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 2sta_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGYEcKPY SQPHQVSLNX XSGYHFcGGS LVNENWVVSA AHcYKSRVEV DATA SEQUENCE RLXGEHNIKV TEGSEQFISS SRVIRHPNYS SYNIDNDIML IKLSKPATLN DATA SEQUENCE TYVQPVALPT XScAPXAGTM cTVSGWGNTM XSSTADSNKL QcLNIPILSY DATA SEQUENCE SDcNNSYPGM ITNAMFcAYL EGKDScQGDS GGPVVcNGEX XXXLQGVVSW DATA SEQUENCE GYXGcEPGNP GVYAKVcIFN DWLTSTMASY 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.114 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 16 I CB 0.000 37.950 38.000 -0.084 0.000 1.214 17 V N 4.263 124.188 119.914 0.018 0.000 2.435 17 V HA 0.718 4.838 4.120 0.000 0.000 0.290 17 V C 1.040 177.148 176.094 0.023 0.000 1.030 17 V CA 0.594 62.908 62.300 0.023 0.000 0.881 17 V CB 1.328 33.173 31.823 0.036 0.000 0.983 17 V HN 1.147 nan 8.190 nan 0.000 0.445 18 G N 3.553 112.363 108.800 0.017 0.000 2.143 18 G HA2 -0.140 3.820 3.960 0.000 0.000 0.249 18 G HA3 -0.140 3.820 3.960 0.000 0.000 0.249 18 G C 0.451 175.372 174.900 0.036 0.000 0.981 18 G CA 0.225 45.337 45.100 0.019 0.000 0.665 18 G HN 1.277 nan 8.290 nan 0.000 0.528 19 G N -0.658 108.150 108.800 0.014 0.000 2.782 19 G HA2 0.889 4.849 3.960 0.000 0.000 0.201 19 G HA3 0.889 4.849 3.960 0.000 0.000 0.201 19 G C -0.373 174.564 174.900 0.062 0.000 1.374 19 G CA -0.288 44.805 45.100 -0.012 0.000 1.039 19 G HN 1.309 nan 8.290 nan 0.000 0.576 20 Y N -2.354 117.937 120.300 -0.015 0.000 2.625 20 Y HA 0.659 5.209 4.550 0.000 0.000 0.338 20 Y C -0.368 175.521 175.900 -0.018 0.000 1.123 20 Y CA -1.560 56.532 58.100 -0.013 0.000 1.046 20 Y CB 1.092 39.547 38.460 -0.009 0.000 1.299 20 Y HN 0.589 nan 8.280 nan 0.000 0.464 21 E N 1.602 121.876 120.200 0.123 0.000 2.344 21 E HA 0.268 4.618 4.350 0.000 0.000 0.270 21 E C -0.788 175.895 176.600 0.138 0.000 1.021 21 E CA -0.434 56.004 56.400 0.063 0.000 0.887 21 E CB 0.497 30.262 29.700 0.108 0.000 0.997 21 E HN 0.760 nan 8.360 nan 0.000 0.429 22 c N 4.696 123.315 118.600 0.031 0.000 2.689 22 c HA 0.094 4.664 4.570 0.000 0.000 0.409 22 c C 0.710 174.863 174.090 0.104 0.000 1.293 22 c CA -0.460 55.909 56.329 0.066 0.000 2.136 22 c CB -0.082 42.407 42.510 -0.034 0.000 2.719 22 c HN 0.763 nan 8.230 nan 0.000 0.644 23 K N 2.791 123.236 120.400 0.076 0.000 2.484 23 K HA 0.059 4.380 4.320 0.000 0.000 0.280 23 K C -2.368 174.146 176.600 -0.143 0.000 1.013 23 K CA -0.579 55.694 56.287 -0.022 0.000 1.029 23 K CB 0.111 32.623 32.500 0.019 0.000 0.902 23 K HN 0.342 nan 8.250 nan 0.000 0.481 24 P HA -0.087 nan 4.420 nan 0.000 0.264 24 P C -1.147 175.888 177.300 -0.441 0.000 1.193 24 P CA 0.375 62.997 63.100 -0.797 0.000 0.763 24 P CB 0.043 31.125 31.700 -1.031 0.000 0.810 25 Y N 0.422 120.775 120.300 0.089 0.000 4.604 25 Y HA -0.275 4.275 4.550 -0.000 0.000 0.230 25 Y C 1.670 177.615 175.900 0.074 0.000 1.066 25 Y CA 1.076 59.252 58.100 0.127 0.000 1.990 25 Y CB -3.161 35.434 38.460 0.225 0.000 1.619 25 Y HN 0.430 nan 8.280 nan 0.000 0.649 26 S N -1.637 114.120 115.700 0.095 0.000 2.489 26 S HA -0.025 4.445 4.470 0.000 0.000 0.228 26 S C 0.887 175.525 174.600 0.065 0.000 0.995 26 S CA 0.765 59.016 58.200 0.084 0.000 0.934 26 S CB 0.176 63.414 63.200 0.063 0.000 0.771 26 S HN 0.401 nan 8.310 nan 0.000 0.522 27 Q N 1.477 121.271 119.800 -0.009 0.000 2.769 27 Q HA 0.318 4.658 4.340 0.000 0.000 0.375 27 Q C -2.172 173.641 176.000 -0.313 0.000 0.996 27 Q CA -1.945 53.741 55.803 -0.194 0.000 1.042 27 Q CB 1.004 29.584 28.738 -0.264 0.000 1.329 27 Q HN 0.412 nan 8.270 nan 0.000 0.427 28 P HA -0.145 nan 4.420 nan 0.000 0.230 28 P C 0.798 178.132 177.300 0.057 0.000 1.158 28 P CA 1.086 64.232 63.100 0.076 0.000 0.769 28 P CB 0.106 31.895 31.700 0.149 0.000 0.807 29 H N -1.238 117.904 119.070 0.121 0.000 2.529 29 H HA 0.089 4.645 4.556 0.000 0.000 0.277 29 H C 0.817 176.216 175.328 0.118 0.000 0.999 29 H CA -0.066 56.047 56.048 0.109 0.000 1.256 29 H CB -0.557 29.255 29.762 0.084 0.000 1.402 29 H HN 0.148 nan 8.280 nan 0.000 0.566 30 Q N 2.602 122.262 119.800 -0.234 0.000 2.311 30 Q HA 0.310 4.650 4.340 0.000 0.000 0.272 30 Q C -0.261 175.843 176.000 0.174 0.000 1.012 30 Q CA -0.260 55.525 55.803 -0.030 0.000 0.891 30 Q CB 1.099 29.723 28.738 -0.190 0.000 1.201 30 Q HN 0.318 nan 8.270 nan 0.000 0.391 31 V N 0.662 120.715 119.914 0.232 0.000 3.074 31 V HA 0.814 4.934 4.120 0.000 0.000 0.314 31 V C -0.654 175.643 176.094 0.339 0.000 1.117 31 V CA -0.776 61.676 62.300 0.254 0.000 1.014 31 V CB 1.992 33.894 31.823 0.132 0.000 1.057 31 V HN 0.738 nan 8.190 nan 0.000 0.438 32 S N 2.056 117.851 115.700 0.157 0.000 2.451 32 S HA 0.729 5.199 4.470 0.000 0.000 0.301 32 S C -0.675 173.838 174.600 -0.146 0.000 1.116 32 S CA -0.724 57.500 58.200 0.039 0.000 1.093 32 S CB 0.499 63.531 63.200 -0.280 0.000 1.017 32 S HN 0.752 nan 8.310 nan 0.000 0.482 33 L N 5.085 126.108 121.223 -0.334 0.000 2.282 33 L HA 0.567 4.907 4.340 0.000 0.000 0.288 33 L C 0.507 177.064 176.870 -0.522 0.000 1.033 33 L CA -0.726 53.836 54.840 -0.463 0.000 0.807 33 L CB 1.152 42.779 42.059 -0.720 0.000 1.209 33 L HN 0.649 nan 8.230 nan 0.000 0.423 38 G N 1.258 109.974 108.800 -0.140 0.000 2.254 38 G HA2 -0.212 3.748 3.960 0.000 0.000 0.225 38 G HA3 -0.212 3.748 3.960 0.000 0.000 0.225 38 G C -0.307 174.652 174.900 0.099 0.000 1.003 38 G CA 0.760 45.833 45.100 -0.045 0.000 0.622 38 G HN 1.556 nan 8.290 nan 0.000 0.507 39 Y N -2.098 118.222 120.300 0.034 0.000 2.662 39 Y HA 0.689 5.239 4.550 -0.000 0.000 0.334 39 Y C -0.446 175.522 175.900 0.112 0.000 1.185 39 Y CA -1.256 56.875 58.100 0.051 0.000 1.074 39 Y CB 0.057 38.552 38.460 0.058 0.000 1.330 39 Y HN 0.500 nan 8.280 nan 0.000 0.458 40 H N 2.361 121.542 119.070 0.185 0.000 2.964 40 H HA 0.296 4.852 4.556 -0.000 0.000 0.328 40 H C -0.043 175.455 175.328 0.284 0.000 1.030 40 H CA 0.872 56.954 56.048 0.056 0.000 1.445 40 H CB 0.496 30.215 29.762 -0.072 0.000 1.449 40 H HN 0.660 nan 8.280 nan 0.000 0.581 41 F N 0.943 120.628 119.950 -0.441 0.000 2.880 41 F HA 0.428 4.955 4.527 0.000 0.000 0.346 41 F C -0.577 175.051 175.800 -0.288 0.000 1.054 41 F CA -0.786 57.100 58.000 -0.189 0.000 1.151 41 F CB -0.097 38.830 39.000 -0.122 0.000 1.066 41 F HN 0.455 nan 8.300 nan 0.000 0.566 42 c N 0.492 118.384 118.600 -1.181 0.000 3.311 42 c HA 0.795 5.365 4.570 0.000 0.000 0.325 42 c C 0.657 174.459 174.090 -0.480 0.000 1.352 42 c CA -0.513 55.432 56.329 -0.639 0.000 1.308 42 c CB 1.190 43.359 42.510 -0.569 0.000 1.619 42 c HN 0.703 nan 8.230 nan 0.000 0.469 43 G N -0.236 108.509 108.800 -0.093 0.000 2.753 43 G HA2 0.861 4.821 3.960 0.000 0.000 0.285 43 G HA3 0.861 4.821 3.960 0.000 0.000 0.285 43 G C -0.319 174.587 174.900 0.009 0.000 1.344 43 G CA 0.101 45.255 45.100 0.090 0.000 1.050 43 G HN 1.459 nan 8.290 nan 0.000 0.532 44 G N -2.012 106.836 108.800 0.080 0.000 2.495 44 G HA2 0.527 4.487 3.960 0.000 0.000 0.294 44 G HA3 0.527 4.487 3.960 0.000 0.000 0.294 44 G C -1.451 173.529 174.900 0.133 0.000 1.397 44 G CA -0.253 44.893 45.100 0.076 0.000 0.790 44 G HN 0.937 nan 8.290 nan 0.000 0.486 45 S N -0.656 115.131 115.700 0.145 0.000 2.557 45 S HA 0.516 4.986 4.470 0.000 0.000 0.291 45 S C -0.836 173.868 174.600 0.173 0.000 1.116 45 S CA -0.510 57.807 58.200 0.195 0.000 0.992 45 S CB 1.781 65.094 63.200 0.189 0.000 1.028 45 S HN 0.764 nan 8.310 nan 0.000 0.484 46 L N 4.571 125.910 121.223 0.192 0.000 2.361 46 L HA 0.298 4.638 4.340 0.000 0.000 0.278 46 L C 0.827 177.790 176.870 0.156 0.000 1.113 46 L CA 0.374 55.315 54.840 0.169 0.000 0.849 46 L CB 0.745 42.903 42.059 0.164 0.000 1.155 46 L HN 0.646 nan 8.230 nan 0.000 0.452 47 V N 0.907 120.909 119.914 0.147 0.000 3.661 47 V HA 0.478 4.598 4.120 0.000 0.000 0.271 47 V C 0.077 176.239 176.094 0.113 0.000 1.315 47 V CA 0.660 63.027 62.300 0.113 0.000 1.072 47 V CB -1.069 30.809 31.823 0.093 0.000 0.830 47 V HN 0.925 nan 8.190 nan 0.000 0.443 48 N N -1.542 117.247 118.700 0.147 0.000 3.339 48 N HA 0.230 4.970 4.740 0.000 0.000 0.275 48 N C 0.040 175.628 175.510 0.130 0.000 1.514 48 N CA -0.295 52.834 53.050 0.132 0.000 0.879 48 N CB 0.589 39.166 38.487 0.149 0.000 1.557 48 N HN -0.175 nan 8.380 nan 0.000 0.524 49 E N -0.660 119.598 120.200 0.097 0.000 2.219 49 E HA -0.067 4.283 4.350 0.000 0.000 0.198 49 E C 0.351 176.969 176.600 0.030 0.000 0.998 49 E CA 1.434 57.870 56.400 0.060 0.000 0.818 49 E CB -0.213 29.510 29.700 0.037 0.000 0.741 49 E HN 0.456 nan 8.360 nan 0.000 0.477 50 N N -1.617 117.105 118.700 0.038 0.000 2.197 50 N HA 0.064 4.804 4.740 0.000 0.000 0.201 50 N C -0.692 174.644 175.510 -0.291 0.000 1.148 50 N CA 0.163 53.120 53.050 -0.155 0.000 0.883 50 N CB 0.616 38.943 38.487 -0.268 0.000 1.012 50 N HN 0.070 nan 8.380 nan 0.000 0.507 51 W N 0.491 121.800 121.300 0.015 0.000 3.032 51 W HA 0.539 5.199 4.660 0.000 0.000 0.335 51 W C -0.740 175.798 176.519 0.032 0.000 1.154 51 W CA -0.598 56.756 57.345 0.016 0.000 1.204 51 W CB 1.340 30.800 29.460 -0.000 0.000 1.416 51 W HN -0.442 nan 8.180 nan 0.000 0.521 52 V N 3.048 123.142 119.914 0.301 0.000 2.604 52 V HA 0.493 4.613 4.120 0.000 0.000 0.305 52 V C -0.546 175.669 176.094 0.201 0.000 1.043 52 V CA -1.108 61.311 62.300 0.199 0.000 0.888 52 V CB 1.738 33.636 31.823 0.126 0.000 0.995 52 V HN 0.309 nan 8.190 nan 0.000 0.429 53 V N 3.860 123.869 119.914 0.157 0.000 2.439 53 V HA 0.696 4.816 4.120 0.000 0.000 0.282 53 V C 0.308 176.462 176.094 0.100 0.000 1.039 53 V CA 0.389 62.770 62.300 0.135 0.000 0.913 53 V CB 1.571 33.467 31.823 0.122 0.000 0.983 53 V HN 1.003 nan 8.190 nan 0.000 0.460 54 S N 3.244 118.988 115.700 0.074 0.000 2.973 54 S HA 0.872 5.342 4.470 0.000 0.000 0.317 54 S C -0.645 173.938 174.600 -0.029 0.000 1.196 54 S CA 0.073 58.283 58.200 0.017 0.000 0.894 54 S CB 1.643 64.835 63.200 -0.014 0.000 1.292 54 S HN 1.083 nan 8.310 nan 0.000 0.614 55 A N 0.535 123.285 122.820 -0.116 0.000 2.306 55 A HA 0.765 5.085 4.320 0.000 0.000 0.314 55 A C 1.136 178.557 177.584 -0.271 0.000 1.164 55 A CA 0.104 52.021 52.037 -0.200 0.000 0.822 55 A CB 0.529 19.319 19.000 -0.352 0.000 1.130 55 A HN 1.386 nan 8.150 nan 0.000 0.496 56 A N 1.121 123.752 122.820 -0.315 0.000 2.019 56 A HA -0.155 4.165 4.320 0.000 0.000 0.219 56 A C 1.679 178.949 177.584 -0.522 0.000 1.164 56 A CA 1.779 53.522 52.037 -0.490 0.000 0.644 56 A CB -0.955 17.496 19.000 -0.913 0.000 0.805 56 A HN 1.046 nan 8.150 nan 0.000 0.449 57 H N -2.418 116.458 119.070 -0.323 0.000 2.555 57 H HA 0.026 4.582 4.556 0.000 0.000 0.269 57 H C 1.246 176.609 175.328 0.058 0.000 0.988 57 H CA 1.074 57.076 56.048 -0.076 0.000 1.178 57 H CB -0.723 29.095 29.762 0.094 0.000 1.373 57 H HN 0.405 nan 8.280 nan 0.000 0.588 58 c N 1.263 119.730 118.600 -0.221 0.000 2.613 58 c HA 0.076 4.646 4.570 0.000 0.000 0.273 58 c C 0.790 174.974 174.090 0.155 0.000 1.304 58 c CA -0.747 55.606 56.329 0.040 0.000 1.702 58 c CB -2.468 39.998 42.510 -0.073 0.000 1.792 58 c HN 0.516 nan 8.230 nan 0.000 0.588 59 Y N 3.125 123.411 120.300 -0.024 0.000 2.717 59 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 59 Y C 0.413 176.313 175.900 -0.001 0.000 1.217 59 Y CA 0.988 59.083 58.100 -0.009 0.000 1.506 59 Y CB 0.103 38.537 38.460 -0.044 0.000 1.268 59 Y HN 0.257 nan 8.280 nan 0.000 0.561 60 K N 3.167 123.127 120.400 -0.733 0.000 2.502 60 K HA 0.203 4.523 4.320 0.000 0.000 0.257 60 K C 0.533 176.598 176.600 -0.891 0.000 0.938 60 K CA -0.153 55.744 56.287 -0.650 0.000 0.819 60 K CB 2.109 34.391 32.500 -0.363 0.000 1.333 60 K HN 0.665 nan 8.250 nan 0.000 0.434 61 S N 0.786 116.144 115.700 -0.569 0.000 2.447 61 S HA -0.094 4.377 4.470 0.000 0.000 0.233 61 S C 0.736 175.215 174.600 -0.202 0.000 1.006 61 S CA 0.728 58.727 58.200 -0.335 0.000 0.957 61 S CB -0.057 63.095 63.200 -0.079 0.000 0.773 61 S HN 0.515 nan 8.310 nan 0.000 0.507 62 R N 0.596 120.985 120.500 -0.185 0.000 2.604 62 R HA 0.610 4.950 4.340 0.000 0.000 0.281 62 R C -1.486 174.745 176.300 -0.116 0.000 1.020 62 R CA -0.483 55.547 56.100 -0.117 0.000 0.899 62 R CB 2.007 32.258 30.300 -0.081 0.000 1.205 62 R HN 0.185 nan 8.270 nan 0.000 0.450 63 V N -0.521 119.345 119.914 -0.079 0.000 3.007 63 V HA 0.661 4.781 4.120 0.000 0.000 0.311 63 V C -0.755 175.308 176.094 -0.052 0.000 1.120 63 V CA -0.977 61.299 62.300 -0.041 0.000 0.980 63 V CB 1.974 33.806 31.823 0.015 0.000 1.033 63 V HN 0.857 nan 8.190 nan 0.000 0.429 64 E N 1.439 121.600 120.200 -0.065 0.000 2.197 64 E HA 0.640 4.990 4.350 0.000 0.000 0.281 64 E C -1.403 175.122 176.600 -0.126 0.000 0.995 64 E CA -0.672 55.671 56.400 -0.094 0.000 0.808 64 E CB 2.016 31.638 29.700 -0.131 0.000 1.093 64 E HN 0.697 nan 8.360 nan 0.000 0.394 65 V N 5.477 125.334 119.914 -0.095 0.000 2.394 65 V HA 0.402 4.523 4.120 0.000 0.000 0.282 65 V C -0.098 175.944 176.094 -0.087 0.000 1.031 65 V CA -0.534 61.717 62.300 -0.082 0.000 0.881 65 V CB 1.355 33.163 31.823 -0.025 0.000 0.982 65 V HN 0.673 nan 8.190 nan 0.000 0.451 66 R N 4.983 125.408 120.500 -0.125 0.000 2.360 66 R HA 0.680 5.020 4.340 0.000 0.000 0.318 66 R C -1.336 174.999 176.300 0.058 0.000 0.950 66 R CA -0.599 55.444 56.100 -0.095 0.000 0.837 66 R CB 1.552 31.593 30.300 -0.431 0.000 1.165 66 R HN 0.501 nan 8.270 nan 0.000 0.458 70 E N 0.031 120.453 120.200 0.370 0.000 2.301 70 E HA 0.415 4.765 4.350 0.000 0.000 0.275 70 E C 0.369 177.253 176.600 0.475 0.000 1.030 70 E CA -0.394 56.215 56.400 0.348 0.000 0.852 70 E CB 2.283 32.070 29.700 0.145 0.000 1.060 70 E HN 0.407 nan 8.360 nan 0.000 0.401 71 H N 1.985 121.200 119.070 0.242 0.000 2.247 71 H HA 0.117 4.673 4.556 0.000 0.000 0.267 71 H C 0.041 175.525 175.328 0.260 0.000 0.952 71 H CA 0.172 56.307 56.048 0.145 0.000 1.250 71 H CB 0.584 30.221 29.762 -0.208 0.000 1.441 71 H HN 0.300 nan 8.280 nan 0.000 0.553 72 N N 1.483 120.217 118.700 0.058 0.000 2.439 72 N HA 0.068 4.808 4.740 0.000 0.000 0.249 72 N C 0.987 176.463 175.510 -0.056 0.000 1.003 72 N CA -0.121 52.926 53.050 -0.005 0.000 0.942 72 N CB 0.655 39.175 38.487 0.054 0.000 1.115 72 N HN 0.617 nan 8.380 nan 0.000 0.505 73 I N 0.315 120.748 120.570 -0.228 0.000 3.001 73 I HA 0.088 4.258 4.170 0.000 0.000 0.268 73 I C 1.070 177.089 176.117 -0.162 0.000 1.267 73 I CA 0.640 61.732 61.300 -0.346 0.000 1.472 73 I CB 0.047 37.590 38.000 -0.762 0.000 1.089 73 I HN 0.082 nan 8.210 nan 0.000 0.468 74 K N 1.370 121.713 120.400 -0.094 0.000 2.374 74 K HA 0.392 4.712 4.320 0.000 0.000 0.196 74 K C -0.215 176.384 176.600 -0.003 0.000 1.023 74 K CA 0.083 56.346 56.287 -0.039 0.000 1.103 74 K CB 0.978 33.459 32.500 -0.032 0.000 0.848 74 K HN 0.181 nan 8.250 nan 0.000 0.528 75 V N 1.288 121.207 119.914 0.008 0.000 2.588 75 V HA 0.188 4.308 4.120 0.000 0.000 0.304 75 V C -0.270 175.842 176.094 0.031 0.000 1.042 75 V CA -0.765 61.549 62.300 0.023 0.000 0.877 75 V CB 2.125 33.966 31.823 0.030 0.000 0.996 75 V HN 0.008 nan 8.190 nan 0.000 0.425 76 T N 4.305 118.869 114.554 0.017 0.000 2.761 76 T HA 0.222 4.572 4.350 0.000 0.000 0.296 76 T C 0.804 175.499 174.700 -0.008 0.000 0.934 76 T CA -0.082 62.014 62.100 -0.007 0.000 1.091 76 T CB 0.696 69.539 68.868 -0.041 0.000 0.896 76 T HN 0.799 nan 8.240 nan 0.000 0.515 77 E N 1.532 121.728 120.200 -0.007 0.000 2.473 77 E HA 0.294 4.644 4.350 0.000 0.000 0.204 77 E C 1.679 178.246 176.600 -0.056 0.000 0.994 77 E CA 0.076 56.477 56.400 0.001 0.000 0.945 77 E CB 0.536 30.273 29.700 0.062 0.000 0.990 77 E HN 0.908 nan 8.360 nan 0.000 0.493 78 G N 1.423 110.164 108.800 -0.097 0.000 2.213 78 G HA2 -0.329 3.631 3.960 0.000 0.000 0.236 78 G HA3 -0.329 3.631 3.960 0.000 0.000 0.236 78 G C 1.180 175.949 174.900 -0.218 0.000 0.991 78 G CA 0.591 45.613 45.100 -0.130 0.000 0.629 78 G HN 0.362 nan 8.290 nan 0.000 0.517 79 S N -0.235 115.265 115.700 -0.333 0.000 2.556 79 S HA 0.445 4.915 4.470 0.000 0.000 0.216 79 S C 0.502 174.959 174.600 -0.238 0.000 0.970 79 S CA 0.636 58.469 58.200 -0.613 0.000 0.912 79 S CB 0.616 63.087 63.200 -1.216 0.000 0.790 79 S HN 0.495 nan 8.310 nan 0.000 0.504 80 E N 1.896 122.025 120.200 -0.118 0.000 2.349 80 E HA 0.490 4.840 4.350 0.000 0.000 0.265 80 E C -0.419 176.166 176.600 -0.025 0.000 1.064 80 E CA -0.077 56.320 56.400 -0.005 0.000 0.886 80 E CB 0.490 30.189 29.700 -0.001 0.000 1.036 80 E HN 0.379 nan 8.360 nan 0.000 0.413 81 Q N 1.437 121.308 119.800 0.119 0.000 2.292 81 Q HA 0.395 4.735 4.340 0.000 0.000 0.270 81 Q C -1.257 174.951 176.000 0.346 0.000 1.024 81 Q CA -0.638 55.235 55.803 0.116 0.000 0.768 81 Q CB 1.364 30.162 28.738 0.099 0.000 1.250 81 Q HN 0.356 nan 8.270 nan 0.000 0.447 82 F N 3.327 123.270 119.950 -0.012 0.000 2.411 82 F HA 0.557 5.084 4.527 -0.000 0.000 0.352 82 F C -0.030 175.759 175.800 -0.020 0.000 1.123 82 F CA -1.234 56.755 58.000 -0.019 0.000 1.044 82 F CB 0.755 39.741 39.000 -0.024 0.000 1.135 82 F HN 0.350 nan 8.300 nan 0.000 0.461 83 I N 2.587 123.235 120.570 0.130 0.000 2.534 83 I HA 0.248 4.418 4.170 0.000 0.000 0.288 83 I C -0.261 175.861 176.117 0.009 0.000 1.077 83 I CA -0.792 60.541 61.300 0.056 0.000 1.051 83 I CB 2.302 40.321 38.000 0.032 0.000 1.234 83 I HN 0.463 nan 8.210 nan 0.000 0.425 84 S N 3.388 119.087 115.700 -0.002 0.000 2.576 84 S HA 0.346 4.816 4.470 0.000 0.000 0.276 84 S C 0.259 174.833 174.600 -0.044 0.000 1.339 84 S CA -0.858 57.327 58.200 -0.025 0.000 1.039 84 S CB 1.086 64.275 63.200 -0.019 0.000 0.902 84 S HN 0.672 nan 8.310 nan 0.000 0.516 85 S N 1.384 117.053 115.700 -0.051 0.000 2.580 85 S HA 0.309 4.779 4.470 0.000 0.000 0.274 85 S C 0.967 175.529 174.600 -0.064 0.000 1.329 85 S CA -0.286 57.876 58.200 -0.064 0.000 1.036 85 S CB 0.994 64.162 63.200 -0.053 0.000 0.919 85 S HN 0.894 nan 8.310 nan 0.000 0.515 86 S N 1.975 117.623 115.700 -0.087 0.000 2.475 86 S HA 0.272 4.742 4.470 0.000 0.000 0.224 86 S C 0.513 175.097 174.600 -0.026 0.000 1.042 86 S CA -0.467 57.697 58.200 -0.060 0.000 0.935 86 S CB -0.177 62.973 63.200 -0.082 0.000 0.801 86 S HN 0.767 nan 8.310 nan 0.000 0.509 87 R N 0.423 120.904 120.500 -0.032 0.000 2.673 87 R HA 0.698 5.038 4.340 0.000 0.000 0.281 87 R C -2.004 174.353 176.300 0.094 0.000 0.991 87 R CA -0.588 55.544 56.100 0.054 0.000 0.896 87 R CB 2.435 32.799 30.300 0.107 0.000 1.201 87 R HN 0.045 nan 8.270 nan 0.000 0.457 88 V N 4.295 124.303 119.914 0.156 0.000 2.443 88 V HA 0.484 4.605 4.120 0.000 0.000 0.293 88 V C -0.442 175.862 176.094 0.351 0.000 1.021 88 V CA -0.615 61.811 62.300 0.211 0.000 0.848 88 V CB 1.805 33.667 31.823 0.065 0.000 0.998 88 V HN 0.616 nan 8.190 nan 0.000 0.424 89 I N 5.004 125.782 120.570 0.347 0.000 2.420 89 I HA 0.489 4.659 4.170 0.000 0.000 0.282 89 I C 0.392 176.723 176.117 0.356 0.000 1.019 89 I CA -0.444 61.060 61.300 0.341 0.000 1.130 89 I CB 1.383 39.588 38.000 0.341 0.000 1.262 89 I HN 0.468 nan 8.210 nan 0.000 0.454 90 R N 3.314 123.933 120.500 0.198 0.000 2.582 90 R HA 0.194 4.534 4.340 0.000 0.000 0.271 90 R C 0.396 176.696 176.300 0.001 0.000 1.078 90 R CA -0.622 55.513 56.100 0.058 0.000 1.127 90 R CB 0.497 30.733 30.300 -0.108 0.000 1.038 90 R HN 0.517 nan 8.270 nan 0.000 0.500 91 H N 4.584 123.433 119.070 -0.369 0.000 3.001 91 H HA -0.014 4.542 4.556 0.000 0.000 0.334 91 H C -1.482 173.648 175.328 -0.329 0.000 1.034 91 H CA -1.030 54.533 56.048 -0.809 0.000 1.420 91 H CB 1.237 30.488 29.762 -0.853 0.000 1.405 91 H HN 0.426 nan 8.280 nan 0.000 0.593 92 P HA -0.119 nan 4.420 nan 0.000 0.220 92 P C 0.352 177.635 177.300 -0.030 0.000 1.148 92 P CA 0.996 63.973 63.100 -0.205 0.000 0.803 92 P CB 0.496 32.071 31.700 -0.208 0.000 0.782 93 N N -1.275 117.512 118.700 0.146 0.000 2.276 93 N HA 0.002 4.742 4.740 0.000 0.000 0.212 93 N C 0.229 175.843 175.510 0.174 0.000 1.127 93 N CA -0.366 52.802 53.050 0.196 0.000 0.834 93 N CB -0.719 37.912 38.487 0.241 0.000 1.014 93 N HN 0.226 nan 8.380 nan 0.000 0.491 94 Y N 1.811 122.139 120.300 0.047 0.000 2.610 94 Y HA 0.075 4.625 4.550 0.000 0.000 0.332 94 Y C 0.301 176.204 175.900 0.004 0.000 1.201 94 Y CA -0.233 57.866 58.100 -0.002 0.000 1.465 94 Y CB 0.547 38.990 38.460 -0.027 0.000 1.283 94 Y HN -0.150 nan 8.280 nan 0.000 0.563 95 S N 4.093 119.350 115.700 -0.739 0.000 2.669 95 S HA 0.281 4.751 4.470 0.000 0.000 0.315 95 S C 0.640 174.689 174.600 -0.918 0.000 1.106 95 S CA -0.177 57.643 58.200 -0.634 0.000 1.107 95 S CB 0.234 63.284 63.200 -0.249 0.000 0.990 95 S HN 0.879 nan 8.310 nan 0.000 0.471 96 S N 4.586 119.805 115.700 -0.803 0.000 2.423 96 S HA -0.148 4.322 4.470 0.000 0.000 0.231 96 S C 1.560 176.053 174.600 -0.179 0.000 1.014 96 S CA 0.693 58.644 58.200 -0.415 0.000 0.965 96 S CB -0.743 62.404 63.200 -0.088 0.000 0.785 96 S HN 0.850 nan 8.310 nan 0.000 0.495 97 Y N 4.401 124.546 120.300 -0.258 0.000 2.128 97 Y HA -0.145 4.405 4.550 0.000 0.000 0.284 97 Y C 1.755 177.517 175.900 -0.231 0.000 1.154 97 Y CA 1.921 59.904 58.100 -0.195 0.000 1.149 97 Y CB -0.521 37.842 38.460 -0.162 0.000 0.976 97 Y HN 0.675 nan 8.280 nan 0.000 0.505 98 N N -1.192 117.355 118.700 -0.255 0.000 2.197 98 N HA 0.129 4.870 4.740 0.000 0.000 0.228 98 N C -0.409 174.858 175.510 -0.404 0.000 1.212 98 N CA 0.340 53.154 53.050 -0.393 0.000 0.883 98 N CB 0.448 38.802 38.487 -0.221 0.000 1.107 98 N HN 0.046 nan 8.380 nan 0.000 0.519 99 I N 0.660 121.041 120.570 -0.314 0.000 6.379 99 I HA -0.244 3.926 4.170 0.000 0.000 0.126 99 I C -0.627 175.495 176.117 0.008 0.000 1.821 99 I CA 0.705 61.924 61.300 -0.136 0.000 2.063 99 I CB -2.748 35.100 38.000 -0.253 0.000 3.472 99 I HN 0.468 nan 8.210 nan 0.000 0.177 100 D N 2.354 122.719 120.400 -0.058 0.000 2.225 100 D HA 0.325 4.965 4.640 0.000 0.000 0.249 100 D C 0.893 177.271 176.300 0.130 0.000 1.052 100 D CA 0.112 54.143 54.000 0.052 0.000 0.909 100 D CB 0.643 41.447 40.800 0.008 0.000 1.186 100 D HN 0.253 nan 8.370 nan 0.000 0.431 101 N N 2.350 121.148 118.700 0.164 0.000 2.714 101 N HA -0.226 4.514 4.740 0.000 0.000 0.253 101 N C -0.996 174.529 175.510 0.027 0.000 1.024 101 N CA 0.416 53.508 53.050 0.071 0.000 0.726 101 N CB -0.898 37.561 38.487 -0.047 0.000 0.908 101 N HN 0.481 nan 8.380 nan 0.000 0.542 102 D N 1.159 121.623 120.400 0.107 0.000 2.688 102 D HA 0.417 5.057 4.640 0.000 0.000 0.228 102 D C 0.025 176.256 176.300 -0.115 0.000 1.116 102 D CA 0.021 54.087 54.000 0.109 0.000 1.023 102 D CB -0.211 40.752 40.800 0.273 0.000 1.100 102 D HN 0.506 nan 8.370 nan 0.000 0.487 103 I N 1.362 121.765 120.570 -0.279 0.000 2.802 103 I HA 0.480 4.650 4.170 0.000 0.000 0.298 103 I C -1.586 174.441 176.117 -0.149 0.000 1.176 103 I CA -0.923 60.219 61.300 -0.263 0.000 1.025 103 I CB 1.841 39.520 38.000 -0.535 0.000 1.243 103 I HN 0.114 nan 8.210 nan 0.000 0.424 104 M N 7.044 126.664 119.600 0.035 0.000 2.520 104 M HA 0.539 5.019 4.480 0.000 0.000 0.280 104 M C -2.362 174.099 176.300 0.267 0.000 1.232 104 M CA -0.590 54.817 55.300 0.177 0.000 0.892 104 M CB 2.273 34.918 32.600 0.074 0.000 1.728 104 M HN 0.522 nan 8.290 nan 0.000 0.475 105 L N 3.969 125.402 121.223 0.349 0.000 2.334 105 L HA 0.676 5.016 4.340 0.000 0.000 0.276 105 L C -1.217 175.871 176.870 0.363 0.000 1.014 105 L CA -0.747 54.279 54.840 0.308 0.000 0.815 105 L CB 2.212 44.355 42.059 0.140 0.000 1.268 105 L HN 0.680 nan 8.230 nan 0.000 0.428 106 I N 2.999 123.788 120.570 0.366 0.000 2.447 106 I HA 0.335 4.505 4.170 0.000 0.000 0.287 106 I C -0.429 175.767 176.117 0.131 0.000 1.023 106 I CA -0.597 60.833 61.300 0.217 0.000 1.083 106 I CB 2.019 40.082 38.000 0.104 0.000 1.245 106 I HN 0.465 nan 8.210 nan 0.000 0.434 107 K N 6.822 127.119 120.400 -0.171 0.000 2.183 107 K HA 0.572 4.892 4.320 0.000 0.000 0.274 107 K C -0.912 175.464 176.600 -0.374 0.000 1.009 107 K CA -0.599 55.252 56.287 -0.728 0.000 0.888 107 K CB 1.113 32.951 32.500 -1.104 0.000 1.078 107 K HN 0.548 nan 8.250 nan 0.000 0.459 108 L N 3.230 124.239 121.223 -0.356 0.000 2.371 108 L HA 0.070 4.410 4.340 0.000 0.000 0.272 108 L C 1.662 178.418 176.870 -0.190 0.000 1.124 108 L CA -0.257 54.466 54.840 -0.195 0.000 0.816 108 L CB 1.483 43.460 42.059 -0.138 0.000 1.129 108 L HN 0.849 nan 8.230 nan 0.000 0.448 109 S N 1.439 117.067 115.700 -0.120 0.000 2.447 109 S HA -0.081 4.389 4.470 0.000 0.000 0.233 109 S C 0.376 174.923 174.600 -0.090 0.000 1.006 109 S CA 0.442 58.582 58.200 -0.099 0.000 0.957 109 S CB -0.258 62.904 63.200 -0.062 0.000 0.773 109 S HN 0.733 nan 8.310 nan 0.000 0.507 110 K N 0.415 120.768 120.400 -0.078 0.000 2.508 110 K HA 0.664 4.984 4.320 0.000 0.000 0.260 110 K C -3.490 173.072 176.600 -0.063 0.000 0.949 110 K CA -2.469 53.779 56.287 -0.064 0.000 0.834 110 K CB 1.100 33.578 32.500 -0.037 0.000 1.365 110 K HN -0.162 nan 8.250 nan 0.000 0.437 111 P HA 0.047 nan 4.420 nan 0.000 0.271 111 P C -0.622 176.671 177.300 -0.011 0.000 1.218 111 P CA -0.293 62.784 63.100 -0.038 0.000 0.780 111 P CB 0.954 32.637 31.700 -0.028 0.000 0.901 112 A N 2.695 125.518 122.820 0.006 0.000 2.407 112 A HA 0.342 4.662 4.320 0.000 0.000 0.248 112 A C 0.348 177.949 177.584 0.028 0.000 1.082 112 A CA 0.069 52.123 52.037 0.029 0.000 0.785 112 A CB -0.459 18.571 19.000 0.050 0.000 1.020 112 A HN 0.502 nan 8.150 nan 0.000 0.489 113 T N 3.260 117.833 114.554 0.032 0.000 2.728 113 T HA 0.424 4.774 4.350 0.000 0.000 0.296 113 T C 0.049 174.769 174.700 0.033 0.000 0.940 113 T CA 0.045 62.160 62.100 0.026 0.000 1.013 113 T CB -0.141 68.741 68.868 0.023 0.000 0.912 113 T HN 0.403 nan 8.240 nan 0.000 0.484 114 L N 5.314 126.552 121.223 0.025 0.000 2.331 114 L HA 0.478 4.819 4.340 0.000 0.000 0.278 114 L C 0.535 177.402 176.870 -0.005 0.000 1.106 114 L CA -0.540 54.314 54.840 0.023 0.000 0.824 114 L CB 0.252 42.326 42.059 0.025 0.000 1.142 114 L HN 0.764 nan 8.230 nan 0.000 0.443 115 N N -0.793 117.891 118.700 -0.027 0.000 3.588 115 N HA 0.141 4.881 4.740 0.000 0.000 0.340 115 N C 0.464 175.864 175.510 -0.185 0.000 1.609 115 N CA -0.169 52.818 53.050 -0.105 0.000 0.811 115 N CB 0.007 38.425 38.487 -0.115 0.000 2.184 115 N HN 0.344 nan 8.380 nan 0.000 0.577 116 T N -3.019 111.299 114.554 -0.393 0.000 2.881 116 T HA -0.091 4.259 4.350 0.000 0.000 0.270 116 T C 0.840 175.275 174.700 -0.442 0.000 1.068 116 T CA 1.435 63.255 62.100 -0.468 0.000 1.131 116 T CB -0.607 67.862 68.868 -0.664 0.000 0.871 116 T HN 0.476 nan 8.240 nan 0.000 0.479 117 Y N 0.669 120.886 120.300 -0.139 0.000 2.509 117 Y HA 0.508 5.058 4.550 0.001 0.000 0.270 117 Y C 0.859 176.761 175.900 0.004 0.000 1.103 117 Y CA -1.028 56.958 58.100 -0.189 0.000 1.278 117 Y CB 0.306 38.534 38.460 -0.386 0.000 1.087 117 Y HN 0.041 nan 8.280 nan 0.000 0.542 118 V N 2.204 122.192 119.914 0.123 0.000 2.409 118 V HA 0.447 4.567 4.120 0.000 0.000 0.290 118 V C -0.776 175.373 176.094 0.091 0.000 1.017 118 V CA -0.712 61.666 62.300 0.129 0.000 0.841 118 V CB 1.503 33.402 31.823 0.127 0.000 1.003 118 V HN 0.001 nan 8.190 nan 0.000 0.426 119 Q N 5.428 125.297 119.800 0.115 0.000 2.345 119 Q HA 0.516 4.856 4.340 0.000 0.000 0.275 119 Q C -2.819 173.270 176.000 0.148 0.000 1.063 119 Q CA -1.812 54.055 55.803 0.107 0.000 0.819 119 Q CB 3.614 32.411 28.738 0.098 0.000 1.356 119 Q HN 0.385 nan 8.270 nan 0.000 0.418 120 P HA 0.184 nan 4.420 nan 0.000 0.274 120 P C -0.509 176.856 177.300 0.107 0.000 1.237 120 P CA -0.377 62.800 63.100 0.127 0.000 0.793 120 P CB 1.176 32.933 31.700 0.096 0.000 0.977 121 V N 1.280 121.232 119.914 0.064 0.000 2.532 121 V HA 0.573 4.693 4.120 0.000 0.000 0.295 121 V C 0.025 176.104 176.094 -0.025 0.000 1.041 121 V CA -0.869 61.397 62.300 -0.058 0.000 0.926 121 V CB 1.160 32.795 31.823 -0.313 0.000 0.992 121 V HN 0.788 nan 8.190 nan 0.000 0.457 122 A N 6.663 129.466 122.820 -0.029 0.000 2.462 122 A HA 0.507 4.827 4.320 0.000 0.000 0.243 122 A C -0.033 177.546 177.584 -0.008 0.000 1.076 122 A CA -0.251 51.781 52.037 -0.010 0.000 0.773 122 A CB -0.033 18.962 19.000 -0.009 0.000 1.010 122 A HN 0.898 nan 8.150 nan 0.000 0.493 123 L N 3.249 124.477 121.223 0.009 0.000 2.464 123 L HA 0.273 4.613 4.340 0.000 0.000 0.264 123 L C -1.699 175.181 176.870 0.016 0.000 1.199 123 L CA -1.580 53.273 54.840 0.022 0.000 0.818 123 L CB 0.503 42.580 42.059 0.030 0.000 1.102 123 L HN 0.529 nan 8.230 nan 0.000 0.473 124 P HA 0.107 nan 4.420 nan 0.000 0.276 124 P C -0.493 176.809 177.300 0.004 0.000 1.230 124 P CA -0.380 62.725 63.100 0.007 0.000 0.776 124 P CB 0.769 32.474 31.700 0.008 0.000 0.888 128 c N 2.201 120.763 118.600 -0.063 0.000 2.644 128 c HA 0.744 5.315 4.570 0.000 0.000 0.417 128 c C 1.382 175.401 174.090 -0.119 0.000 1.304 128 c CA 0.309 56.580 56.329 -0.098 0.000 2.035 128 c CB -0.491 41.961 42.510 -0.098 0.000 2.673 128 c HN 1.050 nan 8.230 nan 0.000 0.602 129 A N 6.099 128.815 122.820 -0.173 0.000 2.363 129 A HA 0.635 4.955 4.320 0.000 0.000 0.270 129 A C -1.425 176.057 177.584 -0.171 0.000 1.121 129 A CA -0.746 51.193 52.037 -0.164 0.000 0.800 129 A CB -0.102 18.780 19.000 -0.196 0.000 1.052 129 A HN 0.808 nan 8.150 nan 0.000 0.493 133 G N 0.441 109.215 108.800 -0.043 0.000 2.234 133 G HA2 -0.089 3.871 3.960 0.000 0.000 0.235 133 G HA3 -0.089 3.871 3.960 0.000 0.000 0.235 133 G C 0.528 175.403 174.900 -0.042 0.000 0.997 133 G CA 0.610 45.688 45.100 -0.037 0.000 0.623 133 G HN 1.756 nan 8.290 nan 0.000 0.514 134 T N 2.044 116.564 114.554 -0.057 0.000 2.928 134 T HA 0.446 4.796 4.350 0.000 0.000 0.305 134 T C 0.433 175.104 174.700 -0.050 0.000 1.035 134 T CA 0.638 62.705 62.100 -0.055 0.000 1.145 134 T CB 1.220 70.040 68.868 -0.079 0.000 0.963 134 T HN 0.383 nan 8.240 nan 0.000 0.545 135 M N 3.782 123.364 119.600 -0.030 0.000 2.180 135 M HA 0.422 4.902 4.480 0.000 0.000 0.358 135 M C -0.950 175.340 176.300 -0.016 0.000 1.233 135 M CA -0.388 54.902 55.300 -0.016 0.000 1.114 135 M CB -0.253 32.354 32.600 0.011 0.000 1.594 135 M HN 0.746 nan 8.290 nan 0.000 0.467 136 c N 1.434 120.023 118.600 -0.019 0.000 3.108 136 c HA 0.864 5.434 4.570 0.000 0.000 0.321 136 c C -0.350 173.738 174.090 -0.003 0.000 1.357 136 c CA -0.748 55.569 56.329 -0.021 0.000 1.562 136 c CB 2.511 44.992 42.510 -0.047 0.000 2.003 136 c HN 0.829 nan 8.230 nan 0.000 0.460 137 T N 0.906 115.460 114.554 0.000 0.000 2.829 137 T HA 0.611 4.961 4.350 0.000 0.000 0.280 137 T C -0.832 173.856 174.700 -0.019 0.000 0.999 137 T CA -0.302 61.804 62.100 0.010 0.000 0.983 137 T CB 1.610 70.502 68.868 0.040 0.000 0.968 137 T HN 0.627 nan 8.240 nan 0.000 0.446 138 V N 2.974 122.865 119.914 -0.039 0.000 2.715 138 V HA 0.921 5.041 4.120 0.000 0.000 0.310 138 V C -0.824 175.227 176.094 -0.072 0.000 1.054 138 V CA -0.356 61.920 62.300 -0.041 0.000 0.928 138 V CB 2.023 33.822 31.823 -0.040 0.000 1.007 138 V HN 1.132 nan 8.190 nan 0.000 0.437 139 S N 3.400 119.049 115.700 -0.085 0.000 2.579 139 S HA 1.032 5.503 4.470 0.000 0.000 0.272 139 S C -0.385 174.078 174.600 -0.228 0.000 1.141 139 S CA -0.174 57.907 58.200 -0.198 0.000 0.843 139 S CB 1.704 64.762 63.200 -0.237 0.000 1.122 139 S HN 1.985 nan 8.310 nan 0.000 0.468 140 G N -0.405 108.163 108.800 -0.388 0.000 2.322 140 G HA2 0.404 4.364 3.960 0.000 0.000 0.295 140 G HA3 0.404 4.364 3.960 0.000 0.000 0.295 140 G C -1.539 173.069 174.900 -0.486 0.000 1.369 140 G CA -0.781 44.089 45.100 -0.384 0.000 0.821 140 G HN 0.641 nan 8.290 nan 0.000 0.536 141 W N 1.226 122.446 121.300 -0.134 0.000 3.067 141 W HA 0.421 5.082 4.660 0.001 0.000 0.417 141 W C 0.943 177.376 176.519 -0.144 0.000 1.029 141 W CA -0.138 57.053 57.345 -0.257 0.000 1.992 141 W CB 0.858 29.949 29.460 -0.614 0.000 1.122 141 W HN 0.796 nan 8.180 nan 0.000 0.681 142 G N 1.169 110.046 108.800 0.129 0.000 2.563 142 G HA2 0.056 4.016 3.960 0.000 0.000 0.283 142 G HA3 0.056 4.016 3.960 0.000 0.000 0.283 142 G C 0.223 175.175 174.900 0.086 0.000 1.309 142 G CA -0.604 44.585 45.100 0.150 0.000 1.022 142 G HN -0.120 nan 8.290 nan 0.000 0.501 143 N N 0.067 118.818 118.700 0.085 0.000 2.357 143 N HA 0.002 4.742 4.740 0.000 0.000 0.257 143 N C 1.444 176.978 175.510 0.040 0.000 1.250 143 N CA 0.834 53.919 53.050 0.058 0.000 0.862 143 N CB 1.165 39.687 38.487 0.058 0.000 1.066 143 N HN 0.609 nan 8.380 nan 0.000 0.468 144 T N -1.127 113.444 114.554 0.028 0.000 3.022 144 T HA 0.202 4.552 4.350 0.000 0.000 0.250 144 T C 0.897 175.610 174.700 0.021 0.000 1.060 144 T CA -0.223 61.887 62.100 0.017 0.000 1.013 144 T CB 0.146 69.019 68.868 0.008 0.000 0.982 144 T HN 0.515 nan 8.240 nan 0.000 0.508 148 S N 2.579 118.286 115.700 0.012 0.000 2.481 148 S HA -0.000 4.470 4.470 0.000 0.000 0.231 148 S C 1.498 176.105 174.600 0.012 0.000 0.996 148 S CA 1.300 59.506 58.200 0.011 0.000 0.942 148 S CB -0.145 63.061 63.200 0.009 0.000 0.768 148 S HN 0.770 nan 8.310 nan 0.000 0.520 149 T N 1.663 116.226 114.554 0.014 0.000 3.010 149 T HA 0.332 4.682 4.350 0.000 0.000 0.252 149 T C 0.752 175.463 174.700 0.018 0.000 1.047 149 T CA 0.596 62.706 62.100 0.016 0.000 1.140 149 T CB 0.013 68.890 68.868 0.016 0.000 0.885 149 T HN 0.382 nan 8.240 nan 0.000 0.464 150 A N 2.084 124.915 122.820 0.017 0.000 2.276 150 A HA 0.479 4.799 4.320 0.000 0.000 0.300 150 A C -0.592 176.999 177.584 0.012 0.000 1.235 150 A CA -0.579 51.467 52.037 0.015 0.000 0.867 150 A CB 0.290 19.296 19.000 0.011 0.000 1.137 150 A HN 0.150 nan 8.150 nan 0.000 0.527 151 D N 2.460 122.868 120.400 0.013 0.000 2.316 151 D HA 0.199 4.839 4.640 0.000 0.000 0.245 151 D C 1.407 177.716 176.300 0.014 0.000 1.171 151 D CA 0.486 54.495 54.000 0.015 0.000 0.856 151 D CB 1.059 41.870 40.800 0.019 0.000 1.090 151 D HN 0.443 nan 8.370 nan 0.000 0.476 152 S N 3.256 118.969 115.700 0.023 0.000 2.507 152 S HA -0.110 4.360 4.470 0.000 0.000 0.235 152 S C 1.200 175.866 174.600 0.110 0.000 0.988 152 S CA 0.224 58.450 58.200 0.042 0.000 0.944 152 S CB -0.077 63.151 63.200 0.046 0.000 0.762 152 S HN 0.436 nan 8.310 nan 0.000 0.526 153 N N 1.630 120.374 118.700 0.072 0.000 2.494 153 N HA 0.098 4.839 4.740 0.000 0.000 0.182 153 N C -0.056 175.536 175.510 0.136 0.000 1.076 153 N CA 0.635 53.726 53.050 0.068 0.000 0.908 153 N CB 0.016 38.498 38.487 -0.008 0.000 0.967 153 N HN 0.599 nan 8.380 nan 0.000 0.449 154 K N 0.879 121.316 120.400 0.062 0.000 2.159 154 K HA 0.223 4.543 4.320 0.000 0.000 0.266 154 K C -0.496 175.978 176.600 -0.210 0.000 0.975 154 K CA -0.955 55.263 56.287 -0.115 0.000 0.865 154 K CB 2.050 34.489 32.500 -0.101 0.000 1.087 154 K HN -0.131 nan 8.250 nan 0.000 0.446 155 L N 3.630 124.567 121.223 -0.475 0.000 2.584 155 L HA -0.071 4.269 4.340 0.000 0.000 0.272 155 L C -0.283 176.315 176.870 -0.452 0.000 1.195 155 L CA 0.952 55.340 54.840 -0.754 0.000 0.920 155 L CB 0.197 41.815 42.059 -0.735 0.000 1.173 155 L HN 0.452 nan 8.230 nan 0.000 0.489 156 Q N 4.234 123.761 119.800 -0.455 0.000 2.222 156 Q HA 0.402 4.742 4.340 0.000 0.000 0.252 156 Q C -0.861 174.898 176.000 -0.402 0.000 0.926 156 Q CA -0.332 55.266 55.803 -0.342 0.000 0.899 156 Q CB 1.860 30.449 28.738 -0.247 0.000 1.250 156 Q HN 0.701 nan 8.270 nan 0.000 0.441 157 c N 1.946 120.214 118.600 -0.554 0.000 2.634 157 c HA 0.789 5.359 4.570 0.000 0.000 0.313 157 c C -0.885 172.784 174.090 -0.702 0.000 1.198 157 c CA -0.604 55.357 56.329 -0.614 0.000 1.605 157 c CB 1.565 43.641 42.510 -0.722 0.000 2.196 157 c HN 0.760 nan 8.230 nan 0.000 0.486 158 L N 3.789 124.822 121.223 -0.316 0.000 2.526 158 L HA 0.545 4.885 4.340 0.000 0.000 0.263 158 L C -1.374 175.526 176.870 0.050 0.000 0.943 158 L CA -0.070 54.717 54.840 -0.088 0.000 0.859 158 L CB 1.571 43.614 42.059 -0.027 0.000 1.313 158 L HN 0.612 nan 8.230 nan 0.000 0.406 159 N N 5.501 124.302 118.700 0.168 0.000 2.426 159 N HA 0.686 5.426 4.740 0.000 0.000 0.275 159 N C -0.979 174.649 175.510 0.197 0.000 1.019 159 N CA -0.079 53.066 53.050 0.158 0.000 0.941 159 N CB 1.345 39.941 38.487 0.181 0.000 1.123 159 N HN 0.678 nan 8.380 nan 0.000 0.486 160 I N -0.788 119.824 120.570 0.071 0.000 2.619 160 I HA 0.656 4.827 4.170 0.000 0.000 0.292 160 I C -2.830 173.207 176.117 -0.134 0.000 1.100 160 I CA -2.385 58.875 61.300 -0.068 0.000 1.043 160 I CB 3.111 41.053 38.000 -0.098 0.000 1.239 160 I HN 0.185 nan 8.210 nan 0.000 0.420 161 P HA 0.426 nan 4.420 nan 0.000 0.286 161 P C -0.518 176.710 177.300 -0.120 0.000 1.261 161 P CA -0.359 62.649 63.100 -0.154 0.000 0.821 161 P CB 1.850 33.455 31.700 -0.158 0.000 1.013 162 I N 2.640 123.175 120.570 -0.058 0.000 2.556 162 I HA 0.090 4.260 4.170 0.000 0.000 0.284 162 I C 0.925 177.040 176.117 -0.002 0.000 1.114 162 I CA -0.242 61.065 61.300 0.012 0.000 1.418 162 I CB 0.113 38.060 38.000 -0.089 0.000 1.394 162 I HN 0.124 nan 8.210 nan 0.000 0.552 163 L N 5.305 126.555 121.223 0.046 0.000 2.399 163 L HA 0.316 4.657 4.340 0.000 0.000 0.265 163 L C 0.752 177.649 176.870 0.046 0.000 1.089 163 L CA -0.589 54.262 54.840 0.018 0.000 0.802 163 L CB 1.291 43.353 42.059 0.006 0.000 1.180 163 L HN 0.686 nan 8.230 nan 0.000 0.454 164 S N -0.109 115.608 115.700 0.028 0.000 2.584 164 S HA -0.048 4.422 4.470 0.000 0.000 0.270 164 S C 0.812 175.463 174.600 0.084 0.000 1.346 164 S CA -0.239 57.995 58.200 0.057 0.000 1.018 164 S CB 0.391 63.615 63.200 0.041 0.000 0.899 164 S HN 0.586 nan 8.310 nan 0.000 0.542 165 Y N 2.433 122.751 120.300 0.030 0.000 2.207 165 Y HA -0.166 4.384 4.550 0.000 0.000 0.287 165 Y C 2.508 178.429 175.900 0.035 0.000 1.156 165 Y CA 2.103 60.229 58.100 0.044 0.000 1.182 165 Y CB -0.847 37.635 38.460 0.037 0.000 0.979 165 Y HN 0.855 nan 8.280 nan 0.000 0.521 166 S N -0.400 115.308 115.700 0.014 0.000 2.359 166 S HA -0.220 4.251 4.470 0.000 0.000 0.224 166 S C 1.682 176.206 174.600 -0.126 0.000 1.035 166 S CA 1.492 59.661 58.200 -0.052 0.000 1.018 166 S CB -0.614 62.606 63.200 0.033 0.000 0.876 166 S HN 0.490 nan 8.310 nan 0.000 0.448 167 D N 0.795 121.142 120.400 -0.088 0.000 2.117 167 D HA -0.046 4.594 4.640 0.000 0.000 0.198 167 D C 2.180 178.399 176.300 -0.135 0.000 0.982 167 D CA 1.000 54.944 54.000 -0.092 0.000 0.828 167 D CB -0.733 40.033 40.800 -0.057 0.000 0.967 167 D HN 0.483 nan 8.370 nan 0.000 0.464 168 c N 1.174 119.685 118.600 -0.150 0.000 2.453 168 c HA -0.075 4.495 4.570 0.000 0.000 0.277 168 c C 2.389 176.367 174.090 -0.186 0.000 1.262 168 c CA 0.888 57.136 56.329 -0.135 0.000 1.718 168 c CB -1.200 41.255 42.510 -0.092 0.000 2.031 168 c HN 0.337 nan 8.230 nan 0.000 0.480 169 N N 0.391 118.850 118.700 -0.402 0.000 2.270 169 N HA -0.145 4.595 4.740 0.000 0.000 0.181 169 N C 1.712 177.123 175.510 -0.164 0.000 1.016 169 N CA 1.018 53.869 53.050 -0.333 0.000 0.870 169 N CB -0.755 37.371 38.487 -0.602 0.000 0.979 169 N HN 0.690 nan 8.380 nan 0.000 0.431 170 N N 0.379 118.979 118.700 -0.166 0.000 2.166 170 N HA -0.085 4.656 4.740 0.000 0.000 0.186 170 N C 1.241 176.658 175.510 -0.154 0.000 1.019 170 N CA 1.157 54.137 53.050 -0.118 0.000 0.856 170 N CB 0.080 38.507 38.487 -0.100 0.000 0.993 170 N HN 0.150 nan 8.380 nan 0.000 0.426 171 S N -0.656 114.901 115.700 -0.238 0.000 2.406 171 S HA -0.065 4.405 4.470 0.000 0.000 0.228 171 S C -0.092 174.159 174.600 -0.581 0.000 1.020 171 S CA 0.875 58.800 58.200 -0.458 0.000 0.965 171 S CB -0.062 62.747 63.200 -0.653 0.000 0.798 171 S HN 0.386 nan 8.310 nan 0.000 0.488 172 Y N 0.787 121.005 120.300 -0.137 0.000 2.662 172 Y HA 0.397 4.947 4.550 0.000 0.000 0.358 172 Y C -3.007 172.879 175.900 -0.024 0.000 1.041 172 Y CA -3.183 54.857 58.100 -0.100 0.000 1.184 172 Y CB 0.247 38.655 38.460 -0.087 0.000 1.114 172 Y HN -0.011 nan 8.280 nan 0.000 0.650 173 P HA 0.058 nan 4.420 nan 0.000 0.258 173 P C 0.951 178.311 177.300 0.099 0.000 1.187 173 P CA 1.466 64.608 63.100 0.070 0.000 0.767 173 P CB 0.536 32.266 31.700 0.051 0.000 0.770 174 G N 3.445 112.302 108.800 0.095 0.000 2.168 174 G HA2 -0.323 3.637 3.960 0.000 0.000 0.257 174 G HA3 -0.323 3.637 3.960 0.000 0.000 0.257 174 G C 0.633 175.604 174.900 0.119 0.000 0.997 174 G CA 0.344 45.509 45.100 0.109 0.000 0.708 174 G HN 0.505 nan 8.290 nan 0.000 0.520 175 M N -0.541 119.147 119.600 0.147 0.000 2.333 175 M HA 0.347 4.828 4.480 0.000 0.000 0.257 175 M C 0.214 176.633 176.300 0.199 0.000 1.078 175 M CA 0.211 55.596 55.300 0.142 0.000 1.005 175 M CB 0.580 33.279 32.600 0.166 0.000 1.444 175 M HN 0.049 nan 8.290 nan 0.000 0.496 176 I N 1.886 122.584 120.570 0.213 0.000 2.312 176 I HA 0.213 4.384 4.170 0.000 0.000 0.290 176 I C 0.885 177.165 176.117 0.272 0.000 1.008 176 I CA -0.079 61.370 61.300 0.248 0.000 1.226 176 I CB 0.713 38.823 38.000 0.184 0.000 1.371 176 I HN 0.163 nan 8.210 nan 0.000 0.468 177 T N 1.782 116.473 114.554 0.229 0.000 2.880 177 T HA 0.246 4.596 4.350 0.000 0.000 0.279 177 T C 0.956 175.758 174.700 0.169 0.000 0.990 177 T CA -0.507 61.698 62.100 0.174 0.000 0.938 177 T CB 1.055 69.999 68.868 0.127 0.000 1.206 177 T HN 0.564 nan 8.240 nan 0.000 0.573 178 N N -0.646 118.107 118.700 0.089 0.000 2.459 178 N HA 0.056 4.796 4.740 0.000 0.000 0.181 178 N C 1.568 177.114 175.510 0.060 0.000 1.046 178 N CA 0.427 53.503 53.050 0.043 0.000 0.904 178 N CB -0.278 38.193 38.487 -0.027 0.000 0.964 178 N HN 0.717 nan 8.380 nan 0.000 0.444 179 A N 0.020 122.901 122.820 0.103 0.000 2.337 179 A HA 0.273 4.593 4.320 0.000 0.000 0.227 179 A C 0.149 177.895 177.584 0.270 0.000 1.259 179 A CA 0.047 52.184 52.037 0.168 0.000 0.870 179 A CB 0.002 19.155 19.000 0.256 0.000 0.927 179 A HN 0.224 nan 8.150 nan 0.000 0.497 180 M N -0.374 119.378 119.600 0.253 0.000 2.518 180 M HA 0.657 5.137 4.480 0.000 0.000 0.300 180 M C -1.033 175.459 176.300 0.320 0.000 1.175 180 M CA -0.738 54.705 55.300 0.238 0.000 0.890 180 M CB 2.431 35.150 32.600 0.199 0.000 1.710 180 M HN 0.352 nan 8.290 nan 0.000 0.453 181 F N -0.868 119.152 119.950 0.116 0.000 2.626 181 F HA 0.834 5.361 4.527 0.000 0.000 0.311 181 F C -1.453 174.399 175.800 0.087 0.000 1.088 181 F CA -1.252 56.810 58.000 0.103 0.000 0.949 181 F CB 0.829 39.888 39.000 0.098 0.000 1.322 181 F HN 0.473 nan 8.300 nan 0.000 0.461 182 c N 2.168 120.891 118.600 0.205 0.000 2.358 182 c HA 0.913 5.483 4.570 0.000 0.000 0.342 182 c C 0.066 174.293 174.090 0.229 0.000 1.234 182 c CA -0.112 56.271 56.329 0.090 0.000 1.969 182 c CB 0.448 42.978 42.510 0.034 0.000 2.346 182 c HN 1.030 nan 8.230 nan 0.000 0.525 183 A N 2.746 125.683 122.820 0.194 0.000 2.530 183 A HA 0.637 4.958 4.320 0.000 0.000 0.279 183 A C -1.485 176.115 177.584 0.027 0.000 1.109 183 A CA -0.337 51.752 52.037 0.087 0.000 0.763 183 A CB 0.273 19.238 19.000 -0.058 0.000 1.257 183 A HN 0.790 nan 8.150 nan 0.000 0.424 184 Y N 2.662 122.978 120.300 0.026 0.000 2.353 184 Y HA 0.332 4.882 4.550 0.000 0.000 0.340 184 Y C 1.231 177.130 175.900 -0.002 0.000 0.972 184 Y CA -0.540 57.567 58.100 0.013 0.000 1.157 184 Y CB 1.410 39.879 38.460 0.015 0.000 1.157 184 Y HN 0.646 nan 8.280 nan 0.000 0.495 185 L N 1.857 123.134 121.223 0.090 0.000 2.353 185 L HA -0.163 4.177 4.340 0.000 0.000 0.220 185 L C 1.147 178.043 176.870 0.043 0.000 1.133 185 L CA 1.148 56.007 54.840 0.031 0.000 0.798 185 L CB -0.109 41.948 42.059 -0.004 0.000 0.922 185 L HN 0.685 nan 8.230 nan 0.000 0.445 186 E N 0.180 120.430 120.200 0.083 0.000 2.358 186 E HA 0.143 4.493 4.350 0.000 0.000 0.195 186 E C 0.899 177.528 176.600 0.048 0.000 1.010 186 E CA 0.554 56.986 56.400 0.053 0.000 0.856 186 E CB -0.008 29.720 29.700 0.047 0.000 0.795 186 E HN 0.338 nan 8.360 nan 0.000 0.504 187 G N 1.630 110.478 108.800 0.080 0.000 3.439 187 G HA2 -0.217 3.743 3.960 0.000 0.000 0.684 187 G HA3 -0.217 3.743 3.960 0.000 0.000 0.684 187 G C -0.928 174.003 174.900 0.052 0.000 1.005 187 G CA -0.437 44.703 45.100 0.068 0.000 0.837 187 G HN 0.135 nan 8.290 nan 0.000 0.470 188 K N 0.464 120.901 120.400 0.063 0.000 6.999 188 K HA -0.018 4.302 4.320 0.000 0.000 0.712 188 K C -0.362 176.347 176.600 0.180 0.000 2.465 188 K CA 1.628 57.977 56.287 0.103 0.000 1.780 188 K CB -0.109 32.433 32.500 0.070 0.000 1.897 188 K HN 1.084 nan 8.250 nan 0.000 0.299 189 D N -0.079 120.398 120.400 0.128 0.000 2.710 189 D HA 0.295 4.935 4.640 0.000 0.000 0.276 189 D C -0.925 175.434 176.300 0.099 0.000 1.267 189 D CA 0.168 54.244 54.000 0.126 0.000 0.772 189 D CB 1.278 42.138 40.800 0.099 0.000 1.299 189 D HN 0.328 nan 8.370 nan 0.000 0.421 190 S N -0.356 115.412 115.700 0.113 0.000 2.686 190 S HA 0.789 5.259 4.470 0.000 0.000 0.270 190 S C 0.095 174.729 174.600 0.056 0.000 1.194 190 S CA -0.392 57.860 58.200 0.088 0.000 0.990 190 S CB 1.435 64.718 63.200 0.138 0.000 1.029 190 S HN 0.764 nan 8.310 nan 0.000 0.560 191 c N -0.764 117.871 118.600 0.059 0.000 3.284 191 c HA 0.492 5.062 4.570 0.000 0.000 0.348 191 c C -1.559 172.582 174.090 0.085 0.000 1.448 191 c CA -0.510 55.856 56.329 0.062 0.000 1.223 191 c CB 0.618 43.163 42.510 0.059 0.000 1.588 191 c HN 0.996 nan 8.230 nan 0.000 0.451 192 Q N 0.827 120.682 119.800 0.092 0.000 2.263 192 Q HA 0.426 4.766 4.340 0.000 0.000 0.289 192 Q C 0.976 177.067 176.000 0.152 0.000 1.061 192 Q CA 2.137 58.012 55.803 0.119 0.000 0.927 192 Q CB 0.218 29.020 28.738 0.106 0.000 1.154 192 Q HN 1.619 nan 8.270 nan 0.000 0.378 193 G N 2.664 111.579 108.800 0.192 0.000 2.218 193 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 193 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 193 G C 0.426 175.503 174.900 0.295 0.000 0.994 193 G CA 0.105 45.367 45.100 0.269 0.000 0.637 193 G HN 0.614 nan 8.290 nan 0.000 0.505 194 D N 0.841 121.356 120.400 0.193 0.000 2.367 194 D HA 0.214 4.854 4.640 0.000 0.000 0.207 194 D C 1.314 177.693 176.300 0.132 0.000 1.034 194 D CA 0.558 54.653 54.000 0.159 0.000 0.861 194 D CB 0.227 41.091 40.800 0.107 0.000 0.943 194 D HN 0.310 nan 8.370 nan 0.000 0.515 195 S N -0.401 115.383 115.700 0.140 0.000 2.573 195 S HA 0.240 4.710 4.470 0.000 0.000 0.297 195 S C 1.556 176.174 174.600 0.031 0.000 1.280 195 S CA 1.043 59.326 58.200 0.139 0.000 1.061 195 S CB 0.721 64.093 63.200 0.286 0.000 0.812 195 S HN 0.507 nan 8.310 nan 0.000 0.500 196 G N 2.351 111.160 108.800 0.015 0.000 2.241 196 G HA2 -0.200 3.760 3.960 0.000 0.000 0.244 196 G HA3 -0.200 3.760 3.960 0.000 0.000 0.244 196 G C 0.460 175.389 174.900 0.048 0.000 0.998 196 G CA 0.067 45.157 45.100 -0.018 0.000 0.621 196 G HN 1.140 nan 8.290 nan 0.000 0.519 197 G N 0.991 109.841 108.800 0.082 0.000 2.651 197 G HA2 0.585 4.545 3.960 0.000 0.000 0.260 197 G HA3 0.585 4.545 3.960 0.000 0.000 0.260 197 G C -1.908 173.063 174.900 0.119 0.000 1.216 197 G CA -0.196 44.963 45.100 0.100 0.000 0.913 197 G HN 0.375 nan 8.290 nan 0.000 0.535 198 P HA 0.289 nan 4.420 nan 0.000 0.279 198 P C -0.781 176.563 177.300 0.075 0.000 1.239 198 P CA -0.319 62.855 63.100 0.123 0.000 0.789 198 P CB 1.787 33.606 31.700 0.198 0.000 0.933 199 V N 4.168 124.109 119.914 0.045 0.000 2.350 199 V HA 0.208 4.328 4.120 0.000 0.000 0.285 199 V C 0.262 176.360 176.094 0.006 0.000 1.014 199 V CA -0.651 61.633 62.300 -0.026 0.000 0.831 199 V CB 1.789 33.539 31.823 -0.121 0.000 1.000 199 V HN 0.279 nan 8.190 nan 0.000 0.433 200 V N 4.192 124.101 119.914 -0.008 0.000 2.435 200 V HA 0.484 4.604 4.120 0.000 0.000 0.290 200 V C -0.228 175.852 176.094 -0.022 0.000 1.030 200 V CA -0.340 61.941 62.300 -0.030 0.000 0.881 200 V CB 1.671 33.463 31.823 -0.051 0.000 0.983 200 V HN 0.972 nan 8.190 nan 0.000 0.445 201 c N 4.599 123.180 118.600 -0.031 0.000 2.381 201 c HA 0.469 5.039 4.570 0.000 0.000 0.328 201 c C 0.545 174.617 174.090 -0.030 0.000 1.190 201 c CA -1.177 55.132 56.329 -0.033 0.000 1.369 201 c CB 0.493 42.971 42.510 -0.054 0.000 2.029 201 c HN 0.974 nan 8.230 nan 0.000 0.448 202 N N 1.861 120.550 118.700 -0.018 0.000 2.727 202 N HA -0.201 4.539 4.740 0.000 0.000 0.249 202 N C 1.025 176.526 175.510 -0.015 0.000 1.048 202 N CA 1.802 54.844 53.050 -0.013 0.000 0.714 202 N CB -1.101 37.375 38.487 -0.018 0.000 0.959 202 N HN 1.672 nan 8.380 nan 0.000 0.544 203 G N -1.259 107.531 108.800 -0.017 0.000 2.143 203 G HA2 -0.298 3.662 3.960 0.000 0.000 0.249 203 G HA3 -0.298 3.662 3.960 0.000 0.000 0.249 203 G C -0.056 174.819 174.900 -0.042 0.000 0.981 203 G CA 0.825 45.912 45.100 -0.023 0.000 0.665 203 G HN 0.597 nan 8.290 nan 0.000 0.528 210 Q N 2.309 122.142 119.800 0.055 0.000 2.391 210 Q HA 0.489 4.829 4.340 0.000 0.000 0.211 210 Q C 0.595 176.759 176.000 0.274 0.000 0.908 210 Q CA 0.846 56.697 55.803 0.079 0.000 0.920 210 Q CB 1.651 30.365 28.738 -0.040 0.000 1.056 210 Q HN 0.768 nan 8.270 nan 0.000 0.523 211 G N -0.367 108.615 108.800 0.303 0.000 2.690 211 G HA2 0.532 4.493 3.960 0.000 0.000 0.291 211 G HA3 0.532 4.493 3.960 0.000 0.000 0.291 211 G C -1.565 173.468 174.900 0.222 0.000 1.403 211 G CA -0.344 44.984 45.100 0.380 0.000 0.864 211 G HN -0.077 nan 8.290 nan 0.000 0.480 212 V N 0.667 120.718 119.914 0.228 0.000 2.588 212 V HA 0.371 4.491 4.120 0.000 0.000 0.304 212 V C 0.293 176.529 176.094 0.237 0.000 1.042 212 V CA -0.740 61.672 62.300 0.187 0.000 0.877 212 V CB 1.725 33.620 31.823 0.120 0.000 0.996 212 V HN 0.661 nan 8.190 nan 0.000 0.425 213 V N 3.930 123.992 119.914 0.245 0.000 2.617 213 V HA 0.141 4.261 4.120 0.000 0.000 0.304 213 V C 1.023 177.140 176.094 0.039 0.000 1.040 213 V CA 1.376 63.758 62.300 0.135 0.000 1.149 213 V CB 0.857 32.774 31.823 0.156 0.000 0.914 213 V HN 1.092 nan 8.190 nan 0.000 0.487 214 S N 4.451 120.067 115.700 -0.140 0.000 3.829 214 S HA 0.360 4.830 4.470 0.000 0.000 0.201 214 S C -0.255 174.393 174.600 0.079 0.000 1.005 214 S CA -0.018 58.246 58.200 0.107 0.000 0.935 214 S CB 0.599 63.862 63.200 0.105 0.000 1.181 214 S HN 0.877 nan 8.310 nan 0.000 0.622 215 W N 0.489 121.626 121.300 -0.270 0.000 2.988 215 W HA 0.688 5.348 4.660 0.000 0.000 0.355 215 W C -0.445 175.912 176.519 -0.270 0.000 1.233 215 W CA -0.530 56.667 57.345 -0.246 0.000 1.176 215 W CB 0.423 29.739 29.460 -0.240 0.000 1.477 215 W HN 0.622 nan 8.180 nan 0.000 0.582 216 G N -0.118 108.737 108.800 0.093 0.000 2.495 216 G HA2 0.524 4.484 3.960 0.000 0.000 0.294 216 G HA3 0.524 4.484 3.960 0.000 0.000 0.294 216 G C -2.478 172.676 174.900 0.423 0.000 1.397 216 G CA -0.777 44.310 45.100 -0.023 0.000 0.790 216 G HN 0.420 nan 8.290 nan 0.000 0.486 220 c N 0.813 119.466 118.600 0.088 0.000 3.327 220 c HA 0.781 5.351 4.570 0.000 0.000 0.192 220 c C -0.369 173.761 174.090 0.066 0.000 1.603 220 c CA -0.561 55.812 56.329 0.073 0.000 1.222 220 c CB -1.064 41.482 42.510 0.061 0.000 1.981 220 c HN 0.662 nan 8.230 nan 0.000 0.563 221 E N 0.392 120.628 120.200 0.060 0.000 2.790 221 E HA 0.088 4.438 4.350 0.000 0.000 0.298 221 E C -3.046 173.572 176.600 0.032 0.000 1.166 221 E CA -0.973 55.457 56.400 0.049 0.000 0.924 221 E CB 0.894 30.634 29.700 0.066 0.000 1.144 221 E HN 0.011 nan 8.360 nan 0.000 0.455 222 P HA 0.060 nan 4.420 nan 0.000 0.264 222 P C 0.727 178.012 177.300 -0.026 0.000 1.193 222 P CA 1.339 64.442 63.100 0.005 0.000 0.763 222 P CB 0.354 32.057 31.700 0.006 0.000 0.810 223 G N 2.764 111.532 108.800 -0.053 0.000 2.162 223 G HA2 -0.292 3.668 3.960 0.000 0.000 0.260 223 G HA3 -0.292 3.668 3.960 0.000 0.000 0.260 223 G C 0.123 174.880 174.900 -0.238 0.000 0.976 223 G CA -0.082 44.944 45.100 -0.124 0.000 0.655 223 G HN 0.640 nan 8.290 nan 0.000 0.533 224 N N 1.499 120.096 118.700 -0.172 0.000 2.813 224 N HA 0.361 5.101 4.740 0.000 0.000 0.282 224 N C -2.591 172.888 175.510 -0.052 0.000 1.748 224 N CA -1.249 51.667 53.050 -0.223 0.000 0.860 224 N CB 1.968 40.451 38.487 -0.007 0.000 1.204 224 N HN 0.256 nan 8.380 nan 0.000 0.490 225 P HA 0.103 nan 4.420 nan 0.000 0.273 225 P C 0.456 177.748 177.300 -0.014 0.000 1.250 225 P CA -0.062 63.038 63.100 0.000 0.000 0.793 225 P CB 0.722 32.411 31.700 -0.018 0.000 1.011 226 G N -0.262 108.511 108.800 -0.045 0.000 2.483 226 G HA2 0.411 4.371 3.960 0.000 0.000 0.248 226 G HA3 0.411 4.371 3.960 0.000 0.000 0.248 226 G C -0.562 173.992 174.900 -0.576 0.000 1.248 226 G CA -0.375 44.538 45.100 -0.311 0.000 0.838 226 G HN 0.341 nan 8.290 nan 0.000 0.566 227 V N 1.889 121.172 119.914 -1.052 0.000 2.483 227 V HA 0.474 4.594 4.120 0.000 0.000 0.295 227 V C -0.914 174.444 176.094 -1.226 0.000 1.035 227 V CA -0.582 61.041 62.300 -1.129 0.000 0.896 227 V CB 1.081 31.813 31.823 -1.820 0.000 0.986 227 V HN 0.637 nan 8.190 nan 0.000 0.447 228 Y N 1.525 121.428 120.300 -0.662 0.000 2.462 228 Y HA 0.708 5.258 4.550 0.000 0.000 0.346 228 Y C 0.470 176.139 175.900 -0.385 0.000 0.976 228 Y CA -0.796 56.941 58.100 -0.604 0.000 1.044 228 Y CB 1.863 39.673 38.460 -1.083 0.000 1.230 228 Y HN 0.728 nan 8.280 nan 0.000 0.455 229 A N 2.913 125.753 122.820 0.034 0.000 2.440 229 A HA 0.234 4.555 4.320 0.000 0.000 0.251 229 A C 0.017 177.816 177.584 0.359 0.000 1.089 229 A CA -0.556 51.600 52.037 0.198 0.000 0.779 229 A CB 0.119 19.216 19.000 0.161 0.000 1.022 229 A HN 0.706 nan 8.150 nan 0.000 0.492 230 K N 3.585 124.281 120.400 0.494 0.000 2.219 230 K HA 0.314 4.634 4.320 0.000 0.000 0.280 230 K C 0.491 177.373 176.600 0.470 0.000 1.104 230 K CA -0.354 56.266 56.287 0.555 0.000 0.925 230 K CB 0.344 33.092 32.500 0.413 0.000 1.261 230 K HN 0.486 nan 8.250 nan 0.000 0.445 231 V N 3.478 123.645 119.914 0.421 0.000 2.490 231 V HA -0.298 3.822 4.120 0.000 0.000 0.250 231 V C 2.258 178.528 176.094 0.292 0.000 1.061 231 V CA 1.768 64.310 62.300 0.404 0.000 1.064 231 V CB -0.824 31.155 31.823 0.260 0.000 0.670 231 V HN 0.993 nan 8.190 nan 0.000 0.461 232 c N 0.556 119.241 118.600 0.142 0.000 2.437 232 c HA -0.000 4.570 4.570 0.000 0.000 0.283 232 c C 2.239 176.322 174.090 -0.011 0.000 1.424 232 c CA 0.413 56.772 56.329 0.051 0.000 1.782 232 c CB -1.799 40.706 42.510 -0.010 0.000 1.833 232 c HN 0.712 nan 8.230 nan 0.000 0.532 233 I N -4.143 116.352 120.570 -0.124 0.000 3.793 233 I HA 0.381 4.551 4.170 0.000 0.000 0.315 233 I C 0.956 176.822 176.117 -0.418 0.000 1.275 233 I CA 0.337 61.450 61.300 -0.312 0.000 1.214 233 I CB -0.491 37.222 38.000 -0.479 0.000 1.018 233 I HN 0.080 nan 8.210 nan 0.000 0.439 234 F N 0.617 120.629 119.950 0.104 0.000 2.661 234 F HA 0.331 4.858 4.527 0.000 0.000 0.306 234 F C 1.798 177.723 175.800 0.208 0.000 1.094 234 F CA -0.343 57.766 58.000 0.183 0.000 1.254 234 F CB -0.515 38.610 39.000 0.207 0.000 1.040 234 F HN 0.026 nan 8.300 nan 0.000 0.562 235 N N 0.900 119.745 118.700 0.241 0.000 2.149 235 N HA -0.222 4.518 4.740 0.000 0.000 0.188 235 N C 1.648 177.242 175.510 0.140 0.000 1.019 235 N CA 1.849 54.997 53.050 0.162 0.000 0.857 235 N CB -0.165 38.374 38.487 0.087 0.000 0.997 235 N HN 0.323 nan 8.380 nan 0.000 0.426 236 D N -0.000 120.491 120.400 0.153 0.000 2.084 236 D HA -0.171 4.469 4.640 0.000 0.000 0.194 236 D C 1.873 178.277 176.300 0.172 0.000 0.990 236 D CA 1.002 55.079 54.000 0.128 0.000 0.826 236 D CB -0.357 40.517 40.800 0.122 0.000 0.971 236 D HN 0.295 nan 8.370 nan 0.000 0.453 237 W N 0.828 122.199 121.300 0.119 0.000 2.358 237 W HA -0.080 4.580 4.660 -0.000 0.000 0.303 237 W C 2.012 178.550 176.519 0.030 0.000 1.208 237 W CA 1.401 58.808 57.345 0.103 0.000 1.274 237 W CB -0.424 29.181 29.460 0.240 0.000 1.138 237 W HN 0.036 nan 8.180 nan 0.000 0.515 238 L N 0.068 121.343 121.223 0.087 0.000 1.994 238 L HA -0.230 4.110 4.340 0.000 0.000 0.208 238 L C 2.798 179.470 176.870 -0.331 0.000 1.071 238 L CA 2.218 56.934 54.840 -0.205 0.000 0.745 238 L CB -1.556 40.525 42.059 0.038 0.000 0.892 238 L HN 0.109 nan 8.230 nan 0.000 0.431 239 T N -3.604 110.848 114.554 -0.169 0.000 2.951 239 T HA -0.099 4.251 4.350 0.000 0.000 0.268 239 T C 1.992 176.565 174.700 -0.212 0.000 1.073 239 T CA 0.995 62.986 62.100 -0.181 0.000 1.134 239 T CB -0.375 68.444 68.868 -0.082 0.000 0.884 239 T HN 0.432 nan 8.240 nan 0.000 0.479 240 S N 1.499 117.077 115.700 -0.203 0.000 2.371 240 S HA -0.100 4.370 4.470 0.000 0.000 0.224 240 S C 2.169 176.590 174.600 -0.299 0.000 1.029 240 S CA 1.229 59.318 58.200 -0.187 0.000 0.978 240 S CB -1.392 61.739 63.200 -0.114 0.000 0.833 240 S HN 0.514 nan 8.310 nan 0.000 0.466 241 T N 2.619 116.854 114.554 -0.531 0.000 2.833 241 T HA 0.117 4.467 4.350 0.000 0.000 0.269 241 T C 1.622 175.913 174.700 -0.682 0.000 1.054 241 T CA 1.291 63.009 62.100 -0.636 0.000 1.135 241 T CB -0.457 67.755 68.868 -1.093 0.000 0.869 241 T HN 0.361 nan 8.240 nan 0.000 0.466 242 M N 0.610 119.714 119.600 -0.826 0.000 2.686 242 M HA 0.148 4.628 4.480 0.000 0.000 0.246 242 M C 1.608 177.730 176.300 -0.295 0.000 1.096 242 M CA 0.401 55.087 55.300 -1.024 0.000 1.076 242 M CB -0.030 31.971 32.600 -0.997 0.000 1.504 242 M HN 0.238 nan 8.290 nan 0.000 0.524 243 A N -1.651 121.066 122.820 -0.172 0.000 2.635 243 A HA 0.283 4.603 4.320 0.000 0.000 0.279 243 A C 1.552 179.146 177.584 0.017 0.000 1.122 243 A CA -0.236 51.789 52.037 -0.021 0.000 0.965 243 A CB 0.108 19.085 19.000 -0.040 0.000 1.221 243 A HN 0.218 nan 8.150 nan 0.000 0.566 244 S N -0.777 114.931 115.700 0.013 0.000 2.406 244 S HA 0.186 4.656 4.470 0.000 0.000 0.228 244 S C 0.234 174.961 174.600 0.212 0.000 1.020 244 S CA 1.057 59.298 58.200 0.068 0.000 0.965 244 S CB -0.152 63.060 63.200 0.021 0.000 0.798 244 S HN 0.735 nan 8.310 nan 0.000 0.488 245 Y N 0.000 120.352 120.300 0.086 0.000 2.660 245 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 245 Y CA 0.000 58.159 58.100 0.098 0.000 1.940 245 Y CB 0.000 38.512 38.460 0.087 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758