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 1ktc_1_A DATA FIRST_RESID 1 DATA SEQUENCE LENGLARTPP MGWLAWERFR cNVNcREDPR QcISEMLFME MADRIAEDGW DATA SEQUENCE RELGYKYINI DDcWAAKQRD AEGRLVPDPE RFPRGIKALA DYVHARGLKL DATA SEQUENCE GIYGDLGRLT cGGYPGTTLD RVEQDAQTFA EWGVDMLKLD GcYSSGKEQA DATA SEQUENCE QGYPQMARAL NATGRPIVYS cSWPAYQGGL PPKVNYTLLG EIcNLWRNYD DATA SEQUENCE DIQDSWDSVL SIVDWFFTNQ DVLQPFAGPG HWNDPDMLII GNFGLSYEQS DATA SEQUENCE RSQMALWTIM AAPLLMSTDL RTISPSAKKI LQNRLMIQIN QDPLGIQGRR DATA SEQUENCE IIKEGSHIEV FLRPLSQAAS ALVFFSRRTD MPFRYTTSLA KLGFPMGAAY DATA SEQUENCE EVQDVYSGKI ISGLKTGDNF TVIINPSGVV MWYLCPKA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.964 176.870 0.156 0.000 1.165 1 L CA 0.000 54.957 54.840 0.194 0.000 0.813 1 L CB 0.000 42.208 42.059 0.249 0.000 0.961 2 E N 3.805 124.077 120.200 0.121 0.000 1.972 2 E HA 0.232 4.582 4.350 -0.000 0.000 0.292 2 E C 0.086 176.742 176.600 0.093 0.000 1.193 2 E CA 0.019 56.479 56.400 0.099 0.000 1.228 2 E CB -0.127 29.619 29.700 0.076 0.000 1.167 2 E HN 0.588 nan 8.360 nan 0.000 0.479 3 N N -0.249 118.516 118.700 0.107 0.000 2.235 3 N HA 0.075 4.815 4.740 -0.000 0.000 0.231 3 N C 1.091 176.658 175.510 0.096 0.000 1.177 3 N CA 0.079 53.188 53.050 0.098 0.000 0.874 3 N CB 0.724 39.277 38.487 0.111 0.000 1.097 3 N HN 0.282 nan 8.380 nan 0.000 0.518 4 G N 0.241 109.098 108.800 0.094 0.000 2.189 4 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 4 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 4 G C -0.300 174.666 174.900 0.111 0.000 0.975 4 G CA 0.784 45.938 45.100 0.091 0.000 0.644 4 G HN 0.374 nan 8.290 nan 0.000 0.537 5 L N -1.102 120.201 121.223 0.132 0.000 2.332 5 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 5 L C 1.535 178.519 176.870 0.191 0.000 1.016 5 L CA -0.562 54.376 54.840 0.163 0.000 0.809 5 L CB 1.592 43.755 42.059 0.175 0.000 1.280 5 L HN 1.146 nan 8.230 nan 0.000 0.447 6 A N 0.863 123.820 122.820 0.228 0.000 2.687 6 A HA -0.182 4.138 4.320 -0.000 0.000 0.299 6 A C 1.405 179.231 177.584 0.404 0.000 1.497 6 A CA 0.491 52.716 52.037 0.313 0.000 0.751 6 A CB -1.190 18.017 19.000 0.344 0.000 1.048 6 A HN 0.738 nan 8.150 nan 0.000 0.464 7 R N -0.084 120.582 120.500 0.276 0.000 2.235 7 R HA 0.006 4.346 4.340 -0.000 0.000 0.213 7 R C 1.087 177.638 176.300 0.418 0.000 1.059 7 R CA 1.491 57.746 56.100 0.258 0.000 0.997 7 R CB -0.840 29.553 30.300 0.155 0.000 0.884 7 R HN 1.166 nan 8.270 nan 0.000 0.462 8 T N -2.659 112.100 114.554 0.343 0.000 2.906 8 T HA 0.527 4.877 4.350 -0.000 0.000 0.295 8 T C -3.013 171.530 174.700 -0.262 0.000 1.075 8 T CA -2.634 59.527 62.100 0.101 0.000 1.005 8 T CB 2.928 71.777 68.868 -0.033 0.000 1.136 8 T HN -0.291 nan 8.240 nan 0.000 0.498 9 P HA 0.240 nan 4.420 nan 0.000 0.264 9 P C -2.488 174.561 177.300 -0.419 0.000 1.193 9 P CA -0.680 61.754 63.100 -1.111 0.000 0.763 9 P CB -0.537 30.538 31.700 -1.043 0.000 0.810 10 P HA 0.104 nan 4.420 nan 0.000 0.265 10 P C -0.420 176.879 177.300 -0.001 0.000 1.193 10 P CA 0.889 63.958 63.100 -0.053 0.000 0.765 10 P CB 0.332 31.939 31.700 -0.155 0.000 0.823 11 M N 2.417 122.101 119.600 0.140 0.000 2.393 11 M HA 0.687 5.167 4.480 -0.000 0.000 0.316 11 M C 0.501 177.019 176.300 0.362 0.000 1.087 11 M CA 0.046 55.415 55.300 0.116 0.000 0.937 11 M CB 2.595 35.079 32.600 -0.193 0.000 1.668 11 M HN 0.570 nan 8.290 nan 0.000 0.438 12 G N 1.567 110.658 108.800 0.485 0.000 2.441 12 G HA2 0.291 4.251 3.960 -0.000 0.000 0.225 12 G HA3 0.291 4.251 3.960 -0.000 0.000 0.225 12 G C -2.923 172.195 174.900 0.363 0.000 1.200 12 G CA -0.717 44.666 45.100 0.473 0.000 0.947 12 G HN 0.729 nan 8.290 nan 0.000 0.484 13 W N 0.236 121.602 121.300 0.110 0.000 2.915 13 W HA 0.827 5.487 4.660 -0.000 0.000 0.337 13 W C -1.570 175.018 176.519 0.115 0.000 1.102 13 W CA -0.961 56.400 57.345 0.026 0.000 1.224 13 W CB 1.765 31.186 29.460 -0.064 0.000 1.416 13 W HN 0.518 nan 8.180 nan 0.000 0.503 14 L N 5.615 126.418 121.223 -0.700 0.000 2.410 14 L HA 0.568 4.907 4.340 -0.000 0.000 0.270 14 L C 0.757 176.966 176.870 -1.102 0.000 0.983 14 L CA -0.228 54.268 54.840 -0.573 0.000 0.822 14 L CB 2.256 44.196 42.059 -0.198 0.000 1.285 14 L HN 0.786 nan 8.230 nan 0.000 0.409 15 A N 5.471 127.815 122.820 -0.793 0.000 1.969 15 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 15 A C 1.731 179.308 177.584 -0.011 0.000 1.169 15 A CA 1.035 52.821 52.037 -0.418 0.000 0.635 15 A CB -0.568 18.526 19.000 0.157 0.000 0.810 15 A HN 1.002 nan 8.150 nan 0.000 0.445 16 W N 0.970 122.202 121.300 -0.113 0.000 2.292 16 W HA -0.250 4.410 4.660 0.000 0.000 0.330 16 W C 2.134 178.613 176.519 -0.066 0.000 1.264 16 W CA 2.418 59.729 57.345 -0.057 0.000 1.235 16 W CB -0.355 29.070 29.460 -0.058 0.000 1.164 16 W HN 0.465 nan 8.180 nan 0.000 0.461 17 E N 0.611 120.693 120.200 -0.197 0.000 2.086 17 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 17 E C 2.113 178.473 176.600 -0.401 0.000 1.012 17 E CA 2.227 58.452 56.400 -0.292 0.000 0.812 17 E CB -0.434 29.200 29.700 -0.110 0.000 0.743 17 E HN 0.142 nan 8.360 nan 0.000 0.453 18 R N -0.784 119.461 120.500 -0.424 0.000 2.075 18 R HA -0.031 4.309 4.340 -0.000 0.000 0.226 18 R C 2.144 177.983 176.300 -0.768 0.000 1.114 18 R CA 1.433 57.161 56.100 -0.619 0.000 0.972 18 R CB -0.570 29.219 30.300 -0.851 0.000 0.869 18 R HN 0.160 nan 8.270 nan 0.000 0.437 19 F N 0.539 120.358 119.950 -0.219 0.000 2.717 19 F HA 0.350 4.877 4.527 -0.000 0.000 0.295 19 F C 1.016 176.627 175.800 -0.315 0.000 1.117 19 F CA -0.217 57.674 58.000 -0.183 0.000 1.361 19 F CB 0.163 39.116 39.000 -0.078 0.000 1.112 19 F HN -0.152 nan 8.300 nan 0.000 0.594 20 R N -0.356 119.816 120.500 -0.547 0.000 3.726 20 R HA -0.348 3.992 4.340 -0.000 0.000 0.510 20 R C 0.689 176.740 176.300 -0.415 0.000 0.241 20 R CA 1.413 56.835 56.100 -1.130 0.000 1.592 20 R CB -1.933 27.846 30.300 -0.868 0.000 0.955 20 R HN 0.309 nan 8.270 nan 0.000 0.585 21 c N 3.097 121.597 118.600 -0.165 0.000 2.352 21 c HA 0.208 4.778 4.570 -0.000 0.000 0.321 21 c C 0.291 174.451 174.090 0.116 0.000 1.407 21 c CA -0.600 55.823 56.329 0.158 0.000 1.783 21 c CB -2.083 40.617 42.510 0.318 0.000 2.698 21 c HN 0.338 nan 8.230 nan 0.000 0.555 22 N N 0.789 119.531 118.700 0.071 0.000 2.405 22 N HA 0.079 4.818 4.740 -0.000 0.000 0.260 22 N C 0.735 176.298 175.510 0.089 0.000 1.152 22 N CA 0.245 53.339 53.050 0.072 0.000 0.948 22 N CB 1.188 39.716 38.487 0.067 0.000 1.111 22 N HN 0.491 nan 8.380 nan 0.000 0.485 23 V N 1.013 120.985 119.914 0.097 0.000 3.319 23 V HA 0.318 4.438 4.120 -0.000 0.000 0.317 23 V C 0.652 176.782 176.094 0.061 0.000 1.411 23 V CA -0.573 61.786 62.300 0.098 0.000 1.112 23 V CB -0.402 31.515 31.823 0.155 0.000 1.031 23 V HN 0.449 nan 8.190 nan 0.000 0.448 24 N N 0.773 119.500 118.700 0.045 0.000 3.245 24 N HA 0.148 4.888 4.740 -0.000 0.000 0.296 24 N C 0.897 176.413 175.510 0.009 0.000 1.254 24 N CA 0.167 53.233 53.050 0.027 0.000 1.190 24 N CB -0.341 38.161 38.487 0.025 0.000 1.460 24 N HN 0.539 nan 8.380 nan 0.000 0.538 25 c N 0.120 118.719 118.600 -0.002 0.000 2.437 25 c HA 0.011 4.581 4.570 -0.000 0.000 0.283 25 c C 2.496 176.572 174.090 -0.023 0.000 1.424 25 c CA 0.143 56.456 56.329 -0.027 0.000 1.782 25 c CB -0.973 41.508 42.510 -0.049 0.000 1.833 25 c HN 0.672 nan 8.230 nan 0.000 0.532 26 R N 1.312 121.806 120.500 -0.011 0.000 2.075 26 R HA -0.102 4.238 4.340 -0.000 0.000 0.232 26 R C 1.805 178.100 176.300 -0.009 0.000 1.126 26 R CA 1.528 57.622 56.100 -0.010 0.000 0.963 26 R CB -0.088 30.211 30.300 -0.003 0.000 0.858 26 R HN 0.582 nan 8.270 nan 0.000 0.435 27 E N -0.988 119.209 120.200 -0.004 0.000 2.389 27 E HA 0.014 4.364 4.350 -0.000 0.000 0.199 27 E C -0.399 176.200 176.600 -0.002 0.000 0.978 27 E CA 0.112 56.510 56.400 -0.003 0.000 0.912 27 E CB 0.717 30.418 29.700 0.001 0.000 0.907 27 E HN 0.217 nan 8.360 nan 0.000 0.494 28 D N 0.858 121.257 120.400 -0.002 0.000 2.749 28 D HA 0.078 4.718 4.640 -0.000 0.000 0.338 28 D C -1.797 174.491 176.300 -0.021 0.000 1.236 28 D CA -1.526 52.475 54.000 0.001 0.000 0.845 28 D CB 0.999 41.812 40.800 0.021 0.000 1.080 28 D HN 0.009 nan 8.370 nan 0.000 0.497 29 P HA -0.169 nan 4.420 nan 0.000 0.216 29 P C 1.220 178.465 177.300 -0.091 0.000 1.150 29 P CA 0.975 64.039 63.100 -0.061 0.000 0.843 29 P CB 0.683 32.351 31.700 -0.052 0.000 0.787 30 R N -0.597 119.860 120.500 -0.072 0.000 2.140 30 R HA 0.087 4.427 4.340 -0.000 0.000 0.213 30 R C 2.489 178.712 176.300 -0.129 0.000 1.059 30 R CA 0.813 56.852 56.100 -0.102 0.000 1.000 30 R CB -0.196 30.072 30.300 -0.054 0.000 0.910 30 R HN 0.317 nan 8.270 nan 0.000 0.455 31 Q N 0.077 119.862 119.800 -0.024 0.000 2.384 31 Q HA 0.067 4.407 4.340 -0.000 0.000 0.207 31 Q C 0.762 176.778 176.000 0.026 0.000 0.904 31 Q CA 0.024 55.882 55.803 0.091 0.000 0.933 31 Q CB 0.608 29.497 28.738 0.250 0.000 1.077 31 Q HN 0.346 nan 8.270 nan 0.000 0.522 32 c N -0.199 118.370 118.600 -0.052 0.000 2.656 32 c HA 0.342 4.912 4.570 -0.000 0.000 0.391 32 c C 0.746 174.769 174.090 -0.112 0.000 1.300 32 c CA -1.201 55.103 56.329 -0.041 0.000 2.302 32 c CB 0.071 42.556 42.510 -0.041 0.000 2.655 32 c HN 0.194 nan 8.230 nan 0.000 0.656 33 I N 4.495 125.055 120.570 -0.016 0.000 2.406 33 I HA 0.296 4.466 4.170 -0.000 0.000 0.293 33 I C 0.844 176.924 176.117 -0.063 0.000 1.101 33 I CA 1.222 62.549 61.300 0.046 0.000 1.334 33 I CB -0.788 37.360 38.000 0.247 0.000 1.421 33 I HN 1.068 nan 8.210 nan 0.000 0.513 34 S N 4.274 119.827 115.700 -0.246 0.000 2.625 34 S HA 0.361 4.830 4.470 -0.000 0.000 0.271 34 S C 0.727 175.034 174.600 -0.488 0.000 1.161 34 S CA -0.721 57.079 58.200 -0.665 0.000 0.820 34 S CB 1.822 64.767 63.200 -0.426 0.000 1.137 34 S HN 0.621 nan 8.310 nan 0.000 0.470 35 E N 0.317 120.126 120.200 -0.651 0.000 2.153 35 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 35 E C 1.333 177.911 176.600 -0.037 0.000 0.988 35 E CA 1.036 57.433 56.400 -0.005 0.000 0.811 35 E CB -0.397 29.318 29.700 0.025 0.000 0.746 35 E HN 0.512 nan 8.360 nan 0.000 0.466 36 M N 0.640 120.128 119.600 -0.185 0.000 2.159 36 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 36 M C 2.353 178.499 176.300 -0.257 0.000 1.063 36 M CA 0.864 56.040 55.300 -0.206 0.000 1.110 36 M CB -0.912 31.567 32.600 -0.203 0.000 1.374 36 M HN 0.263 nan 8.290 nan 0.000 0.411 37 L N 0.169 121.173 121.223 -0.365 0.000 2.017 37 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 37 L C 2.057 178.538 176.870 -0.647 0.000 1.073 37 L CA 1.967 56.447 54.840 -0.599 0.000 0.745 37 L CB -0.901 40.646 42.059 -0.853 0.000 0.894 37 L HN 0.094 nan 8.230 nan 0.000 0.432 38 F N -0.943 118.898 119.950 -0.182 0.000 2.186 38 F HA -0.138 4.389 4.527 0.000 0.000 0.299 38 F C 2.356 178.069 175.800 -0.145 0.000 1.090 38 F CA 1.388 59.299 58.000 -0.148 0.000 1.307 38 F CB -0.748 38.268 39.000 0.027 0.000 1.019 38 F HN 0.050 nan 8.300 nan 0.000 0.489 39 M N -0.364 119.244 119.600 0.013 0.000 2.132 39 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 39 M C 2.027 178.344 176.300 0.028 0.000 1.065 39 M CA 1.653 56.962 55.300 0.016 0.000 1.122 39 M CB -0.512 31.886 32.600 -0.337 0.000 1.365 39 M HN 0.125 nan 8.290 nan 0.000 0.411 40 E N -0.078 120.043 120.200 -0.132 0.000 2.106 40 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 40 E C 2.062 178.524 176.600 -0.231 0.000 0.984 40 E CA 0.936 57.244 56.400 -0.153 0.000 0.806 40 E CB 0.040 29.619 29.700 -0.201 0.000 0.750 40 E HN 0.409 nan 8.360 nan 0.000 0.458 41 M N 0.121 119.476 119.600 -0.409 0.000 2.229 41 M HA -0.044 4.435 4.480 -0.000 0.000 0.264 41 M C 2.367 178.459 176.300 -0.348 0.000 1.063 41 M CA 0.909 55.843 55.300 -0.609 0.000 1.114 41 M CB -0.845 30.983 32.600 -1.286 0.000 1.387 41 M HN 0.086 nan 8.290 nan 0.000 0.420 42 A N 0.518 123.238 122.820 -0.167 0.000 1.902 42 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 42 A C 1.869 179.435 177.584 -0.030 0.000 1.181 42 A CA 1.819 53.830 52.037 -0.043 0.000 0.623 42 A CB -0.643 18.401 19.000 0.073 0.000 0.818 42 A HN 0.383 nan 8.150 nan 0.000 0.443 43 D N -0.588 119.811 120.400 -0.002 0.000 2.117 43 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 43 D C 2.126 178.427 176.300 0.002 0.000 0.987 43 D CA 1.155 55.158 54.000 0.005 0.000 0.829 43 D CB -0.285 40.534 40.800 0.031 0.000 0.961 43 D HN 0.153 nan 8.370 nan 0.000 0.460 44 R N 0.553 121.033 120.500 -0.033 0.000 2.083 44 R HA -0.046 4.294 4.340 -0.000 0.000 0.237 44 R C 2.276 178.669 176.300 0.154 0.000 1.137 44 R CA 0.514 56.626 56.100 0.019 0.000 0.951 44 R CB -0.788 29.453 30.300 -0.099 0.000 0.851 44 R HN 0.202 nan 8.270 nan 0.000 0.434 45 I N 0.038 120.635 120.570 0.045 0.000 2.226 45 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 45 I C 2.046 178.293 176.117 0.217 0.000 1.100 45 I CA 1.640 63.040 61.300 0.166 0.000 1.374 45 I CB -1.256 36.763 38.000 0.031 0.000 1.057 45 I HN 0.147 nan 8.210 nan 0.000 0.413 46 A N 0.008 122.888 122.820 0.099 0.000 1.968 46 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 46 A C 2.169 179.787 177.584 0.057 0.000 1.169 46 A CA 1.187 53.260 52.037 0.061 0.000 0.638 46 A CB -0.308 18.692 19.000 0.001 0.000 0.812 46 A HN 0.480 nan 8.150 nan 0.000 0.446 47 E N -0.596 119.644 120.200 0.067 0.000 2.340 47 E HA -0.014 4.336 4.350 -0.000 0.000 0.198 47 E C 0.041 176.658 176.600 0.030 0.000 0.961 47 E CA 0.351 56.774 56.400 0.039 0.000 0.905 47 E CB 0.212 29.928 29.700 0.027 0.000 0.884 47 E HN 0.414 nan 8.360 nan 0.000 0.491 48 D N -0.074 120.370 120.400 0.073 0.000 2.395 48 D HA 0.117 4.756 4.640 -0.000 0.000 0.226 48 D C 0.926 177.056 176.300 -0.283 0.000 1.146 48 D CA 0.415 54.387 54.000 -0.047 0.000 0.830 48 D CB 0.789 41.627 40.800 0.062 0.000 0.958 48 D HN 0.290 nan 8.370 nan 0.000 0.501 49 G N 0.398 109.105 108.800 -0.156 0.000 2.176 49 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.253 49 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.253 49 G C 1.005 175.819 174.900 -0.143 0.000 0.979 49 G CA 0.195 45.181 45.100 -0.189 0.000 0.641 49 G HN 0.361 nan 8.290 nan 0.000 0.530 50 W N 0.246 121.579 121.300 0.054 0.000 2.379 50 W HA 0.111 4.771 4.660 -0.000 0.000 0.307 50 W C 2.701 179.345 176.519 0.208 0.000 1.200 50 W CA 1.425 58.853 57.345 0.138 0.000 1.297 50 W CB -0.407 29.065 29.460 0.020 0.000 1.140 50 W HN 0.316 nan 8.180 nan 0.000 0.507 51 R N 0.965 121.668 120.500 0.338 0.000 2.096 51 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 51 R C 1.778 178.159 176.300 0.135 0.000 1.139 51 R CA 2.186 58.410 56.100 0.207 0.000 0.952 51 R CB -0.255 30.118 30.300 0.122 0.000 0.854 51 R HN 0.055 nan 8.270 nan 0.000 0.436 52 E N 0.450 120.708 120.200 0.096 0.000 2.204 52 E HA -0.138 4.212 4.350 -0.000 0.000 0.195 52 E C 1.793 178.419 176.600 0.044 0.000 0.990 52 E CA 0.989 57.417 56.400 0.047 0.000 0.821 52 E CB -0.071 29.639 29.700 0.016 0.000 0.750 52 E HN 0.410 nan 8.360 nan 0.000 0.477 53 L N -1.609 119.668 121.223 0.091 0.000 2.395 53 L HA 0.130 4.470 4.340 -0.000 0.000 0.218 53 L C 1.537 178.389 176.870 -0.030 0.000 1.130 53 L CA 0.715 55.591 54.840 0.060 0.000 0.826 53 L CB -0.005 42.154 42.059 0.167 0.000 0.941 53 L HN 0.391 nan 8.230 nan 0.000 0.451 54 G N -2.108 106.692 108.800 -0.001 0.000 2.336 54 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.194 54 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.194 54 G C -0.103 174.753 174.900 -0.073 0.000 0.999 54 G CA -0.698 44.351 45.100 -0.084 0.000 0.669 54 G HN 0.123 nan 8.290 nan 0.000 0.482 55 Y N 2.283 122.664 120.300 0.134 0.000 2.697 55 Y HA 0.370 4.920 4.550 0.000 0.000 0.349 55 Y C 1.749 177.705 175.900 0.093 0.000 1.120 55 Y CA 1.033 59.222 58.100 0.149 0.000 1.468 55 Y CB 0.714 39.307 38.460 0.221 0.000 1.182 55 Y HN 0.437 nan 8.280 nan 0.000 0.525 56 K N 0.504 120.990 120.400 0.143 0.000 2.464 56 K HA 0.157 4.477 4.320 -0.000 0.000 0.206 56 K C -0.836 175.696 176.600 -0.113 0.000 1.186 56 K CA -0.203 56.063 56.287 -0.034 0.000 0.990 56 K CB 0.326 32.707 32.500 -0.198 0.000 1.003 56 K HN 0.309 nan 8.250 nan 0.000 0.562 57 Y N 2.039 122.439 120.300 0.166 0.000 2.316 57 Y HA 0.286 4.836 4.550 -0.000 0.000 0.331 57 Y C 0.144 176.175 175.900 0.218 0.000 1.083 57 Y CA -1.099 57.098 58.100 0.162 0.000 1.206 57 Y CB 0.952 39.495 38.460 0.140 0.000 1.195 57 Y HN -0.021 nan 8.280 nan 0.000 0.497 58 I N 4.776 125.558 120.570 0.353 0.000 2.405 58 I HA 0.227 4.397 4.170 -0.000 0.000 0.280 58 I C -0.895 175.459 176.117 0.396 0.000 1.027 58 I CA -0.953 60.598 61.300 0.418 0.000 1.161 58 I CB 0.640 38.801 38.000 0.269 0.000 1.300 58 I HN 0.589 nan 8.210 nan 0.000 0.463 59 N N 6.821 125.793 118.700 0.454 0.000 2.408 59 N HA 0.521 5.260 4.740 -0.000 0.000 0.280 59 N C -0.220 175.453 175.510 0.271 0.000 1.002 59 N CA -0.431 52.764 53.050 0.240 0.000 0.907 59 N CB 2.205 40.780 38.487 0.147 0.000 1.161 59 N HN 0.411 nan 8.380 nan 0.000 0.488 60 I N 0.883 121.423 120.570 -0.049 0.000 2.428 60 I HA 0.158 4.328 4.170 -0.000 0.000 0.289 60 I C 0.814 176.972 176.117 0.068 0.000 1.019 60 I CA -0.157 61.052 61.300 -0.153 0.000 1.351 60 I CB 0.908 38.450 38.000 -0.763 0.000 1.412 60 I HN 0.480 nan 8.210 nan 0.000 0.513 61 D N 3.022 123.552 120.400 0.217 0.000 2.535 61 D HA 0.152 4.792 4.640 -0.000 0.000 0.240 61 D C -0.462 175.750 176.300 -0.147 0.000 1.200 61 D CA -0.387 53.649 54.000 0.061 0.000 1.088 61 D CB 0.667 41.541 40.800 0.124 0.000 1.197 61 D HN 0.455 nan 8.370 nan 0.000 0.620 62 D N -1.051 118.893 120.400 -0.761 0.000 2.362 62 D HA 0.072 4.712 4.640 -0.000 0.000 0.238 62 D C -0.028 176.157 176.300 -0.191 0.000 1.212 62 D CA 0.116 53.673 54.000 -0.737 0.000 0.902 62 D CB 0.451 40.720 40.800 -0.885 0.000 1.180 62 D HN 0.566 nan 8.370 nan 0.000 0.445 63 c N 1.457 119.712 118.600 -0.575 0.000 4.534 63 c HA -0.116 4.453 4.570 -0.000 0.000 0.275 63 c C 1.569 175.413 174.090 -0.409 0.000 1.291 63 c CA 0.112 55.827 56.329 -1.025 0.000 1.876 63 c CB -2.484 39.850 42.510 -0.293 0.000 1.339 63 c HN 0.783 nan 8.230 nan 0.000 0.746 64 W N 0.289 121.453 121.300 -0.226 0.000 2.762 64 W HA 0.564 5.224 4.660 -0.000 0.000 0.265 64 W C 0.941 177.459 176.519 -0.002 0.000 1.263 64 W CA 0.745 58.102 57.345 0.021 0.000 1.411 64 W CB -1.013 28.314 29.460 -0.221 0.000 1.065 64 W HN 0.581 nan 8.180 nan 0.000 0.609 65 A N 1.964 124.178 122.820 -1.009 0.000 2.259 65 A HA 0.592 4.912 4.320 -0.000 0.000 0.278 65 A C 0.341 177.887 177.584 -0.063 0.000 1.107 65 A CA 0.067 51.611 52.037 -0.822 0.000 0.828 65 A CB 0.042 18.300 19.000 -1.237 0.000 1.111 65 A HN 0.290 nan 8.150 nan 0.000 0.498 66 A N -0.160 122.643 122.820 -0.029 0.000 2.332 66 A HA 0.442 4.762 4.320 -0.000 0.000 0.258 66 A C 0.927 178.526 177.584 0.026 0.000 1.087 66 A CA -0.396 51.679 52.037 0.063 0.000 0.802 66 A CB 0.189 19.222 19.000 0.055 0.000 1.042 66 A HN 0.710 nan 8.150 nan 0.000 0.489 67 K N 0.232 120.615 120.400 -0.028 0.000 2.442 67 K HA -0.055 4.265 4.320 -0.000 0.000 0.198 67 K C 0.470 177.013 176.600 -0.094 0.000 1.042 67 K CA 0.870 57.071 56.287 -0.144 0.000 0.958 67 K CB -0.178 32.227 32.500 -0.159 0.000 0.766 67 K HN 0.840 nan 8.250 nan 0.000 0.474 68 Q N -0.435 119.337 119.800 -0.045 0.000 2.482 68 Q HA 0.325 4.665 4.340 -0.000 0.000 0.286 68 Q C -0.923 175.069 176.000 -0.012 0.000 1.007 68 Q CA -0.761 55.021 55.803 -0.035 0.000 0.801 68 Q CB 1.328 30.047 28.738 -0.033 0.000 1.455 68 Q HN -0.147 nan 8.270 nan 0.000 0.398 69 R N 0.818 121.311 120.500 -0.012 0.000 2.707 69 R HA 0.191 4.531 4.340 -0.000 0.000 0.270 69 R C 0.124 176.429 176.300 0.009 0.000 1.083 69 R CA 0.160 56.261 56.100 0.001 0.000 1.182 69 R CB 0.253 30.545 30.300 -0.013 0.000 1.084 69 R HN 0.769 nan 8.270 nan 0.000 0.528 70 D N 0.568 120.982 120.400 0.023 0.000 2.356 70 D HA 0.011 4.651 4.640 -0.000 0.000 0.258 70 D C 0.785 177.089 176.300 0.006 0.000 1.279 70 D CA 0.005 54.019 54.000 0.024 0.000 1.016 70 D CB 0.164 40.988 40.800 0.040 0.000 1.107 70 D HN 0.430 nan 8.370 nan 0.000 0.544 71 A N -0.688 122.136 122.820 0.006 0.000 1.972 71 A HA -0.180 4.140 4.320 -0.000 0.000 0.219 71 A C 1.860 179.438 177.584 -0.010 0.000 1.169 71 A CA 1.323 53.359 52.037 -0.002 0.000 0.635 71 A CB -0.833 18.168 19.000 0.001 0.000 0.810 71 A HN 0.665 nan 8.150 nan 0.000 0.446 72 E N -1.315 118.880 120.200 -0.010 0.000 2.511 72 E HA 0.207 4.557 4.350 -0.000 0.000 0.196 72 E C 1.039 177.619 176.600 -0.033 0.000 1.066 72 E CA 0.251 56.639 56.400 -0.021 0.000 0.871 72 E CB -0.201 29.486 29.700 -0.021 0.000 0.863 72 E HN 0.752 nan 8.360 nan 0.000 0.520 73 G N 2.264 111.047 108.800 -0.030 0.000 2.137 73 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.237 73 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.237 73 G C 0.118 174.986 174.900 -0.054 0.000 1.002 73 G CA 0.323 45.398 45.100 -0.040 0.000 0.702 73 G HN 0.246 nan 8.290 nan 0.000 0.515 74 R N -0.415 120.058 120.500 -0.045 0.000 2.668 74 R HA 0.726 5.066 4.340 -0.000 0.000 0.279 74 R C 0.508 176.804 176.300 -0.006 0.000 0.976 74 R CA -0.985 55.076 56.100 -0.065 0.000 0.978 74 R CB 0.547 30.798 30.300 -0.082 0.000 1.133 74 R HN 0.156 nan 8.270 nan 0.000 0.484 75 L N 3.994 125.217 121.223 -0.001 0.000 2.416 75 L HA 0.283 4.623 4.340 -0.000 0.000 0.272 75 L C -0.208 176.869 176.870 0.344 0.000 1.161 75 L CA -0.380 54.546 54.840 0.143 0.000 0.845 75 L CB 1.227 43.429 42.059 0.239 0.000 1.119 75 L HN 0.452 nan 8.230 nan 0.000 0.464 76 V N 1.421 121.518 119.914 0.305 0.000 2.925 76 V HA 0.668 4.787 4.120 -0.000 0.000 0.311 76 V C -2.607 173.644 176.094 0.261 0.000 1.104 76 V CA -2.053 60.478 62.300 0.385 0.000 0.954 76 V CB 1.806 33.770 31.823 0.235 0.000 1.022 76 V HN 0.527 nan 8.190 nan 0.000 0.427 77 P HA 0.130 nan 4.420 nan 0.000 0.274 77 P C -0.564 176.870 177.300 0.223 0.000 1.246 77 P CA -0.010 63.223 63.100 0.222 0.000 0.795 77 P CB 0.737 32.456 31.700 0.033 0.000 1.006 78 D N 1.602 122.205 120.400 0.338 0.000 2.434 78 D HA 0.009 4.648 4.640 -0.000 0.000 0.252 78 D C -1.429 175.054 176.300 0.306 0.000 1.185 78 D CA -1.398 52.796 54.000 0.322 0.000 0.886 78 D CB 0.658 41.686 40.800 0.380 0.000 1.148 78 D HN 0.082 nan 8.370 nan 0.000 0.483 79 P HA -0.160 nan 4.420 nan 0.000 0.215 79 P C 0.764 178.133 177.300 0.115 0.000 1.157 79 P CA 1.439 64.625 63.100 0.143 0.000 0.874 79 P CB 0.280 32.041 31.700 0.102 0.000 0.790 80 E N -0.848 119.409 120.200 0.094 0.000 2.076 80 E HA -0.058 4.292 4.350 -0.000 0.000 0.190 80 E C 2.092 178.694 176.600 0.004 0.000 0.979 80 E CA 0.712 57.139 56.400 0.046 0.000 0.807 80 E CB -0.257 29.466 29.700 0.037 0.000 0.761 80 E HN 0.235 nan 8.360 nan 0.000 0.454 81 R N -0.280 120.222 120.500 0.003 0.000 2.240 81 R HA 0.075 4.415 4.340 -0.000 0.000 0.203 81 R C 0.160 176.171 176.300 -0.481 0.000 1.011 81 R CA 0.506 56.478 56.100 -0.213 0.000 1.007 81 R CB 0.318 30.494 30.300 -0.208 0.000 0.911 81 R HN 0.071 nan 8.270 nan 0.000 0.468 82 F N 0.631 120.620 119.950 0.065 0.000 2.577 82 F HA 0.282 4.809 4.527 0.000 0.000 0.342 82 F C -1.672 174.138 175.800 0.016 0.000 1.479 82 F CA -2.144 55.880 58.000 0.040 0.000 1.110 82 F CB 1.489 40.525 39.000 0.060 0.000 1.306 82 F HN -0.157 nan 8.300 nan 0.000 0.554 83 P HA -0.173 nan 4.420 nan 0.000 0.223 83 P C 1.049 178.386 177.300 0.062 0.000 1.144 83 P CA 1.334 64.476 63.100 0.071 0.000 0.783 83 P CB 0.265 31.980 31.700 0.025 0.000 0.771 84 R N -0.829 119.705 120.500 0.057 0.000 2.362 84 R HA 0.347 4.687 4.340 -0.000 0.000 0.227 84 R C 0.887 177.201 176.300 0.022 0.000 0.905 84 R CA 0.403 56.522 56.100 0.033 0.000 1.067 84 R CB 0.234 30.538 30.300 0.006 0.000 1.078 84 R HN 0.183 nan 8.270 nan 0.000 0.516 85 G N 0.890 109.709 108.800 0.031 0.000 2.814 85 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.677 85 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.677 85 G C 0.413 175.165 174.900 -0.247 0.000 1.429 85 G CA -0.672 44.380 45.100 -0.080 0.000 0.868 85 G HN -0.016 nan 8.290 nan 0.000 0.553 86 I N 0.635 120.816 120.570 -0.648 0.000 2.233 86 I HA -0.059 4.111 4.170 -0.000 0.000 0.243 86 I C 2.735 178.558 176.117 -0.490 0.000 1.093 86 I CA 2.213 63.009 61.300 -0.839 0.000 1.380 86 I CB -1.147 35.817 38.000 -1.726 0.000 1.067 86 I HN 0.803 nan 8.210 nan 0.000 0.413 87 K N 1.268 121.436 120.400 -0.387 0.000 2.074 87 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 87 K C 2.156 178.755 176.600 -0.001 0.000 1.048 87 K CA 1.896 58.181 56.287 -0.003 0.000 0.926 87 K CB -0.030 32.589 32.500 0.198 0.000 0.713 87 K HN 0.272 nan 8.250 nan 0.000 0.444 88 A N 1.013 123.819 122.820 -0.024 0.000 1.930 88 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 88 A C 2.016 179.609 177.584 0.014 0.000 1.175 88 A CA 1.297 53.344 52.037 0.016 0.000 0.627 88 A CB -0.561 18.445 19.000 0.011 0.000 0.815 88 A HN 0.395 nan 8.150 nan 0.000 0.443 89 L N -0.170 121.024 121.223 -0.049 0.000 2.046 89 L HA -0.050 4.290 4.340 -0.000 0.000 0.208 89 L C 2.635 179.480 176.870 -0.041 0.000 1.077 89 L CA 2.172 56.992 54.840 -0.033 0.000 0.747 89 L CB -0.867 41.141 42.059 -0.085 0.000 0.896 89 L HN 0.337 nan 8.230 nan 0.000 0.432 90 A N -0.679 122.063 122.820 -0.130 0.000 1.877 90 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 90 A C 1.995 179.405 177.584 -0.291 0.000 1.186 90 A CA 1.878 53.744 52.037 -0.285 0.000 0.620 90 A CB -0.895 17.999 19.000 -0.177 0.000 0.822 90 A HN 0.542 nan 8.150 nan 0.000 0.443 91 D N -1.560 118.845 120.400 0.009 0.000 2.123 91 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 91 D C 1.683 178.048 176.300 0.109 0.000 0.992 91 D CA 1.669 55.748 54.000 0.131 0.000 0.833 91 D CB -0.528 40.354 40.800 0.136 0.000 0.954 91 D HN 0.606 nan 8.370 nan 0.000 0.455 92 Y N 1.609 121.896 120.300 -0.023 0.000 2.128 92 Y HA -0.241 4.309 4.550 -0.000 0.000 0.284 92 Y C 2.312 178.197 175.900 -0.025 0.000 1.154 92 Y CA 1.220 59.311 58.100 -0.016 0.000 1.149 92 Y CB -0.347 38.100 38.460 -0.022 0.000 0.976 92 Y HN -0.204 nan 8.280 nan 0.000 0.505 93 V N -0.092 119.832 119.914 0.017 0.000 2.307 93 V HA -0.319 3.801 4.120 -0.000 0.000 0.245 93 V C 2.361 178.419 176.094 -0.060 0.000 1.045 93 V CA 2.245 64.505 62.300 -0.065 0.000 1.024 93 V CB -0.818 30.952 31.823 -0.088 0.000 0.651 93 V HN 0.479 nan 8.190 nan 0.000 0.449 94 H N 0.563 119.624 119.070 -0.014 0.000 2.352 94 H HA -0.068 4.488 4.556 -0.000 0.000 0.299 94 H C 2.356 177.651 175.328 -0.054 0.000 1.097 94 H CA 1.557 57.591 56.048 -0.023 0.000 1.311 94 H CB -0.704 29.061 29.762 0.004 0.000 1.377 94 H HN 0.449 nan 8.280 nan 0.000 0.504 95 A N 1.082 123.927 122.820 0.041 0.000 2.131 95 A HA -0.138 4.181 4.320 -0.000 0.000 0.220 95 A C 2.164 179.695 177.584 -0.088 0.000 1.158 95 A CA 1.046 53.058 52.037 -0.041 0.000 0.665 95 A CB -0.132 18.811 19.000 -0.096 0.000 0.795 95 A HN 0.157 nan 8.150 nan 0.000 0.460 96 R N -1.427 119.005 120.500 -0.114 0.000 2.334 96 R HA 0.163 4.503 4.340 -0.000 0.000 0.216 96 R C 1.182 177.458 176.300 -0.040 0.000 0.905 96 R CA 0.686 56.724 56.100 -0.105 0.000 1.064 96 R CB -0.315 29.895 30.300 -0.151 0.000 1.046 96 R HN 0.766 nan 8.270 nan 0.000 0.508 97 G N 1.333 110.127 108.800 -0.010 0.000 2.143 97 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.248 97 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.248 97 G C 0.146 175.049 174.900 0.004 0.000 0.991 97 G CA 0.251 45.352 45.100 0.001 0.000 0.689 97 G HN 0.205 nan 8.290 nan 0.000 0.522 98 L N -1.306 119.927 121.223 0.016 0.000 2.347 98 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 98 L C 0.637 177.526 176.870 0.032 0.000 1.019 98 L CA -1.122 53.716 54.840 -0.003 0.000 0.806 98 L CB 1.208 43.268 42.059 0.002 0.000 1.339 98 L HN -0.005 nan 8.230 nan 0.000 0.463 99 K N 0.752 121.124 120.400 -0.046 0.000 2.375 99 K HA 0.581 4.901 4.320 -0.000 0.000 0.249 99 K C -1.529 175.115 176.600 0.074 0.000 0.942 99 K CA -0.798 55.499 56.287 0.017 0.000 0.806 99 K CB 2.688 35.076 32.500 -0.187 0.000 1.227 99 K HN 0.191 nan 8.250 nan 0.000 0.430 100 L N 1.143 122.404 121.223 0.063 0.000 2.307 100 L HA 0.551 4.891 4.340 -0.000 0.000 0.284 100 L C -0.314 176.599 176.870 0.070 0.000 1.023 100 L CA 0.169 55.019 54.840 0.017 0.000 0.810 100 L CB 1.494 43.464 42.059 -0.149 0.000 1.231 100 L HN 0.742 nan 8.230 nan 0.000 0.423 101 G N 4.960 113.793 108.800 0.054 0.000 2.432 101 G HA2 0.637 4.597 3.960 -0.000 0.000 0.331 101 G HA3 0.637 4.597 3.960 -0.000 0.000 0.331 101 G C -1.359 173.432 174.900 -0.182 0.000 1.170 101 G CA -0.451 44.647 45.100 -0.003 0.000 0.943 101 G HN 0.727 nan 8.290 nan 0.000 0.483 102 I N -0.361 120.049 120.570 -0.267 0.000 3.206 102 I HA 0.747 4.917 4.170 -0.000 0.000 0.313 102 I C -1.625 174.348 176.117 -0.239 0.000 1.103 102 I CA -1.588 59.440 61.300 -0.455 0.000 0.985 102 I CB 2.620 40.163 38.000 -0.761 0.000 1.240 102 I HN 0.549 nan 8.210 nan 0.000 0.464 103 Y N 2.215 122.342 120.300 -0.288 0.000 2.462 103 Y HA 0.787 5.337 4.550 0.000 0.000 0.346 103 Y C -0.535 175.513 175.900 0.246 0.000 0.976 103 Y CA -0.365 57.747 58.100 0.020 0.000 1.044 103 Y CB 1.992 40.527 38.460 0.124 0.000 1.230 103 Y HN 0.568 nan 8.280 nan 0.000 0.455 104 G N 3.133 111.643 108.800 -0.483 0.000 2.708 104 G HA2 0.380 4.340 3.960 -0.000 0.000 0.289 104 G HA3 0.380 4.340 3.960 -0.000 0.000 0.289 104 G C -2.392 172.179 174.900 -0.549 0.000 1.416 104 G CA -0.776 44.200 45.100 -0.206 0.000 0.829 104 G HN 0.560 nan 8.290 nan 0.000 0.480 105 D N 0.549 120.818 120.400 -0.219 0.000 2.788 105 D HA 0.170 4.810 4.640 -0.000 0.000 0.247 105 D C -0.737 175.478 176.300 -0.142 0.000 1.236 105 D CA -0.523 53.361 54.000 -0.193 0.000 0.898 105 D CB 2.107 42.875 40.800 -0.054 0.000 1.401 105 D HN 0.241 nan 8.370 nan 0.000 0.549 106 L N 4.493 125.579 121.223 -0.230 0.000 2.454 106 L HA 0.522 4.862 4.340 -0.000 0.000 0.284 106 L C 0.251 176.992 176.870 -0.215 0.000 1.139 106 L CA 0.845 55.509 54.840 -0.294 0.000 0.911 106 L CB -0.660 41.042 42.059 -0.596 0.000 1.262 106 L HN 0.754 nan 8.230 nan 0.000 0.453 107 G N 4.656 113.382 108.800 -0.123 0.000 2.317 107 G HA2 0.108 4.068 3.960 -0.000 0.000 0.293 107 G HA3 0.108 4.068 3.960 -0.000 0.000 0.293 107 G C 0.262 175.160 174.900 -0.003 0.000 1.287 107 G CA -0.634 44.436 45.100 -0.051 0.000 0.850 107 G HN 0.455 nan 8.290 nan 0.000 0.515 108 R N -1.073 119.451 120.500 0.041 0.000 2.115 108 R HA 0.312 4.652 4.340 -0.000 0.000 0.226 108 R C 0.621 176.920 176.300 -0.003 0.000 1.100 108 R CA 0.918 57.018 56.100 0.001 0.000 0.980 108 R CB -0.075 30.210 30.300 -0.024 0.000 0.875 108 R HN 0.353 nan 8.270 nan 0.000 0.445 109 L N -0.501 120.768 121.223 0.077 0.000 2.465 109 L HA 0.254 4.593 4.340 -0.000 0.000 0.257 109 L C -0.129 176.906 176.870 0.275 0.000 0.988 109 L CA -1.018 53.884 54.840 0.103 0.000 0.827 109 L CB 2.414 44.427 42.059 -0.076 0.000 1.397 109 L HN 0.049 nan 8.230 nan 0.000 0.410 110 T N -3.184 111.525 114.554 0.258 0.000 2.868 110 T HA 0.085 4.435 4.350 -0.000 0.000 0.292 110 T C 1.192 176.105 174.700 0.355 0.000 1.028 110 T CA -0.597 61.693 62.100 0.317 0.000 1.059 110 T CB 1.049 70.169 68.868 0.421 0.000 0.991 110 T HN 0.681 nan 8.240 nan 0.000 0.531 111 c N 1.643 120.412 118.600 0.282 0.000 2.409 111 c HA 0.098 4.668 4.570 -0.000 0.000 0.284 111 c C 2.775 177.017 174.090 0.253 0.000 1.354 111 c CA 0.847 57.308 56.329 0.221 0.000 1.787 111 c CB -1.797 40.772 42.510 0.098 0.000 1.900 111 c HN 1.063 nan 8.230 nan 0.000 0.520 112 G N -1.338 107.616 108.800 0.257 0.000 3.042 112 G HA2 0.399 4.359 3.960 -0.000 0.000 0.212 112 G HA3 0.399 4.359 3.960 -0.000 0.000 0.212 112 G C 1.177 176.300 174.900 0.371 0.000 1.166 112 G CA 0.858 46.151 45.100 0.322 0.000 0.767 112 G HN 0.904 nan 8.290 nan 0.000 0.546 113 G N -1.423 107.552 108.800 0.292 0.000 2.144 113 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.218 113 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.218 113 G C 0.049 174.905 174.900 -0.073 0.000 0.988 113 G CA -0.050 45.100 45.100 0.084 0.000 0.659 113 G HN 0.421 nan 8.290 nan 0.000 0.522 114 Y N 0.026 120.350 120.300 0.039 0.000 2.458 114 Y HA 0.529 5.079 4.550 -0.000 0.000 0.322 114 Y C -1.779 174.112 175.900 -0.016 0.000 1.259 114 Y CA -2.411 55.681 58.100 -0.013 0.000 1.302 114 Y CB 0.954 39.384 38.460 -0.051 0.000 1.314 114 Y HN -0.068 nan 8.280 nan 0.000 0.509 115 P HA -0.042 nan 4.420 nan 0.000 0.258 115 P C -0.204 177.132 177.300 0.061 0.000 1.172 115 P CA 0.407 63.523 63.100 0.027 0.000 0.762 115 P CB 0.236 31.933 31.700 -0.005 0.000 0.764 116 G N 2.307 111.130 108.800 0.039 0.000 2.477 116 G HA2 0.373 4.333 3.960 -0.000 0.000 0.304 116 G HA3 0.373 4.333 3.960 -0.000 0.000 0.304 116 G C -0.566 174.338 174.900 0.007 0.000 1.175 116 G CA -0.377 44.747 45.100 0.040 0.000 0.907 116 G HN 0.289 nan 8.290 nan 0.000 0.509 117 T N 1.495 116.043 114.554 -0.011 0.000 3.016 117 T HA 0.396 4.746 4.350 -0.000 0.000 0.335 117 T C 0.907 175.560 174.700 -0.079 0.000 1.176 117 T CA -0.310 61.767 62.100 -0.039 0.000 0.987 117 T CB -0.149 68.703 68.868 -0.025 0.000 1.073 117 T HN 0.780 nan 8.240 nan 0.000 0.547 118 T N 1.041 115.552 114.554 -0.071 0.000 2.766 118 T HA 0.332 4.682 4.350 -0.000 0.000 0.295 118 T C 1.819 176.460 174.700 -0.097 0.000 1.024 118 T CA -0.877 61.174 62.100 -0.081 0.000 1.018 118 T CB 0.616 69.446 68.868 -0.063 0.000 1.002 118 T HN 0.323 nan 8.240 nan 0.000 0.532 119 L N 0.856 122.018 121.223 -0.102 0.000 2.081 119 L HA -0.133 4.207 4.340 -0.000 0.000 0.212 119 L C 2.647 179.462 176.870 -0.091 0.000 1.080 119 L CA 1.936 56.713 54.840 -0.106 0.000 0.754 119 L CB -0.755 41.245 42.059 -0.097 0.000 0.893 119 L HN 0.852 nan 8.230 nan 0.000 0.433 120 D N -0.681 119.672 120.400 -0.079 0.000 2.363 120 D HA -0.152 4.488 4.640 -0.000 0.000 0.220 120 D C 1.766 178.017 176.300 -0.081 0.000 0.994 120 D CA 0.551 54.507 54.000 -0.073 0.000 0.890 120 D CB -0.039 40.724 40.800 -0.062 0.000 0.906 120 D HN 0.309 nan 8.370 nan 0.000 0.530 121 R N 0.264 120.711 120.500 -0.089 0.000 2.365 121 R HA 0.172 4.512 4.340 -0.000 0.000 0.223 121 R C 2.165 178.393 176.300 -0.121 0.000 0.899 121 R CA -0.046 55.993 56.100 -0.101 0.000 1.059 121 R CB 0.192 30.437 30.300 -0.090 0.000 1.086 121 R HN 0.097 nan 8.270 nan 0.000 0.522 122 V N 1.607 121.453 119.914 -0.114 0.000 2.231 122 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 122 V C 1.893 177.909 176.094 -0.129 0.000 1.054 122 V CA 2.100 64.329 62.300 -0.119 0.000 1.015 122 V CB -0.322 31.429 31.823 -0.121 0.000 0.638 122 V HN 0.199 nan 8.190 nan 0.000 0.444 123 E N -0.184 119.945 120.200 -0.119 0.000 2.085 123 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 123 E C 2.222 178.731 176.600 -0.152 0.000 0.994 123 E CA 1.691 58.020 56.400 -0.119 0.000 0.801 123 E CB -0.378 29.264 29.700 -0.097 0.000 0.743 123 E HN 0.703 nan 8.360 nan 0.000 0.453 124 Q N 0.432 120.134 119.800 -0.163 0.000 2.050 124 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 124 Q C 1.139 176.950 176.000 -0.314 0.000 0.980 124 Q CA 1.753 57.435 55.803 -0.203 0.000 0.840 124 Q CB 0.032 28.666 28.738 -0.173 0.000 0.898 124 Q HN 0.191 nan 8.270 nan 0.000 0.424 125 D N 0.213 120.405 120.400 -0.347 0.000 2.117 125 D HA -0.117 4.523 4.640 -0.000 0.000 0.197 125 D C 1.720 177.554 176.300 -0.777 0.000 0.987 125 D CA 1.356 54.978 54.000 -0.629 0.000 0.829 125 D CB -0.315 40.221 40.800 -0.440 0.000 0.961 125 D HN 0.413 nan 8.370 nan 0.000 0.460 126 A N 0.592 123.217 122.820 -0.325 0.000 1.933 126 A HA -0.241 4.078 4.320 -0.000 0.000 0.218 126 A C 2.127 179.619 177.584 -0.153 0.000 1.175 126 A CA 1.692 53.662 52.037 -0.111 0.000 0.628 126 A CB -0.638 18.317 19.000 -0.075 0.000 0.814 126 A HN 0.239 nan 8.150 nan 0.000 0.444 127 Q N -0.955 118.709 119.800 -0.228 0.000 2.079 127 Q HA -0.138 4.202 4.340 -0.000 0.000 0.200 127 Q C 2.070 177.889 176.000 -0.302 0.000 0.974 127 Q CA 1.943 57.623 55.803 -0.206 0.000 0.840 127 Q CB -0.210 28.413 28.738 -0.191 0.000 0.898 127 Q HN 0.618 nan 8.270 nan 0.000 0.430 128 T N 0.651 114.901 114.554 -0.506 0.000 2.708 128 T HA -0.137 4.213 4.350 -0.000 0.000 0.266 128 T C 1.328 175.580 174.700 -0.746 0.000 1.037 128 T CA 1.388 63.022 62.100 -0.777 0.000 1.146 128 T CB -0.316 67.956 68.868 -0.995 0.000 0.865 128 T HN 0.225 nan 8.240 nan 0.000 0.435 129 F N 1.843 121.597 119.950 -0.327 0.000 2.102 129 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 129 F C 2.700 178.507 175.800 0.012 0.000 1.105 129 F CA 0.228 58.195 58.000 -0.055 0.000 1.239 129 F CB -1.499 37.514 39.000 0.022 0.000 0.991 129 F HN 0.143 nan 8.300 nan 0.000 0.474 130 A N 0.109 123.012 122.820 0.137 0.000 1.883 130 A HA -0.217 4.103 4.320 -0.000 0.000 0.217 130 A C 2.157 179.792 177.584 0.085 0.000 1.186 130 A CA 1.841 53.939 52.037 0.102 0.000 0.624 130 A CB -0.918 18.106 19.000 0.039 0.000 0.822 130 A HN 0.449 nan 8.150 nan 0.000 0.444 131 E N -1.298 118.895 120.200 -0.012 0.000 2.118 131 E HA -0.225 4.124 4.350 -0.000 0.000 0.195 131 E C 1.680 178.363 176.600 0.139 0.000 0.992 131 E CA 1.166 57.562 56.400 -0.007 0.000 0.804 131 E CB -0.202 29.416 29.700 -0.136 0.000 0.741 131 E HN 0.853 nan 8.360 nan 0.000 0.458 132 W N -0.030 121.316 121.300 0.076 0.000 2.595 132 W HA 0.085 4.745 4.660 0.000 0.000 0.257 132 W C 1.413 177.982 176.519 0.083 0.000 1.267 132 W CA 1.421 58.808 57.345 0.069 0.000 1.300 132 W CB -0.199 29.298 29.460 0.061 0.000 1.120 132 W HN 0.245 nan 8.180 nan 0.000 0.618 133 G N -0.204 108.792 108.800 0.327 0.000 2.131 133 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.201 133 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.201 133 G C -0.056 175.034 174.900 0.316 0.000 1.000 133 G CA -0.120 45.167 45.100 0.311 0.000 0.680 133 G HN -0.027 nan 8.290 nan 0.000 0.514 134 V N 0.871 120.938 119.914 0.254 0.000 2.763 134 V HA 0.218 4.338 4.120 -0.000 0.000 0.306 134 V C 1.092 177.295 176.094 0.182 0.000 1.059 134 V CA 1.058 63.459 62.300 0.169 0.000 1.138 134 V CB 1.240 33.142 31.823 0.133 0.000 0.940 134 V HN 0.375 nan 8.190 nan 0.000 0.489 135 D N 2.704 123.215 120.400 0.186 0.000 2.454 135 D HA 0.223 4.863 4.640 -0.000 0.000 0.214 135 D C 0.247 176.689 176.300 0.236 0.000 1.088 135 D CA 0.395 54.542 54.000 0.244 0.000 0.855 135 D CB 1.151 42.146 40.800 0.325 0.000 1.025 135 D HN 0.488 nan 8.370 nan 0.000 0.502 136 M N 1.117 120.804 119.600 0.144 0.000 2.470 136 M HA 0.395 4.875 4.480 -0.000 0.000 0.285 136 M C -2.380 173.910 176.300 -0.016 0.000 1.213 136 M CA -0.882 54.451 55.300 0.055 0.000 0.901 136 M CB 2.977 35.541 32.600 -0.060 0.000 1.718 136 M HN -0.133 nan 8.290 nan 0.000 0.469 137 L N 3.908 125.142 121.223 0.018 0.000 2.438 137 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 137 L C -1.662 175.263 176.870 0.091 0.000 0.972 137 L CA -0.182 54.646 54.840 -0.020 0.000 0.831 137 L CB 1.833 43.883 42.059 -0.016 0.000 1.273 137 L HN 0.754 nan 8.230 nan 0.000 0.405 138 K N 4.928 125.349 120.400 0.034 0.000 2.240 138 K HA 0.501 4.821 4.320 -0.000 0.000 0.271 138 K C -1.584 175.016 176.600 -0.001 0.000 1.018 138 K CA -0.712 55.619 56.287 0.072 0.000 0.874 138 K CB 1.219 33.791 32.500 0.121 0.000 1.098 138 K HN 0.666 nan 8.250 nan 0.000 0.458 139 L N 5.102 126.380 121.223 0.092 0.000 2.283 139 L HA 0.285 4.625 4.340 -0.000 0.000 0.281 139 L C -0.431 176.496 176.870 0.095 0.000 1.033 139 L CA -0.203 54.672 54.840 0.057 0.000 0.848 139 L CB 0.741 42.946 42.059 0.245 0.000 1.226 139 L HN 0.710 nan 8.230 nan 0.000 0.429 140 D N 2.660 122.994 120.400 -0.110 0.000 2.371 140 D HA 0.370 5.010 4.640 -0.000 0.000 0.242 140 D C 0.618 176.894 176.300 -0.039 0.000 1.218 140 D CA 0.388 54.408 54.000 0.034 0.000 0.945 140 D CB 1.732 42.543 40.800 0.018 0.000 1.137 140 D HN 0.652 nan 8.370 nan 0.000 0.464 141 G N 0.058 108.684 108.800 -0.289 0.000 4.100 141 G HA2 0.179 4.139 3.960 -0.000 0.000 0.294 141 G HA3 0.179 4.139 3.960 -0.000 0.000 0.294 141 G C 0.207 174.443 174.900 -1.107 0.000 1.040 141 G CA -0.165 44.467 45.100 -0.781 0.000 0.829 141 G HN 0.480 nan 8.290 nan 0.000 0.505 142 c N 0.109 118.344 118.600 -0.608 0.000 2.656 142 c HA 0.322 4.892 4.570 -0.000 0.000 0.391 142 c C 0.704 174.597 174.090 -0.329 0.000 1.300 142 c CA 0.217 56.250 56.329 -0.494 0.000 2.302 142 c CB -0.668 41.639 42.510 -0.338 0.000 2.655 142 c HN 0.701 nan 8.230 nan 0.000 0.656 143 Y N 1.077 121.332 120.300 -0.075 0.000 3.305 143 Y HA -0.197 4.353 4.550 -0.000 0.000 0.212 143 Y C 0.784 176.633 175.900 -0.084 0.000 1.248 143 Y CA 0.982 59.049 58.100 -0.055 0.000 1.359 143 Y CB -2.376 36.065 38.460 -0.032 0.000 1.407 143 Y HN 0.788 nan 8.280 nan 0.000 0.572 144 S N -1.830 113.841 115.700 -0.050 0.000 2.540 144 S HA 0.814 5.284 4.470 -0.000 0.000 0.275 144 S C -0.031 174.541 174.600 -0.046 0.000 1.123 144 S CA -0.465 57.697 58.200 -0.064 0.000 0.907 144 S CB 2.249 65.365 63.200 -0.139 0.000 1.081 144 S HN 0.705 nan 8.310 nan 0.000 0.476 145 S N 1.417 117.104 115.700 -0.021 0.000 2.632 145 S HA 0.583 5.053 4.470 -0.000 0.000 0.267 145 S C 1.462 176.074 174.600 0.020 0.000 1.276 145 S CA -0.234 57.971 58.200 0.008 0.000 0.998 145 S CB 0.389 63.595 63.200 0.010 0.000 0.953 145 S HN 1.345 nan 8.310 nan 0.000 0.547 146 G N 0.674 109.512 108.800 0.063 0.000 2.442 146 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.219 146 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.219 146 G C 1.269 176.223 174.900 0.090 0.000 1.141 146 G CA 1.018 46.189 45.100 0.119 0.000 0.763 146 G HN 0.805 nan 8.290 nan 0.000 0.554 147 K N 0.419 120.845 120.400 0.043 0.000 2.057 147 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 147 K C 2.374 178.958 176.600 -0.028 0.000 1.050 147 K CA 1.465 57.763 56.287 0.019 0.000 0.935 147 K CB -0.153 32.353 32.500 0.009 0.000 0.715 147 K HN 0.378 nan 8.250 nan 0.000 0.439 148 E N 0.299 120.469 120.200 -0.050 0.000 2.106 148 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 148 E C 2.184 178.675 176.600 -0.183 0.000 0.984 148 E CA 1.297 57.636 56.400 -0.101 0.000 0.806 148 E CB 0.110 29.754 29.700 -0.092 0.000 0.750 148 E HN 0.407 nan 8.360 nan 0.000 0.458 149 Q N 0.115 119.802 119.800 -0.188 0.000 2.083 149 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 149 Q C 2.293 177.917 176.000 -0.627 0.000 0.969 149 Q CA 1.099 56.682 55.803 -0.366 0.000 0.838 149 Q CB -0.132 28.459 28.738 -0.244 0.000 0.900 149 Q HN 0.230 nan 8.270 nan 0.000 0.436 150 A N 0.975 123.604 122.820 -0.319 0.000 1.978 150 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 150 A C 2.030 179.488 177.584 -0.211 0.000 1.170 150 A CA 1.869 53.798 52.037 -0.179 0.000 0.636 150 A CB -0.351 18.735 19.000 0.143 0.000 0.810 150 A HN 0.289 nan 8.150 nan 0.000 0.448 151 Q N -0.702 118.985 119.800 -0.188 0.000 2.134 151 Q HA 0.146 4.486 4.340 -0.000 0.000 0.195 151 Q C 1.981 177.868 176.000 -0.188 0.000 0.958 151 Q CA 1.847 57.566 55.803 -0.141 0.000 0.840 151 Q CB -0.939 27.736 28.738 -0.104 0.000 0.918 151 Q HN 0.370 nan 8.270 nan 0.000 0.467 152 G N -0.610 108.027 108.800 -0.271 0.000 2.421 152 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 152 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 152 G C 0.977 175.674 174.900 -0.338 0.000 1.171 152 G CA 0.925 45.834 45.100 -0.319 0.000 0.775 152 G HN 0.387 nan 8.290 nan 0.000 0.543 153 Y N 1.678 121.766 120.300 -0.353 0.000 2.145 153 Y HA -0.021 4.529 4.550 -0.000 0.000 0.286 153 Y C 0.536 176.441 175.900 0.008 0.000 1.145 153 Y CA 1.760 59.753 58.100 -0.178 0.000 1.148 153 Y CB -1.180 37.008 38.460 -0.454 0.000 0.981 153 Y HN 0.258 nan 8.280 nan 0.000 0.507 154 P HA -0.180 nan 4.420 nan 0.000 0.217 154 P C 1.379 178.704 177.300 0.042 0.000 1.150 154 P CA 1.763 64.929 63.100 0.111 0.000 0.832 154 P CB -0.049 31.694 31.700 0.072 0.000 0.787 155 Q N -0.962 118.820 119.800 -0.029 0.000 2.084 155 Q HA -0.198 4.142 4.340 -0.000 0.000 0.202 155 Q C 2.041 177.993 176.000 -0.081 0.000 0.978 155 Q CA 1.555 57.322 55.803 -0.060 0.000 0.844 155 Q CB -0.433 28.249 28.738 -0.094 0.000 0.898 155 Q HN 0.056 nan 8.270 nan 0.000 0.426 156 M N -0.099 119.443 119.600 -0.097 0.000 2.254 156 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 156 M C 1.775 177.893 176.300 -0.303 0.000 1.066 156 M CA 1.631 56.824 55.300 -0.178 0.000 1.123 156 M CB -0.372 32.130 32.600 -0.165 0.000 1.388 156 M HN 0.224 nan 8.290 nan 0.000 0.425 157 A N 0.445 123.135 122.820 -0.216 0.000 1.877 157 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 157 A C 2.292 179.814 177.584 -0.103 0.000 1.186 157 A CA 1.870 53.793 52.037 -0.191 0.000 0.620 157 A CB -0.624 18.454 19.000 0.131 0.000 0.822 157 A HN 0.594 nan 8.150 nan 0.000 0.443 158 R N -0.595 119.872 120.500 -0.054 0.000 2.081 158 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 158 R C 2.523 178.787 176.300 -0.060 0.000 1.131 158 R CA 1.196 57.273 56.100 -0.039 0.000 0.960 158 R CB -0.522 29.762 30.300 -0.026 0.000 0.856 158 R HN 0.511 nan 8.270 nan 0.000 0.436 159 A N 1.482 124.250 122.820 -0.087 0.000 1.908 159 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 159 A C 2.226 179.761 177.584 -0.082 0.000 1.181 159 A CA 1.229 53.214 52.037 -0.087 0.000 0.627 159 A CB -0.597 18.341 19.000 -0.103 0.000 0.818 159 A HN 0.173 nan 8.150 nan 0.000 0.445 160 L N -0.172 120.983 121.223 -0.113 0.000 2.046 160 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 160 L C 2.658 179.504 176.870 -0.040 0.000 1.077 160 L CA 1.561 56.351 54.840 -0.083 0.000 0.747 160 L CB -0.661 41.306 42.059 -0.153 0.000 0.896 160 L HN 0.548 nan 8.230 nan 0.000 0.432 161 N N 0.673 119.350 118.700 -0.038 0.000 2.120 161 N HA -0.190 4.550 4.740 -0.000 0.000 0.188 161 N C 1.806 177.311 175.510 -0.009 0.000 1.024 161 N CA 1.605 54.651 53.050 -0.008 0.000 0.852 161 N CB 0.093 38.580 38.487 0.000 0.000 1.003 161 N HN 0.313 nan 8.380 nan 0.000 0.424 162 A N 0.150 122.958 122.820 -0.021 0.000 2.019 162 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 162 A C 2.229 179.801 177.584 -0.020 0.000 1.164 162 A CA 2.224 54.248 52.037 -0.022 0.000 0.644 162 A CB -1.186 17.795 19.000 -0.033 0.000 0.805 162 A HN 0.634 nan 8.150 nan 0.000 0.449 163 T N -3.942 110.600 114.554 -0.021 0.000 3.007 163 T HA 0.270 4.620 4.350 -0.000 0.000 0.270 163 T C 1.624 176.323 174.700 -0.001 0.000 1.107 163 T CA 1.276 63.367 62.100 -0.016 0.000 1.118 163 T CB -0.480 68.382 68.868 -0.011 0.000 0.889 163 T HN 1.731 nan 8.240 nan 0.000 0.506 164 G N 1.402 110.204 108.800 0.004 0.000 2.184 164 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 164 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 164 G C 0.160 175.073 174.900 0.023 0.000 0.975 164 G CA 0.280 45.387 45.100 0.012 0.000 0.642 164 G HN 0.867 nan 8.290 nan 0.000 0.536 165 R N 1.492 122.010 120.500 0.030 0.000 2.255 165 R HA 0.479 4.819 4.340 -0.000 0.000 0.326 165 R C -2.230 174.105 176.300 0.058 0.000 0.986 165 R CA -1.911 54.217 56.100 0.045 0.000 0.847 165 R CB 1.193 31.527 30.300 0.058 0.000 1.111 165 R HN 0.097 nan 8.270 nan 0.000 0.452 166 P HA 0.055 nan 4.420 nan 0.000 0.265 166 P C -0.794 176.572 177.300 0.110 0.000 1.222 166 P CA 0.432 63.582 63.100 0.084 0.000 0.767 166 P CB 0.531 32.281 31.700 0.083 0.000 0.801 167 I N 3.603 124.240 120.570 0.111 0.000 2.478 167 I HA 0.171 4.341 4.170 -0.000 0.000 0.287 167 I C 0.230 176.437 176.117 0.149 0.000 1.042 167 I CA -1.362 60.015 61.300 0.129 0.000 1.067 167 I CB 2.446 40.505 38.000 0.100 0.000 1.233 167 I HN 0.009 nan 8.210 nan 0.000 0.431 168 V N 6.160 126.166 119.914 0.154 0.000 2.599 168 V HA -0.092 4.028 4.120 -0.000 0.000 0.300 168 V C -0.570 175.644 176.094 0.200 0.000 1.034 168 V CA 0.364 62.746 62.300 0.137 0.000 1.115 168 V CB 0.208 32.023 31.823 -0.015 0.000 0.934 168 V HN 0.446 nan 8.190 nan 0.000 0.485 169 Y N 4.828 125.177 120.300 0.081 0.000 2.345 169 Y HA 0.496 5.046 4.550 -0.000 0.000 0.331 169 Y C 0.216 176.199 175.900 0.138 0.000 0.959 169 Y CA -1.052 57.113 58.100 0.108 0.000 1.204 169 Y CB 1.495 40.039 38.460 0.141 0.000 1.135 169 Y HN 0.596 nan 8.280 nan 0.000 0.477 170 S N 6.107 121.849 115.700 0.071 0.000 2.429 170 S HA 0.624 5.094 4.470 -0.000 0.000 0.302 170 S C -1.028 173.522 174.600 -0.083 0.000 1.115 170 S CA -0.387 57.806 58.200 -0.012 0.000 1.095 170 S CB -0.397 62.823 63.200 0.034 0.000 0.987 170 S HN 0.684 nan 8.310 nan 0.000 0.474 171 c N 4.164 122.715 118.600 -0.081 0.000 2.322 171 c HA 0.504 5.074 4.570 -0.000 0.000 0.324 171 c C 1.451 175.594 174.090 0.088 0.000 1.284 171 c CA -0.756 55.549 56.329 -0.041 0.000 1.606 171 c CB 0.837 43.224 42.510 -0.206 0.000 2.251 171 c HN 0.948 nan 8.230 nan 0.000 0.502 172 S N 0.836 116.628 115.700 0.153 0.000 2.575 172 S HA -0.044 4.426 4.470 -0.000 0.000 0.215 172 S C 1.446 176.193 174.600 0.244 0.000 0.966 172 S CA -0.309 58.033 58.200 0.236 0.000 0.911 172 S CB -0.152 63.277 63.200 0.381 0.000 0.780 172 S HN 0.932 nan 8.310 nan 0.000 0.514 173 W N 3.927 124.964 121.300 -0.440 0.000 2.290 173 W HA -0.158 4.502 4.660 -0.000 0.000 0.323 173 W C -1.817 174.580 176.519 -0.202 0.000 1.260 173 W CA 1.450 58.455 57.345 -0.567 0.000 1.266 173 W CB -1.968 26.760 29.460 -1.220 0.000 1.149 173 W HN 0.255 nan 8.180 nan 0.000 0.482 174 P HA -0.165 nan 4.420 nan 0.000 0.215 174 P C 1.724 178.966 177.300 -0.097 0.000 1.153 174 P CA 3.320 66.247 63.100 -0.288 0.000 0.853 174 P CB -0.571 30.971 31.700 -0.264 0.000 0.788 175 A N -1.396 121.403 122.820 -0.034 0.000 1.940 175 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 175 A C 1.955 179.382 177.584 -0.262 0.000 1.176 175 A CA 1.577 53.509 52.037 -0.176 0.000 0.631 175 A CB -1.960 16.888 19.000 -0.254 0.000 0.814 175 A HN 0.188 nan 8.150 nan 0.000 0.446 176 Y N -0.657 119.643 120.300 -0.000 0.000 2.516 176 Y HA -0.030 4.520 4.550 -0.000 0.000 0.291 176 Y C 2.019 177.928 175.900 0.015 0.000 1.131 176 Y CA 1.148 59.260 58.100 0.019 0.000 1.281 176 Y CB 0.301 38.810 38.460 0.082 0.000 1.013 176 Y HN 0.283 nan 8.280 nan 0.000 0.554 177 Q N -0.753 119.096 119.800 0.082 0.000 2.198 177 Q HA 0.280 4.620 4.340 -0.000 0.000 0.209 177 Q C 1.554 177.530 176.000 -0.039 0.000 0.848 177 Q CA 0.618 56.428 55.803 0.012 0.000 0.974 177 Q CB 0.914 29.603 28.738 -0.080 0.000 1.115 177 Q HN 0.561 nan 8.270 nan 0.000 0.494 178 G N -0.102 108.676 108.800 -0.037 0.000 2.194 178 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.236 178 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.236 178 G C 0.871 175.822 174.900 0.085 0.000 0.987 178 G CA 0.244 45.348 45.100 0.005 0.000 0.635 178 G HN 0.708 nan 8.290 nan 0.000 0.520 179 G N -1.014 107.807 108.800 0.035 0.000 2.196 179 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.268 179 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.268 179 G C 0.316 175.402 174.900 0.309 0.000 0.975 179 G CA 1.235 46.460 45.100 0.208 0.000 0.648 179 G HN 1.507 nan 8.290 nan 0.000 0.538 180 L N 0.886 122.184 121.223 0.125 0.000 2.354 180 L HA 0.589 4.929 4.340 -0.000 0.000 0.264 180 L C -2.022 174.811 176.870 -0.061 0.000 1.008 180 L CA -2.631 52.249 54.840 0.067 0.000 0.819 180 L CB 2.542 44.630 42.059 0.047 0.000 1.339 180 L HN -0.129 nan 8.230 nan 0.000 0.420 181 P HA 0.178 nan 4.420 nan 0.000 0.274 181 P C -2.250 175.002 177.300 -0.081 0.000 1.237 181 P CA -1.111 61.917 63.100 -0.119 0.000 0.793 181 P CB 0.467 32.114 31.700 -0.089 0.000 0.977 182 P HA 0.055 nan 4.420 nan 0.000 0.240 182 P C 1.101 178.306 177.300 -0.158 0.000 1.190 182 P CA 0.839 63.870 63.100 -0.115 0.000 0.781 182 P CB 0.328 31.981 31.700 -0.078 0.000 0.931 183 K N -0.054 120.260 120.400 -0.144 0.000 2.103 183 K HA -0.013 4.307 4.320 -0.000 0.000 0.207 183 K C 0.771 177.186 176.600 -0.310 0.000 1.048 183 K CA 0.817 57.003 56.287 -0.167 0.000 0.930 183 K CB -0.180 32.251 32.500 -0.115 0.000 0.716 183 K HN 0.082 nan 8.250 nan 0.000 0.444 184 V N 2.140 121.810 119.914 -0.406 0.000 2.472 184 V HA 0.119 4.239 4.120 -0.000 0.000 0.290 184 V C -0.309 175.340 176.094 -0.741 0.000 1.037 184 V CA -0.996 60.874 62.300 -0.716 0.000 0.908 184 V CB 1.501 32.789 31.823 -0.891 0.000 0.985 184 V HN 0.192 nan 8.190 nan 0.000 0.454 185 N N 2.952 121.142 118.700 -0.850 0.000 2.621 185 N HA 0.254 4.994 4.740 -0.000 0.000 0.237 185 N C 0.094 175.096 175.510 -0.845 0.000 0.997 185 N CA -0.355 52.290 53.050 -0.675 0.000 0.918 185 N CB 0.711 38.920 38.487 -0.463 0.000 1.122 185 N HN 0.562 nan 8.380 nan 0.000 0.510 186 Y N 1.358 121.146 120.300 -0.854 0.000 2.497 186 Y HA -0.056 4.494 4.550 -0.000 0.000 0.292 186 Y C 2.173 177.648 175.900 -0.708 0.000 1.137 186 Y CA 0.935 58.440 58.100 -0.993 0.000 1.285 186 Y CB 0.072 37.760 38.460 -1.287 0.000 0.991 186 Y HN 0.425 nan 8.280 nan 0.000 0.556 187 T N 0.106 114.419 114.554 -0.401 0.000 2.812 187 T HA -0.159 4.191 4.350 -0.000 0.000 0.264 187 T C 1.967 176.559 174.700 -0.179 0.000 1.042 187 T CA 1.240 63.264 62.100 -0.126 0.000 1.140 187 T CB -0.530 68.314 68.868 -0.039 0.000 0.870 187 T HN 0.208 nan 8.240 nan 0.000 0.445 188 L N 1.084 122.160 121.223 -0.245 0.000 2.046 188 L HA 0.070 4.410 4.340 -0.000 0.000 0.208 188 L C 2.137 178.890 176.870 -0.195 0.000 1.077 188 L CA 1.552 56.285 54.840 -0.179 0.000 0.747 188 L CB -0.807 41.144 42.059 -0.180 0.000 0.896 188 L HN 0.225 nan 8.230 nan 0.000 0.432 189 L N -0.468 120.501 121.223 -0.423 0.000 2.042 189 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 189 L C 2.511 179.228 176.870 -0.254 0.000 1.076 189 L CA 1.412 55.951 54.840 -0.502 0.000 0.749 189 L CB -1.335 40.009 42.059 -1.192 0.000 0.893 189 L HN 0.490 nan 8.230 nan 0.000 0.432 190 G N -0.677 107.975 108.800 -0.246 0.000 2.432 190 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.219 190 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.219 190 G C 1.414 176.308 174.900 -0.010 0.000 1.135 190 G CA 0.592 45.685 45.100 -0.012 0.000 0.767 190 G HN 0.459 nan 8.290 nan 0.000 0.550 191 E N -0.067 120.119 120.200 -0.023 0.000 2.158 191 E HA 0.009 4.359 4.350 -0.000 0.000 0.191 191 E C 2.439 179.106 176.600 0.112 0.000 0.982 191 E CA 0.950 57.367 56.400 0.029 0.000 0.823 191 E CB -0.054 29.654 29.700 0.013 0.000 0.766 191 E HN 0.755 nan 8.360 nan 0.000 0.468 192 I N -2.687 117.976 120.570 0.154 0.000 3.708 192 I HA 0.190 4.360 4.170 -0.000 0.000 0.302 192 I C 0.562 176.909 176.117 0.384 0.000 1.255 192 I CA -0.153 61.301 61.300 0.258 0.000 1.362 192 I CB 0.515 38.686 38.000 0.285 0.000 1.100 192 I HN -0.098 nan 8.210 nan 0.000 0.434 193 c N 1.032 119.834 118.600 0.336 0.000 2.667 193 c HA 0.369 4.939 4.570 -0.000 0.000 0.323 193 c C 1.241 175.561 174.090 0.384 0.000 1.214 193 c CA -0.361 56.166 56.329 0.330 0.000 1.721 193 c CB 1.335 43.993 42.510 0.246 0.000 2.275 193 c HN 0.359 nan 8.230 nan 0.000 0.491 194 N N 0.122 118.985 118.700 0.272 0.000 2.395 194 N HA 0.251 4.991 4.740 -0.000 0.000 0.175 194 N C -0.172 175.382 175.510 0.075 0.000 1.029 194 N CA 0.628 53.795 53.050 0.195 0.000 0.897 194 N CB 0.146 38.751 38.487 0.197 0.000 0.991 194 N HN 0.671 nan 8.380 nan 0.000 0.441 195 L N -3.342 117.903 121.223 0.037 0.000 2.710 195 L HA 0.651 4.991 4.340 -0.000 0.000 0.260 195 L C -2.149 174.711 176.870 -0.018 0.000 0.993 195 L CA -1.339 53.363 54.840 -0.230 0.000 0.877 195 L CB 0.977 42.989 42.059 -0.079 0.000 1.461 195 L HN -0.008 nan 8.230 nan 0.000 0.413 196 W N -0.247 121.122 121.300 0.114 0.000 3.256 196 W HA 0.715 5.375 4.660 -0.000 0.000 0.324 196 W C -1.111 175.482 176.519 0.123 0.000 1.196 196 W CA -0.952 56.439 57.345 0.078 0.000 1.206 196 W CB 0.959 30.460 29.460 0.069 0.000 1.385 196 W HN 0.381 nan 8.180 nan 0.000 0.522 197 R N 2.786 123.469 120.500 0.305 0.000 2.242 197 R HA 0.134 4.474 4.340 -0.000 0.000 0.334 197 R C 0.111 176.587 176.300 0.293 0.000 1.071 197 R CA -0.106 56.140 56.100 0.244 0.000 0.922 197 R CB 0.440 30.831 30.300 0.153 0.000 1.023 197 R HN 0.738 nan 8.270 nan 0.000 0.458 198 N N 1.497 120.437 118.700 0.401 0.000 2.376 198 N HA -0.072 4.668 4.740 -0.000 0.000 0.177 198 N C 0.093 175.570 175.510 -0.055 0.000 1.024 198 N CA 0.900 54.136 53.050 0.311 0.000 0.893 198 N CB 0.001 38.761 38.487 0.456 0.000 0.980 198 N HN 0.500 nan 8.380 nan 0.000 0.439 199 Y N 0.370 120.500 120.300 -0.284 0.000 3.048 199 Y HA 0.338 4.888 4.550 -0.000 0.000 0.305 199 Y C -0.898 174.806 175.900 -0.327 0.000 1.538 199 Y CA -1.701 56.034 58.100 -0.607 0.000 1.082 199 Y CB 0.567 38.426 38.460 -1.001 0.000 1.388 199 Y HN -0.197 nan 8.280 nan 0.000 0.557 200 D N 1.494 121.231 120.400 -1.105 0.000 2.400 200 D HA 0.076 4.716 4.640 -0.000 0.000 0.238 200 D C -0.954 175.178 176.300 -0.280 0.000 1.157 200 D CA 0.466 54.032 54.000 -0.724 0.000 0.889 200 D CB 0.323 40.571 40.800 -0.920 0.000 1.199 200 D HN 0.304 nan 8.370 nan 0.000 0.436 201 D N 0.675 120.976 120.400 -0.164 0.000 2.443 201 D HA 0.069 4.708 4.640 -0.000 0.000 0.239 201 D C 0.432 176.755 176.300 0.038 0.000 1.136 201 D CA -0.059 53.938 54.000 -0.005 0.000 0.879 201 D CB 0.594 41.428 40.800 0.058 0.000 1.195 201 D HN 0.289 nan 8.370 nan 0.000 0.443 202 I N 1.721 122.357 120.570 0.110 0.000 2.575 202 I HA -0.020 4.150 4.170 -0.000 0.000 0.285 202 I C -0.071 176.100 176.117 0.091 0.000 1.085 202 I CA -0.231 61.141 61.300 0.119 0.000 1.403 202 I CB 0.373 38.467 38.000 0.156 0.000 1.409 202 I HN 0.115 nan 8.210 nan 0.000 0.557 203 Q N 4.729 124.571 119.800 0.070 0.000 2.378 203 Q HA 0.260 4.600 4.340 -0.000 0.000 0.276 203 Q C -1.047 174.982 176.000 0.048 0.000 1.083 203 Q CA -0.616 55.218 55.803 0.052 0.000 0.856 203 Q CB 1.164 29.930 28.738 0.047 0.000 1.383 203 Q HN 0.511 nan 8.270 nan 0.000 0.458 204 D N 1.349 121.774 120.400 0.042 0.000 2.608 204 D HA 0.177 4.817 4.640 -0.000 0.000 0.224 204 D C -0.958 175.397 176.300 0.090 0.000 1.123 204 D CA 0.180 54.215 54.000 0.058 0.000 1.030 204 D CB -0.348 40.503 40.800 0.085 0.000 1.093 204 D HN 0.501 nan 8.370 nan 0.000 0.497 205 S N 0.990 116.755 115.700 0.109 0.000 2.552 205 S HA 0.140 4.610 4.470 -0.000 0.000 0.272 205 S C 0.617 175.357 174.600 0.232 0.000 1.150 205 S CA -1.060 57.233 58.200 0.155 0.000 0.849 205 S CB 0.375 63.649 63.200 0.123 0.000 1.113 205 S HN 0.396 nan 8.310 nan 0.000 0.458 206 W N 1.688 123.016 121.300 0.047 0.000 2.358 206 W HA -0.119 4.541 4.660 -0.000 0.000 0.303 206 W C 0.555 177.131 176.519 0.096 0.000 1.208 206 W CA 1.854 59.237 57.345 0.063 0.000 1.274 206 W CB -0.253 29.243 29.460 0.061 0.000 1.138 206 W HN 0.829 nan 8.180 nan 0.000 0.515 207 D N -0.135 120.309 120.400 0.074 0.000 2.178 207 D HA -0.183 4.457 4.640 -0.000 0.000 0.201 207 D C 2.290 178.571 176.300 -0.033 0.000 0.980 207 D CA 1.634 55.604 54.000 -0.049 0.000 0.842 207 D CB -0.527 40.297 40.800 0.040 0.000 0.948 207 D HN 0.083 nan 8.370 nan 0.000 0.472 208 S N -0.392 115.327 115.700 0.031 0.000 2.355 208 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 208 S C 2.141 176.787 174.600 0.077 0.000 1.031 208 S CA 0.925 59.162 58.200 0.063 0.000 0.993 208 S CB -0.241 63.005 63.200 0.078 0.000 0.859 208 S HN 0.039 nan 8.310 nan 0.000 0.453 209 V N 2.354 122.287 119.914 0.032 0.000 2.287 209 V HA -0.169 3.951 4.120 -0.000 0.000 0.248 209 V C 2.444 178.517 176.094 -0.034 0.000 1.053 209 V CA 1.947 64.275 62.300 0.047 0.000 1.027 209 V CB -0.757 31.054 31.823 -0.020 0.000 0.646 209 V HN 0.482 nan 8.190 nan 0.000 0.447 210 L N -0.081 120.958 121.223 -0.306 0.000 2.083 210 L HA -0.174 4.166 4.340 -0.000 0.000 0.209 210 L C 2.721 179.614 176.870 0.039 0.000 1.083 210 L CA 1.834 56.540 54.840 -0.222 0.000 0.752 210 L CB -0.690 41.140 42.059 -0.381 0.000 0.899 210 L HN 0.413 nan 8.230 nan 0.000 0.433 211 S N 0.203 115.950 115.700 0.079 0.000 2.382 211 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 211 S C 1.947 176.745 174.600 0.329 0.000 1.027 211 S CA 1.169 59.487 58.200 0.197 0.000 0.991 211 S CB -0.170 63.143 63.200 0.189 0.000 0.823 211 S HN 0.304 nan 8.310 nan 0.000 0.469 212 I N 0.694 121.478 120.570 0.356 0.000 2.233 212 I HA -0.093 4.077 4.170 -0.000 0.000 0.243 212 I C 2.323 178.678 176.117 0.397 0.000 1.093 212 I CA 0.778 62.361 61.300 0.472 0.000 1.380 212 I CB -0.372 37.905 38.000 0.463 0.000 1.067 212 I HN 0.178 nan 8.210 nan 0.000 0.413 213 V N 0.948 121.040 119.914 0.298 0.000 2.287 213 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 213 V C 2.069 178.419 176.094 0.426 0.000 1.053 213 V CA 2.103 64.603 62.300 0.334 0.000 1.027 213 V CB -0.640 31.377 31.823 0.323 0.000 0.646 213 V HN 0.412 nan 8.190 nan 0.000 0.447 214 D N -1.623 118.971 120.400 0.323 0.000 2.144 214 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 214 D C 1.702 178.107 176.300 0.176 0.000 0.984 214 D CA 1.304 55.464 54.000 0.266 0.000 0.834 214 D CB -0.245 40.672 40.800 0.194 0.000 0.955 214 D HN 0.667 nan 8.370 nan 0.000 0.465 215 W N 0.400 121.643 121.300 -0.096 0.000 2.379 215 W HA -0.133 4.527 4.660 -0.000 0.000 0.307 215 W C 1.969 178.256 176.519 -0.387 0.000 1.200 215 W CA 1.075 58.188 57.345 -0.385 0.000 1.297 215 W CB -0.565 28.270 29.460 -1.042 0.000 1.140 215 W HN -0.167 nan 8.180 nan 0.000 0.507 216 F N -0.822 119.066 119.950 -0.104 0.000 2.134 216 F HA -0.137 4.390 4.527 -0.000 0.000 0.299 216 F C 2.023 177.531 175.800 -0.486 0.000 1.097 216 F CA 1.597 59.382 58.000 -0.359 0.000 1.264 216 F CB -0.994 37.737 39.000 -0.448 0.000 1.001 216 F HN -0.204 nan 8.300 nan 0.000 0.479 217 F N -0.647 119.357 119.950 0.090 0.000 2.293 217 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 217 F C 2.463 178.225 175.800 -0.064 0.000 1.089 217 F CA 1.142 59.174 58.000 0.053 0.000 1.377 217 F CB -1.432 37.676 39.000 0.180 0.000 1.051 217 F HN -0.213 nan 8.300 nan 0.000 0.511 218 T N -0.248 114.312 114.554 0.011 0.000 2.788 218 T HA -0.142 4.208 4.350 -0.000 0.000 0.268 218 T C 1.456 176.025 174.700 -0.219 0.000 1.044 218 T CA 1.317 63.360 62.100 -0.096 0.000 1.139 218 T CB -0.248 68.536 68.868 -0.141 0.000 0.867 218 T HN 0.165 nan 8.240 nan 0.000 0.454 219 N N 1.760 120.207 118.700 -0.420 0.000 2.276 219 N HA 0.030 4.770 4.740 -0.000 0.000 0.212 219 N C 1.805 177.113 175.510 -0.337 0.000 1.127 219 N CA -0.038 52.718 53.050 -0.490 0.000 0.834 219 N CB 0.220 38.134 38.487 -0.954 0.000 1.014 219 N HN 0.689 nan 8.380 nan 0.000 0.491 220 Q N 0.210 119.895 119.800 -0.193 0.000 2.197 220 Q HA -0.173 4.167 4.340 -0.000 0.000 0.207 220 Q C 0.312 176.266 176.000 -0.077 0.000 0.984 220 Q CA 1.272 57.014 55.803 -0.102 0.000 0.869 220 Q CB -0.159 28.600 28.738 0.034 0.000 0.906 220 Q HN 0.023 nan 8.270 nan 0.000 0.426 221 D N 1.284 121.639 120.400 -0.076 0.000 2.182 221 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 221 D C 1.871 178.158 176.300 -0.022 0.000 0.986 221 D CA 1.786 55.755 54.000 -0.052 0.000 0.847 221 D CB 0.132 40.903 40.800 -0.049 0.000 0.942 221 D HN 0.429 nan 8.370 nan 0.000 0.467 222 V N -2.275 117.625 119.914 -0.025 0.000 3.542 222 V HA 0.261 4.381 4.120 -0.000 0.000 0.296 222 V C 1.381 177.546 176.094 0.118 0.000 1.364 222 V CA 0.143 62.504 62.300 0.101 0.000 1.118 222 V CB -0.270 31.571 31.823 0.029 0.000 0.972 222 V HN 0.043 nan 8.190 nan 0.000 0.430 223 L N -1.667 119.550 121.223 -0.010 0.000 2.641 223 L HA 0.229 4.569 4.340 -0.000 0.000 0.207 223 L C 2.443 179.337 176.870 0.041 0.000 1.049 223 L CA 0.533 55.326 54.840 -0.077 0.000 0.866 223 L CB -0.717 41.245 42.059 -0.163 0.000 1.264 223 L HN 0.202 nan 8.230 nan 0.000 0.483 224 Q N 1.757 121.546 119.800 -0.017 0.000 2.112 224 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 224 Q C -0.682 175.268 176.000 -0.082 0.000 0.987 224 Q CA 2.192 57.980 55.803 -0.024 0.000 0.858 224 Q CB -1.152 27.573 28.738 -0.021 0.000 0.905 224 Q HN 0.287 nan 8.270 nan 0.000 0.420 225 P HA -0.073 nan 4.420 nan 0.000 0.226 225 P C 0.239 177.223 177.300 -0.528 0.000 1.153 225 P CA 0.965 63.787 63.100 -0.463 0.000 0.777 225 P CB -0.248 31.016 31.700 -0.727 0.000 0.794 226 F N -1.232 118.751 119.950 0.054 0.000 2.693 226 F HA 0.347 4.874 4.527 -0.000 0.000 0.303 226 F C 1.221 177.228 175.800 0.346 0.000 1.097 226 F CA -0.563 57.538 58.000 0.169 0.000 1.330 226 F CB -0.494 38.584 39.000 0.130 0.000 1.067 226 F HN -0.205 nan 8.300 nan 0.000 0.565 227 A N 0.204 123.173 122.820 0.247 0.000 2.312 227 A HA 0.861 5.181 4.320 -0.000 0.000 0.328 227 A C 0.350 177.768 177.584 -0.277 0.000 1.158 227 A CA 0.118 52.180 52.037 0.042 0.000 0.821 227 A CB 0.569 19.617 19.000 0.081 0.000 1.170 227 A HN 0.371 nan 8.150 nan 0.000 0.490 228 G N 0.401 108.583 108.800 -1.031 0.000 2.356 228 G HA2 0.517 4.476 3.960 -0.000 0.000 0.294 228 G HA3 0.517 4.476 3.960 -0.000 0.000 0.294 228 G C -3.539 170.299 174.900 -1.770 0.000 1.423 228 G CA -0.839 43.597 45.100 -1.106 0.000 0.806 228 G HN 0.451 nan 8.290 nan 0.000 0.527 229 P HA 0.267 nan 4.420 nan 0.000 0.258 229 P C 1.087 178.060 177.300 -0.546 0.000 1.172 229 P CA 2.328 65.122 63.100 -0.510 0.000 0.762 229 P CB 0.746 32.383 31.700 -0.106 0.000 0.764 230 G N 2.278 110.825 108.800 -0.423 0.000 2.217 230 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.246 230 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.246 230 G C -0.040 174.738 174.900 -0.204 0.000 0.990 230 G CA 0.066 45.073 45.100 -0.154 0.000 0.627 230 G HN 0.901 nan 8.290 nan 0.000 0.522 231 H N -2.350 116.284 119.070 -0.727 0.000 3.275 231 H HA 0.532 5.088 4.556 -0.000 0.000 0.326 231 H C -1.203 173.551 175.328 -0.956 0.000 1.096 231 H CA -1.350 54.385 56.048 -0.521 0.000 1.579 231 H CB -0.352 29.444 29.762 0.055 0.000 1.834 231 H HN 0.340 nan 8.280 nan 0.000 0.510 232 W N 1.594 122.493 121.300 -0.667 0.000 2.719 232 W HA 0.429 5.089 4.660 -0.000 0.000 0.352 232 W C 0.166 175.969 176.519 -1.194 0.000 1.085 232 W CA -0.819 56.098 57.345 -0.714 0.000 1.187 232 W CB 0.952 30.147 29.460 -0.442 0.000 1.417 232 W HN 0.362 nan 8.180 nan 0.000 0.557 233 N N 1.690 120.150 118.700 -0.400 0.000 2.530 233 N HA 0.094 4.834 4.740 -0.000 0.000 0.277 233 N C -1.326 174.026 175.510 -0.262 0.000 1.168 233 N CA 0.041 52.904 53.050 -0.312 0.000 0.979 233 N CB 1.172 39.700 38.487 0.069 0.000 1.141 233 N HN 0.378 nan 8.380 nan 0.000 0.459 234 D N 1.276 121.590 120.400 -0.143 0.000 2.440 234 D HA 0.244 4.884 4.640 -0.000 0.000 0.252 234 D C -2.088 174.159 176.300 -0.087 0.000 1.180 234 D CA -1.846 52.071 54.000 -0.137 0.000 0.894 234 D CB 1.647 42.412 40.800 -0.059 0.000 1.111 234 D HN 0.228 nan 8.370 nan 0.000 0.544 235 P HA 0.123 nan 4.420 nan 0.000 0.249 235 P C -0.309 177.008 177.300 0.028 0.000 1.241 235 P CA 0.109 62.885 63.100 -0.541 0.000 0.781 235 P CB 0.391 31.159 31.700 -1.554 0.000 1.088 236 D N -1.196 119.280 120.400 0.127 0.000 10.438 236 D HA -0.107 4.533 4.640 -0.000 0.000 0.353 236 D C -0.109 176.398 176.300 0.345 0.000 3.090 236 D CA 0.057 54.197 54.000 0.234 0.000 2.541 236 D CB -1.001 39.938 40.800 0.231 0.000 1.239 236 D HN -0.093 nan 8.370 nan 0.000 0.972 237 M N 0.557 120.275 119.600 0.196 0.000 2.252 237 M HA 0.139 4.619 4.480 -0.000 0.000 0.329 237 M C 0.362 176.639 176.300 -0.039 0.000 1.101 237 M CA 0.335 55.685 55.300 0.084 0.000 1.117 237 M CB 0.157 32.764 32.600 0.012 0.000 1.563 237 M HN 0.192 nan 8.290 nan 0.000 0.445 238 L N 3.974 125.107 121.223 -0.151 0.000 2.331 238 L HA 0.203 4.543 4.340 -0.000 0.000 0.278 238 L C 0.845 177.576 176.870 -0.232 0.000 1.106 238 L CA -0.088 54.558 54.840 -0.323 0.000 0.824 238 L CB 0.373 42.286 42.059 -0.243 0.000 1.142 238 L HN 0.769 nan 8.230 nan 0.000 0.443 239 I N 0.384 120.806 120.570 -0.247 0.000 3.927 239 I HA 0.289 4.459 4.170 -0.000 0.000 0.332 239 I C 0.381 176.397 176.117 -0.169 0.000 1.485 239 I CA -0.339 60.853 61.300 -0.181 0.000 1.131 239 I CB 0.163 38.086 38.000 -0.129 0.000 1.092 239 I HN 0.354 nan 8.210 nan 0.000 0.410 240 I N 3.288 123.756 120.570 -0.169 0.000 2.618 240 I HA 0.248 4.418 4.170 -0.000 0.000 0.284 240 I C 1.454 177.502 176.117 -0.116 0.000 1.146 240 I CA 1.317 62.542 61.300 -0.125 0.000 1.425 240 I CB 0.574 38.517 38.000 -0.096 0.000 1.383 240 I HN 0.569 nan 8.210 nan 0.000 0.562 241 G N 3.584 112.317 108.800 -0.112 0.000 2.179 241 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 241 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 241 G C 0.283 175.032 174.900 -0.252 0.000 0.990 241 G CA -0.362 44.660 45.100 -0.129 0.000 0.646 241 G HN 0.555 nan 8.290 nan 0.000 0.517 242 N N -0.617 117.904 118.700 -0.297 0.000 2.786 242 N HA 0.667 5.407 4.740 -0.000 0.000 0.315 242 N C 1.090 176.295 175.510 -0.508 0.000 1.359 242 N CA -0.187 52.538 53.050 -0.543 0.000 0.846 242 N CB -0.238 37.993 38.487 -0.426 0.000 1.117 242 N HN -0.028 nan 8.380 nan 0.000 0.541 243 F N -0.238 119.673 119.950 -0.065 0.000 2.473 243 F HA 0.293 4.820 4.527 0.000 0.000 0.294 243 F C 2.218 178.003 175.800 -0.025 0.000 1.103 243 F CA 0.355 58.327 58.000 -0.045 0.000 1.442 243 F CB -0.546 38.422 39.000 -0.053 0.000 1.097 243 F HN 0.488 nan 8.300 nan 0.000 0.547 244 G N 0.136 109.024 108.800 0.147 0.000 2.744 244 G HA2 0.198 4.158 3.960 -0.000 0.000 0.211 244 G HA3 0.198 4.158 3.960 -0.000 0.000 0.211 244 G C 0.560 175.508 174.900 0.080 0.000 1.146 244 G CA -0.057 45.113 45.100 0.115 0.000 0.787 244 G HN 0.067 nan 8.290 nan 0.000 0.534 245 L N 2.159 123.402 121.223 0.033 0.000 2.307 245 L HA 0.398 4.738 4.340 -0.000 0.000 0.282 245 L C 0.815 177.648 176.870 -0.062 0.000 1.051 245 L CA -0.738 54.093 54.840 -0.015 0.000 0.804 245 L CB 1.775 43.819 42.059 -0.025 0.000 1.197 245 L HN 0.168 nan 8.230 nan 0.000 0.431 246 S N 1.234 116.857 115.700 -0.129 0.000 2.641 246 S HA 0.046 4.516 4.470 -0.000 0.000 0.261 246 S C 0.901 175.452 174.600 -0.083 0.000 1.257 246 S CA -0.302 57.841 58.200 -0.096 0.000 0.983 246 S CB 0.565 63.680 63.200 -0.143 0.000 0.990 246 S HN 0.586 nan 8.310 nan 0.000 0.572 247 Y N 1.101 121.314 120.300 -0.146 0.000 2.114 247 Y HA -0.101 4.449 4.550 -0.000 0.000 0.284 247 Y C 2.398 178.186 175.900 -0.187 0.000 1.143 247 Y CA 2.293 60.306 58.100 -0.145 0.000 1.135 247 Y CB -0.590 37.799 38.460 -0.118 0.000 0.980 247 Y HN 0.715 nan 8.280 nan 0.000 0.499 248 E N 0.366 120.373 120.200 -0.321 0.000 2.085 248 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 248 E C 2.119 178.462 176.600 -0.428 0.000 0.994 248 E CA 1.743 57.893 56.400 -0.417 0.000 0.801 248 E CB -0.362 29.207 29.700 -0.218 0.000 0.743 248 E HN 0.700 nan 8.360 nan 0.000 0.453 249 Q N 0.222 119.725 119.800 -0.495 0.000 2.124 249 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 249 Q C 2.325 178.146 176.000 -0.298 0.000 0.977 249 Q CA 1.338 56.739 55.803 -0.671 0.000 0.850 249 Q CB -0.000 28.185 28.738 -0.922 0.000 0.901 249 Q HN 0.067 nan 8.270 nan 0.000 0.429 250 S N 0.316 115.853 115.700 -0.271 0.000 2.368 250 S HA -0.100 4.370 4.470 -0.000 0.000 0.225 250 S C 1.730 176.209 174.600 -0.201 0.000 1.030 250 S CA 0.971 59.054 58.200 -0.195 0.000 0.999 250 S CB -0.074 63.026 63.200 -0.168 0.000 0.844 250 S HN 0.321 nan 8.310 nan 0.000 0.459 251 R N 0.851 121.150 120.500 -0.336 0.000 2.115 251 R HA 0.100 4.440 4.340 -0.000 0.000 0.226 251 R C 2.467 178.728 176.300 -0.065 0.000 1.100 251 R CA 1.045 56.963 56.100 -0.303 0.000 0.980 251 R CB -0.392 29.405 30.300 -0.839 0.000 0.875 251 R HN 0.252 nan 8.270 nan 0.000 0.445 252 S N 1.280 116.917 115.700 -0.106 0.000 2.356 252 S HA -0.205 4.264 4.470 -0.000 0.000 0.223 252 S C 1.925 176.500 174.600 -0.041 0.000 1.032 252 S CA 1.186 59.359 58.200 -0.045 0.000 1.005 252 S CB -0.114 63.139 63.200 0.088 0.000 0.867 252 S HN 0.373 nan 8.310 nan 0.000 0.449 253 Q N 0.200 119.987 119.800 -0.022 0.000 2.084 253 Q HA -0.156 4.184 4.340 -0.000 0.000 0.202 253 Q C 2.173 178.096 176.000 -0.129 0.000 0.978 253 Q CA 1.504 57.209 55.803 -0.164 0.000 0.844 253 Q CB -0.200 28.280 28.738 -0.430 0.000 0.898 253 Q HN 0.425 nan 8.270 nan 0.000 0.426 254 M N 0.300 119.855 119.600 -0.074 0.000 2.080 254 M HA -0.133 4.347 4.480 -0.000 0.000 0.260 254 M C 1.936 178.283 176.300 0.078 0.000 1.068 254 M CA 2.045 57.355 55.300 0.017 0.000 1.109 254 M CB -0.458 32.201 32.600 0.098 0.000 1.342 254 M HN 0.300 nan 8.290 nan 0.000 0.405 255 A N -0.238 122.629 122.820 0.079 0.000 1.877 255 A HA -0.105 4.215 4.320 -0.000 0.000 0.216 255 A C 2.154 179.723 177.584 -0.024 0.000 1.186 255 A CA 1.776 53.827 52.037 0.024 0.000 0.620 255 A CB -1.095 17.936 19.000 0.052 0.000 0.822 255 A HN 0.573 nan 8.150 nan 0.000 0.443 256 L N -2.281 118.919 121.223 -0.039 0.000 2.156 256 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 256 L C 2.626 179.577 176.870 0.135 0.000 1.095 256 L CA 0.786 55.583 54.840 -0.072 0.000 0.770 256 L CB -0.440 41.541 42.059 -0.130 0.000 0.914 256 L HN 0.611 nan 8.230 nan 0.000 0.439 257 W N 0.362 121.578 121.300 -0.140 0.000 2.402 257 W HA -0.162 4.498 4.660 0.000 0.000 0.286 257 W C 2.409 178.848 176.519 -0.134 0.000 1.221 257 W CA 1.086 58.345 57.345 -0.144 0.000 1.257 257 W CB -0.172 29.217 29.460 -0.119 0.000 1.120 257 W HN 0.173 nan 8.180 nan 0.000 0.551 258 T N 0.709 115.327 114.554 0.107 0.000 2.857 258 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 258 T C 1.764 176.457 174.700 -0.011 0.000 1.048 258 T CA 0.841 62.947 62.100 0.011 0.000 1.139 258 T CB -0.171 68.695 68.868 -0.004 0.000 0.874 258 T HN -0.090 nan 8.240 nan 0.000 0.455 259 I N 1.324 121.896 120.570 0.002 0.000 2.286 259 I HA -0.050 4.120 4.170 -0.000 0.000 0.248 259 I C 2.097 178.241 176.117 0.046 0.000 1.115 259 I CA 1.495 62.818 61.300 0.039 0.000 1.392 259 I CB -0.774 37.248 38.000 0.035 0.000 1.065 259 I HN 0.355 nan 8.210 nan 0.000 0.418 260 M N 0.017 119.593 119.600 -0.039 0.000 2.659 260 M HA 0.099 4.579 4.480 -0.000 0.000 0.243 260 M C 1.033 177.237 176.300 -0.161 0.000 1.111 260 M CA 0.462 55.663 55.300 -0.165 0.000 1.070 260 M CB -0.103 32.217 32.600 -0.467 0.000 1.525 260 M HN 0.282 nan 8.290 nan 0.000 0.517 261 A N 0.987 123.731 122.820 -0.125 0.000 2.745 261 A HA -0.089 4.231 4.320 -0.000 0.000 0.296 261 A C 0.472 177.874 177.584 -0.303 0.000 1.500 261 A CA 0.585 52.516 52.037 -0.177 0.000 0.766 261 A CB -2.147 16.854 19.000 0.002 0.000 1.030 261 A HN 0.636 nan 8.150 nan 0.000 0.489 262 A N -0.378 122.261 122.820 -0.300 0.000 2.286 262 A HA 0.751 5.071 4.320 -0.000 0.000 0.286 262 A C -1.930 175.493 177.584 -0.268 0.000 1.097 262 A CA -1.500 50.338 52.037 -0.332 0.000 0.821 262 A CB 0.181 18.895 19.000 -0.477 0.000 1.076 262 A HN 0.355 nan 8.150 nan 0.000 0.490 263 P HA 0.224 nan 4.420 nan 0.000 0.271 263 P C -0.847 176.451 177.300 -0.004 0.000 1.218 263 P CA 0.143 63.136 63.100 -0.179 0.000 0.780 263 P CB 0.380 32.006 31.700 -0.124 0.000 0.901 264 L N 3.360 124.588 121.223 0.008 0.000 2.494 264 L HA 0.312 4.652 4.340 -0.000 0.000 0.251 264 L C -0.292 176.690 176.870 0.186 0.000 1.119 264 L CA -0.120 54.792 54.840 0.121 0.000 1.026 264 L CB -0.334 41.786 42.059 0.102 0.000 1.370 264 L HN 0.205 nan 8.230 nan 0.000 0.426 265 L N 2.852 124.150 121.223 0.125 0.000 2.272 265 L HA 0.438 4.778 4.340 -0.000 0.000 0.284 265 L C 0.166 177.040 176.870 0.006 0.000 1.045 265 L CA -0.215 54.680 54.840 0.093 0.000 0.842 265 L CB 1.077 43.166 42.059 0.051 0.000 1.224 265 L HN 0.514 nan 8.230 nan 0.000 0.430 266 M N 2.028 121.620 119.600 -0.014 0.000 2.228 266 M HA 0.116 4.596 4.480 -0.000 0.000 0.351 266 M C 0.397 176.524 176.300 -0.289 0.000 1.233 266 M CA 0.482 55.706 55.300 -0.126 0.000 1.129 266 M CB 1.071 33.567 32.600 -0.173 0.000 1.604 266 M HN 0.426 nan 8.290 nan 0.000 0.457 267 S N 1.965 117.496 115.700 -0.281 0.000 2.259 267 S HA 0.461 4.931 4.470 -0.000 0.000 0.181 267 S C -0.804 173.661 174.600 -0.226 0.000 1.589 267 S CA -0.400 57.559 58.200 -0.400 0.000 1.234 267 S CB 0.509 63.521 63.200 -0.313 0.000 1.119 267 S HN 0.833 nan 8.310 nan 0.000 0.458 268 T N 1.558 116.107 114.554 -0.008 0.000 2.802 268 T HA 0.320 4.670 4.350 -0.000 0.000 0.311 268 T C -2.107 172.755 174.700 0.271 0.000 1.405 268 T CA -0.531 61.558 62.100 -0.019 0.000 1.016 268 T CB 1.691 70.502 68.868 -0.096 0.000 1.352 268 T HN 0.354 nan 8.240 nan 0.000 0.498 269 D N 2.708 123.182 120.400 0.124 0.000 2.374 269 D HA 0.201 4.841 4.640 -0.000 0.000 0.240 269 D C 1.459 177.804 176.300 0.074 0.000 1.229 269 D CA -0.149 54.006 54.000 0.259 0.000 0.895 269 D CB 0.434 41.369 40.800 0.225 0.000 1.046 269 D HN 0.493 nan 8.370 nan 0.000 0.498 270 L N 3.310 124.525 121.223 -0.013 0.000 2.456 270 L HA -0.047 4.293 4.340 -0.000 0.000 0.224 270 L C 2.194 179.055 176.870 -0.014 0.000 1.148 270 L CA 0.550 55.338 54.840 -0.087 0.000 0.825 270 L CB -0.054 41.825 42.059 -0.300 0.000 0.937 270 L HN 0.226 nan 8.230 nan 0.000 0.450 271 R N -0.525 119.961 120.500 -0.022 0.000 2.200 271 R HA -0.025 4.315 4.340 -0.000 0.000 0.208 271 R C 1.714 178.023 176.300 0.015 0.000 1.033 271 R CA 1.464 57.559 56.100 -0.009 0.000 1.000 271 R CB -0.000 30.281 30.300 -0.032 0.000 0.906 271 R HN 0.387 nan 8.270 nan 0.000 0.462 272 T N -2.624 111.943 114.554 0.021 0.000 3.091 272 T HA 0.267 4.617 4.350 -0.000 0.000 0.277 272 T C 0.602 175.309 174.700 0.012 0.000 0.996 272 T CA -0.471 61.639 62.100 0.017 0.000 0.897 272 T CB 0.088 68.964 68.868 0.014 0.000 1.109 272 T HN 0.045 nan 8.240 nan 0.000 0.534 273 I N 4.165 124.753 120.570 0.029 0.000 2.845 273 I HA 0.116 4.286 4.170 -0.000 0.000 0.296 273 I C 0.746 176.888 176.117 0.042 0.000 1.216 273 I CA -0.037 61.286 61.300 0.038 0.000 1.438 273 I CB 0.668 38.731 38.000 0.105 0.000 1.342 273 I HN 0.504 nan 8.210 nan 0.000 0.577 274 S N 6.884 122.598 115.700 0.023 0.000 2.603 274 S HA 0.318 4.788 4.470 -0.000 0.000 0.268 274 S C -1.795 172.824 174.600 0.032 0.000 1.317 274 S CA -0.971 57.239 58.200 0.017 0.000 1.012 274 S CB 1.188 64.389 63.200 0.002 0.000 0.926 274 S HN 0.529 nan 8.310 nan 0.000 0.539 275 P HA -0.119 nan 4.420 nan 0.000 0.215 275 P C 1.907 179.221 177.300 0.023 0.000 1.153 275 P CA 1.786 64.891 63.100 0.008 0.000 0.853 275 P CB -0.195 31.498 31.700 -0.012 0.000 0.788 276 S N -0.475 115.239 115.700 0.023 0.000 2.382 276 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 276 S C 2.118 176.791 174.600 0.122 0.000 1.027 276 S CA 1.250 59.490 58.200 0.066 0.000 0.991 276 S CB -1.487 61.727 63.200 0.023 0.000 0.823 276 S HN 0.109 nan 8.310 nan 0.000 0.469 277 A N 2.337 125.213 122.820 0.094 0.000 1.898 277 A HA -0.006 4.314 4.320 -0.000 0.000 0.216 277 A C 2.235 179.903 177.584 0.138 0.000 1.181 277 A CA 1.630 53.724 52.037 0.095 0.000 0.620 277 A CB -0.712 18.320 19.000 0.054 0.000 0.819 277 A HN 0.614 nan 8.150 nan 0.000 0.442 278 K N 0.055 120.539 120.400 0.140 0.000 2.057 278 K HA -0.196 4.124 4.320 -0.000 0.000 0.207 278 K C 2.140 178.771 176.600 0.051 0.000 1.049 278 K CA 1.832 58.208 56.287 0.148 0.000 0.931 278 K CB -0.208 32.321 32.500 0.047 0.000 0.714 278 K HN 0.413 nan 8.250 nan 0.000 0.440 279 K N 0.658 121.089 120.400 0.051 0.000 2.147 279 K HA -0.126 4.194 4.320 -0.000 0.000 0.205 279 K C 1.988 178.664 176.600 0.127 0.000 1.049 279 K CA 1.368 57.691 56.287 0.059 0.000 0.936 279 K CB -0.048 32.497 32.500 0.076 0.000 0.722 279 K HN 0.208 nan 8.250 nan 0.000 0.446 280 I N 0.775 121.442 120.570 0.162 0.000 2.193 280 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 280 I C 2.062 178.307 176.117 0.214 0.000 1.084 280 I CA 0.999 62.429 61.300 0.216 0.000 1.365 280 I CB -0.139 37.941 38.000 0.134 0.000 1.064 280 I HN 0.138 nan 8.210 nan 0.000 0.410 281 L N 0.025 121.381 121.223 0.222 0.000 2.275 281 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 281 L C 1.963 179.061 176.870 0.379 0.000 1.119 281 L CA 1.074 56.107 54.840 0.321 0.000 0.790 281 L CB -0.352 41.953 42.059 0.410 0.000 0.919 281 L HN 0.340 nan 8.230 nan 0.000 0.443 282 Q N -0.705 119.205 119.800 0.183 0.000 2.247 282 Q HA 0.064 4.404 4.340 -0.000 0.000 0.204 282 Q C 0.253 176.292 176.000 0.065 0.000 0.872 282 Q CA -0.313 55.541 55.803 0.085 0.000 0.951 282 Q CB 0.131 28.753 28.738 -0.192 0.000 1.099 282 Q HN 0.298 nan 8.270 nan 0.000 0.501 283 N N 2.055 120.805 118.700 0.084 0.000 2.418 283 N HA -0.056 4.683 4.740 -0.000 0.000 0.277 283 N C 0.633 176.137 175.510 -0.011 0.000 1.317 283 N CA 0.378 53.445 53.050 0.029 0.000 0.922 283 N CB 0.494 38.987 38.487 0.010 0.000 1.194 283 N HN 0.240 nan 8.380 nan 0.000 0.485 284 R N 2.363 122.846 120.500 -0.029 0.000 2.091 284 R HA -0.177 4.163 4.340 -0.000 0.000 0.238 284 R C 1.765 178.008 176.300 -0.096 0.000 1.136 284 R CA 1.031 57.100 56.100 -0.052 0.000 0.959 284 R CB -0.212 30.058 30.300 -0.050 0.000 0.856 284 R HN 0.458 nan 8.270 nan 0.000 0.437 285 L N 0.704 121.854 121.223 -0.121 0.000 2.056 285 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 285 L C 2.318 179.069 176.870 -0.199 0.000 1.078 285 L CA 1.610 56.333 54.840 -0.195 0.000 0.749 285 L CB -0.417 41.524 42.059 -0.198 0.000 0.901 285 L HN 0.094 nan 8.230 nan 0.000 0.433 286 M N -0.473 119.028 119.600 -0.165 0.000 2.080 286 M HA -0.206 4.274 4.480 -0.000 0.000 0.260 286 M C 2.090 178.324 176.300 -0.110 0.000 1.068 286 M CA 1.954 57.163 55.300 -0.152 0.000 1.109 286 M CB -0.470 32.036 32.600 -0.157 0.000 1.342 286 M HN 0.295 nan 8.290 nan 0.000 0.405 287 I N -0.622 119.894 120.570 -0.090 0.000 2.226 287 I HA -0.311 3.859 4.170 -0.000 0.000 0.245 287 I C 2.584 178.629 176.117 -0.119 0.000 1.100 287 I CA 1.557 62.798 61.300 -0.098 0.000 1.374 287 I CB -0.696 37.249 38.000 -0.092 0.000 1.057 287 I HN 0.512 nan 8.210 nan 0.000 0.413 288 Q N 1.403 121.125 119.800 -0.131 0.000 2.096 288 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 288 Q C 2.345 178.269 176.000 -0.126 0.000 0.982 288 Q CA 1.858 57.580 55.803 -0.136 0.000 0.850 288 Q CB -0.049 28.581 28.738 -0.182 0.000 0.901 288 Q HN 0.534 nan 8.270 nan 0.000 0.422 289 I N 1.238 121.723 120.570 -0.142 0.000 2.252 289 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 289 I C 2.573 178.652 176.117 -0.064 0.000 1.102 289 I CA 1.066 62.316 61.300 -0.083 0.000 1.385 289 I CB -0.613 37.347 38.000 -0.066 0.000 1.064 289 I HN 0.379 nan 8.210 nan 0.000 0.414 290 N N 1.042 119.688 118.700 -0.091 0.000 2.120 290 N HA -0.206 4.534 4.740 -0.000 0.000 0.188 290 N C 1.544 176.955 175.510 -0.165 0.000 1.024 290 N CA 1.290 54.269 53.050 -0.119 0.000 0.852 290 N CB 0.081 38.497 38.487 -0.118 0.000 1.003 290 N HN 0.360 nan 8.380 nan 0.000 0.424 291 Q N 1.086 120.802 119.800 -0.141 0.000 2.373 291 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 291 Q C -0.564 175.399 176.000 -0.062 0.000 0.942 291 Q CA -0.060 55.664 55.803 -0.132 0.000 0.953 291 Q CB -0.723 27.945 28.738 -0.116 0.000 1.022 291 Q HN 0.393 nan 8.270 nan 0.000 0.502 292 D N 2.251 122.629 120.400 -0.036 0.000 2.586 292 D HA -0.084 4.556 4.640 -0.000 0.000 0.234 292 D C -1.110 175.225 176.300 0.058 0.000 1.132 292 D CA -0.760 53.252 54.000 0.019 0.000 0.860 292 D CB 1.010 41.836 40.800 0.044 0.000 1.159 292 D HN -0.004 nan 8.370 nan 0.000 0.490 293 P HA -0.185 nan 4.420 nan 0.000 0.217 293 P C 1.451 178.809 177.300 0.097 0.000 1.148 293 P CA 1.066 64.214 63.100 0.080 0.000 0.828 293 P CB 0.129 31.865 31.700 0.059 0.000 0.783 294 L N -1.438 119.838 121.223 0.089 0.000 2.217 294 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 294 L C 1.712 178.642 176.870 0.100 0.000 1.107 294 L CA 1.040 55.927 54.840 0.078 0.000 0.783 294 L CB -1.445 40.653 42.059 0.065 0.000 0.919 294 L HN 0.106 nan 8.230 nan 0.000 0.442 295 G N 1.362 110.270 108.800 0.180 0.000 2.273 295 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 295 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 295 G C 0.114 175.127 174.900 0.187 0.000 1.047 295 G CA -0.016 45.278 45.100 0.324 0.000 0.869 295 G HN 0.347 nan 8.290 nan 0.000 0.502 296 I N 0.669 121.313 120.570 0.122 0.000 2.291 296 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 296 I C 0.937 177.106 176.117 0.087 0.000 1.050 296 I CA -0.479 60.865 61.300 0.073 0.000 1.245 296 I CB 1.204 39.230 38.000 0.044 0.000 1.405 296 I HN 0.316 nan 8.210 nan 0.000 0.478 297 Q N 4.416 124.268 119.800 0.087 0.000 2.361 297 Q HA 0.224 4.564 4.340 -0.000 0.000 0.276 297 Q C 0.455 176.499 176.000 0.072 0.000 1.022 297 Q CA -0.043 55.805 55.803 0.075 0.000 0.898 297 Q CB 1.082 29.854 28.738 0.056 0.000 1.246 297 Q HN 0.797 nan 8.270 nan 0.000 0.410 298 G N 3.168 112.027 108.800 0.099 0.000 2.563 298 G HA2 0.495 4.455 3.960 -0.000 0.000 0.283 298 G HA3 0.495 4.455 3.960 -0.000 0.000 0.283 298 G C -0.771 174.269 174.900 0.233 0.000 1.309 298 G CA -0.522 44.663 45.100 0.142 0.000 1.022 298 G HN 0.694 nan 8.290 nan 0.000 0.501 299 R N -1.533 119.122 120.500 0.259 0.000 2.799 299 R HA 0.409 4.749 4.340 -0.000 0.000 0.270 299 R C -0.654 175.762 176.300 0.195 0.000 1.010 299 R CA -0.990 55.304 56.100 0.323 0.000 0.916 299 R CB 2.159 32.547 30.300 0.147 0.000 1.228 299 R HN 0.552 nan 8.270 nan 0.000 0.469 300 R N 1.918 122.451 120.500 0.055 0.000 2.308 300 R HA 0.222 4.562 4.340 -0.000 0.000 0.305 300 R C 0.829 176.955 176.300 -0.290 0.000 1.053 300 R CA 0.003 55.793 56.100 -0.517 0.000 0.957 300 R CB 0.495 30.382 30.300 -0.687 0.000 1.022 300 R HN 0.758 nan 8.270 nan 0.000 0.461 301 I N 1.393 121.764 120.570 -0.332 0.000 4.187 301 I HA 0.352 4.522 4.170 -0.000 0.000 0.326 301 I C -0.148 175.873 176.117 -0.159 0.000 1.302 301 I CA -0.171 61.027 61.300 -0.171 0.000 1.196 301 I CB 0.550 38.492 38.000 -0.097 0.000 1.095 301 I HN 0.335 nan 8.210 nan 0.000 0.411 302 I N 1.267 121.691 120.570 -0.243 0.000 2.752 302 I HA 0.408 4.578 4.170 -0.000 0.000 0.295 302 I C -1.051 174.940 176.117 -0.211 0.000 1.219 302 I CA -0.626 60.578 61.300 -0.160 0.000 1.030 302 I CB 2.636 40.598 38.000 -0.063 0.000 1.259 302 I HN -0.038 nan 8.210 nan 0.000 0.423 303 K N 5.118 125.444 120.400 -0.123 0.000 2.626 303 K HA 0.322 4.642 4.320 -0.000 0.000 0.223 303 K C -0.982 175.587 176.600 -0.051 0.000 0.992 303 K CA -0.695 55.531 56.287 -0.102 0.000 1.024 303 K CB 1.538 33.991 32.500 -0.079 0.000 1.225 303 K HN 0.434 nan 8.250 nan 0.000 0.498 304 E N 0.163 120.337 120.200 -0.043 0.000 2.374 304 E HA 0.046 4.396 4.350 -0.000 0.000 0.260 304 E C 1.174 177.760 176.600 -0.022 0.000 1.101 304 E CA -0.047 56.353 56.400 0.000 0.000 0.907 304 E CB 1.031 30.760 29.700 0.048 0.000 1.014 304 E HN 0.762 nan 8.360 nan 0.000 0.427 305 G N 0.473 109.265 108.800 -0.012 0.000 2.744 305 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.211 305 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.211 305 G C 1.178 176.036 174.900 -0.069 0.000 1.143 305 G CA 0.616 45.689 45.100 -0.045 0.000 0.788 305 G HN 0.424 nan 8.290 nan 0.000 0.534 306 S N -1.185 114.478 115.700 -0.063 0.000 2.603 306 S HA 0.064 4.534 4.470 -0.000 0.000 0.220 306 S C 0.896 175.365 174.600 -0.219 0.000 0.967 306 S CA 0.575 58.671 58.200 -0.174 0.000 0.920 306 S CB -0.537 62.541 63.200 -0.204 0.000 0.773 306 S HN 0.645 nan 8.310 nan 0.000 0.529 307 H N -0.417 118.510 119.070 -0.239 0.000 2.969 307 H HA -0.097 4.459 4.556 -0.000 0.000 0.269 307 H C -0.935 174.214 175.328 -0.299 0.000 1.230 307 H CA 0.256 56.161 56.048 -0.239 0.000 1.123 307 H CB -1.104 28.521 29.762 -0.229 0.000 1.289 307 H HN 0.347 nan 8.280 nan 0.000 0.364 308 I N 1.919 122.373 120.570 -0.194 0.000 2.412 308 I HA 0.254 4.424 4.170 -0.000 0.000 0.296 308 I C 0.483 176.476 176.117 -0.206 0.000 0.987 308 I CA 0.051 61.192 61.300 -0.266 0.000 1.180 308 I CB 1.601 39.369 38.000 -0.386 0.000 1.340 308 I HN 0.211 nan 8.210 nan 0.000 0.455 309 E N 4.501 124.618 120.200 -0.138 0.000 2.238 309 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 309 E C -1.281 175.198 176.600 -0.200 0.000 0.887 309 E CA -0.761 55.536 56.400 -0.172 0.000 0.769 309 E CB 3.098 32.767 29.700 -0.052 0.000 1.187 309 E HN 0.241 nan 8.360 nan 0.000 0.416 310 V N 3.057 122.704 119.914 -0.446 0.000 2.604 310 V HA 0.503 4.623 4.120 -0.000 0.000 0.305 310 V C -0.912 174.788 176.094 -0.656 0.000 1.043 310 V CA -0.760 61.322 62.300 -0.364 0.000 0.888 310 V CB 0.837 32.556 31.823 -0.174 0.000 0.995 310 V HN 0.531 nan 8.190 nan 0.000 0.429 311 F N 4.231 124.028 119.950 -0.256 0.000 2.546 311 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 311 F C -0.417 175.288 175.800 -0.160 0.000 1.076 311 F CA -0.876 56.987 58.000 -0.228 0.000 0.928 311 F CB 2.070 40.902 39.000 -0.280 0.000 1.189 311 F HN 0.355 nan 8.300 nan 0.000 0.465 312 L N 2.784 124.058 121.223 0.085 0.000 2.431 312 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 312 L C -1.229 175.691 176.870 0.085 0.000 0.978 312 L CA -0.522 54.357 54.840 0.065 0.000 0.822 312 L CB 2.028 44.101 42.059 0.023 0.000 1.310 312 L HN 0.721 nan 8.230 nan 0.000 0.409 313 R N 5.923 126.474 120.500 0.086 0.000 2.502 313 R HA 0.601 4.941 4.340 -0.000 0.000 0.300 313 R C -2.820 173.525 176.300 0.075 0.000 0.984 313 R CA -1.728 54.422 56.100 0.083 0.000 0.882 313 R CB 2.115 32.469 30.300 0.090 0.000 1.180 313 R HN 0.458 nan 8.270 nan 0.000 0.444 314 P HA 0.180 nan 4.420 nan 0.000 0.276 314 P C -0.875 176.469 177.300 0.072 0.000 1.230 314 P CA -0.122 63.004 63.100 0.044 0.000 0.776 314 P CB 1.349 33.057 31.700 0.012 0.000 0.888 315 L N 1.147 122.425 121.223 0.091 0.000 2.230 315 L HA 0.494 4.834 4.340 -0.000 0.000 0.255 315 L C 1.058 177.987 176.870 0.099 0.000 1.039 315 L CA -1.063 53.844 54.840 0.111 0.000 0.846 315 L CB 1.413 43.577 42.059 0.176 0.000 1.419 315 L HN 0.354 nan 8.230 nan 0.000 0.435 316 S N -1.111 114.651 115.700 0.104 0.000 2.608 316 S HA 0.195 4.665 4.470 -0.000 0.000 0.261 316 S C 0.085 174.744 174.600 0.098 0.000 1.314 316 S CA -0.324 57.928 58.200 0.087 0.000 0.992 316 S CB 0.952 64.199 63.200 0.079 0.000 0.935 316 S HN 0.697 nan 8.310 nan 0.000 0.564 317 Q N -0.441 119.404 119.800 0.076 0.000 2.494 317 Q HA -0.255 4.085 4.340 -0.000 0.000 0.266 317 Q C 0.779 176.817 176.000 0.063 0.000 1.053 317 Q CA 0.546 56.391 55.803 0.070 0.000 1.029 317 Q CB -2.618 26.175 28.738 0.092 0.000 1.423 317 Q HN 1.973 nan 8.270 nan 0.000 0.516 318 A N -2.621 120.238 122.820 0.064 0.000 2.816 318 A HA -0.135 4.185 4.320 -0.000 0.000 0.270 318 A C 0.682 178.321 177.584 0.093 0.000 1.413 318 A CA 1.510 53.588 52.037 0.068 0.000 0.866 318 A CB -1.830 17.202 19.000 0.053 0.000 1.032 318 A HN 1.338 nan 8.150 nan 0.000 0.642 319 A N -0.816 122.055 122.820 0.085 0.000 2.242 319 A HA 0.882 5.202 4.320 -0.000 0.000 0.304 319 A C 0.577 178.220 177.584 0.098 0.000 1.100 319 A CA 0.463 52.531 52.037 0.052 0.000 0.860 319 A CB 0.728 19.721 19.000 -0.012 0.000 1.168 319 A HN 1.486 nan 8.150 nan 0.000 0.503 320 S N -1.775 113.974 115.700 0.082 0.000 2.607 320 S HA 0.755 5.225 4.470 -0.000 0.000 0.273 320 S C -0.770 173.938 174.600 0.180 0.000 1.148 320 S CA 0.021 58.311 58.200 0.149 0.000 0.833 320 S CB 1.872 65.209 63.200 0.227 0.000 1.130 320 S HN 1.642 nan 8.310 nan 0.000 0.470 321 A N 1.513 124.450 122.820 0.194 0.000 2.371 321 A HA 0.872 5.192 4.320 -0.000 0.000 0.311 321 A C -1.396 176.275 177.584 0.146 0.000 1.068 321 A CA -0.533 51.627 52.037 0.204 0.000 0.744 321 A CB 0.714 19.822 19.000 0.179 0.000 1.239 321 A HN 0.707 nan 8.150 nan 0.000 0.435 322 L N 2.097 123.389 121.223 0.115 0.000 2.381 322 L HA 0.680 5.020 4.340 -0.000 0.000 0.268 322 L C -1.050 175.695 176.870 -0.207 0.000 0.997 322 L CA -0.955 53.834 54.840 -0.084 0.000 0.818 322 L CB 2.322 44.264 42.059 -0.195 0.000 1.310 322 L HN 0.454 nan 8.230 nan 0.000 0.416 323 V N 2.783 122.534 119.914 -0.271 0.000 2.531 323 V HA 0.442 4.562 4.120 -0.000 0.000 0.301 323 V C -0.945 175.009 176.094 -0.233 0.000 1.034 323 V CA -0.452 61.751 62.300 -0.161 0.000 0.865 323 V CB 1.813 33.609 31.823 -0.044 0.000 0.995 323 V HN 0.367 nan 8.190 nan 0.000 0.424 324 F N 5.169 125.183 119.950 0.108 0.000 2.388 324 F HA 0.533 5.060 4.527 -0.000 0.000 0.358 324 F C -0.291 175.633 175.800 0.205 0.000 1.122 324 F CA -0.574 57.467 58.000 0.068 0.000 1.056 324 F CB 1.194 40.175 39.000 -0.032 0.000 1.155 324 F HN 0.414 nan 8.300 nan 0.000 0.461 325 F N 2.800 122.857 119.950 0.177 0.000 2.467 325 F HA 0.529 5.056 4.527 -0.000 0.000 0.336 325 F C -0.212 175.630 175.800 0.070 0.000 1.123 325 F CA -0.661 57.434 58.000 0.158 0.000 0.964 325 F CB 1.109 40.272 39.000 0.271 0.000 1.136 325 F HN 0.381 nan 8.300 nan 0.000 0.447 326 S N 5.716 121.373 115.700 -0.072 0.000 2.429 326 S HA 0.434 4.904 4.470 -0.000 0.000 0.302 326 S C 0.260 174.512 174.600 -0.580 0.000 1.115 326 S CA -0.680 57.339 58.200 -0.302 0.000 1.095 326 S CB 0.914 64.061 63.200 -0.088 0.000 0.987 326 S HN 0.902 nan 8.310 nan 0.000 0.474 327 R N 2.823 122.889 120.500 -0.723 0.000 2.468 327 R HA 0.234 4.574 4.340 -0.000 0.000 0.280 327 R C 0.286 176.191 176.300 -0.660 0.000 0.963 327 R CA -0.212 55.419 56.100 -0.782 0.000 1.083 327 R CB 0.417 30.085 30.300 -1.054 0.000 1.200 327 R HN 0.486 nan 8.270 nan 0.000 0.541 328 R N 0.546 120.822 120.500 -0.373 0.000 2.615 328 R HA 0.081 4.421 4.340 -0.000 0.000 0.270 328 R C 0.786 177.053 176.300 -0.055 0.000 1.081 328 R CA 0.442 56.467 56.100 -0.124 0.000 1.154 328 R CB 0.577 30.807 30.300 -0.116 0.000 1.063 328 R HN 0.040 nan 8.270 nan 0.000 0.519 329 T N -3.356 111.206 114.554 0.013 0.000 3.252 329 T HA 0.043 4.393 4.350 -0.000 0.000 0.286 329 T C 0.341 175.059 174.700 0.029 0.000 1.013 329 T CA -0.362 61.752 62.100 0.022 0.000 0.914 329 T CB 0.005 68.900 68.868 0.046 0.000 1.131 329 T HN 0.651 nan 8.240 nan 0.000 0.529 330 D N 1.964 122.384 120.400 0.034 0.000 2.566 330 D HA 0.225 4.865 4.640 -0.000 0.000 0.253 330 D C 0.881 177.211 176.300 0.051 0.000 0.992 330 D CA 0.406 54.433 54.000 0.045 0.000 0.940 330 D CB 0.091 40.925 40.800 0.056 0.000 1.095 330 D HN 0.654 nan 8.370 nan 0.000 0.480 331 M N -2.937 116.704 119.600 0.069 0.000 3.069 331 M HA 0.484 4.964 4.480 -0.000 0.000 0.274 331 M C -3.118 173.247 176.300 0.109 0.000 1.146 331 M CA -1.606 53.739 55.300 0.075 0.000 0.807 331 M CB 1.686 34.331 32.600 0.075 0.000 1.621 331 M HN -0.432 nan 8.290 nan 0.000 0.521 332 P HA 0.194 nan 4.420 nan 0.000 0.265 332 P C -1.698 175.712 177.300 0.182 0.000 1.187 332 P CA 0.436 63.606 63.100 0.117 0.000 0.766 332 P CB 0.087 31.832 31.700 0.075 0.000 0.820 333 F N 3.036 123.006 119.950 0.034 0.000 2.520 333 F HA 0.445 4.972 4.527 -0.000 0.000 0.322 333 F C 0.218 176.051 175.800 0.055 0.000 1.103 333 F CA -0.976 57.049 58.000 0.042 0.000 0.926 333 F CB 1.578 40.604 39.000 0.044 0.000 1.154 333 F HN 0.076 nan 8.300 nan 0.000 0.453 334 R N 5.123 125.204 120.500 -0.699 0.000 2.205 334 R HA 0.148 4.488 4.340 -0.000 0.000 0.342 334 R C -1.707 174.244 176.300 -0.582 0.000 1.058 334 R CA -0.614 55.202 56.100 -0.474 0.000 0.904 334 R CB 0.650 30.731 30.300 -0.366 0.000 1.089 334 R HN 0.607 nan 8.270 nan 0.000 0.471 335 Y N 2.480 122.612 120.300 -0.280 0.000 2.353 335 Y HA 0.222 4.772 4.550 -0.000 0.000 0.340 335 Y C -0.585 175.182 175.900 -0.221 0.000 0.972 335 Y CA -0.301 57.732 58.100 -0.111 0.000 1.157 335 Y CB 1.370 39.863 38.460 0.055 0.000 1.157 335 Y HN 0.384 nan 8.280 nan 0.000 0.495 336 T N 5.334 119.501 114.554 -0.644 0.000 2.797 336 T HA 0.583 4.933 4.350 -0.000 0.000 0.279 336 T C -0.427 173.764 174.700 -0.848 0.000 0.991 336 T CA -0.422 61.295 62.100 -0.640 0.000 0.979 336 T CB 1.554 70.194 68.868 -0.381 0.000 0.943 336 T HN 0.766 nan 8.240 nan 0.000 0.444 337 T N 0.949 114.916 114.554 -0.978 0.000 2.649 337 T HA 0.694 5.044 4.350 -0.000 0.000 0.305 337 T C -1.626 172.532 174.700 -0.904 0.000 1.409 337 T CA -0.393 61.221 62.100 -0.811 0.000 1.021 337 T CB 0.977 69.420 68.868 -0.709 0.000 1.726 337 T HN 0.787 nan 8.240 nan 0.000 0.475 338 S N -0.083 115.335 115.700 -0.470 0.000 2.588 338 S HA 0.568 5.038 4.470 -0.000 0.000 0.275 338 S C 0.982 175.670 174.600 0.147 0.000 1.130 338 S CA -0.888 57.233 58.200 -0.133 0.000 0.855 338 S CB 1.055 64.237 63.200 -0.030 0.000 1.116 338 S HN 0.665 nan 8.310 nan 0.000 0.472 339 L N 1.156 122.558 121.223 0.298 0.000 2.131 339 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 339 L C 3.004 180.011 176.870 0.228 0.000 1.092 339 L CA 1.711 56.623 54.840 0.121 0.000 0.759 339 L CB -1.008 40.896 42.059 -0.259 0.000 0.903 339 L HN 0.957 nan 8.230 nan 0.000 0.435 340 A N -0.013 122.916 122.820 0.182 0.000 1.883 340 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 340 A C 2.320 179.992 177.584 0.147 0.000 1.186 340 A CA 1.480 53.620 52.037 0.172 0.000 0.624 340 A CB -0.305 18.765 19.000 0.117 0.000 0.822 340 A HN 0.208 nan 8.150 nan 0.000 0.444 341 K N -0.239 120.222 120.400 0.102 0.000 2.209 341 K HA 0.006 4.326 4.320 -0.000 0.000 0.204 341 K C 1.649 178.321 176.600 0.119 0.000 1.048 341 K CA 0.864 57.193 56.287 0.070 0.000 0.940 341 K CB -0.432 32.067 32.500 -0.001 0.000 0.729 341 K HN 0.560 nan 8.250 nan 0.000 0.451 342 L N -0.520 120.824 121.223 0.203 0.000 2.492 342 L HA 0.020 4.360 4.340 -0.000 0.000 0.223 342 L C 1.219 178.239 176.870 0.251 0.000 1.132 342 L CA 0.678 55.678 54.840 0.267 0.000 0.850 342 L CB -0.129 42.172 42.059 0.403 0.000 0.966 342 L HN 0.402 nan 8.230 nan 0.000 0.454 343 G N -0.925 108.017 108.800 0.237 0.000 2.184 343 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.206 343 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.206 343 G C 0.170 175.131 174.900 0.102 0.000 0.995 343 G CA -0.660 44.513 45.100 0.123 0.000 0.651 343 G HN 0.124 nan 8.290 nan 0.000 0.511 344 F N 1.542 121.524 119.950 0.053 0.000 2.485 344 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 344 F C -1.029 174.833 175.800 0.103 0.000 1.203 344 F CA -1.452 56.586 58.000 0.064 0.000 1.295 344 F CB 0.256 39.264 39.000 0.013 0.000 1.191 344 F HN -0.110 nan 8.300 nan 0.000 0.588 345 P HA -0.031 nan 4.420 nan 0.000 0.267 345 P C -0.470 176.961 177.300 0.218 0.000 1.200 345 P CA 0.039 63.268 63.100 0.215 0.000 0.772 345 P CB 0.348 32.174 31.700 0.211 0.000 0.855 346 M N 1.227 120.912 119.600 0.141 0.000 2.241 346 M HA 0.225 4.705 4.480 -0.000 0.000 0.335 346 M C 1.572 177.933 176.300 0.103 0.000 1.122 346 M CA 0.039 55.410 55.300 0.118 0.000 1.164 346 M CB -0.725 31.924 32.600 0.081 0.000 1.459 346 M HN 0.741 nan 8.290 nan 0.000 0.461 347 G N 1.464 110.318 108.800 0.091 0.000 2.321 347 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.287 347 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.287 347 G C 0.171 175.106 174.900 0.057 0.000 1.018 347 G CA 0.591 45.730 45.100 0.065 0.000 0.855 347 G HN 1.131 nan 8.290 nan 0.000 0.507 348 A N -1.072 121.804 122.820 0.093 0.000 2.309 348 A HA 1.109 5.428 4.320 -0.000 0.000 0.317 348 A C 0.291 177.887 177.584 0.021 0.000 1.134 348 A CA 0.246 52.301 52.037 0.031 0.000 0.866 348 A CB 1.743 20.779 19.000 0.060 0.000 1.329 348 A HN 2.122 nan 8.150 nan 0.000 0.477 349 A N -0.647 122.077 122.820 -0.159 0.000 2.486 349 A HA 0.733 5.053 4.320 -0.000 0.000 0.300 349 A C -1.665 175.718 177.584 -0.336 0.000 1.048 349 A CA -0.331 51.648 52.037 -0.097 0.000 0.696 349 A CB 0.838 19.796 19.000 -0.070 0.000 1.278 349 A HN 0.781 nan 8.150 nan 0.000 0.405 350 Y N 0.029 120.285 120.300 -0.072 0.000 2.499 350 Y HA 0.529 5.079 4.550 -0.000 0.000 0.347 350 Y C 0.233 176.042 175.900 -0.151 0.000 0.987 350 Y CA -0.514 57.521 58.100 -0.108 0.000 1.044 350 Y CB 2.125 40.501 38.460 -0.140 0.000 1.245 350 Y HN 0.773 nan 8.280 nan 0.000 0.461 351 E N 2.156 122.345 120.200 -0.018 0.000 2.167 351 E HA 0.544 4.894 4.350 -0.000 0.000 0.284 351 E C -1.656 174.860 176.600 -0.140 0.000 1.016 351 E CA -0.458 55.891 56.400 -0.084 0.000 0.817 351 E CB 0.941 30.598 29.700 -0.072 0.000 1.080 351 E HN 0.444 nan 8.360 nan 0.000 0.397 352 V N 4.771 124.536 119.914 -0.248 0.000 2.555 352 V HA 0.300 4.420 4.120 -0.000 0.000 0.302 352 V C -0.365 175.520 176.094 -0.348 0.000 1.038 352 V CA -0.706 61.352 62.300 -0.405 0.000 0.887 352 V CB 1.621 32.940 31.823 -0.839 0.000 0.991 352 V HN 0.728 nan 8.190 nan 0.000 0.434 353 Q N 2.513 122.181 119.800 -0.220 0.000 2.340 353 Q HA 0.306 4.646 4.340 -0.000 0.000 0.268 353 Q C -1.154 174.814 176.000 -0.053 0.000 1.031 353 Q CA -0.668 55.077 55.803 -0.096 0.000 0.804 353 Q CB 1.926 30.701 28.738 0.062 0.000 1.286 353 Q HN 0.823 nan 8.270 nan 0.000 0.448 354 D N 3.664 124.050 120.400 -0.023 0.000 2.339 354 D HA 0.028 4.668 4.640 -0.000 0.000 0.256 354 D C 0.888 177.271 176.300 0.140 0.000 1.214 354 D CA 0.066 54.166 54.000 0.167 0.000 0.877 354 D CB 1.544 42.467 40.800 0.204 0.000 1.111 354 D HN 0.472 nan 8.370 nan 0.000 0.478 355 V N 4.937 124.929 119.914 0.130 0.000 2.392 355 V HA -0.280 3.840 4.120 -0.000 0.000 0.249 355 V C 1.518 177.556 176.094 -0.093 0.000 1.059 355 V CA 1.510 63.787 62.300 -0.039 0.000 1.051 355 V CB -0.723 31.003 31.823 -0.162 0.000 0.658 355 V HN 0.620 nan 8.190 nan 0.000 0.455 356 Y N 0.437 120.804 120.300 0.111 0.000 2.347 356 Y HA -0.040 4.510 4.550 0.000 0.000 0.294 356 Y C 2.764 178.717 175.900 0.089 0.000 1.117 356 Y CA 1.090 59.243 58.100 0.089 0.000 1.184 356 Y CB -0.380 38.133 38.460 0.087 0.000 1.047 356 Y HN 0.381 nan 8.280 nan 0.000 0.546 357 S N -1.838 114.014 115.700 0.253 0.000 2.470 357 S HA 0.264 4.734 4.470 -0.000 0.000 0.222 357 S C 1.990 176.656 174.600 0.110 0.000 1.024 357 S CA 0.656 58.958 58.200 0.170 0.000 0.931 357 S CB -0.008 63.287 63.200 0.158 0.000 0.791 357 S HN 0.555 nan 8.310 nan 0.000 0.513 358 G N 1.399 110.255 108.800 0.093 0.000 2.225 358 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.254 358 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.254 358 G C 0.015 174.933 174.900 0.030 0.000 0.988 358 G CA 0.222 45.353 45.100 0.051 0.000 0.625 358 G HN 0.601 nan 8.290 nan 0.000 0.527 359 K N 0.361 120.784 120.400 0.037 0.000 2.436 359 K HA 0.469 4.789 4.320 -0.000 0.000 0.275 359 K C 0.343 176.917 176.600 -0.045 0.000 0.999 359 K CA 0.348 56.639 56.287 0.007 0.000 0.980 359 K CB 0.736 33.252 32.500 0.026 0.000 0.919 359 K HN 0.349 nan 8.250 nan 0.000 0.484 360 I N 3.504 124.036 120.570 -0.063 0.000 2.603 360 I HA 0.340 4.510 4.170 -0.000 0.000 0.300 360 I C -0.226 175.809 176.117 -0.136 0.000 1.017 360 I CA -0.924 60.311 61.300 -0.109 0.000 1.098 360 I CB 1.703 39.661 38.000 -0.069 0.000 1.279 360 I HN 0.395 nan 8.210 nan 0.000 0.437 361 I N 4.186 124.630 120.570 -0.209 0.000 2.390 361 I HA 0.189 4.359 4.170 -0.000 0.000 0.283 361 I C 1.077 177.098 176.117 -0.159 0.000 1.016 361 I CA -0.055 61.123 61.300 -0.204 0.000 1.151 361 I CB 1.696 39.494 38.000 -0.335 0.000 1.293 361 I HN 0.626 nan 8.210 nan 0.000 0.458 362 S N 4.334 119.974 115.700 -0.101 0.000 2.369 362 S HA -0.143 4.327 4.470 -0.000 0.000 0.225 362 S C 1.154 175.712 174.600 -0.070 0.000 1.043 362 S CA 1.656 59.812 58.200 -0.074 0.000 1.074 362 S CB -0.099 63.071 63.200 -0.051 0.000 0.962 362 S HN 0.871 nan 8.310 nan 0.000 0.433 363 G N 0.900 109.662 108.800 -0.062 0.000 3.446 363 G HA2 0.494 4.454 3.960 -0.000 0.000 0.314 363 G HA3 0.494 4.454 3.960 -0.000 0.000 0.314 363 G C -1.049 173.835 174.900 -0.026 0.000 1.539 363 G CA -0.601 44.472 45.100 -0.045 0.000 0.848 363 G HN 0.245 nan 8.290 nan 0.000 0.488 364 L N 1.517 122.723 121.223 -0.029 0.000 2.361 364 L HA 0.470 4.810 4.340 -0.000 0.000 0.278 364 L C 0.418 177.336 176.870 0.081 0.000 1.113 364 L CA -0.368 54.471 54.840 -0.002 0.000 0.849 364 L CB 0.164 42.169 42.059 -0.090 0.000 1.155 364 L HN 0.259 nan 8.230 nan 0.000 0.452 365 K N 2.736 123.186 120.400 0.083 0.000 2.218 365 K HA 0.183 4.503 4.320 -0.000 0.000 0.276 365 K C 1.283 177.972 176.600 0.148 0.000 1.022 365 K CA 0.469 56.820 56.287 0.107 0.000 0.946 365 K CB 0.891 33.435 32.500 0.073 0.000 1.000 365 K HN 0.788 nan 8.250 nan 0.000 0.468 366 T N -1.391 113.274 114.554 0.184 0.000 2.881 366 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 366 T C 1.725 176.512 174.700 0.145 0.000 1.068 366 T CA 1.169 63.379 62.100 0.183 0.000 1.131 366 T CB -0.199 68.816 68.868 0.246 0.000 0.871 366 T HN 0.724 nan 8.240 nan 0.000 0.479 367 G N 0.811 109.681 108.800 0.116 0.000 2.880 367 G HA2 0.124 4.084 3.960 -0.000 0.000 0.209 367 G HA3 0.124 4.084 3.960 -0.000 0.000 0.209 367 G C -0.050 174.894 174.900 0.073 0.000 1.157 367 G CA -0.298 44.853 45.100 0.084 0.000 0.779 367 G HN 0.411 nan 8.290 nan 0.000 0.539 368 D N 1.051 121.511 120.400 0.100 0.000 2.304 368 D HA 0.181 4.821 4.640 -0.000 0.000 0.250 368 D C 0.020 176.390 176.300 0.116 0.000 1.107 368 D CA -0.270 53.788 54.000 0.097 0.000 0.885 368 D CB 0.895 41.760 40.800 0.107 0.000 1.192 368 D HN -0.120 nan 8.370 nan 0.000 0.436 369 N N 1.088 119.814 118.700 0.044 0.000 2.508 369 N HA 0.337 5.077 4.740 -0.000 0.000 0.264 369 N C -0.495 175.060 175.510 0.075 0.000 1.216 369 N CA -0.044 52.980 53.050 -0.043 0.000 0.943 369 N CB 0.426 38.859 38.487 -0.089 0.000 1.113 369 N HN 0.323 nan 8.380 nan 0.000 0.447 370 F N -2.075 117.862 119.950 -0.022 0.000 2.645 370 F HA 0.657 5.184 4.527 -0.000 0.000 0.310 370 F C -0.723 175.033 175.800 -0.073 0.000 1.102 370 F CA -0.889 57.117 58.000 0.011 0.000 0.952 370 F CB 1.074 40.162 39.000 0.147 0.000 1.326 370 F HN 0.085 nan 8.300 nan 0.000 0.456 371 T N 2.308 116.998 114.554 0.227 0.000 2.861 371 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 371 T C -0.937 173.841 174.700 0.131 0.000 1.003 371 T CA -0.671 61.451 62.100 0.037 0.000 0.977 371 T CB 1.704 70.547 68.868 -0.042 0.000 0.996 371 T HN 0.922 nan 8.240 nan 0.000 0.448 372 V N 0.775 120.693 119.914 0.007 0.000 2.680 372 V HA 0.733 4.853 4.120 -0.000 0.000 0.309 372 V C -0.664 175.435 176.094 0.009 0.000 1.052 372 V CA -1.131 61.157 62.300 -0.019 0.000 0.908 372 V CB 1.565 33.196 31.823 -0.320 0.000 1.001 372 V HN 0.869 nan 8.190 nan 0.000 0.431 373 I N 4.655 125.256 120.570 0.051 0.000 2.330 373 I HA 0.505 4.675 4.170 -0.000 0.000 0.289 373 I C -0.635 175.546 176.117 0.106 0.000 1.001 373 I CA -0.309 61.030 61.300 0.064 0.000 1.193 373 I CB 1.396 39.426 38.000 0.051 0.000 1.345 373 I HN 0.534 nan 8.210 nan 0.000 0.461 374 I N 5.945 126.604 120.570 0.149 0.000 2.378 374 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 374 I C -0.129 176.073 176.117 0.142 0.000 0.992 374 I CA -0.769 60.627 61.300 0.160 0.000 1.154 374 I CB 1.069 39.183 38.000 0.190 0.000 1.315 374 I HN 0.481 nan 8.210 nan 0.000 0.448 375 N N 6.335 125.097 118.700 0.102 0.000 2.483 375 N HA 0.317 5.057 4.740 -0.000 0.000 0.269 375 N C -2.508 173.026 175.510 0.039 0.000 1.209 375 N CA -1.750 51.341 53.050 0.069 0.000 0.969 375 N CB 0.270 38.786 38.487 0.049 0.000 1.173 375 N HN 0.234 nan 8.380 nan 0.000 0.475 376 P HA -0.043 nan 4.420 nan 0.000 0.262 376 P C 0.185 177.446 177.300 -0.065 0.000 1.182 376 P CA 0.682 63.766 63.100 -0.027 0.000 0.761 376 P CB 0.274 31.962 31.700 -0.020 0.000 0.795 377 S N 0.340 116.007 115.700 -0.056 0.000 3.358 377 S HA -0.167 4.302 4.470 -0.000 0.000 0.309 377 S C 0.636 175.257 174.600 0.034 0.000 1.247 377 S CA 0.776 58.964 58.200 -0.021 0.000 0.961 377 S CB -2.445 60.504 63.200 -0.419 0.000 1.074 377 S HN 0.780 nan 8.310 nan 0.000 0.625 378 G N -0.448 108.412 108.800 0.100 0.000 2.932 378 G HA2 0.844 4.804 3.960 -0.000 0.000 0.283 378 G HA3 0.844 4.804 3.960 -0.000 0.000 0.283 378 G C -0.279 174.788 174.900 0.279 0.000 1.336 378 G CA -0.350 44.812 45.100 0.103 0.000 1.056 378 G HN 1.570 nan 8.290 nan 0.000 0.522 379 V N -3.608 116.419 119.914 0.187 0.000 3.160 379 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 379 V C -0.990 175.253 176.094 0.249 0.000 1.181 379 V CA -1.044 61.412 62.300 0.261 0.000 1.047 379 V CB 1.619 33.568 31.823 0.210 0.000 1.068 379 V HN 0.658 nan 8.190 nan 0.000 0.441 380 V N 2.649 122.749 119.914 0.310 0.000 2.525 380 V HA 0.597 4.717 4.120 -0.000 0.000 0.299 380 V C -0.401 175.906 176.094 0.355 0.000 1.034 380 V CA -0.238 62.262 62.300 0.333 0.000 0.863 380 V CB 1.599 33.580 31.823 0.264 0.000 0.999 380 V HN 1.028 nan 8.190 nan 0.000 0.423 381 M N 4.939 124.752 119.600 0.356 0.000 2.321 381 M HA 0.620 5.100 4.480 -0.000 0.000 0.315 381 M C -2.149 174.435 176.300 0.472 0.000 1.052 381 M CA -0.290 55.174 55.300 0.274 0.000 0.936 381 M CB 1.930 34.610 32.600 0.134 0.000 1.639 381 M HN 0.620 nan 8.290 nan 0.000 0.433 382 W N 3.564 124.947 121.300 0.139 0.000 2.689 382 W HA 0.416 5.076 4.660 -0.000 0.000 0.340 382 W C -1.372 175.228 176.519 0.134 0.000 1.060 382 W CA -0.903 56.515 57.345 0.122 0.000 1.218 382 W CB 1.015 30.541 29.460 0.109 0.000 1.410 382 W HN 0.501 nan 8.180 nan 0.000 0.528 383 Y N 3.605 124.003 120.300 0.162 0.000 2.328 383 Y HA 0.639 5.189 4.550 -0.000 0.000 0.336 383 Y C -1.446 174.487 175.900 0.055 0.000 0.960 383 Y CA -1.267 56.886 58.100 0.089 0.000 1.134 383 Y CB 0.575 39.056 38.460 0.035 0.000 1.166 383 Y HN 0.190 nan 8.280 nan 0.000 0.464 384 L N 6.210 127.240 121.223 -0.321 0.000 2.341 384 L HA 0.601 4.941 4.340 -0.000 0.000 0.278 384 L C -0.971 175.735 176.870 -0.274 0.000 1.005 384 L CA -0.360 54.330 54.840 -0.249 0.000 0.818 384 L CB 1.644 43.634 42.059 -0.116 0.000 1.259 384 L HN 0.670 nan 8.230 nan 0.000 0.418 385 C N 3.711 122.930 119.300 -0.134 0.000 2.340 385 C HA 0.581 5.041 4.460 -0.000 0.000 0.323 385 C C -2.273 172.725 174.990 0.015 0.000 1.260 385 C CA -1.329 57.641 59.018 -0.080 0.000 1.464 385 C CB 1.650 29.297 27.740 -0.156 0.000 2.156 385 C HN 0.534 nan 8.230 nan 0.000 0.476 386 P HA 0.197 nan 4.420 nan 0.000 0.271 386 P C -0.824 176.312 177.300 -0.272 0.000 1.216 386 P CA 0.198 63.039 63.100 -0.430 0.000 0.776 386 P CB 0.855 32.381 31.700 -0.289 0.000 0.881 387 K N 1.326 121.533 120.400 -0.321 0.000 2.095 387 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 387 K C -0.035 176.475 176.600 -0.149 0.000 0.977 387 K CA -0.727 55.452 56.287 -0.179 0.000 0.900 387 K CB 1.626 34.034 32.500 -0.153 0.000 1.060 387 K HN 0.552 nan 8.250 nan 0.000 0.449 388 A N 0.000 122.764 122.820 -0.093 0.000 2.254 388 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 388 A CA 0.000 51.996 52.037 -0.069 0.000 0.836 388 A CB 0.000 18.968 19.000 -0.054 0.000 0.831 388 A HN 0.000 nan 8.150 nan 0.000 0.486