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 3cwt_1_B DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD E VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.169 176.300 -0.219 0.000 1.140 1 M CA 0.000 55.197 55.300 -0.172 0.000 0.988 1 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 2 Y N 1.966 122.299 120.300 0.055 0.000 2.376 2 Y HA 0.551 5.092 4.550 -0.016 0.000 0.325 2 Y C 0.819 176.789 175.900 0.117 0.000 1.199 2 Y CA -0.131 58.011 58.100 0.069 0.000 1.206 2 Y CB 1.171 39.667 38.460 0.060 0.000 1.229 2 Y HN 0.304 nan 8.280 nan 0.000 0.480 3 T N 0.649 115.362 114.554 0.265 0.000 2.916 3 T HA 0.767 5.107 4.350 -0.016 0.000 0.298 3 T C -1.400 173.368 174.700 0.113 0.000 1.031 3 T CA -0.835 61.372 62.100 0.178 0.000 0.993 3 T CB 1.152 70.122 68.868 0.169 0.000 1.045 3 T HN 0.290 nan 8.240 nan 0.000 0.454 4 L N 2.489 123.753 121.223 0.067 0.000 2.370 4 L HA 0.567 4.897 4.340 -0.016 0.000 0.266 4 L C 0.027 176.933 176.870 0.060 0.000 1.002 4 L CA -0.705 54.186 54.840 0.085 0.000 0.818 4 L CB 1.971 44.109 42.059 0.131 0.000 1.325 4 L HN 0.777 nan 8.230 nan 0.000 0.418 5 N N 0.660 119.400 118.700 0.066 0.000 2.476 5 N HA 0.699 5.429 4.740 -0.016 0.000 0.275 5 N C -1.428 174.205 175.510 0.206 0.000 1.190 5 N CA -0.426 52.644 53.050 0.034 0.000 0.977 5 N CB 1.230 39.719 38.487 0.004 0.000 1.200 5 N HN 0.617 nan 8.380 nan 0.000 0.515 6 W N -0.663 120.693 121.300 0.093 0.000 3.118 6 W HA 0.434 5.083 4.660 -0.018 0.000 0.328 6 W C -1.880 174.688 176.519 0.081 0.000 1.239 6 W CA -0.879 56.534 57.345 0.112 0.000 1.176 6 W CB 0.561 30.123 29.460 0.171 0.000 1.433 6 W HN 0.290 nan 8.180 nan 0.000 0.562 7 Q N 2.490 122.588 119.800 0.495 0.000 2.314 7 Q HA 0.420 4.750 4.340 -0.016 0.000 0.259 7 Q C -2.252 173.972 176.000 0.373 0.000 0.951 7 Q CA -1.765 54.210 55.803 0.286 0.000 0.909 7 Q CB 1.878 30.689 28.738 0.121 0.000 1.236 7 Q HN 0.059 nan 8.270 nan 0.000 0.444 8 P HA 0.111 nan 4.420 nan 0.000 0.274 8 P C -2.427 174.881 177.300 0.014 0.000 1.237 8 P CA -1.067 62.100 63.100 0.112 0.000 0.793 8 P CB 0.235 31.816 31.700 -0.199 0.000 0.977 9 P HA 0.223 nan 4.420 nan 0.000 0.278 9 P C -1.639 175.622 177.300 -0.065 0.000 1.258 9 P CA -0.120 62.980 63.100 -0.001 0.000 0.811 9 P CB 0.662 32.338 31.700 -0.040 0.000 1.063 10 Y N 0.352 120.515 120.300 -0.227 0.000 2.315 10 Y HA 0.201 4.741 4.550 -0.016 0.000 0.324 10 Y C -0.653 174.967 175.900 -0.467 0.000 1.062 10 Y CA -1.050 56.721 58.100 -0.548 0.000 1.159 10 Y CB 1.045 38.826 38.460 -1.131 0.000 1.145 10 Y HN 0.259 nan 8.280 nan 0.000 0.442 11 D N 5.047 125.294 120.400 -0.255 0.000 2.470 11 D HA -0.003 4.627 4.640 -0.016 0.000 0.226 11 D C 0.352 176.689 176.300 0.061 0.000 1.196 11 D CA 0.192 54.163 54.000 -0.048 0.000 0.979 11 D CB 0.187 40.926 40.800 -0.102 0.000 1.059 11 D HN 0.775 nan 8.370 nan 0.000 0.515 12 W N 1.623 123.042 121.300 0.198 0.000 2.436 12 W HA -0.158 4.493 4.660 -0.015 0.000 0.284 12 W C 2.725 179.308 176.519 0.106 0.000 1.225 12 W CA 0.684 58.094 57.345 0.107 0.000 1.271 12 W CB -0.056 29.345 29.460 -0.098 0.000 1.114 12 W HN 0.356 nan 8.180 nan 0.000 0.559 13 S N -0.510 115.382 115.700 0.319 0.000 2.356 13 S HA -0.278 4.183 4.470 -0.016 0.000 0.223 13 S C 1.614 176.334 174.600 0.200 0.000 1.032 13 S CA 1.485 59.822 58.200 0.228 0.000 1.005 13 S CB -0.861 62.454 63.200 0.191 0.000 0.867 13 S HN 0.433 nan 8.310 nan 0.000 0.449 14 W N 1.412 122.734 121.300 0.037 0.000 2.355 14 W HA -0.083 4.567 4.660 -0.017 0.000 0.309 14 W C 2.274 178.784 176.519 -0.016 0.000 1.206 14 W CA 1.837 59.170 57.345 -0.020 0.000 1.284 14 W CB -0.506 28.884 29.460 -0.116 0.000 1.145 14 W HN 0.420 nan 8.180 nan 0.000 0.502 15 M N 0.500 120.153 119.600 0.089 0.000 2.086 15 M HA -0.167 4.303 4.480 -0.016 0.000 0.261 15 M C 1.936 178.212 176.300 -0.041 0.000 1.067 15 M CA 2.007 57.244 55.300 -0.105 0.000 1.116 15 M CB -1.044 31.601 32.600 0.075 0.000 1.348 15 M HN 0.141 nan 8.290 nan 0.000 0.407 16 L N -0.691 120.608 121.223 0.126 0.000 2.141 16 L HA -0.047 4.283 4.340 -0.016 0.000 0.209 16 L C 2.428 179.327 176.870 0.048 0.000 1.094 16 L CA 1.049 55.984 54.840 0.158 0.000 0.763 16 L CB -1.315 40.864 42.059 0.200 0.000 0.908 16 L HN 0.573 nan 8.230 nan 0.000 0.437 17 G N -0.450 108.325 108.800 -0.041 0.000 2.408 17 G HA2 -0.311 3.639 3.960 -0.016 0.000 0.217 17 G HA3 -0.311 3.639 3.960 -0.016 0.000 0.217 17 G C 1.457 176.266 174.900 -0.152 0.000 1.150 17 G CA 0.349 45.397 45.100 -0.087 0.000 0.776 17 G HN 0.293 nan 8.290 nan 0.000 0.542 18 F N 0.971 120.634 119.950 -0.477 0.000 2.102 18 F HA 0.009 4.528 4.527 -0.014 0.000 0.298 18 F C 2.248 177.909 175.800 -0.231 0.000 1.105 18 F CA 0.969 58.683 58.000 -0.477 0.000 1.239 18 F CB -0.147 38.331 39.000 -0.871 0.000 0.991 18 F HN 0.022 nan 8.300 nan 0.000 0.474 19 L N 0.477 121.783 121.223 0.137 0.000 2.141 19 L HA -0.039 4.291 4.340 -0.016 0.000 0.209 19 L C 2.680 179.592 176.870 0.070 0.000 1.094 19 L CA 1.639 56.565 54.840 0.144 0.000 0.763 19 L CB -1.815 40.353 42.059 0.182 0.000 0.908 19 L HN 0.247 nan 8.230 nan 0.000 0.437 20 A N -0.539 122.299 122.820 0.030 0.000 1.930 20 A HA -0.064 4.246 4.320 -0.016 0.000 0.217 20 A C 2.462 180.015 177.584 -0.053 0.000 1.175 20 A CA 1.474 53.513 52.037 0.003 0.000 0.627 20 A CB -0.765 18.233 19.000 -0.004 0.000 0.815 20 A HN 0.345 nan 8.150 nan 0.000 0.443 21 A N -0.511 122.238 122.820 -0.117 0.000 2.067 21 A HA -0.058 4.252 4.320 -0.016 0.000 0.219 21 A C 2.046 179.539 177.584 -0.152 0.000 1.158 21 A CA 1.256 53.205 52.037 -0.147 0.000 0.661 21 A CB -0.266 18.610 19.000 -0.207 0.000 0.801 21 A HN 0.530 nan 8.150 nan 0.000 0.452 22 R N -0.631 119.774 120.500 -0.158 0.000 2.432 22 R HA 0.369 4.699 4.340 -0.016 0.000 0.260 22 R C 0.497 176.783 176.300 -0.023 0.000 0.935 22 R CA 0.294 56.327 56.100 -0.112 0.000 1.080 22 R CB 0.204 30.406 30.300 -0.163 0.000 1.155 22 R HN 0.370 nan 8.270 nan 0.000 0.531 23 A N 1.316 124.133 122.820 -0.004 0.000 2.567 23 A HA 0.151 4.461 4.320 -0.016 0.000 0.240 23 A C 0.268 177.867 177.584 0.025 0.000 1.053 23 A CA 0.131 52.186 52.037 0.030 0.000 0.755 23 A CB 0.338 19.347 19.000 0.015 0.000 0.978 23 A HN 0.047 nan 8.150 nan 0.000 0.507 24 V N 3.982 123.927 119.914 0.052 0.000 2.333 24 V HA 0.173 4.283 4.120 -0.016 0.000 0.274 24 V C 0.566 176.688 176.094 0.046 0.000 1.028 24 V CA -0.453 61.886 62.300 0.064 0.000 0.851 24 V CB 0.881 32.781 31.823 0.128 0.000 1.000 24 V HN 0.942 nan 8.190 nan 0.000 0.456 25 S N 3.921 119.630 115.700 0.014 0.000 2.593 25 S HA 0.120 4.580 4.470 -0.016 0.000 0.300 25 S C 1.218 175.809 174.600 -0.014 0.000 1.267 25 S CA 0.607 58.796 58.200 -0.018 0.000 1.065 25 S CB 0.388 63.573 63.200 -0.025 0.000 0.807 25 S HN 1.108 nan 8.310 nan 0.000 0.499 26 S N 0.081 115.740 115.700 -0.069 0.000 2.000 26 S HA -0.178 4.282 4.470 -0.016 0.000 0.243 26 S C 1.056 175.680 174.600 0.039 0.000 1.092 26 S CA 1.063 59.218 58.200 -0.075 0.000 1.426 26 S CB -1.241 61.947 63.200 -0.020 0.000 1.779 26 S HN 0.523 nan 8.310 nan 0.000 0.565 27 V N 2.101 122.083 119.914 0.113 0.000 2.627 27 V HA 0.200 4.310 4.120 -0.016 0.000 0.239 27 V C 0.814 177.064 176.094 0.259 0.000 1.077 27 V CA 1.460 63.897 62.300 0.230 0.000 1.103 27 V CB 0.048 32.012 31.823 0.235 0.000 0.802 27 V HN 0.730 nan 8.190 nan 0.000 0.482 28 E N -0.280 120.001 120.200 0.134 0.000 2.343 28 E HA 0.512 4.853 4.350 -0.016 0.000 0.270 28 E C -1.551 175.032 176.600 -0.029 0.000 0.895 28 E CA -0.568 55.847 56.400 0.025 0.000 0.767 28 E CB 2.351 31.994 29.700 -0.095 0.000 1.248 28 E HN 0.093 nan 8.360 nan 0.000 0.440 29 T N 1.270 115.757 114.554 -0.112 0.000 2.840 29 T HA 0.411 4.751 4.350 -0.016 0.000 0.287 29 T C -0.732 173.800 174.700 -0.280 0.000 0.991 29 T CA -0.566 61.462 62.100 -0.121 0.000 0.964 29 T CB 1.321 70.192 68.868 0.005 0.000 0.954 29 T HN 0.348 nan 8.240 nan 0.000 0.438 30 V N 2.377 122.172 119.914 -0.199 0.000 2.495 30 V HA 0.934 5.044 4.120 -0.016 0.000 0.298 30 V C 0.088 176.044 176.094 -0.231 0.000 1.031 30 V CA -0.673 61.526 62.300 -0.168 0.000 0.871 30 V CB 1.395 33.245 31.823 0.047 0.000 0.988 30 V HN 1.113 nan 8.190 nan 0.000 0.432 31 A N 2.439 125.051 122.820 -0.346 0.000 2.524 31 A HA 0.674 4.984 4.320 -0.016 0.000 0.286 31 A C 0.496 178.039 177.584 -0.069 0.000 1.203 31 A CA -0.384 51.519 52.037 -0.223 0.000 0.736 31 A CB 1.092 19.907 19.000 -0.309 0.000 1.322 31 A HN 0.641 nan 8.150 nan 0.000 0.424 32 D N 0.350 120.760 120.400 0.017 0.000 2.149 32 D HA -0.102 4.528 4.640 -0.016 0.000 0.198 32 D C 1.753 178.097 176.300 0.072 0.000 0.990 32 D CA 2.375 56.409 54.000 0.057 0.000 0.839 32 D CB 0.053 40.892 40.800 0.066 0.000 0.948 32 D HN 0.526 nan 8.370 nan 0.000 0.460 33 S N -1.728 114.040 115.700 0.114 0.000 2.629 33 S HA 0.211 4.672 4.470 -0.016 0.000 0.236 33 S C 0.063 174.771 174.600 0.179 0.000 1.010 33 S CA -0.731 57.535 58.200 0.110 0.000 0.981 33 S CB 0.038 63.303 63.200 0.108 0.000 0.919 33 S HN 0.325 nan 8.310 nan 0.000 0.514 34 Y N -1.646 118.659 120.300 0.007 0.000 2.725 34 Y HA 0.753 5.293 4.550 -0.017 0.000 0.333 34 Y C -1.823 174.172 175.900 0.159 0.000 1.242 34 Y CA -2.425 55.693 58.100 0.030 0.000 1.059 34 Y CB 0.535 39.003 38.460 0.013 0.000 1.306 34 Y HN 0.055 nan 8.280 nan 0.000 0.454 35 Y N 1.406 121.735 120.300 0.048 0.000 2.433 35 Y HA 0.872 5.413 4.550 -0.015 0.000 0.337 35 Y C -1.521 174.486 175.900 0.179 0.000 1.026 35 Y CA -0.734 57.399 58.100 0.055 0.000 1.037 35 Y CB 1.775 40.408 38.460 0.289 0.000 1.245 35 Y HN 1.137 nan 8.280 nan 0.000 0.443 36 A N 6.422 128.985 122.820 -0.427 0.000 2.515 36 A HA 0.975 5.286 4.320 -0.016 0.000 0.298 36 A C -1.426 175.939 177.584 -0.365 0.000 1.059 36 A CA -0.874 51.033 52.037 -0.217 0.000 0.698 36 A CB 1.873 20.908 19.000 0.058 0.000 1.289 36 A HN 0.960 nan 8.150 nan 0.000 0.404 37 R N -0.373 119.962 120.500 -0.275 0.000 2.728 37 R HA 0.691 5.021 4.340 -0.016 0.000 0.274 37 R C -0.585 175.577 176.300 -0.229 0.000 1.030 37 R CA -0.223 55.773 56.100 -0.174 0.000 0.876 37 R CB 0.721 30.974 30.300 -0.079 0.000 1.259 37 R HN 0.915 nan 8.270 nan 0.000 0.468 38 S N 0.591 116.250 115.700 -0.068 0.000 2.603 38 S HA 0.601 5.062 4.470 -0.016 0.000 0.268 38 S C -0.268 174.367 174.600 0.057 0.000 1.317 38 S CA -0.684 57.507 58.200 -0.016 0.000 1.012 38 S CB 1.051 64.345 63.200 0.156 0.000 0.926 38 S HN 0.512 nan 8.310 nan 0.000 0.539 39 L N 0.703 121.970 121.223 0.073 0.000 2.526 39 L HA 0.729 5.059 4.340 -0.016 0.000 0.263 39 L C -1.084 175.859 176.870 0.122 0.000 0.943 39 L CA -0.408 54.492 54.840 0.100 0.000 0.859 39 L CB 1.671 43.776 42.059 0.078 0.000 1.313 39 L HN 1.069 nan 8.230 nan 0.000 0.406 40 A N 4.405 127.307 122.820 0.136 0.000 2.335 40 A HA 0.794 5.104 4.320 -0.016 0.000 0.304 40 A C -1.490 176.175 177.584 0.135 0.000 1.118 40 A CA -0.480 51.640 52.037 0.138 0.000 0.757 40 A CB 1.524 20.607 19.000 0.139 0.000 1.188 40 A HN 0.497 nan 8.150 nan 0.000 0.460 41 V N 3.614 123.620 119.914 0.153 0.000 2.289 41 V HA 0.619 4.729 4.120 -0.016 0.000 0.272 41 V C 1.032 177.232 176.094 0.177 0.000 1.026 41 V CA 0.621 63.015 62.300 0.156 0.000 0.807 41 V CB -0.175 31.745 31.823 0.161 0.000 1.044 41 V HN 2.041 nan 8.190 nan 0.000 0.443 42 G N 4.586 113.447 108.800 0.101 0.000 2.536 42 G HA2 -0.227 3.723 3.960 -0.016 0.000 0.280 42 G HA3 -0.227 3.723 3.960 -0.016 0.000 0.280 42 G C 0.444 175.318 174.900 -0.043 0.000 1.152 42 G CA 0.385 45.505 45.100 0.033 0.000 0.970 42 G HN 0.541 nan 8.290 nan 0.000 0.549 43 E N 0.706 120.771 120.200 -0.225 0.000 2.444 43 E HA 0.248 4.588 4.350 -0.016 0.000 0.191 43 E C -0.279 176.119 176.600 -0.337 0.000 1.041 43 E CA 0.136 56.367 56.400 -0.281 0.000 0.883 43 E CB 0.191 29.690 29.700 -0.336 0.000 1.024 43 E HN 0.440 nan 8.360 nan 0.000 0.470 44 Y N 0.810 121.138 120.300 0.046 0.000 2.326 44 Y HA 0.383 4.923 4.550 -0.017 0.000 0.337 44 Y C 0.757 176.694 175.900 0.061 0.000 1.023 44 Y CA -0.409 57.722 58.100 0.050 0.000 1.143 44 Y CB 0.932 39.419 38.460 0.046 0.000 1.183 44 Y HN -0.291 nan 8.280 nan 0.000 0.485 45 R N 1.403 122.024 120.500 0.202 0.000 2.854 45 R HA 0.873 5.204 4.340 -0.016 0.000 0.271 45 R C -0.260 176.139 176.300 0.166 0.000 0.994 45 R CA -1.007 55.188 56.100 0.159 0.000 0.945 45 R CB 2.505 32.880 30.300 0.125 0.000 1.194 45 R HN 0.880 nan 8.270 nan 0.000 0.476 46 G N -0.028 108.863 108.800 0.151 0.000 2.336 46 G HA2 0.304 4.255 3.960 -0.016 0.000 0.286 46 G HA3 0.304 4.255 3.960 -0.016 0.000 0.286 46 G C -1.918 173.009 174.900 0.044 0.000 1.269 46 G CA -0.600 44.602 45.100 0.168 0.000 0.873 46 G HN 0.335 nan 8.290 nan 0.000 0.494 47 V N 0.143 120.022 119.914 -0.058 0.000 2.540 47 V HA 0.666 4.776 4.120 -0.016 0.000 0.302 47 V C -0.145 175.844 176.094 -0.176 0.000 1.035 47 V CA -0.664 61.453 62.300 -0.306 0.000 0.873 47 V CB 1.485 32.861 31.823 -0.745 0.000 0.992 47 V HN 0.697 nan 8.190 nan 0.000 0.428 48 V N 3.496 123.336 119.914 -0.123 0.000 2.483 48 V HA 0.618 4.728 4.120 -0.016 0.000 0.295 48 V C 0.143 176.247 176.094 0.016 0.000 1.035 48 V CA -0.268 62.030 62.300 -0.004 0.000 0.896 48 V CB 2.133 34.003 31.823 0.078 0.000 0.986 48 V HN 0.953 nan 8.190 nan 0.000 0.447 49 T N 3.512 118.109 114.554 0.071 0.000 2.848 49 T HA 0.740 5.080 4.350 -0.016 0.000 0.285 49 T C -0.374 174.438 174.700 0.187 0.000 0.995 49 T CA -0.376 61.798 62.100 0.124 0.000 0.970 49 T CB 1.667 70.560 68.868 0.043 0.000 0.976 49 T HN 0.939 nan 8.240 nan 0.000 0.441 50 A N 3.642 126.620 122.820 0.263 0.000 2.319 50 A HA 0.817 5.127 4.320 -0.016 0.000 0.310 50 A C -0.667 176.958 177.584 0.068 0.000 1.152 50 A CA -0.692 51.451 52.037 0.176 0.000 0.783 50 A CB 0.421 19.578 19.000 0.262 0.000 1.184 50 A HN 0.862 nan 8.150 nan 0.000 0.474 51 I N 4.734 125.290 120.570 -0.024 0.000 2.411 51 I HA 0.328 4.488 4.170 -0.016 0.000 0.284 51 I C -2.352 173.599 176.117 -0.277 0.000 1.012 51 I CA -2.183 59.068 61.300 -0.083 0.000 1.119 51 I CB 2.437 40.451 38.000 0.024 0.000 1.261 51 I HN 0.436 nan 8.210 nan 0.000 0.448 52 P HA 0.070 nan 4.420 nan 0.000 0.275 52 P C -1.048 176.044 177.300 -0.346 0.000 1.227 52 P CA -0.045 62.563 63.100 -0.820 0.000 0.781 52 P CB 1.367 31.831 31.700 -2.061 0.000 0.906 53 D N 3.489 123.786 120.400 -0.170 0.000 2.464 53 D HA 0.131 4.761 4.640 -0.016 0.000 0.243 53 D C 1.192 177.507 176.300 0.024 0.000 1.104 53 D CA -0.598 53.356 54.000 -0.077 0.000 0.883 53 D CB 0.382 41.100 40.800 -0.137 0.000 1.050 53 D HN -0.021 nan 8.370 nan 0.000 0.524 54 I N 2.604 123.257 120.570 0.137 0.000 2.286 54 I HA -0.177 3.983 4.170 -0.016 0.000 0.248 54 I C 2.285 178.514 176.117 0.187 0.000 1.115 54 I CA 0.801 62.279 61.300 0.298 0.000 1.392 54 I CB -1.278 36.873 38.000 0.251 0.000 1.065 54 I HN 0.435 nan 8.210 nan 0.000 0.418 55 A N 0.714 123.562 122.820 0.046 0.000 1.902 55 A HA -0.198 4.112 4.320 -0.016 0.000 0.217 55 A C 2.421 179.880 177.584 -0.208 0.000 1.181 55 A CA 1.629 53.643 52.037 -0.039 0.000 0.623 55 A CB -0.475 18.503 19.000 -0.036 0.000 0.818 55 A HN 0.302 nan 8.150 nan 0.000 0.443 56 R N -2.048 118.309 120.500 -0.238 0.000 2.300 56 R HA 0.178 4.509 4.340 -0.016 0.000 0.199 56 R C -0.494 175.484 176.300 -0.537 0.000 0.920 56 R CA 0.353 56.231 56.100 -0.370 0.000 1.046 56 R CB -0.216 29.948 30.300 -0.226 0.000 0.984 56 R HN 0.790 nan 8.270 nan 0.000 0.493 57 H N -1.095 117.524 119.070 -0.752 0.000 2.819 57 H HA -0.163 4.384 4.556 -0.016 0.000 0.323 57 H C -0.719 173.581 175.328 -1.713 0.000 1.243 57 H CA 0.401 55.426 56.048 -1.706 0.000 1.163 57 H CB -1.296 27.868 29.762 -0.997 0.000 1.493 57 H HN 0.101 nan 8.280 nan 0.000 0.434 58 T N 0.945 114.756 114.554 -1.238 0.000 2.896 58 T HA 0.590 4.931 4.350 -0.016 0.000 0.297 58 T C -0.657 173.858 174.700 -0.308 0.000 1.108 58 T CA -0.737 61.002 62.100 -0.601 0.000 1.004 58 T CB 2.324 70.910 68.868 -0.470 0.000 1.159 58 T HN 0.240 nan 8.240 nan 0.000 0.499 59 L N 3.367 124.495 121.223 -0.158 0.000 2.356 59 L HA 0.527 4.858 4.340 -0.016 0.000 0.277 59 L C -0.823 175.902 176.870 -0.241 0.000 0.996 59 L CA -0.774 53.972 54.840 -0.156 0.000 0.822 59 L CB 0.937 43.021 42.059 0.041 0.000 1.256 59 L HN 0.699 nan 8.230 nan 0.000 0.413 60 H N 5.888 124.943 119.070 -0.024 0.000 2.517 60 H HA 0.427 4.973 4.556 -0.016 0.000 0.317 60 H C -0.422 174.932 175.328 0.043 0.000 1.080 60 H CA -0.475 55.578 56.048 0.008 0.000 1.301 60 H CB 1.932 31.676 29.762 -0.029 0.000 1.425 60 H HN 0.335 nan 8.280 nan 0.000 0.471 61 I N 3.068 123.774 120.570 0.226 0.000 2.406 61 I HA 0.135 4.296 4.170 -0.016 0.000 0.290 61 I C 0.347 176.598 176.117 0.224 0.000 0.999 61 I CA -0.591 60.834 61.300 0.209 0.000 1.124 61 I CB 1.430 39.555 38.000 0.209 0.000 1.289 61 I HN 0.545 nan 8.210 nan 0.000 0.441 62 N N 6.687 125.481 118.700 0.157 0.000 2.321 62 N HA 0.645 5.375 4.740 -0.016 0.000 0.299 62 N C -1.639 173.940 175.510 0.115 0.000 1.048 62 N CA -0.442 52.684 53.050 0.127 0.000 0.836 62 N CB 1.546 40.061 38.487 0.046 0.000 1.269 62 N HN 0.485 nan 8.380 nan 0.000 0.486 63 L N 2.077 123.386 121.223 0.144 0.000 2.341 63 L HA 0.505 4.835 4.340 -0.016 0.000 0.278 63 L C 0.528 177.459 176.870 0.102 0.000 1.005 63 L CA -1.029 53.877 54.840 0.109 0.000 0.818 63 L CB 1.755 43.891 42.059 0.128 0.000 1.259 63 L HN 0.698 nan 8.230 nan 0.000 0.418 64 S N 1.642 117.398 115.700 0.094 0.000 2.587 64 S HA 0.189 4.650 4.470 -0.016 0.000 0.260 64 S C 1.338 176.033 174.600 0.159 0.000 1.353 64 S CA 0.041 58.348 58.200 0.179 0.000 0.995 64 S CB 1.217 64.625 63.200 0.347 0.000 0.912 64 S HN 0.730 nan 8.310 nan 0.000 0.568 65 A N 1.571 124.485 122.820 0.157 0.000 1.948 65 A HA 0.052 4.362 4.320 -0.016 0.000 0.220 65 A C 2.210 179.858 177.584 0.105 0.000 1.177 65 A CA 1.828 53.931 52.037 0.109 0.000 0.636 65 A CB -1.846 17.204 19.000 0.083 0.000 0.815 65 A HN 1.258 nan 8.150 nan 0.000 0.449 66 G N -1.511 107.368 108.800 0.133 0.000 2.559 66 G HA2 0.099 4.049 3.960 -0.016 0.000 0.216 66 G HA3 0.099 4.049 3.960 -0.016 0.000 0.216 66 G C 0.989 175.985 174.900 0.161 0.000 1.126 66 G CA 0.750 45.944 45.100 0.157 0.000 0.778 66 G HN 0.361 nan 8.290 nan 0.000 0.543 67 L N 0.211 121.498 121.223 0.106 0.000 2.616 67 L HA 0.287 4.617 4.340 -0.016 0.000 0.229 67 L C 2.162 179.013 176.870 -0.032 0.000 1.110 67 L CA 0.047 54.920 54.840 0.055 0.000 0.884 67 L CB 0.138 42.240 42.059 0.071 0.000 1.115 67 L HN 0.096 nan 8.230 nan 0.000 0.481 68 E N 0.451 120.646 120.200 -0.009 0.000 2.097 68 E HA -0.198 4.143 4.350 -0.016 0.000 0.196 68 E C -0.372 176.164 176.600 -0.108 0.000 1.000 68 E CA 1.427 57.821 56.400 -0.010 0.000 0.804 68 E CB -1.157 28.567 29.700 0.038 0.000 0.740 68 E HN 0.361 nan 8.360 nan 0.000 0.454 69 P HA -0.116 nan 4.420 nan 0.000 0.219 69 P C 0.993 178.089 177.300 -0.340 0.000 1.146 69 P CA 1.187 64.065 63.100 -0.370 0.000 0.808 69 P CB 0.083 31.319 31.700 -0.773 0.000 0.779 70 V N -5.684 114.034 119.914 -0.327 0.000 2.804 70 V HA 0.622 4.732 4.120 -0.016 0.000 0.360 70 V C 1.386 177.407 176.094 -0.122 0.000 1.282 70 V CA -0.016 62.176 62.300 -0.180 0.000 1.274 70 V CB -0.451 31.302 31.823 -0.116 0.000 1.415 70 V HN -0.073 nan 8.190 nan 0.000 0.610 71 A N 1.460 124.195 122.820 -0.141 0.000 1.908 71 A HA 0.023 4.333 4.320 -0.016 0.000 0.218 71 A C 2.429 179.868 177.584 -0.242 0.000 1.181 71 A CA 2.385 54.297 52.037 -0.207 0.000 0.627 71 A CB -0.631 18.208 19.000 -0.269 0.000 0.818 71 A HN 1.217 nan 8.150 nan 0.000 0.445 72 A N -0.567 122.146 122.820 -0.177 0.000 1.908 72 A HA -0.223 4.087 4.320 -0.016 0.000 0.218 72 A C 2.022 179.557 177.584 -0.082 0.000 1.181 72 A CA 1.893 53.850 52.037 -0.132 0.000 0.627 72 A CB -0.556 18.400 19.000 -0.073 0.000 0.818 72 A HN 0.656 nan 8.150 nan 0.000 0.445 73 E N -0.991 119.176 120.200 -0.055 0.000 2.150 73 E HA -0.157 4.183 4.350 -0.016 0.000 0.193 73 E C 1.902 178.494 176.600 -0.014 0.000 0.985 73 E CA 1.103 57.492 56.400 -0.019 0.000 0.814 73 E CB -0.223 29.480 29.700 0.005 0.000 0.752 73 E HN 0.668 nan 8.360 nan 0.000 0.466 74 C N 0.236 119.515 119.300 -0.035 0.000 2.446 74 C HA -0.071 4.379 4.460 -0.016 0.000 0.277 74 C C 2.485 177.468 174.990 -0.011 0.000 1.275 74 C CA 0.331 59.341 59.018 -0.013 0.000 1.727 74 C CB -0.866 26.858 27.740 -0.027 0.000 2.010 74 C HN 0.456 nan 8.230 nan 0.000 0.486 75 L N 1.137 122.322 121.223 -0.063 0.000 2.017 75 L HA -0.154 4.177 4.340 -0.016 0.000 0.208 75 L C 2.925 179.809 176.870 0.022 0.000 1.073 75 L CA 1.697 56.518 54.840 -0.031 0.000 0.745 75 L CB -0.912 41.088 42.059 -0.098 0.000 0.894 75 L HN 0.322 nan 8.230 nan 0.000 0.432 76 A N 0.251 123.075 122.820 0.007 0.000 1.883 76 A HA -0.243 4.067 4.320 -0.016 0.000 0.217 76 A C 2.334 179.935 177.584 0.028 0.000 1.186 76 A CA 1.881 53.931 52.037 0.022 0.000 0.624 76 A CB -0.421 18.587 19.000 0.012 0.000 0.822 76 A HN 0.327 nan 8.150 nan 0.000 0.444 77 K N -1.127 119.286 120.400 0.023 0.000 2.063 77 K HA -0.127 4.184 4.320 -0.016 0.000 0.208 77 K C 2.063 178.669 176.600 0.009 0.000 1.048 77 K CA 1.600 57.896 56.287 0.014 0.000 0.928 77 K CB -0.261 32.253 32.500 0.024 0.000 0.713 77 K HN 0.365 nan 8.250 nan 0.000 0.442 78 M N 0.674 120.311 119.600 0.061 0.000 2.229 78 M HA -0.106 4.364 4.480 -0.016 0.000 0.264 78 M C 2.389 178.794 176.300 0.176 0.000 1.063 78 M CA 1.601 56.980 55.300 0.131 0.000 1.114 78 M CB -1.014 31.730 32.600 0.240 0.000 1.387 78 M HN 0.154 nan 8.290 nan 0.000 0.420 79 S N -0.175 115.609 115.700 0.140 0.000 2.428 79 S HA -0.047 4.414 4.470 -0.016 0.000 0.230 79 S C 1.983 176.636 174.600 0.087 0.000 1.014 79 S CA 0.577 58.870 58.200 0.155 0.000 0.957 79 S CB -0.312 62.961 63.200 0.120 0.000 0.784 79 S HN 0.470 nan 8.310 nan 0.000 0.499 80 R N 0.030 120.540 120.500 0.016 0.000 2.127 80 R HA 0.231 4.561 4.340 -0.016 0.000 0.217 80 R C 2.267 178.494 176.300 -0.122 0.000 1.074 80 R CA 0.885 56.963 56.100 -0.037 0.000 0.991 80 R CB -0.466 29.808 30.300 -0.043 0.000 0.895 80 R HN 0.426 nan 8.270 nan 0.000 0.450 81 L N -0.187 120.912 121.223 -0.208 0.000 2.109 81 L HA -0.017 4.313 4.340 -0.016 0.000 0.207 81 L C 1.072 177.621 176.870 -0.534 0.000 1.086 81 L CA 1.796 56.362 54.840 -0.457 0.000 0.760 81 L CB -0.090 41.547 42.059 -0.703 0.000 0.910 81 L HN -0.042 nan 8.230 nan 0.000 0.437 82 F N -0.096 119.828 119.950 -0.043 0.000 2.693 82 F HA 0.242 4.758 4.527 -0.017 0.000 0.303 82 F C 0.780 176.584 175.800 0.007 0.000 1.097 82 F CA -0.316 57.678 58.000 -0.010 0.000 1.330 82 F CB -0.709 38.355 39.000 0.107 0.000 1.067 82 F HN 0.102 nan 8.300 nan 0.000 0.565 83 D N 0.448 120.900 120.400 0.087 0.000 2.689 83 D HA -0.196 4.435 4.640 -0.016 0.000 0.237 83 D C 1.090 177.459 176.300 0.115 0.000 1.148 83 D CA 0.213 54.241 54.000 0.046 0.000 0.656 83 D CB -0.920 39.854 40.800 -0.044 0.000 1.050 83 D HN 0.057 nan 8.370 nan 0.000 0.426 84 L N 0.388 121.728 121.223 0.195 0.000 2.191 84 L HA -0.151 4.179 4.340 -0.016 0.000 0.212 84 L C 2.648 179.623 176.870 0.175 0.000 1.103 84 L CA 2.230 57.218 54.840 0.246 0.000 0.769 84 L CB -1.010 41.205 42.059 0.260 0.000 0.908 84 L HN 0.512 nan 8.230 nan 0.000 0.438 85 Q N -1.277 118.590 119.800 0.111 0.000 2.297 85 Q HA -0.094 4.236 4.340 -0.016 0.000 0.204 85 Q C 1.340 177.363 176.000 0.037 0.000 0.962 85 Q CA 0.560 56.410 55.803 0.078 0.000 0.879 85 Q CB -1.343 27.435 28.738 0.067 0.000 0.947 85 Q HN 0.386 nan 8.270 nan 0.000 0.462 86 C N 2.749 122.051 119.300 0.003 0.000 2.590 86 C HA 0.146 4.596 4.460 -0.016 0.000 0.411 86 C C 0.094 175.003 174.990 -0.134 0.000 1.420 86 C CA -0.239 58.712 59.018 -0.110 0.000 1.643 86 C CB -1.128 26.494 27.740 -0.197 0.000 2.528 86 C HN 0.593 nan 8.230 nan 0.000 0.606 87 N N 7.492 126.074 118.700 -0.197 0.000 2.609 87 N HA 0.306 5.036 4.740 -0.016 0.000 0.234 87 N C -1.091 174.244 175.510 -0.292 0.000 1.001 87 N CA -2.247 50.702 53.050 -0.168 0.000 0.926 87 N CB 1.292 39.709 38.487 -0.116 0.000 1.130 87 N HN 0.515 nan 8.380 nan 0.000 0.510 88 P HA -0.170 nan 4.420 nan 0.000 0.219 88 P C 0.778 177.906 177.300 -0.286 0.000 1.146 88 P CA 1.190 64.079 63.100 -0.351 0.000 0.808 88 P CB 0.663 32.192 31.700 -0.286 0.000 0.779 89 Q N -0.408 119.274 119.800 -0.195 0.000 2.119 89 Q HA -0.051 4.280 4.340 -0.016 0.000 0.201 89 Q C 2.383 178.289 176.000 -0.156 0.000 0.972 89 Q CA 1.200 56.916 55.803 -0.145 0.000 0.847 89 Q CB -0.648 28.038 28.738 -0.087 0.000 0.903 89 Q HN 0.275 nan 8.270 nan 0.000 0.433 90 I N -0.765 119.690 120.570 -0.190 0.000 2.252 90 I HA -0.235 3.925 4.170 -0.016 0.000 0.245 90 I C 1.846 177.789 176.117 -0.289 0.000 1.102 90 I CA 0.735 61.936 61.300 -0.164 0.000 1.385 90 I CB -0.100 37.816 38.000 -0.139 0.000 1.064 90 I HN 0.056 nan 8.210 nan 0.000 0.414 91 V N 1.019 120.591 119.914 -0.570 0.000 2.358 91 V HA -0.218 3.892 4.120 -0.016 0.000 0.246 91 V C 2.019 177.889 176.094 -0.374 0.000 1.047 91 V CA 1.733 63.575 62.300 -0.763 0.000 1.035 91 V CB -0.761 30.407 31.823 -1.091 0.000 0.658 91 V HN 0.449 nan 8.190 nan 0.000 0.452 92 N N 0.916 119.432 118.700 -0.307 0.000 2.331 92 N HA -0.065 4.665 4.740 -0.016 0.000 0.180 92 N C 1.883 177.326 175.510 -0.112 0.000 1.019 92 N CA 1.360 54.288 53.050 -0.202 0.000 0.881 92 N CB -0.354 38.015 38.487 -0.196 0.000 0.972 92 N HN 0.531 nan 8.380 nan 0.000 0.435 93 G N 0.266 109.010 108.800 -0.094 0.000 2.471 93 G HA2 -0.049 3.901 3.960 -0.016 0.000 0.219 93 G HA3 -0.049 3.901 3.960 -0.016 0.000 0.219 93 G C 1.492 176.405 174.900 0.021 0.000 1.125 93 G CA 0.964 46.045 45.100 -0.031 0.000 0.775 93 G HN 0.426 nan 8.290 nan 0.000 0.548 94 A N 0.239 123.088 122.820 0.049 0.000 1.920 94 A HA 0.382 4.692 4.320 -0.016 0.000 0.209 94 A C 2.133 179.817 177.584 0.167 0.000 1.229 94 A CA 0.141 52.270 52.037 0.154 0.000 0.671 94 A CB -0.177 19.024 19.000 0.335 0.000 0.886 94 A HN 0.229 nan 8.150 nan 0.000 0.461 95 L N 0.005 121.299 121.223 0.118 0.000 2.549 95 L HA 0.051 4.381 4.340 -0.016 0.000 0.229 95 L C 1.870 178.786 176.870 0.076 0.000 1.158 95 L CA 0.404 55.309 54.840 0.109 0.000 0.842 95 L CB -1.210 40.810 42.059 -0.065 0.000 0.952 95 L HN 0.668 nan 8.230 nan 0.000 0.452 96 G N 0.537 109.363 108.800 0.044 0.000 2.611 96 G HA2 -0.431 3.519 3.960 -0.016 0.000 0.301 96 G HA3 -0.431 3.519 3.960 -0.016 0.000 0.301 96 G C 0.913 175.811 174.900 -0.004 0.000 1.233 96 G CA 0.679 45.800 45.100 0.035 0.000 0.993 96 G HN 0.292 nan 8.290 nan 0.000 0.553 97 R N -0.481 120.039 120.500 0.034 0.000 2.120 97 R HA -0.016 4.314 4.340 -0.016 0.000 0.234 97 R C 2.776 179.065 176.300 -0.018 0.000 1.123 97 R CA 1.661 57.772 56.100 0.017 0.000 0.975 97 R CB -0.479 29.856 30.300 0.059 0.000 0.866 97 R HN 0.456 nan 8.270 nan 0.000 0.446 98 L N -0.219 121.003 121.223 -0.002 0.000 2.051 98 L HA -0.152 4.178 4.340 -0.016 0.000 0.214 98 L C 1.618 178.240 176.870 -0.413 0.000 1.076 98 L CA 2.342 57.119 54.840 -0.105 0.000 0.758 98 L CB -0.698 41.269 42.059 -0.153 0.000 0.890 98 L HN 0.228 nan 8.230 nan 0.000 0.433 99 G N -2.801 105.673 108.800 -0.543 0.000 3.575 99 G HA2 0.338 4.288 3.960 -0.016 0.000 0.273 99 G HA3 0.338 4.288 3.960 -0.016 0.000 0.273 99 G C 1.271 175.948 174.900 -0.372 0.000 1.053 99 G CA 0.351 44.923 45.100 -0.880 0.000 0.803 99 G HN 0.558 nan 8.290 nan 0.000 0.528 100 A N 0.680 123.371 122.820 -0.214 0.000 2.015 100 A HA 0.353 4.664 4.320 -0.016 0.000 0.219 100 A C 2.527 180.059 177.584 -0.087 0.000 1.163 100 A CA 1.848 53.813 52.037 -0.119 0.000 0.646 100 A CB -0.171 18.788 19.000 -0.068 0.000 0.806 100 A HN 0.636 nan 8.150 nan 0.000 0.448 101 A N -0.726 122.046 122.820 -0.080 0.000 2.123 101 A HA 0.137 4.447 4.320 -0.016 0.000 0.214 101 A C 1.315 178.876 177.584 -0.039 0.000 1.152 101 A CA 0.371 52.386 52.037 -0.036 0.000 0.728 101 A CB 0.033 19.032 19.000 -0.003 0.000 0.814 101 A HN 0.430 nan 8.150 nan 0.000 0.464 102 R N -0.474 119.990 120.500 -0.060 0.000 2.638 102 R HA 0.172 4.502 4.340 -0.016 0.000 0.261 102 R C -2.385 173.856 176.300 -0.098 0.000 1.515 102 R CA -1.189 54.859 56.100 -0.087 0.000 1.623 102 R CB 0.719 30.939 30.300 -0.133 0.000 1.347 102 R HN 0.203 nan 8.270 nan 0.000 0.705 103 P HA -0.124 nan 4.420 nan 0.000 0.228 103 P C 0.942 178.104 177.300 -0.230 0.000 1.151 103 P CA 1.192 64.198 63.100 -0.157 0.000 0.770 103 P CB 0.342 31.965 31.700 -0.128 0.000 0.786 104 G N -0.197 108.448 108.800 -0.258 0.000 3.189 104 G HA2 0.082 4.032 3.960 -0.016 0.000 0.225 104 G HA3 0.082 4.032 3.960 -0.016 0.000 0.225 104 G C 0.444 175.001 174.900 -0.572 0.000 1.159 104 G CA -0.179 44.702 45.100 -0.365 0.000 0.763 104 G HN 0.165 nan 8.290 nan 0.000 0.549 105 L N 1.486 122.353 121.223 -0.594 0.000 2.525 105 L HA 0.326 4.656 4.340 -0.016 0.000 0.278 105 L C -0.320 176.113 176.870 -0.729 0.000 1.218 105 L CA 0.667 54.974 54.840 -0.889 0.000 0.878 105 L CB 0.413 41.853 42.059 -1.031 0.000 1.127 105 L HN 0.073 nan 8.230 nan 0.000 0.492 106 R N 3.639 123.749 120.500 -0.649 0.000 2.888 106 R HA 0.464 4.794 4.340 -0.016 0.000 0.266 106 R C -1.195 174.993 176.300 -0.187 0.000 1.020 106 R CA -1.137 54.724 56.100 -0.397 0.000 0.963 106 R CB 1.386 31.303 30.300 -0.637 0.000 1.197 106 R HN 0.503 nan 8.270 nan 0.000 0.481 107 L N 3.501 124.642 121.223 -0.137 0.000 2.261 107 L HA 0.412 4.743 4.340 -0.016 0.000 0.289 107 L C -2.288 174.408 176.870 -0.291 0.000 1.059 107 L CA -1.722 52.954 54.840 -0.273 0.000 0.816 107 L CB 0.816 42.627 42.059 -0.413 0.000 1.191 107 L HN 0.295 nan 8.230 nan 0.000 0.431 108 P HA 0.263 nan 4.420 nan 0.000 0.275 108 P C 0.025 177.100 177.300 -0.375 0.000 1.276 108 P CA -0.063 62.743 63.100 -0.489 0.000 0.782 108 P CB 0.968 32.071 31.700 -0.996 0.000 0.851 109 G N 2.351 110.956 108.800 -0.325 0.000 2.975 109 G HA2 0.507 4.457 3.960 -0.016 0.000 0.159 109 G HA3 0.507 4.457 3.960 -0.016 0.000 0.159 109 G C -0.301 174.431 174.900 -0.280 0.000 1.525 109 G CA -0.143 44.784 45.100 -0.288 0.000 1.075 109 G HN 0.648 nan 8.290 nan 0.000 0.574 110 C N -4.014 115.137 119.300 -0.248 0.000 3.340 110 C HA 0.734 5.184 4.460 -0.016 0.000 0.333 110 C C 0.602 175.492 174.990 -0.168 0.000 1.464 110 C CA -0.391 58.499 59.018 -0.215 0.000 1.337 110 C CB 1.212 28.821 27.740 -0.217 0.000 1.740 110 C HN 0.607 nan 8.230 nan 0.000 0.450 111 V N 0.903 120.745 119.914 -0.121 0.000 3.477 111 V HA 0.354 4.464 4.120 -0.016 0.000 0.297 111 V C -0.519 175.563 176.094 -0.019 0.000 1.433 111 V CA 1.380 63.644 62.300 -0.061 0.000 1.052 111 V CB -0.325 31.483 31.823 -0.026 0.000 0.895 111 V HN 0.997 nan 8.190 nan 0.000 0.438 112 D N -1.668 118.711 120.400 -0.035 0.000 2.726 112 D HA 0.432 5.062 4.640 -0.016 0.000 0.203 112 D C 0.585 176.896 176.300 0.017 0.000 1.297 112 D CA 0.381 54.398 54.000 0.028 0.000 0.863 112 D CB 1.536 42.378 40.800 0.070 0.000 1.669 112 D HN -0.003 nan 8.370 nan 0.000 0.561 113 A N 3.225 126.097 122.820 0.087 0.000 1.902 113 A HA -0.072 4.238 4.320 -0.016 0.000 0.217 113 A C 1.897 179.638 177.584 0.261 0.000 1.181 113 A CA 1.310 53.417 52.037 0.116 0.000 0.623 113 A CB -0.737 18.405 19.000 0.237 0.000 0.818 113 A HN 0.618 nan 8.150 nan 0.000 0.443 114 F N 0.951 120.990 119.950 0.149 0.000 2.026 114 F HA -0.210 4.307 4.527 -0.017 0.000 0.296 114 F C 2.193 178.058 175.800 0.107 0.000 1.133 114 F CA 2.323 60.413 58.000 0.150 0.000 1.188 114 F CB -0.763 38.323 39.000 0.143 0.000 0.968 114 F HN 0.451 nan 8.300 nan 0.000 0.476 115 E N -0.369 119.743 120.200 -0.147 0.000 2.114 115 E HA -0.393 3.947 4.350 -0.016 0.000 0.199 115 E C 2.222 178.534 176.600 -0.479 0.000 1.008 115 E CA 1.780 57.831 56.400 -0.581 0.000 0.810 115 E CB -0.360 28.875 29.700 -0.775 0.000 0.739 115 E HN 0.533 nan 8.360 nan 0.000 0.456 116 Q N -0.088 119.566 119.800 -0.243 0.000 2.119 116 Q HA -0.058 4.272 4.340 -0.016 0.000 0.201 116 Q C 1.955 177.949 176.000 -0.010 0.000 0.972 116 Q CA 1.882 57.588 55.803 -0.162 0.000 0.847 116 Q CB -0.692 27.920 28.738 -0.210 0.000 0.903 116 Q HN 0.361 nan 8.270 nan 0.000 0.433 117 G N -0.663 108.194 108.800 0.095 0.000 2.408 117 G HA2 -0.179 3.772 3.960 -0.016 0.000 0.217 117 G HA3 -0.179 3.772 3.960 -0.016 0.000 0.217 117 G C 1.431 176.293 174.900 -0.065 0.000 1.150 117 G CA 0.868 45.998 45.100 0.049 0.000 0.776 117 G HN 0.302 nan 8.290 nan 0.000 0.542 118 V N 0.580 120.383 119.914 -0.186 0.000 2.427 118 V HA -0.140 3.971 4.120 -0.016 0.000 0.248 118 V C 2.940 179.052 176.094 0.029 0.000 1.051 118 V CA 1.811 64.050 62.300 -0.100 0.000 1.048 118 V CB -0.369 31.395 31.823 -0.098 0.000 0.666 118 V HN 0.334 nan 8.190 nan 0.000 0.456 119 R N -0.129 120.377 120.500 0.010 0.000 2.115 119 R HA -0.040 4.290 4.340 -0.016 0.000 0.226 119 R C 2.391 178.790 176.300 0.165 0.000 1.100 119 R CA 1.257 57.404 56.100 0.078 0.000 0.980 119 R CB -0.476 29.841 30.300 0.028 0.000 0.875 119 R HN 0.531 nan 8.270 nan 0.000 0.445 120 A N 1.536 124.466 122.820 0.185 0.000 1.898 120 A HA -0.125 4.185 4.320 -0.016 0.000 0.216 120 A C 2.058 179.809 177.584 0.277 0.000 1.181 120 A CA 1.047 53.269 52.037 0.309 0.000 0.620 120 A CB -0.266 18.886 19.000 0.253 0.000 0.819 120 A HN 0.053 nan 8.150 nan 0.000 0.442 121 I N -0.574 120.098 120.570 0.170 0.000 2.142 121 I HA -0.168 3.992 4.170 -0.016 0.000 0.240 121 I C 2.154 178.353 176.117 0.137 0.000 1.078 121 I CA 1.166 62.555 61.300 0.148 0.000 1.343 121 I CB -1.328 36.729 38.000 0.094 0.000 1.046 121 I HN 0.184 nan 8.210 nan 0.000 0.405 122 L N 0.783 122.077 121.223 0.118 0.000 2.456 122 L HA -0.040 4.290 4.340 -0.016 0.000 0.224 122 L C 2.110 179.030 176.870 0.083 0.000 1.148 122 L CA 1.188 56.084 54.840 0.093 0.000 0.825 122 L CB -1.275 40.841 42.059 0.095 0.000 0.937 122 L HN 0.226 nan 8.230 nan 0.000 0.450 123 G N -1.903 106.976 108.800 0.131 0.000 3.284 123 G HA2 0.047 3.997 3.960 -0.016 0.000 0.236 123 G HA3 0.047 3.997 3.960 -0.016 0.000 0.236 123 G C 0.502 175.431 174.900 0.049 0.000 1.158 123 G CA -0.352 44.810 45.100 0.103 0.000 0.774 123 G HN 0.303 nan 8.290 nan 0.000 0.545 124 Q N 0.504 120.328 119.800 0.041 0.000 2.304 124 Q HA 0.270 4.600 4.340 -0.016 0.000 0.260 124 Q C 0.568 176.463 176.000 -0.174 0.000 0.965 124 Q CA -0.463 55.277 55.803 -0.105 0.000 0.898 124 Q CB 1.244 29.981 28.738 -0.002 0.000 1.196 124 Q HN 0.057 nan 8.270 nan 0.000 0.402 125 L N 2.249 123.292 121.223 -0.300 0.000 3.742 125 L HA -0.225 4.105 4.340 -0.016 0.000 0.431 125 L C -0.836 175.918 176.870 -0.194 0.000 1.220 125 L CA 0.828 55.515 54.840 -0.255 0.000 0.863 125 L CB -1.715 40.228 42.059 -0.193 0.000 1.751 125 L HN 0.566 nan 8.230 nan 0.000 0.922 126 V N -3.230 116.573 119.914 -0.185 0.000 3.182 126 V HA 0.830 4.940 4.120 -0.016 0.000 0.308 126 V C 0.301 176.306 176.094 -0.148 0.000 1.240 126 V CA -0.342 61.874 62.300 -0.140 0.000 1.063 126 V CB 1.858 33.627 31.823 -0.090 0.000 1.076 126 V HN 0.418 nan 8.190 nan 0.000 0.446 127 S N -0.321 115.305 115.700 -0.124 0.000 2.610 127 S HA 0.481 4.941 4.470 -0.016 0.000 0.273 127 S C 0.983 175.517 174.600 -0.112 0.000 1.274 127 S CA 0.058 58.182 58.200 -0.125 0.000 1.023 127 S CB 1.410 64.544 63.200 -0.110 0.000 0.962 127 S HN 1.126 nan 8.310 nan 0.000 0.523 128 V N 2.412 122.246 119.914 -0.133 0.000 2.278 128 V HA -0.284 3.826 4.120 -0.016 0.000 0.251 128 V C 3.008 179.042 176.094 -0.100 0.000 1.062 128 V CA 2.659 64.878 62.300 -0.135 0.000 1.038 128 V CB -1.846 29.865 31.823 -0.186 0.000 0.646 128 V HN 1.043 nan 8.190 nan 0.000 0.447 129 A N -0.820 121.945 122.820 -0.092 0.000 1.883 129 A HA -0.260 4.050 4.320 -0.016 0.000 0.217 129 A C 2.252 179.805 177.584 -0.052 0.000 1.186 129 A CA 2.428 54.424 52.037 -0.069 0.000 0.624 129 A CB -0.495 18.466 19.000 -0.065 0.000 0.822 129 A HN 0.509 nan 8.150 nan 0.000 0.444 130 M N -0.680 118.888 119.600 -0.055 0.000 2.086 130 M HA -0.176 4.294 4.480 -0.016 0.000 0.261 130 M C 2.606 178.890 176.300 -0.027 0.000 1.067 130 M CA 1.522 56.797 55.300 -0.042 0.000 1.116 130 M CB -0.569 32.000 32.600 -0.051 0.000 1.348 130 M HN 0.499 nan 8.290 nan 0.000 0.407 131 A N 0.549 123.351 122.820 -0.029 0.000 1.917 131 A HA -0.146 4.164 4.320 -0.016 0.000 0.219 131 A C 2.373 179.965 177.584 0.013 0.000 1.182 131 A CA 2.204 54.240 52.037 -0.002 0.000 0.633 131 A CB -1.007 17.992 19.000 -0.002 0.000 0.819 131 A HN 0.533 nan 8.150 nan 0.000 0.448 132 A N -0.667 122.150 122.820 -0.005 0.000 1.877 132 A HA -0.172 4.139 4.320 -0.016 0.000 0.216 132 A C 2.197 179.790 177.584 0.015 0.000 1.186 132 A CA 1.954 53.995 52.037 0.007 0.000 0.620 132 A CB -0.420 18.569 19.000 -0.018 0.000 0.822 132 A HN 0.404 nan 8.150 nan 0.000 0.443 133 K N -0.325 120.075 120.400 -0.001 0.000 2.097 133 K HA -0.023 4.287 4.320 -0.016 0.000 0.205 133 K C 1.981 178.586 176.600 0.009 0.000 1.050 133 K CA 1.137 57.423 56.287 -0.001 0.000 0.938 133 K CB -0.395 32.097 32.500 -0.014 0.000 0.718 133 K HN 0.525 nan 8.250 nan 0.000 0.442 134 L N 0.912 122.143 121.223 0.013 0.000 1.994 134 L HA -0.196 4.134 4.340 -0.016 0.000 0.208 134 L C 2.106 179.003 176.870 0.045 0.000 1.071 134 L CA 1.759 56.613 54.840 0.023 0.000 0.745 134 L CB -0.508 41.565 42.059 0.023 0.000 0.892 134 L HN 0.191 nan 8.230 nan 0.000 0.431 135 T N -0.047 114.548 114.554 0.068 0.000 2.759 135 T HA -0.197 4.144 4.350 -0.016 0.000 0.269 135 T C 1.844 176.602 174.700 0.096 0.000 1.042 135 T CA 1.245 63.415 62.100 0.117 0.000 1.140 135 T CB -0.368 68.601 68.868 0.169 0.000 0.864 135 T HN 0.549 nan 8.240 nan 0.000 0.455 136 A N 1.907 124.766 122.820 0.066 0.000 1.902 136 A HA -0.135 4.175 4.320 -0.016 0.000 0.217 136 A C 2.391 179.979 177.584 0.007 0.000 1.181 136 A CA 1.385 53.447 52.037 0.041 0.000 0.623 136 A CB -0.473 18.541 19.000 0.023 0.000 0.818 136 A HN 0.451 nan 8.150 nan 0.000 0.443 137 R N -0.689 119.811 120.500 0.001 0.000 2.081 137 R HA -0.072 4.258 4.340 -0.016 0.000 0.235 137 R C 2.000 178.277 176.300 -0.039 0.000 1.131 137 R CA 1.401 57.487 56.100 -0.024 0.000 0.960 137 R CB -0.647 29.643 30.300 -0.017 0.000 0.856 137 R HN 0.385 nan 8.270 nan 0.000 0.436 138 V N 1.323 121.235 119.914 -0.002 0.000 2.343 138 V HA -0.260 3.851 4.120 -0.016 0.000 0.247 138 V C 2.516 178.584 176.094 -0.044 0.000 1.051 138 V CA 1.974 64.287 62.300 0.022 0.000 1.036 138 V CB -0.767 31.089 31.823 0.055 0.000 0.654 138 V HN 0.410 nan 8.190 nan 0.000 0.451 139 A N -0.973 121.797 122.820 -0.083 0.000 1.865 139 A HA -0.320 3.990 4.320 -0.016 0.000 0.217 139 A C 2.266 179.804 177.584 -0.078 0.000 1.191 139 A CA 2.199 54.163 52.037 -0.122 0.000 0.623 139 A CB -0.626 18.355 19.000 -0.031 0.000 0.826 139 A HN 0.552 nan 8.150 nan 0.000 0.444 140 Q N -1.220 118.540 119.800 -0.066 0.000 2.124 140 Q HA -0.159 4.171 4.340 -0.016 0.000 0.202 140 Q C 1.987 177.909 176.000 -0.130 0.000 0.977 140 Q CA 1.512 57.272 55.803 -0.072 0.000 0.850 140 Q CB -0.162 28.538 28.738 -0.063 0.000 0.901 140 Q HN 0.534 nan 8.270 nan 0.000 0.429 141 L N -0.535 120.556 121.223 -0.220 0.000 2.109 141 L HA -0.125 4.205 4.340 -0.016 0.000 0.207 141 L C 0.703 177.225 176.870 -0.581 0.000 1.086 141 L CA 1.796 56.365 54.840 -0.451 0.000 0.760 141 L CB -0.190 41.478 42.059 -0.651 0.000 0.910 141 L HN 0.221 nan 8.230 nan 0.000 0.437 142 Y N -1.282 118.983 120.300 -0.058 0.000 2.641 142 Y HA 0.518 5.058 4.550 -0.016 0.000 0.248 142 Y C 1.154 177.019 175.900 -0.058 0.000 1.170 142 Y CA -0.374 57.695 58.100 -0.052 0.000 1.201 142 Y CB -0.308 38.119 38.460 -0.054 0.000 1.232 142 Y HN 0.040 nan 8.280 nan 0.000 0.537 143 G N -0.131 108.692 108.800 0.039 0.000 2.537 143 G HA2 0.435 4.386 3.960 -0.016 0.000 0.297 143 G HA3 0.435 4.386 3.960 -0.016 0.000 0.297 143 G C -0.529 174.401 174.900 0.051 0.000 1.310 143 G CA -0.524 44.595 45.100 0.031 0.000 1.027 143 G HN -0.052 nan 8.290 nan 0.000 0.505 144 E N 0.082 120.323 120.200 0.069 0.000 2.129 144 E HA 0.252 4.592 4.350 -0.016 0.000 0.268 144 E C -0.428 176.225 176.600 0.089 0.000 0.900 144 E CA -0.783 55.661 56.400 0.074 0.000 0.755 144 E CB 2.266 32.015 29.700 0.081 0.000 1.117 144 E HN 0.412 nan 8.360 nan 0.000 0.410 145 R N 3.310 123.855 120.500 0.075 0.000 2.347 145 R HA 0.138 4.468 4.340 -0.016 0.000 0.304 145 R C -0.495 175.867 176.300 0.103 0.000 1.072 145 R CA -0.371 55.783 56.100 0.090 0.000 0.980 145 R CB 0.213 30.550 30.300 0.061 0.000 0.986 145 R HN 0.280 nan 8.270 nan 0.000 0.448 146 L N 4.815 126.129 121.223 0.152 0.000 2.360 146 L HA 0.083 4.413 4.340 -0.016 0.000 0.276 146 L C 0.597 177.525 176.870 0.097 0.000 1.121 146 L CA 0.543 55.476 54.840 0.155 0.000 0.845 146 L CB 1.071 43.292 42.059 0.270 0.000 1.143 146 L HN 0.802 nan 8.230 nan 0.000 0.452 147 D N 1.700 122.122 120.400 0.038 0.000 2.178 147 D HA -0.161 4.470 4.640 -0.016 0.000 0.202 147 D C 1.331 177.580 176.300 -0.086 0.000 0.974 147 D CA 1.343 55.337 54.000 -0.010 0.000 0.841 147 D CB 0.193 40.983 40.800 -0.017 0.000 0.953 147 D HN 0.672 nan 8.370 nan 0.000 0.478 148 D N -0.866 119.424 120.400 -0.183 0.000 2.277 148 D HA -0.111 4.520 4.640 -0.016 0.000 0.208 148 D C 0.028 175.832 176.300 -0.827 0.000 0.962 148 D CA 0.490 54.174 54.000 -0.526 0.000 0.865 148 D CB -0.270 40.116 40.800 -0.689 0.000 0.939 148 D HN 0.144 nan 8.370 nan 0.000 0.510 149 F N -0.740 119.271 119.950 0.101 0.000 2.794 149 F HA 0.360 4.878 4.527 -0.016 0.000 0.353 149 F C -2.003 173.897 175.800 0.166 0.000 1.371 149 F CA -2.558 55.536 58.000 0.158 0.000 1.173 149 F CB 1.761 40.895 39.000 0.222 0.000 1.693 149 F HN -0.249 nan 8.300 nan 0.000 0.606 150 P HA -0.268 nan 4.420 nan 0.000 0.219 150 P C 1.340 178.704 177.300 0.106 0.000 1.151 150 P CA 1.787 64.959 63.100 0.120 0.000 0.850 150 P CB 0.237 31.979 31.700 0.069 0.000 0.784 151 E N -2.294 117.967 120.200 0.101 0.000 2.481 151 E HA -0.093 4.247 4.350 -0.016 0.000 0.195 151 E C -0.106 176.402 176.600 -0.153 0.000 1.047 151 E CA 0.519 56.887 56.400 -0.054 0.000 0.867 151 E CB -0.461 29.153 29.700 -0.143 0.000 0.858 151 E HN 0.344 nan 8.360 nan 0.000 0.513 152 Y N 0.922 121.287 120.300 0.108 0.000 2.341 152 Y HA 0.401 4.941 4.550 -0.016 0.000 0.337 152 Y C 0.247 176.205 175.900 0.097 0.000 1.014 152 Y CA -0.984 57.175 58.100 0.097 0.000 1.111 152 Y CB 1.589 40.116 38.460 0.112 0.000 1.194 152 Y HN -0.034 nan 8.280 nan 0.000 0.462 153 I N 3.580 124.292 120.570 0.238 0.000 2.474 153 I HA 0.409 4.569 4.170 -0.016 0.000 0.294 153 I C -0.818 175.416 176.117 0.195 0.000 1.005 153 I CA -0.644 60.757 61.300 0.169 0.000 1.113 153 I CB 0.993 39.049 38.000 0.094 0.000 1.289 153 I HN 0.610 nan 8.210 nan 0.000 0.436 154 C N 6.773 126.177 119.300 0.173 0.000 2.601 154 C HA 0.194 4.644 4.460 -0.016 0.000 0.409 154 C C 0.467 175.579 174.990 0.204 0.000 1.293 154 C CA -0.451 58.684 59.018 0.195 0.000 2.101 154 C CB -0.277 27.563 27.740 0.167 0.000 2.639 154 C HN 0.648 nan 8.230 nan 0.000 0.592 155 F N 4.407 124.436 119.950 0.132 0.000 2.602 155 F HA 0.206 4.724 4.527 -0.015 0.000 0.367 155 F C -1.665 174.238 175.800 0.172 0.000 1.126 155 F CA -1.148 56.936 58.000 0.139 0.000 1.321 155 F CB 0.200 39.278 39.000 0.130 0.000 1.094 155 F HN 0.470 nan 8.300 nan 0.000 0.594 156 P HA -0.008 nan 4.420 nan 0.000 0.260 156 P C -0.663 176.786 177.300 0.249 0.000 1.172 156 P CA 0.165 63.215 63.100 -0.084 0.000 0.760 156 P CB 0.171 31.741 31.700 -0.217 0.000 0.773 157 T N 1.856 116.518 114.554 0.179 0.000 2.813 157 T HA 0.191 4.531 4.350 -0.016 0.000 0.297 157 T C -1.823 172.880 174.700 0.006 0.000 1.036 157 T CA -1.538 60.639 62.100 0.128 0.000 1.044 157 T CB 0.382 69.275 68.868 0.042 0.000 0.993 157 T HN 0.138 nan 8.240 nan 0.000 0.535 158 P HA -0.073 nan 4.420 nan 0.000 0.217 158 P C 1.776 178.938 177.300 -0.231 0.000 1.150 158 P CA 0.782 63.528 63.100 -0.590 0.000 0.832 158 P CB 0.057 31.248 31.700 -0.848 0.000 0.787 159 Q N 0.015 119.719 119.800 -0.160 0.000 2.050 159 Q HA -0.208 4.122 4.340 -0.016 0.000 0.202 159 Q C 2.336 178.291 176.000 -0.075 0.000 0.980 159 Q CA 1.765 57.509 55.803 -0.098 0.000 0.840 159 Q CB -0.605 28.092 28.738 -0.068 0.000 0.898 159 Q HN -0.134 nan 8.270 nan 0.000 0.424 160 R N -0.669 119.798 120.500 -0.055 0.000 2.092 160 R HA -0.024 4.306 4.340 -0.016 0.000 0.231 160 R C 1.743 177.950 176.300 -0.156 0.000 1.119 160 R CA 1.117 57.187 56.100 -0.049 0.000 0.970 160 R CB -0.634 29.677 30.300 0.018 0.000 0.864 160 R HN 0.401 nan 8.270 nan 0.000 0.440 161 L N -0.193 120.949 121.223 -0.135 0.000 2.418 161 L HA 0.293 4.623 4.340 -0.016 0.000 0.218 161 L C 1.769 178.552 176.870 -0.144 0.000 1.125 161 L CA 1.399 56.115 54.840 -0.207 0.000 0.835 161 L CB -0.272 41.811 42.059 0.040 0.000 0.953 161 L HN 0.271 nan 8.230 nan 0.000 0.454 162 A N -1.013 121.749 122.820 -0.097 0.000 2.072 162 A HA 0.246 4.556 4.320 -0.016 0.000 0.216 162 A C 1.974 179.509 177.584 -0.081 0.000 1.156 162 A CA 0.882 52.874 52.037 -0.074 0.000 0.701 162 A CB -0.469 18.483 19.000 -0.079 0.000 0.816 162 A HN 0.325 nan 8.150 nan 0.000 0.458 163 A N -0.592 122.168 122.820 -0.100 0.000 2.462 163 A HA 0.672 4.982 4.320 -0.016 0.000 0.261 163 A C 0.896 178.425 177.584 -0.092 0.000 1.323 163 A CA 0.434 52.426 52.037 -0.074 0.000 0.913 163 A CB -0.827 18.142 19.000 -0.051 0.000 1.028 163 A HN 0.731 nan 8.150 nan 0.000 0.511 164 A N -0.009 122.711 122.820 -0.167 0.000 2.293 164 A HA 0.513 4.823 4.320 -0.016 0.000 0.302 164 A C -0.351 177.204 177.584 -0.048 0.000 1.119 164 A CA -0.395 51.527 52.037 -0.192 0.000 0.823 164 A CB 0.259 18.934 19.000 -0.541 0.000 1.097 164 A HN 0.353 nan 8.150 nan 0.000 0.491 165 D N 1.919 122.341 120.400 0.037 0.000 2.336 165 D HA 0.347 4.977 4.640 -0.016 0.000 0.249 165 D C -1.745 174.588 176.300 0.054 0.000 1.213 165 D CA -1.508 52.521 54.000 0.048 0.000 0.870 165 D CB 0.928 41.769 40.800 0.067 0.000 1.076 165 D HN 0.128 nan 8.370 nan 0.000 0.483 166 P HA -0.213 nan 4.420 nan 0.000 0.218 166 P C 0.888 178.216 177.300 0.046 0.000 1.147 166 P CA 1.048 64.170 63.100 0.037 0.000 0.827 166 P CB 0.264 31.980 31.700 0.027 0.000 0.778 167 Q N -1.111 118.716 119.800 0.045 0.000 2.204 167 Q HA 0.129 4.459 4.340 -0.016 0.000 0.198 167 Q C 2.169 178.201 176.000 0.054 0.000 0.946 167 Q CA 1.321 57.149 55.803 0.041 0.000 0.859 167 Q CB -1.178 27.579 28.738 0.031 0.000 0.946 167 Q HN 0.100 nan 8.270 nan 0.000 0.474 168 A N -0.302 122.565 122.820 0.078 0.000 2.019 168 A HA -0.131 4.179 4.320 -0.016 0.000 0.219 168 A C 1.679 179.327 177.584 0.106 0.000 1.164 168 A CA 1.148 53.240 52.037 0.091 0.000 0.644 168 A CB -0.379 18.708 19.000 0.144 0.000 0.805 168 A HN 0.344 nan 8.150 nan 0.000 0.449 169 L N -0.408 120.893 121.223 0.130 0.000 2.102 169 L HA -0.001 4.329 4.340 -0.016 0.000 0.202 169 L C 2.341 179.254 176.870 0.072 0.000 1.076 169 L CA 2.086 57.004 54.840 0.128 0.000 0.761 169 L CB -0.634 41.502 42.059 0.127 0.000 0.921 169 L HN 0.459 nan 8.230 nan 0.000 0.444 170 K N 0.288 120.721 120.400 0.055 0.000 2.113 170 K HA -0.203 4.107 4.320 -0.016 0.000 0.208 170 K C 1.878 178.494 176.600 0.026 0.000 1.047 170 K CA 1.479 57.787 56.287 0.035 0.000 0.928 170 K CB -0.134 32.382 32.500 0.028 0.000 0.716 170 K HN 0.272 nan 8.250 nan 0.000 0.446 171 A N 0.473 123.309 122.820 0.027 0.000 2.225 171 A HA -0.058 4.252 4.320 -0.016 0.000 0.215 171 A C 1.615 179.203 177.584 0.008 0.000 1.164 171 A CA 0.867 52.912 52.037 0.014 0.000 0.710 171 A CB -0.191 18.816 19.000 0.012 0.000 0.780 171 A HN 0.271 nan 8.150 nan 0.000 0.473 172 L N -1.826 119.407 121.223 0.016 0.000 2.529 172 L HA 0.296 4.626 4.340 -0.016 0.000 0.223 172 L C 1.472 178.346 176.870 0.007 0.000 1.113 172 L CA 1.171 56.016 54.840 0.009 0.000 0.861 172 L CB -0.062 42.009 42.059 0.020 0.000 1.012 172 L HN 0.554 nan 8.230 nan 0.000 0.461 173 G N -0.101 108.704 108.800 0.009 0.000 2.245 173 G HA2 -0.062 3.888 3.960 -0.016 0.000 0.116 173 G HA3 -0.062 3.888 3.960 -0.016 0.000 0.116 173 G C -0.070 174.833 174.900 0.005 0.000 1.054 173 G CA 0.041 45.142 45.100 0.002 0.000 0.728 173 G HN 0.198 nan 8.290 nan 0.000 0.483 174 M N -1.984 117.623 119.600 0.012 0.000 2.531 174 M HA 0.782 5.252 4.480 -0.016 0.000 0.286 174 M C -3.153 173.156 176.300 0.014 0.000 1.232 174 M CA -2.206 53.102 55.300 0.014 0.000 0.877 174 M CB 1.646 34.263 32.600 0.027 0.000 1.726 174 M HN -0.117 nan 8.290 nan 0.000 0.463 175 P HA 0.018 nan 4.420 nan 0.000 0.272 175 P C 0.358 177.667 177.300 0.016 0.000 1.248 175 P CA -0.474 62.631 63.100 0.008 0.000 0.799 175 P CB 0.477 32.179 31.700 0.003 0.000 0.997 176 L N 1.123 122.355 121.223 0.014 0.000 2.109 176 L HA -0.055 4.275 4.340 -0.016 0.000 0.207 176 L C 1.822 178.705 176.870 0.021 0.000 1.086 176 L CA 1.892 56.743 54.840 0.018 0.000 0.760 176 L CB -0.874 41.193 42.059 0.013 0.000 0.910 176 L HN 0.205 nan 8.230 nan 0.000 0.437 177 K N -0.954 119.456 120.400 0.017 0.000 2.217 177 K HA -0.157 4.154 4.320 -0.016 0.000 0.202 177 K C 2.219 178.838 176.600 0.031 0.000 1.051 177 K CA 0.834 57.133 56.287 0.020 0.000 0.952 177 K CB 0.044 32.552 32.500 0.013 0.000 0.736 177 K HN 0.112 nan 8.250 nan 0.000 0.453 178 R N 0.998 121.517 120.500 0.032 0.000 2.075 178 R HA -0.053 4.277 4.340 -0.016 0.000 0.232 178 R C 1.937 178.269 176.300 0.054 0.000 1.126 178 R CA 1.581 57.707 56.100 0.043 0.000 0.963 178 R CB -0.388 29.933 30.300 0.035 0.000 0.858 178 R HN 0.166 nan 8.270 nan 0.000 0.435 179 A N 0.340 123.189 122.820 0.048 0.000 1.968 179 A HA -0.105 4.205 4.320 -0.016 0.000 0.217 179 A C 1.795 179.413 177.584 0.055 0.000 1.169 179 A CA 1.457 53.526 52.037 0.053 0.000 0.638 179 A CB -0.336 18.693 19.000 0.049 0.000 0.812 179 A HN 0.490 nan 8.150 nan 0.000 0.446 180 E N -0.155 120.076 120.200 0.052 0.000 2.216 180 E HA 0.022 4.362 4.350 -0.016 0.000 0.192 180 E C 2.187 178.842 176.600 0.093 0.000 0.988 180 E CA 0.622 57.057 56.400 0.058 0.000 0.834 180 E CB -0.211 29.512 29.700 0.038 0.000 0.772 180 E HN 0.609 nan 8.360 nan 0.000 0.479 181 A N 1.304 124.177 122.820 0.089 0.000 1.930 181 A HA -0.126 4.185 4.320 -0.016 0.000 0.217 181 A C 2.151 179.831 177.584 0.161 0.000 1.175 181 A CA 0.907 53.017 52.037 0.123 0.000 0.627 181 A CB -0.431 18.626 19.000 0.096 0.000 0.815 181 A HN 0.124 nan 8.150 nan 0.000 0.443 182 L N -0.744 120.552 121.223 0.121 0.000 2.044 182 L HA -0.097 4.234 4.340 -0.016 0.000 0.205 182 L C 2.438 179.391 176.870 0.140 0.000 1.075 182 L CA 1.118 56.031 54.840 0.121 0.000 0.747 182 L CB -0.458 41.652 42.059 0.086 0.000 0.903 182 L HN 0.354 nan 8.230 nan 0.000 0.435 183 I N -0.754 119.876 120.570 0.100 0.000 2.361 183 I HA -0.327 3.833 4.170 -0.016 0.000 0.251 183 I C 2.540 178.705 176.117 0.080 0.000 1.133 183 I CA 1.226 62.566 61.300 0.067 0.000 1.413 183 I CB -0.365 37.655 38.000 0.034 0.000 1.073 183 I HN 0.327 nan 8.210 nan 0.000 0.424 184 H N 0.995 120.090 119.070 0.041 0.000 2.363 184 H HA -0.111 4.434 4.556 -0.017 0.000 0.301 184 H C 2.171 177.538 175.328 0.065 0.000 1.074 184 H CA 1.407 57.461 56.048 0.010 0.000 1.354 184 H CB 0.003 29.754 29.762 -0.019 0.000 1.397 184 H HN 0.146 nan 8.280 nan 0.000 0.516 185 L N 0.094 121.420 121.223 0.173 0.000 2.042 185 L HA -0.172 4.158 4.340 -0.016 0.000 0.210 185 L C 2.365 179.389 176.870 0.256 0.000 1.076 185 L CA 1.722 56.717 54.840 0.257 0.000 0.749 185 L CB -1.071 41.154 42.059 0.277 0.000 0.893 185 L HN 0.532 nan 8.230 nan 0.000 0.432 186 A N -0.020 122.958 122.820 0.264 0.000 1.902 186 A HA -0.266 4.044 4.320 -0.016 0.000 0.217 186 A C 1.870 179.401 177.584 -0.087 0.000 1.181 186 A CA 2.096 54.208 52.037 0.125 0.000 0.623 186 A CB -0.786 18.287 19.000 0.122 0.000 0.818 186 A HN 0.598 nan 8.150 nan 0.000 0.443 187 N N 0.010 118.641 118.700 -0.114 0.000 2.309 187 N HA 0.014 4.744 4.740 -0.016 0.000 0.182 187 N C 1.810 177.220 175.510 -0.166 0.000 1.018 187 N CA 1.063 54.021 53.050 -0.154 0.000 0.876 187 N CB -0.230 38.151 38.487 -0.176 0.000 0.972 187 N HN 0.503 nan 8.380 nan 0.000 0.434 188 A N 0.977 123.684 122.820 -0.189 0.000 1.877 188 A HA 0.002 4.312 4.320 -0.016 0.000 0.216 188 A C 2.303 179.894 177.584 0.012 0.000 1.186 188 A CA 1.696 53.684 52.037 -0.083 0.000 0.620 188 A CB -1.010 18.034 19.000 0.073 0.000 0.822 188 A HN 0.319 nan 8.150 nan 0.000 0.443 189 A N -0.841 121.983 122.820 0.007 0.000 1.902 189 A HA -0.018 4.292 4.320 -0.016 0.000 0.217 189 A C 2.057 179.582 177.584 -0.099 0.000 1.181 189 A CA 1.708 53.721 52.037 -0.039 0.000 0.623 189 A CB -0.577 18.294 19.000 -0.216 0.000 0.818 189 A HN 0.419 nan 8.150 nan 0.000 0.443 190 L N 0.320 121.457 121.223 -0.145 0.000 2.042 190 L HA -0.158 4.172 4.340 -0.016 0.000 0.210 190 L C 2.294 179.125 176.870 -0.066 0.000 1.076 190 L CA 2.540 57.309 54.840 -0.118 0.000 0.749 190 L CB -0.702 41.284 42.059 -0.123 0.000 0.893 190 L HN 0.749 nan 8.230 nan 0.000 0.432 191 E N -1.478 118.690 120.200 -0.054 0.000 2.479 191 E HA 0.252 4.592 4.350 -0.016 0.000 0.193 191 E C 1.189 177.788 176.600 -0.002 0.000 1.049 191 E CA 0.631 57.013 56.400 -0.030 0.000 0.870 191 E CB -0.200 29.478 29.700 -0.037 0.000 0.944 191 E HN 0.253 nan 8.360 nan 0.000 0.492 192 G N -0.170 108.637 108.800 0.012 0.000 2.137 192 G HA2 -0.289 3.661 3.960 -0.016 0.000 0.237 192 G HA3 -0.289 3.661 3.960 -0.016 0.000 0.237 192 G C 0.850 175.798 174.900 0.080 0.000 1.002 192 G CA 0.497 45.623 45.100 0.044 0.000 0.702 192 G HN 0.316 nan 8.290 nan 0.000 0.515 193 T N -0.489 114.126 114.554 0.102 0.000 3.054 193 T HA 0.207 4.547 4.350 -0.016 0.000 0.259 193 T C 1.021 175.876 174.700 0.258 0.000 1.092 193 T CA 0.858 63.059 62.100 0.168 0.000 1.121 193 T CB 0.139 69.107 68.868 0.167 0.000 0.912 193 T HN 0.418 nan 8.240 nan 0.000 0.489 194 L N 3.611 124.986 121.223 0.253 0.000 2.315 194 L HA 0.372 4.702 4.340 -0.016 0.000 0.283 194 L C -2.644 174.409 176.870 0.305 0.000 1.089 194 L CA -2.435 52.565 54.840 0.267 0.000 0.833 194 L CB 0.431 42.640 42.059 0.251 0.000 1.170 194 L HN -0.173 nan 8.230 nan 0.000 0.442 195 P HA 0.116 nan 4.420 nan 0.000 0.266 195 P C 0.250 177.870 177.300 0.533 0.000 1.215 195 P CA -0.025 63.294 63.100 0.364 0.000 0.763 195 P CB 0.566 32.424 31.700 0.263 0.000 0.806 196 M N 0.565 120.345 119.600 0.300 0.000 2.514 196 M HA 0.077 4.547 4.480 -0.016 0.000 0.258 196 M C 0.883 177.313 176.300 0.217 0.000 1.119 196 M CA 0.917 56.388 55.300 0.285 0.000 1.111 196 M CB -0.555 32.153 32.600 0.180 0.000 1.390 196 M HN 0.270 nan 8.290 nan 0.000 0.475 197 T N -0.008 114.590 114.554 0.074 0.000 2.906 197 T HA 0.520 4.860 4.350 -0.016 0.000 0.295 197 T C -0.663 173.812 174.700 -0.374 0.000 1.075 197 T CA -0.695 61.376 62.100 -0.048 0.000 1.005 197 T CB 1.782 70.622 68.868 -0.047 0.000 1.136 197 T HN 0.148 nan 8.240 nan 0.000 0.498 198 I N 5.713 126.050 120.570 -0.388 0.000 2.741 198 I HA 0.199 4.360 4.170 -0.016 0.000 0.288 198 I C -1.616 174.159 176.117 -0.570 0.000 1.192 198 I CA -1.251 59.665 61.300 -0.640 0.000 1.426 198 I CB 0.814 38.665 38.000 -0.249 0.000 1.367 198 I HN 0.515 nan 8.210 nan 0.000 0.563 199 P HA 0.161 nan 4.420 nan 0.000 0.276 199 P C 0.401 177.529 177.300 -0.288 0.000 1.252 199 P CA -0.409 62.408 63.100 -0.472 0.000 0.802 199 P CB 0.999 32.374 31.700 -0.540 0.000 1.035 200 G N 0.251 108.941 108.800 -0.183 0.000 2.422 200 G HA2 -0.130 3.820 3.960 -0.016 0.000 0.218 200 G HA3 -0.130 3.820 3.960 -0.016 0.000 0.218 200 G C 0.437 175.276 174.900 -0.101 0.000 1.140 200 G CA 0.510 45.538 45.100 -0.120 0.000 0.775 200 G HN 0.572 nan 8.290 nan 0.000 0.545 201 D N 0.488 120.826 120.400 -0.103 0.000 2.458 201 D HA 0.323 4.953 4.640 -0.016 0.000 0.258 201 D C 1.504 177.771 176.300 -0.055 0.000 1.134 201 D CA -0.413 53.550 54.000 -0.062 0.000 0.915 201 D CB 1.483 42.260 40.800 -0.038 0.000 1.028 201 D HN -0.044 nan 8.370 nan 0.000 0.508 202 V N 3.226 123.117 119.914 -0.038 0.000 2.407 202 V HA -0.212 3.898 4.120 -0.016 0.000 0.248 202 V C 2.251 178.415 176.094 0.117 0.000 1.055 202 V CA 1.347 63.674 62.300 0.044 0.000 1.049 202 V CB -0.190 31.684 31.823 0.085 0.000 0.662 202 V HN 0.459 nan 8.190 nan 0.000 0.455 203 E N 0.114 120.353 120.200 0.065 0.000 2.038 203 E HA -0.276 4.064 4.350 -0.016 0.000 0.195 203 E C 2.186 178.830 176.600 0.073 0.000 1.000 203 E CA 1.703 58.142 56.400 0.066 0.000 0.803 203 E CB -0.462 29.259 29.700 0.035 0.000 0.750 203 E HN 0.617 nan 8.360 nan 0.000 0.448 204 Q N 0.892 120.723 119.800 0.052 0.000 2.050 204 Q HA -0.030 4.300 4.340 -0.016 0.000 0.202 204 Q C 2.047 178.098 176.000 0.085 0.000 0.980 204 Q CA 2.091 57.926 55.803 0.054 0.000 0.840 204 Q CB -0.637 28.119 28.738 0.029 0.000 0.898 204 Q HN 0.214 nan 8.270 nan 0.000 0.424 205 A N 0.257 123.134 122.820 0.095 0.000 1.917 205 A HA -0.228 4.082 4.320 -0.016 0.000 0.219 205 A C 2.180 179.923 177.584 0.265 0.000 1.182 205 A CA 2.016 54.156 52.037 0.171 0.000 0.633 205 A CB -0.657 18.401 19.000 0.096 0.000 0.819 205 A HN 0.535 nan 8.150 nan 0.000 0.448 206 M N -1.283 118.473 119.600 0.261 0.000 2.175 206 M HA -0.140 4.330 4.480 -0.016 0.000 0.264 206 M C 2.265 178.615 176.300 0.084 0.000 1.063 206 M CA 1.902 57.302 55.300 0.167 0.000 1.119 206 M CB -0.320 32.366 32.600 0.144 0.000 1.377 206 M HN 0.496 nan 8.290 nan 0.000 0.415 207 K N 0.110 120.564 120.400 0.090 0.000 2.032 207 K HA -0.147 4.163 4.320 -0.016 0.000 0.209 207 K C 1.767 178.416 176.600 0.082 0.000 1.048 207 K CA 1.943 58.275 56.287 0.074 0.000 0.927 207 K CB -0.055 32.486 32.500 0.069 0.000 0.712 207 K HN 0.209 nan 8.250 nan 0.000 0.441 208 T N 1.992 116.606 114.554 0.099 0.000 2.746 208 T HA -0.117 4.224 4.350 -0.016 0.000 0.267 208 T C 1.614 176.390 174.700 0.126 0.000 1.039 208 T CA 0.938 63.122 62.100 0.140 0.000 1.142 208 T CB -0.092 68.873 68.868 0.161 0.000 0.866 208 T HN 0.085 nan 8.240 nan 0.000 0.444 209 L N 1.453 122.637 121.223 -0.065 0.000 2.079 209 L HA -0.112 4.218 4.340 -0.016 0.000 0.210 209 L C 2.499 179.281 176.870 -0.146 0.000 1.081 209 L CA 1.768 56.352 54.840 -0.427 0.000 0.752 209 L CB -1.335 40.471 42.059 -0.420 0.000 0.896 209 L HN 0.445 nan 8.230 nan 0.000 0.433 210 Q N -1.092 118.707 119.800 -0.001 0.000 2.439 210 Q HA -0.155 4.175 4.340 -0.016 0.000 0.211 210 Q C 1.867 177.943 176.000 0.126 0.000 0.978 210 Q CA 1.650 57.488 55.803 0.059 0.000 0.897 210 Q CB -0.120 28.652 28.738 0.058 0.000 0.956 210 Q HN 0.679 nan 8.270 nan 0.000 0.483 211 T N -2.276 112.401 114.554 0.204 0.000 3.055 211 T HA -0.012 4.328 4.350 -0.016 0.000 0.265 211 T C 0.416 175.246 174.700 0.216 0.000 1.111 211 T CA -0.126 62.090 62.100 0.192 0.000 1.118 211 T CB -0.104 68.878 68.868 0.190 0.000 0.909 211 T HN -0.091 nan 8.240 nan 0.000 0.501 212 F N 4.059 123.996 119.950 -0.023 0.000 2.529 212 F HA 0.328 4.846 4.527 -0.015 0.000 0.365 212 F C -1.832 173.876 175.800 -0.152 0.000 1.102 212 F CA -2.938 55.010 58.000 -0.087 0.000 1.271 212 F CB 0.166 39.195 39.000 0.049 0.000 1.120 212 F HN 0.044 nan 8.300 nan 0.000 0.579 213 P HA 0.176 nan 4.420 nan 0.000 0.271 213 P C 0.572 177.878 177.300 0.010 0.000 1.226 213 P CA 0.511 63.541 63.100 -0.116 0.000 0.765 213 P CB 1.086 32.647 31.700 -0.231 0.000 0.835 214 G N 3.109 111.931 108.800 0.036 0.000 2.175 214 G HA2 -0.213 3.737 3.960 -0.016 0.000 0.244 214 G HA3 -0.213 3.737 3.960 -0.016 0.000 0.244 214 G C 0.019 174.973 174.900 0.090 0.000 0.982 214 G CA -0.285 44.853 45.100 0.063 0.000 0.641 214 G HN 0.531 nan 8.290 nan 0.000 0.527 215 I N 1.819 122.448 120.570 0.097 0.000 2.382 215 I HA 0.569 4.729 4.170 -0.016 0.000 0.285 215 I C 1.025 177.193 176.117 0.084 0.000 1.007 215 I CA -0.238 61.113 61.300 0.086 0.000 1.142 215 I CB 1.322 39.347 38.000 0.043 0.000 1.289 215 I HN 0.163 nan 8.210 nan 0.000 0.453 216 G N 4.362 113.230 108.800 0.113 0.000 2.795 216 G HA2 0.307 4.257 3.960 -0.016 0.000 0.267 216 G HA3 0.307 4.257 3.960 -0.016 0.000 0.267 216 G C 0.624 175.599 174.900 0.125 0.000 1.362 216 G CA -0.498 44.672 45.100 0.117 0.000 1.048 216 G HN 0.621 nan 8.290 nan 0.000 0.547 217 R N -1.572 119.008 120.500 0.134 0.000 2.096 217 R HA -0.096 4.234 4.340 -0.016 0.000 0.235 217 R C 2.082 178.477 176.300 0.159 0.000 1.127 217 R CA 1.651 57.824 56.100 0.123 0.000 0.968 217 R CB -0.271 30.101 30.300 0.119 0.000 0.861 217 R HN 0.657 nan 8.270 nan 0.000 0.440 218 W N 0.728 122.059 121.300 0.051 0.000 2.380 218 W HA -0.126 4.526 4.660 -0.013 0.000 0.317 218 W C 1.939 178.514 176.519 0.093 0.000 1.196 218 W CA 2.035 59.420 57.345 0.067 0.000 1.307 218 W CB -0.633 28.861 29.460 0.057 0.000 1.157 218 W HN -0.080 nan 8.180 nan 0.000 0.483 219 T N 0.883 115.609 114.554 0.287 0.000 2.720 219 T HA -0.251 4.089 4.350 -0.016 0.000 0.268 219 T C 1.880 176.529 174.700 -0.085 0.000 1.037 219 T CA 2.106 64.242 62.100 0.059 0.000 1.144 219 T CB -0.940 68.066 68.868 0.229 0.000 0.864 219 T HN 0.296 nan 8.240 nan 0.000 0.444 220 A N 1.953 124.738 122.820 -0.058 0.000 1.902 220 A HA -0.149 4.162 4.320 -0.016 0.000 0.217 220 A C 2.175 179.698 177.584 -0.101 0.000 1.181 220 A CA 1.789 53.767 52.037 -0.099 0.000 0.623 220 A CB -0.780 18.183 19.000 -0.062 0.000 0.818 220 A HN 0.631 nan 8.150 nan 0.000 0.443 221 N N -1.913 116.718 118.700 -0.116 0.000 2.106 221 N HA -0.186 4.544 4.740 -0.016 0.000 0.188 221 N C 1.794 177.180 175.510 -0.207 0.000 1.029 221 N CA 1.540 54.510 53.050 -0.133 0.000 0.848 221 N CB -0.321 38.095 38.487 -0.118 0.000 1.007 221 N HN 0.584 nan 8.380 nan 0.000 0.423 222 Y N 1.004 121.010 120.300 -0.490 0.000 2.333 222 Y HA -0.187 4.353 4.550 -0.016 0.000 0.290 222 Y C 1.974 177.673 175.900 -0.334 0.000 1.144 222 Y CA 1.021 58.829 58.100 -0.486 0.000 1.228 222 Y CB -0.381 37.582 38.460 -0.830 0.000 0.985 222 Y HN 0.048 nan 8.280 nan 0.000 0.542 223 F N 0.149 119.812 119.950 -0.478 0.000 2.163 223 F HA -0.022 4.495 4.527 -0.016 0.000 0.297 223 F C 2.269 177.629 175.800 -0.733 0.000 1.094 223 F CA 1.338 58.979 58.000 -0.599 0.000 1.290 223 F CB -0.771 37.888 39.000 -0.568 0.000 1.017 223 F HN 0.019 nan 8.300 nan 0.000 0.483 224 A N 0.504 122.931 122.820 -0.655 0.000 1.873 224 A HA -0.139 4.171 4.320 -0.016 0.000 0.215 224 A C 2.116 179.483 177.584 -0.361 0.000 1.186 224 A CA 1.641 53.354 52.037 -0.540 0.000 0.616 224 A CB -1.302 17.657 19.000 -0.068 0.000 0.823 224 A HN 0.487 nan 8.150 nan 0.000 0.442 225 L N -0.350 120.661 121.223 -0.352 0.000 1.989 225 L HA -0.176 4.154 4.340 -0.016 0.000 0.211 225 L C 2.473 179.103 176.870 -0.399 0.000 1.071 225 L CA 2.234 56.880 54.840 -0.323 0.000 0.749 225 L CB -0.367 41.510 42.059 -0.303 0.000 0.890 225 L HN 0.354 nan 8.230 nan 0.000 0.431 226 R N -1.605 118.552 120.500 -0.572 0.000 2.146 226 R HA 0.157 4.488 4.340 -0.016 0.000 0.206 226 R C 2.104 178.086 176.300 -0.531 0.000 1.049 226 R CA 0.720 56.499 56.100 -0.535 0.000 1.029 226 R CB -0.576 29.347 30.300 -0.628 0.000 0.949 226 R HN 0.507 nan 8.270 nan 0.000 0.471 227 G N -0.142 108.178 108.800 -0.801 0.000 2.464 227 G HA2 -0.163 3.787 3.960 -0.016 0.000 0.217 227 G HA3 -0.163 3.787 3.960 -0.016 0.000 0.217 227 G C 0.634 175.205 174.900 -0.548 0.000 1.138 227 G CA 0.171 44.752 45.100 -0.866 0.000 0.793 227 G HN 0.257 nan 8.290 nan 0.000 0.539 228 W N -0.680 120.286 121.300 -0.557 0.000 2.975 228 W HA 0.337 4.990 4.660 -0.010 0.000 0.316 228 W C 0.835 177.206 176.519 -0.247 0.000 1.131 228 W CA -0.478 56.666 57.345 -0.336 0.000 1.624 228 W CB -0.049 29.245 29.460 -0.276 0.000 1.038 228 W HN 0.245 nan 8.180 nan 0.000 0.571 229 Q N -0.788 118.957 119.800 -0.092 0.000 2.494 229 Q HA -0.160 4.170 4.340 -0.016 0.000 0.272 229 Q C 0.288 176.249 176.000 -0.065 0.000 1.145 229 Q CA 0.954 56.685 55.803 -0.121 0.000 0.943 229 Q CB -2.151 26.530 28.738 -0.095 0.000 1.338 229 Q HN 0.136 nan 8.270 nan 0.000 0.492 230 A N 0.536 123.344 122.820 -0.019 0.000 2.511 230 A HA 0.249 4.560 4.320 -0.016 0.000 0.242 230 A C 0.954 178.511 177.584 -0.044 0.000 1.069 230 A CA 0.100 52.148 52.037 0.018 0.000 0.763 230 A CB 0.425 19.477 19.000 0.088 0.000 1.001 230 A HN 0.170 nan 8.150 nan 0.000 0.498 231 K N 1.096 121.504 120.400 0.012 0.000 2.374 231 K HA 0.073 4.383 4.320 -0.016 0.000 0.196 231 K C -0.264 176.394 176.600 0.096 0.000 1.023 231 K CA 0.477 56.786 56.287 0.037 0.000 1.103 231 K CB 0.393 33.086 32.500 0.321 0.000 0.848 231 K HN 0.724 nan 8.250 nan 0.000 0.528 232 D N 1.037 121.463 120.400 0.044 0.000 2.895 232 D HA 0.038 4.668 4.640 -0.016 0.000 0.350 232 D C -0.787 175.552 176.300 0.065 0.000 1.389 232 D CA -0.323 53.709 54.000 0.053 0.000 0.812 232 D CB 0.395 41.173 40.800 -0.037 0.000 1.164 232 D HN -0.100 nan 8.370 nan 0.000 0.455 233 V N -1.997 117.953 119.914 0.059 0.000 2.769 233 V HA 0.778 4.888 4.120 -0.016 0.000 0.312 233 V C -0.710 175.465 176.094 0.135 0.000 1.058 233 V CA -0.766 61.577 62.300 0.072 0.000 0.952 233 V CB 1.828 33.657 31.823 0.009 0.000 1.019 233 V HN -0.025 nan 8.190 nan 0.000 0.445 234 F N 2.263 122.189 119.950 -0.040 0.000 2.631 234 F HA 0.727 5.244 4.527 -0.018 0.000 0.328 234 F C -0.288 175.470 175.800 -0.071 0.000 1.067 234 F CA -1.230 56.739 58.000 -0.052 0.000 0.969 234 F CB 2.317 41.330 39.000 0.022 0.000 1.332 234 F HN 0.495 nan 8.300 nan 0.000 0.490 235 L N 5.386 126.349 121.223 -0.435 0.000 2.784 235 L HA 0.259 4.589 4.340 -0.016 0.000 0.241 235 L C -1.722 175.151 176.870 0.004 0.000 1.352 235 L CA -1.297 53.425 54.840 -0.196 0.000 0.911 235 L CB 0.558 42.439 42.059 -0.296 0.000 1.227 235 L HN 0.435 nan 8.230 nan 0.000 0.501 236 P HA -0.209 nan 4.420 nan 0.000 0.217 236 P C 0.410 177.816 177.300 0.178 0.000 1.148 236 P CA 1.372 64.589 63.100 0.195 0.000 0.828 236 P CB 0.313 32.113 31.700 0.167 0.000 0.783 237 D N -0.197 120.339 120.400 0.226 0.000 2.324 237 D HA 0.000 4.630 4.640 -0.016 0.000 0.235 237 D C 0.254 176.733 176.300 0.298 0.000 1.095 237 D CA 0.381 54.530 54.000 0.247 0.000 0.871 237 D CB -0.500 40.465 40.800 0.275 0.000 0.906 237 D HN 0.318 nan 8.370 nan 0.000 0.522 238 D N -0.331 120.282 120.400 0.357 0.000 2.308 238 D HA -0.065 4.565 4.640 -0.016 0.000 0.251 238 D C 1.228 177.686 176.300 0.263 0.000 1.127 238 D CA -0.440 53.801 54.000 0.402 0.000 0.876 238 D CB 0.864 41.990 40.800 0.544 0.000 1.176 238 D HN -0.109 nan 8.370 nan 0.000 0.446 239 Y N 4.058 124.395 120.300 0.062 0.000 2.069 239 Y HA -0.260 4.280 4.550 -0.017 0.000 0.278 239 Y C 1.572 177.537 175.900 0.108 0.000 1.175 239 Y CA 1.772 59.892 58.100 0.032 0.000 1.134 239 Y CB -0.365 38.061 38.460 -0.056 0.000 0.965 239 Y HN 0.588 nan 8.280 nan 0.000 0.498 240 L N -0.599 120.671 121.223 0.079 0.000 2.046 240 L HA -0.232 4.098 4.340 -0.016 0.000 0.208 240 L C 2.272 179.222 176.870 0.134 0.000 1.077 240 L CA 1.106 55.963 54.840 0.028 0.000 0.747 240 L CB -0.451 41.710 42.059 0.171 0.000 0.896 240 L HN 0.340 nan 8.230 nan 0.000 0.432 241 I N 0.125 120.856 120.570 0.267 0.000 2.286 241 I HA -0.285 3.875 4.170 -0.016 0.000 0.248 241 I C 2.401 178.716 176.117 0.331 0.000 1.115 241 I CA 1.429 62.904 61.300 0.292 0.000 1.392 241 I CB -0.888 37.237 38.000 0.209 0.000 1.065 241 I HN 0.304 nan 8.210 nan 0.000 0.418 242 K N 0.260 120.766 120.400 0.176 0.000 2.283 242 K HA -0.158 4.152 4.320 -0.016 0.000 0.202 242 K C 1.925 178.578 176.600 0.089 0.000 1.048 242 K CA 0.911 57.283 56.287 0.142 0.000 0.948 242 K CB -0.030 32.508 32.500 0.064 0.000 0.742 242 K HN 0.508 nan 8.250 nan 0.000 0.458 243 Q N -0.127 119.660 119.800 -0.022 0.000 2.269 243 Q HA 0.029 4.359 4.340 -0.016 0.000 0.201 243 Q C 1.889 177.914 176.000 0.041 0.000 0.946 243 Q CA 0.402 56.174 55.803 -0.052 0.000 0.877 243 Q CB 0.259 28.887 28.738 -0.185 0.000 0.963 243 Q HN 0.139 nan 8.270 nan 0.000 0.472 244 R N -0.080 120.483 120.500 0.106 0.000 2.189 244 R HA 0.009 4.339 4.340 -0.016 0.000 0.218 244 R C 0.093 176.369 176.300 -0.040 0.000 1.074 244 R CA 0.702 56.855 56.100 0.089 0.000 0.991 244 R CB 0.150 30.498 30.300 0.080 0.000 0.883 244 R HN 0.141 nan 8.270 nan 0.000 0.457 245 F N 1.554 121.615 119.950 0.185 0.000 2.371 245 F HA 0.352 4.869 4.527 -0.017 0.000 0.343 245 F C -2.108 173.725 175.800 0.056 0.000 1.150 245 F CA -2.778 55.298 58.000 0.126 0.000 1.220 245 F CB 1.137 40.215 39.000 0.130 0.000 1.475 245 F HN -0.269 nan 8.300 nan 0.000 0.521 246 P HA 0.075 nan 4.420 nan 0.000 0.261 246 P C 0.710 178.062 177.300 0.086 0.000 1.183 246 P CA 0.623 63.770 63.100 0.079 0.000 0.761 246 P CB 0.620 32.336 31.700 0.026 0.000 0.785 247 G N 2.830 111.673 108.800 0.073 0.000 2.371 247 G HA2 -0.272 3.679 3.960 -0.016 0.000 0.299 247 G HA3 -0.272 3.679 3.960 -0.016 0.000 0.299 247 G C -0.177 174.767 174.900 0.073 0.000 1.014 247 G CA -0.033 45.104 45.100 0.063 0.000 1.097 247 G HN 0.453 nan 8.290 nan 0.000 0.512 248 M N 0.173 119.829 119.600 0.093 0.000 2.518 248 M HA 0.458 4.928 4.480 -0.016 0.000 0.300 248 M C 0.593 176.928 176.300 0.058 0.000 1.175 248 M CA -0.620 54.727 55.300 0.080 0.000 0.890 248 M CB 2.439 35.105 32.600 0.109 0.000 1.710 248 M HN 0.346 nan 8.290 nan 0.000 0.453 249 T N -1.512 113.064 114.554 0.036 0.000 2.918 249 T HA 0.405 4.746 4.350 -0.016 0.000 0.283 249 T C -2.291 172.418 174.700 0.016 0.000 1.001 249 T CA -1.735 60.383 62.100 0.031 0.000 1.041 249 T CB 1.005 69.889 68.868 0.027 0.000 1.028 249 T HN 0.326 nan 8.240 nan 0.000 0.511 250 P HA -0.211 nan 4.420 nan 0.000 0.217 250 P C 1.674 178.976 177.300 0.004 0.000 1.158 250 P CA 1.982 65.100 63.100 0.030 0.000 0.887 250 P CB -0.279 31.453 31.700 0.054 0.000 0.792 251 A N -0.827 121.997 122.820 0.006 0.000 1.933 251 A HA -0.264 4.046 4.320 -0.016 0.000 0.218 251 A C 2.221 179.790 177.584 -0.025 0.000 1.175 251 A CA 1.641 53.674 52.037 -0.006 0.000 0.628 251 A CB -1.149 17.852 19.000 0.002 0.000 0.814 251 A HN 0.245 nan 8.150 nan 0.000 0.444 252 Q N -0.677 119.110 119.800 -0.022 0.000 2.083 252 Q HA -0.018 4.312 4.340 -0.016 0.000 0.198 252 Q C 2.049 178.006 176.000 -0.072 0.000 0.969 252 Q CA 1.274 57.064 55.803 -0.021 0.000 0.838 252 Q CB -0.243 28.501 28.738 0.009 0.000 0.900 252 Q HN 0.731 nan 8.270 nan 0.000 0.436 253 I N 0.429 120.899 120.570 -0.166 0.000 2.179 253 I HA -0.289 3.871 4.170 -0.016 0.000 0.242 253 I C 2.627 178.546 176.117 -0.330 0.000 1.088 253 I CA 1.091 62.123 61.300 -0.447 0.000 1.357 253 I CB -0.265 37.426 38.000 -0.515 0.000 1.051 253 I HN 0.138 nan 8.210 nan 0.000 0.409 254 R N 1.051 121.447 120.500 -0.173 0.000 2.117 254 R HA -0.175 4.155 4.340 -0.016 0.000 0.243 254 R C 2.420 178.617 176.300 -0.173 0.000 1.143 254 R CA 1.565 57.581 56.100 -0.139 0.000 0.968 254 R CB -0.072 30.203 30.300 -0.041 0.000 0.863 254 R HN 0.307 nan 8.270 nan 0.000 0.444 255 R N -1.431 118.993 120.500 -0.126 0.000 2.153 255 R HA -0.131 4.200 4.340 -0.016 0.000 0.218 255 R C 1.993 178.189 176.300 -0.173 0.000 1.072 255 R CA 1.146 57.170 56.100 -0.126 0.000 0.990 255 R CB -0.279 29.975 30.300 -0.077 0.000 0.889 255 R HN 0.311 nan 8.270 nan 0.000 0.452 256 Y N 1.308 121.442 120.300 -0.277 0.000 2.263 256 Y HA -0.048 4.493 4.550 -0.015 0.000 0.292 256 Y C 2.226 177.779 175.900 -0.579 0.000 1.130 256 Y CA 0.971 58.891 58.100 -0.301 0.000 1.179 256 Y CB -0.142 38.238 38.460 -0.132 0.000 0.998 256 Y HN 0.004 nan 8.280 nan 0.000 0.532 257 A N 0.244 122.795 122.820 -0.448 0.000 2.067 257 A HA -0.153 4.157 4.320 -0.016 0.000 0.219 257 A C 1.937 179.166 177.584 -0.593 0.000 1.158 257 A CA 1.442 53.026 52.037 -0.755 0.000 0.661 257 A CB -0.634 17.709 19.000 -1.095 0.000 0.801 257 A HN 0.633 nan 8.150 nan 0.000 0.452 258 E N 0.119 120.059 120.200 -0.433 0.000 2.273 258 E HA -0.263 4.077 4.350 -0.016 0.000 0.198 258 E C 1.949 178.342 176.600 -0.344 0.000 1.002 258 E CA 1.250 57.471 56.400 -0.299 0.000 0.828 258 E CB -0.307 29.253 29.700 -0.233 0.000 0.747 258 E HN 0.843 nan 8.360 nan 0.000 0.491 259 R N 0.361 120.502 120.500 -0.599 0.000 2.285 259 R HA -0.097 4.233 4.340 -0.016 0.000 0.213 259 R C 0.900 176.967 176.300 -0.388 0.000 1.068 259 R CA 0.800 56.556 56.100 -0.573 0.000 1.004 259 R CB -0.102 29.715 30.300 -0.804 0.000 0.873 259 R HN 0.226 nan 8.270 nan 0.000 0.467 260 W N 2.074 123.353 121.300 -0.035 0.000 3.239 260 W HA 0.332 4.979 4.660 -0.020 0.000 0.348 260 W C -0.239 176.298 176.519 0.030 0.000 1.183 260 W CA -1.125 56.246 57.345 0.042 0.000 1.819 260 W CB 0.010 29.527 29.460 0.095 0.000 1.091 260 W HN -0.057 nan 8.180 nan 0.000 0.629 261 K N 2.457 122.906 120.400 0.082 0.000 2.436 261 K HA 0.004 4.315 4.320 -0.016 0.000 0.275 261 K C -1.325 175.195 176.600 -0.134 0.000 0.999 261 K CA -0.491 55.770 56.287 -0.043 0.000 0.980 261 K CB 0.799 33.242 32.500 -0.096 0.000 0.919 261 K HN -0.201 nan 8.250 nan 0.000 0.484 262 P HA 0.095 nan 4.420 nan 0.000 0.257 262 P C -0.997 175.930 177.300 -0.621 0.000 1.737 262 P CA -0.131 62.630 63.100 -0.565 0.000 1.130 262 P CB -0.144 31.110 31.700 -0.743 0.000 1.572 263 W N -0.114 121.282 121.300 0.159 0.000 2.145 263 W HA 0.434 5.091 4.660 -0.006 0.000 0.370 263 W C 1.585 178.233 176.519 0.216 0.000 0.850 263 W CA -0.688 56.784 57.345 0.212 0.000 2.615 263 W CB 0.319 29.921 29.460 0.237 0.000 1.376 263 W HN -0.128 nan 8.180 nan 0.000 0.654 264 R N -0.006 120.706 120.500 0.354 0.000 2.127 264 R HA -0.140 4.191 4.340 -0.016 0.000 0.238 264 R C 2.089 178.561 176.300 0.287 0.000 1.134 264 R CA 1.695 58.028 56.100 0.388 0.000 0.975 264 R CB -0.174 30.333 30.300 0.345 0.000 0.865 264 R HN 0.084 nan 8.270 nan 0.000 0.447 265 S N -0.219 115.550 115.700 0.115 0.000 2.356 265 S HA -0.156 4.304 4.470 -0.016 0.000 0.223 265 S C 1.505 175.979 174.600 -0.211 0.000 1.032 265 S CA 1.271 59.396 58.200 -0.126 0.000 1.005 265 S CB -0.253 62.782 63.200 -0.275 0.000 0.867 265 S HN 0.323 nan 8.310 nan 0.000 0.449 266 Y N 1.607 121.907 120.300 0.000 0.000 2.200 266 Y HA -0.022 4.516 4.550 -0.021 0.000 0.290 266 Y C 2.617 178.459 175.900 -0.098 0.000 1.137 266 Y CA 0.454 58.492 58.100 -0.104 0.000 1.163 266 Y CB -0.977 37.434 38.460 -0.081 0.000 0.988 266 Y HN 0.253 nan 8.280 nan 0.000 0.518 267 A N 0.035 122.896 122.820 0.067 0.000 1.883 267 A HA -0.213 4.097 4.320 -0.016 0.000 0.217 267 A C 2.237 179.677 177.584 -0.240 0.000 1.186 267 A CA 1.779 53.661 52.037 -0.259 0.000 0.624 267 A CB -1.205 17.463 19.000 -0.553 0.000 0.822 267 A HN 0.441 nan 8.150 nan 0.000 0.444 268 L N -0.704 120.436 121.223 -0.139 0.000 1.990 268 L HA -0.190 4.140 4.340 -0.016 0.000 0.213 268 L C 2.167 178.789 176.870 -0.414 0.000 1.072 268 L CA 1.884 56.421 54.840 -0.505 0.000 0.755 268 L CB -0.580 41.008 42.059 -0.784 0.000 0.889 268 L HN 0.260 nan 8.230 nan 0.000 0.432 269 L N -0.451 120.620 121.223 -0.253 0.000 2.013 269 L HA -0.269 4.061 4.340 -0.016 0.000 0.212 269 L C 2.587 179.437 176.870 -0.033 0.000 1.073 269 L CA 2.115 56.925 54.840 -0.049 0.000 0.753 269 L CB -1.575 40.342 42.059 -0.236 0.000 0.890 269 L HN 0.448 nan 8.230 nan 0.000 0.432 270 H N -1.487 117.489 119.070 -0.156 0.000 2.421 270 H HA -0.075 4.471 4.556 -0.018 0.000 0.298 270 H C 2.276 177.493 175.328 -0.185 0.000 1.087 270 H CA 1.355 57.289 56.048 -0.191 0.000 1.330 270 H CB 0.041 29.628 29.762 -0.291 0.000 1.388 270 H HN 0.270 nan 8.280 nan 0.000 0.526 271 I N -1.010 119.432 120.570 -0.212 0.000 2.406 271 I HA -0.236 3.924 4.170 -0.016 0.000 0.249 271 I C 1.740 177.857 176.117 -0.001 0.000 1.122 271 I CA 0.330 61.395 61.300 -0.390 0.000 1.431 271 I CB -0.120 37.493 38.000 -0.645 0.000 1.087 271 I HN 0.387 nan 8.210 nan 0.000 0.424 272 W N 0.941 122.213 121.300 -0.048 0.000 2.358 272 W HA -0.178 4.474 4.660 -0.014 0.000 0.303 272 W C 1.110 177.572 176.519 -0.095 0.000 1.208 272 W CA 0.943 58.284 57.345 -0.006 0.000 1.274 272 W CB -0.642 28.928 29.460 0.182 0.000 1.138 272 W HN 0.133 nan 8.180 nan 0.000 0.515 273 Y N -0.200 120.264 120.300 0.275 0.000 2.813 273 Y HA 0.300 4.840 4.550 -0.016 0.000 0.378 273 Y C -0.127 175.854 175.900 0.136 0.000 1.023 273 Y CA -0.026 58.203 58.100 0.216 0.000 1.567 273 Y CB -0.085 38.565 38.460 0.316 0.000 1.492 273 Y HN -0.394 nan 8.280 nan 0.000 0.533 274 T N -0.198 114.464 114.554 0.181 0.000 3.160 274 T HA 0.055 4.395 4.350 -0.016 0.000 0.344 274 T C 0.831 175.631 174.700 0.166 0.000 0.981 274 T CA -0.692 61.513 62.100 0.176 0.000 1.170 274 T CB 1.148 70.127 68.868 0.184 0.000 1.016 274 T HN 0.498 nan 8.240 nan 0.000 0.492 275 E N 3.227 123.500 120.200 0.122 0.000 2.223 275 E HA -0.253 4.087 4.350 -0.016 0.000 0.249 275 E C 1.459 178.118 176.600 0.098 0.000 1.008 275 E CA 2.351 58.804 56.400 0.088 0.000 0.975 275 E CB -0.336 29.407 29.700 0.072 0.000 0.901 275 E HN 0.699 nan 8.360 nan 0.000 0.537 276 G N 0.072 108.927 108.800 0.093 0.000 3.782 276 G HA2 0.108 4.059 3.960 -0.016 0.000 0.288 276 G HA3 0.108 4.059 3.960 -0.016 0.000 0.288 276 G C -0.589 174.356 174.900 0.075 0.000 1.300 276 G CA -0.441 44.697 45.100 0.064 0.000 1.261 276 G HN 0.346 nan 8.290 nan 0.000 0.591 277 W N 2.116 123.394 121.300 -0.036 0.000 2.210 277 W HA 0.446 5.097 4.660 -0.016 0.000 0.330 277 W C 0.437 176.886 176.519 -0.116 0.000 1.334 277 W CA -0.328 56.983 57.345 -0.056 0.000 1.227 277 W CB 0.689 30.120 29.460 -0.049 0.000 1.178 277 W HN 0.369 nan 8.180 nan 0.000 0.560 278 Q N 6.907 126.038 119.800 -1.115 0.000 2.345 278 Q HA 0.499 4.829 4.340 -0.016 0.000 0.275 278 Q C -2.733 172.287 176.000 -1.633 0.000 1.063 278 Q CA -2.333 52.837 55.803 -1.056 0.000 0.819 278 Q CB 2.332 30.779 28.738 -0.486 0.000 1.356 278 Q HN 0.242 nan 8.270 nan 0.000 0.418 279 P HA 0.029 nan 4.420 nan 0.000 0.272 279 P C -0.760 176.350 177.300 -0.317 0.000 1.223 279 P CA -0.065 62.568 63.100 -0.778 0.000 0.784 279 P CB 0.583 31.921 31.700 -0.604 0.000 0.923 280 D N 2.194 122.605 120.400 0.019 0.000 2.434 280 D HA 0.048 4.678 4.640 -0.016 0.000 0.252 280 D C 0.793 177.135 176.300 0.069 0.000 1.185 280 D CA 0.484 54.515 54.000 0.053 0.000 0.886 280 D CB 0.568 41.452 40.800 0.139 0.000 1.148 280 D HN 0.349 nan 8.370 nan 0.000 0.483 281 E N 0.000 120.201 120.200 0.001 0.000 2.725 281 E HA 0.000 4.340 4.350 -0.016 0.000 0.291 281 E CA 0.000 56.406 56.400 0.011 0.000 0.976 281 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 281 E HN 0.000 nan 8.360 nan 0.000 0.440