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 1q2w_1_B DATA FIRST_RESID -1 DATA SEQUENCE SLSGFRKMAF PSGKVEGCMV QVTCGTTTLN GLWLDDTVYC PRHVICTXXX DATA SEQUENCE XXXPNYEDLL IRKSNHSFLV QAGNVQLRVI GHSMQNCLLR LKVDTSNPKT DATA SEQUENCE PKYKFVRIQP GQTFSVLACY NGSPSGVYQC AMRPNHTIKG SFLNGSCGSV DATA SEQUENCE GFNIDYDCVS FCYMHHMELP TGVHAGTDLE GKFYGPFVDR QTAQAAGTDT DATA SEQUENCE TITLNVLAWL YAAVINGDRW FLNRFTTTLN DFNLVAMKYN YEPLTQDHVD DATA SEQUENCE ILGPLSAQTG IAVLDMCAAL KELLQNGMNG RTILGSTILE DEFTPFDVVR DATA SEQUENCE QCS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.610 174.600 0.016 0.000 1.055 -1 S CA 0.000 58.203 58.200 0.004 0.000 1.107 -1 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 0 L N 1.789 123.033 121.223 0.035 0.000 2.416 0 L HA 0.286 4.616 4.340 -0.016 0.000 0.272 0 L C 1.125 178.023 176.870 0.047 0.000 1.161 0 L CA -0.144 54.733 54.840 0.063 0.000 0.845 0 L CB 0.670 42.813 42.059 0.140 0.000 1.119 0 L HN 0.749 nan 8.230 nan 0.000 0.464 1 S N 1.123 116.854 115.700 0.051 0.000 2.501 1 S HA 0.198 4.658 4.470 -0.016 0.000 0.220 1 S C 0.527 175.160 174.600 0.055 0.000 0.997 1 S CA 0.539 58.762 58.200 0.040 0.000 0.919 1 S CB 0.311 63.536 63.200 0.040 0.000 0.778 1 S HN 0.912 nan 8.310 nan 0.000 0.523 2 G N 0.024 108.890 108.800 0.109 0.000 2.576 2 G HA2 0.542 4.493 3.960 -0.016 0.000 0.290 2 G HA3 0.542 4.493 3.960 -0.016 0.000 0.290 2 G C -1.959 173.155 174.900 0.356 0.000 1.442 2 G CA -0.604 44.591 45.100 0.159 0.000 0.792 2 G HN 0.028 nan 8.290 nan 0.000 0.491 3 F N 0.625 120.593 119.950 0.030 0.000 2.492 3 F HA 0.697 5.215 4.527 -0.015 0.000 0.327 3 F C 0.687 176.557 175.800 0.117 0.000 1.079 3 F CA -1.279 56.719 58.000 -0.002 0.000 0.967 3 F CB 2.148 41.014 39.000 -0.223 0.000 1.169 3 F HN 0.092 nan 8.300 nan 0.000 0.472 4 R N 1.834 122.453 120.500 0.198 0.000 2.540 4 R HA 0.305 4.635 4.340 -0.016 0.000 0.287 4 R C -0.437 176.039 176.300 0.294 0.000 0.980 4 R CA -1.007 55.213 56.100 0.200 0.000 0.966 4 R CB 1.433 31.777 30.300 0.073 0.000 1.106 4 R HN 0.434 nan 8.270 nan 0.000 0.480 5 K N 3.536 124.068 120.400 0.222 0.000 2.351 5 K HA 0.134 4.445 4.320 -0.016 0.000 0.287 5 K C 0.169 176.748 176.600 -0.035 0.000 1.068 5 K CA 0.423 56.723 56.287 0.022 0.000 0.998 5 K CB 0.324 32.739 32.500 -0.141 0.000 0.968 5 K HN 0.402 nan 8.250 nan 0.000 0.464 6 M N 2.071 121.629 119.600 -0.069 0.000 2.336 6 M HA 0.335 4.806 4.480 -0.016 0.000 0.342 6 M C 0.149 176.305 176.300 -0.241 0.000 1.128 6 M CA -0.686 54.533 55.300 -0.136 0.000 1.016 6 M CB 1.893 34.403 32.600 -0.150 0.000 1.665 6 M HN 0.491 nan 8.290 nan 0.000 0.445 7 A N 2.442 125.142 122.820 -0.201 0.000 2.279 7 A HA 0.765 5.076 4.320 -0.016 0.000 0.303 7 A C -0.691 176.748 177.584 -0.242 0.000 1.108 7 A CA -0.518 51.376 52.037 -0.237 0.000 0.830 7 A CB 0.387 19.310 19.000 -0.127 0.000 1.106 7 A HN 0.673 nan 8.150 nan 0.000 0.493 8 F N 0.535 120.447 119.950 -0.063 0.000 2.496 8 F HA 0.323 4.840 4.527 -0.015 0.000 0.344 8 F C -1.652 174.224 175.800 0.126 0.000 1.155 8 F CA -1.137 56.894 58.000 0.052 0.000 1.302 8 F CB -0.115 38.956 39.000 0.118 0.000 1.159 8 F HN 0.302 nan 8.300 nan 0.000 0.595 9 P HA 0.021 nan 4.420 nan 0.000 0.264 9 P C 0.045 177.503 177.300 0.263 0.000 1.193 9 P CA 0.240 63.470 63.100 0.216 0.000 0.763 9 P CB 0.558 32.354 31.700 0.159 0.000 0.810 10 S N 1.075 116.904 115.700 0.216 0.000 2.575 10 S HA 0.074 4.534 4.470 -0.016 0.000 0.215 10 S C 1.979 176.607 174.600 0.047 0.000 0.966 10 S CA 0.325 58.653 58.200 0.212 0.000 0.911 10 S CB -0.583 62.761 63.200 0.240 0.000 0.780 10 S HN 0.485 nan 8.310 nan 0.000 0.514 11 G N 2.585 111.414 108.800 0.048 0.000 2.418 11 G HA2 -0.166 3.785 3.960 -0.016 0.000 0.217 11 G HA3 -0.166 3.785 3.960 -0.016 0.000 0.217 11 G C 1.464 176.350 174.900 -0.022 0.000 1.158 11 G CA 0.601 45.712 45.100 0.020 0.000 0.771 11 G HN 0.546 nan 8.290 nan 0.000 0.545 12 K N -0.197 120.170 120.400 -0.054 0.000 2.147 12 K HA -0.009 4.302 4.320 -0.016 0.000 0.205 12 K C 2.440 178.975 176.600 -0.108 0.000 1.049 12 K CA 0.962 57.200 56.287 -0.082 0.000 0.936 12 K CB -0.063 32.377 32.500 -0.100 0.000 0.722 12 K HN 0.270 nan 8.250 nan 0.000 0.446 13 V N 1.079 120.871 119.914 -0.204 0.000 2.599 13 V HA -0.125 3.985 4.120 -0.016 0.000 0.245 13 V C 1.725 177.790 176.094 -0.048 0.000 1.046 13 V CA 1.318 63.509 62.300 -0.182 0.000 1.065 13 V CB -0.254 31.230 31.823 -0.565 0.000 0.703 13 V HN 0.266 nan 8.190 nan 0.000 0.464 14 E N 0.994 121.180 120.200 -0.023 0.000 2.118 14 E HA -0.188 4.152 4.350 -0.016 0.000 0.195 14 E C 2.226 178.849 176.600 0.039 0.000 0.992 14 E CA 1.361 57.779 56.400 0.031 0.000 0.804 14 E CB -0.426 29.300 29.700 0.043 0.000 0.741 14 E HN 0.634 nan 8.360 nan 0.000 0.458 15 G N -0.033 108.775 108.800 0.014 0.000 2.598 15 G HA2 -0.192 3.759 3.960 -0.016 0.000 0.215 15 G HA3 -0.192 3.759 3.960 -0.016 0.000 0.215 15 G C 1.246 176.153 174.900 0.011 0.000 1.131 15 G CA 0.515 45.620 45.100 0.009 0.000 0.785 15 G HN 0.299 nan 8.290 nan 0.000 0.539 16 C N 0.730 120.043 119.300 0.022 0.000 2.906 16 C HA 0.447 4.897 4.460 -0.016 0.000 0.274 16 C C 0.554 175.623 174.990 0.130 0.000 1.257 16 C CA -0.838 58.208 59.018 0.046 0.000 1.695 16 C CB -0.903 26.822 27.740 -0.026 0.000 1.958 16 C HN 0.224 nan 8.230 nan 0.000 0.619 17 M N 2.168 121.839 119.600 0.117 0.000 2.188 17 M HA 0.513 4.984 4.480 -0.016 0.000 0.357 17 M C -0.116 176.252 176.300 0.113 0.000 1.204 17 M CA -0.012 55.347 55.300 0.099 0.000 1.095 17 M CB 0.784 33.434 32.600 0.082 0.000 1.604 17 M HN 0.192 nan 8.290 nan 0.000 0.464 18 V N 1.219 121.169 119.914 0.061 0.000 3.160 18 V HA 0.657 4.768 4.120 -0.016 0.000 0.310 18 V C -1.001 175.065 176.094 -0.045 0.000 1.181 18 V CA -0.999 61.298 62.300 -0.006 0.000 1.047 18 V CB 2.164 33.935 31.823 -0.087 0.000 1.068 18 V HN 0.880 nan 8.190 nan 0.000 0.441 19 Q N 0.805 120.559 119.800 -0.077 0.000 2.271 19 Q HA 0.727 5.057 4.340 -0.016 0.000 0.258 19 Q C -1.636 174.305 176.000 -0.099 0.000 0.936 19 Q CA -0.625 55.125 55.803 -0.088 0.000 0.909 19 Q CB 2.013 30.695 28.738 -0.094 0.000 1.253 19 Q HN 0.812 nan 8.270 nan 0.000 0.440 20 V N 3.386 123.247 119.914 -0.088 0.000 2.448 20 V HA 0.497 4.608 4.120 -0.016 0.000 0.295 20 V C -0.470 175.594 176.094 -0.050 0.000 1.025 20 V CA -0.564 61.695 62.300 -0.068 0.000 0.859 20 V CB 1.908 33.691 31.823 -0.065 0.000 0.988 20 V HN 0.848 nan 8.190 nan 0.000 0.431 21 T N 3.291 117.822 114.554 -0.038 0.000 2.861 21 T HA 0.479 4.820 4.350 -0.016 0.000 0.287 21 T C -0.932 173.731 174.700 -0.062 0.000 1.003 21 T CA -0.391 61.678 62.100 -0.052 0.000 0.977 21 T CB 1.459 70.283 68.868 -0.073 0.000 0.996 21 T HN 0.793 nan 8.240 nan 0.000 0.448 22 C N 3.419 122.666 119.300 -0.089 0.000 2.505 22 C HA 0.733 5.183 4.460 -0.016 0.000 0.342 22 C C 1.288 176.187 174.990 -0.151 0.000 1.121 22 C CA 0.869 59.773 59.018 -0.190 0.000 1.306 22 C CB -0.727 26.869 27.740 -0.239 0.000 1.897 22 C HN 1.287 nan 8.230 nan 0.000 0.446 23 G N 5.390 114.090 108.800 -0.167 0.000 2.629 23 G HA2 -0.337 3.613 3.960 -0.016 0.000 0.313 23 G HA3 -0.337 3.613 3.960 -0.016 0.000 0.313 23 G C 0.991 175.843 174.900 -0.080 0.000 1.217 23 G CA 1.471 46.501 45.100 -0.117 0.000 0.994 23 G HN 1.778 nan 8.290 nan 0.000 0.549 24 T N -1.878 112.643 114.554 -0.055 0.000 3.086 24 T HA 0.442 4.783 4.350 -0.016 0.000 0.250 24 T C 0.899 175.585 174.700 -0.024 0.000 1.074 24 T CA 1.409 63.488 62.100 -0.036 0.000 0.988 24 T CB 0.140 68.994 68.868 -0.023 0.000 0.988 24 T HN 0.749 nan 8.240 nan 0.000 0.530 25 T N 2.521 117.061 114.554 -0.024 0.000 2.771 25 T HA 0.525 4.865 4.350 -0.016 0.000 0.291 25 T C -0.371 174.316 174.700 -0.022 0.000 0.954 25 T CA -0.324 61.774 62.100 -0.003 0.000 1.045 25 T CB 1.489 70.372 68.868 0.025 0.000 0.917 25 T HN 0.254 nan 8.240 nan 0.000 0.484 26 T N 3.510 118.050 114.554 -0.024 0.000 2.876 26 T HA 0.733 5.074 4.350 -0.016 0.000 0.289 26 T C -1.231 173.439 174.700 -0.050 0.000 1.014 26 T CA -0.666 61.403 62.100 -0.051 0.000 0.986 26 T CB 0.319 69.140 68.868 -0.078 0.000 1.021 26 T HN 0.492 nan 8.240 nan 0.000 0.458 27 L N 2.270 123.452 121.223 -0.068 0.000 2.816 27 L HA 0.709 5.040 4.340 -0.016 0.000 0.262 27 L C -0.756 176.066 176.870 -0.080 0.000 1.106 27 L CA -1.216 53.583 54.840 -0.068 0.000 0.973 27 L CB 0.454 42.466 42.059 -0.079 0.000 1.570 27 L HN 0.416 nan 8.230 nan 0.000 0.379 28 N N -0.120 118.541 118.700 -0.065 0.000 2.509 28 N HA 0.663 5.394 4.740 -0.016 0.000 0.287 28 N C -0.481 174.982 175.510 -0.078 0.000 1.121 28 N CA 0.178 53.199 53.050 -0.048 0.000 0.977 28 N CB 1.834 40.327 38.487 0.010 0.000 1.167 28 N HN 0.976 nan 8.380 nan 0.000 0.476 29 G N 0.056 108.819 108.800 -0.061 0.000 2.600 29 G HA2 0.565 4.516 3.960 -0.016 0.000 0.303 29 G HA3 0.565 4.516 3.960 -0.016 0.000 0.303 29 G C -1.419 173.467 174.900 -0.023 0.000 1.253 29 G CA -0.406 44.654 45.100 -0.066 0.000 0.974 29 G HN 0.373 nan 8.290 nan 0.000 0.483 30 L N 0.569 121.785 121.223 -0.013 0.000 2.298 30 L HA 0.652 4.983 4.340 -0.016 0.000 0.284 30 L C -1.445 175.507 176.870 0.137 0.000 1.013 30 L CA -1.010 53.819 54.840 -0.018 0.000 0.824 30 L CB 1.305 43.234 42.059 -0.216 0.000 1.221 30 L HN 0.558 nan 8.230 nan 0.000 0.418 31 W N 8.019 129.266 121.300 -0.087 0.000 2.283 31 W HA 0.593 5.244 4.660 -0.015 0.000 0.317 31 W C -1.838 174.634 176.519 -0.077 0.000 1.042 31 W CA -1.337 55.971 57.345 -0.061 0.000 1.348 31 W CB 0.565 29.991 29.460 -0.057 0.000 1.216 31 W HN 0.358 nan 8.180 nan 0.000 0.404 32 L N 7.862 129.145 121.223 0.101 0.000 2.381 32 L HA 0.284 4.615 4.340 -0.016 0.000 0.274 32 L C 0.614 177.467 176.870 -0.029 0.000 0.988 32 L CA -0.826 53.929 54.840 -0.142 0.000 0.824 32 L CB 1.693 43.536 42.059 -0.362 0.000 1.263 32 L HN 0.396 nan 8.230 nan 0.000 0.410 33 D N 1.781 122.107 120.400 -0.123 0.000 3.417 33 D HA -0.277 4.354 4.640 -0.016 0.000 0.163 33 D C 0.339 176.688 176.300 0.082 0.000 1.070 33 D CA 2.151 56.131 54.000 -0.033 0.000 1.047 33 D CB -0.155 40.678 40.800 0.055 0.000 0.514 33 D HN 0.950 nan 8.370 nan 0.000 0.532 34 D N 0.445 120.923 120.400 0.130 0.000 2.460 34 D HA 0.130 4.761 4.640 -0.016 0.000 0.229 34 D C -0.283 176.091 176.300 0.124 0.000 1.170 34 D CA 0.103 54.217 54.000 0.191 0.000 0.827 34 D CB -0.187 40.682 40.800 0.115 0.000 0.973 34 D HN 0.077 nan 8.370 nan 0.000 0.496 35 T N -0.318 114.307 114.554 0.119 0.000 2.841 35 T HA 0.472 4.813 4.350 -0.016 0.000 0.283 35 T C -0.476 174.198 174.700 -0.043 0.000 1.000 35 T CA -0.632 61.416 62.100 -0.086 0.000 0.977 35 T CB 2.461 71.164 68.868 -0.275 0.000 0.979 35 T HN -0.135 nan 8.240 nan 0.000 0.446 36 V N 3.635 123.423 119.914 -0.211 0.000 2.417 36 V HA 0.443 4.554 4.120 -0.016 0.000 0.291 36 V C -1.227 174.690 176.094 -0.296 0.000 1.024 36 V CA -0.864 61.343 62.300 -0.157 0.000 0.861 36 V CB 0.811 32.517 31.823 -0.195 0.000 0.985 36 V HN 0.820 nan 8.190 nan 0.000 0.436 37 Y N 3.899 124.129 120.300 -0.118 0.000 2.341 37 Y HA 0.678 5.219 4.550 -0.015 0.000 0.337 37 Y C 0.443 176.227 175.900 -0.193 0.000 1.014 37 Y CA -0.544 57.462 58.100 -0.156 0.000 1.111 37 Y CB 1.779 40.130 38.460 -0.181 0.000 1.194 37 Y HN 0.874 nan 8.280 nan 0.000 0.462 38 C N 1.818 121.062 119.300 -0.094 0.000 3.311 38 C HA 0.661 5.112 4.460 -0.016 0.000 0.325 38 C C -3.097 171.743 174.990 -0.249 0.000 1.352 38 C CA -2.864 56.046 59.018 -0.180 0.000 1.308 38 C CB 1.749 29.382 27.740 -0.177 0.000 1.619 38 C HN 0.516 nan 8.230 nan 0.000 0.469 39 P HA 0.213 nan 4.420 nan 0.000 0.267 39 P C 0.846 177.938 177.300 -0.347 0.000 1.205 39 P CA 0.103 62.880 63.100 -0.538 0.000 0.765 39 P CB 0.482 31.543 31.700 -1.066 0.000 0.828 40 R N 4.613 124.995 120.500 -0.197 0.000 2.159 40 R HA -0.203 4.127 4.340 -0.016 0.000 0.237 40 R C 1.661 177.956 176.300 -0.008 0.000 1.131 40 R CA 1.539 57.555 56.100 -0.140 0.000 0.982 40 R CB -1.059 29.084 30.300 -0.261 0.000 0.868 40 R HN 0.632 nan 8.270 nan 0.000 0.453 41 H N 0.320 119.414 119.070 0.040 0.000 2.567 41 H HA 0.019 4.565 4.556 -0.016 0.000 0.276 41 H C 1.565 176.969 175.328 0.128 0.000 1.016 41 H CA 0.709 56.890 56.048 0.221 0.000 1.186 41 H CB 0.092 29.993 29.762 0.232 0.000 1.351 41 H HN 0.174 nan 8.280 nan 0.000 0.605 42 V N 2.432 122.317 119.914 -0.048 0.000 2.594 42 V HA -0.204 3.906 4.120 -0.016 0.000 0.253 42 V C 2.443 178.589 176.094 0.086 0.000 1.069 42 V CA 1.507 63.812 62.300 0.008 0.000 1.082 42 V CB -0.645 31.166 31.823 -0.021 0.000 0.680 42 V HN 0.666 nan 8.190 nan 0.000 0.469 43 I N -2.062 118.595 120.570 0.144 0.000 3.111 43 I HA 0.055 4.216 4.170 -0.016 0.000 0.272 43 I C 0.967 177.132 176.117 0.081 0.000 1.268 43 I CA 0.067 61.425 61.300 0.097 0.000 1.467 43 I CB -0.861 37.231 38.000 0.152 0.000 1.087 43 I HN 0.213 nan 8.210 nan 0.000 0.467 44 C N 0.920 120.306 119.300 0.144 0.000 2.335 44 C HA 0.568 5.018 4.460 -0.016 0.000 0.363 44 C C 1.018 176.047 174.990 0.065 0.000 1.198 44 C CA -0.258 58.815 59.018 0.091 0.000 2.279 44 C CB 1.424 29.244 27.740 0.134 0.000 2.334 44 C HN 0.500 nan 8.230 nan 0.000 0.559 53 N N 0.353 118.971 118.700 -0.138 0.000 2.642 53 N HA -0.190 4.541 4.740 -0.016 0.000 0.269 53 N C 0.577 176.039 175.510 -0.080 0.000 1.073 53 N CA 0.524 53.536 53.050 -0.063 0.000 0.748 53 N CB -0.837 37.628 38.487 -0.038 0.000 0.894 53 N HN 0.442 nan 8.380 nan 0.000 0.548 54 Y N 0.523 120.850 120.300 0.045 0.000 2.165 54 Y HA -0.219 4.322 4.550 -0.015 0.000 0.286 54 Y C 2.000 177.934 175.900 0.057 0.000 1.155 54 Y CA 1.792 59.927 58.100 0.058 0.000 1.164 54 Y CB -0.039 38.464 38.460 0.071 0.000 0.978 54 Y HN 0.356 nan 8.280 nan 0.000 0.513 55 E N -0.005 120.320 120.200 0.208 0.000 2.114 55 E HA -0.226 4.115 4.350 -0.016 0.000 0.199 55 E C 1.712 178.371 176.600 0.098 0.000 1.008 55 E CA 1.814 58.292 56.400 0.131 0.000 0.810 55 E CB -0.380 29.376 29.700 0.093 0.000 0.739 55 E HN 0.446 nan 8.360 nan 0.000 0.456 56 D N -0.692 119.749 120.400 0.068 0.000 2.183 56 D HA -0.041 4.590 4.640 -0.016 0.000 0.205 56 D C 1.705 178.027 176.300 0.038 0.000 0.962 56 D CA 0.382 54.406 54.000 0.040 0.000 0.849 56 D CB 0.100 40.908 40.800 0.013 0.000 0.978 56 D HN 0.059 nan 8.370 nan 0.000 0.488 57 L N 0.823 122.067 121.223 0.035 0.000 2.141 57 L HA -0.098 4.232 4.340 -0.016 0.000 0.209 57 L C 2.234 179.143 176.870 0.066 0.000 1.094 57 L CA 0.962 55.818 54.840 0.026 0.000 0.763 57 L CB -0.949 41.114 42.059 0.005 0.000 0.908 57 L HN 0.073 nan 8.230 nan 0.000 0.437 58 L N -1.254 120.043 121.223 0.123 0.000 2.240 58 L HA -0.038 4.293 4.340 -0.016 0.000 0.211 58 L C 2.228 179.196 176.870 0.162 0.000 1.106 58 L CA 1.177 56.118 54.840 0.168 0.000 0.793 58 L CB -0.257 41.937 42.059 0.225 0.000 0.927 58 L HN 0.115 nan 8.230 nan 0.000 0.446 59 I N -0.516 120.124 120.570 0.115 0.000 2.361 59 I HA -0.238 3.922 4.170 -0.016 0.000 0.251 59 I C 2.011 178.172 176.117 0.073 0.000 1.133 59 I CA 1.044 62.403 61.300 0.098 0.000 1.413 59 I CB -0.183 37.855 38.000 0.064 0.000 1.073 59 I HN 0.188 nan 8.210 nan 0.000 0.424 60 R N 0.746 121.271 120.500 0.041 0.000 2.323 60 R HA 0.047 4.378 4.340 -0.016 0.000 0.198 60 R C -0.067 176.217 176.300 -0.027 0.000 0.988 60 R CA 0.472 56.575 56.100 0.005 0.000 1.041 60 R CB -0.152 30.140 30.300 -0.014 0.000 0.926 60 R HN 0.178 nan 8.270 nan 0.000 0.476 61 K N 1.192 121.581 120.400 -0.017 0.000 2.259 61 K HA 0.268 4.578 4.320 -0.016 0.000 0.252 61 K C -0.095 176.464 176.600 -0.069 0.000 0.936 61 K CA -0.364 55.845 56.287 -0.130 0.000 0.810 61 K CB 2.293 34.644 32.500 -0.248 0.000 1.143 61 K HN -0.021 nan 8.250 nan 0.000 0.427 62 S N 0.654 116.286 115.700 -0.112 0.000 2.689 62 S HA 0.300 4.761 4.470 -0.016 0.000 0.306 62 S C 0.803 175.409 174.600 0.010 0.000 1.104 62 S CA -0.675 57.538 58.200 0.023 0.000 0.973 62 S CB 1.113 64.355 63.200 0.070 0.000 1.121 62 S HN 0.460 nan 8.310 nan 0.000 0.523 63 N N 1.080 119.885 118.700 0.174 0.000 2.096 63 N HA -0.222 4.508 4.740 -0.016 0.000 0.195 63 N C 1.337 176.981 175.510 0.223 0.000 1.017 63 N CA 2.095 55.285 53.050 0.234 0.000 0.870 63 N CB -1.023 37.587 38.487 0.205 0.000 1.024 63 N HN 0.839 nan 8.380 nan 0.000 0.434 64 H N 0.497 119.585 119.070 0.030 0.000 2.524 64 H HA 0.194 4.741 4.556 -0.016 0.000 0.282 64 H C 1.627 176.904 175.328 -0.084 0.000 1.016 64 H CA 0.754 56.793 56.048 -0.014 0.000 1.270 64 H CB -0.060 29.687 29.762 -0.024 0.000 1.394 64 H HN 0.069 nan 8.280 nan 0.000 0.568 65 S N -0.384 115.189 115.700 -0.212 0.000 2.400 65 S HA -0.095 4.365 4.470 -0.016 0.000 0.232 65 S C 0.002 174.264 174.600 -0.563 0.000 1.025 65 S CA 0.645 58.548 58.200 -0.494 0.000 0.993 65 S CB -0.187 62.562 63.200 -0.753 0.000 0.808 65 S HN 0.236 nan 8.310 nan 0.000 0.478 66 F N 1.323 121.162 119.950 -0.185 0.000 2.385 66 F HA 0.497 5.015 4.527 -0.016 0.000 0.360 66 F C -0.237 175.467 175.800 -0.160 0.000 1.122 66 F CA -1.155 56.745 58.000 -0.166 0.000 1.090 66 F CB 0.839 39.744 39.000 -0.159 0.000 1.150 66 F HN -0.042 nan 8.300 nan 0.000 0.472 67 L N 5.604 126.821 121.223 -0.010 0.000 2.257 67 L HA 0.678 5.009 4.340 -0.016 0.000 0.290 67 L C -1.021 175.816 176.870 -0.054 0.000 1.044 67 L CA -0.417 54.390 54.840 -0.054 0.000 0.810 67 L CB 0.947 42.952 42.059 -0.091 0.000 1.193 67 L HN 0.348 nan 8.230 nan 0.000 0.425 68 V N 5.578 125.439 119.914 -0.088 0.000 2.448 68 V HA 0.534 4.645 4.120 -0.016 0.000 0.295 68 V C -0.418 175.567 176.094 -0.182 0.000 1.025 68 V CA -0.532 61.676 62.300 -0.152 0.000 0.859 68 V CB 1.556 33.250 31.823 -0.216 0.000 0.988 68 V HN 0.786 nan 8.190 nan 0.000 0.431 69 Q N 2.866 122.564 119.800 -0.170 0.000 2.321 69 Q HA 0.759 5.090 4.340 -0.016 0.000 0.270 69 Q C -0.676 175.237 176.000 -0.145 0.000 1.032 69 Q CA -0.606 55.109 55.803 -0.148 0.000 0.784 69 Q CB 2.686 31.369 28.738 -0.093 0.000 1.264 69 Q HN 0.866 nan 8.270 nan 0.000 0.448 70 A N 2.216 124.950 122.820 -0.144 0.000 2.316 70 A HA 0.717 5.028 4.320 -0.016 0.000 0.324 70 A C 0.769 178.364 177.584 0.019 0.000 1.375 70 A CA 0.312 52.323 52.037 -0.043 0.000 0.882 70 A CB 0.059 19.034 19.000 -0.043 0.000 1.152 70 A HN 0.927 nan 8.150 nan 0.000 0.512 71 G N 3.322 112.139 108.800 0.028 0.000 2.685 71 G HA2 -0.443 3.508 3.960 -0.016 0.000 0.329 71 G HA3 -0.443 3.508 3.960 -0.016 0.000 0.329 71 G C 0.917 175.821 174.900 0.006 0.000 1.271 71 G CA 1.247 46.363 45.100 0.027 0.000 1.003 71 G HN 0.804 nan 8.290 nan 0.000 0.549 72 N N -0.075 118.633 118.700 0.014 0.000 2.446 72 N HA 0.213 4.943 4.740 -0.016 0.000 0.179 72 N C 0.616 176.122 175.510 -0.007 0.000 1.054 72 N CA 0.374 53.426 53.050 0.004 0.000 0.905 72 N CB 0.284 38.778 38.487 0.012 0.000 0.973 72 N HN 0.351 nan 8.380 nan 0.000 0.448 73 V N 2.758 122.669 119.914 -0.005 0.000 2.479 73 V HA -0.007 4.104 4.120 -0.016 0.000 0.281 73 V C 0.099 176.149 176.094 -0.074 0.000 1.031 73 V CA -0.049 62.239 62.300 -0.020 0.000 1.038 73 V CB 0.729 32.561 31.823 0.014 0.000 0.981 73 V HN 0.214 nan 8.190 nan 0.000 0.478 74 Q N 5.394 125.156 119.800 -0.064 0.000 2.295 74 Q HA 0.449 4.780 4.340 -0.016 0.000 0.259 74 Q C -0.678 175.250 176.000 -0.119 0.000 0.976 74 Q CA -0.108 55.643 55.803 -0.086 0.000 0.923 74 Q CB 1.465 30.175 28.738 -0.047 0.000 1.185 74 Q HN 0.630 nan 8.270 nan 0.000 0.410 75 L N 2.723 123.831 121.223 -0.191 0.000 2.277 75 L HA 0.429 4.760 4.340 -0.016 0.000 0.284 75 L C 0.568 177.349 176.870 -0.149 0.000 1.028 75 L CA -0.636 54.064 54.840 -0.233 0.000 0.835 75 L CB 0.953 42.724 42.059 -0.480 0.000 1.215 75 L HN 0.399 nan 8.230 nan 0.000 0.425 76 R N 2.487 122.939 120.500 -0.079 0.000 2.484 76 R HA 0.217 4.548 4.340 -0.016 0.000 0.293 76 R C -0.698 175.580 176.300 -0.037 0.000 1.023 76 R CA -0.350 55.733 56.100 -0.030 0.000 1.037 76 R CB 0.710 31.007 30.300 -0.005 0.000 0.951 76 R HN 0.386 nan 8.270 nan 0.000 0.418 77 V N 7.882 127.791 119.914 -0.008 0.000 2.488 77 V HA 0.069 4.180 4.120 -0.016 0.000 0.277 77 V C 1.222 177.333 176.094 0.028 0.000 1.046 77 V CA 0.082 62.373 62.300 -0.014 0.000 0.986 77 V CB 1.082 32.910 31.823 0.009 0.000 0.989 77 V HN 0.838 nan 8.190 nan 0.000 0.475 78 I N 1.564 122.140 120.570 0.009 0.000 4.240 78 I HA 0.702 4.863 4.170 -0.016 0.000 0.331 78 I C 0.584 176.719 176.117 0.031 0.000 1.381 78 I CA -0.004 61.312 61.300 0.026 0.000 1.136 78 I CB 0.799 38.804 38.000 0.009 0.000 1.137 78 I HN 0.617 nan 8.210 nan 0.000 0.411 79 G N 1.720 110.537 108.800 0.028 0.000 2.703 79 G HA2 0.565 4.516 3.960 -0.016 0.000 0.294 79 G HA3 0.565 4.516 3.960 -0.016 0.000 0.294 79 G C -1.773 173.139 174.900 0.021 0.000 1.451 79 G CA -0.427 44.680 45.100 0.011 0.000 0.869 79 G HN 0.446 nan 8.290 nan 0.000 0.516 80 H N -1.369 117.636 119.070 -0.109 0.000 3.038 80 H HA 0.833 5.380 4.556 -0.016 0.000 0.362 80 H C -0.835 174.428 175.328 -0.108 0.000 1.167 80 H CA -0.511 55.428 56.048 -0.183 0.000 1.197 80 H CB 1.560 31.167 29.762 -0.258 0.000 1.840 80 H HN 1.021 nan 8.280 nan 0.000 0.540 81 S N 2.663 118.305 115.700 -0.098 0.000 2.638 81 S HA 0.537 4.998 4.470 -0.016 0.000 0.274 81 S C -0.612 173.967 174.600 -0.035 0.000 1.157 81 S CA -1.126 57.026 58.200 -0.080 0.000 0.826 81 S CB 2.630 65.772 63.200 -0.098 0.000 1.139 81 S HN 0.744 nan 8.310 nan 0.000 0.474 82 M N 1.762 121.357 119.600 -0.008 0.000 2.300 82 M HA 0.465 4.936 4.480 -0.016 0.000 0.348 82 M C -1.033 175.256 176.300 -0.017 0.000 1.151 82 M CA -0.213 55.082 55.300 -0.008 0.000 1.046 82 M CB 1.518 34.132 32.600 0.023 0.000 1.647 82 M HN 0.866 nan 8.290 nan 0.000 0.451 83 Q N 5.085 124.870 119.800 -0.025 0.000 2.337 83 Q HA 0.288 4.618 4.340 -0.016 0.000 0.264 83 Q C -0.515 175.465 176.000 -0.033 0.000 1.007 83 Q CA -0.451 55.343 55.803 -0.014 0.000 0.727 83 Q CB 0.832 29.577 28.738 0.012 0.000 1.256 83 Q HN 1.092 nan 8.270 nan 0.000 0.467 84 N N 1.573 120.254 118.700 -0.032 0.000 1.347 84 N HA -0.289 4.442 4.740 -0.016 0.000 0.141 84 N C 0.169 175.636 175.510 -0.071 0.000 0.677 84 N CA 2.068 55.092 53.050 -0.044 0.000 1.016 84 N CB -1.200 37.253 38.487 -0.058 0.000 1.268 84 N HN 0.708 nan 8.380 nan 0.000 0.487 85 C N 1.797 121.039 119.300 -0.098 0.000 2.780 85 C HA 0.479 4.930 4.460 -0.016 0.000 0.287 85 C C 0.790 175.738 174.990 -0.069 0.000 1.288 85 C CA -0.479 58.471 59.018 -0.112 0.000 1.713 85 C CB -1.411 26.255 27.740 -0.123 0.000 1.955 85 C HN 0.171 nan 8.230 nan 0.000 0.613 86 L N 0.508 121.684 121.223 -0.077 0.000 2.334 86 L HA 0.543 4.874 4.340 -0.016 0.000 0.272 86 L C -0.262 176.561 176.870 -0.079 0.000 1.020 86 L CA -0.528 54.273 54.840 -0.066 0.000 0.812 86 L CB 1.280 43.317 42.059 -0.037 0.000 1.264 86 L HN 0.036 nan 8.230 nan 0.000 0.439 87 L N 2.297 123.457 121.223 -0.105 0.000 2.289 87 L HA 0.453 4.784 4.340 -0.016 0.000 0.285 87 L C -0.334 176.423 176.870 -0.189 0.000 1.049 87 L CA -0.507 54.253 54.840 -0.133 0.000 0.804 87 L CB 1.291 43.253 42.059 -0.162 0.000 1.195 87 L HN 0.574 nan 8.230 nan 0.000 0.428 88 R N 5.298 125.670 120.500 -0.214 0.000 2.310 88 R HA 0.532 4.863 4.340 -0.016 0.000 0.324 88 R C -1.271 174.842 176.300 -0.312 0.000 0.955 88 R CA -0.517 55.384 56.100 -0.331 0.000 0.830 88 R CB 1.222 31.345 30.300 -0.295 0.000 1.154 88 R HN 0.496 nan 8.270 nan 0.000 0.458 89 L N 3.260 124.266 121.223 -0.361 0.000 2.298 89 L HA 0.419 4.749 4.340 -0.016 0.000 0.284 89 L C 0.204 176.930 176.870 -0.240 0.000 1.013 89 L CA -0.687 53.956 54.840 -0.327 0.000 0.824 89 L CB 1.412 43.222 42.059 -0.414 0.000 1.221 89 L HN 0.379 nan 8.230 nan 0.000 0.418 90 K N 3.480 123.782 120.400 -0.164 0.000 2.322 90 K HA 0.437 4.747 4.320 -0.016 0.000 0.283 90 K C -0.480 176.070 176.600 -0.084 0.000 1.042 90 K CA -0.344 55.882 56.287 -0.103 0.000 0.958 90 K CB 1.129 33.589 32.500 -0.068 0.000 0.984 90 K HN 0.500 nan 8.250 nan 0.000 0.473 91 V N 0.418 120.297 119.914 -0.057 0.000 3.103 91 V HA 0.296 4.407 4.120 -0.016 0.000 0.318 91 V C 0.551 176.645 176.094 -0.001 0.000 1.114 91 V CA -0.607 61.654 62.300 -0.064 0.000 1.020 91 V CB 1.626 33.354 31.823 -0.159 0.000 1.085 91 V HN 0.862 nan 8.190 nan 0.000 0.446 92 D N -0.461 119.936 120.400 -0.006 0.000 2.347 92 D HA 0.044 4.675 4.640 -0.016 0.000 0.215 92 D C 0.581 176.923 176.300 0.070 0.000 0.976 92 D CA 0.526 54.541 54.000 0.025 0.000 0.884 92 D CB -0.166 40.641 40.800 0.012 0.000 0.915 92 D HN 0.627 nan 8.370 nan 0.000 0.526 93 T N -0.044 114.585 114.554 0.126 0.000 2.840 93 T HA 0.327 4.668 4.350 -0.016 0.000 0.287 93 T C -0.726 174.205 174.700 0.386 0.000 0.991 93 T CA -0.729 61.511 62.100 0.234 0.000 0.964 93 T CB 1.844 70.888 68.868 0.294 0.000 0.954 93 T HN -0.046 nan 8.240 nan 0.000 0.438 94 S N 3.185 119.017 115.700 0.219 0.000 2.510 94 S HA 0.120 4.581 4.470 -0.016 0.000 0.279 94 S C 0.505 175.064 174.600 -0.069 0.000 1.284 94 S CA -0.626 57.647 58.200 0.122 0.000 1.059 94 S CB -0.072 63.149 63.200 0.035 0.000 0.901 94 S HN 0.627 nan 8.310 nan 0.000 0.491 95 N N 5.510 123.874 118.700 -0.561 0.000 2.434 95 N HA 0.121 4.852 4.740 -0.016 0.000 0.268 95 N C -1.883 173.272 175.510 -0.591 0.000 1.256 95 N CA -1.606 50.670 53.050 -1.289 0.000 0.914 95 N CB 1.079 38.336 38.487 -2.050 0.000 1.088 95 N HN 0.361 nan 8.380 nan 0.000 0.478 96 P HA -0.043 nan 4.420 nan 0.000 0.226 96 P C 0.115 177.299 177.300 -0.192 0.000 1.153 96 P CA 1.225 64.204 63.100 -0.201 0.000 0.777 96 P CB 0.268 31.901 31.700 -0.112 0.000 0.794 97 K N -1.183 119.056 120.400 -0.268 0.000 2.437 97 K HA 0.126 4.437 4.320 -0.016 0.000 0.198 97 K C 0.087 176.576 176.600 -0.185 0.000 1.024 97 K CA 0.078 56.253 56.287 -0.187 0.000 1.148 97 K CB -0.238 32.164 32.500 -0.163 0.000 0.860 97 K HN 0.063 nan 8.250 nan 0.000 0.515 98 T N 4.640 119.056 114.554 -0.229 0.000 2.831 98 T HA 0.030 4.370 4.350 -0.016 0.000 0.291 98 T C -1.818 172.865 174.700 -0.029 0.000 0.981 98 T CA -0.763 61.250 62.100 -0.145 0.000 1.174 98 T CB 0.359 69.152 68.868 -0.126 0.000 0.929 98 T HN 0.191 nan 8.240 nan 0.000 0.532 99 P HA 0.295 nan 4.420 nan 0.000 0.278 99 P C -0.568 176.816 177.300 0.140 0.000 1.266 99 P CA -0.859 62.274 63.100 0.055 0.000 0.807 99 P CB 0.877 32.597 31.700 0.033 0.000 1.094 100 K N 0.832 121.275 120.400 0.072 0.000 2.484 100 K HA 0.161 4.472 4.320 -0.016 0.000 0.280 100 K C -0.030 176.633 176.600 0.105 0.000 1.013 100 K CA 0.689 57.004 56.287 0.046 0.000 1.029 100 K CB -0.346 32.146 32.500 -0.014 0.000 0.902 100 K HN 0.523 nan 8.250 nan 0.000 0.481 101 Y N -0.905 119.373 120.300 -0.038 0.000 2.638 101 Y HA 0.606 5.147 4.550 -0.016 0.000 0.335 101 Y C -1.232 174.637 175.900 -0.052 0.000 1.155 101 Y CA -1.387 56.703 58.100 -0.017 0.000 1.046 101 Y CB 1.578 40.143 38.460 0.175 0.000 1.303 101 Y HN 0.329 nan 8.280 nan 0.000 0.460 102 K N 1.164 121.605 120.400 0.069 0.000 2.509 102 K HA 0.577 4.887 4.320 -0.016 0.000 0.266 102 K C -2.076 174.766 176.600 0.403 0.000 0.987 102 K CA -0.914 55.376 56.287 0.006 0.000 0.868 102 K CB 2.243 34.738 32.500 -0.009 0.000 1.421 102 K HN 0.459 nan 8.250 nan 0.000 0.444 103 F N 1.752 121.800 119.950 0.164 0.000 2.427 103 F HA 0.416 4.934 4.527 -0.016 0.000 0.346 103 F C 0.043 175.886 175.800 0.071 0.000 1.120 103 F CA -1.208 56.877 58.000 0.142 0.000 1.033 103 F CB 1.550 40.597 39.000 0.079 0.000 1.126 103 F HN 0.178 nan 8.300 nan 0.000 0.462 104 V N 1.339 121.403 119.914 0.249 0.000 2.962 104 V HA 0.697 4.808 4.120 -0.016 0.000 0.313 104 V C -0.790 175.380 176.094 0.127 0.000 1.099 104 V CA -1.309 61.077 62.300 0.144 0.000 0.971 104 V CB 2.174 34.053 31.823 0.093 0.000 1.028 104 V HN 0.726 nan 8.190 nan 0.000 0.430 105 R N 2.496 123.070 120.500 0.123 0.000 2.229 105 R HA 0.652 4.983 4.340 -0.016 0.000 0.332 105 R C -0.668 175.757 176.300 0.209 0.000 0.989 105 R CA -0.650 55.561 56.100 0.185 0.000 0.842 105 R CB 1.247 31.619 30.300 0.120 0.000 1.119 105 R HN 0.874 nan 8.270 nan 0.000 0.456 106 I N 2.952 123.669 120.570 0.245 0.000 2.779 106 I HA 0.011 4.172 4.170 -0.016 0.000 0.285 106 I C -0.183 176.028 176.117 0.156 0.000 1.134 106 I CA 0.467 61.825 61.300 0.097 0.000 1.398 106 I CB 1.017 38.954 38.000 -0.105 0.000 1.404 106 I HN 0.619 nan 8.210 nan 0.000 0.587 107 Q N 6.962 126.831 119.800 0.116 0.000 2.205 107 Q HA 0.454 4.785 4.340 -0.016 0.000 0.249 107 Q C -2.293 173.771 176.000 0.107 0.000 0.948 107 Q CA -2.114 53.773 55.803 0.140 0.000 0.895 107 Q CB 0.423 29.238 28.738 0.129 0.000 1.249 107 Q HN 0.357 nan 8.270 nan 0.000 0.458 108 P HA 0.034 nan 4.420 nan 0.000 0.265 108 P C 0.631 177.950 177.300 0.031 0.000 1.193 108 P CA 1.139 64.270 63.100 0.051 0.000 0.765 108 P CB 0.334 32.045 31.700 0.019 0.000 0.823 109 G N 1.632 110.427 108.800 -0.008 0.000 2.284 109 G HA2 -0.224 3.727 3.960 -0.016 0.000 0.230 109 G HA3 -0.224 3.727 3.960 -0.016 0.000 0.230 109 G C 0.152 175.044 174.900 -0.012 0.000 1.021 109 G CA -0.336 44.748 45.100 -0.028 0.000 0.619 109 G HN 0.574 nan 8.290 nan 0.000 0.510 110 Q N 1.254 121.071 119.800 0.029 0.000 2.368 110 Q HA 0.528 4.859 4.340 -0.016 0.000 0.237 110 Q C 0.619 176.654 176.000 0.058 0.000 0.987 110 Q CA 0.623 56.457 55.803 0.052 0.000 0.896 110 Q CB 0.908 29.689 28.738 0.072 0.000 1.241 110 Q HN 0.552 nan 8.270 nan 0.000 0.485 111 T N -1.381 113.202 114.554 0.048 0.000 2.950 111 T HA 0.805 5.146 4.350 -0.016 0.000 0.288 111 T C -0.575 174.198 174.700 0.122 0.000 1.035 111 T CA -0.765 61.300 62.100 -0.059 0.000 1.028 111 T CB 0.818 69.607 68.868 -0.132 0.000 1.109 111 T HN 0.544 nan 8.240 nan 0.000 0.514 112 F N -2.282 117.583 119.950 -0.143 0.000 2.773 112 F HA 0.731 5.249 4.527 -0.015 0.000 0.314 112 F C -0.899 174.731 175.800 -0.283 0.000 1.160 112 F CA -1.324 56.579 58.000 -0.162 0.000 0.920 112 F CB 0.847 39.759 39.000 -0.146 0.000 1.323 112 F HN 0.581 nan 8.300 nan 0.000 0.457 113 S N 0.778 116.319 115.700 -0.266 0.000 2.585 113 S HA 0.764 5.224 4.470 -0.016 0.000 0.277 113 S C -0.826 173.466 174.600 -0.513 0.000 1.241 113 S CA -0.705 57.168 58.200 -0.546 0.000 1.041 113 S CB 1.805 64.536 63.200 -0.780 0.000 0.987 113 S HN 0.540 nan 8.310 nan 0.000 0.512 114 V N 3.054 122.661 119.914 -0.512 0.000 2.540 114 V HA 0.398 4.509 4.120 -0.016 0.000 0.302 114 V C -0.739 175.221 176.094 -0.225 0.000 1.035 114 V CA -0.725 61.398 62.300 -0.294 0.000 0.873 114 V CB 1.587 33.047 31.823 -0.604 0.000 0.992 114 V HN 0.702 nan 8.190 nan 0.000 0.428 115 L N 5.501 126.847 121.223 0.205 0.000 2.287 115 L HA 0.735 5.066 4.340 -0.016 0.000 0.280 115 L C 0.627 177.603 176.870 0.176 0.000 1.055 115 L CA 0.017 54.983 54.840 0.210 0.000 0.863 115 L CB 0.586 42.844 42.059 0.333 0.000 1.245 115 L HN 0.754 nan 8.230 nan 0.000 0.432 116 A N 4.653 127.537 122.820 0.107 0.000 2.492 116 A HA 0.479 4.790 4.320 -0.016 0.000 0.254 116 A C -0.139 177.564 177.584 0.199 0.000 1.091 116 A CA -0.182 51.966 52.037 0.185 0.000 0.768 116 A CB -0.224 18.868 19.000 0.152 0.000 1.028 116 A HN 0.802 nan 8.150 nan 0.000 0.498 117 C N 0.965 120.406 119.300 0.235 0.000 2.779 117 C HA 0.691 5.141 4.460 -0.016 0.000 0.314 117 C C -0.754 174.392 174.990 0.260 0.000 1.231 117 C CA -0.509 58.634 59.018 0.208 0.000 1.652 117 C CB 1.428 29.264 27.740 0.160 0.000 2.198 117 C HN 0.831 nan 8.230 nan 0.000 0.483 118 Y N 1.721 122.077 120.300 0.095 0.000 2.326 118 Y HA 0.360 4.901 4.550 -0.016 0.000 0.329 118 Y C 0.403 176.341 175.900 0.063 0.000 0.973 118 Y CA -0.554 57.596 58.100 0.083 0.000 1.162 118 Y CB 0.281 38.784 38.460 0.072 0.000 1.147 118 Y HN 0.957 nan 8.280 nan 0.000 0.456 119 N N 4.680 123.138 118.700 -0.404 0.000 2.699 119 N HA -0.254 4.477 4.740 -0.016 0.000 0.256 119 N C 0.897 176.305 175.510 -0.171 0.000 0.993 119 N CA 0.840 53.665 53.050 -0.375 0.000 0.759 119 N CB -0.914 37.191 38.487 -0.637 0.000 0.906 119 N HN 1.284 nan 8.380 nan 0.000 0.541 120 G N -1.750 107.009 108.800 -0.067 0.000 2.199 120 G HA2 -0.325 3.626 3.960 -0.016 0.000 0.254 120 G HA3 -0.325 3.626 3.960 -0.016 0.000 0.254 120 G C 0.017 174.936 174.900 0.032 0.000 0.982 120 G CA 0.330 45.421 45.100 -0.016 0.000 0.632 120 G HN 0.465 nan 8.290 nan 0.000 0.529 121 S N 2.529 118.261 115.700 0.055 0.000 2.438 121 S HA 0.580 5.041 4.470 -0.016 0.000 0.316 121 S C -2.400 172.278 174.600 0.130 0.000 1.084 121 S CA -0.927 57.332 58.200 0.098 0.000 1.107 121 S CB 2.163 65.438 63.200 0.126 0.000 0.981 121 S HN 0.190 nan 8.310 nan 0.000 0.466 122 P HA 0.106 nan 4.420 nan 0.000 0.267 122 P C 0.315 177.688 177.300 0.122 0.000 1.205 122 P CA 0.025 63.198 63.100 0.123 0.000 0.765 122 P CB 0.684 32.448 31.700 0.106 0.000 0.828 123 S N 1.884 117.662 115.700 0.130 0.000 2.539 123 S HA 0.475 4.936 4.470 -0.016 0.000 0.226 123 S C 0.767 175.420 174.600 0.089 0.000 1.054 123 S CA 0.244 58.508 58.200 0.106 0.000 0.910 123 S CB 0.134 63.398 63.200 0.107 0.000 0.818 123 S HN 0.575 nan 8.310 nan 0.000 0.490 124 G N 0.198 109.061 108.800 0.105 0.000 2.601 124 G HA2 0.544 4.494 3.960 -0.016 0.000 0.291 124 G HA3 0.544 4.494 3.960 -0.016 0.000 0.291 124 G C -2.191 172.775 174.900 0.110 0.000 1.456 124 G CA -0.267 44.896 45.100 0.104 0.000 0.804 124 G HN 0.639 nan 8.290 nan 0.000 0.499 125 V N 0.741 120.717 119.914 0.103 0.000 2.841 125 V HA 0.931 5.042 4.120 -0.016 0.000 0.310 125 V C -1.484 174.638 176.094 0.047 0.000 1.090 125 V CA -0.813 61.499 62.300 0.021 0.000 0.930 125 V CB 1.567 33.431 31.823 0.067 0.000 1.014 125 V HN 1.374 nan 8.190 nan 0.000 0.425 126 Y N 2.591 122.827 120.300 -0.106 0.000 2.638 126 Y HA 0.810 5.350 4.550 -0.016 0.000 0.335 126 Y C -0.877 174.883 175.900 -0.233 0.000 1.155 126 Y CA -1.286 56.713 58.100 -0.168 0.000 1.046 126 Y CB 1.512 39.853 38.460 -0.198 0.000 1.303 126 Y HN 0.576 nan 8.280 nan 0.000 0.460 127 Q N 1.645 121.391 119.800 -0.090 0.000 2.256 127 Q HA 0.712 5.043 4.340 -0.016 0.000 0.257 127 Q C -0.894 174.956 176.000 -0.251 0.000 0.936 127 Q CA -0.386 55.264 55.803 -0.255 0.000 0.903 127 Q CB 1.404 29.983 28.738 -0.265 0.000 1.263 127 Q HN 0.991 nan 8.270 nan 0.000 0.440 128 C N 0.794 119.813 119.300 -0.467 0.000 3.236 128 C HA 1.051 5.502 4.460 -0.016 0.000 0.312 128 C C -0.595 174.015 174.990 -0.634 0.000 1.374 128 C CA -0.775 57.953 59.018 -0.483 0.000 1.455 128 C CB 0.961 28.451 27.740 -0.418 0.000 1.834 128 C HN 0.951 nan 8.230 nan 0.000 0.460 129 A N 1.191 123.738 122.820 -0.455 0.000 2.340 129 A HA 0.773 5.084 4.320 -0.016 0.000 0.331 129 A C -0.396 177.037 177.584 -0.252 0.000 1.140 129 A CA -0.474 51.357 52.037 -0.343 0.000 0.801 129 A CB 1.013 19.878 19.000 -0.224 0.000 1.234 129 A HN 1.241 nan 8.150 nan 0.000 0.469 130 M N 2.991 122.543 119.600 -0.081 0.000 2.292 130 M HA 0.213 4.684 4.480 -0.016 0.000 0.342 130 M C 0.342 176.618 176.300 -0.041 0.000 1.538 130 M CA -0.219 55.083 55.300 0.003 0.000 1.163 130 M CB -0.330 32.293 32.600 0.040 0.000 1.823 130 M HN 0.604 nan 8.290 nan 0.000 0.462 131 R N 5.728 126.205 120.500 -0.038 0.000 2.738 131 R HA 0.181 4.511 4.340 -0.016 0.000 0.268 131 R C -1.741 174.497 176.300 -0.104 0.000 1.062 131 R CA -1.741 54.321 56.100 -0.063 0.000 1.158 131 R CB -0.805 29.472 30.300 -0.039 0.000 1.046 131 R HN 0.455 nan 8.270 nan 0.000 0.493 132 P HA -0.153 nan 4.420 nan 0.000 0.218 132 P C 0.529 177.634 177.300 -0.324 0.000 1.146 132 P CA 1.390 64.380 63.100 -0.183 0.000 0.813 132 P CB 0.122 31.763 31.700 -0.098 0.000 0.778 133 N N -1.902 116.704 118.700 -0.157 0.000 2.370 133 N HA -0.108 4.622 4.740 -0.016 0.000 0.198 133 N C -0.029 175.561 175.510 0.134 0.000 1.156 133 N CA 0.015 53.042 53.050 -0.037 0.000 0.839 133 N CB -1.288 37.254 38.487 0.091 0.000 0.989 133 N HN 0.246 nan 8.380 nan 0.000 0.468 134 H N -1.714 117.482 119.070 0.209 0.000 2.969 134 H HA -0.142 4.405 4.556 -0.015 0.000 0.269 134 H C -0.378 175.204 175.328 0.422 0.000 1.230 134 H CA 1.260 57.491 56.048 0.305 0.000 1.123 134 H CB -2.555 27.403 29.762 0.328 0.000 1.289 134 H HN 0.652 nan 8.280 nan 0.000 0.364 135 T N -1.322 113.437 114.554 0.341 0.000 2.926 135 T HA 0.769 5.110 4.350 -0.016 0.000 0.289 135 T C 0.640 175.433 174.700 0.155 0.000 1.054 135 T CA -0.696 61.560 62.100 0.260 0.000 1.015 135 T CB 3.100 72.058 68.868 0.150 0.000 1.167 135 T HN 0.382 nan 8.240 nan 0.000 0.526 136 I N -1.634 119.035 120.570 0.166 0.000 2.646 136 I HA 0.615 4.775 4.170 -0.016 0.000 0.299 136 I C -0.725 175.482 176.117 0.151 0.000 1.036 136 I CA -1.362 59.993 61.300 0.092 0.000 1.074 136 I CB 2.245 40.250 38.000 0.008 0.000 1.258 136 I HN 0.430 nan 8.210 nan 0.000 0.430 137 K N 4.988 125.417 120.400 0.048 0.000 2.231 137 K HA 0.494 4.804 4.320 -0.016 0.000 0.275 137 K C -0.027 176.602 176.600 0.048 0.000 1.105 137 K CA -0.221 56.091 56.287 0.042 0.000 0.931 137 K CB 1.324 33.791 32.500 -0.054 0.000 1.296 137 K HN 0.974 nan 8.250 nan 0.000 0.446 138 G N 0.456 109.413 108.800 0.263 0.000 3.107 138 G HA2 0.367 4.317 3.960 -0.016 0.000 0.232 138 G HA3 0.367 4.317 3.960 -0.016 0.000 0.232 138 G C -1.046 173.634 174.900 -0.367 0.000 1.339 138 G CA -0.518 44.495 45.100 -0.146 0.000 1.033 138 G HN 0.316 nan 8.290 nan 0.000 0.567 139 S N -0.546 114.614 115.700 -0.899 0.000 2.620 139 S HA 0.632 5.093 4.470 -0.016 0.000 0.244 139 S C -1.841 172.344 174.600 -0.692 0.000 1.192 139 S CA -0.666 57.164 58.200 -0.616 0.000 1.148 139 S CB -0.187 62.641 63.200 -0.620 0.000 1.106 139 S HN 0.322 nan 8.310 nan 0.000 0.474 140 F N 4.046 123.852 119.950 -0.240 0.000 2.496 140 F HA 0.643 5.161 4.527 -0.015 0.000 0.341 140 F C 0.755 176.573 175.800 0.030 0.000 1.134 140 F CA -0.625 57.286 58.000 -0.148 0.000 0.968 140 F CB 1.226 39.980 39.000 -0.410 0.000 1.205 140 F HN 0.562 nan 8.300 nan 0.000 0.436 141 L N 1.001 122.356 121.223 0.219 0.000 2.569 141 L HA 0.582 4.913 4.340 -0.016 0.000 0.247 141 L C 0.551 177.556 176.870 0.226 0.000 1.135 141 L CA -1.198 53.747 54.840 0.175 0.000 0.812 141 L CB 0.248 42.361 42.059 0.090 0.000 1.431 141 L HN 0.578 nan 8.230 nan 0.000 0.499 142 N N 0.790 119.602 118.700 0.186 0.000 2.294 142 N HA 0.337 5.068 4.740 -0.016 0.000 0.263 142 N C 1.149 176.846 175.510 0.312 0.000 1.281 142 N CA 1.387 54.565 53.050 0.213 0.000 0.846 142 N CB 0.597 39.193 38.487 0.181 0.000 1.061 142 N HN 1.569 nan 8.380 nan 0.000 0.478 143 G N 0.360 109.318 108.800 0.263 0.000 2.157 143 G HA2 -0.313 3.638 3.960 -0.016 0.000 0.239 143 G HA3 -0.313 3.638 3.960 -0.016 0.000 0.239 143 G C 0.757 175.796 174.900 0.231 0.000 0.982 143 G CA 0.574 45.813 45.100 0.231 0.000 0.650 143 G HN 0.734 nan 8.290 nan 0.000 0.527 144 S N -1.293 114.581 115.700 0.289 0.000 2.575 144 S HA 0.321 4.782 4.470 -0.016 0.000 0.215 144 S C 1.221 176.000 174.600 0.299 0.000 0.966 144 S CA 0.507 58.910 58.200 0.339 0.000 0.911 144 S CB -0.054 63.436 63.200 0.484 0.000 0.780 144 S HN 0.759 nan 8.310 nan 0.000 0.514 145 C N 2.327 121.737 119.300 0.183 0.000 2.611 145 C HA 0.528 4.979 4.460 -0.016 0.000 0.416 145 C C 1.925 176.878 174.990 -0.062 0.000 1.366 145 C CA 0.980 60.004 59.018 0.010 0.000 1.761 145 C CB -0.545 27.188 27.740 -0.011 0.000 2.619 145 C HN 0.962 nan 8.230 nan 0.000 0.606 146 G N 3.174 111.873 108.800 -0.168 0.000 2.234 146 G HA2 -0.216 3.734 3.960 -0.016 0.000 0.235 146 G HA3 -0.216 3.734 3.960 -0.016 0.000 0.235 146 G C 0.331 175.224 174.900 -0.012 0.000 0.997 146 G CA 0.239 45.245 45.100 -0.156 0.000 0.623 146 G HN 0.770 nan 8.290 nan 0.000 0.514 147 S N -0.038 115.739 115.700 0.129 0.000 2.566 147 S HA 0.469 4.929 4.470 -0.016 0.000 0.280 147 S C 0.636 175.403 174.600 0.278 0.000 1.343 147 S CA 0.393 58.747 58.200 0.256 0.000 1.036 147 S CB 1.571 65.040 63.200 0.449 0.000 0.866 147 S HN 1.623 nan 8.310 nan 0.000 0.526 148 V N -0.289 119.824 119.914 0.331 0.000 2.864 148 V HA 1.022 5.133 4.120 -0.016 0.000 0.314 148 V C 0.238 176.679 176.094 0.578 0.000 1.073 148 V CA -0.830 61.701 62.300 0.385 0.000 0.956 148 V CB 1.586 33.585 31.823 0.294 0.000 1.023 148 V HN 0.862 nan 8.190 nan 0.000 0.435 149 G N 1.830 110.983 108.800 0.588 0.000 2.453 149 G HA2 0.904 4.855 3.960 -0.016 0.000 0.323 149 G HA3 0.904 4.855 3.960 -0.016 0.000 0.323 149 G C -1.294 173.860 174.900 0.423 0.000 1.198 149 G CA -0.708 44.709 45.100 0.529 0.000 0.959 149 G HN 1.588 nan 8.290 nan 0.000 0.482 150 F N -1.306 118.754 119.950 0.183 0.000 2.741 150 F HA 0.601 5.118 4.527 -0.015 0.000 0.311 150 F C -1.093 174.716 175.800 0.015 0.000 1.149 150 F CA -1.535 56.456 58.000 -0.015 0.000 0.930 150 F CB 1.252 40.138 39.000 -0.191 0.000 1.312 150 F HN 0.367 nan 8.300 nan 0.000 0.450 151 N N 0.856 119.544 118.700 -0.021 0.000 2.328 151 N HA 0.694 5.425 4.740 -0.016 0.000 0.299 151 N C -1.651 173.560 175.510 -0.499 0.000 1.179 151 N CA -0.603 52.256 53.050 -0.318 0.000 0.793 151 N CB 2.960 41.317 38.487 -0.217 0.000 1.366 151 N HN 0.601 nan 8.380 nan 0.000 0.493 152 I N 0.659 120.534 120.570 -1.159 0.000 2.436 152 I HA 0.210 4.371 4.170 -0.016 0.000 0.289 152 I C -0.939 174.851 176.117 -0.545 0.000 1.010 152 I CA -0.590 60.300 61.300 -0.685 0.000 1.098 152 I CB 1.970 39.680 38.000 -0.483 0.000 1.266 152 I HN 0.317 nan 8.210 nan 0.000 0.434 153 D N 5.974 126.230 120.400 -0.241 0.000 2.469 153 D HA 0.333 4.963 4.640 -0.016 0.000 0.251 153 D C -0.894 175.434 176.300 0.045 0.000 1.173 153 D CA -0.216 53.727 54.000 -0.095 0.000 0.882 153 D CB 0.500 41.304 40.800 0.008 0.000 1.129 153 D HN 0.349 nan 8.370 nan 0.000 0.549 154 Y N 2.939 123.247 120.300 0.015 0.000 3.001 154 Y HA -0.294 4.247 4.550 -0.016 0.000 0.199 154 Y C 0.665 176.557 175.900 -0.013 0.000 1.320 154 Y CA 0.739 58.847 58.100 0.013 0.000 0.974 154 Y CB -1.593 36.877 38.460 0.016 0.000 1.291 154 Y HN 0.540 nan 8.280 nan 0.000 0.465 155 D N -3.201 117.234 120.400 0.058 0.000 3.059 155 D HA -0.251 4.380 4.640 -0.016 0.000 0.213 155 D C 0.406 176.704 176.300 -0.002 0.000 1.144 155 D CA 1.278 55.292 54.000 0.024 0.000 0.975 155 D CB -1.309 39.519 40.800 0.047 0.000 1.125 155 D HN 0.564 nan 8.370 nan 0.000 0.412 156 C N 1.379 120.674 119.300 -0.008 0.000 2.325 156 C HA 0.513 4.964 4.460 -0.016 0.000 0.347 156 C C 0.517 175.442 174.990 -0.109 0.000 1.263 156 C CA -0.598 58.397 59.018 -0.039 0.000 1.806 156 C CB 0.054 27.780 27.740 -0.024 0.000 2.405 156 C HN 0.093 nan 8.230 nan 0.000 0.537 157 V N 7.326 127.156 119.914 -0.140 0.000 2.408 157 V HA 0.259 4.369 4.120 -0.016 0.000 0.267 157 V C 0.526 176.435 176.094 -0.308 0.000 1.047 157 V CA 0.261 62.366 62.300 -0.325 0.000 0.937 157 V CB 1.302 32.771 31.823 -0.590 0.000 0.999 157 V HN 0.964 nan 8.190 nan 0.000 0.472 158 S N 6.002 121.551 115.700 -0.252 0.000 2.415 158 S HA 0.528 4.989 4.470 -0.016 0.000 0.313 158 S C -0.325 174.216 174.600 -0.098 0.000 1.067 158 S CA -0.367 57.775 58.200 -0.096 0.000 1.099 158 S CB -0.113 63.056 63.200 -0.052 0.000 0.991 158 S HN 0.448 nan 8.310 nan 0.000 0.491 159 F N 1.858 121.942 119.950 0.224 0.000 2.495 159 F HA 0.180 4.698 4.527 -0.015 0.000 0.365 159 F C 1.619 177.449 175.800 0.050 0.000 1.090 159 F CA -0.716 57.375 58.000 0.152 0.000 1.235 159 F CB 0.298 39.358 39.000 0.101 0.000 1.119 159 F HN 0.708 nan 8.300 nan 0.000 0.562 160 C N 1.258 120.639 119.300 0.135 0.000 3.931 160 C HA 0.400 4.851 4.460 -0.016 0.000 0.378 160 C C -0.436 174.587 174.990 0.055 0.000 1.554 160 C CA -0.706 58.324 59.018 0.019 0.000 1.926 160 C CB -1.042 26.611 27.740 -0.144 0.000 2.837 160 C HN 0.714 nan 8.230 nan 0.000 0.701 161 Y N 1.340 121.561 120.300 -0.130 0.000 2.504 161 Y HA 0.711 5.252 4.550 -0.015 0.000 0.344 161 Y C -0.999 174.928 175.900 0.045 0.000 1.023 161 Y CA -1.105 56.969 58.100 -0.043 0.000 1.020 161 Y CB 1.600 39.901 38.460 -0.265 0.000 1.282 161 Y HN 0.280 nan 8.280 nan 0.000 0.454 162 M N 5.812 125.067 119.600 -0.575 0.000 2.263 162 M HA 0.329 4.799 4.480 -0.016 0.000 0.295 162 M C -1.893 173.971 176.300 -0.726 0.000 1.028 162 M CA -0.809 54.217 55.300 -0.457 0.000 0.921 162 M CB 1.055 33.479 32.600 -0.293 0.000 1.601 162 M HN 0.938 nan 8.290 nan 0.000 0.440 163 H N 2.245 120.994 119.070 -0.534 0.000 2.722 163 H HA 0.262 4.808 4.556 -0.015 0.000 0.328 163 H C -0.591 174.569 175.328 -0.280 0.000 1.067 163 H CA 1.131 56.924 56.048 -0.426 0.000 1.447 163 H CB 0.639 30.093 29.762 -0.513 0.000 1.469 163 H HN 0.782 nan 8.280 nan 0.000 0.544 164 H N 3.262 121.904 119.070 -0.713 0.000 2.501 164 H HA 0.248 4.794 4.556 -0.016 0.000 0.281 164 H C 0.246 175.349 175.328 -0.374 0.000 0.988 164 H CA 1.028 56.864 56.048 -0.353 0.000 1.232 164 H CB 0.480 30.195 29.762 -0.079 0.000 1.455 164 H HN 0.648 nan 8.280 nan 0.000 0.501 165 M N -1.076 118.342 119.600 -0.303 0.000 2.833 165 M HA 0.391 4.862 4.480 -0.016 0.000 0.270 165 M C -1.691 174.719 176.300 0.182 0.000 1.209 165 M CA -0.875 54.380 55.300 -0.074 0.000 0.826 165 M CB 2.986 35.599 32.600 0.021 0.000 1.657 165 M HN 0.016 nan 8.290 nan 0.000 0.492 166 E N 1.221 121.546 120.200 0.208 0.000 2.191 166 E HA 0.747 5.088 4.350 -0.016 0.000 0.274 166 E C -1.776 174.849 176.600 0.042 0.000 0.948 166 E CA -0.718 55.817 56.400 0.225 0.000 0.802 166 E CB 1.966 31.841 29.700 0.290 0.000 1.137 166 E HN 0.687 nan 8.360 nan 0.000 0.397 167 L N 4.854 126.047 121.223 -0.050 0.000 2.358 167 L HA 0.374 4.705 4.340 -0.016 0.000 0.268 167 L C -1.645 175.194 176.870 -0.053 0.000 1.032 167 L CA -2.216 52.575 54.840 -0.083 0.000 0.805 167 L CB 1.008 42.967 42.059 -0.167 0.000 1.253 167 L HN 0.569 nan 8.230 nan 0.000 0.452 168 P HA -0.177 nan 4.420 nan 0.000 0.217 168 P C 1.182 178.468 177.300 -0.024 0.000 1.148 168 P CA 1.382 64.473 63.100 -0.015 0.000 0.834 168 P CB -0.084 31.614 31.700 -0.003 0.000 0.783 169 T N -5.740 108.791 114.554 -0.037 0.000 3.148 169 T HA 0.304 4.644 4.350 -0.016 0.000 0.253 169 T C 1.523 176.182 174.700 -0.069 0.000 1.134 169 T CA 0.518 62.594 62.100 -0.041 0.000 1.051 169 T CB -0.706 68.142 68.868 -0.033 0.000 0.959 169 T HN 0.258 nan 8.240 nan 0.000 0.525 170 G N 0.929 109.671 108.800 -0.096 0.000 2.157 170 G HA2 -0.227 3.724 3.960 -0.016 0.000 0.239 170 G HA3 -0.227 3.724 3.960 -0.016 0.000 0.239 170 G C 0.175 174.856 174.900 -0.365 0.000 0.982 170 G CA 0.074 45.087 45.100 -0.146 0.000 0.650 170 G HN 1.300 nan 8.290 nan 0.000 0.527 171 V N -2.387 117.330 119.914 -0.327 0.000 3.262 171 V HA 0.909 5.020 4.120 -0.016 0.000 0.313 171 V C 0.278 176.087 176.094 -0.474 0.000 1.070 171 V CA -1.006 61.050 62.300 -0.406 0.000 1.049 171 V CB 1.215 32.954 31.823 -0.139 0.000 1.157 171 V HN 0.364 nan 8.190 nan 0.000 0.454 172 H N 0.251 119.412 119.070 0.150 0.000 2.622 172 H HA 0.880 5.426 4.556 -0.016 0.000 0.363 172 H C -0.121 175.362 175.328 0.258 0.000 1.151 172 H CA 0.084 56.288 56.048 0.260 0.000 1.184 172 H CB 1.894 31.878 29.762 0.370 0.000 1.643 172 H HN 1.152 nan 8.280 nan 0.000 0.531 173 A N 1.473 124.540 122.820 0.412 0.000 2.401 173 A HA 0.862 5.173 4.320 -0.016 0.000 0.310 173 A C -0.207 177.684 177.584 0.512 0.000 1.075 173 A CA -0.024 52.253 52.037 0.400 0.000 0.746 173 A CB 1.524 20.541 19.000 0.029 0.000 1.277 173 A HN 0.888 nan 8.150 nan 0.000 0.425 174 G N -0.629 108.459 108.800 0.480 0.000 2.554 174 G HA2 0.738 4.688 3.960 -0.016 0.000 0.306 174 G HA3 0.738 4.688 3.960 -0.016 0.000 0.306 174 G C -0.544 174.110 174.900 -0.410 0.000 1.320 174 G CA 0.321 45.330 45.100 -0.153 0.000 0.800 174 G HN 1.559 nan 8.290 nan 0.000 0.481 175 T N -1.830 112.322 114.554 -0.671 0.000 2.907 175 T HA 0.659 4.999 4.350 -0.016 0.000 0.290 175 T C -0.313 174.142 174.700 -0.409 0.000 1.066 175 T CA -0.076 61.612 62.100 -0.687 0.000 1.012 175 T CB 1.918 70.263 68.868 -0.873 0.000 1.184 175 T HN 0.800 nan 8.240 nan 0.000 0.522 176 D N 0.401 120.470 120.400 -0.551 0.000 2.414 176 D HA 0.114 4.745 4.640 -0.016 0.000 0.259 176 D C 0.994 177.083 176.300 -0.352 0.000 1.269 176 D CA -0.941 52.868 54.000 -0.318 0.000 1.028 176 D CB 0.160 40.758 40.800 -0.336 0.000 1.093 176 D HN 0.293 nan 8.370 nan 0.000 0.545 177 L N -0.397 120.575 121.223 -0.418 0.000 2.612 177 L HA 0.084 4.414 4.340 -0.016 0.000 0.230 177 L C 1.225 177.762 176.870 -0.556 0.000 1.140 177 L CA 0.802 55.183 54.840 -0.765 0.000 0.896 177 L CB -1.030 40.038 42.059 -1.652 0.000 1.065 177 L HN 0.508 nan 8.230 nan 0.000 0.447 178 E N -0.479 119.559 120.200 -0.271 0.000 2.474 178 E HA 0.138 4.478 4.350 -0.016 0.000 0.195 178 E C 1.273 177.792 176.600 -0.135 0.000 1.039 178 E CA 0.486 56.818 56.400 -0.113 0.000 0.881 178 E CB 0.451 30.119 29.700 -0.054 0.000 0.970 178 E HN 0.462 nan 8.360 nan 0.000 0.486 179 G N 2.401 111.070 108.800 -0.219 0.000 2.143 179 G HA2 -0.288 3.663 3.960 -0.016 0.000 0.249 179 G HA3 -0.288 3.663 3.960 -0.016 0.000 0.249 179 G C 0.044 174.780 174.900 -0.273 0.000 0.981 179 G CA -0.019 44.942 45.100 -0.231 0.000 0.665 179 G HN 0.122 nan 8.290 nan 0.000 0.528 180 K N 0.153 120.383 120.400 -0.284 0.000 2.234 180 K HA 0.489 4.800 4.320 -0.016 0.000 0.277 180 K C 0.167 176.559 176.600 -0.346 0.000 1.038 180 K CA -0.790 55.358 56.287 -0.232 0.000 0.888 180 K CB 0.769 33.155 32.500 -0.190 0.000 1.091 180 K HN 0.087 nan 8.250 nan 0.000 0.467 181 F N 1.976 121.762 119.950 -0.275 0.000 2.628 181 F HA -0.107 4.411 4.527 -0.016 0.000 0.362 181 F C 0.565 176.225 175.800 -0.234 0.000 1.148 181 F CA 0.537 58.408 58.000 -0.215 0.000 1.352 181 F CB 0.186 39.135 39.000 -0.084 0.000 1.081 181 F HN 0.384 nan 8.300 nan 0.000 0.605 182 Y N 2.073 122.526 120.300 0.254 0.000 2.359 182 Y HA 0.450 4.991 4.550 -0.015 0.000 0.334 182 Y C 0.839 176.906 175.900 0.279 0.000 1.058 182 Y CA 0.133 58.386 58.100 0.256 0.000 1.244 182 Y CB 0.468 39.141 38.460 0.355 0.000 1.187 182 Y HN 0.864 nan 8.280 nan 0.000 0.510 183 G N 4.314 113.118 108.800 0.006 0.000 2.741 183 G HA2 -0.200 3.751 3.960 -0.016 0.000 0.222 183 G HA3 -0.200 3.751 3.960 -0.016 0.000 0.222 183 G C -2.231 172.378 174.900 -0.485 0.000 1.364 183 G CA -0.698 44.167 45.100 -0.391 0.000 0.866 183 G HN 0.497 nan 8.290 nan 0.000 0.555 184 P HA 0.270 nan 4.420 nan 0.000 0.253 184 P C 0.312 177.250 177.300 -0.602 0.000 1.260 184 P CA 0.150 62.882 63.100 -0.613 0.000 0.800 184 P CB -0.122 31.281 31.700 -0.496 0.000 1.162 185 F N 0.878 120.710 119.950 -0.195 0.000 2.380 185 F HA 0.305 4.823 4.527 -0.016 0.000 0.325 185 F C 1.230 176.499 175.800 -0.886 0.000 1.136 185 F CA -1.139 56.610 58.000 -0.419 0.000 1.171 185 F CB 0.124 38.935 39.000 -0.314 0.000 1.230 185 F HN -0.276 nan 8.300 nan 0.000 0.554 186 V N -1.604 117.967 119.914 -0.572 0.000 2.914 186 V HA 0.493 4.603 4.120 -0.016 0.000 0.314 186 V C -0.973 174.876 176.094 -0.409 0.000 1.084 186 V CA -1.214 60.748 62.300 -0.563 0.000 0.963 186 V CB 1.871 33.577 31.823 -0.195 0.000 1.025 186 V HN 0.695 nan 8.190 nan 0.000 0.432 187 D N 2.483 122.814 120.400 -0.115 0.000 2.713 187 D HA 0.357 4.988 4.640 -0.016 0.000 0.229 187 D C 0.203 176.625 176.300 0.203 0.000 1.136 187 D CA -0.184 53.934 54.000 0.196 0.000 1.010 187 D CB -0.313 40.755 40.800 0.448 0.000 1.084 187 D HN 0.894 nan 8.370 nan 0.000 0.495 188 R N -0.409 120.137 120.500 0.076 0.000 2.690 188 R HA 0.296 4.627 4.340 -0.016 0.000 0.269 188 R C -1.251 175.053 176.300 0.008 0.000 1.037 188 R CA -1.129 55.005 56.100 0.056 0.000 0.877 188 R CB 0.673 31.008 30.300 0.059 0.000 1.255 188 R HN 0.119 nan 8.270 nan 0.000 0.467 189 Q N 1.699 121.497 119.800 -0.003 0.000 2.307 189 Q HA 0.375 4.705 4.340 -0.016 0.000 0.259 189 Q C -0.744 175.254 176.000 -0.003 0.000 0.998 189 Q CA -0.198 55.601 55.803 -0.007 0.000 0.923 189 Q CB 1.399 30.130 28.738 -0.012 0.000 1.196 189 Q HN 0.762 nan 8.270 nan 0.000 0.416 190 T N -1.318 113.237 114.554 0.001 0.000 2.693 190 T HA 0.667 5.008 4.350 -0.016 0.000 0.278 190 T C 0.483 175.190 174.700 0.012 0.000 0.994 190 T CA -0.469 61.634 62.100 0.005 0.000 1.033 190 T CB 1.057 69.928 68.868 0.005 0.000 1.342 190 T HN 0.542 nan 8.240 nan 0.000 0.538 191 A N 0.233 123.063 122.820 0.016 0.000 2.259 191 A HA 0.202 4.513 4.320 -0.016 0.000 0.208 191 A C 1.169 178.777 177.584 0.039 0.000 1.201 191 A CA -0.159 51.891 52.037 0.021 0.000 0.824 191 A CB -1.260 17.751 19.000 0.017 0.000 0.838 191 A HN 0.821 nan 8.150 nan 0.000 0.485 192 Q N -0.218 119.614 119.800 0.054 0.000 2.368 192 Q HA 0.289 4.619 4.340 -0.016 0.000 0.331 192 Q C -0.197 175.880 176.000 0.129 0.000 1.086 192 Q CA 0.710 56.579 55.803 0.111 0.000 1.031 192 Q CB 0.166 29.003 28.738 0.165 0.000 1.125 192 Q HN 0.461 nan 8.270 nan 0.000 0.389 193 A N 2.273 125.200 122.820 0.178 0.000 2.475 193 A HA 0.732 5.043 4.320 -0.016 0.000 0.301 193 A C -0.740 177.014 177.584 0.283 0.000 1.059 193 A CA -0.432 51.701 52.037 0.160 0.000 0.710 193 A CB 1.671 20.727 19.000 0.094 0.000 1.288 193 A HN 1.055 nan 8.150 nan 0.000 0.408 194 A N 0.910 123.876 122.820 0.243 0.000 2.540 194 A HA 0.510 4.821 4.320 -0.016 0.000 0.239 194 A C 0.959 178.657 177.584 0.191 0.000 1.061 194 A CA 0.587 52.801 52.037 0.296 0.000 0.758 194 A CB -0.301 18.799 19.000 0.166 0.000 0.991 194 A HN 1.953 nan 8.150 nan 0.000 0.502 195 G N 1.147 110.060 108.800 0.189 0.000 2.634 195 G HA2 0.447 4.398 3.960 -0.016 0.000 0.255 195 G HA3 0.447 4.398 3.960 -0.016 0.000 0.255 195 G C 0.255 175.205 174.900 0.085 0.000 1.205 195 G CA -0.041 45.126 45.100 0.112 0.000 0.884 195 G HN 0.838 nan 8.290 nan 0.000 0.549 196 T N 0.641 115.229 114.554 0.056 0.000 2.940 196 T HA 0.173 4.514 4.350 -0.016 0.000 0.309 196 T C 0.107 174.826 174.700 0.031 0.000 1.056 196 T CA 0.240 62.362 62.100 0.038 0.000 1.137 196 T CB 1.086 69.971 68.868 0.028 0.000 0.976 196 T HN 0.529 nan 8.240 nan 0.000 0.547 197 D N 0.780 121.191 120.400 0.018 0.000 2.332 197 D HA 0.562 5.192 4.640 -0.016 0.000 0.252 197 D C 0.092 176.384 176.300 -0.012 0.000 1.050 197 D CA -0.286 53.713 54.000 -0.002 0.000 0.970 197 D CB 1.066 41.859 40.800 -0.012 0.000 1.141 197 D HN 0.641 nan 8.370 nan 0.000 0.485 198 T N -1.953 112.580 114.554 -0.035 0.000 2.887 198 T HA 0.540 4.881 4.350 -0.016 0.000 0.292 198 T C -0.198 174.431 174.700 -0.119 0.000 1.087 198 T CA -0.895 61.179 62.100 -0.043 0.000 1.009 198 T CB 1.151 70.008 68.868 -0.017 0.000 1.203 198 T HN 0.189 nan 8.240 nan 0.000 0.518 199 T N 1.466 115.893 114.554 -0.213 0.000 2.897 199 T HA 0.415 4.756 4.350 -0.016 0.000 0.294 199 T C 0.341 174.803 174.700 -0.397 0.000 1.004 199 T CA -0.402 61.439 62.100 -0.431 0.000 1.106 199 T CB -0.009 68.288 68.868 -0.951 0.000 0.949 199 T HN 0.475 nan 8.240 nan 0.000 0.520 200 I N 3.746 124.125 120.570 -0.318 0.000 2.260 200 I HA 0.078 4.238 4.170 -0.016 0.000 0.297 200 I C 1.709 177.719 176.117 -0.178 0.000 1.143 200 I CA -0.233 60.949 61.300 -0.198 0.000 1.271 200 I CB 0.226 38.137 38.000 -0.148 0.000 1.461 200 I HN 0.730 nan 8.210 nan 0.000 0.530 201 T N 4.604 119.097 114.554 -0.101 0.000 2.699 201 T HA -0.226 4.115 4.350 -0.016 0.000 0.268 201 T C 1.867 176.615 174.700 0.078 0.000 1.036 201 T CA 1.447 63.617 62.100 0.116 0.000 1.147 201 T CB -0.110 68.953 68.868 0.326 0.000 0.862 201 T HN 0.519 nan 8.240 nan 0.000 0.446 202 L N 1.949 123.139 121.223 -0.055 0.000 2.013 202 L HA -0.135 4.196 4.340 -0.016 0.000 0.212 202 L C 1.868 178.754 176.870 0.027 0.000 1.073 202 L CA 1.848 56.642 54.840 -0.078 0.000 0.753 202 L CB -0.771 41.118 42.059 -0.283 0.000 0.890 202 L HN 0.112 nan 8.230 nan 0.000 0.432 203 N N -0.880 117.829 118.700 0.015 0.000 2.216 203 N HA -0.092 4.639 4.740 -0.016 0.000 0.183 203 N C 1.892 177.484 175.510 0.137 0.000 1.017 203 N CA 1.488 54.588 53.050 0.084 0.000 0.861 203 N CB -0.532 37.972 38.487 0.029 0.000 0.986 203 N HN 0.263 nan 8.380 nan 0.000 0.428 204 V N 1.697 121.661 119.914 0.084 0.000 2.287 204 V HA -0.204 3.906 4.120 -0.016 0.000 0.248 204 V C 2.330 178.541 176.094 0.196 0.000 1.053 204 V CA 1.323 63.709 62.300 0.143 0.000 1.027 204 V CB -0.606 31.319 31.823 0.170 0.000 0.646 204 V HN 0.246 nan 8.190 nan 0.000 0.447 205 L N -0.034 121.283 121.223 0.156 0.000 2.042 205 L HA -0.186 4.145 4.340 -0.016 0.000 0.210 205 L C 2.737 179.746 176.870 0.231 0.000 1.076 205 L CA 1.631 56.548 54.840 0.129 0.000 0.749 205 L CB -0.831 41.305 42.059 0.127 0.000 0.893 205 L HN 0.372 nan 8.230 nan 0.000 0.432 206 A N -0.763 122.213 122.820 0.260 0.000 1.902 206 A HA -0.280 4.031 4.320 -0.016 0.000 0.217 206 A C 2.017 179.763 177.584 0.270 0.000 1.181 206 A CA 1.712 53.924 52.037 0.293 0.000 0.623 206 A CB -1.020 18.128 19.000 0.247 0.000 0.818 206 A HN 0.640 nan 8.150 nan 0.000 0.443 207 W N 0.556 121.867 121.300 0.017 0.000 2.418 207 W HA -0.025 4.628 4.660 -0.013 0.000 0.292 207 W C 1.700 178.089 176.519 -0.217 0.000 1.213 207 W CA 1.361 58.625 57.345 -0.134 0.000 1.283 207 W CB -0.210 29.189 29.460 -0.101 0.000 1.119 207 W HN 0.242 nan 8.180 nan 0.000 0.542 208 L N -0.469 120.681 121.223 -0.122 0.000 2.043 208 L HA -0.312 4.018 4.340 -0.016 0.000 0.212 208 L C 2.303 179.000 176.870 -0.288 0.000 1.075 208 L CA 1.708 56.291 54.840 -0.428 0.000 0.752 208 L CB -1.278 40.516 42.059 -0.443 0.000 0.891 208 L HN 0.032 nan 8.230 nan 0.000 0.432 209 Y N -0.253 119.986 120.300 -0.102 0.000 2.165 209 Y HA -0.292 4.248 4.550 -0.016 0.000 0.286 209 Y C 2.680 178.494 175.900 -0.143 0.000 1.155 209 Y CA 1.249 59.303 58.100 -0.076 0.000 1.164 209 Y CB -0.488 37.954 38.460 -0.031 0.000 0.978 209 Y HN 0.164 nan 8.280 nan 0.000 0.513 210 A N 0.150 122.919 122.820 -0.085 0.000 1.908 210 A HA -0.218 4.093 4.320 -0.016 0.000 0.218 210 A C 2.429 179.773 177.584 -0.400 0.000 1.181 210 A CA 1.921 53.808 52.037 -0.249 0.000 0.627 210 A CB -1.336 17.362 19.000 -0.503 0.000 0.818 210 A HN 0.445 nan 8.150 nan 0.000 0.445 211 A N -0.516 121.959 122.820 -0.575 0.000 1.865 211 A HA -0.076 4.235 4.320 -0.016 0.000 0.217 211 A C 2.255 179.709 177.584 -0.216 0.000 1.191 211 A CA 2.041 53.797 52.037 -0.470 0.000 0.623 211 A CB -1.142 17.544 19.000 -0.524 0.000 0.826 211 A HN 0.463 nan 8.150 nan 0.000 0.444 212 V N 0.153 119.987 119.914 -0.134 0.000 2.287 212 V HA -0.297 3.814 4.120 -0.016 0.000 0.248 212 V C 2.428 178.468 176.094 -0.091 0.000 1.053 212 V CA 2.134 64.355 62.300 -0.131 0.000 1.027 212 V CB -0.729 31.026 31.823 -0.114 0.000 0.646 212 V HN 0.579 nan 8.190 nan 0.000 0.447 213 I N 0.451 120.988 120.570 -0.054 0.000 2.264 213 I HA -0.229 3.932 4.170 -0.016 0.000 0.248 213 I C 1.703 177.795 176.117 -0.043 0.000 1.111 213 I CA 1.443 62.727 61.300 -0.027 0.000 1.382 213 I CB -0.340 37.662 38.000 0.003 0.000 1.060 213 I HN 0.388 nan 8.210 nan 0.000 0.418 214 N N 0.787 119.442 118.700 -0.075 0.000 2.313 214 N HA 0.080 4.810 4.740 -0.016 0.000 0.207 214 N C 1.165 176.634 175.510 -0.068 0.000 1.141 214 N CA 0.880 53.893 53.050 -0.062 0.000 0.830 214 N CB 0.920 39.366 38.487 -0.068 0.000 1.008 214 N HN 0.489 nan 8.380 nan 0.000 0.481 215 G N 1.032 109.783 108.800 -0.080 0.000 2.179 215 G HA2 -0.232 3.719 3.960 -0.016 0.000 0.260 215 G HA3 -0.232 3.719 3.960 -0.016 0.000 0.260 215 G C -0.184 174.665 174.900 -0.086 0.000 0.977 215 G CA -0.055 44.999 45.100 -0.076 0.000 0.641 215 G HN 0.345 nan 8.290 nan 0.000 0.533 216 D N 0.630 120.966 120.400 -0.106 0.000 2.443 216 D HA 0.497 5.127 4.640 -0.016 0.000 0.221 216 D C 1.401 177.545 176.300 -0.260 0.000 1.097 216 D CA -0.500 53.455 54.000 -0.075 0.000 0.865 216 D CB 0.122 40.900 40.800 -0.036 0.000 1.034 216 D HN 0.618 nan 8.370 nan 0.000 0.511 217 R N 3.735 123.995 120.500 -0.400 0.000 2.592 217 R HA 0.112 4.443 4.340 -0.016 0.000 0.439 217 R C 1.288 177.080 176.300 -0.846 0.000 0.995 217 R CA -0.578 55.003 56.100 -0.866 0.000 1.141 217 R CB -0.664 29.326 30.300 -0.516 0.000 1.495 217 R HN 0.338 nan 8.270 nan 0.000 0.579 218 W N 1.224 122.229 121.300 -0.491 0.000 2.392 218 W HA -0.128 4.519 4.660 -0.021 0.000 0.279 218 W C 0.478 176.841 176.519 -0.261 0.000 1.225 218 W CA 0.433 57.615 57.345 -0.271 0.000 1.233 218 W CB -0.717 28.686 29.460 -0.095 0.000 1.122 218 W HN 0.140 nan 8.180 nan 0.000 0.561 219 F N 0.530 120.024 119.950 -0.759 0.000 2.780 219 F HA 0.374 4.895 4.527 -0.009 0.000 0.299 219 F C 1.062 176.676 175.800 -0.309 0.000 1.146 219 F CA -0.866 56.719 58.000 -0.691 0.000 1.428 219 F CB -1.445 36.880 39.000 -1.125 0.000 1.115 219 F HN -0.340 nan 8.300 nan 0.000 0.583 220 L N 2.283 123.172 121.223 -0.557 0.000 2.473 220 L HA 0.177 4.508 4.340 -0.016 0.000 0.268 220 L C -0.211 176.585 176.870 -0.124 0.000 1.215 220 L CA -0.289 54.379 54.840 -0.287 0.000 0.823 220 L CB 0.399 42.236 42.059 -0.370 0.000 1.099 220 L HN 0.395 nan 8.230 nan 0.000 0.483 221 N N -0.602 118.055 118.700 -0.073 0.000 2.853 221 N HA 0.325 5.056 4.740 -0.016 0.000 0.258 221 N C -0.445 174.987 175.510 -0.130 0.000 1.444 221 N CA -1.192 51.830 53.050 -0.047 0.000 0.837 221 N CB 0.847 39.385 38.487 0.084 0.000 1.489 221 N HN 0.456 nan 8.380 nan 0.000 0.529 222 R N -0.942 119.370 120.500 -0.313 0.000 2.391 222 R HA 0.402 4.733 4.340 -0.016 0.000 0.249 222 R C -0.882 175.029 176.300 -0.648 0.000 0.957 222 R CA 0.079 55.878 56.100 -0.502 0.000 1.093 222 R CB -0.473 29.485 30.300 -0.571 0.000 1.156 222 R HN 0.279 nan 8.270 nan 0.000 0.526 223 F N -1.092 118.855 119.950 -0.005 0.000 2.618 223 F HA 0.617 5.138 4.527 -0.009 0.000 0.332 223 F C 0.578 176.380 175.800 0.004 0.000 1.061 223 F CA -1.141 56.861 58.000 0.003 0.000 0.974 223 F CB 1.991 40.998 39.000 0.010 0.000 1.310 223 F HN -0.158 nan 8.300 nan 0.000 0.491 224 T N -1.074 113.628 114.554 0.246 0.000 2.742 224 T HA 0.673 5.014 4.350 -0.016 0.000 0.282 224 T C -1.150 173.621 174.700 0.118 0.000 1.025 224 T CA -0.309 61.870 62.100 0.132 0.000 1.020 224 T CB 1.819 70.742 68.868 0.092 0.000 1.317 224 T HN 0.789 nan 8.240 nan 0.000 0.538 225 T N 0.236 114.844 114.554 0.091 0.000 2.843 225 T HA 0.643 4.983 4.350 -0.016 0.000 0.302 225 T C -0.483 174.271 174.700 0.089 0.000 1.232 225 T CA -0.204 61.954 62.100 0.097 0.000 1.009 225 T CB 1.273 70.221 68.868 0.133 0.000 1.254 225 T HN 0.972 nan 8.240 nan 0.000 0.504 226 T N 1.533 116.143 114.554 0.093 0.000 2.874 226 T HA 0.395 4.735 4.350 -0.016 0.000 0.281 226 T C 1.441 176.221 174.700 0.133 0.000 0.994 226 T CA -0.676 61.479 62.100 0.091 0.000 1.015 226 T CB 0.841 69.753 68.868 0.074 0.000 1.028 226 T HN 0.451 nan 8.240 nan 0.000 0.523 227 L N 1.449 122.745 121.223 0.122 0.000 2.042 227 L HA -0.078 4.253 4.340 -0.016 0.000 0.210 227 L C 2.428 179.415 176.870 0.196 0.000 1.076 227 L CA 1.864 56.805 54.840 0.169 0.000 0.749 227 L CB -1.297 40.836 42.059 0.123 0.000 0.893 227 L HN 0.897 nan 8.230 nan 0.000 0.432 228 N N -0.762 118.015 118.700 0.127 0.000 2.084 228 N HA -0.213 4.518 4.740 -0.016 0.000 0.190 228 N C 1.324 176.889 175.510 0.091 0.000 1.030 228 N CA 1.644 54.753 53.050 0.099 0.000 0.849 228 N CB -0.006 38.520 38.487 0.066 0.000 1.012 228 N HN 0.411 nan 8.380 nan 0.000 0.423 229 D N 0.032 120.490 120.400 0.098 0.000 2.144 229 D HA -0.135 4.496 4.640 -0.016 0.000 0.199 229 D C 1.544 177.900 176.300 0.093 0.000 0.984 229 D CA 0.557 54.605 54.000 0.079 0.000 0.834 229 D CB -0.458 40.389 40.800 0.078 0.000 0.955 229 D HN 0.325 nan 8.370 nan 0.000 0.465 230 F N 1.655 121.627 119.950 0.035 0.000 2.146 230 F HA -0.116 4.402 4.527 -0.015 0.000 0.298 230 F C 1.827 177.655 175.800 0.047 0.000 1.096 230 F CA 1.078 59.100 58.000 0.036 0.000 1.275 230 F CB -0.231 38.797 39.000 0.045 0.000 1.008 230 F HN -0.170 nan 8.300 nan 0.000 0.480 231 N N 0.978 119.653 118.700 -0.041 0.000 2.166 231 N HA -0.142 4.588 4.740 -0.016 0.000 0.186 231 N C 2.056 177.481 175.510 -0.142 0.000 1.019 231 N CA 1.494 54.474 53.050 -0.116 0.000 0.856 231 N CB -0.586 37.947 38.487 0.076 0.000 0.993 231 N HN 0.365 nan 8.380 nan 0.000 0.426 232 L N 0.259 121.434 121.223 -0.081 0.000 2.013 232 L HA -0.179 4.152 4.340 -0.016 0.000 0.212 232 L C 2.186 178.992 176.870 -0.107 0.000 1.073 232 L CA 0.998 55.796 54.840 -0.070 0.000 0.753 232 L CB -0.549 41.490 42.059 -0.032 0.000 0.890 232 L HN -0.006 nan 8.230 nan 0.000 0.432 233 V N -0.262 119.561 119.914 -0.152 0.000 2.323 233 V HA -0.234 3.877 4.120 -0.016 0.000 0.244 233 V C 2.745 178.747 176.094 -0.154 0.000 1.041 233 V CA 1.683 63.913 62.300 -0.116 0.000 1.025 233 V CB -1.007 30.751 31.823 -0.107 0.000 0.656 233 V HN 0.462 nan 8.190 nan 0.000 0.451 234 A N -0.111 122.423 122.820 -0.478 0.000 1.883 234 A HA -0.279 4.032 4.320 -0.016 0.000 0.217 234 A C 2.253 179.781 177.584 -0.093 0.000 1.186 234 A CA 2.508 54.278 52.037 -0.445 0.000 0.624 234 A CB -0.579 17.986 19.000 -0.725 0.000 0.822 234 A HN 0.506 nan 8.150 nan 0.000 0.444 235 M N -0.411 119.133 119.600 -0.092 0.000 2.213 235 M HA -0.163 4.307 4.480 -0.016 0.000 0.263 235 M C 2.087 178.369 176.300 -0.030 0.000 1.062 235 M CA 1.960 57.253 55.300 -0.012 0.000 1.105 235 M CB -0.287 32.303 32.600 -0.018 0.000 1.385 235 M HN 0.536 nan 8.290 nan 0.000 0.417 236 K N 0.434 120.780 120.400 -0.090 0.000 2.209 236 K HA -0.158 4.152 4.320 -0.016 0.000 0.204 236 K C 0.694 177.087 176.600 -0.344 0.000 1.048 236 K CA 1.677 57.839 56.287 -0.209 0.000 0.940 236 K CB -0.528 31.816 32.500 -0.260 0.000 0.729 236 K HN 0.353 nan 8.250 nan 0.000 0.451 237 Y N 0.654 120.914 120.300 -0.066 0.000 2.532 237 Y HA 0.231 4.772 4.550 -0.014 0.000 0.283 237 Y C -0.070 175.910 175.900 0.133 0.000 1.181 237 Y CA -0.183 57.906 58.100 -0.018 0.000 1.256 237 Y CB -0.205 38.163 38.460 -0.154 0.000 1.112 237 Y HN 0.235 nan 8.280 nan 0.000 0.521 238 N N -0.682 118.124 118.700 0.177 0.000 2.776 238 N HA -0.267 4.464 4.740 -0.016 0.000 0.249 238 N C -1.247 174.419 175.510 0.261 0.000 1.111 238 N CA 0.341 53.492 53.050 0.168 0.000 0.711 238 N CB -1.617 36.939 38.487 0.115 0.000 1.065 238 N HN 0.246 nan 8.380 nan 0.000 0.556 239 Y N 0.739 121.061 120.300 0.036 0.000 2.320 239 Y HA 0.394 4.935 4.550 -0.015 0.000 0.324 239 Y C 1.135 177.056 175.900 0.035 0.000 1.190 239 Y CA -0.770 57.352 58.100 0.037 0.000 1.215 239 Y CB 0.739 39.222 38.460 0.038 0.000 1.221 239 Y HN 0.027 nan 8.280 nan 0.000 0.486 240 E N 4.357 124.636 120.200 0.131 0.000 2.415 240 E HA 0.061 4.401 4.350 -0.016 0.000 0.262 240 E C -2.362 174.357 176.600 0.198 0.000 1.038 240 E CA -1.381 55.096 56.400 0.128 0.000 0.921 240 E CB 0.514 30.270 29.700 0.093 0.000 0.950 240 E HN 0.285 nan 8.360 nan 0.000 0.438 241 P HA 0.023 nan 4.420 nan 0.000 0.268 241 P C -0.334 177.152 177.300 0.310 0.000 1.205 241 P CA -0.214 63.010 63.100 0.206 0.000 0.771 241 P CB 0.425 32.209 31.700 0.140 0.000 0.858 242 L N 3.900 125.354 121.223 0.385 0.000 2.292 242 L HA 0.402 4.732 4.340 -0.016 0.000 0.284 242 L C 0.550 177.588 176.870 0.280 0.000 1.065 242 L CA 0.324 55.431 54.840 0.445 0.000 0.806 242 L CB 0.730 43.041 42.059 0.421 0.000 1.175 242 L HN 0.500 nan 8.230 nan 0.000 0.431 243 T N 0.528 115.179 114.554 0.162 0.000 2.948 243 T HA 0.300 4.641 4.350 -0.016 0.000 0.285 243 T C 0.732 175.435 174.700 0.005 0.000 1.019 243 T CA -0.674 61.411 62.100 -0.025 0.000 1.013 243 T CB 1.118 69.837 68.868 -0.249 0.000 1.117 243 T HN 0.575 nan 8.240 nan 0.000 0.533 244 Q N 0.252 120.051 119.800 -0.001 0.000 2.181 244 Q HA -0.149 4.182 4.340 -0.016 0.000 0.205 244 Q C 1.687 177.692 176.000 0.008 0.000 0.980 244 Q CA 1.962 57.776 55.803 0.018 0.000 0.862 244 Q CB -0.510 28.238 28.738 0.016 0.000 0.905 244 Q HN 0.880 nan 8.270 nan 0.000 0.429 245 D N -0.342 120.028 120.400 -0.051 0.000 2.117 245 D HA -0.173 4.457 4.640 -0.016 0.000 0.197 245 D C 1.672 178.005 176.300 0.056 0.000 0.987 245 D CA 1.060 55.042 54.000 -0.030 0.000 0.829 245 D CB 0.146 40.892 40.800 -0.089 0.000 0.961 245 D HN 0.250 nan 8.370 nan 0.000 0.460 246 H N -0.541 118.566 119.070 0.062 0.000 2.353 246 H HA -0.036 4.510 4.556 -0.016 0.000 0.300 246 H C 2.370 177.731 175.328 0.055 0.000 1.090 246 H CA 0.959 57.047 56.048 0.067 0.000 1.327 246 H CB -0.664 29.147 29.762 0.083 0.000 1.383 246 H HN 0.102 nan 8.280 nan 0.000 0.508 247 V N 1.419 121.437 119.914 0.174 0.000 2.287 247 V HA -0.236 3.874 4.120 -0.016 0.000 0.248 247 V C 1.927 178.062 176.094 0.069 0.000 1.053 247 V CA 2.134 64.494 62.300 0.099 0.000 1.027 247 V CB -0.340 31.526 31.823 0.071 0.000 0.646 247 V HN 0.368 nan 8.190 nan 0.000 0.447 248 D N -0.181 120.258 120.400 0.065 0.000 2.178 248 D HA -0.091 4.540 4.640 -0.016 0.000 0.202 248 D C 1.988 178.318 176.300 0.050 0.000 0.974 248 D CA 1.124 55.152 54.000 0.046 0.000 0.841 248 D CB -0.204 40.621 40.800 0.041 0.000 0.953 248 D HN 0.420 nan 8.370 nan 0.000 0.478 249 I N 0.319 120.939 120.570 0.083 0.000 2.493 249 I HA -0.176 3.985 4.170 -0.016 0.000 0.254 249 I C 1.960 178.103 176.117 0.043 0.000 1.160 249 I CA 0.590 61.941 61.300 0.084 0.000 1.445 249 I CB 0.035 38.114 38.000 0.132 0.000 1.086 249 I HN -0.054 nan 8.210 nan 0.000 0.433 250 L N 0.148 121.384 121.223 0.022 0.000 2.599 250 L HA 0.068 4.399 4.340 -0.016 0.000 0.230 250 L C 2.469 179.248 176.870 -0.152 0.000 1.141 250 L CA 0.316 55.115 54.840 -0.069 0.000 0.877 250 L CB -0.725 41.317 42.059 -0.028 0.000 1.009 250 L HN 0.256 nan 8.230 nan 0.000 0.447 251 G N 1.698 110.455 108.800 -0.072 0.000 2.553 251 G HA2 -0.251 3.700 3.960 -0.016 0.000 0.218 251 G HA3 -0.251 3.700 3.960 -0.016 0.000 0.218 251 G C -0.635 174.200 174.900 -0.109 0.000 1.195 251 G CA 0.890 45.946 45.100 -0.075 0.000 0.779 251 G HN 0.313 nan 8.290 nan 0.000 0.577 252 P HA -0.049 nan 4.420 nan 0.000 0.215 252 P C 2.099 179.305 177.300 -0.156 0.000 1.153 252 P CA 0.750 63.796 63.100 -0.090 0.000 0.853 252 P CB -0.150 31.518 31.700 -0.052 0.000 0.788 253 L N -1.112 119.955 121.223 -0.260 0.000 2.056 253 L HA -0.154 4.177 4.340 -0.016 0.000 0.207 253 L C 2.637 179.165 176.870 -0.571 0.000 1.078 253 L CA 1.699 56.290 54.840 -0.415 0.000 0.749 253 L CB -1.106 40.597 42.059 -0.593 0.000 0.901 253 L HN 0.054 nan 8.230 nan 0.000 0.433 254 S N -0.332 114.983 115.700 -0.642 0.000 2.368 254 S HA -0.196 4.264 4.470 -0.016 0.000 0.225 254 S C 2.116 176.653 174.600 -0.105 0.000 1.030 254 S CA 1.288 59.285 58.200 -0.339 0.000 0.999 254 S CB -0.087 63.005 63.200 -0.179 0.000 0.844 254 S HN 0.432 nan 8.310 nan 0.000 0.459 255 A N 0.847 123.605 122.820 -0.104 0.000 1.858 255 A HA -0.114 4.196 4.320 -0.016 0.000 0.216 255 A C 2.141 179.703 177.584 -0.035 0.000 1.190 255 A CA 2.029 54.037 52.037 -0.049 0.000 0.617 255 A CB -1.232 17.741 19.000 -0.045 0.000 0.827 255 A HN 0.578 nan 8.150 nan 0.000 0.443 256 Q N 0.141 119.911 119.800 -0.050 0.000 2.096 256 Q HA -0.180 4.150 4.340 -0.016 0.000 0.208 256 Q C 2.039 178.037 176.000 -0.004 0.000 0.993 256 Q CA 3.009 58.795 55.803 -0.029 0.000 0.862 256 Q CB -0.763 27.953 28.738 -0.037 0.000 0.915 256 Q HN 0.742 nan 8.270 nan 0.000 0.416 257 T N -4.332 110.235 114.554 0.023 0.000 3.100 257 T HA 0.263 4.603 4.350 -0.016 0.000 0.253 257 T C 1.325 176.053 174.700 0.047 0.000 1.118 257 T CA 0.446 62.583 62.100 0.062 0.000 1.058 257 T CB -0.188 68.787 68.868 0.178 0.000 0.953 257 T HN 0.512 nan 8.240 nan 0.000 0.515 258 G N 1.746 110.567 108.800 0.034 0.000 2.233 258 G HA2 -0.250 3.701 3.960 -0.016 0.000 0.270 258 G HA3 -0.250 3.701 3.960 -0.016 0.000 0.270 258 G C 0.007 174.934 174.900 0.046 0.000 1.011 258 G CA 0.420 45.536 45.100 0.026 0.000 0.762 258 G HN 0.693 nan 8.290 nan 0.000 0.511 259 I N 1.198 121.836 120.570 0.112 0.000 2.330 259 I HA 0.537 4.698 4.170 -0.016 0.000 0.286 259 I C 1.011 177.236 176.117 0.181 0.000 1.025 259 I CA -0.580 60.795 61.300 0.125 0.000 1.197 259 I CB 1.380 39.446 38.000 0.110 0.000 1.358 259 I HN 0.277 nan 8.210 nan 0.000 0.467 260 A N 5.545 128.422 122.820 0.095 0.000 2.565 260 A HA 0.107 4.418 4.320 -0.016 0.000 0.237 260 A C 1.437 179.099 177.584 0.129 0.000 1.053 260 A CA -0.144 51.945 52.037 0.087 0.000 0.755 260 A CB 0.343 19.370 19.000 0.045 0.000 0.980 260 A HN 0.657 nan 8.150 nan 0.000 0.506 261 V N 3.143 123.137 119.914 0.134 0.000 2.282 261 V HA -0.302 3.809 4.120 -0.016 0.000 0.249 261 V C 2.380 178.483 176.094 0.015 0.000 1.057 261 V CA 2.478 64.857 62.300 0.132 0.000 1.032 261 V CB -0.971 30.907 31.823 0.091 0.000 0.645 261 V HN 0.815 nan 8.190 nan 0.000 0.447 262 L N -0.289 120.936 121.223 0.003 0.000 2.201 262 L HA -0.144 4.186 4.340 -0.016 0.000 0.212 262 L C 2.236 179.096 176.870 -0.017 0.000 1.105 262 L CA 1.132 55.956 54.840 -0.027 0.000 0.775 262 L CB -0.698 41.368 42.059 0.012 0.000 0.913 262 L HN 0.348 nan 8.230 nan 0.000 0.440 263 D N -0.253 120.149 120.400 0.005 0.000 2.144 263 D HA -0.197 4.434 4.640 -0.016 0.000 0.200 263 D C 2.069 178.347 176.300 -0.037 0.000 0.978 263 D CA 1.134 55.134 54.000 0.001 0.000 0.833 263 D CB -0.028 40.773 40.800 0.001 0.000 0.961 263 D HN 0.164 nan 8.370 nan 0.000 0.470 264 M N 0.128 119.685 119.600 -0.073 0.000 2.229 264 M HA -0.082 4.388 4.480 -0.016 0.000 0.264 264 M C 1.882 178.085 176.300 -0.162 0.000 1.063 264 M CA 1.061 56.263 55.300 -0.163 0.000 1.114 264 M CB -0.343 32.058 32.600 -0.331 0.000 1.387 264 M HN 0.006 nan 8.290 nan 0.000 0.420 265 C N -0.183 118.985 119.300 -0.220 0.000 2.425 265 C HA -0.065 4.386 4.460 -0.016 0.000 0.277 265 C C 2.862 177.819 174.990 -0.055 0.000 1.280 265 C CA 0.922 59.705 59.018 -0.392 0.000 1.744 265 C CB -1.750 25.596 27.740 -0.657 0.000 1.989 265 C HN 0.704 nan 8.230 nan 0.000 0.491 266 A N 0.465 123.286 122.820 0.002 0.000 1.902 266 A HA 0.053 4.363 4.320 -0.016 0.000 0.217 266 A C 2.361 179.987 177.584 0.071 0.000 1.181 266 A CA 2.054 54.138 52.037 0.079 0.000 0.623 266 A CB -0.831 18.229 19.000 0.100 0.000 0.818 266 A HN 0.568 nan 8.150 nan 0.000 0.443 267 A N -0.453 122.386 122.820 0.033 0.000 1.877 267 A HA -0.029 4.282 4.320 -0.016 0.000 0.216 267 A C 2.136 179.723 177.584 0.004 0.000 1.186 267 A CA 1.749 53.812 52.037 0.043 0.000 0.620 267 A CB -0.645 18.406 19.000 0.085 0.000 0.822 267 A HN 0.716 nan 8.150 nan 0.000 0.443 268 L N 0.297 121.508 121.223 -0.020 0.000 2.046 268 L HA -0.138 4.193 4.340 -0.016 0.000 0.208 268 L C 2.334 179.213 176.870 0.015 0.000 1.077 268 L CA 2.794 57.625 54.840 -0.016 0.000 0.747 268 L CB -0.678 41.412 42.059 0.053 0.000 0.896 268 L HN 0.514 nan 8.230 nan 0.000 0.432 269 K N -0.729 119.742 120.400 0.120 0.000 2.032 269 K HA -0.210 4.101 4.320 -0.016 0.000 0.209 269 K C 1.873 178.453 176.600 -0.034 0.000 1.048 269 K CA 1.778 58.095 56.287 0.050 0.000 0.927 269 K CB -0.189 32.401 32.500 0.149 0.000 0.712 269 K HN 0.338 nan 8.250 nan 0.000 0.441 270 E N 0.906 121.111 120.200 0.009 0.000 2.110 270 E HA -0.173 4.167 4.350 -0.016 0.000 0.193 270 E C 2.160 178.749 176.600 -0.018 0.000 0.988 270 E CA 1.073 57.480 56.400 0.011 0.000 0.804 270 E CB -0.218 29.518 29.700 0.060 0.000 0.745 270 E HN 0.422 nan 8.360 nan 0.000 0.458 271 L N 0.291 121.488 121.223 -0.044 0.000 2.083 271 L HA -0.163 4.167 4.340 -0.016 0.000 0.209 271 L C 2.544 179.319 176.870 -0.159 0.000 1.083 271 L CA 0.764 55.568 54.840 -0.060 0.000 0.752 271 L CB -0.362 41.636 42.059 -0.103 0.000 0.899 271 L HN 0.099 nan 8.230 nan 0.000 0.433 272 L N -1.074 119.963 121.223 -0.311 0.000 2.056 272 L HA -0.205 4.126 4.340 -0.016 0.000 0.207 272 L C 2.615 179.081 176.870 -0.674 0.000 1.078 272 L CA 1.238 55.675 54.840 -0.671 0.000 0.749 272 L CB -0.361 41.093 42.059 -1.008 0.000 0.901 272 L HN 0.296 nan 8.230 nan 0.000 0.433 273 Q N -0.210 119.385 119.800 -0.342 0.000 2.096 273 Q HA -0.108 4.223 4.340 -0.016 0.000 0.197 273 Q C 1.575 177.560 176.000 -0.025 0.000 0.964 273 Q CA 1.542 57.287 55.803 -0.098 0.000 0.838 273 Q CB 0.035 28.769 28.738 -0.007 0.000 0.906 273 Q HN 0.609 nan 8.270 nan 0.000 0.444 274 N N -0.700 117.986 118.700 -0.023 0.000 2.325 274 N HA 0.160 4.891 4.740 -0.016 0.000 0.182 274 N C 0.351 175.882 175.510 0.035 0.000 1.088 274 N CA 0.150 53.215 53.050 0.025 0.000 0.879 274 N CB 0.960 39.479 38.487 0.054 0.000 0.983 274 N HN 0.198 nan 8.380 nan 0.000 0.471 275 G N 1.356 110.163 108.800 0.011 0.000 2.750 275 G HA2 -0.327 3.624 3.960 -0.016 0.000 0.228 275 G HA3 -0.327 3.624 3.960 -0.016 0.000 0.228 275 G C 0.147 175.118 174.900 0.118 0.000 1.367 275 G CA -0.220 44.904 45.100 0.040 0.000 0.871 275 G HN 0.144 nan 8.290 nan 0.000 0.560 276 M N 0.722 120.406 119.600 0.141 0.000 2.428 276 M HA 0.167 4.637 4.480 -0.016 0.000 0.239 276 M C 1.044 177.403 176.300 0.098 0.000 1.121 276 M CA 0.265 55.718 55.300 0.254 0.000 1.019 276 M CB -0.244 32.512 32.600 0.259 0.000 1.485 276 M HN 0.629 nan 8.290 nan 0.000 0.484 277 N N 1.543 120.268 118.700 0.041 0.000 2.716 277 N HA -0.190 4.541 4.740 -0.016 0.000 0.250 277 N C 0.778 176.248 175.510 -0.067 0.000 1.033 277 N CA 1.113 54.146 53.050 -0.029 0.000 0.727 277 N CB -1.883 36.566 38.487 -0.063 0.000 0.950 277 N HN 0.732 nan 8.380 nan 0.000 0.541 278 G N -1.206 107.578 108.800 -0.026 0.000 2.196 278 G HA2 -0.420 3.531 3.960 -0.016 0.000 0.268 278 G HA3 -0.420 3.531 3.960 -0.016 0.000 0.268 278 G C 0.462 175.330 174.900 -0.054 0.000 0.975 278 G CA 1.089 46.170 45.100 -0.031 0.000 0.648 278 G HN 0.626 nan 8.290 nan 0.000 0.538 279 R N 0.638 121.068 120.500 -0.115 0.000 2.637 279 R HA 0.542 4.873 4.340 -0.016 0.000 0.269 279 R C 0.889 177.235 176.300 0.077 0.000 1.089 279 R CA 0.545 56.550 56.100 -0.158 0.000 1.177 279 R CB 0.368 30.304 30.300 -0.607 0.000 1.091 279 R HN 0.370 nan 8.270 nan 0.000 0.540 280 T N -1.545 113.091 114.554 0.137 0.000 2.925 280 T HA 0.596 4.937 4.350 -0.016 0.000 0.285 280 T C 0.123 175.063 174.700 0.400 0.000 1.021 280 T CA -0.809 61.432 62.100 0.236 0.000 1.042 280 T CB 1.033 69.992 68.868 0.152 0.000 1.037 280 T HN 0.320 nan 8.240 nan 0.000 0.481 281 I N 2.957 123.718 120.570 0.318 0.000 2.411 281 I HA 0.310 4.471 4.170 -0.016 0.000 0.284 281 I C -0.315 175.778 176.117 -0.040 0.000 1.012 281 I CA -0.877 60.502 61.300 0.130 0.000 1.119 281 I CB 1.609 39.540 38.000 -0.115 0.000 1.261 281 I HN 0.671 nan 8.210 nan 0.000 0.448 282 L N 7.157 128.314 121.223 -0.110 0.000 3.717 282 L HA -0.227 4.104 4.340 -0.016 0.000 0.414 282 L C 0.994 177.896 176.870 0.053 0.000 1.228 282 L CA 1.407 56.146 54.840 -0.168 0.000 0.918 282 L CB -1.442 40.254 42.059 -0.604 0.000 1.865 282 L HN 1.059 nan 8.230 nan 0.000 0.922 283 G N -1.391 107.473 108.800 0.105 0.000 2.162 283 G HA2 -0.247 3.704 3.960 -0.016 0.000 0.260 283 G HA3 -0.247 3.704 3.960 -0.016 0.000 0.260 283 G C 0.352 175.353 174.900 0.169 0.000 0.976 283 G CA 0.982 46.159 45.100 0.128 0.000 0.655 283 G HN 1.491 nan 8.290 nan 0.000 0.533 284 S N -0.844 115.006 115.700 0.250 0.000 2.537 284 S HA 0.689 5.150 4.470 -0.016 0.000 0.301 284 S C 1.431 176.158 174.600 0.213 0.000 1.092 284 S CA 0.857 59.195 58.200 0.231 0.000 1.048 284 S CB 1.621 64.978 63.200 0.261 0.000 1.053 284 S HN 0.991 nan 8.310 nan 0.000 0.501 285 T N 1.525 116.159 114.554 0.133 0.000 3.081 285 T HA 0.263 4.604 4.350 -0.016 0.000 0.250 285 T C 0.748 175.510 174.700 0.103 0.000 1.100 285 T CA 0.180 62.351 62.100 0.118 0.000 1.038 285 T CB -0.896 68.015 68.868 0.073 0.000 0.962 285 T HN 0.673 nan 8.240 nan 0.000 0.516 286 I N -1.708 118.902 120.570 0.067 0.000 3.023 286 I HA 0.618 4.779 4.170 -0.016 0.000 0.312 286 I C -0.680 175.407 176.117 -0.050 0.000 1.056 286 I CA -1.983 59.325 61.300 0.014 0.000 1.033 286 I CB 1.412 39.391 38.000 -0.035 0.000 1.233 286 I HN -0.187 nan 8.210 nan 0.000 0.462 287 L N 2.996 124.178 121.223 -0.069 0.000 2.278 287 L HA 0.331 4.662 4.340 -0.016 0.000 0.287 287 L C 0.085 176.689 176.870 -0.443 0.000 1.072 287 L CA -0.343 54.404 54.840 -0.154 0.000 0.819 287 L CB 0.188 42.281 42.059 0.057 0.000 1.176 287 L HN 0.565 nan 8.230 nan 0.000 0.435 288 E N 3.094 122.645 120.200 -1.082 0.000 2.338 288 E HA 0.041 4.381 4.350 -0.016 0.000 0.272 288 E C -0.097 176.218 176.600 -0.474 0.000 1.029 288 E CA -0.018 55.857 56.400 -0.875 0.000 0.872 288 E CB 1.565 30.438 29.700 -1.379 0.000 1.015 288 E HN 0.552 nan 8.360 nan 0.000 0.417 289 D N 1.125 121.348 120.400 -0.294 0.000 2.540 289 D HA -0.006 4.624 4.640 -0.016 0.000 0.229 289 D C 0.132 176.328 176.300 -0.173 0.000 1.250 289 D CA -0.022 53.860 54.000 -0.197 0.000 0.817 289 D CB 0.156 40.814 40.800 -0.237 0.000 1.060 289 D HN 0.321 nan 8.370 nan 0.000 0.508 290 E N 0.027 120.087 120.200 -0.234 0.000 2.496 290 E HA 0.174 4.515 4.350 -0.016 0.000 0.200 290 E C -0.692 175.645 176.600 -0.440 0.000 1.016 290 E CA -0.288 55.917 56.400 -0.325 0.000 0.962 290 E CB 0.371 29.838 29.700 -0.388 0.000 1.071 290 E HN 0.187 nan 8.360 nan 0.000 0.457 291 F N 1.321 121.258 119.950 -0.021 0.000 2.449 291 F HA 0.170 4.689 4.527 -0.014 0.000 0.342 291 F C 1.067 176.936 175.800 0.115 0.000 1.127 291 F CA -0.993 57.064 58.000 0.095 0.000 0.975 291 F CB 1.416 40.574 39.000 0.263 0.000 1.146 291 F HN -0.206 nan 8.300 nan 0.000 0.444 292 T N 0.253 114.970 114.554 0.272 0.000 2.816 292 T HA 0.261 4.602 4.350 -0.016 0.000 0.282 292 T C -1.986 172.876 174.700 0.270 0.000 0.993 292 T CA -1.779 60.455 62.100 0.223 0.000 0.994 292 T CB 1.348 70.332 68.868 0.193 0.000 1.025 292 T HN 0.246 nan 8.240 nan 0.000 0.529 293 P HA -0.073 nan 4.420 nan 0.000 0.216 293 P C 1.194 178.617 177.300 0.205 0.000 1.153 293 P CA 0.968 64.179 63.100 0.185 0.000 0.858 293 P CB -0.141 31.642 31.700 0.139 0.000 0.789 294 F N 0.485 120.496 119.950 0.103 0.000 2.186 294 F HA -0.164 4.354 4.527 -0.015 0.000 0.299 294 F C 1.645 177.511 175.800 0.110 0.000 1.090 294 F CA 1.408 59.468 58.000 0.099 0.000 1.307 294 F CB -0.345 38.716 39.000 0.101 0.000 1.019 294 F HN -0.183 nan 8.300 nan 0.000 0.489 295 D N 0.077 120.736 120.400 0.431 0.000 2.144 295 D HA -0.156 4.474 4.640 -0.016 0.000 0.199 295 D C 2.527 178.941 176.300 0.190 0.000 0.984 295 D CA 1.283 55.478 54.000 0.324 0.000 0.834 295 D CB -0.524 40.511 40.800 0.391 0.000 0.955 295 D HN 0.228 nan 8.370 nan 0.000 0.465 296 V N 0.635 120.690 119.914 0.236 0.000 2.261 296 V HA -0.223 3.887 4.120 -0.016 0.000 0.246 296 V C 2.664 178.801 176.094 0.071 0.000 1.047 296 V CA 1.109 63.550 62.300 0.236 0.000 1.015 296 V CB -0.438 31.531 31.823 0.244 0.000 0.642 296 V HN 0.059 nan 8.190 nan 0.000 0.446 297 V N 0.338 120.233 119.914 -0.030 0.000 2.324 297 V HA -0.339 3.771 4.120 -0.016 0.000 0.250 297 V C 2.545 178.536 176.094 -0.171 0.000 1.060 297 V CA 2.621 64.850 62.300 -0.119 0.000 1.042 297 V CB -0.909 30.787 31.823 -0.211 0.000 0.650 297 V HN 0.579 nan 8.190 nan 0.000 0.450 298 R N -0.171 120.184 120.500 -0.241 0.000 2.081 298 R HA -0.223 4.108 4.340 -0.016 0.000 0.235 298 R C 2.274 178.465 176.300 -0.182 0.000 1.131 298 R CA 1.760 57.728 56.100 -0.220 0.000 0.960 298 R CB -0.206 29.985 30.300 -0.180 0.000 0.856 298 R HN 0.409 nan 8.270 nan 0.000 0.436 299 Q N -0.499 119.165 119.800 -0.227 0.000 2.245 299 Q HA 0.005 4.336 4.340 -0.016 0.000 0.201 299 Q C 1.775 177.621 176.000 -0.258 0.000 0.955 299 Q CA 1.194 56.773 55.803 -0.374 0.000 0.870 299 Q CB 0.084 28.291 28.738 -0.885 0.000 0.945 299 Q HN 0.389 nan 8.270 nan 0.000 0.461 300 C N 0.330 119.556 119.300 -0.123 0.000 2.618 300 C HA 0.270 4.721 4.460 -0.016 0.000 0.264 300 C C 0.889 175.847 174.990 -0.053 0.000 1.334 300 C CA 0.087 59.083 59.018 -0.036 0.000 1.731 300 C CB -1.535 26.225 27.740 0.033 0.000 1.852 300 C HN 0.693 nan 8.230 nan 0.000 0.566 301 S N 0.000 115.649 115.700 -0.085 0.000 2.498 301 S HA 0.000 4.461 4.470 -0.016 0.000 0.327 301 S CA 0.000 58.153 58.200 -0.078 0.000 1.107 301 S CB 0.000 63.165 63.200 -0.059 0.000 0.593 301 S HN 0.000 nan 8.310 nan 0.000 0.517