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 1diz_1_A 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 EA 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 0.000 175.917 176.300 -0.639 0.000 1.140 1 M CA 0.000 55.025 55.300 -0.458 0.000 0.988 1 M CB 0.000 32.263 32.600 -0.561 0.000 1.302 2 Y N 3.364 123.490 120.300 -0.290 0.000 2.420 2 Y HA 0.694 5.244 4.550 -0.000 0.000 0.334 2 Y C 0.677 176.486 175.900 -0.152 0.000 1.094 2 Y CA -0.254 57.748 58.100 -0.163 0.000 1.126 2 Y CB 1.541 39.931 38.460 -0.117 0.000 1.217 2 Y HN 0.207 nan 8.280 nan 0.000 0.462 3 T N 1.233 115.838 114.554 0.085 0.000 2.848 3 T HA 0.795 5.144 4.350 -0.000 0.000 0.285 3 T C -1.060 173.681 174.700 0.067 0.000 0.995 3 T CA -0.794 61.341 62.100 0.058 0.000 0.970 3 T CB 0.751 69.638 68.868 0.031 0.000 0.976 3 T HN 0.530 nan 8.240 nan 0.000 0.441 4 L N 2.493 123.763 121.223 0.079 0.000 2.341 4 L HA 0.608 4.947 4.340 -0.000 0.000 0.267 4 L C -0.241 176.691 176.870 0.102 0.000 1.009 4 L CA -1.180 53.721 54.840 0.101 0.000 0.819 4 L CB 2.185 44.328 42.059 0.141 0.000 1.323 4 L HN 0.679 nan 8.230 nan 0.000 0.425 5 N N 0.273 119.034 118.700 0.102 0.000 2.443 5 N HA 0.656 5.396 4.740 -0.000 0.000 0.293 5 N C -1.481 174.197 175.510 0.279 0.000 1.159 5 N CA -0.469 52.629 53.050 0.080 0.000 0.904 5 N CB 1.465 39.968 38.487 0.027 0.000 1.214 5 N HN 0.490 nan 8.380 nan 0.000 0.513 6 W N -0.377 121.045 121.300 0.203 0.000 3.083 6 W HA 0.544 5.204 4.660 -0.000 0.000 0.333 6 W C -1.362 175.272 176.519 0.191 0.000 1.217 6 W CA -1.044 56.415 57.345 0.191 0.000 1.170 6 W CB 0.770 30.341 29.460 0.185 0.000 1.437 6 W HN 0.274 nan 8.180 nan 0.000 0.557 7 Q N 3.364 123.447 119.800 0.472 0.000 2.390 7 Q HA 0.466 4.806 4.340 -0.000 0.000 0.249 7 Q C -2.333 173.870 176.000 0.338 0.000 0.996 7 Q CA -2.005 53.942 55.803 0.239 0.000 0.899 7 Q CB 1.199 30.007 28.738 0.118 0.000 1.216 7 Q HN 0.135 nan 8.270 nan 0.000 0.465 8 P HA 0.034 nan 4.420 nan 0.000 0.267 8 P C -2.524 174.841 177.300 0.110 0.000 1.201 8 P CA -0.650 62.614 63.100 0.273 0.000 0.775 8 P CB 0.118 31.883 31.700 0.109 0.000 0.854 9 P HA 0.198 nan 4.420 nan 0.000 0.281 9 P C -1.654 175.701 177.300 0.092 0.000 1.249 9 P CA -0.086 63.086 63.100 0.120 0.000 0.810 9 P CB 0.660 32.375 31.700 0.024 0.000 1.008 10 Y N 0.723 121.003 120.300 -0.032 0.000 2.331 10 Y HA 0.228 4.778 4.550 -0.000 0.000 0.326 10 Y C -0.635 175.046 175.900 -0.366 0.000 1.020 10 Y CA -0.876 56.995 58.100 -0.382 0.000 1.136 10 Y CB 1.296 39.208 38.460 -0.913 0.000 1.157 10 Y HN 0.255 nan 8.280 nan 0.000 0.444 11 D N 5.154 125.337 120.400 -0.361 0.000 2.483 11 D HA 0.024 4.663 4.640 -0.000 0.000 0.220 11 D C 0.270 176.567 176.300 -0.004 0.000 1.173 11 D CA 0.060 53.998 54.000 -0.103 0.000 0.964 11 D CB 0.171 40.894 40.800 -0.129 0.000 1.046 11 D HN 0.773 nan 8.370 nan 0.000 0.517 12 W N 1.538 122.979 121.300 0.234 0.000 2.425 12 W HA -0.169 4.491 4.660 -0.000 0.000 0.277 12 W C 2.653 179.249 176.519 0.129 0.000 1.231 12 W CA 0.857 58.307 57.345 0.176 0.000 1.248 12 W CB 0.041 29.506 29.460 0.009 0.000 1.117 12 W HN 0.412 nan 8.180 nan 0.000 0.568 13 S N -1.657 114.232 115.700 0.314 0.000 2.436 13 S HA -0.203 4.267 4.470 -0.000 0.000 0.228 13 S C 1.506 176.216 174.600 0.183 0.000 1.014 13 S CA 0.853 59.185 58.200 0.220 0.000 0.950 13 S CB -0.849 62.459 63.200 0.179 0.000 0.784 13 S HN 0.453 nan 8.310 nan 0.000 0.504 14 W N 1.449 122.748 121.300 -0.002 0.000 2.443 14 W HA 0.148 4.808 4.660 -0.000 0.000 0.296 14 W C 2.133 178.615 176.519 -0.062 0.000 1.202 14 W CA 0.994 58.287 57.345 -0.087 0.000 1.312 14 W CB -0.242 29.090 29.460 -0.213 0.000 1.120 14 W HN 0.345 nan 8.180 nan 0.000 0.536 15 M N 0.711 120.363 119.600 0.087 0.000 2.067 15 M HA -0.161 4.319 4.480 -0.000 0.000 0.260 15 M C 1.928 178.220 176.300 -0.014 0.000 1.069 15 M CA 2.047 57.313 55.300 -0.056 0.000 1.117 15 M CB -1.177 31.478 32.600 0.091 0.000 1.334 15 M HN 0.122 nan 8.290 nan 0.000 0.407 16 L N -0.714 120.595 121.223 0.143 0.000 2.131 16 L HA -0.076 4.264 4.340 -0.000 0.000 0.210 16 L C 2.452 179.347 176.870 0.042 0.000 1.092 16 L CA 1.144 56.081 54.840 0.161 0.000 0.759 16 L CB -1.472 40.711 42.059 0.207 0.000 0.903 16 L HN 0.574 nan 8.230 nan 0.000 0.435 17 G N -0.495 108.279 108.800 -0.042 0.000 2.408 17 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 17 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 17 G C 1.479 176.271 174.900 -0.180 0.000 1.150 17 G CA 0.324 45.367 45.100 -0.096 0.000 0.776 17 G HN 0.304 nan 8.290 nan 0.000 0.542 18 F N 1.107 120.743 119.950 -0.524 0.000 2.146 18 F HA 0.100 4.627 4.527 -0.000 0.000 0.298 18 F C 2.305 177.943 175.800 -0.271 0.000 1.096 18 F CA 1.098 58.769 58.000 -0.549 0.000 1.275 18 F CB -0.043 38.355 39.000 -1.003 0.000 1.008 18 F HN 0.027 nan 8.300 nan 0.000 0.480 19 L N -0.357 120.884 121.223 0.030 0.000 2.217 19 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 19 L C 2.669 179.546 176.870 0.012 0.000 1.107 19 L CA 0.755 55.625 54.840 0.050 0.000 0.783 19 L CB -1.005 41.126 42.059 0.120 0.000 0.919 19 L HN 0.234 nan 8.230 nan 0.000 0.442 20 A N 0.323 123.135 122.820 -0.013 0.000 1.897 20 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 20 A C 2.548 180.090 177.584 -0.070 0.000 1.181 20 A CA 1.424 53.452 52.037 -0.015 0.000 0.620 20 A CB -0.597 18.393 19.000 -0.016 0.000 0.821 20 A HN 0.343 nan 8.150 nan 0.000 0.443 21 A N -0.210 122.527 122.820 -0.138 0.000 2.024 21 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 21 A C 2.080 179.566 177.584 -0.163 0.000 1.164 21 A CA 1.533 53.473 52.037 -0.161 0.000 0.643 21 A CB -0.336 18.529 19.000 -0.225 0.000 0.806 21 A HN 0.556 nan 8.150 nan 0.000 0.451 22 R N -0.728 119.661 120.500 -0.184 0.000 2.432 22 R HA 0.382 4.722 4.340 -0.000 0.000 0.260 22 R C 0.478 176.754 176.300 -0.040 0.000 0.935 22 R CA 0.288 56.309 56.100 -0.133 0.000 1.080 22 R CB 0.144 30.324 30.300 -0.200 0.000 1.155 22 R HN 0.374 nan 8.270 nan 0.000 0.531 23 A N 1.426 124.238 122.820 -0.013 0.000 2.546 23 A HA 0.186 4.506 4.320 -0.000 0.000 0.243 23 A C 0.336 177.941 177.584 0.035 0.000 1.063 23 A CA -0.025 52.032 52.037 0.034 0.000 0.757 23 A CB 0.351 19.370 19.000 0.031 0.000 0.991 23 A HN 0.034 nan 8.150 nan 0.000 0.503 24 V N 3.744 123.700 119.914 0.071 0.000 2.432 24 V HA 0.163 4.283 4.120 -0.000 0.000 0.275 24 V C 0.819 176.948 176.094 0.059 0.000 1.043 24 V CA -0.297 62.054 62.300 0.086 0.000 0.925 24 V CB 1.190 33.115 31.823 0.171 0.000 0.985 24 V HN 0.937 nan 8.190 nan 0.000 0.466 25 S N 3.691 119.408 115.700 0.027 0.000 2.546 25 S HA 0.163 4.633 4.470 -0.000 0.000 0.290 25 S C 1.135 175.733 174.600 -0.004 0.000 1.290 25 S CA 0.483 58.680 58.200 -0.005 0.000 1.069 25 S CB 0.543 63.733 63.200 -0.016 0.000 0.846 25 S HN 1.078 nan 8.310 nan 0.000 0.495 26 S N 0.383 116.051 115.700 -0.054 0.000 2.596 26 S HA -0.162 4.308 4.470 -0.000 0.000 0.260 26 S C 0.964 175.579 174.600 0.025 0.000 1.282 26 S CA 1.038 59.194 58.200 -0.073 0.000 1.357 26 S CB -1.258 61.925 63.200 -0.028 0.000 1.674 26 S HN 0.531 nan 8.310 nan 0.000 0.641 27 V N 0.443 120.416 119.914 0.099 0.000 2.743 27 V HA 0.220 4.340 4.120 -0.000 0.000 0.237 27 V C 0.758 177.002 176.094 0.250 0.000 1.113 27 V CA 0.988 63.421 62.300 0.221 0.000 1.141 27 V CB 0.152 32.120 31.823 0.243 0.000 0.873 27 V HN 0.484 nan 8.190 nan 0.000 0.486 28 E N -0.334 119.944 120.200 0.130 0.000 2.263 28 E HA 0.603 4.953 4.350 -0.000 0.000 0.264 28 E C -1.151 175.447 176.600 -0.003 0.000 0.923 28 E CA -0.408 56.013 56.400 0.035 0.000 0.802 28 E CB 2.042 31.735 29.700 -0.013 0.000 1.228 28 E HN 0.095 nan 8.360 nan 0.000 0.417 29 T N 1.052 115.565 114.554 -0.067 0.000 2.881 29 T HA 0.362 4.712 4.350 -0.000 0.000 0.291 29 T C -1.023 173.578 174.700 -0.165 0.000 0.990 29 T CA -0.629 61.440 62.100 -0.051 0.000 0.976 29 T CB 1.020 69.944 68.868 0.093 0.000 0.970 29 T HN 0.186 nan 8.240 nan 0.000 0.438 30 V N 2.610 122.447 119.914 -0.128 0.000 2.378 30 V HA 0.871 4.990 4.120 -0.000 0.000 0.288 30 V C 0.256 176.218 176.094 -0.221 0.000 1.016 30 V CA -0.790 61.445 62.300 -0.108 0.000 0.840 30 V CB 1.013 32.872 31.823 0.061 0.000 0.994 30 V HN 1.060 nan 8.190 nan 0.000 0.431 31 A N 2.920 125.472 122.820 -0.446 0.000 2.312 31 A HA 0.619 4.939 4.320 -0.000 0.000 0.310 31 A C 0.706 178.171 177.584 -0.198 0.000 1.139 31 A CA -0.470 51.318 52.037 -0.416 0.000 0.886 31 A CB 0.835 19.336 19.000 -0.831 0.000 1.350 31 A HN 0.736 nan 8.150 nan 0.000 0.479 32 D N 0.106 120.451 120.400 -0.092 0.000 2.183 32 D HA -0.094 4.546 4.640 -0.000 0.000 0.203 32 D C 1.662 177.970 176.300 0.012 0.000 0.969 32 D CA 1.928 55.925 54.000 -0.006 0.000 0.842 32 D CB 0.029 40.843 40.800 0.023 0.000 0.957 32 D HN 0.549 nan 8.370 nan 0.000 0.484 33 S N -0.913 114.798 115.700 0.020 0.000 2.540 33 S HA 0.118 4.588 4.470 -0.000 0.000 0.218 33 S C 0.247 174.915 174.600 0.114 0.000 0.977 33 S CA -0.613 57.621 58.200 0.057 0.000 0.918 33 S CB -0.144 63.116 63.200 0.100 0.000 0.806 33 S HN 0.416 nan 8.310 nan 0.000 0.496 34 Y N -1.977 118.324 120.300 0.000 0.000 2.713 34 Y HA 0.714 5.264 4.550 -0.000 0.000 0.335 34 Y C -1.734 174.260 175.900 0.156 0.000 1.222 34 Y CA -2.203 55.908 58.100 0.019 0.000 1.061 34 Y CB 0.511 38.976 38.460 0.009 0.000 1.314 34 Y HN 0.033 nan 8.280 nan 0.000 0.453 35 Y N 1.604 122.039 120.300 0.225 0.000 2.442 35 Y HA 0.894 5.444 4.550 -0.000 0.000 0.344 35 Y C -1.365 174.741 175.900 0.345 0.000 0.976 35 Y CA -0.709 57.521 58.100 0.216 0.000 1.040 35 Y CB 1.885 40.552 38.460 0.346 0.000 1.228 35 Y HN 1.124 nan 8.280 nan 0.000 0.451 36 A N 6.081 128.722 122.820 -0.299 0.000 2.539 36 A HA 0.979 5.299 4.320 -0.000 0.000 0.296 36 A C -1.476 175.892 177.584 -0.361 0.000 1.073 36 A CA -0.899 51.039 52.037 -0.164 0.000 0.700 36 A CB 1.915 20.988 19.000 0.120 0.000 1.296 36 A HN 0.974 nan 8.150 nan 0.000 0.405 37 R N -0.449 119.893 120.500 -0.264 0.000 2.709 37 R HA 0.616 4.956 4.340 -0.000 0.000 0.270 37 R C -0.567 175.593 176.300 -0.234 0.000 1.038 37 R CA -0.121 55.893 56.100 -0.143 0.000 0.872 37 R CB 0.612 30.863 30.300 -0.081 0.000 1.259 37 R HN 1.086 nan 8.270 nan 0.000 0.473 38 S N 0.999 116.640 115.700 -0.098 0.000 2.593 38 S HA 0.544 5.014 4.470 -0.000 0.000 0.269 38 S C -0.156 174.447 174.600 0.006 0.000 1.334 38 S CA -0.582 57.566 58.200 -0.086 0.000 1.015 38 S CB 0.976 64.239 63.200 0.104 0.000 0.912 38 S HN 0.551 nan 8.310 nan 0.000 0.541 39 L N 0.777 122.006 121.223 0.011 0.000 2.513 39 L HA 0.718 5.058 4.340 -0.000 0.000 0.261 39 L C -1.069 175.847 176.870 0.077 0.000 0.945 39 L CA -0.340 54.530 54.840 0.050 0.000 0.848 39 L CB 1.779 43.853 42.059 0.026 0.000 1.334 39 L HN 1.064 nan 8.230 nan 0.000 0.407 40 A N 4.424 127.306 122.820 0.103 0.000 2.340 40 A HA 0.730 5.050 4.320 -0.000 0.000 0.297 40 A C -1.351 176.306 177.584 0.120 0.000 1.195 40 A CA -0.466 51.642 52.037 0.119 0.000 0.769 40 A CB 1.304 20.381 19.000 0.127 0.000 1.163 40 A HN 0.460 nan 8.150 nan 0.000 0.472 41 V N 3.871 123.869 119.914 0.140 0.000 2.240 41 V HA 0.584 4.704 4.120 -0.000 0.000 0.265 41 V C 1.144 177.352 176.094 0.190 0.000 1.073 41 V CA 0.859 63.241 62.300 0.137 0.000 0.857 41 V CB -0.517 31.367 31.823 0.102 0.000 1.114 41 V HN 1.892 nan 8.190 nan 0.000 0.469 42 G N 4.694 113.574 108.800 0.134 0.000 2.527 42 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.268 42 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.268 42 G C 0.593 175.529 174.900 0.061 0.000 1.175 42 G CA 0.502 45.664 45.100 0.104 0.000 0.962 42 G HN 0.567 nan 8.290 nan 0.000 0.560 43 E N -0.029 120.152 120.200 -0.031 0.000 2.516 43 E HA 0.131 4.481 4.350 -0.000 0.000 0.199 43 E C 0.035 176.505 176.600 -0.216 0.000 1.069 43 E CA 0.199 56.510 56.400 -0.148 0.000 0.876 43 E CB 0.024 29.577 29.700 -0.244 0.000 0.843 43 E HN 0.386 nan 8.360 nan 0.000 0.530 44 Y N 0.743 121.064 120.300 0.035 0.000 2.304 44 Y HA 0.334 4.883 4.550 -0.000 0.000 0.328 44 Y C 0.495 176.421 175.900 0.043 0.000 1.123 44 Y CA -0.254 57.868 58.100 0.037 0.000 1.218 44 Y CB 0.875 39.353 38.460 0.029 0.000 1.207 44 Y HN -0.239 nan 8.280 nan 0.000 0.495 45 R N 1.222 121.839 120.500 0.194 0.000 2.740 45 R HA 0.810 5.150 4.340 -0.000 0.000 0.273 45 R C -0.511 175.862 176.300 0.122 0.000 0.998 45 R CA -0.963 55.219 56.100 0.136 0.000 0.900 45 R CB 2.548 32.914 30.300 0.111 0.000 1.223 45 R HN 0.887 nan 8.270 nan 0.000 0.466 46 G N 0.121 108.963 108.800 0.070 0.000 2.335 46 G HA2 0.312 4.272 3.960 -0.000 0.000 0.291 46 G HA3 0.312 4.272 3.960 -0.000 0.000 0.291 46 G C -1.913 172.896 174.900 -0.151 0.000 1.261 46 G CA -0.596 44.512 45.100 0.013 0.000 0.871 46 G HN 0.308 nan 8.290 nan 0.000 0.491 47 V N 0.305 120.020 119.914 -0.333 0.000 2.448 47 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 47 V C -0.053 175.849 176.094 -0.321 0.000 1.025 47 V CA -0.643 61.349 62.300 -0.514 0.000 0.859 47 V CB 1.344 32.581 31.823 -0.977 0.000 0.988 47 V HN 0.672 nan 8.190 nan 0.000 0.431 48 V N 3.676 123.460 119.914 -0.216 0.000 2.483 48 V HA 0.609 4.729 4.120 -0.000 0.000 0.295 48 V C 0.142 176.216 176.094 -0.034 0.000 1.035 48 V CA -0.295 61.959 62.300 -0.076 0.000 0.896 48 V CB 2.070 33.906 31.823 0.022 0.000 0.986 48 V HN 0.948 nan 8.190 nan 0.000 0.447 49 T N 3.526 118.088 114.554 0.014 0.000 2.841 49 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 49 T C -0.287 174.497 174.700 0.141 0.000 0.991 49 T CA -0.353 61.792 62.100 0.076 0.000 0.966 49 T CB 1.633 70.488 68.868 -0.022 0.000 0.962 49 T HN 0.931 nan 8.240 nan 0.000 0.438 50 A N 3.766 126.730 122.820 0.240 0.000 2.287 50 A HA 0.812 5.132 4.320 -0.000 0.000 0.317 50 A C -0.466 177.145 177.584 0.044 0.000 1.220 50 A CA -0.701 51.413 52.037 0.129 0.000 0.835 50 A CB 0.215 19.304 19.000 0.148 0.000 1.180 50 A HN 0.885 nan 8.150 nan 0.000 0.500 51 I N 5.167 125.718 120.570 -0.031 0.000 2.437 51 I HA 0.302 4.472 4.170 -0.000 0.000 0.279 51 I C -2.249 173.720 176.117 -0.246 0.000 1.028 51 I CA -2.069 59.181 61.300 -0.083 0.000 1.142 51 I CB 2.175 40.171 38.000 -0.005 0.000 1.266 51 I HN 0.470 nan 8.210 nan 0.000 0.461 52 P HA 0.037 nan 4.420 nan 0.000 0.272 52 P C -0.859 176.281 177.300 -0.266 0.000 1.240 52 P CA -0.054 62.624 63.100 -0.703 0.000 0.791 52 P CB 1.408 31.896 31.700 -2.020 0.000 0.978 53 D N 1.981 122.380 120.400 -0.002 0.000 2.400 53 D HA 0.109 4.749 4.640 -0.000 0.000 0.272 53 D C 1.358 177.730 176.300 0.120 0.000 1.220 53 D CA -0.396 53.600 54.000 -0.007 0.000 0.897 53 D CB 0.549 41.299 40.800 -0.084 0.000 1.134 53 D HN 0.013 nan 8.370 nan 0.000 0.507 54 I N 1.272 121.984 120.570 0.236 0.000 2.248 54 I HA -0.258 3.912 4.170 -0.000 0.000 0.248 54 I C 2.497 178.733 176.117 0.199 0.000 1.107 54 I CA 0.947 62.493 61.300 0.411 0.000 1.373 54 I CB -1.626 36.572 38.000 0.330 0.000 1.055 54 I HN 0.260 nan 8.210 nan 0.000 0.418 55 A N 1.373 124.242 122.820 0.082 0.000 1.841 55 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 55 A C 2.534 180.113 177.584 -0.008 0.000 1.199 55 A CA 2.967 55.026 52.037 0.037 0.000 0.621 55 A CB -1.062 17.941 19.000 0.005 0.000 0.835 55 A HN 0.482 nan 8.150 nan 0.000 0.445 56 R N -0.119 120.309 120.500 -0.121 0.000 2.391 56 R HA 0.291 4.631 4.340 -0.000 0.000 0.249 56 R C 0.561 176.465 176.300 -0.659 0.000 0.957 56 R CA 1.041 56.978 56.100 -0.273 0.000 1.093 56 R CB -2.072 28.067 30.300 -0.268 0.000 1.156 56 R HN 1.345 nan 8.270 nan 0.000 0.526 57 H N -2.639 116.063 119.070 -0.615 0.000 2.445 57 H HA -0.158 4.398 4.556 -0.000 0.000 0.322 57 H C -0.636 173.740 175.328 -1.586 0.000 1.053 57 H CA 0.762 55.880 56.048 -1.551 0.000 1.109 57 H CB -2.679 26.372 29.762 -1.186 0.000 1.546 57 H HN 0.311 nan 8.280 nan 0.000 0.397 58 T N 1.075 115.006 114.554 -1.038 0.000 2.893 58 T HA 0.525 4.874 4.350 -0.000 0.000 0.291 58 T C -0.379 174.369 174.700 0.080 0.000 1.028 58 T CA -0.828 61.046 62.100 -0.377 0.000 0.995 58 T CB 2.021 70.729 68.868 -0.266 0.000 1.051 58 T HN 0.327 nan 8.240 nan 0.000 0.470 59 L N 3.132 124.475 121.223 0.200 0.000 2.305 59 L HA 0.526 4.866 4.340 -0.000 0.000 0.284 59 L C -0.676 176.248 176.870 0.090 0.000 1.013 59 L CA -0.558 54.364 54.840 0.136 0.000 0.819 59 L CB 0.834 42.972 42.059 0.132 0.000 1.227 59 L HN 0.748 nan 8.230 nan 0.000 0.417 60 H N 5.469 124.513 119.070 -0.044 0.000 2.604 60 H HA 0.533 5.089 4.556 -0.000 0.000 0.306 60 H C -0.916 174.418 175.328 0.011 0.000 1.075 60 H CA -0.451 55.586 56.048 -0.019 0.000 1.357 60 H CB 0.657 30.388 29.762 -0.052 0.000 1.426 60 H HN 0.496 nan 8.280 nan 0.000 0.470 61 I N 5.060 125.492 120.570 -0.229 0.000 2.362 61 I HA 0.171 4.341 4.170 -0.000 0.000 0.289 61 I C -0.057 175.961 176.117 -0.164 0.000 0.994 61 I CA -0.549 60.699 61.300 -0.087 0.000 1.158 61 I CB 0.877 38.897 38.000 0.033 0.000 1.315 61 I HN 0.706 nan 8.210 nan 0.000 0.451 62 N N 6.434 125.095 118.700 -0.065 0.000 2.417 62 N HA 0.707 5.447 4.740 -0.000 0.000 0.300 62 N C -1.495 174.020 175.510 0.009 0.000 1.102 62 N CA -0.404 52.629 53.050 -0.028 0.000 0.886 62 N CB 1.567 40.061 38.487 0.013 0.000 1.203 62 N HN 0.457 nan 8.380 nan 0.000 0.496 63 L N 1.648 122.893 121.223 0.037 0.000 2.410 63 L HA 0.467 4.807 4.340 -0.000 0.000 0.270 63 L C 0.186 177.066 176.870 0.016 0.000 0.983 63 L CA -0.967 53.884 54.840 0.019 0.000 0.822 63 L CB 1.882 43.980 42.059 0.065 0.000 1.285 63 L HN 0.663 nan 8.230 nan 0.000 0.409 64 S N 1.549 117.230 115.700 -0.032 0.000 2.596 64 S HA 0.306 4.776 4.470 -0.000 0.000 0.260 64 S C 1.347 176.010 174.600 0.104 0.000 1.336 64 S CA 0.062 58.294 58.200 0.053 0.000 0.993 64 S CB 1.373 64.587 63.200 0.023 0.000 0.923 64 S HN 0.734 nan 8.310 nan 0.000 0.567 65 A N 1.869 124.779 122.820 0.151 0.000 1.884 65 A HA 0.013 4.333 4.320 -0.000 0.000 0.219 65 A C 2.303 179.958 177.584 0.118 0.000 1.197 65 A CA 2.044 54.153 52.037 0.119 0.000 0.637 65 A CB -2.024 17.044 19.000 0.115 0.000 0.827 65 A HN 1.369 nan 8.150 nan 0.000 0.450 66 G N -1.022 107.868 108.800 0.150 0.000 2.537 66 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.220 66 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.220 66 G C 1.306 176.313 174.900 0.178 0.000 1.111 66 G CA 1.071 46.279 45.100 0.180 0.000 0.748 66 G HN 0.473 nan 8.290 nan 0.000 0.564 67 L N -0.867 120.408 121.223 0.086 0.000 2.556 67 L HA 0.212 4.552 4.340 -0.000 0.000 0.226 67 L C 2.412 179.241 176.870 -0.068 0.000 1.089 67 L CA 0.023 54.870 54.840 0.011 0.000 0.864 67 L CB -0.009 42.052 42.059 0.004 0.000 1.067 67 L HN 0.187 nan 8.230 nan 0.000 0.477 68 E N 0.942 121.133 120.200 -0.015 0.000 2.108 68 E HA -0.260 4.090 4.350 -0.000 0.000 0.203 68 E C -0.656 175.884 176.600 -0.100 0.000 1.022 68 E CA 1.753 58.147 56.400 -0.011 0.000 0.823 68 E CB -0.942 28.780 29.700 0.038 0.000 0.744 68 E HN 0.436 nan 8.360 nan 0.000 0.456 69 P HA -0.139 nan 4.420 nan 0.000 0.216 69 P C 0.720 177.802 177.300 -0.364 0.000 1.150 69 P CA 1.245 64.152 63.100 -0.322 0.000 0.837 69 P CB 0.092 31.443 31.700 -0.582 0.000 0.786 70 V N -4.929 114.735 119.914 -0.417 0.000 2.894 70 V HA 0.609 4.729 4.120 -0.000 0.000 0.373 70 V C 1.478 177.451 176.094 -0.201 0.000 1.286 70 V CA -0.040 62.087 62.300 -0.288 0.000 1.331 70 V CB -0.684 30.970 31.823 -0.282 0.000 1.415 70 V HN -0.047 nan 8.190 nan 0.000 0.585 71 A N 1.755 124.450 122.820 -0.208 0.000 1.873 71 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 71 A C 2.469 179.855 177.584 -0.329 0.000 1.193 71 A CA 2.602 54.459 52.037 -0.301 0.000 0.629 71 A CB -0.861 17.923 19.000 -0.360 0.000 0.826 71 A HN 1.196 nan 8.150 nan 0.000 0.447 72 A N -0.163 122.513 122.820 -0.239 0.000 1.883 72 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 72 A C 1.912 179.422 177.584 -0.123 0.000 1.186 72 A CA 1.732 53.664 52.037 -0.175 0.000 0.624 72 A CB -0.640 18.297 19.000 -0.104 0.000 0.822 72 A HN 0.648 nan 8.150 nan 0.000 0.444 73 E N -0.712 119.429 120.200 -0.098 0.000 2.153 73 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 73 E C 2.117 178.684 176.600 -0.055 0.000 0.988 73 E CA 1.248 57.614 56.400 -0.057 0.000 0.811 73 E CB -0.471 29.207 29.700 -0.036 0.000 0.746 73 E HN 0.683 nan 8.360 nan 0.000 0.466 74 C N 0.888 120.135 119.300 -0.088 0.000 2.446 74 C HA -0.062 4.398 4.460 -0.000 0.000 0.277 74 C C 2.713 177.668 174.990 -0.060 0.000 1.275 74 C CA 0.339 59.315 59.018 -0.069 0.000 1.727 74 C CB -0.930 26.752 27.740 -0.097 0.000 2.010 74 C HN 0.380 nan 8.230 nan 0.000 0.486 75 L N 0.958 122.111 121.223 -0.116 0.000 2.093 75 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 75 L C 2.885 179.751 176.870 -0.006 0.000 1.085 75 L CA 1.516 56.314 54.840 -0.071 0.000 0.755 75 L CB -0.865 41.113 42.059 -0.134 0.000 0.904 75 L HN 0.318 nan 8.230 nan 0.000 0.435 76 A N 0.370 123.177 122.820 -0.021 0.000 1.933 76 A HA -0.215 4.104 4.320 -0.000 0.000 0.218 76 A C 2.335 179.927 177.584 0.013 0.000 1.175 76 A CA 1.661 53.700 52.037 0.003 0.000 0.628 76 A CB -0.297 18.699 19.000 -0.007 0.000 0.814 76 A HN 0.325 nan 8.150 nan 0.000 0.444 77 K N -1.119 119.284 120.400 0.006 0.000 2.057 77 K HA -0.025 4.295 4.320 -0.000 0.000 0.206 77 K C 1.983 178.583 176.600 -0.000 0.000 1.050 77 K CA 1.368 57.655 56.287 -0.001 0.000 0.935 77 K CB -0.207 32.294 32.500 0.002 0.000 0.715 77 K HN 0.316 nan 8.250 nan 0.000 0.439 78 M N 0.823 120.461 119.600 0.064 0.000 2.229 78 M HA -0.092 4.388 4.480 -0.000 0.000 0.264 78 M C 2.310 178.756 176.300 0.244 0.000 1.063 78 M CA 1.527 56.932 55.300 0.175 0.000 1.114 78 M CB -0.920 31.862 32.600 0.304 0.000 1.387 78 M HN 0.140 nan 8.290 nan 0.000 0.420 79 S N -0.308 115.489 115.700 0.162 0.000 2.428 79 S HA -0.028 4.442 4.470 -0.000 0.000 0.230 79 S C 1.982 176.641 174.600 0.098 0.000 1.014 79 S CA 0.506 58.807 58.200 0.169 0.000 0.957 79 S CB -0.224 63.049 63.200 0.122 0.000 0.784 79 S HN 0.473 nan 8.310 nan 0.000 0.499 80 R N -0.157 120.356 120.500 0.022 0.000 2.173 80 R HA 0.276 4.615 4.340 -0.000 0.000 0.208 80 R C 2.191 178.422 176.300 -0.116 0.000 1.035 80 R CA 0.707 56.788 56.100 -0.031 0.000 1.004 80 R CB -0.411 29.865 30.300 -0.040 0.000 0.917 80 R HN 0.386 nan 8.270 nan 0.000 0.462 81 L N -0.063 121.033 121.223 -0.213 0.000 2.044 81 L HA -0.023 4.317 4.340 -0.000 0.000 0.205 81 L C 1.204 177.778 176.870 -0.492 0.000 1.075 81 L CA 1.817 56.382 54.840 -0.459 0.000 0.747 81 L CB -0.167 41.433 42.059 -0.766 0.000 0.903 81 L HN -0.030 nan 8.230 nan 0.000 0.435 82 F N -0.115 119.818 119.950 -0.028 0.000 2.765 82 F HA 0.199 4.726 4.527 -0.000 0.000 0.302 82 F C 0.662 176.488 175.800 0.044 0.000 1.111 82 F CA -0.164 57.841 58.000 0.008 0.000 1.359 82 F CB -0.815 38.235 39.000 0.083 0.000 1.097 82 F HN 0.104 nan 8.300 nan 0.000 0.577 83 D N 1.088 121.563 120.400 0.124 0.000 2.735 83 D HA -0.215 4.425 4.640 -0.000 0.000 0.235 83 D C 0.785 177.190 176.300 0.175 0.000 1.175 83 D CA 0.359 54.418 54.000 0.098 0.000 0.683 83 D CB -0.910 39.905 40.800 0.025 0.000 1.008 83 D HN 0.333 nan 8.370 nan 0.000 0.416 84 L N 0.356 121.706 121.223 0.212 0.000 2.478 84 L HA -0.108 4.232 4.340 -0.000 0.000 0.223 84 L C 2.443 179.431 176.870 0.196 0.000 1.140 84 L CA 0.865 55.857 54.840 0.253 0.000 0.842 84 L CB -0.329 41.894 42.059 0.274 0.000 0.953 84 L HN 0.306 nan 8.230 nan 0.000 0.452 85 Q N -0.442 119.440 119.800 0.137 0.000 2.378 85 Q HA -0.057 4.283 4.340 -0.000 0.000 0.205 85 Q C 1.159 177.203 176.000 0.074 0.000 0.954 85 Q CA 0.355 56.220 55.803 0.104 0.000 0.901 85 Q CB -0.974 27.816 28.738 0.086 0.000 0.981 85 Q HN 0.319 nan 8.270 nan 0.000 0.483 86 C N 2.727 122.062 119.300 0.058 0.000 2.523 86 C HA 0.111 4.571 4.460 -0.000 0.000 0.406 86 C C 0.142 175.091 174.990 -0.067 0.000 1.449 86 C CA -0.177 58.819 59.018 -0.036 0.000 1.588 86 C CB -1.068 26.620 27.740 -0.087 0.000 2.514 86 C HN 0.576 nan 8.230 nan 0.000 0.606 87 N N 7.420 126.032 118.700 -0.147 0.000 2.699 87 N HA 0.284 5.023 4.740 -0.000 0.000 0.232 87 N C -1.073 174.291 175.510 -0.243 0.000 1.027 87 N CA -2.056 50.914 53.050 -0.133 0.000 0.920 87 N CB 1.230 39.660 38.487 -0.096 0.000 1.148 87 N HN 0.520 nan 8.380 nan 0.000 0.509 88 P HA -0.192 nan 4.420 nan 0.000 0.216 88 P C 0.737 177.899 177.300 -0.231 0.000 1.150 88 P CA 1.293 64.227 63.100 -0.278 0.000 0.837 88 P CB 0.458 32.036 31.700 -0.203 0.000 0.786 89 Q N -0.850 118.859 119.800 -0.151 0.000 2.368 89 Q HA -0.091 4.248 4.340 -0.000 0.000 0.210 89 Q C 2.210 178.140 176.000 -0.118 0.000 0.982 89 Q CA 0.902 56.638 55.803 -0.112 0.000 0.884 89 Q CB -0.399 28.297 28.738 -0.070 0.000 0.933 89 Q HN 0.397 nan 8.270 nan 0.000 0.460 90 I N -1.257 119.212 120.570 -0.168 0.000 2.729 90 I HA -0.138 4.032 4.170 -0.000 0.000 0.256 90 I C 1.983 177.952 176.117 -0.248 0.000 1.115 90 I CA 0.305 61.517 61.300 -0.146 0.000 1.446 90 I CB 0.061 37.989 38.000 -0.120 0.000 1.176 90 I HN -0.032 nan 8.210 nan 0.000 0.446 91 V N 1.724 121.328 119.914 -0.517 0.000 2.295 91 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 91 V C 2.137 178.019 176.094 -0.353 0.000 1.049 91 V CA 1.880 63.745 62.300 -0.725 0.000 1.024 91 V CB -0.866 30.325 31.823 -1.053 0.000 0.648 91 V HN 0.437 nan 8.190 nan 0.000 0.447 92 N N 1.221 119.750 118.700 -0.286 0.000 2.142 92 N HA -0.092 4.648 4.740 -0.000 0.000 0.186 92 N C 1.781 177.232 175.510 -0.098 0.000 1.023 92 N CA 1.541 54.479 53.050 -0.185 0.000 0.852 92 N CB -0.689 37.693 38.487 -0.174 0.000 0.998 92 N HN 0.525 nan 8.380 nan 0.000 0.424 93 G N -0.669 108.084 108.800 -0.080 0.000 3.094 93 G HA2 0.234 4.194 3.960 -0.000 0.000 0.208 93 G HA3 0.234 4.194 3.960 -0.000 0.000 0.208 93 G C 0.930 175.851 174.900 0.035 0.000 1.189 93 G CA 0.728 45.815 45.100 -0.021 0.000 0.856 93 G HN 0.444 nan 8.290 nan 0.000 0.510 94 A N -0.723 122.132 122.820 0.057 0.000 2.027 94 A HA 0.384 4.704 4.320 -0.000 0.000 0.196 94 A C 1.730 179.435 177.584 0.202 0.000 1.573 94 A CA -0.084 52.055 52.037 0.170 0.000 1.097 94 A CB 0.219 19.427 19.000 0.346 0.000 1.196 94 A HN 0.222 nan 8.150 nan 0.000 0.462 95 L N 0.097 121.398 121.223 0.129 0.000 2.592 95 L HA 0.293 4.632 4.340 -0.000 0.000 0.227 95 L C 1.782 178.716 176.870 0.107 0.000 1.127 95 L CA 0.394 55.325 54.840 0.151 0.000 0.884 95 L CB -0.561 41.482 42.059 -0.028 0.000 1.065 95 L HN 0.581 nan 8.230 nan 0.000 0.457 96 G N 1.190 110.023 108.800 0.055 0.000 2.652 96 G HA2 -0.525 3.434 3.960 -0.000 0.000 0.318 96 G HA3 -0.525 3.434 3.960 -0.000 0.000 0.318 96 G C 1.200 176.100 174.900 -0.000 0.000 1.295 96 G CA 1.489 46.611 45.100 0.036 0.000 0.999 96 G HN 0.317 nan 8.290 nan 0.000 0.548 97 R N -1.145 119.378 120.500 0.038 0.000 2.170 97 R HA 0.146 4.486 4.340 -0.000 0.000 0.242 97 R C 2.827 179.130 176.300 0.005 0.000 1.145 97 R CA 2.634 58.751 56.100 0.029 0.000 0.984 97 R CB -0.957 29.386 30.300 0.072 0.000 0.869 97 R HN 1.417 nan 8.270 nan 0.000 0.455 98 L N 0.045 121.282 121.223 0.023 0.000 2.127 98 L HA 0.071 4.411 4.340 -0.000 0.000 0.211 98 L C 2.322 178.934 176.870 -0.430 0.000 1.089 98 L CA 2.207 57.001 54.840 -0.077 0.000 0.757 98 L CB -0.504 41.519 42.059 -0.061 0.000 0.899 98 L HN 0.378 nan 8.230 nan 0.000 0.434 99 G N -2.532 105.947 108.800 -0.535 0.000 2.921 99 G HA2 0.138 4.098 3.960 -0.000 0.000 0.213 99 G HA3 0.138 4.098 3.960 -0.000 0.000 0.213 99 G C 1.547 176.190 174.900 -0.428 0.000 1.143 99 G CA 0.388 44.913 45.100 -0.958 0.000 0.764 99 G HN 0.524 nan 8.290 nan 0.000 0.542 100 A N 1.478 124.161 122.820 -0.228 0.000 1.971 100 A HA 0.018 4.337 4.320 -0.000 0.000 0.222 100 A C 2.701 180.232 177.584 -0.089 0.000 1.182 100 A CA 2.546 54.512 52.037 -0.119 0.000 0.649 100 A CB -0.649 18.314 19.000 -0.062 0.000 0.818 100 A HN 0.809 nan 8.150 nan 0.000 0.458 101 A N -0.637 122.133 122.820 -0.083 0.000 1.968 101 A HA 0.007 4.327 4.320 -0.000 0.000 0.217 101 A C 1.449 179.016 177.584 -0.028 0.000 1.169 101 A CA 1.049 53.069 52.037 -0.028 0.000 0.638 101 A CB -0.087 18.920 19.000 0.013 0.000 0.812 101 A HN 0.578 nan 8.150 nan 0.000 0.446 102 R N -0.605 119.877 120.500 -0.030 0.000 2.644 102 R HA 0.219 4.559 4.340 -0.000 0.000 0.271 102 R C -2.507 173.780 176.300 -0.022 0.000 1.687 102 R CA -1.446 54.626 56.100 -0.048 0.000 1.655 102 R CB 0.730 30.946 30.300 -0.140 0.000 1.285 102 R HN 0.221 nan 8.270 nan 0.000 0.643 103 P HA -0.138 nan 4.420 nan 0.000 0.218 103 P C 0.993 178.171 177.300 -0.204 0.000 1.149 103 P CA 1.321 64.344 63.100 -0.129 0.000 0.817 103 P CB 0.275 31.913 31.700 -0.104 0.000 0.785 104 G N 0.472 109.135 108.800 -0.229 0.000 3.327 104 G HA2 0.108 4.068 3.960 -0.000 0.000 0.240 104 G HA3 0.108 4.068 3.960 -0.000 0.000 0.240 104 G C 0.390 174.956 174.900 -0.557 0.000 1.222 104 G CA -0.225 44.675 45.100 -0.334 0.000 0.871 104 G HN 0.164 nan 8.290 nan 0.000 0.525 105 L N 1.606 122.489 121.223 -0.568 0.000 2.410 105 L HA 0.421 4.761 4.340 -0.000 0.000 0.273 105 L C -0.276 176.198 176.870 -0.659 0.000 1.144 105 L CA 0.240 54.592 54.840 -0.814 0.000 0.863 105 L CB 0.567 42.007 42.059 -1.032 0.000 1.140 105 L HN 0.107 nan 8.230 nan 0.000 0.463 106 R N 3.829 123.981 120.500 -0.580 0.000 2.902 106 R HA 0.462 4.802 4.340 -0.000 0.000 0.258 106 R C -0.996 175.224 176.300 -0.132 0.000 1.071 106 R CA -1.162 54.744 56.100 -0.323 0.000 1.024 106 R CB 1.364 31.350 30.300 -0.523 0.000 1.184 106 R HN 0.431 nan 8.270 nan 0.000 0.492 107 L N 3.585 124.750 121.223 -0.096 0.000 2.268 107 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 107 L C -2.283 174.441 176.870 -0.244 0.000 1.064 107 L CA -1.995 52.702 54.840 -0.238 0.000 0.824 107 L CB 0.658 42.476 42.059 -0.400 0.000 1.202 107 L HN 0.291 nan 8.230 nan 0.000 0.433 108 P HA 0.187 nan 4.420 nan 0.000 0.264 108 P C 0.196 177.324 177.300 -0.287 0.000 1.229 108 P CA 0.099 62.979 63.100 -0.367 0.000 0.780 108 P CB 0.620 31.925 31.700 -0.658 0.000 0.808 109 G N 2.419 111.057 108.800 -0.271 0.000 2.783 109 G HA2 0.493 4.453 3.960 -0.000 0.000 0.182 109 G HA3 0.493 4.453 3.960 -0.000 0.000 0.182 109 G C -0.295 174.447 174.900 -0.263 0.000 1.516 109 G CA -0.128 44.820 45.100 -0.254 0.000 1.079 109 G HN 0.672 nan 8.290 nan 0.000 0.573 110 C N -3.849 115.305 119.300 -0.242 0.000 3.323 110 C HA 0.718 5.178 4.460 -0.000 0.000 0.324 110 C C 0.931 175.815 174.990 -0.177 0.000 1.428 110 C CA -0.434 58.450 59.018 -0.223 0.000 1.368 110 C CB 1.218 28.820 27.740 -0.231 0.000 1.731 110 C HN 0.500 nan 8.230 nan 0.000 0.455 111 V N 0.905 120.735 119.914 -0.140 0.000 3.565 111 V HA 0.254 4.374 4.120 -0.000 0.000 0.260 111 V C -0.091 175.981 176.094 -0.037 0.000 1.231 111 V CA 2.011 64.264 62.300 -0.079 0.000 1.100 111 V CB -0.028 31.768 31.823 -0.045 0.000 0.807 111 V HN 1.014 nan 8.190 nan 0.000 0.454 112 D N -1.801 118.569 120.400 -0.050 0.000 2.804 112 D HA 0.406 5.045 4.640 -0.000 0.000 0.209 112 D C 0.555 176.870 176.300 0.024 0.000 1.314 112 D CA 0.278 54.291 54.000 0.021 0.000 0.894 112 D CB 1.485 42.323 40.800 0.064 0.000 1.615 112 D HN 0.006 nan 8.370 nan 0.000 0.571 113 A N 3.208 126.088 122.820 0.100 0.000 1.940 113 A HA -0.101 4.219 4.320 -0.000 0.000 0.219 113 A C 1.839 179.611 177.584 0.313 0.000 1.176 113 A CA 1.513 53.659 52.037 0.183 0.000 0.631 113 A CB -0.848 18.337 19.000 0.309 0.000 0.814 113 A HN 0.655 nan 8.150 nan 0.000 0.446 114 F N 0.889 120.938 119.950 0.165 0.000 2.134 114 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 114 F C 2.076 177.943 175.800 0.113 0.000 1.097 114 F CA 1.988 60.069 58.000 0.135 0.000 1.264 114 F CB -0.394 38.675 39.000 0.116 0.000 1.001 114 F HN 0.447 nan 8.300 nan 0.000 0.479 115 E N -0.270 119.759 120.200 -0.284 0.000 2.077 115 E HA -0.310 4.039 4.350 -0.000 0.000 0.193 115 E C 2.173 178.503 176.600 -0.450 0.000 0.989 115 E CA 1.291 57.351 56.400 -0.566 0.000 0.800 115 E CB -0.272 29.026 29.700 -0.670 0.000 0.746 115 E HN 0.437 nan 8.360 nan 0.000 0.452 116 Q N 0.266 119.932 119.800 -0.224 0.000 2.167 116 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 116 Q C 1.863 177.878 176.000 0.024 0.000 0.970 116 Q CA 1.843 57.565 55.803 -0.136 0.000 0.855 116 Q CB -0.750 27.874 28.738 -0.190 0.000 0.911 116 Q HN 0.353 nan 8.270 nan 0.000 0.438 117 G N -0.355 108.501 108.800 0.092 0.000 2.433 117 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.216 117 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.216 117 G C 1.472 176.303 174.900 -0.116 0.000 1.186 117 G CA 1.053 46.090 45.100 -0.106 0.000 0.779 117 G HN 0.289 nan 8.290 nan 0.000 0.543 118 V N 1.043 120.822 119.914 -0.225 0.000 2.231 118 V HA -0.313 3.807 4.120 -0.000 0.000 0.250 118 V C 2.959 179.072 176.094 0.030 0.000 1.058 118 V CA 2.537 64.778 62.300 -0.100 0.000 1.022 118 V CB -0.625 31.173 31.823 -0.042 0.000 0.640 118 V HN 0.347 nan 8.190 nan 0.000 0.445 119 R N -0.106 120.409 120.500 0.024 0.000 2.103 119 R HA -0.208 4.132 4.340 -0.000 0.000 0.242 119 R C 2.425 178.823 176.300 0.163 0.000 1.142 119 R CA 1.634 57.782 56.100 0.080 0.000 0.960 119 R CB -0.741 29.562 30.300 0.006 0.000 0.858 119 R HN 0.584 nan 8.270 nan 0.000 0.439 120 A N 1.258 124.171 122.820 0.155 0.000 1.883 120 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 120 A C 2.186 179.986 177.584 0.361 0.000 1.186 120 A CA 1.473 53.682 52.037 0.287 0.000 0.624 120 A CB -0.588 18.505 19.000 0.155 0.000 0.822 120 A HN 0.211 nan 8.150 nan 0.000 0.444 121 I N -0.273 120.422 120.570 0.208 0.000 2.127 121 I HA -0.257 3.913 4.170 -0.000 0.000 0.241 121 I C 1.921 178.137 176.117 0.165 0.000 1.075 121 I CA 1.295 62.706 61.300 0.186 0.000 1.334 121 I CB -0.345 37.719 38.000 0.106 0.000 1.040 121 I HN 0.258 nan 8.210 nan 0.000 0.405 122 L N 0.479 121.782 121.223 0.133 0.000 2.610 122 L HA 0.022 4.362 4.340 -0.000 0.000 0.232 122 L C 1.968 178.891 176.870 0.088 0.000 1.149 122 L CA 0.402 55.297 54.840 0.091 0.000 0.872 122 L CB -0.691 41.418 42.059 0.083 0.000 0.992 122 L HN 0.285 nan 8.230 nan 0.000 0.447 123 G N -1.041 107.864 108.800 0.177 0.000 3.189 123 G HA2 0.085 4.045 3.960 -0.000 0.000 0.225 123 G HA3 0.085 4.045 3.960 -0.000 0.000 0.225 123 G C 0.514 175.392 174.900 -0.035 0.000 1.159 123 G CA -0.333 44.868 45.100 0.168 0.000 0.763 123 G HN 0.283 nan 8.290 nan 0.000 0.549 124 Q N -0.430 119.307 119.800 -0.105 0.000 2.340 124 Q HA 0.443 4.783 4.340 -0.000 0.000 0.249 124 Q C 0.955 176.744 176.000 -0.352 0.000 0.957 124 Q CA -0.406 55.154 55.803 -0.404 0.000 0.882 124 Q CB 1.782 30.415 28.738 -0.176 0.000 1.235 124 Q HN 0.096 nan 8.270 nan 0.000 0.439 125 L N 1.553 122.498 121.223 -0.464 0.000 3.459 125 L HA -0.354 3.986 4.340 -0.000 0.000 0.341 125 L C 0.316 176.985 176.870 -0.336 0.000 4.327 125 L CA 2.381 57.003 54.840 -0.364 0.000 0.827 125 L CB -1.733 40.178 42.059 -0.247 0.000 3.452 125 L HN 0.601 nan 8.230 nan 0.000 0.712 126 V N -0.469 119.295 119.914 -0.251 0.000 3.319 126 V HA 0.534 4.654 4.120 -0.000 0.000 0.303 126 V C 1.051 177.013 176.094 -0.219 0.000 1.094 126 V CA -0.165 62.010 62.300 -0.209 0.000 1.106 126 V CB 0.949 32.688 31.823 -0.138 0.000 1.099 126 V HN 0.930 nan 8.190 nan 0.000 0.476 127 S N 1.261 116.849 115.700 -0.186 0.000 2.600 127 S HA 0.241 4.711 4.470 -0.000 0.000 0.265 127 S C 0.965 175.478 174.600 -0.145 0.000 1.325 127 S CA -0.057 58.040 58.200 -0.173 0.000 1.002 127 S CB 1.152 64.268 63.200 -0.141 0.000 0.921 127 S HN 1.050 nan 8.310 nan 0.000 0.554 128 V N 1.464 121.286 119.914 -0.154 0.000 2.568 128 V HA -0.168 3.952 4.120 -0.000 0.000 0.253 128 V C 2.783 178.810 176.094 -0.111 0.000 1.072 128 V CA 2.151 64.363 62.300 -0.147 0.000 1.084 128 V CB -1.991 29.718 31.823 -0.189 0.000 0.676 128 V HN 0.989 nan 8.190 nan 0.000 0.469 129 A N -0.704 122.056 122.820 -0.099 0.000 1.930 129 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 129 A C 2.207 179.754 177.584 -0.061 0.000 1.176 129 A CA 1.742 53.734 52.037 -0.075 0.000 0.632 129 A CB -0.337 18.622 19.000 -0.067 0.000 0.819 129 A HN 0.493 nan 8.150 nan 0.000 0.445 130 M N -0.661 118.898 119.600 -0.068 0.000 2.288 130 M HA 0.066 4.546 4.480 -0.000 0.000 0.266 130 M C 2.134 178.409 176.300 -0.042 0.000 1.072 130 M CA 1.172 56.439 55.300 -0.055 0.000 1.132 130 M CB -0.073 32.486 32.600 -0.068 0.000 1.386 130 M HN 0.395 nan 8.290 nan 0.000 0.432 131 A N 0.260 123.052 122.820 -0.047 0.000 1.930 131 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 131 A C 2.242 179.828 177.584 0.003 0.000 1.175 131 A CA 1.665 53.692 52.037 -0.017 0.000 0.627 131 A CB -0.988 18.003 19.000 -0.015 0.000 0.815 131 A HN 0.606 nan 8.150 nan 0.000 0.443 132 A N -0.373 122.438 122.820 -0.015 0.000 1.898 132 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 132 A C 2.380 179.968 177.584 0.007 0.000 1.181 132 A CA 2.612 54.647 52.037 -0.003 0.000 0.620 132 A CB -0.829 18.154 19.000 -0.028 0.000 0.819 132 A HN 0.660 nan 8.150 nan 0.000 0.442 133 K N -0.652 119.744 120.400 -0.007 0.000 2.057 133 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 133 K C 1.838 178.442 176.600 0.006 0.000 1.050 133 K CA 1.599 57.883 56.287 -0.005 0.000 0.935 133 K CB -1.066 31.425 32.500 -0.016 0.000 0.715 133 K HN 0.291 nan 8.250 nan 0.000 0.439 134 L N 1.468 122.696 121.223 0.009 0.000 1.989 134 L HA -0.115 4.225 4.340 -0.000 0.000 0.211 134 L C 2.793 179.687 176.870 0.041 0.000 1.071 134 L CA 2.411 57.263 54.840 0.021 0.000 0.749 134 L CB -0.945 41.126 42.059 0.020 0.000 0.890 134 L HN 0.440 nan 8.230 nan 0.000 0.431 135 T N -0.534 114.057 114.554 0.061 0.000 2.833 135 T HA -0.181 4.169 4.350 -0.000 0.000 0.269 135 T C 1.951 176.695 174.700 0.074 0.000 1.054 135 T CA 1.197 63.358 62.100 0.103 0.000 1.135 135 T CB -0.360 68.609 68.868 0.168 0.000 0.869 135 T HN 0.423 nan 8.240 nan 0.000 0.466 136 A N 1.781 124.633 122.820 0.053 0.000 1.873 136 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 136 A C 2.384 179.972 177.584 0.007 0.000 1.186 136 A CA 1.332 53.389 52.037 0.032 0.000 0.616 136 A CB -0.467 18.545 19.000 0.019 0.000 0.823 136 A HN 0.396 nan 8.150 nan 0.000 0.442 137 R N -0.724 119.781 120.500 0.008 0.000 2.081 137 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 137 R C 2.004 178.308 176.300 0.006 0.000 1.131 137 R CA 1.487 57.586 56.100 -0.001 0.000 0.960 137 R CB -0.581 29.722 30.300 0.005 0.000 0.856 137 R HN 0.370 nan 8.270 nan 0.000 0.436 138 V N 0.876 120.811 119.914 0.035 0.000 2.407 138 V HA -0.246 3.873 4.120 -0.000 0.000 0.248 138 V C 2.364 178.478 176.094 0.033 0.000 1.055 138 V CA 1.960 64.317 62.300 0.095 0.000 1.049 138 V CB -0.635 31.220 31.823 0.053 0.000 0.662 138 V HN 0.436 nan 8.190 nan 0.000 0.455 139 A N -0.865 121.904 122.820 -0.084 0.000 1.873 139 A HA -0.275 4.045 4.320 -0.000 0.000 0.215 139 A C 2.141 179.686 177.584 -0.066 0.000 1.186 139 A CA 1.931 53.880 52.037 -0.147 0.000 0.616 139 A CB -0.551 18.380 19.000 -0.116 0.000 0.823 139 A HN 0.505 nan 8.150 nan 0.000 0.442 140 Q N -1.280 118.490 119.800 -0.050 0.000 2.226 140 Q HA -0.087 4.253 4.340 -0.000 0.000 0.204 140 Q C 1.815 177.752 176.000 -0.104 0.000 0.975 140 Q CA 1.326 57.095 55.803 -0.056 0.000 0.866 140 Q CB -0.211 28.499 28.738 -0.048 0.000 0.915 140 Q HN 0.579 nan 8.270 nan 0.000 0.440 141 L N -1.808 119.319 121.223 -0.160 0.000 2.249 141 L HA 0.021 4.360 4.340 -0.000 0.000 0.207 141 L C 0.615 177.152 176.870 -0.555 0.000 1.090 141 L CA 1.479 56.094 54.840 -0.375 0.000 0.802 141 L CB 0.111 41.878 42.059 -0.487 0.000 0.947 141 L HN 0.207 nan 8.230 nan 0.000 0.453 142 Y N -1.380 118.883 120.300 -0.062 0.000 2.471 142 Y HA 0.482 5.032 4.550 -0.000 0.000 0.249 142 Y C 1.441 177.308 175.900 -0.055 0.000 1.116 142 Y CA -0.248 57.819 58.100 -0.055 0.000 1.240 142 Y CB -0.243 38.181 38.460 -0.060 0.000 1.251 142 Y HN 0.050 nan 8.280 nan 0.000 0.527 143 G N 0.642 109.466 108.800 0.041 0.000 2.588 143 G HA2 0.452 4.412 3.960 -0.000 0.000 0.281 143 G HA3 0.452 4.412 3.960 -0.000 0.000 0.281 143 G C -0.583 174.343 174.900 0.044 0.000 1.236 143 G CA -0.502 44.617 45.100 0.031 0.000 0.969 143 G HN 0.193 nan 8.290 nan 0.000 0.504 144 E N -0.194 120.044 120.200 0.063 0.000 2.222 144 E HA 0.314 4.664 4.350 -0.000 0.000 0.267 144 E C -0.406 176.241 176.600 0.078 0.000 0.884 144 E CA -0.689 55.748 56.400 0.062 0.000 0.764 144 E CB 2.328 32.068 29.700 0.066 0.000 1.169 144 E HN 0.370 nan 8.360 nan 0.000 0.413 145 R N 1.696 122.238 120.500 0.070 0.000 2.679 145 R HA 0.301 4.641 4.340 -0.000 0.000 0.269 145 R C 0.137 176.505 176.300 0.113 0.000 1.076 145 R CA -0.458 55.699 56.100 0.094 0.000 1.160 145 R CB 0.513 30.857 30.300 0.073 0.000 1.054 145 R HN 0.357 nan 8.270 nan 0.000 0.507 146 L N 1.776 123.095 121.223 0.160 0.000 2.417 146 L HA 0.004 4.344 4.340 -0.000 0.000 0.268 146 L C 1.139 178.092 176.870 0.138 0.000 1.158 146 L CA -0.191 54.752 54.840 0.172 0.000 0.819 146 L CB 0.733 42.946 42.059 0.257 0.000 1.112 146 L HN 0.618 nan 8.230 nan 0.000 0.458 147 D N 0.825 121.288 120.400 0.105 0.000 2.103 147 D HA -0.132 4.508 4.640 -0.000 0.000 0.199 147 D C 0.999 177.312 176.300 0.021 0.000 0.978 147 D CA 1.528 55.562 54.000 0.057 0.000 0.829 147 D CB 0.115 40.939 40.800 0.040 0.000 0.981 147 D HN 0.580 nan 8.370 nan 0.000 0.464 148 D N -1.202 119.205 120.400 0.011 0.000 2.340 148 D HA 0.055 4.695 4.640 -0.000 0.000 0.220 148 D C -0.241 175.778 176.300 -0.468 0.000 1.039 148 D CA 0.194 54.081 54.000 -0.188 0.000 0.866 148 D CB 0.069 40.757 40.800 -0.187 0.000 0.913 148 D HN 0.129 nan 8.370 nan 0.000 0.523 149 F N -0.818 119.181 119.950 0.081 0.000 2.766 149 F HA 0.275 4.802 4.527 -0.000 0.000 0.355 149 F C -1.934 173.959 175.800 0.155 0.000 1.434 149 F CA -1.916 56.162 58.000 0.130 0.000 1.139 149 F CB 1.803 40.892 39.000 0.147 0.000 1.816 149 F HN -0.199 nan 8.300 nan 0.000 0.600 150 P HA -0.272 nan 4.420 nan 0.000 0.218 150 P C 1.657 179.027 177.300 0.117 0.000 1.150 150 P CA 1.740 64.913 63.100 0.120 0.000 0.841 150 P CB 0.217 31.951 31.700 0.057 0.000 0.784 151 E N -1.087 119.193 120.200 0.133 0.000 2.150 151 E HA -0.177 4.172 4.350 -0.000 0.000 0.193 151 E C 0.341 176.891 176.600 -0.082 0.000 0.985 151 E CA 1.033 57.435 56.400 0.004 0.000 0.814 151 E CB -0.956 28.719 29.700 -0.042 0.000 0.752 151 E HN 0.284 nan 8.360 nan 0.000 0.466 152 Y N 0.443 120.806 120.300 0.105 0.000 2.316 152 Y HA 0.492 5.042 4.550 -0.000 0.000 0.324 152 Y C 0.569 176.517 175.900 0.081 0.000 1.267 152 Y CA -0.628 57.521 58.100 0.083 0.000 1.311 152 Y CB 1.219 39.725 38.460 0.076 0.000 1.267 152 Y HN -0.033 nan 8.280 nan 0.000 0.516 153 I N 0.926 121.642 120.570 0.244 0.000 2.686 153 I HA 0.437 4.607 4.170 -0.000 0.000 0.295 153 I C -1.225 175.005 176.117 0.188 0.000 1.114 153 I CA -0.587 60.813 61.300 0.166 0.000 1.038 153 I CB 1.055 39.112 38.000 0.096 0.000 1.238 153 I HN 0.601 nan 8.210 nan 0.000 0.420 154 C N 5.609 125.006 119.300 0.163 0.000 2.534 154 C HA 0.303 4.763 4.460 -0.000 0.000 0.385 154 C C 0.211 175.321 174.990 0.200 0.000 1.264 154 C CA -0.266 58.864 59.018 0.187 0.000 2.342 154 C CB 0.352 28.188 27.740 0.160 0.000 2.564 154 C HN 0.612 nan 8.230 nan 0.000 0.603 155 F N 3.719 123.740 119.950 0.118 0.000 2.471 155 F HA 0.301 4.827 4.527 -0.000 0.000 0.353 155 F C -1.697 174.195 175.800 0.153 0.000 1.113 155 F CA -1.551 56.522 58.000 0.120 0.000 1.262 155 F CB 0.277 39.339 39.000 0.104 0.000 1.146 155 F HN 0.460 nan 8.300 nan 0.000 0.578 156 P HA -0.024 nan 4.420 nan 0.000 0.263 156 P C -0.815 176.647 177.300 0.271 0.000 1.168 156 P CA 0.247 63.323 63.100 -0.040 0.000 0.759 156 P CB 0.211 31.797 31.700 -0.190 0.000 0.782 157 T N 0.910 115.589 114.554 0.209 0.000 2.922 157 T HA 0.333 4.683 4.350 -0.000 0.000 0.285 157 T C -1.936 172.769 174.700 0.008 0.000 1.005 157 T CA -2.107 60.102 62.100 0.183 0.000 1.061 157 T CB 0.979 69.898 68.868 0.084 0.000 1.007 157 T HN 0.098 nan 8.240 nan 0.000 0.502 158 P HA -0.242 nan 4.420 nan 0.000 0.216 158 P C 2.025 179.148 177.300 -0.294 0.000 1.157 158 P CA 1.331 63.995 63.100 -0.726 0.000 0.880 158 P CB -0.004 31.151 31.700 -0.908 0.000 0.791 159 Q N -0.159 119.532 119.800 -0.182 0.000 2.045 159 Q HA -0.235 4.105 4.340 -0.000 0.000 0.206 159 Q C 2.194 178.151 176.000 -0.071 0.000 0.991 159 Q CA 1.721 57.461 55.803 -0.106 0.000 0.851 159 Q CB -1.283 27.416 28.738 -0.065 0.000 0.911 159 Q HN 0.155 nan 8.270 nan 0.000 0.418 160 R N 1.010 121.486 120.500 -0.040 0.000 2.073 160 R HA 0.025 4.365 4.340 -0.000 0.000 0.234 160 R C 2.528 178.771 176.300 -0.096 0.000 1.134 160 R CA 1.203 57.299 56.100 -0.007 0.000 0.952 160 R CB -0.633 29.703 30.300 0.061 0.000 0.850 160 R HN 0.357 nan 8.270 nan 0.000 0.433 161 L N -0.432 120.714 121.223 -0.128 0.000 2.141 161 L HA -0.061 4.279 4.340 -0.000 0.000 0.209 161 L C 2.285 179.069 176.870 -0.144 0.000 1.094 161 L CA 1.174 55.891 54.840 -0.205 0.000 0.763 161 L CB -0.522 41.535 42.059 -0.005 0.000 0.908 161 L HN 0.319 nan 8.230 nan 0.000 0.437 162 A N -0.260 122.496 122.820 -0.107 0.000 2.067 162 A HA -0.027 4.293 4.320 -0.000 0.000 0.219 162 A C 2.377 179.922 177.584 -0.065 0.000 1.158 162 A CA 1.459 53.445 52.037 -0.086 0.000 0.661 162 A CB -0.348 18.591 19.000 -0.102 0.000 0.801 162 A HN 0.396 nan 8.150 nan 0.000 0.452 163 A N -0.426 122.357 122.820 -0.062 0.000 2.081 163 A HA 0.594 4.914 4.320 -0.000 0.000 0.214 163 A C 1.494 179.070 177.584 -0.013 0.000 1.158 163 A CA 0.728 52.749 52.037 -0.027 0.000 0.724 163 A CB -0.827 18.171 19.000 -0.004 0.000 0.826 163 A HN 1.043 nan 8.150 nan 0.000 0.463 164 A N 0.676 123.458 122.820 -0.062 0.000 2.577 164 A HA 0.255 4.575 4.320 -0.000 0.000 0.233 164 A C 0.019 177.613 177.584 0.017 0.000 1.076 164 A CA 0.587 52.604 52.037 -0.034 0.000 0.767 164 A CB -0.154 18.649 19.000 -0.328 0.000 1.017 164 A HN 0.418 nan 8.150 nan 0.000 0.511 165 D N 1.333 121.781 120.400 0.080 0.000 2.280 165 D HA 0.411 5.051 4.640 -0.000 0.000 0.243 165 D C -1.736 174.596 176.300 0.054 0.000 1.129 165 D CA -1.917 52.118 54.000 0.059 0.000 0.848 165 D CB 1.144 41.984 40.800 0.067 0.000 1.107 165 D HN 0.082 nan 8.370 nan 0.000 0.471 166 P HA -0.210 nan 4.420 nan 0.000 0.216 166 P C 1.021 178.343 177.300 0.037 0.000 1.157 166 P CA 1.610 64.727 63.100 0.028 0.000 0.880 166 P CB 0.182 31.893 31.700 0.019 0.000 0.791 167 Q N -0.978 118.842 119.800 0.035 0.000 2.181 167 Q HA -0.134 4.206 4.340 -0.000 0.000 0.205 167 Q C 2.222 178.249 176.000 0.045 0.000 0.980 167 Q CA 1.601 57.423 55.803 0.032 0.000 0.862 167 Q CB -0.707 28.045 28.738 0.024 0.000 0.905 167 Q HN 0.206 nan 8.270 nan 0.000 0.429 168 A N 0.464 123.324 122.820 0.067 0.000 1.933 168 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 168 A C 1.974 179.629 177.584 0.118 0.000 1.175 168 A CA 1.033 53.124 52.037 0.091 0.000 0.628 168 A CB -0.437 18.647 19.000 0.140 0.000 0.814 168 A HN 0.297 nan 8.150 nan 0.000 0.444 169 L N -0.927 120.373 121.223 0.128 0.000 2.095 169 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 169 L C 2.589 179.501 176.870 0.070 0.000 1.080 169 L CA 1.435 56.350 54.840 0.124 0.000 0.759 169 L CB -0.359 41.750 42.059 0.084 0.000 0.914 169 L HN 0.413 nan 8.230 nan 0.000 0.439 170 K N 0.968 121.397 120.400 0.049 0.000 2.009 170 K HA -0.216 4.103 4.320 -0.000 0.000 0.210 170 K C 1.847 178.461 176.600 0.024 0.000 1.049 170 K CA 1.665 57.970 56.287 0.029 0.000 0.929 170 K CB -0.181 32.332 32.500 0.022 0.000 0.714 170 K HN 0.267 nan 8.250 nan 0.000 0.440 171 A N 1.032 123.867 122.820 0.025 0.000 2.292 171 A HA -0.062 4.258 4.320 -0.000 0.000 0.209 171 A C 1.663 179.254 177.584 0.012 0.000 1.209 171 A CA 0.848 52.894 52.037 0.015 0.000 0.746 171 A CB -0.477 18.530 19.000 0.013 0.000 0.764 171 A HN 0.356 nan 8.150 nan 0.000 0.492 172 L N -2.193 119.043 121.223 0.022 0.000 2.585 172 L HA 0.272 4.612 4.340 -0.000 0.000 0.226 172 L C 1.484 178.359 176.870 0.009 0.000 1.113 172 L CA 0.630 55.480 54.840 0.017 0.000 0.876 172 L CB 0.148 42.229 42.059 0.037 0.000 1.072 172 L HN 0.543 nan 8.230 nan 0.000 0.468 173 G N 1.007 109.811 108.800 0.006 0.000 2.147 173 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.128 173 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.128 173 G C -0.030 174.868 174.900 -0.005 0.000 1.026 173 G CA 0.033 45.132 45.100 -0.003 0.000 0.693 173 G HN 0.256 nan 8.290 nan 0.000 0.499 174 M N -1.274 118.328 119.600 0.003 0.000 2.591 174 M HA 0.842 5.322 4.480 -0.000 0.000 0.306 174 M C -3.057 173.244 176.300 0.002 0.000 1.190 174 M CA -2.382 52.919 55.300 0.001 0.000 0.889 174 M CB 1.690 34.298 32.600 0.013 0.000 1.728 174 M HN -0.132 nan 8.290 nan 0.000 0.458 175 P HA 0.058 nan 4.420 nan 0.000 0.269 175 P C 0.384 177.688 177.300 0.006 0.000 1.215 175 P CA -0.458 62.640 63.100 -0.003 0.000 0.780 175 P CB 0.608 32.301 31.700 -0.010 0.000 0.898 176 L N 3.148 124.374 121.223 0.006 0.000 2.083 176 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 176 L C 1.782 178.660 176.870 0.012 0.000 1.083 176 L CA 1.982 56.828 54.840 0.010 0.000 0.752 176 L CB -0.668 41.396 42.059 0.007 0.000 0.899 176 L HN 0.176 nan 8.230 nan 0.000 0.433 177 K N -0.266 120.140 120.400 0.009 0.000 2.103 177 K HA -0.198 4.122 4.320 -0.000 0.000 0.207 177 K C 2.329 178.943 176.600 0.023 0.000 1.048 177 K CA 1.429 57.723 56.287 0.012 0.000 0.930 177 K CB -0.371 32.134 32.500 0.009 0.000 0.716 177 K HN 0.263 nan 8.250 nan 0.000 0.444 178 R N 0.770 121.284 120.500 0.023 0.000 2.066 178 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 178 R C 2.216 178.539 176.300 0.039 0.000 1.131 178 R CA 1.487 57.607 56.100 0.034 0.000 0.955 178 R CB -0.569 29.745 30.300 0.024 0.000 0.851 178 R HN 0.224 nan 8.270 nan 0.000 0.432 179 A N 0.617 123.455 122.820 0.031 0.000 1.883 179 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 179 A C 1.944 179.547 177.584 0.030 0.000 1.186 179 A CA 1.807 53.862 52.037 0.029 0.000 0.624 179 A CB -0.538 18.479 19.000 0.027 0.000 0.822 179 A HN 0.468 nan 8.150 nan 0.000 0.444 180 E N -0.355 119.862 120.200 0.030 0.000 2.153 180 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 180 E C 2.269 178.906 176.600 0.061 0.000 0.988 180 E CA 0.815 57.235 56.400 0.033 0.000 0.811 180 E CB -0.280 29.430 29.700 0.018 0.000 0.746 180 E HN 0.633 nan 8.360 nan 0.000 0.466 181 A N 1.184 124.044 122.820 0.067 0.000 1.933 181 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 181 A C 2.165 179.831 177.584 0.137 0.000 1.175 181 A CA 1.029 53.130 52.037 0.107 0.000 0.628 181 A CB -0.555 18.502 19.000 0.095 0.000 0.814 181 A HN 0.135 nan 8.150 nan 0.000 0.444 182 L N -0.693 120.588 121.223 0.097 0.000 2.056 182 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 182 L C 2.437 179.373 176.870 0.110 0.000 1.078 182 L CA 1.149 56.049 54.840 0.100 0.000 0.749 182 L CB -0.548 41.544 42.059 0.055 0.000 0.901 182 L HN 0.364 nan 8.230 nan 0.000 0.433 183 I N -0.757 119.854 120.570 0.067 0.000 2.286 183 I HA -0.311 3.858 4.170 -0.000 0.000 0.248 183 I C 2.587 178.735 176.117 0.052 0.000 1.115 183 I CA 1.280 62.601 61.300 0.036 0.000 1.392 183 I CB -0.354 37.656 38.000 0.016 0.000 1.065 183 I HN 0.311 nan 8.210 nan 0.000 0.418 184 H N 0.936 119.999 119.070 -0.012 0.000 2.363 184 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 184 H C 1.960 177.259 175.328 -0.050 0.000 1.074 184 H CA 1.388 57.399 56.048 -0.063 0.000 1.354 184 H CB 0.001 29.716 29.762 -0.078 0.000 1.397 184 H HN 0.181 nan 8.280 nan 0.000 0.516 185 L N 0.309 121.577 121.223 0.074 0.000 2.046 185 L HA -0.065 4.275 4.340 -0.000 0.000 0.208 185 L C 2.405 179.343 176.870 0.113 0.000 1.077 185 L CA 1.895 56.812 54.840 0.128 0.000 0.747 185 L CB -0.964 41.233 42.059 0.229 0.000 0.896 185 L HN 0.370 nan 8.230 nan 0.000 0.432 186 A N -0.511 122.383 122.820 0.123 0.000 1.933 186 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 186 A C 2.094 179.550 177.584 -0.213 0.000 1.175 186 A CA 2.089 54.068 52.037 -0.097 0.000 0.628 186 A CB -0.991 17.972 19.000 -0.061 0.000 0.814 186 A HN 0.683 nan 8.150 nan 0.000 0.444 187 N N -0.353 118.229 118.700 -0.197 0.000 2.396 187 N HA 0.046 4.786 4.740 -0.000 0.000 0.180 187 N C 1.723 177.079 175.510 -0.257 0.000 1.028 187 N CA 0.743 53.660 53.050 -0.222 0.000 0.893 187 N CB -0.130 38.225 38.487 -0.221 0.000 0.967 187 N HN 0.513 nan 8.380 nan 0.000 0.440 188 A N 0.724 123.359 122.820 -0.308 0.000 1.930 188 A HA 0.178 4.498 4.320 -0.000 0.000 0.215 188 A C 2.244 179.783 177.584 -0.075 0.000 1.176 188 A CA 1.210 53.106 52.037 -0.235 0.000 0.632 188 A CB -0.523 18.337 19.000 -0.233 0.000 0.819 188 A HN 0.300 nan 8.150 nan 0.000 0.445 189 A N 0.063 122.836 122.820 -0.079 0.000 1.873 189 A HA 0.004 4.323 4.320 -0.000 0.000 0.215 189 A C 2.140 179.656 177.584 -0.112 0.000 1.186 189 A CA 1.333 53.326 52.037 -0.074 0.000 0.616 189 A CB -0.648 18.215 19.000 -0.228 0.000 0.823 189 A HN 0.439 nan 8.150 nan 0.000 0.442 190 L N -0.282 120.841 121.223 -0.167 0.000 1.990 190 L HA -0.268 4.072 4.340 -0.000 0.000 0.213 190 L C 2.684 179.506 176.870 -0.081 0.000 1.072 190 L CA 2.243 57.005 54.840 -0.131 0.000 0.755 190 L CB -0.620 41.357 42.059 -0.137 0.000 0.889 190 L HN 0.785 nan 8.230 nan 0.000 0.432 191 E N -0.363 119.791 120.200 -0.078 0.000 2.478 191 E HA 0.048 4.397 4.350 -0.000 0.000 0.194 191 E C 1.277 177.865 176.600 -0.020 0.000 1.045 191 E CA 0.675 57.045 56.400 -0.049 0.000 0.868 191 E CB 0.316 29.981 29.700 -0.059 0.000 0.885 191 E HN 0.390 nan 8.360 nan 0.000 0.505 192 G N 0.184 108.981 108.800 -0.006 0.000 2.144 192 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 192 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 192 G C 0.813 175.753 174.900 0.066 0.000 0.988 192 G CA 0.361 45.480 45.100 0.033 0.000 0.659 192 G HN 0.286 nan 8.290 nan 0.000 0.522 193 T N -0.218 114.375 114.554 0.065 0.000 3.118 193 T HA 0.210 4.560 4.350 -0.000 0.000 0.260 193 T C 0.781 175.638 174.700 0.262 0.000 1.139 193 T CA 1.081 63.262 62.100 0.136 0.000 1.085 193 T CB 0.173 69.084 68.868 0.071 0.000 0.934 193 T HN 0.466 nan 8.240 nan 0.000 0.518 194 L N 3.114 124.472 121.223 0.226 0.000 2.283 194 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 194 L C -2.718 174.338 176.870 0.309 0.000 1.033 194 L CA -2.741 52.270 54.840 0.286 0.000 0.848 194 L CB 0.733 42.944 42.059 0.253 0.000 1.226 194 L HN -0.245 nan 8.230 nan 0.000 0.429 195 P HA 0.029 nan 4.420 nan 0.000 0.257 195 P C 0.428 178.031 177.300 0.505 0.000 1.189 195 P CA 0.253 63.554 63.100 0.335 0.000 0.780 195 P CB 0.367 32.221 31.700 0.257 0.000 0.772 196 M N 0.912 120.692 119.600 0.300 0.000 2.558 196 M HA 0.050 4.530 4.480 -0.000 0.000 0.255 196 M C 0.932 177.382 176.300 0.250 0.000 1.113 196 M CA 0.921 56.400 55.300 0.299 0.000 1.097 196 M CB -0.721 31.991 32.600 0.188 0.000 1.426 196 M HN 0.292 nan 8.290 nan 0.000 0.488 197 T N -0.556 114.073 114.554 0.125 0.000 2.883 197 T HA 0.494 4.844 4.350 -0.000 0.000 0.301 197 T C -0.668 173.822 174.700 -0.351 0.000 1.158 197 T CA -0.737 61.361 62.100 -0.003 0.000 1.007 197 T CB 1.785 70.639 68.868 -0.024 0.000 1.186 197 T HN 0.113 nan 8.240 nan 0.000 0.499 198 I N 5.117 125.466 120.570 -0.368 0.000 2.741 198 I HA 0.216 4.386 4.170 -0.000 0.000 0.288 198 I C -1.636 174.161 176.117 -0.533 0.000 1.192 198 I CA -1.162 59.766 61.300 -0.620 0.000 1.426 198 I CB 0.848 38.714 38.000 -0.223 0.000 1.367 198 I HN 0.551 nan 8.210 nan 0.000 0.563 199 P HA 0.223 nan 4.420 nan 0.000 0.280 199 P C 0.378 177.514 177.300 -0.274 0.000 1.272 199 P CA -0.491 62.355 63.100 -0.425 0.000 0.819 199 P CB 1.027 32.441 31.700 -0.476 0.000 1.122 200 G N -0.180 108.514 108.800 -0.176 0.000 2.422 200 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.218 200 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.218 200 G C 0.456 175.295 174.900 -0.102 0.000 1.140 200 G CA 0.610 45.639 45.100 -0.117 0.000 0.775 200 G HN 0.576 nan 8.290 nan 0.000 0.545 201 D N 0.360 120.695 120.400 -0.108 0.000 2.456 201 D HA 0.306 4.946 4.640 -0.000 0.000 0.287 201 D C 1.631 177.888 176.300 -0.073 0.000 1.186 201 D CA -0.469 53.489 54.000 -0.070 0.000 0.916 201 D CB 1.114 41.888 40.800 -0.044 0.000 1.029 201 D HN -0.048 nan 8.370 nan 0.000 0.498 202 V N 2.981 122.851 119.914 -0.073 0.000 2.278 202 V HA -0.331 3.789 4.120 -0.000 0.000 0.251 202 V C 2.004 178.152 176.094 0.089 0.000 1.062 202 V CA 1.949 64.243 62.300 -0.009 0.000 1.038 202 V CB -0.371 31.485 31.823 0.054 0.000 0.646 202 V HN 0.426 nan 8.190 nan 0.000 0.447 203 E N -0.256 119.977 120.200 0.054 0.000 2.038 203 E HA -0.254 4.096 4.350 -0.000 0.000 0.195 203 E C 2.273 178.910 176.600 0.062 0.000 1.000 203 E CA 1.347 57.784 56.400 0.061 0.000 0.803 203 E CB -0.491 29.229 29.700 0.033 0.000 0.750 203 E HN 0.436 nan 8.360 nan 0.000 0.448 204 Q N 0.205 120.027 119.800 0.036 0.000 2.124 204 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 204 Q C 2.118 178.152 176.000 0.056 0.000 0.977 204 Q CA 1.692 57.516 55.803 0.035 0.000 0.850 204 Q CB -0.380 28.366 28.738 0.013 0.000 0.901 204 Q HN 0.307 nan 8.270 nan 0.000 0.429 205 A N 0.371 123.229 122.820 0.064 0.000 1.877 205 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 205 A C 2.229 179.954 177.584 0.235 0.000 1.186 205 A CA 1.768 53.881 52.037 0.127 0.000 0.620 205 A CB -0.565 18.445 19.000 0.017 0.000 0.822 205 A HN 0.420 nan 8.150 nan 0.000 0.443 206 M N -0.876 118.880 119.600 0.259 0.000 2.117 206 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 206 M C 2.297 178.634 176.300 0.062 0.000 1.065 206 M CA 2.044 57.444 55.300 0.166 0.000 1.114 206 M CB -0.416 32.270 32.600 0.143 0.000 1.361 206 M HN 0.470 nan 8.290 nan 0.000 0.408 207 K N -0.074 120.366 120.400 0.066 0.000 2.113 207 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 207 K C 1.668 178.288 176.600 0.034 0.000 1.047 207 K CA 1.821 58.135 56.287 0.046 0.000 0.928 207 K CB -0.001 32.528 32.500 0.048 0.000 0.716 207 K HN 0.282 nan 8.250 nan 0.000 0.446 208 T N 1.268 115.843 114.554 0.036 0.000 2.896 208 T HA -0.003 4.347 4.350 -0.000 0.000 0.263 208 T C 1.657 176.296 174.700 -0.103 0.000 1.050 208 T CA 0.518 62.641 62.100 0.037 0.000 1.140 208 T CB 0.015 68.931 68.868 0.080 0.000 0.877 208 T HN 0.163 nan 8.240 nan 0.000 0.457 209 L N 0.987 122.065 121.223 -0.242 0.000 2.191 209 L HA -0.075 4.265 4.340 -0.000 0.000 0.212 209 L C 2.434 179.049 176.870 -0.425 0.000 1.103 209 L CA 1.224 55.663 54.840 -0.667 0.000 0.769 209 L CB -0.319 41.478 42.059 -0.437 0.000 0.908 209 L HN 0.343 nan 8.230 nan 0.000 0.438 210 Q N -1.248 118.467 119.800 -0.142 0.000 2.482 210 Q HA -0.105 4.235 4.340 -0.000 0.000 0.209 210 Q C 1.723 177.751 176.000 0.046 0.000 0.961 210 Q CA 1.340 57.125 55.803 -0.029 0.000 0.945 210 Q CB 0.127 28.872 28.738 0.012 0.000 1.012 210 Q HN 0.575 nan 8.270 nan 0.000 0.515 211 T N -2.819 111.797 114.554 0.102 0.000 3.044 211 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 211 T C 0.381 175.268 174.700 0.311 0.000 1.081 211 T CA -0.295 61.920 62.100 0.191 0.000 1.040 211 T CB 0.047 69.041 68.868 0.210 0.000 0.962 211 T HN -0.122 nan 8.240 nan 0.000 0.506 212 F N 3.778 123.752 119.950 0.040 0.000 2.459 212 F HA 0.419 4.946 4.527 -0.000 0.000 0.346 212 F C -1.827 173.926 175.800 -0.079 0.000 1.128 212 F CA -3.244 54.765 58.000 0.016 0.000 1.268 212 F CB 0.013 39.115 39.000 0.170 0.000 1.161 212 F HN 0.018 nan 8.300 nan 0.000 0.583 213 P HA 0.173 nan 4.420 nan 0.000 0.274 213 P C 0.568 177.901 177.300 0.056 0.000 1.231 213 P CA 0.378 63.449 63.100 -0.047 0.000 0.790 213 P CB 0.959 32.556 31.700 -0.172 0.000 0.951 214 G N 1.834 110.665 108.800 0.052 0.000 2.196 214 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.268 214 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.268 214 G C 0.091 175.051 174.900 0.099 0.000 0.975 214 G CA 0.077 45.220 45.100 0.071 0.000 0.648 214 G HN 0.535 nan 8.290 nan 0.000 0.538 215 I N 1.346 121.981 120.570 0.109 0.000 2.355 215 I HA 0.593 4.763 4.170 -0.000 0.000 0.288 215 I C 1.010 177.177 176.117 0.083 0.000 0.999 215 I CA -0.194 61.163 61.300 0.095 0.000 1.163 215 I CB 1.490 39.519 38.000 0.048 0.000 1.316 215 I HN 0.154 nan 8.210 nan 0.000 0.454 216 G N 4.194 113.063 108.800 0.116 0.000 2.971 216 G HA2 0.321 4.281 3.960 -0.000 0.000 0.235 216 G HA3 0.321 4.281 3.960 -0.000 0.000 0.235 216 G C 0.564 175.538 174.900 0.122 0.000 1.351 216 G CA -0.467 44.701 45.100 0.113 0.000 1.039 216 G HN 0.589 nan 8.290 nan 0.000 0.563 217 R N -1.438 119.141 120.500 0.132 0.000 2.073 217 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 217 R C 2.140 178.536 176.300 0.161 0.000 1.134 217 R CA 2.092 58.266 56.100 0.123 0.000 0.952 217 R CB -0.496 29.875 30.300 0.118 0.000 0.850 217 R HN 0.631 nan 8.270 nan 0.000 0.433 218 W N 0.707 122.037 121.300 0.051 0.000 2.355 218 W HA -0.162 4.498 4.660 -0.000 0.000 0.309 218 W C 1.826 178.407 176.519 0.105 0.000 1.206 218 W CA 2.261 59.646 57.345 0.066 0.000 1.284 218 W CB -0.616 28.871 29.460 0.045 0.000 1.145 218 W HN 0.006 nan 8.180 nan 0.000 0.502 219 T N 0.720 115.439 114.554 0.275 0.000 2.708 219 T HA -0.204 4.146 4.350 -0.000 0.000 0.266 219 T C 1.936 176.581 174.700 -0.091 0.000 1.037 219 T CA 2.124 64.251 62.100 0.046 0.000 1.146 219 T CB -0.979 68.039 68.868 0.249 0.000 0.865 219 T HN 0.275 nan 8.240 nan 0.000 0.435 220 A N 1.813 124.601 122.820 -0.053 0.000 1.930 220 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 220 A C 2.161 179.677 177.584 -0.114 0.000 1.175 220 A CA 1.586 53.566 52.037 -0.095 0.000 0.627 220 A CB -0.743 18.218 19.000 -0.065 0.000 0.815 220 A HN 0.602 nan 8.150 nan 0.000 0.443 221 N N -1.985 116.653 118.700 -0.105 0.000 2.142 221 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 221 N C 1.766 177.169 175.510 -0.178 0.000 1.023 221 N CA 1.400 54.385 53.050 -0.109 0.000 0.852 221 N CB -0.258 38.184 38.487 -0.075 0.000 0.998 221 N HN 0.565 nan 8.380 nan 0.000 0.424 222 Y N 0.996 121.015 120.300 -0.469 0.000 2.242 222 Y HA -0.155 4.395 4.550 -0.000 0.000 0.291 222 Y C 2.022 177.697 175.900 -0.375 0.000 1.137 222 Y CA 0.956 58.745 58.100 -0.519 0.000 1.181 222 Y CB -0.563 37.303 38.460 -0.991 0.000 0.989 222 Y HN 0.008 nan 8.280 nan 0.000 0.527 223 F N 0.402 120.030 119.950 -0.537 0.000 2.134 223 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 223 F C 2.351 177.694 175.800 -0.762 0.000 1.097 223 F CA 1.623 59.234 58.000 -0.649 0.000 1.264 223 F CB -0.930 37.706 39.000 -0.606 0.000 1.001 223 F HN 0.039 nan 8.300 nan 0.000 0.479 224 A N 0.549 122.930 122.820 -0.732 0.000 1.908 224 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 224 A C 2.317 179.665 177.584 -0.394 0.000 1.181 224 A CA 1.845 53.492 52.037 -0.649 0.000 0.627 224 A CB -1.301 17.614 19.000 -0.142 0.000 0.818 224 A HN 0.580 nan 8.150 nan 0.000 0.445 225 L N -1.152 119.851 121.223 -0.368 0.000 1.994 225 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 225 L C 2.721 179.358 176.870 -0.388 0.000 1.071 225 L CA 1.512 56.171 54.840 -0.302 0.000 0.745 225 L CB -0.231 41.686 42.059 -0.238 0.000 0.892 225 L HN 0.260 nan 8.230 nan 0.000 0.431 226 R N -0.519 119.640 120.500 -0.567 0.000 2.080 226 R HA 0.038 4.378 4.340 -0.000 0.000 0.222 226 R C 2.073 178.030 176.300 -0.572 0.000 1.107 226 R CA 1.166 56.934 56.100 -0.552 0.000 0.980 226 R CB -0.771 29.116 30.300 -0.689 0.000 0.879 226 R HN 0.519 nan 8.270 nan 0.000 0.439 227 G N -0.911 107.341 108.800 -0.913 0.000 2.551 227 G HA2 -0.129 3.830 3.960 -0.000 0.000 0.216 227 G HA3 -0.129 3.830 3.960 -0.000 0.000 0.216 227 G C 0.644 175.216 174.900 -0.546 0.000 1.137 227 G CA -0.043 44.472 45.100 -0.974 0.000 0.798 227 G HN 0.256 nan 8.290 nan 0.000 0.536 228 W N -0.392 120.580 121.300 -0.546 0.000 3.008 228 W HA 0.351 5.011 4.660 -0.000 0.000 0.355 228 W C 0.767 177.144 176.519 -0.236 0.000 1.095 228 W CA -0.728 56.428 57.345 -0.314 0.000 1.738 228 W CB -0.067 29.243 29.460 -0.250 0.000 1.091 228 W HN 0.224 nan 8.180 nan 0.000 0.574 229 Q N -0.541 119.203 119.800 -0.094 0.000 2.461 229 Q HA -0.185 4.155 4.340 -0.000 0.000 0.264 229 Q C 0.451 176.415 176.000 -0.061 0.000 1.085 229 Q CA 1.069 56.804 55.803 -0.114 0.000 1.006 229 Q CB -2.147 26.542 28.738 -0.082 0.000 1.437 229 Q HN 0.159 nan 8.270 nan 0.000 0.514 230 A N 0.484 123.297 122.820 -0.012 0.000 2.546 230 A HA 0.159 4.479 4.320 -0.000 0.000 0.243 230 A C 1.026 178.587 177.584 -0.038 0.000 1.063 230 A CA 0.186 52.239 52.037 0.026 0.000 0.757 230 A CB 0.428 19.490 19.000 0.104 0.000 0.991 230 A HN 0.155 nan 8.150 nan 0.000 0.503 231 K N 1.109 121.520 120.400 0.018 0.000 2.393 231 K HA 0.028 4.347 4.320 -0.000 0.000 0.193 231 K C -0.207 176.448 176.600 0.093 0.000 1.026 231 K CA 0.628 56.947 56.287 0.053 0.000 1.064 231 K CB 0.275 32.987 32.500 0.352 0.000 0.833 231 K HN 0.746 nan 8.250 nan 0.000 0.521 232 D N 1.034 121.460 120.400 0.043 0.000 3.010 232 D HA 0.057 4.697 4.640 -0.000 0.000 0.347 232 D C -1.035 175.302 176.300 0.062 0.000 1.340 232 D CA -0.317 53.710 54.000 0.046 0.000 0.858 232 D CB 0.332 41.114 40.800 -0.030 0.000 1.111 232 D HN -0.127 nan 8.370 nan 0.000 0.482 233 V N -1.812 118.134 119.914 0.055 0.000 2.769 233 V HA 0.752 4.872 4.120 -0.000 0.000 0.312 233 V C -0.960 175.196 176.094 0.104 0.000 1.061 233 V CA -0.857 61.483 62.300 0.067 0.000 0.931 233 V CB 1.830 33.659 31.823 0.009 0.000 1.010 233 V HN -0.015 nan 8.190 nan 0.000 0.433 234 F N 3.224 123.146 119.950 -0.047 0.000 2.579 234 F HA 0.816 5.343 4.527 -0.000 0.000 0.324 234 F C -0.614 175.140 175.800 -0.077 0.000 1.058 234 F CA -1.087 56.865 58.000 -0.080 0.000 0.944 234 F CB 2.337 41.325 39.000 -0.020 0.000 1.245 234 F HN 0.454 nan 8.300 nan 0.000 0.477 235 L N 6.586 127.599 121.223 -0.350 0.000 2.504 235 L HA 0.366 4.706 4.340 -0.000 0.000 0.249 235 L C -1.721 175.167 176.870 0.029 0.000 1.120 235 L CA -1.678 53.097 54.840 -0.109 0.000 0.997 235 L CB 0.491 42.480 42.059 -0.116 0.000 1.349 235 L HN 0.342 nan 8.230 nan 0.000 0.439 236 P HA -0.119 nan 4.420 nan 0.000 0.222 236 P C 0.249 177.611 177.300 0.103 0.000 1.147 236 P CA 1.095 64.266 63.100 0.118 0.000 0.790 236 P CB 0.513 32.276 31.700 0.104 0.000 0.780 237 D N -0.177 120.328 120.400 0.175 0.000 2.340 237 D HA -0.001 4.639 4.640 -0.000 0.000 0.220 237 D C 0.316 176.752 176.300 0.228 0.000 1.039 237 D CA 0.319 54.432 54.000 0.189 0.000 0.866 237 D CB -0.278 40.656 40.800 0.224 0.000 0.913 237 D HN 0.262 nan 8.370 nan 0.000 0.523 238 D N -0.369 120.216 120.400 0.308 0.000 2.389 238 D HA -0.099 4.541 4.640 -0.000 0.000 0.247 238 D C 1.093 177.528 176.300 0.226 0.000 1.128 238 D CA -0.247 53.962 54.000 0.348 0.000 0.884 238 D CB 0.802 41.913 40.800 0.518 0.000 1.194 238 D HN -0.089 nan 8.370 nan 0.000 0.441 239 Y N 3.552 123.861 120.300 0.015 0.000 2.207 239 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 239 Y C 1.567 177.506 175.900 0.066 0.000 1.156 239 Y CA 1.386 59.482 58.100 -0.007 0.000 1.182 239 Y CB -0.043 38.357 38.460 -0.100 0.000 0.979 239 Y HN 0.525 nan 8.280 nan 0.000 0.521 240 L N -0.539 120.789 121.223 0.174 0.000 2.418 240 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 240 L C 1.730 178.750 176.870 0.250 0.000 1.125 240 L CA 1.064 55.989 54.840 0.141 0.000 0.835 240 L CB -0.596 41.541 42.059 0.131 0.000 0.953 240 L HN 0.210 nan 8.230 nan 0.000 0.454 241 I N -0.403 120.349 120.570 0.304 0.000 2.333 241 I HA -0.166 4.004 4.170 -0.000 0.000 0.246 241 I C 2.200 178.493 176.117 0.292 0.000 1.106 241 I CA 0.962 62.441 61.300 0.297 0.000 1.411 241 I CB -0.885 37.202 38.000 0.146 0.000 1.082 241 I HN 0.297 nan 8.210 nan 0.000 0.420 242 K N 0.444 120.930 120.400 0.143 0.000 2.209 242 K HA -0.211 4.109 4.320 -0.000 0.000 0.204 242 K C 1.961 178.632 176.600 0.118 0.000 1.048 242 K CA 0.973 57.326 56.287 0.109 0.000 0.940 242 K CB -0.130 32.381 32.500 0.017 0.000 0.729 242 K HN 0.368 nan 8.250 nan 0.000 0.451 243 Q N 0.441 120.274 119.800 0.055 0.000 2.389 243 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 243 Q C 1.657 177.747 176.000 0.150 0.000 0.944 243 Q CA 0.546 56.364 55.803 0.025 0.000 0.908 243 Q CB 0.405 29.086 28.738 -0.095 0.000 1.002 243 Q HN 0.074 nan 8.270 nan 0.000 0.493 244 R N -0.716 119.969 120.500 0.309 0.000 2.223 244 R HA 0.067 4.407 4.340 -0.000 0.000 0.198 244 R C -0.162 176.351 176.300 0.355 0.000 0.984 244 R CA 0.387 56.733 56.100 0.409 0.000 1.018 244 R CB 0.433 31.063 30.300 0.550 0.000 0.945 244 R HN 0.124 nan 8.270 nan 0.000 0.479 245 F N 1.795 121.860 119.950 0.192 0.000 2.434 245 F HA 0.357 4.884 4.527 -0.000 0.000 0.316 245 F C -2.081 173.739 175.800 0.034 0.000 1.222 245 F CA -3.267 54.801 58.000 0.113 0.000 1.207 245 F CB 0.608 39.677 39.000 0.115 0.000 1.466 245 F HN -0.274 nan 8.300 nan 0.000 0.545 246 P HA 0.077 nan 4.420 nan 0.000 0.256 246 P C 1.036 178.363 177.300 0.045 0.000 1.173 246 P CA 1.501 64.630 63.100 0.048 0.000 0.768 246 P CB 0.487 32.184 31.700 -0.005 0.000 0.758 247 G N 3.248 112.078 108.800 0.050 0.000 2.900 247 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.223 247 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.223 247 G C 0.321 175.258 174.900 0.062 0.000 1.293 247 G CA 0.078 45.203 45.100 0.042 0.000 0.792 247 G HN 0.489 nan 8.290 nan 0.000 0.527 248 M N 2.912 122.568 119.600 0.093 0.000 2.245 248 M HA 0.372 4.852 4.480 -0.000 0.000 0.335 248 M C 1.352 177.710 176.300 0.097 0.000 1.155 248 M CA 1.145 56.513 55.300 0.113 0.000 1.055 248 M CB 0.502 33.219 32.600 0.195 0.000 1.670 248 M HN 0.619 nan 8.290 nan 0.000 0.447 249 T N 0.387 114.982 114.554 0.068 0.000 2.918 249 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 249 T C -2.099 172.619 174.700 0.030 0.000 1.001 249 T CA -1.888 60.240 62.100 0.047 0.000 1.041 249 T CB 1.023 69.915 68.868 0.040 0.000 1.028 249 T HN 0.380 nan 8.240 nan 0.000 0.511 250 P HA -0.206 nan 4.420 nan 0.000 0.217 250 P C 1.712 179.020 177.300 0.013 0.000 1.158 250 P CA 2.032 65.138 63.100 0.011 0.000 0.887 250 P CB -0.291 31.431 31.700 0.037 0.000 0.792 251 A N -0.908 121.929 122.820 0.027 0.000 1.902 251 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 251 A C 2.291 179.895 177.584 0.033 0.000 1.181 251 A CA 1.704 53.759 52.037 0.030 0.000 0.623 251 A CB -1.311 17.708 19.000 0.031 0.000 0.818 251 A HN 0.197 nan 8.150 nan 0.000 0.443 252 Q N -0.501 119.325 119.800 0.044 0.000 1.975 252 Q HA -0.169 4.171 4.340 -0.000 0.000 0.205 252 Q C 2.084 178.140 176.000 0.093 0.000 0.990 252 Q CA 1.809 57.657 55.803 0.075 0.000 0.845 252 Q CB -0.388 28.403 28.738 0.089 0.000 0.913 252 Q HN 0.739 nan 8.270 nan 0.000 0.420 253 I N 0.332 120.920 120.570 0.030 0.000 2.229 253 I HA -0.380 3.790 4.170 -0.000 0.000 0.250 253 I C 2.549 178.635 176.117 -0.053 0.000 1.096 253 I CA 1.337 62.568 61.300 -0.114 0.000 1.358 253 I CB -0.356 37.344 38.000 -0.501 0.000 1.047 253 I HN 0.201 nan 8.210 nan 0.000 0.422 254 R N 0.932 121.418 120.500 -0.022 0.000 2.088 254 R HA -0.178 4.161 4.340 -0.000 0.000 0.232 254 R C 2.609 178.900 176.300 -0.015 0.000 1.136 254 R CA 1.530 57.619 56.100 -0.018 0.000 0.926 254 R CB -0.338 29.969 30.300 0.013 0.000 0.837 254 R HN 0.132 nan 8.270 nan 0.000 0.429 255 R N -0.426 120.084 120.500 0.016 0.000 2.159 255 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 255 R C 1.960 178.246 176.300 -0.025 0.000 1.131 255 R CA 1.664 57.760 56.100 -0.006 0.000 0.982 255 R CB -0.467 29.839 30.300 0.009 0.000 0.868 255 R HN 0.411 nan 8.270 nan 0.000 0.453 256 Y N 0.409 120.667 120.300 -0.070 0.000 2.314 256 Y HA -0.058 4.492 4.550 -0.000 0.000 0.293 256 Y C 2.114 177.864 175.900 -0.251 0.000 1.129 256 Y CA 1.417 59.466 58.100 -0.085 0.000 1.201 256 Y CB -0.198 38.335 38.460 0.121 0.000 0.999 256 Y HN 0.144 nan 8.280 nan 0.000 0.541 257 A N 0.026 122.809 122.820 -0.061 0.000 1.968 257 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 257 A C 1.994 179.465 177.584 -0.188 0.000 1.169 257 A CA 1.369 53.287 52.037 -0.199 0.000 0.638 257 A CB -0.603 18.000 19.000 -0.663 0.000 0.812 257 A HN 0.589 nan 8.150 nan 0.000 0.446 258 E N 0.045 120.134 120.200 -0.186 0.000 2.169 258 E HA -0.302 4.048 4.350 -0.000 0.000 0.202 258 E C 2.037 178.515 176.600 -0.203 0.000 1.016 258 E CA 1.631 57.944 56.400 -0.145 0.000 0.817 258 E CB -0.339 29.282 29.700 -0.132 0.000 0.736 258 E HN 0.812 nan 8.360 nan 0.000 0.462 259 R N 0.281 120.533 120.500 -0.414 0.000 2.316 259 R HA -0.152 4.188 4.340 -0.000 0.000 0.232 259 R C 1.013 177.075 176.300 -0.396 0.000 1.137 259 R CA 1.128 56.930 56.100 -0.497 0.000 1.012 259 R CB -0.224 29.596 30.300 -0.800 0.000 0.859 259 R HN 0.267 nan 8.270 nan 0.000 0.474 260 W N 1.662 122.926 121.300 -0.060 0.000 3.220 260 W HA 0.318 4.978 4.660 -0.000 0.000 0.328 260 W C -0.002 176.524 176.519 0.011 0.000 1.205 260 W CA -1.027 56.328 57.345 0.016 0.000 1.773 260 W CB 0.088 29.585 29.460 0.063 0.000 1.086 260 W HN -0.037 nan 8.180 nan 0.000 0.622 261 K N 2.237 122.694 120.400 0.095 0.000 2.485 261 K HA -0.062 4.258 4.320 -0.000 0.000 0.277 261 K C -1.252 175.245 176.600 -0.171 0.000 0.990 261 K CA -0.161 56.101 56.287 -0.042 0.000 0.994 261 K CB 0.886 33.337 32.500 -0.082 0.000 0.906 261 K HN -0.182 nan 8.250 nan 0.000 0.488 262 P HA 0.070 nan 4.420 nan 0.000 0.259 262 P C -0.729 176.247 177.300 -0.540 0.000 1.530 262 P CA -0.022 62.746 63.100 -0.553 0.000 1.022 262 P CB -0.065 31.194 31.700 -0.736 0.000 1.514 263 W N 0.105 121.499 121.300 0.157 0.000 2.937 263 W HA 0.413 5.073 4.660 -0.000 0.000 0.435 263 W C 1.731 178.362 176.519 0.186 0.000 0.912 263 W CA -0.766 56.701 57.345 0.203 0.000 2.209 263 W CB 0.124 29.713 29.460 0.216 0.000 1.144 263 W HN -0.116 nan 8.180 nan 0.000 0.762 264 R N 0.076 120.774 120.500 0.330 0.000 2.117 264 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 264 R C 2.149 178.586 176.300 0.228 0.000 1.143 264 R CA 1.829 58.134 56.100 0.340 0.000 0.968 264 R CB -0.341 30.158 30.300 0.332 0.000 0.863 264 R HN 0.080 nan 8.270 nan 0.000 0.444 265 S N -0.281 115.472 115.700 0.089 0.000 2.370 265 S HA -0.155 4.314 4.470 -0.000 0.000 0.226 265 S C 1.536 176.001 174.600 -0.225 0.000 1.033 265 S CA 1.253 59.370 58.200 -0.138 0.000 1.011 265 S CB -0.258 62.800 63.200 -0.237 0.000 0.852 265 S HN 0.325 nan 8.310 nan 0.000 0.457 266 Y N 1.499 121.777 120.300 -0.037 0.000 2.293 266 Y HA 0.010 4.560 4.550 -0.000 0.000 0.291 266 Y C 2.541 178.331 175.900 -0.184 0.000 1.137 266 Y CA 0.401 58.416 58.100 -0.140 0.000 1.202 266 Y CB -0.829 37.569 38.460 -0.103 0.000 0.990 266 Y HN 0.261 nan 8.280 nan 0.000 0.537 267 A N -0.182 122.617 122.820 -0.035 0.000 1.902 267 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 267 A C 2.224 179.596 177.584 -0.353 0.000 1.181 267 A CA 1.556 53.385 52.037 -0.348 0.000 0.623 267 A CB -1.115 17.448 19.000 -0.729 0.000 0.818 267 A HN 0.452 nan 8.150 nan 0.000 0.443 268 L N -0.179 120.834 121.223 -0.351 0.000 2.042 268 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 268 L C 2.293 178.743 176.870 -0.700 0.000 1.076 268 L CA 1.822 56.155 54.840 -0.844 0.000 0.749 268 L CB -0.342 41.004 42.059 -1.188 0.000 0.893 268 L HN 0.412 nan 8.230 nan 0.000 0.432 269 L N -1.356 119.630 121.223 -0.395 0.000 2.046 269 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 269 L C 2.479 179.309 176.870 -0.067 0.000 1.077 269 L CA 1.565 56.349 54.840 -0.092 0.000 0.747 269 L CB -0.816 41.145 42.059 -0.164 0.000 0.896 269 L HN 0.374 nan 8.230 nan 0.000 0.432 270 H N -0.515 118.441 119.070 -0.189 0.000 2.357 270 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 270 H C 2.352 177.578 175.328 -0.169 0.000 1.082 270 H CA 1.457 57.387 56.048 -0.198 0.000 1.342 270 H CB 0.137 29.728 29.762 -0.286 0.000 1.389 270 H HN 0.202 nan 8.280 nan 0.000 0.511 271 I N -0.578 119.860 120.570 -0.219 0.000 2.394 271 I HA -0.289 3.881 4.170 -0.000 0.000 0.251 271 I C 1.656 177.772 176.117 -0.002 0.000 1.136 271 I CA 0.547 61.639 61.300 -0.345 0.000 1.425 271 I CB -0.137 37.515 38.000 -0.579 0.000 1.079 271 I HN 0.463 nan 8.210 nan 0.000 0.425 272 W N 0.449 121.721 121.300 -0.047 0.000 2.388 272 W HA -0.158 4.502 4.660 -0.000 0.000 0.294 272 W C 1.559 177.986 176.519 -0.153 0.000 1.212 272 W CA 0.870 58.176 57.345 -0.065 0.000 1.271 272 W CB -0.781 28.680 29.460 0.001 0.000 1.126 272 W HN 0.166 nan 8.180 nan 0.000 0.535 273 Y N -0.478 120.002 120.300 0.299 0.000 2.746 273 Y HA 0.187 4.737 4.550 -0.000 0.000 0.312 273 Y C 0.312 176.311 175.900 0.164 0.000 1.117 273 Y CA 0.399 58.645 58.100 0.244 0.000 1.324 273 Y CB -0.150 38.480 38.460 0.284 0.000 1.173 273 Y HN -0.383 nan 8.280 nan 0.000 0.529 274 T N -0.162 114.528 114.554 0.226 0.000 3.250 274 T HA 0.077 4.427 4.350 -0.000 0.000 0.391 274 T C 1.079 175.913 174.700 0.223 0.000 1.502 274 T CA -0.423 61.807 62.100 0.218 0.000 1.320 274 T CB 0.595 69.594 68.868 0.218 0.000 1.102 274 T HN 0.439 nan 8.240 nan 0.000 0.610 275 E N 2.979 123.284 120.200 0.175 0.000 2.160 275 E HA -0.261 4.089 4.350 -0.000 0.000 0.237 275 E C 1.824 178.514 176.600 0.151 0.000 1.069 275 E CA 2.173 58.657 56.400 0.140 0.000 0.950 275 E CB -0.275 29.492 29.700 0.113 0.000 0.832 275 E HN 0.654 nan 8.360 nan 0.000 0.496 276 G N -0.530 108.355 108.800 0.142 0.000 3.440 276 G HA2 0.006 3.966 3.960 -0.000 0.000 0.263 276 G HA3 0.006 3.966 3.960 -0.000 0.000 0.263 276 G C -0.529 174.451 174.900 0.133 0.000 1.236 276 G CA -0.448 44.719 45.100 0.113 0.000 0.927 276 G HN 0.319 nan 8.290 nan 0.000 0.530 277 W N 1.981 123.299 121.300 0.030 0.000 2.137 277 W HA 0.438 5.098 4.660 -0.000 0.000 0.344 277 W C 0.464 176.965 176.519 -0.030 0.000 1.286 277 W CA -0.044 57.310 57.345 0.016 0.000 1.240 277 W CB 0.627 30.112 29.460 0.041 0.000 1.141 277 W HN 0.336 nan 8.180 nan 0.000 0.579 278 Q N 5.387 124.475 119.800 -1.186 0.000 2.472 278 Q HA 0.377 4.717 4.340 -0.000 0.000 0.281 278 Q C -2.800 172.038 176.000 -1.937 0.000 0.997 278 Q CA -2.225 52.832 55.803 -1.244 0.000 0.828 278 Q CB 2.015 30.421 28.738 -0.553 0.000 1.443 278 Q HN 0.241 nan 8.270 nan 0.000 0.390 279 P HA 0.006 nan 4.420 nan 0.000 0.268 279 P C -0.745 176.305 177.300 -0.417 0.000 1.204 279 P CA 0.079 62.641 63.100 -0.896 0.000 0.768 279 P CB 0.502 31.670 31.700 -0.886 0.000 0.842 280 D N 2.985 123.317 120.400 -0.113 0.000 2.357 280 D HA 0.023 4.663 4.640 -0.000 0.000 0.265 280 D C 0.392 176.685 176.300 -0.012 0.000 1.334 280 D CA 0.461 54.428 54.000 -0.055 0.000 0.984 280 D CB -0.181 40.635 40.800 0.026 0.000 1.077 280 D HN 0.353 nan 8.370 nan 0.000 0.514 281 E N 1.163 121.322 120.200 -0.069 0.000 3.197 281 E HA -0.010 4.340 4.350 -0.000 0.000 0.251 281 E C 0.470 177.069 176.600 -0.001 0.000 0.912 281 E CA 0.093 56.468 56.400 -0.041 0.000 0.960 281 E CB 0.396 30.062 29.700 -0.056 0.000 0.897 281 E HN 0.439 nan 8.360 nan 0.000 0.550 282 A N 0.000 122.837 122.820 0.028 0.000 2.254 282 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 282 A CA 0.000 52.053 52.037 0.027 0.000 0.836 282 A CB 0.000 19.029 19.000 0.049 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486