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 3cwa_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 0.000 176.161 176.300 -0.232 0.000 1.140 1 M CA 0.000 55.169 55.300 -0.219 0.000 0.988 1 M CB 0.000 32.448 32.600 -0.253 0.000 1.302 2 Y N 1.372 121.668 120.300 -0.007 0.000 2.357 2 Y HA 0.469 5.019 4.550 0.001 0.000 0.340 2 Y C 0.795 176.728 175.900 0.053 0.000 1.260 2 Y CA 0.699 58.810 58.100 0.018 0.000 1.425 2 Y CB 0.521 39.004 38.460 0.037 0.000 1.326 2 Y HN 0.192 nan 8.280 nan 0.000 0.580 3 T N 3.429 118.131 114.554 0.247 0.000 2.971 3 T HA 0.630 4.981 4.350 0.001 0.000 0.304 3 T C -1.343 173.469 174.700 0.188 0.000 1.038 3 T CA -0.650 61.586 62.100 0.227 0.000 1.007 3 T CB 0.263 69.236 68.868 0.175 0.000 1.055 3 T HN 0.476 nan 8.240 nan 0.000 0.451 4 L N 3.997 125.333 121.223 0.189 0.000 2.354 4 L HA 0.628 4.968 4.340 0.001 0.000 0.269 4 L C 0.006 176.973 176.870 0.162 0.000 1.005 4 L CA -1.137 53.805 54.840 0.170 0.000 0.819 4 L CB 2.279 44.457 42.059 0.199 0.000 1.311 4 L HN 0.564 nan 8.230 nan 0.000 0.423 5 N N 0.436 119.219 118.700 0.138 0.000 2.476 5 N HA 0.636 5.377 4.740 0.001 0.000 0.276 5 N C -1.388 174.271 175.510 0.248 0.000 1.204 5 N CA -0.283 52.826 53.050 0.098 0.000 0.974 5 N CB 1.232 39.748 38.487 0.048 0.000 1.204 5 N HN 0.510 nan 8.380 nan 0.000 0.543 6 W N -0.465 120.917 121.300 0.137 0.000 3.118 6 W HA 0.434 5.094 4.660 0.001 0.000 0.328 6 W C -1.615 174.952 176.519 0.081 0.000 1.239 6 W CA -0.968 56.455 57.345 0.130 0.000 1.176 6 W CB 0.559 30.128 29.460 0.183 0.000 1.433 6 W HN 0.371 nan 8.180 nan 0.000 0.562 7 Q N 3.079 123.136 119.800 0.427 0.000 2.290 7 Q HA 0.510 4.850 4.340 0.001 0.000 0.259 7 Q C -2.326 173.895 176.000 0.369 0.000 0.941 7 Q CA -1.886 54.036 55.803 0.198 0.000 0.912 7 Q CB 1.760 30.540 28.738 0.071 0.000 1.244 7 Q HN 0.181 nan 8.270 nan 0.000 0.441 8 P HA 0.126 nan 4.420 nan 0.000 0.272 8 P C -2.552 174.807 177.300 0.098 0.000 1.223 8 P CA -0.809 62.448 63.100 0.261 0.000 0.784 8 P CB 0.369 32.142 31.700 0.122 0.000 0.923 9 P HA 0.258 nan 4.420 nan 0.000 0.281 9 P C -1.717 175.616 177.300 0.054 0.000 1.264 9 P CA -0.263 62.908 63.100 0.117 0.000 0.824 9 P CB 0.840 32.561 31.700 0.036 0.000 1.092 10 Y N 0.483 120.721 120.300 -0.103 0.000 2.332 10 Y HA 0.226 4.777 4.550 0.001 0.000 0.325 10 Y C -0.661 175.008 175.900 -0.384 0.000 1.054 10 Y CA -1.078 56.740 58.100 -0.469 0.000 1.119 10 Y CB 1.140 38.933 38.460 -1.111 0.000 1.168 10 Y HN 0.235 nan 8.280 nan 0.000 0.439 11 D N 5.091 125.367 120.400 -0.207 0.000 2.551 11 D HA 0.006 4.646 4.640 0.001 0.000 0.223 11 D C 0.424 176.804 176.300 0.134 0.000 1.144 11 D CA 0.075 54.075 54.000 0.000 0.000 1.025 11 D CB -0.032 40.732 40.800 -0.061 0.000 1.085 11 D HN 0.764 nan 8.370 nan 0.000 0.506 12 W N 1.529 122.973 121.300 0.240 0.000 2.392 12 W HA -0.145 4.515 4.660 0.001 0.000 0.279 12 W C 2.491 179.065 176.519 0.092 0.000 1.225 12 W CA 0.271 57.689 57.345 0.121 0.000 1.233 12 W CB 0.110 29.496 29.460 -0.124 0.000 1.122 12 W HN 0.282 nan 8.180 nan 0.000 0.561 13 S N -1.142 114.749 115.700 0.317 0.000 2.371 13 S HA -0.202 4.268 4.470 0.001 0.000 0.224 13 S C 1.248 175.953 174.600 0.175 0.000 1.029 13 S CA 1.218 59.547 58.200 0.214 0.000 0.978 13 S CB -0.722 62.583 63.200 0.175 0.000 0.833 13 S HN 0.479 nan 8.310 nan 0.000 0.466 14 W N 2.108 123.432 121.300 0.040 0.000 2.355 14 W HA -0.188 4.473 4.660 0.000 0.000 0.309 14 W C 2.214 178.723 176.519 -0.017 0.000 1.206 14 W CA 1.853 59.180 57.345 -0.030 0.000 1.284 14 W CB -0.488 28.885 29.460 -0.145 0.000 1.145 14 W HN 0.274 nan 8.180 nan 0.000 0.502 15 M N 0.449 120.071 119.600 0.036 0.000 2.067 15 M HA -0.174 4.306 4.480 0.001 0.000 0.260 15 M C 2.049 178.332 176.300 -0.029 0.000 1.069 15 M CA 2.090 57.322 55.300 -0.113 0.000 1.117 15 M CB -1.015 31.668 32.600 0.138 0.000 1.334 15 M HN 0.129 nan 8.290 nan 0.000 0.407 16 L N -0.643 120.658 121.223 0.130 0.000 2.083 16 L HA -0.106 4.234 4.340 0.001 0.000 0.209 16 L C 2.516 179.409 176.870 0.039 0.000 1.083 16 L CA 1.301 56.227 54.840 0.143 0.000 0.752 16 L CB -1.549 40.608 42.059 0.162 0.000 0.899 16 L HN 0.577 nan 8.230 nan 0.000 0.433 17 G N -0.393 108.384 108.800 -0.040 0.000 2.418 17 G HA2 -0.330 3.630 3.960 0.001 0.000 0.217 17 G HA3 -0.330 3.630 3.960 0.001 0.000 0.217 17 G C 1.489 176.305 174.900 -0.141 0.000 1.158 17 G CA 0.623 45.675 45.100 -0.081 0.000 0.771 17 G HN 0.315 nan 8.290 nan 0.000 0.545 18 F N 1.206 120.864 119.950 -0.485 0.000 2.134 18 F HA 0.030 4.557 4.527 0.001 0.000 0.299 18 F C 2.386 178.047 175.800 -0.232 0.000 1.097 18 F CA 1.205 58.908 58.000 -0.495 0.000 1.264 18 F CB -0.181 38.223 39.000 -0.994 0.000 1.001 18 F HN 0.050 nan 8.300 nan 0.000 0.479 19 L N -0.208 121.075 121.223 0.100 0.000 2.056 19 L HA -0.134 4.206 4.340 0.001 0.000 0.207 19 L C 2.821 179.716 176.870 0.041 0.000 1.078 19 L CA 1.016 55.919 54.840 0.105 0.000 0.749 19 L CB -1.205 40.940 42.059 0.142 0.000 0.901 19 L HN 0.235 nan 8.230 nan 0.000 0.433 20 A N 0.278 123.116 122.820 0.029 0.000 1.908 20 A HA -0.222 4.098 4.320 0.001 0.000 0.218 20 A C 2.508 180.065 177.584 -0.044 0.000 1.181 20 A CA 1.848 53.892 52.037 0.012 0.000 0.627 20 A CB -0.715 18.286 19.000 0.000 0.000 0.818 20 A HN 0.408 nan 8.150 nan 0.000 0.445 21 A N -0.590 122.161 122.820 -0.114 0.000 2.019 21 A HA -0.111 4.210 4.320 0.001 0.000 0.219 21 A C 2.142 179.641 177.584 -0.143 0.000 1.164 21 A CA 1.502 53.453 52.037 -0.142 0.000 0.644 21 A CB -0.291 18.584 19.000 -0.208 0.000 0.805 21 A HN 0.580 nan 8.150 nan 0.000 0.449 22 R N -0.829 119.579 120.500 -0.154 0.000 2.365 22 R HA 0.382 4.722 4.340 0.001 0.000 0.223 22 R C 0.720 177.015 176.300 -0.009 0.000 0.899 22 R CA 0.323 56.362 56.100 -0.101 0.000 1.059 22 R CB 0.043 30.251 30.300 -0.153 0.000 1.086 22 R HN 0.374 nan 8.270 nan 0.000 0.522 23 A N 1.482 124.313 122.820 0.018 0.000 2.587 23 A HA 0.114 4.435 4.320 0.001 0.000 0.233 23 A C 0.255 177.877 177.584 0.064 0.000 1.049 23 A CA 0.247 52.327 52.037 0.071 0.000 0.754 23 A CB 0.289 19.331 19.000 0.070 0.000 0.977 23 A HN 0.031 nan 8.150 nan 0.000 0.509 24 V N 3.424 123.396 119.914 0.098 0.000 2.370 24 V HA 0.224 4.345 4.120 0.001 0.000 0.283 24 V C 0.518 176.665 176.094 0.088 0.000 1.023 24 V CA -0.497 61.866 62.300 0.105 0.000 0.857 24 V CB 1.409 33.336 31.823 0.174 0.000 0.985 24 V HN 0.940 nan 8.190 nan 0.000 0.443 25 S N 3.794 119.525 115.700 0.053 0.000 2.575 25 S HA 0.164 4.634 4.470 0.001 0.000 0.295 25 S C 1.127 175.746 174.600 0.032 0.000 1.267 25 S CA 0.475 58.690 58.200 0.024 0.000 1.074 25 S CB 0.473 63.677 63.200 0.005 0.000 0.829 25 S HN 1.078 nan 8.310 nan 0.000 0.497 26 S N 0.401 116.102 115.700 0.000 0.000 2.000 26 S HA -0.177 4.293 4.470 0.001 0.000 0.243 26 S C 1.124 175.815 174.600 0.151 0.000 1.092 26 S CA 1.057 59.258 58.200 0.001 0.000 1.426 26 S CB -1.237 61.976 63.200 0.022 0.000 1.779 26 S HN 0.519 nan 8.310 nan 0.000 0.565 27 V N 1.322 121.348 119.914 0.187 0.000 2.521 27 V HA 0.155 4.275 4.120 0.001 0.000 0.239 27 V C 0.851 177.110 176.094 0.275 0.000 1.053 27 V CA 1.424 63.883 62.300 0.265 0.000 1.073 27 V CB -0.009 31.966 31.823 0.253 0.000 0.746 27 V HN 0.563 nan 8.190 nan 0.000 0.476 28 E N -0.633 119.674 120.200 0.178 0.000 2.263 28 E HA 0.601 4.952 4.350 0.001 0.000 0.264 28 E C -1.174 175.461 176.600 0.058 0.000 0.923 28 E CA -0.494 55.944 56.400 0.063 0.000 0.802 28 E CB 1.949 31.656 29.700 0.012 0.000 1.228 28 E HN 0.072 nan 8.360 nan 0.000 0.417 29 T N 0.986 115.508 114.554 -0.053 0.000 2.949 29 T HA 0.362 4.712 4.350 0.001 0.000 0.300 29 T C -0.995 173.602 174.700 -0.171 0.000 0.988 29 T CA -0.613 61.465 62.100 -0.037 0.000 0.993 29 T CB 0.992 69.921 68.868 0.103 0.000 0.984 29 T HN 0.214 nan 8.240 nan 0.000 0.442 30 V N 2.319 122.164 119.914 -0.116 0.000 2.495 30 V HA 0.962 5.082 4.120 0.001 0.000 0.298 30 V C 0.152 176.116 176.094 -0.216 0.000 1.031 30 V CA -0.752 61.489 62.300 -0.099 0.000 0.871 30 V CB 1.341 33.219 31.823 0.092 0.000 0.988 30 V HN 1.068 nan 8.190 nan 0.000 0.432 31 A N 2.665 125.258 122.820 -0.378 0.000 2.483 31 A HA 0.710 5.030 4.320 0.001 0.000 0.286 31 A C 0.694 178.178 177.584 -0.167 0.000 1.207 31 A CA -0.010 51.827 52.037 -0.333 0.000 0.764 31 A CB 1.299 19.931 19.000 -0.614 0.000 1.341 31 A HN 0.786 nan 8.150 nan 0.000 0.428 32 D N -0.655 119.701 120.400 -0.073 0.000 2.317 32 D HA -0.100 4.540 4.640 0.001 0.000 0.211 32 D C 1.215 177.514 176.300 -0.003 0.000 0.966 32 D CA 1.774 55.769 54.000 -0.008 0.000 0.876 32 D CB -0.090 40.721 40.800 0.019 0.000 0.927 32 D HN 0.455 nan 8.370 nan 0.000 0.519 33 S N -1.705 113.999 115.700 0.006 0.000 2.578 33 S HA 0.227 4.697 4.470 0.001 0.000 0.228 33 S C 0.224 174.865 174.600 0.069 0.000 1.022 33 S CA -0.599 57.617 58.200 0.026 0.000 0.967 33 S CB -0.277 62.973 63.200 0.083 0.000 0.914 33 S HN 0.486 nan 8.310 nan 0.000 0.515 34 Y N -1.369 118.900 120.300 -0.051 0.000 2.689 34 Y HA 0.767 5.318 4.550 0.001 0.000 0.333 34 Y C -1.677 174.291 175.900 0.113 0.000 1.208 34 Y CA -2.244 55.837 58.100 -0.031 0.000 1.055 34 Y CB 0.539 38.982 38.460 -0.029 0.000 1.304 34 Y HN 0.049 nan 8.280 nan 0.000 0.455 35 Y N 1.487 121.866 120.300 0.132 0.000 2.477 35 Y HA 0.892 5.442 4.550 0.000 0.000 0.347 35 Y C -1.366 174.702 175.900 0.278 0.000 0.981 35 Y CA -0.792 57.395 58.100 0.144 0.000 1.033 35 Y CB 1.991 40.636 38.460 0.308 0.000 1.245 35 Y HN 1.130 nan 8.280 nan 0.000 0.455 36 A N 6.096 128.698 122.820 -0.364 0.000 2.574 36 A HA 0.933 5.253 4.320 0.001 0.000 0.297 36 A C -1.477 175.833 177.584 -0.457 0.000 1.062 36 A CA -0.812 51.090 52.037 -0.225 0.000 0.686 36 A CB 1.831 20.873 19.000 0.070 0.000 1.285 36 A HN 0.987 nan 8.150 nan 0.000 0.403 37 R N -0.363 119.897 120.500 -0.401 0.000 2.728 37 R HA 0.692 5.032 4.340 0.001 0.000 0.274 37 R C -0.488 175.574 176.300 -0.397 0.000 1.030 37 R CA -0.113 55.772 56.100 -0.357 0.000 0.876 37 R CB 0.611 30.802 30.300 -0.181 0.000 1.259 37 R HN 1.082 nan 8.270 nan 0.000 0.468 38 S N 0.566 116.107 115.700 -0.265 0.000 2.600 38 S HA 0.600 5.070 4.470 0.001 0.000 0.265 38 S C -0.222 174.364 174.600 -0.024 0.000 1.325 38 S CA -0.614 57.497 58.200 -0.148 0.000 1.002 38 S CB 0.989 64.213 63.200 0.040 0.000 0.921 38 S HN 0.553 nan 8.310 nan 0.000 0.554 39 L N 0.507 121.741 121.223 0.017 0.000 2.641 39 L HA 0.669 5.010 4.340 0.001 0.000 0.261 39 L C -1.020 175.904 176.870 0.091 0.000 0.926 39 L CA -0.225 54.649 54.840 0.058 0.000 0.917 39 L CB 1.497 43.577 42.059 0.036 0.000 1.361 39 L HN 1.101 nan 8.230 nan 0.000 0.417 40 A N 4.316 127.205 122.820 0.115 0.000 2.318 40 A HA 0.838 5.159 4.320 0.001 0.000 0.317 40 A C -1.369 176.292 177.584 0.128 0.000 1.159 40 A CA -0.509 51.606 52.037 0.129 0.000 0.799 40 A CB 1.606 20.688 19.000 0.137 0.000 1.194 40 A HN 0.526 nan 8.150 nan 0.000 0.479 41 V N 3.549 123.553 119.914 0.151 0.000 2.340 41 V HA 0.609 4.729 4.120 0.001 0.000 0.277 41 V C 0.985 177.193 176.094 0.190 0.000 1.017 41 V CA 0.618 63.010 62.300 0.153 0.000 0.820 41 V CB -0.099 31.809 31.823 0.143 0.000 1.028 41 V HN 2.043 nan 8.190 nan 0.000 0.436 42 G N 5.052 113.925 108.800 0.120 0.000 2.536 42 G HA2 -0.279 3.682 3.960 0.001 0.000 0.280 42 G HA3 -0.279 3.682 3.960 0.001 0.000 0.280 42 G C 0.472 175.382 174.900 0.016 0.000 1.152 42 G CA 0.619 45.761 45.100 0.070 0.000 0.970 42 G HN 0.607 nan 8.290 nan 0.000 0.549 43 E N 0.419 120.553 120.200 -0.109 0.000 2.465 43 E HA 0.367 4.717 4.350 0.001 0.000 0.191 43 E C -0.130 176.332 176.600 -0.229 0.000 1.053 43 E CA -0.063 56.231 56.400 -0.177 0.000 0.869 43 E CB -0.012 29.540 29.700 -0.247 0.000 0.977 43 E HN 0.381 nan 8.360 nan 0.000 0.483 44 Y N 0.252 120.579 120.300 0.045 0.000 2.308 44 Y HA 0.496 5.046 4.550 0.001 0.000 0.329 44 Y C 0.511 176.445 175.900 0.058 0.000 1.111 44 Y CA -0.407 57.722 58.100 0.049 0.000 1.179 44 Y CB 1.051 39.537 38.460 0.043 0.000 1.201 44 Y HN -0.273 nan 8.280 nan 0.000 0.483 45 R N 1.123 121.759 120.500 0.227 0.000 2.740 45 R HA 0.801 5.141 4.340 0.001 0.000 0.273 45 R C -0.532 175.863 176.300 0.158 0.000 0.998 45 R CA -0.958 55.239 56.100 0.163 0.000 0.900 45 R CB 2.559 32.939 30.300 0.133 0.000 1.223 45 R HN 0.889 nan 8.270 nan 0.000 0.466 46 G N 0.212 109.084 108.800 0.121 0.000 2.348 46 G HA2 0.366 4.327 3.960 0.001 0.000 0.296 46 G HA3 0.366 4.327 3.960 0.001 0.000 0.296 46 G C -1.913 172.960 174.900 -0.045 0.000 1.258 46 G CA -0.509 44.653 45.100 0.103 0.000 0.868 46 G HN 0.311 nan 8.290 nan 0.000 0.488 47 V N 0.079 119.883 119.914 -0.183 0.000 2.604 47 V HA 0.677 4.798 4.120 0.001 0.000 0.305 47 V C -0.206 175.741 176.094 -0.244 0.000 1.043 47 V CA -0.647 61.414 62.300 -0.397 0.000 0.888 47 V CB 1.567 32.898 31.823 -0.820 0.000 0.995 47 V HN 0.709 nan 8.190 nan 0.000 0.429 48 V N 3.078 122.878 119.914 -0.189 0.000 2.513 48 V HA 0.629 4.750 4.120 0.001 0.000 0.299 48 V C 0.014 176.084 176.094 -0.040 0.000 1.035 48 V CA -0.367 61.901 62.300 -0.053 0.000 0.889 48 V CB 2.019 33.864 31.823 0.036 0.000 0.988 48 V HN 0.930 nan 8.190 nan 0.000 0.440 49 T N 3.636 118.203 114.554 0.022 0.000 2.847 49 T HA 0.671 5.021 4.350 0.001 0.000 0.291 49 T C -0.172 174.611 174.700 0.137 0.000 0.998 49 T CA -0.278 61.860 62.100 0.063 0.000 0.967 49 T CB 1.474 70.324 68.868 -0.030 0.000 0.954 49 T HN 0.949 nan 8.240 nan 0.000 0.441 50 A N 4.147 127.109 122.820 0.237 0.000 2.260 50 A HA 0.808 5.129 4.320 0.001 0.000 0.314 50 A C -0.316 177.297 177.584 0.048 0.000 1.257 50 A CA -0.651 51.493 52.037 0.178 0.000 0.871 50 A CB 0.127 19.313 19.000 0.309 0.000 1.166 50 A HN 0.893 nan 8.150 nan 0.000 0.522 51 I N 5.280 125.818 120.570 -0.054 0.000 2.448 51 I HA 0.301 4.471 4.170 0.001 0.000 0.281 51 I C -2.311 173.594 176.117 -0.353 0.000 1.027 51 I CA -2.124 59.090 61.300 -0.143 0.000 1.111 51 I CB 2.407 40.379 38.000 -0.047 0.000 1.236 51 I HN 0.473 nan 8.210 nan 0.000 0.452 52 P HA 0.122 nan 4.420 nan 0.000 0.274 52 P C -1.083 175.955 177.300 -0.437 0.000 1.231 52 P CA -0.132 62.510 63.100 -0.763 0.000 0.790 52 P CB 1.455 32.033 31.700 -1.871 0.000 0.951 53 D N 2.586 122.826 120.400 -0.267 0.000 2.420 53 D HA 0.150 4.790 4.640 0.001 0.000 0.255 53 D C 1.249 177.520 176.300 -0.047 0.000 1.185 53 D CA -0.577 53.285 54.000 -0.230 0.000 0.904 53 D CB 0.380 40.927 40.800 -0.421 0.000 1.102 53 D HN -0.056 nan 8.370 nan 0.000 0.534 54 I N 2.345 122.963 120.570 0.079 0.000 2.127 54 I HA -0.208 3.962 4.170 0.001 0.000 0.241 54 I C 2.376 178.548 176.117 0.093 0.000 1.075 54 I CA 1.123 62.571 61.300 0.247 0.000 1.334 54 I CB -1.585 36.539 38.000 0.207 0.000 1.040 54 I HN 0.443 nan 8.210 nan 0.000 0.405 55 A N 0.262 123.079 122.820 -0.006 0.000 1.978 55 A HA -0.218 4.102 4.320 0.001 0.000 0.220 55 A C 2.484 179.925 177.584 -0.239 0.000 1.170 55 A CA 1.742 53.744 52.037 -0.058 0.000 0.636 55 A CB -0.633 18.335 19.000 -0.053 0.000 0.810 55 A HN 0.403 nan 8.150 nan 0.000 0.448 56 R N -1.070 119.210 120.500 -0.367 0.000 2.362 56 R HA 0.084 4.424 4.340 0.001 0.000 0.227 56 R C -0.297 175.344 176.300 -1.099 0.000 0.905 56 R CA 0.549 56.258 56.100 -0.651 0.000 1.067 56 R CB -0.176 29.904 30.300 -0.366 0.000 1.078 56 R HN 0.822 nan 8.270 nan 0.000 0.516 57 H N -2.213 116.483 119.070 -0.623 0.000 2.415 57 H HA -0.169 4.388 4.556 0.001 0.000 0.323 57 H C -1.154 173.213 175.328 -1.602 0.000 1.035 57 H CA 0.951 56.067 56.048 -1.554 0.000 1.098 57 H CB -2.369 26.726 29.762 -1.111 0.000 1.575 57 H HN -0.042 nan 8.280 nan 0.000 0.387 58 T N 0.638 114.508 114.554 -1.140 0.000 2.883 58 T HA 0.571 4.921 4.350 0.001 0.000 0.301 58 T C -0.735 173.899 174.700 -0.110 0.000 1.158 58 T CA -0.866 60.973 62.100 -0.435 0.000 1.007 58 T CB 2.059 70.772 68.868 -0.259 0.000 1.186 58 T HN 0.333 nan 8.240 nan 0.000 0.499 59 L N 2.680 123.949 121.223 0.077 0.000 2.349 59 L HA 0.510 4.850 4.340 0.001 0.000 0.278 59 L C -0.959 175.948 176.870 0.062 0.000 0.996 59 L CA -0.277 54.581 54.840 0.029 0.000 0.825 59 L CB 0.918 43.080 42.059 0.172 0.000 1.243 59 L HN 0.749 nan 8.230 nan 0.000 0.412 60 H N 5.805 124.877 119.070 0.004 0.000 2.562 60 H HA 0.536 5.093 4.556 0.001 0.000 0.314 60 H C -0.616 174.742 175.328 0.050 0.000 1.079 60 H CA -0.932 55.127 56.048 0.020 0.000 1.349 60 H CB 1.247 30.994 29.762 -0.025 0.000 1.432 60 H HN 0.375 nan 8.280 nan 0.000 0.479 61 I N 2.785 123.496 120.570 0.236 0.000 2.433 61 I HA 0.159 4.329 4.170 0.001 0.000 0.292 61 I C -0.061 176.179 176.117 0.204 0.000 1.001 61 I CA -0.618 60.808 61.300 0.210 0.000 1.119 61 I CB 1.310 39.448 38.000 0.229 0.000 1.289 61 I HN 0.647 nan 8.210 nan 0.000 0.438 62 N N 6.518 125.298 118.700 0.134 0.000 2.314 62 N HA 0.699 5.440 4.740 0.001 0.000 0.304 62 N C -1.648 173.917 175.510 0.092 0.000 1.073 62 N CA -0.475 52.632 53.050 0.094 0.000 0.822 62 N CB 1.607 40.104 38.487 0.017 0.000 1.280 62 N HN 0.513 nan 8.380 nan 0.000 0.489 63 L N 1.763 123.055 121.223 0.115 0.000 2.365 63 L HA 0.522 4.862 4.340 0.001 0.000 0.273 63 L C 0.213 177.123 176.870 0.067 0.000 1.000 63 L CA -1.148 53.744 54.840 0.086 0.000 0.819 63 L CB 1.873 44.013 42.059 0.136 0.000 1.284 63 L HN 0.666 nan 8.230 nan 0.000 0.418 64 S N 1.073 116.797 115.700 0.040 0.000 2.579 64 S HA 0.256 4.726 4.470 0.001 0.000 0.275 64 S C 1.311 175.992 174.600 0.135 0.000 1.345 64 S CA -0.083 58.190 58.200 0.120 0.000 1.031 64 S CB 1.553 64.871 63.200 0.198 0.000 0.892 64 S HN 0.757 nan 8.310 nan 0.000 0.529 65 A N 2.611 125.519 122.820 0.147 0.000 2.009 65 A HA -0.045 4.275 4.320 0.001 0.000 0.222 65 A C 2.160 179.813 177.584 0.114 0.000 1.175 65 A CA 1.983 54.088 52.037 0.113 0.000 0.651 65 A CB -1.761 17.297 19.000 0.098 0.000 0.815 65 A HN 1.239 nan 8.150 nan 0.000 0.459 66 G N -1.158 107.730 108.800 0.146 0.000 2.598 66 G HA2 0.084 4.044 3.960 0.001 0.000 0.215 66 G HA3 0.084 4.044 3.960 0.001 0.000 0.215 66 G C 1.251 176.245 174.900 0.157 0.000 1.131 66 G CA 0.812 46.013 45.100 0.168 0.000 0.785 66 G HN 0.482 nan 8.290 nan 0.000 0.539 67 L N -0.534 120.744 121.223 0.093 0.000 2.616 67 L HA 0.261 4.601 4.340 0.001 0.000 0.229 67 L C 2.304 179.146 176.870 -0.048 0.000 1.110 67 L CA -0.062 54.796 54.840 0.029 0.000 0.884 67 L CB 0.331 42.416 42.059 0.043 0.000 1.115 67 L HN 0.039 nan 8.230 nan 0.000 0.481 68 E N 1.286 121.481 120.200 -0.008 0.000 2.130 68 E HA -0.182 4.168 4.350 0.001 0.000 0.196 68 E C -0.575 175.964 176.600 -0.101 0.000 0.998 68 E CA 1.648 58.048 56.400 0.000 0.000 0.806 68 E CB -0.913 28.814 29.700 0.045 0.000 0.738 68 E HN 0.280 nan 8.360 nan 0.000 0.459 69 P HA -0.110 nan 4.420 nan 0.000 0.220 69 P C 0.347 177.428 177.300 -0.365 0.000 1.148 69 P CA 1.290 64.177 63.100 -0.355 0.000 0.803 69 P CB 0.137 31.442 31.700 -0.658 0.000 0.782 70 V N -5.186 114.494 119.914 -0.390 0.000 2.843 70 V HA 0.603 4.723 4.120 0.001 0.000 0.366 70 V C 1.472 177.469 176.094 -0.162 0.000 1.283 70 V CA -0.085 62.072 62.300 -0.238 0.000 1.303 70 V CB -0.623 31.080 31.823 -0.200 0.000 1.418 70 V HN -0.060 nan 8.190 nan 0.000 0.598 71 A N 1.953 124.672 122.820 -0.168 0.000 1.869 71 A HA -0.125 4.196 4.320 0.001 0.000 0.218 71 A C 2.465 179.876 177.584 -0.288 0.000 1.203 71 A CA 2.807 54.695 52.037 -0.248 0.000 0.638 71 A CB -1.019 17.794 19.000 -0.311 0.000 0.831 71 A HN 1.288 nan 8.150 nan 0.000 0.450 72 A N -1.334 121.348 122.820 -0.230 0.000 1.986 72 A HA -0.201 4.119 4.320 0.001 0.000 0.220 72 A C 2.034 179.556 177.584 -0.104 0.000 1.171 72 A CA 1.922 53.858 52.037 -0.169 0.000 0.640 72 A CB -0.441 18.499 19.000 -0.101 0.000 0.811 72 A HN 0.551 nan 8.150 nan 0.000 0.451 73 E N -0.490 119.661 120.200 -0.081 0.000 2.072 73 E HA -0.121 4.229 4.350 0.001 0.000 0.190 73 E C 2.158 178.739 176.600 -0.032 0.000 0.982 73 E CA 1.112 57.489 56.400 -0.038 0.000 0.803 73 E CB -0.373 29.317 29.700 -0.017 0.000 0.755 73 E HN 0.644 nan 8.360 nan 0.000 0.453 74 C N 0.680 119.948 119.300 -0.053 0.000 2.413 74 C HA -0.113 4.348 4.460 0.001 0.000 0.276 74 C C 2.822 177.801 174.990 -0.018 0.000 1.236 74 C CA 0.468 59.469 59.018 -0.028 0.000 1.735 74 C CB -1.206 26.510 27.740 -0.040 0.000 2.031 74 C HN 0.392 nan 8.230 nan 0.000 0.474 75 L N 1.204 122.386 121.223 -0.069 0.000 2.042 75 L HA -0.194 4.146 4.340 0.001 0.000 0.210 75 L C 2.911 179.794 176.870 0.021 0.000 1.076 75 L CA 1.772 56.594 54.840 -0.029 0.000 0.749 75 L CB -0.932 41.068 42.059 -0.098 0.000 0.893 75 L HN 0.355 nan 8.230 nan 0.000 0.432 76 A N 0.155 122.974 122.820 -0.001 0.000 1.902 76 A HA -0.215 4.105 4.320 0.001 0.000 0.217 76 A C 2.336 179.932 177.584 0.020 0.000 1.181 76 A CA 1.720 53.766 52.037 0.015 0.000 0.623 76 A CB -0.341 18.660 19.000 0.003 0.000 0.818 76 A HN 0.343 nan 8.150 nan 0.000 0.443 77 K N -1.693 118.715 120.400 0.013 0.000 2.097 77 K HA -0.063 4.257 4.320 0.001 0.000 0.205 77 K C 1.975 178.569 176.600 -0.010 0.000 1.050 77 K CA 1.469 57.756 56.287 0.000 0.000 0.938 77 K CB -0.212 32.292 32.500 0.006 0.000 0.718 77 K HN 0.356 nan 8.250 nan 0.000 0.442 78 M N 0.931 120.557 119.600 0.043 0.000 2.132 78 M HA -0.127 4.353 4.480 0.001 0.000 0.263 78 M C 2.133 178.522 176.300 0.149 0.000 1.065 78 M CA 1.619 56.980 55.300 0.102 0.000 1.122 78 M CB -0.251 32.486 32.600 0.228 0.000 1.365 78 M HN 0.121 nan 8.290 nan 0.000 0.411 79 S N -0.820 114.968 115.700 0.147 0.000 2.447 79 S HA -0.084 4.386 4.470 0.001 0.000 0.233 79 S C 2.064 176.720 174.600 0.093 0.000 1.006 79 S CA 0.744 59.048 58.200 0.173 0.000 0.957 79 S CB -0.484 62.801 63.200 0.142 0.000 0.773 79 S HN 0.495 nan 8.310 nan 0.000 0.507 80 R N 0.041 120.549 120.500 0.013 0.000 2.093 80 R HA 0.188 4.528 4.340 0.001 0.000 0.224 80 R C 2.312 178.539 176.300 -0.122 0.000 1.101 80 R CA 0.985 57.062 56.100 -0.038 0.000 0.979 80 R CB -0.542 29.730 30.300 -0.046 0.000 0.877 80 R HN 0.408 nan 8.270 nan 0.000 0.441 81 L N 0.062 121.149 121.223 -0.226 0.000 2.046 81 L HA -0.107 4.234 4.340 0.001 0.000 0.208 81 L C 1.271 177.844 176.870 -0.495 0.000 1.077 81 L CA 1.860 56.417 54.840 -0.472 0.000 0.747 81 L CB -0.238 41.345 42.059 -0.795 0.000 0.896 81 L HN 0.002 nan 8.230 nan 0.000 0.432 82 F N -0.325 119.613 119.950 -0.021 0.000 2.765 82 F HA 0.203 4.730 4.527 0.001 0.000 0.302 82 F C 0.899 176.703 175.800 0.005 0.000 1.111 82 F CA -0.116 57.886 58.000 0.004 0.000 1.359 82 F CB -0.698 38.365 39.000 0.105 0.000 1.097 82 F HN 0.119 nan 8.300 nan 0.000 0.577 83 D N 0.806 121.267 120.400 0.101 0.000 2.689 83 D HA -0.215 4.425 4.640 0.001 0.000 0.237 83 D C 1.032 177.406 176.300 0.122 0.000 1.148 83 D CA 0.346 54.379 54.000 0.055 0.000 0.656 83 D CB -1.099 39.678 40.800 -0.037 0.000 1.050 83 D HN 0.319 nan 8.370 nan 0.000 0.426 84 L N -0.272 121.072 121.223 0.202 0.000 2.353 84 L HA -0.211 4.129 4.340 0.001 0.000 0.220 84 L C 2.602 179.580 176.870 0.180 0.000 1.133 84 L CA 1.481 56.472 54.840 0.253 0.000 0.798 84 L CB -0.477 41.751 42.059 0.281 0.000 0.922 84 L HN 0.315 nan 8.230 nan 0.000 0.445 85 Q N -0.174 119.696 119.800 0.116 0.000 2.230 85 Q HA -0.091 4.249 4.340 0.001 0.000 0.202 85 Q C 1.293 177.317 176.000 0.040 0.000 0.963 85 Q CA 0.604 56.455 55.803 0.080 0.000 0.866 85 Q CB -1.059 27.720 28.738 0.067 0.000 0.931 85 Q HN 0.371 nan 8.270 nan 0.000 0.452 86 C N 2.642 121.949 119.300 0.011 0.000 2.563 86 C HA 0.113 4.574 4.460 0.001 0.000 0.411 86 C C 0.118 175.035 174.990 -0.122 0.000 1.386 86 C CA -0.158 58.803 59.018 -0.095 0.000 1.703 86 C CB -0.898 26.745 27.740 -0.161 0.000 2.596 86 C HN 0.623 nan 8.230 nan 0.000 0.605 87 N N 7.086 125.662 118.700 -0.206 0.000 2.546 87 N HA 0.296 5.036 4.740 0.001 0.000 0.238 87 N C -1.307 174.028 175.510 -0.292 0.000 0.984 87 N CA -1.902 51.039 53.050 -0.181 0.000 0.935 87 N CB 1.559 39.954 38.487 -0.154 0.000 1.122 87 N HN 0.506 nan 8.380 nan 0.000 0.510 88 P HA -0.173 nan 4.420 nan 0.000 0.218 88 P C 0.797 177.929 177.300 -0.279 0.000 1.148 88 P CA 1.288 64.198 63.100 -0.316 0.000 0.822 88 P CB 0.579 32.136 31.700 -0.238 0.000 0.784 89 Q N -0.325 119.357 119.800 -0.196 0.000 2.096 89 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 89 Q C 2.448 178.340 176.000 -0.180 0.000 0.982 89 Q CA 1.245 56.955 55.803 -0.155 0.000 0.850 89 Q CB -0.612 28.064 28.738 -0.104 0.000 0.901 89 Q HN 0.311 nan 8.270 nan 0.000 0.422 90 I N 0.004 120.440 120.570 -0.224 0.000 2.163 90 I HA -0.252 3.918 4.170 0.001 0.000 0.240 90 I C 2.227 178.129 176.117 -0.357 0.000 1.081 90 I CA 0.925 62.089 61.300 -0.227 0.000 1.353 90 I CB -0.286 37.574 38.000 -0.234 0.000 1.054 90 I HN 0.046 nan 8.210 nan 0.000 0.407 91 V N 1.108 120.641 119.914 -0.634 0.000 2.270 91 V HA -0.251 3.869 4.120 0.001 0.000 0.245 91 V C 2.160 178.004 176.094 -0.417 0.000 1.043 91 V CA 1.883 63.695 62.300 -0.813 0.000 1.014 91 V CB -0.893 30.260 31.823 -1.116 0.000 0.645 91 V HN 0.437 nan 8.190 nan 0.000 0.447 92 N N 1.108 119.602 118.700 -0.343 0.000 2.120 92 N HA -0.121 4.619 4.740 0.001 0.000 0.188 92 N C 1.873 177.299 175.510 -0.141 0.000 1.024 92 N CA 1.708 54.619 53.050 -0.232 0.000 0.852 92 N CB -0.596 37.767 38.487 -0.206 0.000 1.003 92 N HN 0.548 nan 8.380 nan 0.000 0.424 93 G N -0.119 108.610 108.800 -0.118 0.000 2.625 93 G HA2 0.030 3.991 3.960 0.001 0.000 0.214 93 G HA3 0.030 3.991 3.960 0.001 0.000 0.214 93 G C 1.428 176.326 174.900 -0.003 0.000 1.132 93 G CA 0.885 45.953 45.100 -0.053 0.000 0.782 93 G HN 0.438 nan 8.290 nan 0.000 0.538 94 A N 0.075 122.900 122.820 0.009 0.000 1.942 94 A HA 0.396 4.716 4.320 0.001 0.000 0.209 94 A C 2.123 179.796 177.584 0.149 0.000 1.214 94 A CA 0.151 52.264 52.037 0.126 0.000 0.686 94 A CB -0.054 19.116 19.000 0.284 0.000 0.871 94 A HN 0.252 nan 8.150 nan 0.000 0.460 95 L N -0.449 120.819 121.223 0.076 0.000 2.478 95 L HA 0.152 4.493 4.340 0.001 0.000 0.223 95 L C 1.901 178.800 176.870 0.048 0.000 1.140 95 L CA 0.414 55.297 54.840 0.073 0.000 0.842 95 L CB -0.966 41.020 42.059 -0.122 0.000 0.953 95 L HN 0.625 nan 8.230 nan 0.000 0.452 96 G N 1.039 109.844 108.800 0.009 0.000 2.634 96 G HA2 -0.488 3.473 3.960 0.001 0.000 0.309 96 G HA3 -0.488 3.473 3.960 0.001 0.000 0.309 96 G C 0.853 175.738 174.900 -0.024 0.000 1.265 96 G CA 0.941 46.047 45.100 0.009 0.000 0.998 96 G HN 0.286 nan 8.290 nan 0.000 0.551 97 R N -0.098 120.417 120.500 0.026 0.000 2.113 97 R HA -0.067 4.273 4.340 0.001 0.000 0.244 97 R C 2.711 179.004 176.300 -0.013 0.000 1.142 97 R CA 2.731 58.847 56.100 0.026 0.000 0.953 97 R CB -1.035 29.316 30.300 0.084 0.000 0.860 97 R HN 0.859 nan 8.270 nan 0.000 0.438 98 L N -0.514 120.708 121.223 -0.002 0.000 2.089 98 L HA -0.090 4.250 4.340 0.001 0.000 0.213 98 L C 1.880 178.483 176.870 -0.444 0.000 1.079 98 L CA 2.505 57.269 54.840 -0.127 0.000 0.758 98 L CB -0.915 41.018 42.059 -0.210 0.000 0.891 98 L HN 0.378 nan 8.230 nan 0.000 0.433 99 G N -2.625 105.841 108.800 -0.557 0.000 2.921 99 G HA2 0.138 4.098 3.960 0.001 0.000 0.213 99 G HA3 0.138 4.098 3.960 0.001 0.000 0.213 99 G C 1.531 176.234 174.900 -0.329 0.000 1.143 99 G CA 0.374 44.969 45.100 -0.842 0.000 0.764 99 G HN 0.561 nan 8.290 nan 0.000 0.542 100 A N 1.281 123.987 122.820 -0.189 0.000 2.042 100 A HA 0.114 4.435 4.320 0.001 0.000 0.222 100 A C 2.654 180.203 177.584 -0.058 0.000 1.167 100 A CA 2.320 54.299 52.037 -0.096 0.000 0.649 100 A CB -0.469 18.500 19.000 -0.053 0.000 0.809 100 A HN 0.708 nan 8.150 nan 0.000 0.457 101 A N -0.930 121.864 122.820 -0.044 0.000 1.970 101 A HA 0.066 4.386 4.320 0.001 0.000 0.216 101 A C 1.594 179.179 177.584 0.001 0.000 1.170 101 A CA 0.942 52.980 52.037 0.002 0.000 0.645 101 A CB -0.017 19.007 19.000 0.039 0.000 0.816 101 A HN 0.467 nan 8.150 nan 0.000 0.447 102 R N -0.557 119.941 120.500 -0.003 0.000 2.674 102 R HA 0.182 4.522 4.340 0.001 0.000 0.270 102 R C -2.265 173.989 176.300 -0.075 0.000 1.492 102 R CA -1.300 54.766 56.100 -0.058 0.000 1.624 102 R CB 0.839 31.043 30.300 -0.160 0.000 1.307 102 R HN 0.275 nan 8.270 nan 0.000 0.683 103 P HA -0.155 nan 4.420 nan 0.000 0.224 103 P C 0.911 178.092 177.300 -0.197 0.000 1.142 103 P CA 1.227 64.251 63.100 -0.127 0.000 0.778 103 P CB 0.346 31.985 31.700 -0.103 0.000 0.764 104 G N -0.314 108.352 108.800 -0.223 0.000 3.042 104 G HA2 0.057 4.017 3.960 0.001 0.000 0.212 104 G HA3 0.057 4.017 3.960 0.001 0.000 0.212 104 G C 0.501 175.080 174.900 -0.535 0.000 1.166 104 G CA -0.215 44.696 45.100 -0.315 0.000 0.767 104 G HN 0.187 nan 8.290 nan 0.000 0.546 105 L N 1.509 122.389 121.223 -0.573 0.000 2.525 105 L HA 0.286 4.627 4.340 0.001 0.000 0.278 105 L C -0.382 176.061 176.870 -0.712 0.000 1.218 105 L CA 0.739 55.051 54.840 -0.880 0.000 0.878 105 L CB 0.379 41.797 42.059 -1.067 0.000 1.127 105 L HN 0.079 nan 8.230 nan 0.000 0.492 106 R N 3.847 123.939 120.500 -0.681 0.000 2.867 106 R HA 0.467 4.808 4.340 0.001 0.000 0.268 106 R C -1.183 174.969 176.300 -0.247 0.000 1.014 106 R CA -1.131 54.716 56.100 -0.422 0.000 0.946 106 R CB 1.401 31.300 30.300 -0.668 0.000 1.208 106 R HN 0.515 nan 8.270 nan 0.000 0.477 107 L N 3.467 124.577 121.223 -0.189 0.000 2.261 107 L HA 0.425 4.765 4.340 0.001 0.000 0.289 107 L C -2.306 174.395 176.870 -0.282 0.000 1.059 107 L CA -1.696 52.956 54.840 -0.314 0.000 0.816 107 L CB 0.848 42.627 42.059 -0.467 0.000 1.191 107 L HN 0.305 nan 8.230 nan 0.000 0.431 108 P HA 0.275 nan 4.420 nan 0.000 0.276 108 P C -0.034 177.086 177.300 -0.300 0.000 1.264 108 P CA -0.096 62.769 63.100 -0.391 0.000 0.769 108 P CB 1.035 32.280 31.700 -0.759 0.000 0.840 109 G N 2.284 110.919 108.800 -0.275 0.000 3.022 109 G HA2 0.520 4.480 3.960 0.001 0.000 0.157 109 G HA3 0.520 4.480 3.960 0.001 0.000 0.157 109 G C -0.470 174.280 174.900 -0.249 0.000 1.468 109 G CA -0.226 44.721 45.100 -0.256 0.000 1.058 109 G HN 0.666 nan 8.290 nan 0.000 0.581 110 C N -3.301 115.861 119.300 -0.231 0.000 3.291 110 C HA 0.707 5.167 4.460 0.001 0.000 0.316 110 C C 0.969 175.861 174.990 -0.164 0.000 1.391 110 C CA -0.314 58.582 59.018 -0.203 0.000 1.394 110 C CB 1.222 28.838 27.740 -0.205 0.000 1.744 110 C HN 0.661 nan 8.230 nan 0.000 0.461 111 V N 0.492 120.329 119.914 -0.128 0.000 3.590 111 V HA 0.262 4.383 4.120 0.001 0.000 0.265 111 V C -0.010 176.064 176.094 -0.033 0.000 1.239 111 V CA 1.974 64.231 62.300 -0.072 0.000 1.117 111 V CB -0.473 31.329 31.823 -0.034 0.000 0.818 111 V HN 1.012 nan 8.190 nan 0.000 0.451 112 D N -1.865 118.507 120.400 -0.047 0.000 2.861 112 D HA 0.484 5.124 4.640 0.001 0.000 0.216 112 D C 0.670 176.983 176.300 0.021 0.000 1.323 112 D CA 0.352 54.361 54.000 0.014 0.000 0.917 112 D CB 1.676 42.507 40.800 0.051 0.000 1.582 112 D HN 0.040 nan 8.370 nan 0.000 0.576 113 A N 3.229 126.107 122.820 0.097 0.000 1.948 113 A HA -0.132 4.188 4.320 0.001 0.000 0.220 113 A C 1.841 179.600 177.584 0.292 0.000 1.177 113 A CA 1.309 53.452 52.037 0.176 0.000 0.636 113 A CB -0.736 18.446 19.000 0.304 0.000 0.815 113 A HN 0.647 nan 8.150 nan 0.000 0.449 114 F N 0.774 120.798 119.950 0.124 0.000 2.102 114 F HA -0.131 4.396 4.527 0.000 0.000 0.298 114 F C 2.140 177.979 175.800 0.065 0.000 1.105 114 F CA 2.019 60.081 58.000 0.104 0.000 1.239 114 F CB -0.553 38.510 39.000 0.106 0.000 0.991 114 F HN 0.455 nan 8.300 nan 0.000 0.474 115 E N -0.305 119.752 120.200 -0.238 0.000 2.058 115 E HA -0.350 4.001 4.350 0.001 0.000 0.194 115 E C 2.241 178.559 176.600 -0.471 0.000 0.997 115 E CA 1.565 57.574 56.400 -0.651 0.000 0.801 115 E CB -0.312 28.893 29.700 -0.825 0.000 0.746 115 E HN 0.431 nan 8.360 nan 0.000 0.450 116 Q N 0.088 119.745 119.800 -0.238 0.000 2.124 116 Q HA -0.087 4.254 4.340 0.001 0.000 0.202 116 Q C 1.952 177.956 176.000 0.008 0.000 0.977 116 Q CA 1.977 57.700 55.803 -0.132 0.000 0.850 116 Q CB -0.824 27.812 28.738 -0.169 0.000 0.901 116 Q HN 0.376 nan 8.270 nan 0.000 0.429 117 G N -0.712 108.124 108.800 0.060 0.000 2.422 117 G HA2 -0.193 3.767 3.960 0.001 0.000 0.218 117 G HA3 -0.193 3.767 3.960 0.001 0.000 0.218 117 G C 1.433 176.250 174.900 -0.137 0.000 1.146 117 G CA 1.006 46.041 45.100 -0.109 0.000 0.769 117 G HN 0.312 nan 8.290 nan 0.000 0.547 118 V N 0.594 120.371 119.914 -0.228 0.000 2.307 118 V HA -0.144 3.976 4.120 0.001 0.000 0.245 118 V C 2.919 179.034 176.094 0.035 0.000 1.045 118 V CA 1.873 64.107 62.300 -0.110 0.000 1.024 118 V CB -0.471 31.319 31.823 -0.055 0.000 0.651 118 V HN 0.307 nan 8.190 nan 0.000 0.449 119 R N 0.189 120.704 120.500 0.025 0.000 2.083 119 R HA -0.178 4.163 4.340 0.001 0.000 0.237 119 R C 2.469 178.870 176.300 0.169 0.000 1.137 119 R CA 1.614 57.770 56.100 0.094 0.000 0.951 119 R CB -0.712 29.610 30.300 0.037 0.000 0.851 119 R HN 0.538 nan 8.270 nan 0.000 0.434 120 A N 1.419 124.348 122.820 0.183 0.000 1.865 120 A HA -0.183 4.138 4.320 0.001 0.000 0.217 120 A C 2.200 179.957 177.584 0.288 0.000 1.191 120 A CA 1.403 53.620 52.037 0.300 0.000 0.623 120 A CB -0.597 18.529 19.000 0.209 0.000 0.826 120 A HN 0.198 nan 8.150 nan 0.000 0.444 121 I N -0.283 120.389 120.570 0.170 0.000 2.127 121 I HA -0.282 3.888 4.170 0.001 0.000 0.241 121 I C 2.209 178.415 176.117 0.150 0.000 1.075 121 I CA 1.404 62.798 61.300 0.156 0.000 1.334 121 I CB -0.367 37.686 38.000 0.089 0.000 1.040 121 I HN 0.281 nan 8.210 nan 0.000 0.405 122 L N 0.390 121.686 121.223 0.122 0.000 2.450 122 L HA -0.098 4.242 4.340 0.001 0.000 0.224 122 L C 2.205 179.127 176.870 0.087 0.000 1.149 122 L CA 0.871 55.767 54.840 0.092 0.000 0.816 122 L CB -0.798 41.316 42.059 0.091 0.000 0.932 122 L HN 0.334 nan 8.230 nan 0.000 0.449 123 G N -1.199 107.691 108.800 0.151 0.000 3.042 123 G HA2 0.000 3.961 3.960 0.001 0.000 0.212 123 G HA3 0.000 3.961 3.960 0.001 0.000 0.212 123 G C 0.572 175.487 174.900 0.026 0.000 1.166 123 G CA -0.359 44.817 45.100 0.126 0.000 0.767 123 G HN 0.298 nan 8.290 nan 0.000 0.546 124 Q N -0.242 119.583 119.800 0.042 0.000 2.311 124 Q HA 0.362 4.702 4.340 0.001 0.000 0.272 124 Q C 0.823 176.694 176.000 -0.215 0.000 1.012 124 Q CA -0.258 55.467 55.803 -0.130 0.000 0.891 124 Q CB 1.224 29.966 28.738 0.008 0.000 1.201 124 Q HN 0.129 nan 8.270 nan 0.000 0.391 125 L N 1.826 122.834 121.223 -0.359 0.000 3.159 125 L HA -0.349 3.992 4.340 0.001 0.000 0.370 125 L C 0.491 177.184 176.870 -0.295 0.000 1.458 125 L CA 2.185 56.841 54.840 -0.307 0.000 3.093 125 L CB -1.812 40.129 42.059 -0.197 0.000 1.152 125 L HN 0.601 nan 8.230 nan 0.000 0.779 126 V N -0.940 118.844 119.914 -0.216 0.000 3.766 126 V HA 0.511 4.631 4.120 0.001 0.000 0.286 126 V C 1.079 177.051 176.094 -0.204 0.000 1.055 126 V CA 0.040 62.230 62.300 -0.183 0.000 1.060 126 V CB 0.621 32.375 31.823 -0.116 0.000 1.210 126 V HN 0.953 nan 8.190 nan 0.000 0.457 127 S N -0.694 114.908 115.700 -0.163 0.000 2.632 127 S HA 0.379 4.850 4.470 0.001 0.000 0.271 127 S C 0.800 175.320 174.600 -0.133 0.000 1.260 127 S CA -0.064 58.041 58.200 -0.157 0.000 1.010 127 S CB 1.307 64.430 63.200 -0.129 0.000 0.965 127 S HN 0.845 nan 8.310 nan 0.000 0.534 128 V N 2.148 121.973 119.914 -0.148 0.000 2.282 128 V HA -0.218 3.903 4.120 0.001 0.000 0.249 128 V C 3.007 179.039 176.094 -0.102 0.000 1.057 128 V CA 2.575 64.792 62.300 -0.139 0.000 1.032 128 V CB -1.743 29.966 31.823 -0.191 0.000 0.645 128 V HN 1.034 nan 8.190 nan 0.000 0.447 129 A N -1.060 121.702 122.820 -0.098 0.000 1.933 129 A HA -0.252 4.069 4.320 0.001 0.000 0.218 129 A C 2.118 179.669 177.584 -0.054 0.000 1.175 129 A CA 2.303 54.297 52.037 -0.072 0.000 0.628 129 A CB -0.531 18.428 19.000 -0.068 0.000 0.814 129 A HN 0.467 nan 8.150 nan 0.000 0.444 130 M N -0.167 119.395 119.600 -0.062 0.000 2.296 130 M HA 0.081 4.561 4.480 0.001 0.000 0.265 130 M C 2.063 178.343 176.300 -0.033 0.000 1.064 130 M CA 1.244 56.514 55.300 -0.050 0.000 1.109 130 M CB -0.557 32.004 32.600 -0.065 0.000 1.396 130 M HN 0.391 nan 8.290 nan 0.000 0.430 131 A N -0.695 122.106 122.820 -0.032 0.000 1.897 131 A HA 0.161 4.482 4.320 0.001 0.000 0.215 131 A C 2.307 179.904 177.584 0.022 0.000 1.181 131 A CA 1.521 53.558 52.037 0.001 0.000 0.620 131 A CB -1.212 17.794 19.000 0.011 0.000 0.821 131 A HN 0.528 nan 8.150 nan 0.000 0.443 132 A N -0.433 122.392 122.820 0.007 0.000 1.972 132 A HA -0.140 4.181 4.320 0.001 0.000 0.219 132 A C 2.150 179.749 177.584 0.025 0.000 1.169 132 A CA 1.912 53.963 52.037 0.023 0.000 0.635 132 A CB -0.353 18.647 19.000 -0.001 0.000 0.810 132 A HN 0.308 nan 8.150 nan 0.000 0.446 133 K N -0.491 119.912 120.400 0.005 0.000 2.002 133 K HA -0.097 4.223 4.320 0.001 0.000 0.209 133 K C 1.910 178.517 176.600 0.012 0.000 1.048 133 K CA 1.431 57.719 56.287 0.002 0.000 0.930 133 K CB -0.739 31.754 32.500 -0.012 0.000 0.714 133 K HN 0.387 nan 8.250 nan 0.000 0.438 134 L N 1.314 122.546 121.223 0.015 0.000 2.017 134 L HA -0.144 4.196 4.340 0.001 0.000 0.208 134 L C 2.129 179.025 176.870 0.042 0.000 1.073 134 L CA 1.991 56.846 54.840 0.024 0.000 0.745 134 L CB -1.098 40.975 42.059 0.023 0.000 0.894 134 L HN 0.179 nan 8.230 nan 0.000 0.432 135 T N -0.336 114.258 114.554 0.066 0.000 2.788 135 T HA -0.166 4.184 4.350 0.001 0.000 0.268 135 T C 1.875 176.619 174.700 0.073 0.000 1.044 135 T CA 1.217 63.380 62.100 0.105 0.000 1.139 135 T CB -0.442 68.534 68.868 0.179 0.000 0.867 135 T HN 0.509 nan 8.240 nan 0.000 0.454 136 A N 1.425 124.280 122.820 0.058 0.000 1.933 136 A HA -0.064 4.256 4.320 0.001 0.000 0.218 136 A C 2.354 179.943 177.584 0.008 0.000 1.175 136 A CA 1.398 53.458 52.037 0.038 0.000 0.628 136 A CB -0.415 18.603 19.000 0.029 0.000 0.814 136 A HN 0.343 nan 8.150 nan 0.000 0.444 137 R N -1.032 119.471 120.500 0.005 0.000 2.148 137 R HA 0.028 4.368 4.340 0.001 0.000 0.223 137 R C 1.823 178.115 176.300 -0.014 0.000 1.088 137 R CA 1.067 57.160 56.100 -0.011 0.000 0.985 137 R CB -0.223 30.073 30.300 -0.006 0.000 0.880 137 R HN 0.370 nan 8.270 nan 0.000 0.451 138 V N 0.049 119.969 119.914 0.010 0.000 2.488 138 V HA -0.090 4.030 4.120 0.001 0.000 0.246 138 V C 2.130 178.219 176.094 -0.007 0.000 1.046 138 V CA 1.734 64.068 62.300 0.056 0.000 1.053 138 V CB -0.174 31.676 31.823 0.045 0.000 0.679 138 V HN 0.385 nan 8.190 nan 0.000 0.458 139 A N -0.280 122.477 122.820 -0.106 0.000 1.897 139 A HA -0.240 4.080 4.320 0.001 0.000 0.215 139 A C 2.158 179.702 177.584 -0.066 0.000 1.181 139 A CA 1.892 53.833 52.037 -0.159 0.000 0.620 139 A CB -0.491 18.437 19.000 -0.120 0.000 0.821 139 A HN 0.507 nan 8.150 nan 0.000 0.443 140 Q N -0.375 119.394 119.800 -0.052 0.000 2.061 140 Q HA -0.162 4.178 4.340 0.001 0.000 0.204 140 Q C 1.802 177.740 176.000 -0.104 0.000 0.984 140 Q CA 2.070 57.839 55.803 -0.056 0.000 0.846 140 Q CB -0.524 28.184 28.738 -0.050 0.000 0.902 140 Q HN 0.512 nan 8.270 nan 0.000 0.421 141 L N -1.054 120.060 121.223 -0.182 0.000 2.240 141 L HA 0.019 4.360 4.340 0.001 0.000 0.211 141 L C 0.848 177.411 176.870 -0.513 0.000 1.106 141 L CA 1.587 56.196 54.840 -0.385 0.000 0.793 141 L CB -0.138 41.579 42.059 -0.571 0.000 0.927 141 L HN 0.299 nan 8.230 nan 0.000 0.446 142 Y N -1.273 118.995 120.300 -0.053 0.000 2.453 142 Y HA 0.490 5.041 4.550 0.000 0.000 0.247 142 Y C 1.447 177.319 175.900 -0.046 0.000 1.124 142 Y CA -0.334 57.739 58.100 -0.046 0.000 1.243 142 Y CB -0.331 38.097 38.460 -0.052 0.000 1.213 142 Y HN 0.053 nan 8.280 nan 0.000 0.523 143 G N 0.510 109.342 108.800 0.054 0.000 2.580 143 G HA2 0.418 4.379 3.960 0.001 0.000 0.278 143 G HA3 0.418 4.379 3.960 0.001 0.000 0.278 143 G C -0.586 174.349 174.900 0.058 0.000 1.212 143 G CA -0.456 44.670 45.100 0.044 0.000 0.939 143 G HN 0.159 nan 8.290 nan 0.000 0.513 144 E N -0.269 119.977 120.200 0.077 0.000 2.183 144 E HA 0.298 4.648 4.350 0.001 0.000 0.271 144 E C -0.102 176.552 176.600 0.089 0.000 0.919 144 E CA -0.562 55.883 56.400 0.075 0.000 0.781 144 E CB 2.220 31.967 29.700 0.078 0.000 1.140 144 E HN 0.288 nan 8.360 nan 0.000 0.402 145 R N 1.931 122.478 120.500 0.079 0.000 2.531 145 R HA 0.314 4.655 4.340 0.001 0.000 0.273 145 R C -0.270 176.098 176.300 0.114 0.000 1.070 145 R CA -0.429 55.730 56.100 0.099 0.000 1.112 145 R CB 0.641 30.986 30.300 0.074 0.000 1.049 145 R HN 0.375 nan 8.270 nan 0.000 0.508 146 L N 3.021 124.340 121.223 0.160 0.000 2.290 146 L HA 0.040 4.380 4.340 0.001 0.000 0.284 146 L C 1.041 177.983 176.870 0.120 0.000 1.078 146 L CA -0.310 54.635 54.840 0.175 0.000 0.815 146 L CB 1.114 43.347 42.059 0.290 0.000 1.162 146 L HN 0.638 nan 8.230 nan 0.000 0.435 147 D N 1.136 121.579 120.400 0.072 0.000 2.104 147 D HA -0.209 4.431 4.640 0.001 0.000 0.194 147 D C 1.317 177.588 176.300 -0.048 0.000 0.994 147 D CA 1.485 55.496 54.000 0.017 0.000 0.830 147 D CB 0.241 41.047 40.800 0.010 0.000 0.959 147 D HN 0.595 nan 8.370 nan 0.000 0.452 148 D N -0.974 119.372 120.400 -0.090 0.000 2.224 148 D HA -0.075 4.566 4.640 0.001 0.000 0.205 148 D C -0.138 175.693 176.300 -0.783 0.000 0.965 148 D CA 0.447 54.204 54.000 -0.406 0.000 0.852 148 D CB 0.249 40.811 40.800 -0.397 0.000 0.947 148 D HN 0.125 nan 8.370 nan 0.000 0.494 149 F N -0.825 119.184 119.950 0.098 0.000 2.769 149 F HA 0.300 4.828 4.527 0.000 0.000 0.358 149 F C -1.845 174.045 175.800 0.149 0.000 1.285 149 F CA -1.802 56.286 58.000 0.147 0.000 1.199 149 F CB 1.961 41.096 39.000 0.226 0.000 1.558 149 F HN -0.235 nan 8.300 nan 0.000 0.583 150 P HA -0.241 nan 4.420 nan 0.000 0.217 150 P C 1.666 179.027 177.300 0.102 0.000 1.148 150 P CA 1.556 64.723 63.100 0.111 0.000 0.828 150 P CB 0.228 31.959 31.700 0.050 0.000 0.783 151 E N -1.165 119.092 120.200 0.095 0.000 2.204 151 E HA -0.179 4.172 4.350 0.001 0.000 0.195 151 E C 0.095 176.623 176.600 -0.120 0.000 0.990 151 E CA 1.124 57.497 56.400 -0.046 0.000 0.821 151 E CB -0.829 28.795 29.700 -0.125 0.000 0.750 151 E HN 0.284 nan 8.360 nan 0.000 0.477 152 Y N 0.198 120.567 120.300 0.115 0.000 2.419 152 Y HA 0.558 5.108 4.550 0.000 0.000 0.328 152 Y C 0.329 176.286 175.900 0.095 0.000 1.162 152 Y CA -0.937 57.219 58.100 0.094 0.000 1.174 152 Y CB 1.527 40.043 38.460 0.093 0.000 1.228 152 Y HN -0.064 nan 8.280 nan 0.000 0.473 153 I N 1.455 122.195 120.570 0.284 0.000 2.686 153 I HA 0.442 4.612 4.170 0.001 0.000 0.295 153 I C -1.157 175.077 176.117 0.194 0.000 1.114 153 I CA -0.575 60.837 61.300 0.187 0.000 1.038 153 I CB 1.005 39.075 38.000 0.117 0.000 1.238 153 I HN 0.606 nan 8.210 nan 0.000 0.420 154 C N 5.730 125.131 119.300 0.168 0.000 2.605 154 C HA 0.262 4.723 4.460 0.001 0.000 0.404 154 C C 0.297 175.412 174.990 0.208 0.000 1.284 154 C CA -0.314 58.817 59.018 0.188 0.000 2.199 154 C CB 0.136 27.975 27.740 0.166 0.000 2.647 154 C HN 0.602 nan 8.230 nan 0.000 0.604 155 F N 3.755 123.777 119.950 0.119 0.000 2.563 155 F HA 0.251 4.778 4.527 0.000 0.000 0.363 155 F C -1.725 174.167 175.800 0.154 0.000 1.123 155 F CA -1.339 56.735 58.000 0.123 0.000 1.307 155 F CB 0.249 39.314 39.000 0.109 0.000 1.115 155 F HN 0.446 nan 8.300 nan 0.000 0.592 156 P HA 0.009 nan 4.420 nan 0.000 0.262 156 P C -0.632 176.830 177.300 0.271 0.000 1.182 156 P CA 0.103 63.196 63.100 -0.011 0.000 0.761 156 P CB 0.230 31.849 31.700 -0.135 0.000 0.795 157 T N 1.713 116.401 114.554 0.222 0.000 2.828 157 T HA 0.204 4.554 4.350 0.001 0.000 0.290 157 T C -1.785 172.982 174.700 0.112 0.000 1.019 157 T CA -1.578 60.648 62.100 0.209 0.000 1.031 157 T CB 0.213 69.140 68.868 0.097 0.000 1.001 157 T HN 0.128 nan 8.240 nan 0.000 0.531 158 P HA -0.157 nan 4.420 nan 0.000 0.215 158 P C 2.000 179.155 177.300 -0.240 0.000 1.153 158 P CA 1.128 63.880 63.100 -0.580 0.000 0.853 158 P CB 0.000 31.275 31.700 -0.708 0.000 0.788 159 Q N -0.274 119.443 119.800 -0.137 0.000 2.050 159 Q HA -0.185 4.155 4.340 0.001 0.000 0.202 159 Q C 2.203 178.174 176.000 -0.049 0.000 0.980 159 Q CA 1.429 57.182 55.803 -0.082 0.000 0.840 159 Q CB -1.224 27.483 28.738 -0.051 0.000 0.898 159 Q HN 0.111 nan 8.270 nan 0.000 0.424 160 R N 1.287 121.778 120.500 -0.015 0.000 2.096 160 R HA -0.032 4.308 4.340 0.001 0.000 0.240 160 R C 2.386 178.637 176.300 -0.082 0.000 1.139 160 R CA 1.414 57.518 56.100 0.007 0.000 0.952 160 R CB -0.808 29.534 30.300 0.069 0.000 0.854 160 R HN 0.373 nan 8.270 nan 0.000 0.436 161 L N -0.458 120.704 121.223 -0.101 0.000 2.217 161 L HA 0.012 4.352 4.340 0.001 0.000 0.211 161 L C 2.260 179.053 176.870 -0.129 0.000 1.107 161 L CA 0.993 55.712 54.840 -0.202 0.000 0.783 161 L CB -0.439 41.622 42.059 0.003 0.000 0.919 161 L HN 0.336 nan 8.230 nan 0.000 0.442 162 A N -0.119 122.654 122.820 -0.079 0.000 2.015 162 A HA 0.033 4.353 4.320 0.001 0.000 0.219 162 A C 1.731 179.280 177.584 -0.059 0.000 1.163 162 A CA 1.332 53.329 52.037 -0.067 0.000 0.646 162 A CB -0.335 18.615 19.000 -0.084 0.000 0.806 162 A HN 0.328 nan 8.150 nan 0.000 0.448 163 A N -0.598 122.185 122.820 -0.061 0.000 3.159 163 A HA 0.694 5.015 4.320 0.001 0.000 0.301 163 A C 0.442 178.010 177.584 -0.025 0.000 1.271 163 A CA 0.365 52.383 52.037 -0.031 0.000 0.998 163 A CB -0.837 18.156 19.000 -0.011 0.000 1.101 163 A HN 0.866 nan 8.150 nan 0.000 0.610 164 A N -0.113 122.662 122.820 -0.074 0.000 2.356 164 A HA 0.630 4.950 4.320 0.001 0.000 0.323 164 A C -0.760 176.830 177.584 0.010 0.000 1.119 164 A CA -0.540 51.461 52.037 -0.060 0.000 0.790 164 A CB 0.750 19.498 19.000 -0.419 0.000 1.273 164 A HN 0.343 nan 8.150 nan 0.000 0.452 165 D N 1.760 122.213 120.400 0.087 0.000 2.317 165 D HA 0.381 5.022 4.640 0.001 0.000 0.252 165 D C -1.718 174.623 176.300 0.067 0.000 1.174 165 D CA -1.596 52.445 54.000 0.068 0.000 0.866 165 D CB 1.187 42.032 40.800 0.076 0.000 1.127 165 D HN 0.098 nan 8.370 nan 0.000 0.467 166 P HA -0.198 nan 4.420 nan 0.000 0.217 166 P C 1.046 178.374 177.300 0.047 0.000 1.151 166 P CA 1.119 64.241 63.100 0.037 0.000 0.849 166 P CB 0.268 31.983 31.700 0.026 0.000 0.787 167 Q N -0.721 119.105 119.800 0.045 0.000 2.119 167 Q HA -0.062 4.278 4.340 0.001 0.000 0.201 167 Q C 2.123 178.155 176.000 0.053 0.000 0.972 167 Q CA 1.764 57.591 55.803 0.040 0.000 0.847 167 Q CB -1.241 27.516 28.738 0.031 0.000 0.903 167 Q HN 0.125 nan 8.270 nan 0.000 0.433 168 A N -0.080 122.788 122.820 0.079 0.000 1.877 168 A HA -0.158 4.162 4.320 0.001 0.000 0.216 168 A C 2.065 179.721 177.584 0.119 0.000 1.186 168 A CA 1.388 53.483 52.037 0.097 0.000 0.620 168 A CB -0.831 18.260 19.000 0.153 0.000 0.822 168 A HN 0.412 nan 8.150 nan 0.000 0.443 169 L N -0.504 120.816 121.223 0.162 0.000 2.046 169 L HA -0.214 4.126 4.340 0.001 0.000 0.208 169 L C 2.643 179.563 176.870 0.083 0.000 1.077 169 L CA 1.938 56.870 54.840 0.154 0.000 0.747 169 L CB -0.404 41.722 42.059 0.113 0.000 0.896 169 L HN 0.497 nan 8.230 nan 0.000 0.432 170 K N 0.606 121.042 120.400 0.060 0.000 2.063 170 K HA -0.212 4.109 4.320 0.001 0.000 0.208 170 K C 2.025 178.642 176.600 0.029 0.000 1.048 170 K CA 1.444 57.754 56.287 0.037 0.000 0.928 170 K CB -0.121 32.396 32.500 0.029 0.000 0.713 170 K HN 0.284 nan 8.250 nan 0.000 0.442 171 A N 1.026 123.865 122.820 0.031 0.000 2.125 171 A HA -0.060 4.261 4.320 0.001 0.000 0.219 171 A C 1.900 179.491 177.584 0.012 0.000 1.156 171 A CA 0.909 52.956 52.037 0.016 0.000 0.671 171 A CB -0.383 18.624 19.000 0.012 0.000 0.794 171 A HN 0.347 nan 8.150 nan 0.000 0.459 172 L N -1.680 119.557 121.223 0.023 0.000 2.478 172 L HA 0.152 4.493 4.340 0.001 0.000 0.223 172 L C 1.410 178.286 176.870 0.011 0.000 1.140 172 L CA 0.720 55.570 54.840 0.016 0.000 0.842 172 L CB -0.074 42.006 42.059 0.035 0.000 0.953 172 L HN 0.586 nan 8.230 nan 0.000 0.452 173 G N 0.900 109.707 108.800 0.011 0.000 2.338 173 G HA2 -0.102 3.858 3.960 0.001 0.000 0.115 173 G HA3 -0.102 3.858 3.960 0.001 0.000 0.115 173 G C -0.239 174.663 174.900 0.004 0.000 1.053 173 G CA -0.044 45.058 45.100 0.003 0.000 0.733 173 G HN 0.217 nan 8.290 nan 0.000 0.482 174 M N -2.098 117.509 119.600 0.011 0.000 2.520 174 M HA 0.786 5.266 4.480 0.001 0.000 0.283 174 M C -3.136 173.170 176.300 0.010 0.000 1.237 174 M CA -2.219 53.087 55.300 0.010 0.000 0.885 174 M CB 1.501 34.114 32.600 0.022 0.000 1.727 174 M HN -0.110 nan 8.290 nan 0.000 0.468 175 P HA 0.048 nan 4.420 nan 0.000 0.271 175 P C 0.422 177.730 177.300 0.013 0.000 1.238 175 P CA -0.483 62.620 63.100 0.005 0.000 0.794 175 P CB 0.512 32.212 31.700 0.000 0.000 0.959 176 L N 1.341 122.571 121.223 0.011 0.000 2.093 176 L HA -0.145 4.196 4.340 0.001 0.000 0.208 176 L C 1.855 178.735 176.870 0.016 0.000 1.085 176 L CA 1.959 56.808 54.840 0.015 0.000 0.755 176 L CB -0.776 41.289 42.059 0.011 0.000 0.904 176 L HN 0.146 nan 8.230 nan 0.000 0.435 177 K N -0.230 120.177 120.400 0.013 0.000 2.063 177 K HA -0.224 4.096 4.320 0.001 0.000 0.208 177 K C 2.335 178.949 176.600 0.024 0.000 1.048 177 K CA 1.559 57.854 56.287 0.014 0.000 0.928 177 K CB -0.422 32.084 32.500 0.010 0.000 0.713 177 K HN 0.229 nan 8.250 nan 0.000 0.442 178 R N 0.779 121.295 120.500 0.026 0.000 2.081 178 R HA -0.048 4.292 4.340 0.001 0.000 0.235 178 R C 2.148 178.475 176.300 0.044 0.000 1.131 178 R CA 1.552 57.674 56.100 0.037 0.000 0.960 178 R CB -0.551 29.768 30.300 0.032 0.000 0.856 178 R HN 0.238 nan 8.270 nan 0.000 0.436 179 A N 0.210 123.053 122.820 0.037 0.000 1.933 179 A HA -0.166 4.154 4.320 0.001 0.000 0.218 179 A C 1.929 179.537 177.584 0.039 0.000 1.175 179 A CA 1.665 53.725 52.037 0.038 0.000 0.628 179 A CB -0.412 18.610 19.000 0.037 0.000 0.814 179 A HN 0.472 nan 8.150 nan 0.000 0.444 180 E N -0.400 119.823 120.200 0.038 0.000 2.107 180 E HA -0.031 4.320 4.350 0.001 0.000 0.191 180 E C 2.283 178.925 176.600 0.071 0.000 0.982 180 E CA 0.779 57.204 56.400 0.041 0.000 0.809 180 E CB -0.233 29.480 29.700 0.022 0.000 0.756 180 E HN 0.620 nan 8.360 nan 0.000 0.459 181 A N 0.995 123.858 122.820 0.070 0.000 1.933 181 A HA -0.162 4.159 4.320 0.001 0.000 0.218 181 A C 2.132 179.805 177.584 0.149 0.000 1.175 181 A CA 1.012 53.114 52.037 0.108 0.000 0.628 181 A CB -0.542 18.512 19.000 0.089 0.000 0.814 181 A HN 0.140 nan 8.150 nan 0.000 0.444 182 L N -0.720 120.567 121.223 0.106 0.000 2.027 182 L HA -0.154 4.187 4.340 0.001 0.000 0.206 182 L C 2.508 179.456 176.870 0.130 0.000 1.074 182 L CA 1.231 56.135 54.840 0.106 0.000 0.745 182 L CB -0.554 41.540 42.059 0.058 0.000 0.898 182 L HN 0.366 nan 8.230 nan 0.000 0.433 183 I N -0.723 119.900 120.570 0.088 0.000 2.179 183 I HA -0.345 3.825 4.170 0.001 0.000 0.242 183 I C 2.634 178.801 176.117 0.083 0.000 1.088 183 I CA 1.428 62.764 61.300 0.061 0.000 1.357 183 I CB -0.438 37.578 38.000 0.027 0.000 1.051 183 I HN 0.308 nan 8.210 nan 0.000 0.409 184 H N 0.987 120.067 119.070 0.017 0.000 2.353 184 H HA -0.247 4.310 4.556 0.001 0.000 0.298 184 H C 1.974 177.312 175.328 0.016 0.000 1.103 184 H CA 1.991 58.025 56.048 -0.023 0.000 1.293 184 H CB -0.145 29.586 29.762 -0.051 0.000 1.372 184 H HN 0.178 nan 8.280 nan 0.000 0.501 185 L N 0.269 121.584 121.223 0.154 0.000 2.046 185 L HA -0.067 4.274 4.340 0.001 0.000 0.208 185 L C 2.531 179.542 176.870 0.235 0.000 1.077 185 L CA 1.950 56.938 54.840 0.247 0.000 0.747 185 L CB -1.196 41.053 42.059 0.317 0.000 0.896 185 L HN 0.410 nan 8.230 nan 0.000 0.432 186 A N -0.616 122.358 122.820 0.256 0.000 1.940 186 A HA -0.279 4.042 4.320 0.001 0.000 0.219 186 A C 2.104 179.579 177.584 -0.182 0.000 1.176 186 A CA 2.268 54.290 52.037 -0.025 0.000 0.631 186 A CB -1.014 18.006 19.000 0.033 0.000 0.814 186 A HN 0.673 nan 8.150 nan 0.000 0.446 187 N N -0.113 118.502 118.700 -0.142 0.000 2.106 187 N HA -0.012 4.728 4.740 0.001 0.000 0.188 187 N C 1.959 177.353 175.510 -0.192 0.000 1.029 187 N CA 1.226 54.169 53.050 -0.178 0.000 0.848 187 N CB -0.296 38.073 38.487 -0.197 0.000 1.007 187 N HN 0.463 nan 8.380 nan 0.000 0.423 188 A N 0.935 123.610 122.820 -0.242 0.000 1.940 188 A HA -0.109 4.211 4.320 0.001 0.000 0.219 188 A C 2.256 179.827 177.584 -0.022 0.000 1.176 188 A CA 1.877 53.828 52.037 -0.143 0.000 0.631 188 A CB -0.962 18.014 19.000 -0.041 0.000 0.814 188 A HN 0.370 nan 8.150 nan 0.000 0.446 189 A N -0.417 122.376 122.820 -0.045 0.000 1.898 189 A HA 0.012 4.332 4.320 0.001 0.000 0.216 189 A C 2.142 179.653 177.584 -0.122 0.000 1.181 189 A CA 1.401 53.388 52.037 -0.083 0.000 0.620 189 A CB -0.530 18.283 19.000 -0.311 0.000 0.819 189 A HN 0.476 nan 8.150 nan 0.000 0.442 190 L N -0.750 120.377 121.223 -0.160 0.000 2.141 190 L HA -0.154 4.186 4.340 0.001 0.000 0.209 190 L C 2.279 179.105 176.870 -0.073 0.000 1.094 190 L CA 1.397 56.163 54.840 -0.124 0.000 0.763 190 L CB -0.461 41.521 42.059 -0.129 0.000 0.908 190 L HN 0.475 nan 8.230 nan 0.000 0.437 191 E N -0.349 119.812 120.200 -0.065 0.000 2.442 191 E HA 0.041 4.391 4.350 0.001 0.000 0.195 191 E C 1.234 177.828 176.600 -0.010 0.000 1.030 191 E CA 0.501 56.877 56.400 -0.040 0.000 0.869 191 E CB 0.250 29.919 29.700 -0.052 0.000 0.857 191 E HN 0.523 nan 8.360 nan 0.000 0.505 192 G N 1.325 110.128 108.800 0.005 0.000 2.137 192 G HA2 -0.263 3.698 3.960 0.001 0.000 0.237 192 G HA3 -0.263 3.698 3.960 0.001 0.000 0.237 192 G C 0.856 175.799 174.900 0.070 0.000 1.002 192 G CA 0.618 45.740 45.100 0.037 0.000 0.702 192 G HN 0.266 nan 8.290 nan 0.000 0.515 193 T N -0.511 114.094 114.554 0.085 0.000 3.065 193 T HA 0.252 4.602 4.350 0.001 0.000 0.252 193 T C 0.835 175.692 174.700 0.262 0.000 1.099 193 T CA 0.829 63.018 62.100 0.148 0.000 1.063 193 T CB 0.176 69.108 68.868 0.107 0.000 0.948 193 T HN 0.467 nan 8.240 nan 0.000 0.506 194 L N 3.479 124.846 121.223 0.241 0.000 2.259 194 L HA 0.443 4.784 4.340 0.001 0.000 0.288 194 L C -2.713 174.332 176.870 0.292 0.000 1.051 194 L CA -2.553 52.441 54.840 0.257 0.000 0.824 194 L CB 0.598 42.790 42.059 0.222 0.000 1.206 194 L HN -0.225 nan 8.230 nan 0.000 0.429 195 P HA 0.041 nan 4.420 nan 0.000 0.261 195 P C 0.304 177.914 177.300 0.517 0.000 1.183 195 P CA 0.214 63.523 63.100 0.347 0.000 0.761 195 P CB 0.461 32.323 31.700 0.270 0.000 0.785 196 M N 0.570 120.350 119.600 0.301 0.000 2.501 196 M HA 0.072 4.553 4.480 0.001 0.000 0.261 196 M C 0.966 177.414 176.300 0.247 0.000 1.129 196 M CA 0.895 56.376 55.300 0.301 0.000 1.126 196 M CB -0.498 32.212 32.600 0.184 0.000 1.359 196 M HN 0.284 nan 8.290 nan 0.000 0.471 197 T N 0.132 114.746 114.554 0.099 0.000 2.930 197 T HA 0.538 4.889 4.350 0.001 0.000 0.290 197 T C -0.525 173.972 174.700 -0.338 0.000 1.052 197 T CA -0.703 61.383 62.100 -0.024 0.000 1.017 197 T CB 1.710 70.550 68.868 -0.046 0.000 1.137 197 T HN 0.160 nan 8.240 nan 0.000 0.511 198 I N 5.237 125.596 120.570 -0.352 0.000 2.668 198 I HA 0.254 4.424 4.170 0.001 0.000 0.285 198 I C -1.774 173.994 176.117 -0.583 0.000 1.168 198 I CA -1.504 59.415 61.300 -0.636 0.000 1.424 198 I CB 0.900 38.753 38.000 -0.245 0.000 1.377 198 I HN 0.509 nan 8.210 nan 0.000 0.560 199 P HA 0.187 nan 4.420 nan 0.000 0.281 199 P C 0.449 177.561 177.300 -0.313 0.000 1.249 199 P CA -0.434 62.365 63.100 -0.502 0.000 0.810 199 P CB 1.286 32.632 31.700 -0.590 0.000 1.008 200 G N 1.067 109.748 108.800 -0.198 0.000 2.450 200 G HA2 -0.178 3.782 3.960 0.001 0.000 0.220 200 G HA3 -0.178 3.782 3.960 0.001 0.000 0.220 200 G C 0.469 175.303 174.900 -0.111 0.000 1.130 200 G CA 0.647 45.669 45.100 -0.131 0.000 0.760 200 G HN 0.588 nan 8.290 nan 0.000 0.557 201 D N 0.221 120.552 120.400 -0.114 0.000 2.460 201 D HA 0.326 4.966 4.640 0.001 0.000 0.268 201 D C 1.511 177.767 176.300 -0.073 0.000 1.153 201 D CA -0.481 53.475 54.000 -0.073 0.000 0.929 201 D CB 1.191 41.964 40.800 -0.046 0.000 1.015 201 D HN -0.046 nan 8.370 nan 0.000 0.502 202 V N 2.768 122.641 119.914 -0.068 0.000 2.392 202 V HA -0.219 3.901 4.120 0.001 0.000 0.249 202 V C 2.362 178.511 176.094 0.092 0.000 1.059 202 V CA 1.947 64.248 62.300 0.001 0.000 1.051 202 V CB -0.359 31.493 31.823 0.048 0.000 0.658 202 V HN 0.568 nan 8.190 nan 0.000 0.455 203 E N -0.423 119.807 120.200 0.050 0.000 2.051 203 E HA -0.278 4.072 4.350 0.001 0.000 0.192 203 E C 2.364 179.003 176.600 0.065 0.000 0.991 203 E CA 1.328 57.762 56.400 0.058 0.000 0.799 203 E CB -0.147 29.571 29.700 0.030 0.000 0.748 203 E HN 0.475 nan 8.360 nan 0.000 0.449 204 Q N 0.154 119.980 119.800 0.043 0.000 2.079 204 Q HA -0.113 4.228 4.340 0.001 0.000 0.200 204 Q C 2.064 178.109 176.000 0.075 0.000 0.974 204 Q CA 1.573 57.403 55.803 0.046 0.000 0.840 204 Q CB -0.322 28.429 28.738 0.022 0.000 0.898 204 Q HN 0.393 nan 8.270 nan 0.000 0.430 205 A N 0.391 123.262 122.820 0.086 0.000 1.902 205 A HA -0.155 4.165 4.320 0.001 0.000 0.217 205 A C 2.169 179.904 177.584 0.252 0.000 1.181 205 A CA 1.568 53.703 52.037 0.162 0.000 0.623 205 A CB -0.518 18.538 19.000 0.094 0.000 0.818 205 A HN 0.399 nan 8.150 nan 0.000 0.443 206 M N -1.089 118.663 119.600 0.254 0.000 2.279 206 M HA -0.136 4.344 4.480 0.001 0.000 0.264 206 M C 2.192 178.545 176.300 0.090 0.000 1.062 206 M CA 1.765 57.167 55.300 0.170 0.000 1.099 206 M CB -0.275 32.411 32.600 0.144 0.000 1.394 206 M HN 0.466 nan 8.290 nan 0.000 0.426 207 K N -0.007 120.448 120.400 0.092 0.000 2.062 207 K HA -0.091 4.229 4.320 0.001 0.000 0.205 207 K C 1.791 178.443 176.600 0.085 0.000 1.051 207 K CA 1.509 57.842 56.287 0.076 0.000 0.941 207 K CB 0.065 32.606 32.500 0.068 0.000 0.719 207 K HN 0.159 nan 8.250 nan 0.000 0.440 208 T N 1.842 116.456 114.554 0.101 0.000 2.746 208 T HA -0.107 4.243 4.350 0.001 0.000 0.267 208 T C 1.643 176.419 174.700 0.127 0.000 1.039 208 T CA 0.914 63.096 62.100 0.136 0.000 1.142 208 T CB -0.108 68.850 68.868 0.150 0.000 0.866 208 T HN 0.167 nan 8.240 nan 0.000 0.444 209 L N 0.942 122.154 121.223 -0.018 0.000 2.079 209 L HA -0.166 4.175 4.340 0.001 0.000 0.210 209 L C 2.585 179.353 176.870 -0.170 0.000 1.081 209 L CA 1.562 56.198 54.840 -0.340 0.000 0.752 209 L CB -0.438 41.443 42.059 -0.298 0.000 0.896 209 L HN 0.413 nan 8.230 nan 0.000 0.433 210 Q N -1.272 118.530 119.800 0.002 0.000 2.488 210 Q HA -0.135 4.205 4.340 0.001 0.000 0.211 210 Q C 1.780 177.859 176.000 0.132 0.000 0.967 210 Q CA 1.564 57.404 55.803 0.062 0.000 0.926 210 Q CB -0.007 28.767 28.738 0.060 0.000 0.992 210 Q HN 0.616 nan 8.270 nan 0.000 0.506 211 T N -2.463 112.217 114.554 0.209 0.000 3.088 211 T HA 0.034 4.385 4.350 0.001 0.000 0.259 211 T C 0.350 175.202 174.700 0.254 0.000 1.122 211 T CA -0.206 62.016 62.100 0.204 0.000 1.095 211 T CB -0.071 68.914 68.868 0.195 0.000 0.930 211 T HN -0.106 nan 8.240 nan 0.000 0.508 212 F N 3.972 123.931 119.950 0.015 0.000 2.529 212 F HA 0.367 4.894 4.527 0.001 0.000 0.365 212 F C -1.832 173.900 175.800 -0.113 0.000 1.102 212 F CA -2.945 55.043 58.000 -0.020 0.000 1.271 212 F CB 0.319 39.371 39.000 0.087 0.000 1.120 212 F HN 0.028 nan 8.300 nan 0.000 0.579 213 P HA 0.199 nan 4.420 nan 0.000 0.275 213 P C 0.550 177.861 177.300 0.019 0.000 1.227 213 P CA 0.406 63.448 63.100 -0.097 0.000 0.781 213 P CB 1.218 32.786 31.700 -0.220 0.000 0.906 214 G N 2.704 111.527 108.800 0.039 0.000 2.199 214 G HA2 -0.228 3.732 3.960 0.001 0.000 0.254 214 G HA3 -0.228 3.732 3.960 0.001 0.000 0.254 214 G C 0.082 175.037 174.900 0.092 0.000 0.982 214 G CA -0.175 44.964 45.100 0.064 0.000 0.632 214 G HN 0.534 nan 8.290 nan 0.000 0.529 215 I N 2.257 122.888 120.570 0.102 0.000 2.371 215 I HA 0.528 4.699 4.170 0.001 0.000 0.282 215 I C 1.183 177.350 176.117 0.084 0.000 1.031 215 I CA -0.207 61.145 61.300 0.086 0.000 1.180 215 I CB 0.977 38.999 38.000 0.038 0.000 1.336 215 I HN 0.170 nan 8.210 nan 0.000 0.467 216 G N 4.238 113.106 108.800 0.114 0.000 2.531 216 G HA2 0.238 4.198 3.960 0.001 0.000 0.281 216 G HA3 0.238 4.198 3.960 0.001 0.000 0.281 216 G C 0.732 175.705 174.900 0.122 0.000 1.382 216 G CA -0.470 44.700 45.100 0.117 0.000 1.045 216 G HN 0.629 nan 8.290 nan 0.000 0.533 217 R N -1.565 119.013 120.500 0.130 0.000 2.120 217 R HA -0.106 4.235 4.340 0.001 0.000 0.234 217 R C 2.094 178.479 176.300 0.142 0.000 1.123 217 R CA 1.574 57.744 56.100 0.117 0.000 0.975 217 R CB -0.282 30.087 30.300 0.114 0.000 0.866 217 R HN 0.662 nan 8.270 nan 0.000 0.446 218 W N 0.874 122.208 121.300 0.057 0.000 2.378 218 W HA -0.124 4.536 4.660 0.000 0.000 0.313 218 W C 1.846 178.427 176.519 0.104 0.000 1.197 218 W CA 2.069 59.458 57.345 0.073 0.000 1.304 218 W CB -0.567 28.928 29.460 0.057 0.000 1.148 218 W HN -0.065 nan 8.180 nan 0.000 0.494 219 T N 0.756 115.391 114.554 0.136 0.000 2.746 219 T HA -0.200 4.150 4.350 0.001 0.000 0.267 219 T C 1.944 176.565 174.700 -0.132 0.000 1.039 219 T CA 2.068 64.138 62.100 -0.050 0.000 1.142 219 T CB -0.990 67.970 68.868 0.153 0.000 0.866 219 T HN 0.261 nan 8.240 nan 0.000 0.444 220 A N 1.964 124.735 122.820 -0.081 0.000 1.902 220 A HA -0.142 4.178 4.320 0.001 0.000 0.217 220 A C 2.183 179.697 177.584 -0.116 0.000 1.181 220 A CA 1.749 53.726 52.037 -0.100 0.000 0.623 220 A CB -0.821 18.147 19.000 -0.054 0.000 0.818 220 A HN 0.607 nan 8.150 nan 0.000 0.443 221 N N -1.930 116.694 118.700 -0.126 0.000 2.080 221 N HA -0.188 4.553 4.740 0.001 0.000 0.189 221 N C 1.830 177.204 175.510 -0.226 0.000 1.036 221 N CA 1.566 54.533 53.050 -0.139 0.000 0.846 221 N CB -0.319 38.103 38.487 -0.108 0.000 1.015 221 N HN 0.559 nan 8.380 nan 0.000 0.423 222 Y N 1.128 121.115 120.300 -0.521 0.000 2.181 222 Y HA -0.216 4.334 4.550 0.000 0.000 0.288 222 Y C 2.088 177.759 175.900 -0.382 0.000 1.146 222 Y CA 1.200 58.977 58.100 -0.539 0.000 1.164 222 Y CB -0.601 37.279 38.460 -0.966 0.000 0.982 222 Y HN 0.056 nan 8.280 nan 0.000 0.515 223 F N 0.350 119.980 119.950 -0.534 0.000 2.171 223 F HA -0.108 4.420 4.527 0.001 0.000 0.300 223 F C 2.247 177.602 175.800 -0.742 0.000 1.090 223 F CA 1.468 59.090 58.000 -0.629 0.000 1.293 223 F CB -0.790 37.864 39.000 -0.577 0.000 1.013 223 F HN 0.045 nan 8.300 nan 0.000 0.486 224 A N 0.601 122.986 122.820 -0.725 0.000 1.902 224 A HA -0.151 4.169 4.320 0.001 0.000 0.217 224 A C 2.270 179.600 177.584 -0.424 0.000 1.181 224 A CA 1.690 53.355 52.037 -0.621 0.000 0.623 224 A CB -1.270 17.656 19.000 -0.123 0.000 0.818 224 A HN 0.549 nan 8.150 nan 0.000 0.443 225 L N -0.984 119.997 121.223 -0.403 0.000 2.017 225 L HA -0.180 4.160 4.340 0.001 0.000 0.208 225 L C 2.708 179.319 176.870 -0.431 0.000 1.073 225 L CA 1.592 56.220 54.840 -0.354 0.000 0.745 225 L CB -0.174 41.693 42.059 -0.320 0.000 0.894 225 L HN 0.270 nan 8.230 nan 0.000 0.432 226 R N -0.836 119.296 120.500 -0.613 0.000 2.075 226 R HA 0.090 4.431 4.340 0.001 0.000 0.220 226 R C 2.143 178.106 176.300 -0.561 0.000 1.118 226 R CA 1.096 56.857 56.100 -0.565 0.000 0.986 226 R CB -1.042 28.838 30.300 -0.700 0.000 0.884 226 R HN 0.477 nan 8.270 nan 0.000 0.439 227 G N -0.350 107.922 108.800 -0.880 0.000 2.448 227 G HA2 -0.177 3.783 3.960 0.001 0.000 0.218 227 G HA3 -0.177 3.783 3.960 0.001 0.000 0.218 227 G C 0.677 175.201 174.900 -0.627 0.000 1.135 227 G CA 0.211 44.709 45.100 -1.004 0.000 0.784 227 G HN 0.280 nan 8.290 nan 0.000 0.543 228 W N -0.855 120.088 121.300 -0.595 0.000 2.975 228 W HA 0.333 4.993 4.660 0.000 0.000 0.316 228 W C 0.759 177.121 176.519 -0.262 0.000 1.131 228 W CA -0.437 56.693 57.345 -0.358 0.000 1.624 228 W CB -0.040 29.236 29.460 -0.306 0.000 1.038 228 W HN 0.241 nan 8.180 nan 0.000 0.571 229 Q N -0.696 119.041 119.800 -0.105 0.000 2.487 229 Q HA -0.155 4.185 4.340 0.001 0.000 0.279 229 Q C 0.201 176.155 176.000 -0.076 0.000 1.228 229 Q CA 0.983 56.707 55.803 -0.131 0.000 0.873 229 Q CB -2.204 26.474 28.738 -0.100 0.000 1.260 229 Q HN 0.137 nan 8.270 nan 0.000 0.471 230 A N 0.657 123.451 122.820 -0.044 0.000 2.491 230 A HA 0.243 4.564 4.320 0.001 0.000 0.261 230 A C 1.003 178.549 177.584 -0.064 0.000 1.101 230 A CA -0.092 51.942 52.037 -0.004 0.000 0.772 230 A CB 0.413 19.449 19.000 0.059 0.000 1.043 230 A HN 0.188 nan 8.150 nan 0.000 0.501 231 K N 1.503 121.899 120.400 -0.007 0.000 2.418 231 K HA -0.005 4.315 4.320 0.001 0.000 0.195 231 K C -0.158 176.488 176.600 0.076 0.000 1.035 231 K CA 0.674 56.981 56.287 0.034 0.000 1.003 231 K CB 0.226 32.935 32.500 0.348 0.000 0.793 231 K HN 0.723 nan 8.250 nan 0.000 0.494 232 D N 1.091 121.501 120.400 0.016 0.000 2.980 232 D HA 0.060 4.700 4.640 0.001 0.000 0.333 232 D C -1.067 175.256 176.300 0.039 0.000 1.356 232 D CA -0.387 53.622 54.000 0.014 0.000 0.847 232 D CB 0.285 41.034 40.800 -0.086 0.000 1.122 232 D HN -0.106 nan 8.370 nan 0.000 0.475 233 V N -1.674 118.265 119.914 0.042 0.000 2.735 233 V HA 0.728 4.848 4.120 0.001 0.000 0.310 233 V C -0.813 175.348 176.094 0.112 0.000 1.061 233 V CA -0.910 61.426 62.300 0.060 0.000 0.913 233 V CB 1.646 33.468 31.823 -0.001 0.000 1.005 233 V HN -0.023 nan 8.190 nan 0.000 0.428 234 F N 3.609 123.544 119.950 -0.026 0.000 2.557 234 F HA 0.840 5.367 4.527 0.000 0.000 0.336 234 F C -0.365 175.414 175.800 -0.035 0.000 1.058 234 F CA -1.292 56.687 58.000 -0.036 0.000 0.988 234 F CB 2.232 41.245 39.000 0.022 0.000 1.275 234 F HN 0.459 nan 8.300 nan 0.000 0.488 235 L N 5.303 126.260 121.223 -0.444 0.000 2.679 235 L HA 0.358 4.698 4.340 0.001 0.000 0.238 235 L C -1.779 175.101 176.870 0.017 0.000 1.330 235 L CA -1.574 53.181 54.840 -0.140 0.000 0.935 235 L CB 0.549 42.532 42.059 -0.126 0.000 1.243 235 L HN 0.319 nan 8.230 nan 0.000 0.484 236 P HA -0.118 nan 4.420 nan 0.000 0.231 236 P C 0.189 177.579 177.300 0.150 0.000 1.158 236 P CA 1.122 64.336 63.100 0.189 0.000 0.763 236 P CB 0.560 32.362 31.700 0.169 0.000 0.805 237 D N -0.643 119.882 120.400 0.209 0.000 2.379 237 D HA 0.016 4.657 4.640 0.001 0.000 0.208 237 D C 0.375 176.816 176.300 0.234 0.000 1.065 237 D CA 0.053 54.182 54.000 0.215 0.000 0.848 237 D CB -0.071 40.884 40.800 0.259 0.000 0.949 237 D HN 0.207 nan 8.370 nan 0.000 0.509 238 D N -0.223 120.377 120.400 0.335 0.000 2.472 238 D HA -0.160 4.480 4.640 0.001 0.000 0.237 238 D C 1.140 177.557 176.300 0.196 0.000 1.141 238 D CA 0.061 54.268 54.000 0.345 0.000 0.875 238 D CB 0.794 41.913 40.800 0.533 0.000 1.192 238 D HN -0.093 nan 8.370 nan 0.000 0.450 239 Y N 3.599 123.882 120.300 -0.027 0.000 2.089 239 Y HA -0.160 4.391 4.550 0.001 0.000 0.282 239 Y C 1.738 177.658 175.900 0.033 0.000 1.139 239 Y CA 1.528 59.597 58.100 -0.051 0.000 1.123 239 Y CB -0.567 37.800 38.460 -0.155 0.000 0.980 239 Y HN 0.531 nan 8.280 nan 0.000 0.493 240 L N 0.088 121.287 121.223 -0.039 0.000 2.131 240 L HA -0.167 4.174 4.340 0.001 0.000 0.210 240 L C 2.018 178.957 176.870 0.116 0.000 1.092 240 L CA 1.497 56.289 54.840 -0.080 0.000 0.759 240 L CB -0.916 41.077 42.059 -0.111 0.000 0.903 240 L HN 0.316 nan 8.230 nan 0.000 0.435 241 I N -0.454 120.284 120.570 0.282 0.000 2.394 241 I HA -0.227 3.943 4.170 0.001 0.000 0.251 241 I C 2.307 178.633 176.117 0.348 0.000 1.136 241 I CA 1.120 62.637 61.300 0.362 0.000 1.425 241 I CB -0.992 37.175 38.000 0.277 0.000 1.079 241 I HN 0.360 nan 8.210 nan 0.000 0.425 242 K N 0.266 120.765 120.400 0.165 0.000 2.217 242 K HA -0.167 4.153 4.320 0.001 0.000 0.202 242 K C 1.915 178.579 176.600 0.106 0.000 1.051 242 K CA 0.665 57.032 56.287 0.133 0.000 0.952 242 K CB -0.068 32.458 32.500 0.043 0.000 0.736 242 K HN 0.331 nan 8.250 nan 0.000 0.453 243 Q N 0.467 120.269 119.800 0.004 0.000 2.472 243 Q HA -0.021 4.319 4.340 0.001 0.000 0.208 243 Q C 1.468 177.516 176.000 0.080 0.000 0.958 243 Q CA 0.543 56.325 55.803 -0.035 0.000 0.932 243 Q CB 0.427 29.047 28.738 -0.196 0.000 1.007 243 Q HN 0.078 nan 8.270 nan 0.000 0.508 244 R N -0.996 119.631 120.500 0.212 0.000 2.282 244 R HA 0.105 4.445 4.340 0.001 0.000 0.195 244 R C -0.296 176.087 176.300 0.140 0.000 0.909 244 R CA 0.288 56.526 56.100 0.230 0.000 1.039 244 R CB 0.679 31.159 30.300 0.301 0.000 1.015 244 R HN 0.110 nan 8.270 nan 0.000 0.513 245 F N 1.753 121.819 119.950 0.195 0.000 2.471 245 F HA 0.364 4.892 4.527 0.001 0.000 0.318 245 F C -2.177 173.664 175.800 0.069 0.000 1.308 245 F CA -2.852 55.232 58.000 0.140 0.000 1.162 245 F CB 0.822 39.901 39.000 0.132 0.000 1.383 245 F HN -0.290 nan 8.300 nan 0.000 0.552 246 P HA 0.004 nan 4.420 nan 0.000 0.255 246 P C 0.999 178.354 177.300 0.091 0.000 1.151 246 P CA 1.443 64.597 63.100 0.089 0.000 0.767 246 P CB 0.315 32.035 31.700 0.035 0.000 0.736 247 G N 2.440 111.288 108.800 0.080 0.000 2.168 247 G HA2 -0.319 3.641 3.960 0.001 0.000 0.263 247 G HA3 -0.319 3.641 3.960 0.001 0.000 0.263 247 G C 0.208 175.157 174.900 0.082 0.000 0.977 247 G CA -0.062 45.080 45.100 0.069 0.000 0.659 247 G HN 0.462 nan 8.290 nan 0.000 0.533 248 M N 1.427 121.096 119.600 0.115 0.000 2.314 248 M HA 0.459 4.939 4.480 0.001 0.000 0.342 248 M C 1.165 177.512 176.300 0.079 0.000 1.171 248 M CA 0.081 55.446 55.300 0.109 0.000 1.098 248 M CB 1.275 33.970 32.600 0.158 0.000 1.559 248 M HN 0.361 nan 8.290 nan 0.000 0.459 249 T N -0.840 113.750 114.554 0.059 0.000 2.918 249 T HA 0.351 4.701 4.350 0.001 0.000 0.283 249 T C -2.220 172.500 174.700 0.033 0.000 1.001 249 T CA -1.801 60.327 62.100 0.047 0.000 1.041 249 T CB 1.018 69.911 68.868 0.042 0.000 1.028 249 T HN 0.358 nan 8.240 nan 0.000 0.511 250 P HA -0.186 nan 4.420 nan 0.000 0.217 250 P C 1.549 178.864 177.300 0.025 0.000 1.158 250 P CA 1.966 65.089 63.100 0.039 0.000 0.887 250 P CB -0.251 31.483 31.700 0.057 0.000 0.792 251 A N -1.300 121.536 122.820 0.026 0.000 2.119 251 A HA -0.181 4.139 4.320 0.001 0.000 0.217 251 A C 2.128 179.719 177.584 0.010 0.000 1.153 251 A CA 1.206 53.254 52.037 0.019 0.000 0.692 251 A CB -0.832 18.181 19.000 0.021 0.000 0.799 251 A HN 0.242 nan 8.150 nan 0.000 0.458 252 Q N -0.407 119.403 119.800 0.015 0.000 2.036 252 Q HA 0.035 4.375 4.340 0.001 0.000 0.195 252 Q C 1.964 177.969 176.000 0.008 0.000 0.971 252 Q CA 1.197 57.020 55.803 0.033 0.000 0.826 252 Q CB -0.276 28.497 28.738 0.059 0.000 0.896 252 Q HN 0.679 nan 8.270 nan 0.000 0.449 253 I N 0.920 121.439 120.570 -0.086 0.000 2.194 253 I HA -0.353 3.817 4.170 0.001 0.000 0.246 253 I C 2.681 178.651 176.117 -0.246 0.000 1.093 253 I CA 1.416 62.508 61.300 -0.346 0.000 1.355 253 I CB -0.376 37.343 38.000 -0.468 0.000 1.046 253 I HN 0.198 nan 8.210 nan 0.000 0.413 254 R N 1.137 121.574 120.500 -0.105 0.000 2.070 254 R HA -0.193 4.148 4.340 0.001 0.000 0.233 254 R C 2.608 178.860 176.300 -0.080 0.000 1.137 254 R CA 1.551 57.612 56.100 -0.065 0.000 0.945 254 R CB -0.308 29.992 30.300 0.001 0.000 0.845 254 R HN 0.173 nan 8.270 nan 0.000 0.430 255 R N -0.642 119.832 120.500 -0.044 0.000 2.105 255 R HA -0.205 4.135 4.340 0.001 0.000 0.239 255 R C 2.103 178.353 176.300 -0.084 0.000 1.135 255 R CA 1.797 57.865 56.100 -0.053 0.000 0.967 255 R CB -0.457 29.826 30.300 -0.028 0.000 0.861 255 R HN 0.350 nan 8.270 nan 0.000 0.442 256 Y N 0.695 120.882 120.300 -0.188 0.000 2.089 256 Y HA -0.173 4.377 4.550 0.001 0.000 0.282 256 Y C 2.151 177.770 175.900 -0.468 0.000 1.139 256 Y CA 1.614 59.575 58.100 -0.231 0.000 1.123 256 Y CB -0.683 37.740 38.460 -0.061 0.000 0.980 256 Y HN 0.137 nan 8.280 nan 0.000 0.493 257 A N 0.359 123.055 122.820 -0.207 0.000 2.139 257 A HA -0.243 4.078 4.320 0.001 0.000 0.221 257 A C 1.941 179.335 177.584 -0.317 0.000 1.159 257 A CA 1.863 53.631 52.037 -0.449 0.000 0.662 257 A CB -0.799 17.668 19.000 -0.888 0.000 0.796 257 A HN 0.716 nan 8.150 nan 0.000 0.463 258 E N -0.275 119.762 120.200 -0.270 0.000 2.333 258 E HA -0.219 4.131 4.350 0.001 0.000 0.198 258 E C 2.023 178.484 176.600 -0.231 0.000 1.007 258 E CA 1.063 57.349 56.400 -0.189 0.000 0.845 258 E CB -0.214 29.394 29.700 -0.153 0.000 0.766 258 E HN 0.883 nan 8.360 nan 0.000 0.507 259 R N 0.342 120.580 120.500 -0.437 0.000 2.237 259 R HA -0.079 4.262 4.340 0.001 0.000 0.219 259 R C 1.024 177.160 176.300 -0.273 0.000 1.080 259 R CA 0.700 56.538 56.100 -0.437 0.000 0.995 259 R CB -0.121 29.782 30.300 -0.661 0.000 0.875 259 R HN 0.197 nan 8.270 nan 0.000 0.462 260 W N 2.489 123.784 121.300 -0.007 0.000 3.330 260 W HA 0.284 4.944 4.660 0.000 0.000 0.348 260 W C 0.223 176.758 176.519 0.027 0.000 1.205 260 W CA -1.111 56.261 57.345 0.046 0.000 1.841 260 W CB -0.230 29.277 29.460 0.079 0.000 1.084 260 W HN 0.041 nan 8.180 nan 0.000 0.665 261 K N 3.281 123.741 120.400 0.101 0.000 2.382 261 K HA 0.011 4.331 4.320 0.001 0.000 0.275 261 K C -1.443 175.065 176.600 -0.154 0.000 1.009 261 K CA -0.583 55.679 56.287 -0.041 0.000 0.970 261 K CB 1.177 33.631 32.500 -0.077 0.000 0.934 261 K HN -0.208 nan 8.250 nan 0.000 0.479 262 P HA 0.128 nan 4.420 nan 0.000 0.241 262 P C -1.230 175.580 177.300 -0.817 0.000 1.783 262 P CA -0.248 62.469 63.100 -0.638 0.000 1.052 262 P CB -0.299 30.949 31.700 -0.752 0.000 1.594 263 W N -0.190 121.204 121.300 0.156 0.000 2.145 263 W HA 0.434 5.095 4.660 0.001 0.000 0.370 263 W C 1.529 178.175 176.519 0.213 0.000 0.850 263 W CA -0.649 56.826 57.345 0.217 0.000 2.615 263 W CB 0.349 29.937 29.460 0.213 0.000 1.376 263 W HN -0.120 nan 8.180 nan 0.000 0.654 264 R N -0.050 120.632 120.500 0.303 0.000 2.159 264 R HA -0.120 4.220 4.340 0.001 0.000 0.237 264 R C 1.958 178.407 176.300 0.250 0.000 1.131 264 R CA 1.594 57.895 56.100 0.335 0.000 0.982 264 R CB -0.064 30.418 30.300 0.304 0.000 0.868 264 R HN 0.087 nan 8.270 nan 0.000 0.453 265 S N -0.337 115.418 115.700 0.091 0.000 2.383 265 S HA -0.109 4.362 4.470 0.001 0.000 0.227 265 S C 1.395 175.863 174.600 -0.220 0.000 1.026 265 S CA 1.040 59.155 58.200 -0.143 0.000 0.981 265 S CB -0.177 62.856 63.200 -0.279 0.000 0.818 265 S HN 0.324 nan 8.310 nan 0.000 0.472 266 Y N 1.698 121.986 120.300 -0.018 0.000 2.220 266 Y HA 0.029 4.579 4.550 0.001 0.000 0.291 266 Y C 2.623 178.467 175.900 -0.093 0.000 1.129 266 Y CA 0.487 58.527 58.100 -0.101 0.000 1.161 266 Y CB -0.860 37.568 38.460 -0.053 0.000 0.997 266 Y HN 0.250 nan 8.280 nan 0.000 0.522 267 A N 0.004 122.860 122.820 0.060 0.000 1.902 267 A HA -0.189 4.131 4.320 0.001 0.000 0.217 267 A C 2.198 179.632 177.584 -0.250 0.000 1.181 267 A CA 1.691 53.558 52.037 -0.283 0.000 0.623 267 A CB -1.131 17.508 19.000 -0.602 0.000 0.818 267 A HN 0.430 nan 8.150 nan 0.000 0.443 268 L N -0.043 121.109 121.223 -0.118 0.000 2.012 268 L HA -0.168 4.172 4.340 0.001 0.000 0.210 268 L C 2.263 178.796 176.870 -0.562 0.000 1.073 268 L CA 1.948 56.495 54.840 -0.489 0.000 0.748 268 L CB -0.699 40.857 42.059 -0.838 0.000 0.891 268 L HN 0.400 nan 8.230 nan 0.000 0.431 269 L N -1.093 119.891 121.223 -0.398 0.000 2.042 269 L HA -0.278 4.063 4.340 0.001 0.000 0.210 269 L C 2.560 179.401 176.870 -0.047 0.000 1.076 269 L CA 1.721 56.454 54.840 -0.178 0.000 0.749 269 L CB -0.818 41.078 42.059 -0.272 0.000 0.893 269 L HN 0.410 nan 8.230 nan 0.000 0.432 270 H N -0.615 118.350 119.070 -0.175 0.000 2.353 270 H HA -0.140 4.416 4.556 0.001 0.000 0.300 270 H C 2.302 177.551 175.328 -0.131 0.000 1.090 270 H CA 1.748 57.692 56.048 -0.173 0.000 1.327 270 H CB 0.005 29.594 29.762 -0.289 0.000 1.383 270 H HN 0.217 nan 8.280 nan 0.000 0.508 271 I N -0.681 119.783 120.570 -0.177 0.000 2.179 271 I HA -0.312 3.859 4.170 0.001 0.000 0.242 271 I C 1.802 177.954 176.117 0.058 0.000 1.088 271 I CA 0.762 61.882 61.300 -0.300 0.000 1.357 271 I CB -0.224 37.474 38.000 -0.505 0.000 1.051 271 I HN 0.405 nan 8.210 nan 0.000 0.409 272 W N 0.577 121.860 121.300 -0.029 0.000 2.338 272 W HA -0.208 4.452 4.660 0.000 0.000 0.304 272 W C 1.933 178.330 176.519 -0.203 0.000 1.212 272 W CA 1.036 58.344 57.345 -0.062 0.000 1.264 272 W CB -1.060 28.432 29.460 0.053 0.000 1.142 272 W HN 0.197 nan 8.180 nan 0.000 0.512 273 Y N -0.726 119.763 120.300 0.315 0.000 2.583 273 Y HA 0.179 4.730 4.550 0.001 0.000 0.294 273 Y C 0.419 176.419 175.900 0.166 0.000 1.170 273 Y CA 0.374 58.626 58.100 0.254 0.000 1.265 273 Y CB -0.332 38.320 38.460 0.319 0.000 1.119 273 Y HN -0.390 nan 8.280 nan 0.000 0.522 274 T N 0.177 114.850 114.554 0.199 0.000 2.963 274 T HA 0.085 4.435 4.350 0.001 0.000 0.343 274 T C 1.026 175.834 174.700 0.181 0.000 1.146 274 T CA -0.385 61.833 62.100 0.195 0.000 1.016 274 T CB 0.979 69.976 68.868 0.215 0.000 1.046 274 T HN 0.166 nan 8.240 nan 0.000 0.496 275 E N 3.673 123.957 120.200 0.139 0.000 2.095 275 E HA -0.181 4.169 4.350 0.001 0.000 0.212 275 E C 1.822 178.485 176.600 0.104 0.000 1.044 275 E CA 2.182 58.642 56.400 0.099 0.000 0.857 275 E CB -0.324 29.426 29.700 0.083 0.000 0.764 275 E HN 0.726 nan 8.360 nan 0.000 0.462 276 G N -1.287 107.581 108.800 0.114 0.000 3.936 276 G HA2 0.114 4.074 3.960 0.001 0.000 0.296 276 G HA3 0.114 4.074 3.960 0.001 0.000 0.296 276 G C -0.679 174.280 174.900 0.099 0.000 1.121 276 G CA -0.484 44.666 45.100 0.085 0.000 0.899 276 G HN 0.210 nan 8.290 nan 0.000 0.542 277 W N 2.164 123.456 121.300 -0.014 0.000 2.148 277 W HA 0.445 5.106 4.660 0.000 0.000 0.347 277 W C 0.424 176.889 176.519 -0.090 0.000 1.288 277 W CA 0.266 57.588 57.345 -0.038 0.000 1.252 277 W CB 0.630 30.070 29.460 -0.033 0.000 1.156 277 W HN 0.350 nan 8.180 nan 0.000 0.580 278 Q N 5.180 124.298 119.800 -1.137 0.000 2.438 278 Q HA 0.310 4.650 4.340 0.001 0.000 0.272 278 Q C -2.730 172.258 176.000 -1.688 0.000 0.994 278 Q CA -2.155 53.008 55.803 -1.066 0.000 0.887 278 Q CB 1.714 30.164 28.738 -0.481 0.000 1.432 278 Q HN 0.226 nan 8.270 nan 0.000 0.392 279 P HA -0.124 nan 4.420 nan 0.000 0.266 279 P C -0.578 176.511 177.300 -0.353 0.000 1.186 279 P CA 0.276 62.925 63.100 -0.752 0.000 0.767 279 P CB 0.473 31.971 31.700 -0.336 0.000 0.820 280 D N 1.999 122.379 120.400 -0.033 0.000 2.571 280 D HA -0.056 4.584 4.640 0.001 0.000 0.231 280 D C 0.736 177.020 176.300 -0.028 0.000 1.133 280 D CA 0.706 54.697 54.000 -0.015 0.000 0.862 280 D CB 0.389 41.233 40.800 0.074 0.000 1.179 280 D HN 0.353 nan 8.370 nan 0.000 0.474 281 E N 0.969 121.136 120.200 -0.056 0.000 1.842 281 E HA 0.271 4.621 4.350 0.001 0.000 0.278 281 E C -0.099 176.489 176.600 -0.019 0.000 1.171 281 E CA -0.127 56.248 56.400 -0.042 0.000 1.127 281 E CB 0.322 29.991 29.700 -0.051 0.000 1.100 281 E HN 0.373 nan 8.360 nan 0.000 0.456 282 A N 0.000 122.818 122.820 -0.004 0.000 2.254 282 A HA 0.000 4.320 4.320 0.001 0.000 0.244 282 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 282 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486