 1.174 55.123 54.000 -0.086 0.000 0.783 178 D CB -1.146 39.634 40.800 -0.034 0.000 0.961 178 D HN 0.656 nan 8.370 nan 0.000 0.409 179 A N 0.552 123.195 122.820 -0.294 0.000 2.295 179 A HA 0.707 5.023 4.320 -0.007 0.000 0.318 179 A C 1.233 178.518 177.584 -0.499 0.000 1.134 179 A CA 0.011 51.665 52.037 -0.639 0.000 0.827 179 A CB 0.878 19.188 19.000 -1.151 0.000 1.136 179 A HN 0.313 nan 8.150 nan 0.000 0.493 180 T N -1.269 112.962 114.554 -0.538 0.000 3.214 180 T HA 0.515 4.860 4.350 -0.007 0.000 0.264 180 T C -0.356 174.270 174.700 -0.123 0.000 1.012 180 T CA -0.160 61.801 62.100 -0.231 0.000 0.901 180 T CB -1.189 67.618 68.868 -0.102 0.000 1.070 180 T HN 1.010 nan 8.240 nan 0.000 0.561 181 F N -1.211 118.682 119.950 -0.094 0.000 2.668 181 F HA 0.795 5.318 4.527 -0.008 0.000 0.309 181 F C -1.039 174.673 175.800 -0.146 0.000 1.117 181 F CA -1.789 56.136 58.000 -0.125 0.000 0.951 181 F CB 1.150 40.053 39.000 -0.161 0.000 1.323 181 F HN -0.189 nan 8.300 nan 0.000 0.451 182 Q N 0.463 120.363 119.800 0.167 0.000 2.227 182 Q HA 0.716 5.051 4.340 -0.007 0.000 0.245 182 Q C -0.997 174.914 176.000 -0.149 0.000 0.926 182 Q CA -0.628 55.114 55.803 -0.101 0.000 0.895 182 Q CB 1.933 30.459 28.738 -0.354 0.000 1.230 182 Q HN 0.761 nan 8.270 nan 0.000 0.450 183 T N 1.736 116.081 114.554 -0.348 0.000 2.824 183 T HA 0.602 4.948 4.350 -0.007 0.000 0.282 183 T C -1.316 173.179 174.700 -0.342 0.000 0.993 183 T CA -0.501 61.512 62.100 -0.145 0.000 0.967 183 T CB 0.424 69.405 68.868 0.189 0.000 0.960 183 T HN 0.332 nan 8.240 nan 0.000 0.441 184 Y N 0.335 120.733 120.300 0.163 0.000 2.805 184 Y HA 0.713 5.258 4.550 -0.009 0.000 0.323 184 Y C 0.191 176.218 175.900 0.211 0.000 1.279 184 Y CA -1.677 56.447 58.100 0.041 0.000 1.103 184 Y CB 0.930 39.385 38.460 -0.008 0.000 1.324 184 Y HN 0.723 nan 8.280 nan 0.000 0.498 185 A N 1.110 124.087 122.820 0.262 0.000 2.328 185 A HA 0.501 4.816 4.320 -0.007 0.000 0.284 185 A C -0.972 176.650 177.584 0.063 0.000 1.160 185 A CA -0.394 51.790 52.037 0.246 0.000 0.818 185 A CB -0.068 18.978 19.000 0.077 0.000 1.087 185 A HN 0.610 nan 8.150 nan 0.000 0.504 186 L N 3.707 124.999 121.223 0.114 0.000 2.418 186 L HA 0.319 4.654 4.340 -0.007 0.000 0.274 186 L C 1.438 178.320 176.870 0.019 0.000 1.135 186 L CA 1.466 56.357 54.840 0.085 0.000 0.870 186 L CB 0.668 42.813 42.059 0.143 0.000 1.154 186 L HN 0.868 nan 8.230 nan 0.000 0.462 187 T N 0.791 115.366 114.554 0.034 0.000 3.038 187 T HA 0.560 4.906 4.350 -0.007 0.000 0.244 187 T C 0.636 175.437 174.700 0.168 0.000 1.016 187 T CA 0.261 62.430 62.100 0.115 0.000 1.098 187 T CB 0.176 69.123 68.868 0.132 0.000 0.954 187 T HN 0.803 nan 8.240 nan 0.000 0.469 188 G N 0.403 109.288 108.800 0.142 0.000 2.616 188 G HA2 0.583 4.538 3.960 -0.007 0.000 0.294 188 G HA3 0.583 4.538 3.960 -0.007 0.000 0.294 188 G C -1.864 173.063 174.900 0.046 0.000 1.489 188 G CA -1.005 44.177 45.100 0.137 0.000 0.836 188 G HN 0.352 nan 8.290 nan 0.000 0.527 189 I N 0.140 120.721 120.570 0.018 0.000 2.846 189 I HA 0.698 4.863 4.170 -0.007 0.000 0.307 189 I C -0.328 175.767 176.117 -0.037 0.000 1.053 189 I CA -1.047 60.218 61.300 -0.057 0.000 1.050 189 I CB 2.614 40.613 38.000 -0.001 0.000 1.239 189 I HN 0.398 nan 8.210 nan 0.000 0.439 190 S N 4.565 120.219 115.700 -0.076 0.000 2.680 190 S HA 0.367 4.832 4.470 -0.007 0.000 0.262 190 S C -0.702 173.881 174.600 -0.029 0.000 1.138 190 S CA -0.604 57.572 58.200 -0.040 0.000 1.072 190 S CB 1.092 64.263 63.200 -0.048 0.000 1.097 190 S HN 0.323 nan 8.310 nan 0.000 0.468 191 L N 2.233 123.456 121.223 0.000 0.000 2.615 191 L HA 0.018 4.354 4.340 -0.007 0.000 0.284 191 L C 0.570 177.444 176.870 0.006 0.000 1.237 191 L CA 0.398 55.246 54.840 0.012 0.000 0.905 191 L CB -0.150 41.921 42.059 0.020 0.000 1.149 191 L HN 0.752 nan 8.230 nan 0.000 0.499 192 c N 3.816 122.424 118.600 0.013 0.000 2.642 192 c HA 0.140 4.706 4.570 -0.007 0.000 0.420 192 c C 0.799 174.898 174.090 0.014 0.000 1.349 192 c CA -0.365 55.973 56.329 0.014 0.000 1.821 192 c CB -0.981 41.543 42.510 0.023 0.000 2.637 192 c HN 0.854 nan 8.230 nan 0.000 0.605 193 N N 2.990 121.698 118.700 0.013 0.000 2.571 193 N HA 0.233 4.969 4.740 -0.007 0.000 0.286 193 N C -1.878 173.639 175.510 0.013 0.000 1.138 193 N CA -1.007 52.050 53.050 0.011 0.000 0.859 193 N CB 1.876 40.368 38.487 0.008 0.000 1.414 193 N HN 0.346 nan 8.380 nan 0.000 0.529 194 P HA -0.154 nan 4.420 nan 0.000 0.213 194 P C 1.121 178.428 177.300 0.013 0.000 1.170 194 P CA 1.208 64.318 63.100 0.016 0.000 0.893 194 P CB 0.204 31.913 31.700 0.016 0.000 0.784 195 A N 0.787 123.614 122.820 0.010 0.000 1.948 195 A HA -0.117 4.199 4.320 -0.007 0.000 0.220 195 A C 2.447 180.035 177.584 0.007 0.000 1.177 195 A CA 2.433 54.474 52.037 0.008 0.000 0.636 195 A CB -1.642 17.362 19.000 0.007 0.000 0.815 195 A HN 0.282 nan 8.150 nan 0.000 0.449 196 A N -1.515 121.309 122.820 0.006 0.000 2.235 196 A HA 0.384 4.700 4.320 -0.007 0.000 0.208 196 A C 1.001 178.587 177.584 0.003 0.000 1.172 196 A CA 0.938 52.977 52.037 0.003 0.000 0.786 196 A CB -0.655 18.346 19.000 0.001 0.000 0.804 196 A HN 1.058 nan 8.150 nan 0.000 0.479 197 S N -1.057 114.648 115.700 0.008 0.000 3.727 197 S HA -0.117 4.349 4.470 -0.007 0.000 0.444 197 S C 0.600 175.209 174.600 0.014 0.000 0.867 197 S CA 0.677 58.885 58.200 0.013 0.000 1.324 197 S CB -1.463 61.744 63.200 0.011 0.000 0.890 197 S HN 0.529 nan 8.310 nan 0.000 0.599 198 I N -1.524 119.057 120.570 0.017 0.000 3.812 198 I HA 0.190 4.355 4.170 -0.007 0.000 0.292 198 I C 1.110 177.250 176.117 0.039 0.000 1.206 198 I CA 0.773 62.083 61.300 0.017 0.000 1.370 198 I CB 0.302 38.304 38.000 0.004 0.000 1.328 198 I HN 0.556 nan 8.210 nan 0.000 0.453 199 c N 0.000 118.622 118.600 0.037 0.000 2.653 199 c HA 0.000 4.566 4.570 -0.007 0.000 0.325 199 c CA 0.000 56.357 56.329 0.046 0.000 1.963 199 c CB 0.000 42.534 42.510 0.040 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568