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 1j15_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQX DATA SEQUENCE VRLGEHNINV LEGNEQFVNA AKIIKHPNFD RETYNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASSSFI ITDNMVcVFL EGKDAcQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 0.000 176.125 176.117 0.013 0.000 1.063 16 I CA 0.000 61.303 61.300 0.006 0.000 1.566 16 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 17 V N 4.038 123.974 119.914 0.037 0.000 2.427 17 V HA 0.671 4.791 4.120 -0.000 0.000 0.286 17 V C 1.172 177.288 176.094 0.035 0.000 1.034 17 V CA 0.496 62.817 62.300 0.035 0.000 0.893 17 V CB 1.273 33.122 31.823 0.044 0.000 0.982 17 V HN 1.143 nan 8.190 nan 0.000 0.452 18 G N 3.494 112.308 108.800 0.023 0.000 2.179 18 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.257 18 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.257 18 G C 0.488 175.412 174.900 0.041 0.000 1.010 18 G CA 0.300 45.411 45.100 0.019 0.000 0.736 18 G HN 1.296 nan 8.290 nan 0.000 0.513 19 G N -0.741 108.082 108.800 0.038 0.000 2.641 19 G HA2 0.854 4.813 3.960 -0.000 0.000 0.239 19 G HA3 0.854 4.813 3.960 -0.000 0.000 0.239 19 G C -0.325 174.645 174.900 0.117 0.000 1.402 19 G CA -0.390 44.741 45.100 0.051 0.000 1.046 19 G HN 1.253 nan 8.290 nan 0.000 0.565 20 Y N -3.046 117.246 120.300 -0.013 0.000 2.581 20 Y HA 0.681 5.230 4.550 -0.000 0.000 0.345 20 Y C -0.154 175.736 175.900 -0.018 0.000 1.036 20 Y CA -1.472 56.621 58.100 -0.012 0.000 1.042 20 Y CB 0.597 39.053 38.460 -0.006 0.000 1.289 20 Y HN 0.392 nan 8.280 nan 0.000 0.471 21 T N 2.633 117.239 114.554 0.086 0.000 2.834 21 T HA 0.210 4.559 4.350 -0.000 0.000 0.298 21 T C -0.048 174.699 174.700 0.078 0.000 0.966 21 T CA -0.262 61.850 62.100 0.021 0.000 1.141 21 T CB -0.504 68.410 68.868 0.076 0.000 0.905 21 T HN 0.781 nan 8.240 nan 0.000 0.535 22 c N 4.302 122.886 118.600 -0.027 0.000 2.689 22 c HA 0.143 4.713 4.570 -0.000 0.000 0.409 22 c C 1.128 175.285 174.090 0.111 0.000 1.293 22 c CA -1.015 55.325 56.329 0.018 0.000 2.136 22 c CB -0.244 42.221 42.510 -0.076 0.000 2.719 22 c HN 0.659 nan 8.230 nan 0.000 0.644 23 Q N 1.325 121.159 119.800 0.057 0.000 2.364 23 Q HA 0.097 4.437 4.340 -0.000 0.000 0.267 23 Q C 0.232 176.115 176.000 -0.195 0.000 0.999 23 Q CA 0.298 56.083 55.803 -0.029 0.000 0.886 23 Q CB 0.273 29.005 28.738 -0.009 0.000 1.243 23 Q HN 0.758 nan 8.270 nan 0.000 0.415 24 E N 2.952 122.907 120.200 -0.409 0.000 2.694 24 E HA -0.186 4.164 4.350 -0.000 0.000 0.250 24 E C -0.249 176.174 176.600 -0.295 0.000 0.963 24 E CA 0.222 56.212 56.400 -0.683 0.000 0.949 24 E CB 0.052 29.443 29.700 -0.515 0.000 0.911 24 E HN 0.454 nan 8.360 nan 0.000 0.500 25 N N 2.446 121.022 118.700 -0.208 0.000 2.714 25 N HA -0.225 4.515 4.740 -0.000 0.000 0.250 25 N C 0.431 175.893 175.510 -0.081 0.000 1.117 25 N CA 1.143 54.144 53.050 -0.082 0.000 0.719 25 N CB -1.576 36.880 38.487 -0.051 0.000 1.081 25 N HN 0.538 nan 8.380 nan 0.000 0.557 26 S N -1.933 113.711 115.700 -0.093 0.000 2.562 26 S HA 0.165 4.635 4.470 -0.000 0.000 0.221 26 S C 0.798 175.340 174.600 -0.098 0.000 0.975 26 S CA 0.199 58.360 58.200 -0.065 0.000 0.918 26 S CB 0.610 63.789 63.200 -0.035 0.000 0.772 26 S HN 0.101 nan 8.310 nan 0.000 0.531 27 V N 3.504 123.299 119.914 -0.198 0.000 2.326 27 V HA 0.327 4.447 4.120 -0.000 0.000 0.254 27 V C -1.664 174.123 176.094 -0.512 0.000 1.022 27 V CA -1.508 60.513 62.300 -0.465 0.000 1.074 27 V CB 0.845 32.385 31.823 -0.472 0.000 1.305 27 V HN 0.224 nan 8.190 nan 0.000 0.506 28 P HA -0.163 nan 4.420 nan 0.000 0.225 28 P C 1.063 178.318 177.300 -0.075 0.000 1.148 28 P CA 1.336 64.363 63.100 -0.122 0.000 0.779 28 P CB 0.075 31.773 31.700 -0.003 0.000 0.780 29 Y N -1.229 119.099 120.300 0.047 0.000 2.511 29 Y HA 0.358 4.908 4.550 -0.000 0.000 0.279 29 Y C 1.221 177.162 175.900 0.069 0.000 1.157 29 Y CA -1.053 57.080 58.100 0.055 0.000 1.300 29 Y CB -1.363 37.123 38.460 0.043 0.000 1.052 29 Y HN -0.130 nan 8.280 nan 0.000 0.529 30 Q N 2.764 122.435 119.800 -0.216 0.000 2.297 30 Q HA 0.419 4.759 4.340 -0.000 0.000 0.267 30 Q C -0.480 175.612 176.000 0.153 0.000 1.006 30 Q CA -0.408 55.376 55.803 -0.032 0.000 0.896 30 Q CB 1.218 29.831 28.738 -0.209 0.000 1.186 30 Q HN 0.353 nan 8.270 nan 0.000 0.392 31 V N 0.899 120.942 119.914 0.216 0.000 3.001 31 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 31 V C -0.764 175.495 176.094 0.276 0.000 1.099 31 V CA -0.691 61.740 62.300 0.218 0.000 0.989 31 V CB 2.071 33.964 31.823 0.116 0.000 1.040 31 V HN 0.737 nan 8.190 nan 0.000 0.434 32 S N 3.042 118.811 115.700 0.114 0.000 2.454 32 S HA 0.697 5.167 4.470 -0.000 0.000 0.306 32 S C -0.689 173.806 174.600 -0.174 0.000 1.100 32 S CA -0.755 57.455 58.200 0.016 0.000 1.087 32 S CB 0.673 63.686 63.200 -0.311 0.000 1.019 32 S HN 0.804 nan 8.310 nan 0.000 0.480 33 L N 4.805 125.797 121.223 -0.385 0.000 2.265 33 L HA 0.487 4.827 4.340 -0.000 0.000 0.288 33 L C 0.360 176.808 176.870 -0.703 0.000 1.058 33 L CA -0.569 53.911 54.840 -0.599 0.000 0.809 33 L CB 0.980 42.491 42.059 -0.913 0.000 1.179 33 L HN 0.733 nan 8.230 nan 0.000 0.429 38 G N 0.603 109.205 108.800 -0.329 0.000 2.232 38 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.226 38 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.226 38 G C -0.185 174.708 174.900 -0.012 0.000 0.996 38 G CA 0.696 45.709 45.100 -0.146 0.000 0.626 38 G HN 1.936 nan 8.290 nan 0.000 0.509 39 Y N -1.964 118.334 120.300 -0.004 0.000 2.677 39 Y HA 0.712 5.261 4.550 -0.000 0.000 0.334 39 Y C -0.354 175.586 175.900 0.068 0.000 1.196 39 Y CA -1.403 56.707 58.100 0.016 0.000 1.059 39 Y CB 0.334 38.812 38.460 0.030 0.000 1.315 39 Y HN 0.321 nan 8.280 nan 0.000 0.455 40 H N 2.748 121.879 119.070 0.102 0.000 2.848 40 H HA 0.169 4.725 4.556 -0.000 0.000 0.317 40 H C -0.659 174.799 175.328 0.216 0.000 1.046 40 H CA 0.569 56.606 56.048 -0.017 0.000 1.470 40 H CB 0.910 30.592 29.762 -0.133 0.000 1.483 40 H HN 0.882 nan 8.280 nan 0.000 0.548 41 F N 2.132 121.732 119.950 -0.584 0.000 2.831 41 F HA 0.412 4.939 4.527 -0.000 0.000 0.334 41 F C -0.499 175.076 175.800 -0.375 0.000 1.071 41 F CA -0.701 57.127 58.000 -0.288 0.000 1.172 41 F CB 0.176 39.135 39.000 -0.067 0.000 1.054 41 F HN 0.336 nan 8.300 nan 0.000 0.572 42 c N 0.335 118.245 118.600 -1.150 0.000 3.306 42 c HA 0.770 5.340 4.570 -0.000 0.000 0.335 42 c C 0.548 174.412 174.090 -0.377 0.000 1.382 42 c CA -0.508 55.466 56.329 -0.591 0.000 1.254 42 c CB 1.199 43.390 42.510 -0.531 0.000 1.555 42 c HN 0.701 nan 8.230 nan 0.000 0.463 43 G N -0.316 108.456 108.800 -0.046 0.000 2.705 43 G HA2 0.870 4.830 3.960 -0.000 0.000 0.299 43 G HA3 0.870 4.830 3.960 -0.000 0.000 0.299 43 G C -0.384 174.530 174.900 0.023 0.000 1.315 43 G CA 0.097 45.267 45.100 0.118 0.000 1.045 43 G HN 1.502 nan 8.290 nan 0.000 0.517 44 G N -1.849 107.004 108.800 0.088 0.000 2.506 44 G HA2 0.522 4.482 3.960 -0.000 0.000 0.292 44 G HA3 0.522 4.482 3.960 -0.000 0.000 0.292 44 G C -1.414 173.568 174.900 0.136 0.000 1.425 44 G CA -0.283 44.863 45.100 0.075 0.000 0.788 44 G HN 0.903 nan 8.290 nan 0.000 0.490 45 S N -0.644 115.142 115.700 0.143 0.000 2.532 45 S HA 0.536 5.006 4.470 -0.000 0.000 0.299 45 S C -0.820 173.882 174.600 0.170 0.000 1.105 45 S CA -0.509 57.810 58.200 0.198 0.000 1.018 45 S CB 1.743 65.044 63.200 0.169 0.000 1.021 45 S HN 0.767 nan 8.310 nan 0.000 0.483 46 L N 4.965 126.306 121.223 0.196 0.000 2.315 46 L HA 0.434 4.774 4.340 -0.000 0.000 0.283 46 L C 0.636 177.592 176.870 0.144 0.000 1.089 46 L CA 0.179 55.117 54.840 0.164 0.000 0.833 46 L CB 0.001 42.155 42.059 0.158 0.000 1.170 46 L HN 0.820 nan 8.230 nan 0.000 0.442 47 I N 1.186 121.836 120.570 0.133 0.000 3.854 47 I HA 0.389 4.558 4.170 -0.000 0.000 0.312 47 I C -0.053 176.118 176.117 0.089 0.000 1.273 47 I CA -0.123 61.231 61.300 0.090 0.000 1.298 47 I CB -0.071 37.969 38.000 0.066 0.000 1.071 47 I HN 0.691 nan 8.210 nan 0.000 0.428 48 N N -0.070 118.710 118.700 0.134 0.000 3.116 48 N HA 0.061 4.801 4.740 -0.000 0.000 0.244 48 N C -0.036 175.559 175.510 0.141 0.000 1.485 48 N CA -0.105 53.021 53.050 0.127 0.000 0.884 48 N CB 0.303 38.866 38.487 0.126 0.000 1.415 48 N HN -0.010 nan 8.380 nan 0.000 0.524 49 D N -1.339 119.129 120.400 0.113 0.000 2.389 49 D HA -0.188 4.452 4.640 -0.000 0.000 0.221 49 D C 0.495 176.838 176.300 0.072 0.000 0.974 49 D CA 1.360 55.411 54.000 0.085 0.000 0.923 49 D CB 0.122 40.959 40.800 0.061 0.000 0.892 49 D HN 0.720 nan 8.370 nan 0.000 0.518 50 Q N -1.873 117.995 119.800 0.112 0.000 2.073 50 Q HA 0.202 4.542 4.340 -0.000 0.000 0.215 50 Q C -1.209 174.707 176.000 -0.140 0.000 0.776 50 Q CA -0.489 55.302 55.803 -0.020 0.000 1.008 50 Q CB 0.644 29.344 28.738 -0.063 0.000 1.196 50 Q HN 0.137 nan 8.270 nan 0.000 0.458 51 W N -0.046 121.259 121.300 0.007 0.000 2.883 51 W HA 0.617 5.277 4.660 -0.000 0.000 0.335 51 W C -0.926 175.604 176.519 0.019 0.000 1.083 51 W CA -0.644 56.704 57.345 0.005 0.000 1.233 51 W CB 1.719 31.173 29.460 -0.010 0.000 1.412 51 W HN -0.290 nan 8.180 nan 0.000 0.490 52 V N 3.504 123.583 119.914 0.275 0.000 2.735 52 V HA 0.571 4.691 4.120 -0.000 0.000 0.310 52 V C -0.954 175.257 176.094 0.195 0.000 1.061 52 V CA -1.180 61.229 62.300 0.181 0.000 0.913 52 V CB 1.924 33.806 31.823 0.098 0.000 1.005 52 V HN 0.311 nan 8.190 nan 0.000 0.428 53 V N 4.007 124.012 119.914 0.152 0.000 2.459 53 V HA 0.868 4.988 4.120 -0.000 0.000 0.295 53 V C -0.090 176.058 176.094 0.089 0.000 1.029 53 V CA 0.506 62.888 62.300 0.136 0.000 0.874 53 V CB 1.839 33.737 31.823 0.126 0.000 0.985 53 V HN 1.037 nan 8.190 nan 0.000 0.438 54 S N 4.480 120.215 115.700 0.060 0.000 2.998 54 S HA 0.901 5.371 4.470 -0.000 0.000 0.321 54 S C -0.509 174.058 174.600 -0.054 0.000 1.171 54 S CA -0.009 58.190 58.200 -0.002 0.000 0.882 54 S CB 1.650 64.829 63.200 -0.035 0.000 1.301 54 S HN 1.496 nan 8.310 nan 0.000 0.629 55 A N 0.492 123.230 122.820 -0.138 0.000 2.306 55 A HA 0.764 5.084 4.320 -0.000 0.000 0.314 55 A C 1.047 178.428 177.584 -0.338 0.000 1.164 55 A CA 0.104 52.004 52.037 -0.229 0.000 0.822 55 A CB 0.639 19.482 19.000 -0.261 0.000 1.130 55 A HN 1.292 nan 8.150 nan 0.000 0.496 56 A N 1.093 123.616 122.820 -0.495 0.000 2.019 56 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 56 A C 1.727 178.875 177.584 -0.727 0.000 1.164 56 A CA 1.792 53.405 52.037 -0.706 0.000 0.644 56 A CB -0.964 17.284 19.000 -1.252 0.000 0.805 56 A HN 1.094 nan 8.150 nan 0.000 0.449 57 H N -2.178 116.432 119.070 -0.767 0.000 2.559 57 H HA 0.002 4.558 4.556 -0.000 0.000 0.273 57 H C 1.071 176.356 175.328 -0.072 0.000 1.000 57 H CA 1.206 57.024 56.048 -0.383 0.000 1.195 57 H CB -0.524 28.939 29.762 -0.497 0.000 1.368 57 H HN 0.396 nan 8.280 nan 0.000 0.592 58 c N 1.060 119.468 118.600 -0.320 0.000 2.673 58 c HA 0.110 4.680 4.570 -0.000 0.000 0.274 58 c C 0.724 174.886 174.090 0.120 0.000 1.276 58 c CA -0.718 55.570 56.329 -0.068 0.000 1.701 58 c CB -2.241 40.179 42.510 -0.151 0.000 1.836 58 c HN 0.546 nan 8.230 nan 0.000 0.596 59 Y N 3.094 123.363 120.300 -0.052 0.000 2.712 59 Y HA 0.222 4.771 4.550 -0.000 0.000 0.333 59 Y C 0.430 176.312 175.900 -0.029 0.000 1.225 59 Y CA 1.061 59.148 58.100 -0.021 0.000 1.499 59 Y CB 0.159 38.597 38.460 -0.037 0.000 1.288 59 Y HN 0.243 nan 8.280 nan 0.000 0.575 60 K N 2.807 122.719 120.400 -0.815 0.000 2.532 60 K HA 0.166 4.486 4.320 -0.000 0.000 0.265 60 K C 0.458 176.537 176.600 -0.868 0.000 0.948 60 K CA -0.089 55.813 56.287 -0.643 0.000 0.842 60 K CB 2.069 34.276 32.500 -0.488 0.000 1.392 60 K HN 0.647 nan 8.250 nan 0.000 0.436 61 S N 1.075 116.484 115.700 -0.485 0.000 2.423 61 S HA -0.067 4.403 4.470 -0.000 0.000 0.231 61 S C 0.505 174.970 174.600 -0.224 0.000 1.014 61 S CA 0.558 58.584 58.200 -0.291 0.000 0.965 61 S CB -0.050 63.098 63.200 -0.087 0.000 0.785 61 S HN 0.507 nan 8.310 nan 0.000 0.495 62 R N -0.013 120.352 120.500 -0.225 0.000 2.538 62 R HA 0.717 5.057 4.340 -0.000 0.000 0.292 62 R C -1.538 174.666 176.300 -0.160 0.000 1.008 62 R CA -0.361 55.642 56.100 -0.162 0.000 0.896 62 R CB 1.813 32.039 30.300 -0.124 0.000 1.187 62 R HN 0.230 nan 8.270 nan 0.000 0.440 63 I N 1.539 122.039 120.570 -0.117 0.000 2.656 63 I HA 0.296 4.466 4.170 -0.000 0.000 0.292 63 I C -0.422 175.647 176.117 -0.080 0.000 1.144 63 I CA -0.790 60.471 61.300 -0.065 0.000 1.038 63 I CB 2.536 40.523 38.000 -0.021 0.000 1.244 63 I HN 0.504 nan 8.210 nan 0.000 0.420 67 R N 4.191 124.654 120.500 -0.062 0.000 2.310 67 R HA 0.805 5.145 4.340 -0.000 0.000 0.324 67 R C -1.294 175.076 176.300 0.115 0.000 0.955 67 R CA -0.615 55.515 56.100 0.050 0.000 0.830 67 R CB 1.754 31.936 30.300 -0.197 0.000 1.154 67 R HN 0.499 nan 8.270 nan 0.000 0.458 68 L N 0.369 121.702 121.223 0.182 0.000 2.313 68 L HA 0.565 4.905 4.340 -0.000 0.000 0.268 68 L C 1.281 178.233 176.870 0.137 0.000 1.010 68 L CA -0.183 54.741 54.840 0.140 0.000 0.814 68 L CB 1.581 43.702 42.059 0.104 0.000 1.304 68 L HN 0.843 nan 8.230 nan 0.000 0.441 69 G N -0.398 108.473 108.800 0.119 0.000 2.179 69 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.257 69 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.257 69 G C 0.130 175.114 174.900 0.140 0.000 1.010 69 G CA -0.214 44.945 45.100 0.098 0.000 0.736 69 G HN 0.480 nan 8.290 nan 0.000 0.513 70 E N -1.140 119.187 120.200 0.212 0.000 2.313 70 E HA 0.537 4.887 4.350 -0.000 0.000 0.272 70 E C 0.753 177.618 176.600 0.442 0.000 1.038 70 E CA -0.387 56.169 56.400 0.261 0.000 0.863 70 E CB 1.639 31.411 29.700 0.121 0.000 1.060 70 E HN 0.470 nan 8.360 nan 0.000 0.402 71 H N 2.139 121.369 119.070 0.268 0.000 2.010 71 H HA 0.157 4.713 4.556 -0.000 0.000 0.175 71 H C -0.163 175.370 175.328 0.343 0.000 0.966 71 H CA 0.242 56.455 56.048 0.274 0.000 1.080 71 H CB 0.356 30.196 29.762 0.129 0.000 1.072 71 H HN 0.460 nan 8.280 nan 0.000 0.373 72 N N 1.063 119.834 118.700 0.118 0.000 2.439 72 N HA 0.157 4.897 4.740 -0.000 0.000 0.249 72 N C 1.211 176.705 175.510 -0.026 0.000 1.003 72 N CA 0.082 53.143 53.050 0.017 0.000 0.942 72 N CB 0.659 39.164 38.487 0.029 0.000 1.115 72 N HN 0.492 nan 8.380 nan 0.000 0.505 73 I N 0.690 121.151 120.570 -0.182 0.000 3.001 73 I HA 0.014 4.184 4.170 -0.000 0.000 0.268 73 I C 0.457 176.471 176.117 -0.172 0.000 1.267 73 I CA 0.640 61.733 61.300 -0.345 0.000 1.472 73 I CB -0.101 37.454 38.000 -0.741 0.000 1.089 73 I HN 0.431 nan 8.210 nan 0.000 0.468 74 N N 0.804 119.450 118.700 -0.090 0.000 2.203 74 N HA 0.272 5.012 4.740 -0.000 0.000 0.207 74 N C -0.444 175.063 175.510 -0.004 0.000 1.130 74 N CA 0.243 53.268 53.050 -0.042 0.000 0.861 74 N CB 1.879 40.347 38.487 -0.032 0.000 1.005 74 N HN 0.171 nan 8.380 nan 0.000 0.507 75 V N 1.662 121.582 119.914 0.010 0.000 2.686 75 V HA 0.362 4.482 4.120 -0.000 0.000 0.306 75 V C -0.122 175.999 176.094 0.045 0.000 1.065 75 V CA -0.800 61.517 62.300 0.029 0.000 0.894 75 V CB 2.829 34.670 31.823 0.030 0.000 1.004 75 V HN -0.014 nan 8.190 nan 0.000 0.424 76 L N 4.142 125.391 121.223 0.043 0.000 2.361 76 L HA 0.344 4.683 4.340 -0.000 0.000 0.278 76 L C 0.946 177.829 176.870 0.022 0.000 1.113 76 L CA 0.264 55.125 54.840 0.035 0.000 0.849 76 L CB 0.663 42.733 42.059 0.017 0.000 1.155 76 L HN 0.772 nan 8.230 nan 0.000 0.452 77 E N 1.812 122.026 120.200 0.023 0.000 2.473 77 E HA 0.172 4.522 4.350 -0.000 0.000 0.204 77 E C 1.298 177.899 176.600 0.002 0.000 0.994 77 E CA 0.500 56.916 56.400 0.026 0.000 0.945 77 E CB 0.793 30.529 29.700 0.059 0.000 0.990 77 E HN 0.986 nan 8.360 nan 0.000 0.493 78 G N 1.392 110.177 108.800 -0.025 0.000 2.184 78 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.206 78 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.206 78 G C 0.621 175.493 174.900 -0.047 0.000 0.995 78 G CA 0.102 45.178 45.100 -0.041 0.000 0.651 78 G HN 0.170 nan 8.290 nan 0.000 0.511 79 N N 0.551 119.229 118.700 -0.037 0.000 2.171 79 N HA 0.178 4.918 4.740 -0.000 0.000 0.212 79 N C 0.088 175.571 175.510 -0.045 0.000 1.184 79 N CA 0.186 53.218 53.050 -0.030 0.000 0.888 79 N CB 0.750 39.238 38.487 0.001 0.000 1.038 79 N HN 0.541 nan 8.380 nan 0.000 0.517 80 E N 1.112 121.251 120.200 -0.101 0.000 2.366 80 E HA 0.219 4.569 4.350 -0.000 0.000 0.266 80 E C -0.217 176.223 176.600 -0.268 0.000 1.051 80 E CA 0.279 56.585 56.400 -0.158 0.000 0.884 80 E CB 0.938 30.464 29.700 -0.290 0.000 1.006 80 E HN 0.033 nan 8.360 nan 0.000 0.417 81 Q N 1.786 121.502 119.800 -0.140 0.000 2.290 81 Q HA 0.365 4.705 4.340 -0.000 0.000 0.269 81 Q C -1.324 174.758 176.000 0.136 0.000 1.016 81 Q CA -0.614 55.133 55.803 -0.093 0.000 0.754 81 Q CB 1.192 29.924 28.738 -0.011 0.000 1.247 81 Q HN 0.371 nan 8.270 nan 0.000 0.451 82 F N 1.975 121.907 119.950 -0.031 0.000 2.388 82 F HA 0.513 5.040 4.527 0.000 0.000 0.358 82 F C -0.076 175.699 175.800 -0.042 0.000 1.122 82 F CA -1.243 56.732 58.000 -0.042 0.000 1.056 82 F CB 1.289 40.261 39.000 -0.045 0.000 1.155 82 F HN 0.135 nan 8.300 nan 0.000 0.461 83 V N 3.685 123.679 119.914 0.134 0.000 2.709 83 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 83 V C -0.160 175.931 176.094 -0.004 0.000 1.062 83 V CA -1.168 61.159 62.300 0.044 0.000 0.901 83 V CB 2.081 33.912 31.823 0.015 0.000 1.003 83 V HN 0.547 nan 8.190 nan 0.000 0.425 84 N N 2.283 120.969 118.700 -0.023 0.000 2.525 84 N HA 0.470 5.210 4.740 -0.000 0.000 0.271 84 N C 0.117 175.583 175.510 -0.073 0.000 1.194 84 N CA -0.100 52.920 53.050 -0.050 0.000 0.964 84 N CB 1.695 40.153 38.487 -0.048 0.000 1.126 84 N HN 0.908 nan 8.380 nan 0.000 0.452 85 A N 0.731 123.501 122.820 -0.084 0.000 2.409 85 A HA 0.505 4.825 4.320 -0.000 0.000 0.262 85 A C 0.918 178.438 177.584 -0.108 0.000 1.113 85 A CA -0.074 51.900 52.037 -0.105 0.000 0.790 85 A CB 0.281 19.224 19.000 -0.096 0.000 1.046 85 A HN 0.764 nan 8.150 nan 0.000 0.496 86 A N 2.955 125.691 122.820 -0.140 0.000 1.887 86 A HA 0.265 4.585 4.320 -0.000 0.000 0.210 86 A C 0.927 178.448 177.584 -0.106 0.000 1.221 86 A CA 0.848 52.811 52.037 -0.124 0.000 0.635 86 A CB 0.077 18.985 19.000 -0.153 0.000 0.881 86 A HN 0.699 nan 8.150 nan 0.000 0.456 87 K N 0.014 120.328 120.400 -0.144 0.000 2.376 87 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 87 K C -1.743 174.840 176.600 -0.029 0.000 0.939 87 K CA -0.167 56.077 56.287 -0.072 0.000 0.809 87 K CB 2.159 34.611 32.500 -0.079 0.000 1.121 87 K HN 0.245 nan 8.250 nan 0.000 0.425 88 I N 4.800 125.409 120.570 0.065 0.000 2.390 88 I HA 0.353 4.522 4.170 -0.000 0.000 0.283 88 I C -0.562 175.704 176.117 0.248 0.000 1.016 88 I CA -0.575 60.809 61.300 0.139 0.000 1.151 88 I CB 0.991 39.047 38.000 0.092 0.000 1.293 88 I HN 0.405 nan 8.210 nan 0.000 0.458 89 I N 6.706 127.426 120.570 0.249 0.000 2.359 89 I HA 0.328 4.498 4.170 -0.000 0.000 0.284 89 I C 0.045 176.345 176.117 0.305 0.000 1.018 89 I CA -0.641 60.816 61.300 0.262 0.000 1.173 89 I CB 0.884 39.040 38.000 0.260 0.000 1.326 89 I HN 0.471 nan 8.210 nan 0.000 0.462 90 K N 3.925 124.449 120.400 0.206 0.000 2.154 90 K HA 0.237 4.557 4.320 -0.000 0.000 0.264 90 K C 0.214 176.928 176.600 0.190 0.000 1.008 90 K CA -0.715 55.649 56.287 0.130 0.000 0.937 90 K CB 0.688 33.172 32.500 -0.026 0.000 1.002 90 K HN 0.468 nan 8.250 nan 0.000 0.469 91 H N 4.303 123.334 119.070 -0.065 0.000 2.964 91 H HA -0.006 4.550 4.556 -0.000 0.000 0.328 91 H C -1.597 173.704 175.328 -0.046 0.000 1.030 91 H CA -1.238 54.625 56.048 -0.308 0.000 1.445 91 H CB 1.097 30.483 29.762 -0.627 0.000 1.449 91 H HN 0.436 nan 8.280 nan 0.000 0.581 92 P HA -0.157 nan 4.420 nan 0.000 0.217 92 P C 0.046 177.402 177.300 0.093 0.000 1.148 92 P CA 1.452 64.534 63.100 -0.031 0.000 0.828 92 P CB 0.290 31.952 31.700 -0.064 0.000 0.783 93 N N -1.362 117.504 118.700 0.276 0.000 2.276 93 N HA 0.087 4.827 4.740 -0.000 0.000 0.212 93 N C -0.056 175.573 175.510 0.197 0.000 1.127 93 N CA -0.549 52.643 53.050 0.236 0.000 0.834 93 N CB -0.412 38.213 38.487 0.230 0.000 1.014 93 N HN 0.045 nan 8.380 nan 0.000 0.491 94 F N 2.222 122.216 119.950 0.073 0.000 2.578 94 F HA 0.052 4.579 4.527 -0.000 0.000 0.381 94 F C 0.216 176.011 175.800 -0.007 0.000 1.069 94 F CA -0.724 57.268 58.000 -0.013 0.000 1.231 94 F CB 0.340 39.316 39.000 -0.039 0.000 1.086 94 F HN -0.007 nan 8.300 nan 0.000 0.564 95 D N 6.658 126.670 120.400 -0.647 0.000 2.427 95 D HA 0.172 4.812 4.640 -0.000 0.000 0.226 95 D C 1.037 176.776 176.300 -0.936 0.000 1.076 95 D CA -0.546 53.091 54.000 -0.606 0.000 0.849 95 D CB 0.802 41.446 40.800 -0.261 0.000 1.052 95 D HN 0.736 nan 8.370 nan 0.000 0.515 96 R N 2.665 122.610 120.500 -0.924 0.000 2.285 96 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 96 R C 0.573 176.810 176.300 -0.105 0.000 1.068 96 R CA 0.596 56.398 56.100 -0.497 0.000 1.004 96 R CB 0.146 30.327 30.300 -0.198 0.000 0.873 96 R HN 0.285 nan 8.270 nan 0.000 0.467 97 E N 1.258 121.341 120.200 -0.195 0.000 2.060 97 E HA -0.069 4.281 4.350 -0.000 0.000 0.189 97 E C 1.924 178.352 176.600 -0.286 0.000 0.974 97 E CA 2.005 58.288 56.400 -0.195 0.000 0.808 97 E CB -0.032 29.570 29.700 -0.164 0.000 0.768 97 E HN 0.556 nan 8.360 nan 0.000 0.453 98 T N -3.131 111.277 114.554 -0.243 0.000 3.037 98 T HA -0.010 4.340 4.350 -0.000 0.000 0.251 98 T C 0.336 174.888 174.700 -0.246 0.000 1.079 98 T CA -0.122 61.799 62.100 -0.299 0.000 1.067 98 T CB -0.018 68.749 68.868 -0.167 0.000 0.948 98 T HN 0.003 nan 8.240 nan 0.000 0.496 99 Y N 0.640 120.767 120.300 -0.289 0.000 4.569 99 Y HA -0.150 4.400 4.550 -0.000 0.000 0.237 99 Y C 0.403 176.369 175.900 0.110 0.000 1.090 99 Y CA -0.401 57.680 58.100 -0.031 0.000 2.052 99 Y CB -2.764 35.629 38.460 -0.112 0.000 1.621 99 Y HN 0.435 nan 8.280 nan 0.000 0.682 100 N N 1.760 120.544 118.700 0.140 0.000 2.492 100 N HA 0.196 4.936 4.740 -0.000 0.000 0.262 100 N C 0.337 175.932 175.510 0.142 0.000 1.202 100 N CA 1.068 54.196 53.050 0.130 0.000 0.926 100 N CB -0.007 38.509 38.487 0.047 0.000 1.078 100 N HN 0.326 nan 8.380 nan 0.000 0.454 101 N N 0.370 119.128 118.700 0.097 0.000 2.783 101 N HA -0.213 4.527 4.740 -0.000 0.000 0.247 101 N C -1.536 173.937 175.510 -0.062 0.000 1.089 101 N CA 0.425 53.403 53.050 -0.120 0.000 0.690 101 N CB -0.951 37.367 38.487 -0.281 0.000 0.991 101 N HN 0.587 nan 8.380 nan 0.000 0.552 102 D N 1.319 121.732 120.400 0.022 0.000 2.545 102 D HA 0.356 4.996 4.640 -0.000 0.000 0.227 102 D C -0.418 175.724 176.300 -0.264 0.000 1.150 102 D CA 0.244 54.185 54.000 -0.098 0.000 1.046 102 D CB 0.006 40.852 40.800 0.075 0.000 1.098 102 D HN 0.462 nan 8.370 nan 0.000 0.502 103 I N 1.899 122.247 120.570 -0.370 0.000 2.752 103 I HA 0.448 4.618 4.170 -0.000 0.000 0.295 103 I C -1.785 174.237 176.117 -0.159 0.000 1.219 103 I CA -0.905 60.213 61.300 -0.304 0.000 1.030 103 I CB 1.825 39.511 38.000 -0.523 0.000 1.259 103 I HN 0.140 nan 8.210 nan 0.000 0.423 104 M N 7.485 127.095 119.600 0.016 0.000 2.470 104 M HA 0.546 5.026 4.480 -0.000 0.000 0.285 104 M C -2.331 174.120 176.300 0.252 0.000 1.213 104 M CA -0.591 54.806 55.300 0.162 0.000 0.901 104 M CB 2.303 34.930 32.600 0.045 0.000 1.718 104 M HN 0.536 nan 8.290 nan 0.000 0.469 105 L N 4.610 126.034 121.223 0.336 0.000 2.346 105 L HA 0.660 5.000 4.340 -0.000 0.000 0.274 105 L C -1.178 175.884 176.870 0.321 0.000 1.007 105 L CA -0.743 54.297 54.840 0.334 0.000 0.818 105 L CB 2.232 44.465 42.059 0.290 0.000 1.284 105 L HN 0.681 nan 8.230 nan 0.000 0.424 106 I N 3.068 123.802 120.570 0.274 0.000 2.418 106 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 106 I C -0.364 175.644 176.117 -0.182 0.000 1.008 106 I CA -0.580 60.757 61.300 0.062 0.000 1.104 106 I CB 1.976 39.987 38.000 0.019 0.000 1.264 106 I HN 0.478 nan 8.210 nan 0.000 0.438 107 K N 7.338 127.396 120.400 -0.570 0.000 2.234 107 K HA 0.537 4.856 4.320 -0.000 0.000 0.277 107 K C -0.760 175.511 176.600 -0.549 0.000 1.038 107 K CA -0.560 55.050 56.287 -1.128 0.000 0.888 107 K CB 0.942 32.557 32.500 -1.475 0.000 1.091 107 K HN 0.561 nan 8.250 nan 0.000 0.467 108 L N 2.993 123.952 121.223 -0.441 0.000 2.452 108 L HA 0.035 4.375 4.340 -0.000 0.000 0.267 108 L C 1.778 178.522 176.870 -0.211 0.000 1.188 108 L CA -0.233 54.464 54.840 -0.238 0.000 0.821 108 L CB 1.242 43.211 42.059 -0.151 0.000 1.102 108 L HN 0.845 nan 8.230 nan 0.000 0.470 109 S N -0.266 115.352 115.700 -0.137 0.000 2.442 109 S HA -0.062 4.408 4.470 -0.000 0.000 0.236 109 S C 0.595 175.142 174.600 -0.088 0.000 1.007 109 S CA 0.502 58.638 58.200 -0.106 0.000 0.965 109 S CB -0.293 62.863 63.200 -0.073 0.000 0.773 109 S HN 0.759 nan 8.310 nan 0.000 0.504 110 S N 0.152 115.804 115.700 -0.080 0.000 2.547 110 S HA 0.605 5.075 4.470 -0.000 0.000 0.270 110 S C -3.487 171.083 174.600 -0.050 0.000 1.150 110 S CA -1.624 56.542 58.200 -0.057 0.000 0.850 110 S CB 1.429 64.608 63.200 -0.036 0.000 1.118 110 S HN 0.100 nan 8.310 nan 0.000 0.461 111 P HA 0.270 nan 4.420 nan 0.000 0.269 111 P C 0.264 177.562 177.300 -0.004 0.000 1.209 111 P CA -0.278 62.814 63.100 -0.013 0.000 0.776 111 P CB 0.546 32.248 31.700 0.003 0.000 0.876 112 V N 0.074 119.993 119.914 0.008 0.000 2.997 112 V HA 0.418 4.537 4.120 -0.000 0.000 0.311 112 V C 0.283 176.387 176.094 0.016 0.000 1.066 112 V CA -0.876 61.432 62.300 0.013 0.000 1.039 112 V CB 0.500 32.339 31.823 0.026 0.000 1.081 112 V HN 0.299 nan 8.190 nan 0.000 0.467 113 K N 2.692 123.098 120.400 0.011 0.000 2.284 113 K HA 0.494 4.813 4.320 -0.000 0.000 0.287 113 K C -0.801 175.810 176.600 0.018 0.000 1.081 113 K CA -0.200 56.093 56.287 0.010 0.000 0.910 113 K CB 0.852 33.351 32.500 -0.000 0.000 1.088 113 K HN 0.571 nan 8.250 nan 0.000 0.478 114 L N 4.876 126.113 121.223 0.024 0.000 2.331 114 L HA 0.215 4.555 4.340 -0.000 0.000 0.278 114 L C 0.692 177.577 176.870 0.024 0.000 1.106 114 L CA -0.021 54.837 54.840 0.031 0.000 0.824 114 L CB 0.132 42.214 42.059 0.037 0.000 1.142 114 L HN 0.869 nan 8.230 nan 0.000 0.443 115 N N 1.901 120.616 118.700 0.026 0.000 3.522 115 N HA 0.321 5.061 4.740 -0.000 0.000 0.328 115 N C 0.424 175.947 175.510 0.022 0.000 1.623 115 N CA -0.338 52.723 53.050 0.019 0.000 0.812 115 N CB 1.241 39.734 38.487 0.010 0.000 2.008 115 N HN 0.349 nan 8.380 nan 0.000 0.601 116 A N 0.352 123.181 122.820 0.015 0.000 1.933 116 A HA -0.071 4.249 4.320 -0.000 0.000 0.218 116 A C 1.968 179.560 177.584 0.013 0.000 1.175 116 A CA 1.193 53.239 52.037 0.014 0.000 0.628 116 A CB -0.625 18.379 19.000 0.006 0.000 0.814 116 A HN 0.632 nan 8.150 nan 0.000 0.444 117 R N -1.509 118.998 120.500 0.011 0.000 2.312 117 R HA 0.249 4.588 4.340 -0.000 0.000 0.205 117 R C -0.806 175.509 176.300 0.024 0.000 0.904 117 R CA 0.211 56.317 56.100 0.010 0.000 1.052 117 R CB 0.603 30.907 30.300 0.008 0.000 1.014 117 R HN 0.242 nan 8.270 nan 0.000 0.503 118 V N 1.012 120.946 119.914 0.033 0.000 2.445 118 V HA 0.630 4.750 4.120 -0.000 0.000 0.283 118 V C -0.690 175.441 176.094 0.062 0.000 1.014 118 V CA -0.767 61.562 62.300 0.049 0.000 0.852 118 V CB 1.292 33.142 31.823 0.045 0.000 1.021 118 V HN 0.206 nan 8.190 nan 0.000 0.435 119 A N 3.154 126.026 122.820 0.087 0.000 2.532 119 A HA 0.989 5.309 4.320 -0.000 0.000 0.290 119 A C -0.016 177.663 177.584 0.158 0.000 1.143 119 A CA -0.340 51.762 52.037 0.107 0.000 0.728 119 A CB 2.003 21.065 19.000 0.104 0.000 1.317 119 A HN 0.784 nan 8.150 nan 0.000 0.414 120 T N -1.717 112.915 114.554 0.131 0.000 2.918 120 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 120 T C -0.250 174.504 174.700 0.091 0.000 1.001 120 T CA -0.534 61.641 62.100 0.124 0.000 1.041 120 T CB 1.330 70.246 68.868 0.080 0.000 1.028 120 T HN 1.560 nan 8.240 nan 0.000 0.511 121 V N 0.867 120.784 119.914 0.004 0.000 2.715 121 V HA 0.761 4.880 4.120 -0.000 0.000 0.310 121 V C 0.199 176.230 176.094 -0.106 0.000 1.054 121 V CA -0.839 61.351 62.300 -0.182 0.000 0.928 121 V CB 1.180 32.648 31.823 -0.593 0.000 1.007 121 V HN 1.406 nan 8.190 nan 0.000 0.437 122 A N 6.168 128.926 122.820 -0.104 0.000 2.371 122 A HA 0.641 4.961 4.320 -0.000 0.000 0.257 122 A C -0.197 177.352 177.584 -0.057 0.000 1.089 122 A CA -0.437 51.564 52.037 -0.059 0.000 0.794 122 A CB 0.218 19.190 19.000 -0.046 0.000 1.029 122 A HN 0.905 nan 8.150 nan 0.000 0.488 123 L N 2.773 123.978 121.223 -0.029 0.000 2.436 123 L HA 0.308 4.648 4.340 -0.000 0.000 0.265 123 L C -1.659 175.204 176.870 -0.012 0.000 1.168 123 L CA -1.691 53.142 54.840 -0.012 0.000 0.815 123 L CB 0.813 42.873 42.059 0.002 0.000 1.109 123 L HN 0.553 nan 8.230 nan 0.000 0.462 124 P HA 0.101 nan 4.420 nan 0.000 0.271 124 P C -0.812 176.490 177.300 0.002 0.000 1.218 124 P CA -0.250 62.849 63.100 -0.002 0.000 0.780 124 P CB 1.194 32.899 31.700 0.009 0.000 0.901 128 c N 2.625 121.224 118.600 -0.002 0.000 2.576 128 c HA 0.761 5.331 4.570 -0.000 0.000 0.401 128 c C 1.478 175.564 174.090 -0.007 0.000 1.314 128 c CA 0.164 56.493 56.329 -0.001 0.000 1.855 128 c CB -0.886 41.624 42.510 -0.001 0.000 2.537 128 c HN 1.059 nan 8.230 nan 0.000 0.578 129 A N 7.147 129.960 122.820 -0.011 0.000 2.462 129 A HA 0.521 4.841 4.320 -0.000 0.000 0.243 129 A C -1.289 176.284 177.584 -0.019 0.000 1.076 129 A CA -0.509 51.517 52.037 -0.018 0.000 0.773 129 A CB -0.190 18.794 19.000 -0.028 0.000 1.010 129 A HN 0.787 nan 8.150 nan 0.000 0.493 133 G N 0.397 109.170 108.800 -0.044 0.000 2.213 133 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.226 133 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.226 133 G C 0.454 175.330 174.900 -0.039 0.000 0.992 133 G CA 0.528 45.605 45.100 -0.039 0.000 0.632 133 G HN 1.675 nan 8.290 nan 0.000 0.511 134 T N 1.367 115.895 114.554 -0.044 0.000 2.901 134 T HA 0.471 4.821 4.350 -0.000 0.000 0.301 134 T C 0.257 174.925 174.700 -0.053 0.000 1.012 134 T CA 0.381 62.456 62.100 -0.041 0.000 1.135 134 T CB 1.655 70.498 68.868 -0.042 0.000 0.936 134 T HN 0.390 nan 8.240 nan 0.000 0.539 135 Q N 1.534 121.313 119.800 -0.035 0.000 2.267 135 Q HA 0.448 4.787 4.340 -0.000 0.000 0.255 135 Q C -1.024 174.958 176.000 -0.031 0.000 0.923 135 Q CA -0.165 55.620 55.803 -0.030 0.000 0.925 135 Q CB 0.384 29.122 28.738 0.000 0.000 1.195 135 Q HN 0.819 nan 8.270 nan 0.000 0.417 136 c N 2.463 121.036 118.600 -0.044 0.000 2.913 136 c HA 0.727 5.297 4.570 -0.000 0.000 0.322 136 c C -1.183 172.900 174.090 -0.012 0.000 1.292 136 c CA -1.023 55.279 56.329 -0.045 0.000 1.649 136 c CB 1.260 43.709 42.510 -0.103 0.000 2.139 136 c HN 0.837 nan 8.230 nan 0.000 0.475 137 L N 1.890 123.114 121.223 0.001 0.000 2.333 137 L HA 0.756 5.096 4.340 -0.000 0.000 0.280 137 L C -0.950 175.925 176.870 0.008 0.000 1.004 137 L CA -0.080 54.779 54.840 0.031 0.000 0.820 137 L CB 0.602 42.704 42.059 0.073 0.000 1.247 137 L HN 0.603 nan 8.230 nan 0.000 0.416 138 I N 4.040 124.604 120.570 -0.011 0.000 2.441 138 I HA 0.682 4.852 4.170 -0.000 0.000 0.295 138 I C -0.241 175.847 176.117 -0.050 0.000 0.994 138 I CA -0.339 60.956 61.300 -0.008 0.000 1.144 138 I CB 1.999 40.006 38.000 0.011 0.000 1.314 138 I HN 0.746 nan 8.210 nan 0.000 0.445 139 S N 3.084 118.749 115.700 -0.058 0.000 2.588 139 S HA 1.010 5.480 4.470 -0.000 0.000 0.275 139 S C -0.524 173.956 174.600 -0.201 0.000 1.130 139 S CA -0.746 57.345 58.200 -0.182 0.000 0.855 139 S CB 2.404 65.460 63.200 -0.239 0.000 1.116 139 S HN 1.162 nan 8.310 nan 0.000 0.472 140 G N -0.260 108.319 108.800 -0.368 0.000 2.316 140 G HA2 0.383 4.343 3.960 -0.000 0.000 0.296 140 G HA3 0.383 4.343 3.960 -0.000 0.000 0.296 140 G C -1.405 173.228 174.900 -0.445 0.000 1.399 140 G CA -0.827 44.068 45.100 -0.342 0.000 0.833 140 G HN 0.646 nan 8.290 nan 0.000 0.565 141 W N 1.250 122.454 121.300 -0.160 0.000 3.067 141 W HA 0.398 5.058 4.660 -0.000 0.000 0.417 141 W C 1.055 177.493 176.519 -0.134 0.000 1.029 141 W CA -0.141 57.041 57.345 -0.271 0.000 1.992 141 W CB 0.858 29.936 29.460 -0.636 0.000 1.122 141 W HN 0.812 nan 8.180 nan 0.000 0.681 142 G N 1.191 110.077 108.800 0.145 0.000 2.653 142 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.265 142 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.265 142 G C 0.035 174.997 174.900 0.104 0.000 1.237 142 G CA -0.433 44.768 45.100 0.169 0.000 0.946 142 G HN -0.022 nan 8.290 nan 0.000 0.522 143 N N -0.763 117.998 118.700 0.102 0.000 2.357 143 N HA -0.024 4.716 4.740 -0.000 0.000 0.257 143 N C 1.473 177.012 175.510 0.048 0.000 1.250 143 N CA 0.845 53.937 53.050 0.070 0.000 0.862 143 N CB 0.864 39.391 38.487 0.067 0.000 1.066 143 N HN 0.479 nan 8.380 nan 0.000 0.468 144 T N 0.693 115.268 114.554 0.036 0.000 3.069 144 T HA 0.269 4.619 4.350 -0.000 0.000 0.252 144 T C 0.643 175.357 174.700 0.024 0.000 1.053 144 T CA -0.137 61.978 62.100 0.024 0.000 0.964 144 T CB -0.258 68.618 68.868 0.015 0.000 1.005 144 T HN 0.273 nan 8.240 nan 0.000 0.532 145 L N 1.724 122.963 121.223 0.026 0.000 2.334 145 L HA 0.495 4.834 4.340 -0.000 0.000 0.276 145 L C 1.411 178.294 176.870 0.021 0.000 1.014 145 L CA -0.853 54.000 54.840 0.021 0.000 0.815 145 L CB 2.047 44.117 42.059 0.018 0.000 1.268 145 L HN 0.165 nan 8.230 nan 0.000 0.428 146 S N -0.703 115.009 115.700 0.020 0.000 2.527 146 S HA 0.024 4.494 4.470 -0.000 0.000 0.222 146 S C 0.616 175.221 174.600 0.008 0.000 0.985 146 S CA -0.054 58.157 58.200 0.019 0.000 0.921 146 S CB 0.169 63.384 63.200 0.025 0.000 0.772 146 S HN 0.515 nan 8.310 nan 0.000 0.529 147 S N -0.338 115.366 115.700 0.008 0.000 2.614 147 S HA 0.618 5.088 4.470 -0.000 0.000 0.275 147 S C 0.002 174.605 174.600 0.005 0.000 1.161 147 S CA 0.209 58.411 58.200 0.003 0.000 0.969 147 S CB 0.730 63.933 63.200 0.004 0.000 1.059 147 S HN 1.497 nan 8.310 nan 0.000 0.482 148 G N 2.150 110.952 108.800 0.003 0.000 2.660 148 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.215 148 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.215 148 G C -1.353 173.554 174.900 0.011 0.000 1.345 148 G CA -0.320 44.784 45.100 0.006 0.000 0.877 148 G HN 1.553 nan 8.290 nan 0.000 0.549 149 V N 0.510 120.432 119.914 0.013 0.000 2.760 149 V HA 0.748 4.868 4.120 -0.000 0.000 0.309 149 V C -0.235 175.872 176.094 0.022 0.000 1.077 149 V CA -0.271 62.042 62.300 0.021 0.000 0.910 149 V CB 2.099 33.935 31.823 0.021 0.000 1.008 149 V HN 1.247 nan 8.190 nan 0.000 0.424 150 N N 2.404 121.121 118.700 0.029 0.000 2.519 150 N HA 0.351 5.091 4.740 -0.000 0.000 0.291 150 N C -1.137 174.396 175.510 0.039 0.000 1.107 150 N CA -0.435 52.631 53.050 0.028 0.000 0.904 150 N CB 1.891 40.392 38.487 0.022 0.000 1.500 150 N HN 0.733 nan 8.380 nan 0.000 0.510 151 E N 3.657 123.883 120.200 0.043 0.000 2.146 151 E HA 0.338 4.688 4.350 -0.000 0.000 0.282 151 E C -2.095 174.534 176.600 0.049 0.000 0.989 151 E CA -1.692 54.743 56.400 0.060 0.000 0.799 151 E CB 1.280 31.022 29.700 0.070 0.000 1.088 151 E HN 0.483 nan 8.360 nan 0.000 0.397 152 P HA 0.147 nan 4.420 nan 0.000 0.279 152 P C -0.404 176.944 177.300 0.080 0.000 1.252 152 P CA -0.364 62.767 63.100 0.051 0.000 0.811 152 P CB 1.455 33.174 31.700 0.032 0.000 1.035 153 D N 0.149 120.578 120.400 0.050 0.000 2.183 153 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 153 D C 0.779 177.135 176.300 0.094 0.000 0.962 153 D CA 0.964 54.987 54.000 0.037 0.000 0.849 153 D CB 0.176 40.978 40.800 0.004 0.000 0.978 153 D HN 0.299 nan 8.370 nan 0.000 0.488 154 L N 1.448 122.683 121.223 0.020 0.000 2.357 154 L HA 0.244 4.584 4.340 -0.000 0.000 0.273 154 L C 0.035 176.796 176.870 -0.181 0.000 1.080 154 L CA -1.086 53.667 54.840 -0.146 0.000 0.803 154 L CB 1.328 43.233 42.059 -0.256 0.000 1.174 154 L HN -0.086 nan 8.230 nan 0.000 0.443 155 L N 3.147 124.142 121.223 -0.380 0.000 2.559 155 L HA 0.040 4.380 4.340 -0.000 0.000 0.274 155 L C -0.017 176.574 176.870 -0.465 0.000 1.205 155 L CA 0.710 55.086 54.840 -0.773 0.000 0.907 155 L CB 0.079 41.740 42.059 -0.663 0.000 1.153 155 L HN 0.502 nan 8.230 nan 0.000 0.490 156 Q N 4.160 123.665 119.800 -0.492 0.000 2.235 156 Q HA 0.449 4.789 4.340 -0.000 0.000 0.256 156 Q C -0.932 174.818 176.000 -0.415 0.000 0.951 156 Q CA -0.365 55.225 55.803 -0.356 0.000 0.890 156 Q CB 1.941 30.532 28.738 -0.244 0.000 1.279 156 Q HN 0.725 nan 8.270 nan 0.000 0.444 157 c N 1.619 119.883 118.600 -0.559 0.000 2.707 157 c HA 0.784 5.354 4.570 -0.000 0.000 0.313 157 c C -0.924 172.788 174.090 -0.630 0.000 1.209 157 c CA -0.611 55.322 56.329 -0.660 0.000 1.635 157 c CB 1.697 43.620 42.510 -0.979 0.000 2.206 157 c HN 0.762 nan 8.230 nan 0.000 0.485 158 L N 2.767 123.836 121.223 -0.255 0.000 2.505 158 L HA 0.517 4.857 4.340 -0.000 0.000 0.266 158 L C -1.479 175.472 176.870 0.136 0.000 0.954 158 L CA 0.164 55.018 54.840 0.022 0.000 0.852 158 L CB 1.677 43.772 42.059 0.060 0.000 1.282 158 L HN 0.615 nan 8.230 nan 0.000 0.403 159 D N 4.890 125.452 120.400 0.270 0.000 2.274 159 D HA 0.703 5.343 4.640 -0.000 0.000 0.239 159 D C -0.611 175.831 176.300 0.236 0.000 1.104 159 D CA 0.137 54.264 54.000 0.213 0.000 0.840 159 D CB 1.991 42.922 40.800 0.218 0.000 1.100 159 D HN 0.735 nan 8.370 nan 0.000 0.477 160 A N 3.741 126.611 122.820 0.083 0.000 2.572 160 A HA 0.705 5.025 4.320 -0.000 0.000 0.295 160 A C -2.878 174.585 177.584 -0.201 0.000 1.072 160 A CA -1.293 50.684 52.037 -0.100 0.000 0.691 160 A CB 2.580 21.491 19.000 -0.148 0.000 1.291 160 A HN 0.258 nan 8.150 nan 0.000 0.404 161 P HA 0.502 nan 4.420 nan 0.000 0.285 161 P C -0.791 176.377 177.300 -0.220 0.000 1.269 161 P CA -0.484 62.485 63.100 -0.218 0.000 0.844 161 P CB 1.094 32.680 31.700 -0.189 0.000 1.094 162 L N 2.073 123.205 121.223 -0.151 0.000 2.367 162 L HA 0.243 4.583 4.340 -0.000 0.000 0.275 162 L C 0.647 177.457 176.870 -0.100 0.000 1.129 162 L CA -0.338 54.426 54.840 -0.125 0.000 0.839 162 L CB -0.049 41.956 42.059 -0.089 0.000 1.133 162 L HN 0.229 nan 8.230 nan 0.000 0.453 163 L N 4.736 125.910 121.223 -0.081 0.000 2.344 163 L HA 0.505 4.845 4.340 -0.000 0.000 0.272 163 L C -2.146 174.709 176.870 -0.025 0.000 1.035 163 L CA -2.026 52.780 54.840 -0.056 0.000 0.807 163 L CB 1.257 43.288 42.059 -0.048 0.000 1.237 163 L HN 0.358 nan 8.230 nan 0.000 0.442 164 P HA 0.118 nan 4.420 nan 0.000 0.275 164 P C -0.118 177.185 177.300 0.005 0.000 1.227 164 P CA -0.350 62.746 63.100 -0.007 0.000 0.781 164 P CB 0.889 32.584 31.700 -0.008 0.000 0.906 165 Q N 2.894 122.703 119.800 0.014 0.000 2.096 165 Q HA -0.263 4.077 4.340 -0.000 0.000 0.208 165 Q C 2.034 178.045 176.000 0.019 0.000 0.993 165 Q CA 2.777 58.597 55.803 0.028 0.000 0.862 165 Q CB -0.943 27.814 28.738 0.033 0.000 0.915 165 Q HN 0.595 nan 8.270 nan 0.000 0.416 166 A N 0.415 123.239 122.820 0.008 0.000 1.908 166 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 166 A C 1.729 179.305 177.584 -0.014 0.000 1.181 166 A CA 1.923 53.959 52.037 -0.003 0.000 0.627 166 A CB -0.705 18.293 19.000 -0.004 0.000 0.818 166 A HN 0.403 nan 8.150 nan 0.000 0.445 167 D N -0.937 119.456 120.400 -0.011 0.000 2.219 167 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 167 D C 1.905 178.189 176.300 -0.026 0.000 0.970 167 D CA 1.109 55.098 54.000 -0.017 0.000 0.851 167 D CB -0.668 40.125 40.800 -0.011 0.000 0.943 167 D HN 0.460 nan 8.370 nan 0.000 0.488 168 c N 1.125 119.716 118.600 -0.015 0.000 2.453 168 c HA -0.099 4.471 4.570 -0.000 0.000 0.277 168 c C 2.269 176.291 174.090 -0.114 0.000 1.262 168 c CA 0.859 57.179 56.329 -0.015 0.000 1.718 168 c CB -0.763 41.781 42.510 0.056 0.000 2.031 168 c HN 0.310 nan 8.230 nan 0.000 0.480 169 E N 0.640 120.781 120.200 -0.099 0.000 2.427 169 E HA 0.058 4.408 4.350 -0.000 0.000 0.196 169 E C 2.207 178.715 176.600 -0.153 0.000 1.028 169 E CA 0.630 56.931 56.400 -0.166 0.000 0.864 169 E CB -0.147 29.511 29.700 -0.070 0.000 0.813 169 E HN 0.715 nan 8.360 nan 0.000 0.514 170 A N 1.236 123.993 122.820 -0.105 0.000 1.896 170 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 170 A C 2.091 179.616 177.584 -0.099 0.000 1.206 170 A CA 2.110 54.099 52.037 -0.081 0.000 0.647 170 A CB -0.229 18.739 19.000 -0.054 0.000 0.828 170 A HN 0.189 nan 8.150 nan 0.000 0.455 171 S N -1.226 114.400 115.700 -0.124 0.000 2.846 171 S HA 0.235 4.705 4.470 -0.000 0.000 0.249 171 S C 0.405 174.889 174.600 -0.192 0.000 1.028 171 S CA 0.130 58.255 58.200 -0.124 0.000 1.043 171 S CB 0.217 63.372 63.200 -0.075 0.000 0.990 171 S HN 0.802 nan 8.310 nan 0.000 0.564 172 S N 1.749 117.258 115.700 -0.317 0.000 2.624 172 S HA 0.354 4.824 4.470 -0.000 0.000 0.263 172 S C 0.657 174.964 174.600 -0.489 0.000 1.287 172 S CA -0.354 57.520 58.200 -0.543 0.000 0.990 172 S CB 0.923 63.431 63.200 -1.154 0.000 0.950 172 S HN 0.277 nan 8.310 nan 0.000 0.561 173 S N 0.363 115.756 115.700 -0.513 0.000 2.506 173 S HA 0.527 4.997 4.470 -0.000 0.000 0.245 173 S C -0.360 174.188 174.600 -0.086 0.000 1.088 173 S CA -0.906 57.089 58.200 -0.342 0.000 1.099 173 S CB -1.323 61.544 63.200 -0.556 0.000 0.805 173 S HN 0.881 nan 8.310 nan 0.000 0.461 174 F N -1.101 118.843 119.950 -0.011 0.000 2.773 174 F HA 0.792 5.319 4.527 -0.000 0.000 0.314 174 F C -1.502 174.372 175.800 0.123 0.000 1.160 174 F CA -2.078 55.991 58.000 0.115 0.000 0.920 174 F CB 0.635 39.837 39.000 0.336 0.000 1.323 174 F HN 0.098 nan 8.300 nan 0.000 0.457 175 I N 0.935 121.823 120.570 0.529 0.000 2.934 175 I HA 0.856 5.026 4.170 -0.000 0.000 0.306 175 I C -1.111 175.298 176.117 0.485 0.000 1.110 175 I CA -1.338 60.182 61.300 0.368 0.000 1.019 175 I CB 2.498 40.605 38.000 0.177 0.000 1.227 175 I HN 0.953 nan 8.210 nan 0.000 0.434 176 I N 0.210 120.993 120.570 0.355 0.000 2.957 176 I HA 0.758 4.928 4.170 -0.000 0.000 0.310 176 I C 0.075 176.321 176.117 0.214 0.000 1.063 176 I CA -0.494 61.013 61.300 0.345 0.000 1.033 176 I CB 2.288 40.463 38.000 0.292 0.000 1.230 176 I HN 0.841 nan 8.210 nan 0.000 0.447 177 T N -1.544 113.131 114.554 0.202 0.000 2.884 177 T HA 0.244 4.594 4.350 -0.000 0.000 0.277 177 T C 0.491 175.258 174.700 0.111 0.000 0.976 177 T CA -0.009 62.170 62.100 0.132 0.000 0.956 177 T CB 1.349 70.286 68.868 0.116 0.000 1.113 177 T HN 0.789 nan 8.240 nan 0.000 0.554 178 D N -0.550 119.894 120.400 0.073 0.000 2.378 178 D HA -0.020 4.619 4.640 -0.000 0.000 0.222 178 D C 1.014 177.345 176.300 0.052 0.000 0.980 178 D CA 0.562 54.592 54.000 0.050 0.000 0.907 178 D CB -0.189 40.623 40.800 0.020 0.000 0.899 178 D HN 0.445 nan 8.370 nan 0.000 0.527 179 N N -0.299 118.453 118.700 0.087 0.000 2.251 179 N HA 0.142 4.882 4.740 -0.000 0.000 0.217 179 N C -0.374 175.251 175.510 0.192 0.000 1.124 179 N CA 0.147 53.274 53.050 0.129 0.000 0.843 179 N CB 0.533 39.123 38.487 0.172 0.000 1.024 179 N HN 0.311 nan 8.380 nan 0.000 0.501 180 M N 0.019 119.717 119.600 0.163 0.000 2.644 180 M HA 0.464 4.943 4.480 -0.000 0.000 0.304 180 M C -0.961 175.414 176.300 0.125 0.000 1.215 180 M CA -0.871 54.530 55.300 0.169 0.000 0.871 180 M CB 3.440 36.164 32.600 0.208 0.000 1.740 180 M HN -0.325 nan 8.290 nan 0.000 0.464 181 V N 0.864 120.849 119.914 0.119 0.000 2.932 181 V HA 0.529 4.649 4.120 -0.000 0.000 0.307 181 V C -1.515 174.649 176.094 0.117 0.000 1.147 181 V CA -0.526 61.830 62.300 0.094 0.000 0.951 181 V CB 2.111 33.975 31.823 0.067 0.000 1.031 181 V HN 1.053 nan 8.190 nan 0.000 0.426 182 c N 5.123 123.772 118.600 0.082 0.000 2.350 182 c HA 0.769 5.339 4.570 -0.000 0.000 0.348 182 c C -0.001 174.112 174.090 0.038 0.000 1.260 182 c CA -0.590 55.799 56.329 0.100 0.000 1.966 182 c CB 0.731 43.294 42.510 0.088 0.000 2.380 182 c HN 0.656 nan 8.230 nan 0.000 0.535 183 V N 3.932 123.880 119.914 0.057 0.000 2.439 183 V HA 0.318 4.438 4.120 -0.000 0.000 0.277 183 V C -0.782 175.265 176.094 -0.079 0.000 1.008 183 V CA -0.227 61.984 62.300 -0.149 0.000 0.846 183 V CB 0.221 31.734 31.823 -0.518 0.000 1.031 183 V HN 0.710 nan 8.190 nan 0.000 0.441 184 F N 3.726 123.710 119.950 0.058 0.000 2.411 184 F HA 0.443 4.970 4.527 -0.000 0.000 0.350 184 F C 1.290 177.120 175.800 0.049 0.000 1.114 184 F CA -0.560 57.468 58.000 0.046 0.000 1.135 184 F CB 1.322 40.347 39.000 0.042 0.000 1.120 184 F HN 0.297 nan 8.300 nan 0.000 0.495 185 L N 2.294 123.625 121.223 0.179 0.000 2.275 185 L HA -0.123 4.216 4.340 -0.000 0.000 0.215 185 L C 2.399 179.342 176.870 0.120 0.000 1.119 185 L CA 0.785 55.695 54.840 0.117 0.000 0.790 185 L CB -0.334 41.765 42.059 0.065 0.000 0.919 185 L HN 0.677 nan 8.230 nan 0.000 0.443 186 E N 0.993 121.282 120.200 0.148 0.000 2.435 186 E HA 0.030 4.380 4.350 -0.000 0.000 0.195 186 E C 0.797 177.453 176.600 0.092 0.000 1.029 186 E CA 0.789 57.248 56.400 0.099 0.000 0.865 186 E CB 0.070 29.815 29.700 0.074 0.000 0.833 186 E HN 0.237 nan 8.360 nan 0.000 0.510 187 G N 1.993 110.875 108.800 0.137 0.000 3.399 187 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.685 187 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.685 187 G C -0.747 174.188 174.900 0.059 0.000 0.952 187 G CA -0.130 45.039 45.100 0.116 0.000 0.793 187 G HN 0.244 nan 8.290 nan 0.000 0.492 188 K N 0.512 120.930 120.400 0.031 0.000 7.012 188 K HA -0.030 4.290 4.320 -0.000 0.000 0.677 188 K C -0.279 176.451 176.600 0.217 0.000 2.516 188 K CA 1.652 57.988 56.287 0.081 0.000 1.841 188 K CB -0.045 32.434 32.500 -0.035 0.000 1.900 188 K HN 1.111 nan 8.250 nan 0.000 0.293 189 D N -0.525 119.978 120.400 0.171 0.000 2.755 189 D HA 0.569 5.209 4.640 -0.000 0.000 0.277 189 D C -1.468 174.913 176.300 0.135 0.000 1.261 189 D CA 0.240 54.347 54.000 0.178 0.000 0.759 189 D CB 1.252 42.138 40.800 0.144 0.000 1.279 189 D HN 0.486 nan 8.370 nan 0.000 0.420 190 A N -0.073 122.836 122.820 0.148 0.000 2.246 190 A HA 0.780 5.099 4.320 -0.000 0.000 0.291 190 A C -0.020 177.606 177.584 0.069 0.000 1.103 190 A CA -0.091 52.015 52.037 0.115 0.000 0.844 190 A CB 0.759 19.852 19.000 0.155 0.000 1.136 190 A HN 0.704 nan 8.150 nan 0.000 0.500 191 c N -2.028 116.612 118.600 0.068 0.000 3.293 191 c HA 0.537 5.107 4.570 -0.000 0.000 0.362 191 c C -0.967 173.179 174.090 0.093 0.000 1.539 191 c CA -0.575 55.792 56.329 0.064 0.000 1.201 191 c CB 0.667 43.212 42.510 0.058 0.000 1.770 191 c HN 1.007 nan 8.230 nan 0.000 0.440 192 Q N 0.671 120.531 119.800 0.099 0.000 2.310 192 Q HA 0.399 4.738 4.340 -0.000 0.000 0.315 192 Q C 1.061 177.160 176.000 0.165 0.000 1.081 192 Q CA 2.409 58.294 55.803 0.137 0.000 0.981 192 Q CB 0.205 29.013 28.738 0.117 0.000 1.184 192 Q HN 1.579 nan 8.270 nan 0.000 0.389 193 G N 2.461 111.382 108.800 0.202 0.000 2.258 193 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.233 193 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.233 193 G C 0.548 175.630 174.900 0.303 0.000 1.006 193 G CA 0.184 45.444 45.100 0.266 0.000 0.620 193 G HN 0.647 nan 8.290 nan 0.000 0.511 194 D N 1.037 121.560 120.400 0.206 0.000 2.346 194 D HA 0.192 4.832 4.640 -0.000 0.000 0.206 194 D C 1.357 177.742 176.300 0.142 0.000 1.001 194 D CA 0.723 54.826 54.000 0.170 0.000 0.871 194 D CB 0.078 40.950 40.800 0.119 0.000 0.943 194 D HN 0.358 nan 8.370 nan 0.000 0.518 195 S N -0.317 115.468 115.700 0.142 0.000 2.599 195 S HA 0.219 4.689 4.470 -0.000 0.000 0.303 195 S C 1.578 176.177 174.600 -0.001 0.000 1.267 195 S CA 0.945 59.215 58.200 0.116 0.000 1.055 195 S CB 0.692 64.016 63.200 0.207 0.000 0.790 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.274 111.067 108.800 -0.011 0.000 2.253 196 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.251 196 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.251 196 G C 0.465 175.388 174.900 0.038 0.000 0.998 196 G CA 0.055 45.130 45.100 -0.042 0.000 0.621 196 G HN 1.163 nan 8.290 nan 0.000 0.524 197 G N 1.009 109.859 108.800 0.083 0.000 2.667 197 G HA2 0.547 4.507 3.960 -0.000 0.000 0.250 197 G HA3 0.547 4.507 3.960 -0.000 0.000 0.250 197 G C -1.763 173.219 174.900 0.137 0.000 1.212 197 G CA -0.060 45.109 45.100 0.114 0.000 0.874 197 G HN 0.401 nan 8.290 nan 0.000 0.561 198 P HA 0.329 nan 4.420 nan 0.000 0.282 198 P C -0.868 176.492 177.300 0.099 0.000 1.249 198 P CA -0.418 62.767 63.100 0.142 0.000 0.806 198 P CB 1.943 33.791 31.700 0.248 0.000 0.984 199 V N 3.579 123.512 119.914 0.032 0.000 2.357 199 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 199 V C 0.106 176.164 176.094 -0.060 0.000 1.015 199 V CA -0.617 61.644 62.300 -0.066 0.000 0.827 199 V CB 1.754 33.447 31.823 -0.216 0.000 1.018 199 V HN 0.271 nan 8.190 nan 0.000 0.432 200 V N 4.015 123.905 119.914 -0.039 0.000 2.398 200 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 200 V C -0.144 175.921 176.094 -0.048 0.000 1.026 200 V CA -0.347 61.910 62.300 -0.071 0.000 0.868 200 V CB 1.625 33.386 31.823 -0.104 0.000 0.982 200 V HN 0.937 nan 8.190 nan 0.000 0.443 201 c N 4.598 123.164 118.600 -0.058 0.000 2.364 201 c HA 0.478 5.048 4.570 -0.000 0.000 0.324 201 c C 0.772 174.841 174.090 -0.035 0.000 1.234 201 c CA -1.123 55.180 56.329 -0.042 0.000 1.417 201 c CB 0.356 42.836 42.510 -0.051 0.000 2.101 201 c HN 0.974 nan 8.230 nan 0.000 0.466 202 N N 1.753 120.441 118.700 -0.020 0.000 2.727 202 N HA -0.215 4.525 4.740 -0.000 0.000 0.249 202 N C 1.116 176.611 175.510 -0.024 0.000 1.048 202 N CA 1.520 54.561 53.050 -0.015 0.000 0.714 202 N CB -0.855 37.623 38.487 -0.015 0.000 0.959 202 N HN 1.582 nan 8.380 nan 0.000 0.544 203 G N -0.946 107.835 108.800 -0.032 0.000 2.184 203 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.264 203 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.264 203 G C 0.036 174.879 174.900 -0.095 0.000 0.975 203 G CA 1.130 46.198 45.100 -0.054 0.000 0.642 203 G HN 0.623 nan 8.290 nan 0.000 0.536 210 Q N 2.524 122.304 119.800 -0.033 0.000 2.350 210 Q HA 0.526 4.866 4.340 -0.000 0.000 0.225 210 Q C 0.536 176.544 176.000 0.014 0.000 0.878 210 Q CA 0.781 56.577 55.803 -0.011 0.000 0.935 210 Q CB 1.943 30.659 28.738 -0.036 0.000 1.099 210 Q HN 0.779 nan 8.270 nan 0.000 0.527 211 G N 0.163 108.969 108.800 0.010 0.000 2.692 211 G HA2 0.669 4.628 3.960 -0.000 0.000 0.291 211 G HA3 0.669 4.628 3.960 -0.000 0.000 0.291 211 G C -1.467 173.507 174.900 0.123 0.000 1.423 211 G CA -0.557 44.584 45.100 0.068 0.000 0.843 211 G HN 0.015 nan 8.290 nan 0.000 0.486 212 I N 0.725 121.419 120.570 0.206 0.000 2.466 212 I HA 0.255 4.425 4.170 -0.000 0.000 0.289 212 I C 0.024 176.306 176.117 0.276 0.000 1.026 212 I CA -1.055 60.359 61.300 0.190 0.000 1.078 212 I CB 2.389 40.445 38.000 0.092 0.000 1.249 212 I HN 0.179 nan 8.210 nan 0.000 0.429 213 V N 5.174 125.249 119.914 0.268 0.000 2.509 213 V HA -0.044 4.076 4.120 -0.000 0.000 0.297 213 V C 0.858 176.980 176.094 0.047 0.000 1.014 213 V CA 0.818 63.168 62.300 0.083 0.000 1.127 213 V CB 0.740 32.637 31.823 0.125 0.000 0.925 213 V HN 0.973 nan 8.190 nan 0.000 0.480 214 S N 4.949 120.603 115.700 -0.077 0.000 3.066 214 S HA 0.342 4.812 4.470 -0.000 0.000 0.235 214 S C 0.019 174.833 174.600 0.357 0.000 0.995 214 S CA 0.107 58.444 58.200 0.228 0.000 0.835 214 S CB 0.517 63.887 63.200 0.284 0.000 0.814 214 S HN 0.894 nan 8.310 nan 0.000 0.594 215 W N -0.251 120.989 121.300 -0.099 0.000 2.826 215 W HA 0.615 5.275 4.660 -0.000 0.000 0.410 215 W C -0.539 175.821 176.519 -0.265 0.000 1.128 215 W CA -0.432 56.825 57.345 -0.146 0.000 1.176 215 W CB 0.276 29.633 29.460 -0.172 0.000 1.475 215 W HN 0.584 nan 8.180 nan 0.000 0.588 216 G N -0.302 108.492 108.800 -0.010 0.000 2.338 216 G HA2 0.410 4.370 3.960 -0.000 0.000 0.295 216 G HA3 0.410 4.370 3.960 -0.000 0.000 0.295 216 G C -2.781 172.175 174.900 0.094 0.000 1.461 216 G CA -0.829 44.108 45.100 -0.271 0.000 0.817 216 G HN 0.945 nan 8.290 nan 0.000 0.556 220 c N 0.638 119.230 118.600 -0.014 0.000 3.236 220 c HA 0.753 5.323 4.570 -0.000 0.000 0.208 220 c C -0.466 173.656 174.090 0.054 0.000 1.879 220 c CA -0.309 56.038 56.329 0.030 0.000 1.262 220 c CB -2.024 40.501 42.510 0.025 0.000 2.186 220 c HN 0.593 nan 8.230 nan 0.000 0.552 221 L N 0.043 121.339 121.223 0.121 0.000 3.285 221 L HA 0.226 4.566 4.340 -0.000 0.000 0.232 221 L C -2.878 174.077 176.870 0.141 0.000 0.996 221 L CA -0.971 53.947 54.840 0.131 0.000 1.046 221 L CB 1.547 43.713 42.059 0.178 0.000 1.549 221 L HN -0.089 nan 8.230 nan 0.000 0.427 222 P HA 0.148 nan 4.420 nan 0.000 0.267 222 P C -0.397 176.958 177.300 0.092 0.000 1.200 222 P CA 0.529 63.686 63.100 0.094 0.000 0.772 222 P CB 0.359 32.101 31.700 0.069 0.000 0.855 223 D N -0.155 120.288 120.400 0.070 0.000 2.978 223 D HA -0.162 4.477 4.640 -0.000 0.000 0.205 223 D C -0.375 175.934 176.300 0.016 0.000 1.093 223 D CA 1.125 55.139 54.000 0.023 0.000 1.006 223 D CB -1.465 39.327 40.800 -0.013 0.000 1.116 223 D HN 0.508 nan 8.370 nan 0.000 0.419 224 N N 1.072 119.849 118.700 0.128 0.000 2.790 224 N HA 0.180 4.920 4.740 -0.000 0.000 0.256 224 N C -2.590 173.110 175.510 0.316 0.000 1.409 224 N CA -0.718 52.490 53.050 0.263 0.000 0.799 224 N CB 2.101 40.848 38.487 0.433 0.000 1.170 224 N HN 0.128 nan 8.380 nan 0.000 0.507 225 P HA 0.094 nan 4.420 nan 0.000 0.272 225 P C 0.587 177.977 177.300 0.149 0.000 1.230 225 P CA 0.010 63.232 63.100 0.205 0.000 0.788 225 P CB 1.059 32.847 31.700 0.146 0.000 0.949 226 G N 0.227 109.076 108.800 0.081 0.000 2.544 226 G HA2 0.390 4.350 3.960 -0.000 0.000 0.242 226 G HA3 0.390 4.350 3.960 -0.000 0.000 0.242 226 G C -0.557 174.167 174.900 -0.294 0.000 1.247 226 G CA -0.387 44.625 45.100 -0.147 0.000 0.840 226 G HN 0.357 nan 8.290 nan 0.000 0.578 227 V N 1.471 120.892 119.914 -0.821 0.000 2.459 227 V HA 0.487 4.606 4.120 -0.000 0.000 0.295 227 V C -0.905 174.714 176.094 -0.792 0.000 1.029 227 V CA -0.585 61.212 62.300 -0.838 0.000 0.874 227 V CB 0.874 31.661 31.823 -1.726 0.000 0.985 227 V HN 0.653 nan 8.190 nan 0.000 0.438 228 Y N 0.644 120.827 120.300 -0.194 0.000 2.536 228 Y HA 0.492 5.042 4.550 -0.000 0.000 0.347 228 Y C 0.765 176.682 175.900 0.029 0.000 1.000 228 Y CA -0.957 57.113 58.100 -0.050 0.000 1.051 228 Y CB 1.951 40.391 38.460 -0.032 0.000 1.259 228 Y HN 0.510 nan 8.280 nan 0.000 0.468 229 T N 2.224 116.901 114.554 0.206 0.000 2.870 229 T HA 0.067 4.416 4.350 -0.000 0.000 0.300 229 T C -0.044 174.773 174.700 0.196 0.000 0.989 229 T CA -0.510 61.696 62.100 0.176 0.000 1.139 229 T CB 0.195 69.105 68.868 0.070 0.000 0.920 229 T HN 0.368 nan 8.240 nan 0.000 0.537 230 K N 3.911 124.449 120.400 0.230 0.000 2.171 230 K HA 0.190 4.510 4.320 -0.000 0.000 0.274 230 K C 1.072 177.835 176.600 0.271 0.000 1.110 230 K CA -0.328 56.076 56.287 0.194 0.000 0.952 230 K CB -0.128 32.458 32.500 0.143 0.000 1.309 230 K HN 0.391 nan 8.250 nan 0.000 0.414 231 V N 3.328 123.371 119.914 0.215 0.000 2.469 231 V HA -0.356 3.764 4.120 -0.000 0.000 0.251 231 V C 2.311 178.542 176.094 0.229 0.000 1.064 231 V CA 1.901 64.352 62.300 0.251 0.000 1.066 231 V CB -1.080 30.826 31.823 0.138 0.000 0.667 231 V HN 1.002 nan 8.190 nan 0.000 0.461 232 c N 0.228 118.901 118.600 0.122 0.000 2.409 232 c HA -0.066 4.504 4.570 -0.000 0.000 0.288 232 c C 2.146 176.248 174.090 0.020 0.000 1.395 232 c CA 0.622 56.989 56.329 0.064 0.000 1.792 232 c CB -1.723 40.805 42.510 0.029 0.000 1.847 232 c HN 0.564 nan 8.230 nan 0.000 0.534 233 N N -0.231 118.447 118.700 -0.037 0.000 2.467 233 N HA 0.100 4.840 4.740 -0.000 0.000 0.184 233 N C 0.506 175.732 175.510 -0.473 0.000 1.106 233 N CA 0.774 53.648 53.050 -0.294 0.000 0.892 233 N CB -0.274 37.913 38.487 -0.500 0.000 0.969 233 N HN 0.788 nan 8.380 nan 0.000 0.454 234 Y N -1.523 118.829 120.300 0.086 0.000 2.588 234 Y HA 0.265 4.815 4.550 -0.000 0.000 0.247 234 Y C 1.699 177.727 175.900 0.213 0.000 1.157 234 Y CA -0.281 57.924 58.100 0.175 0.000 1.215 234 Y CB 0.235 38.808 38.460 0.188 0.000 1.245 234 Y HN -0.214 nan 8.280 nan 0.000 0.534 235 V N 0.268 120.315 119.914 0.221 0.000 2.324 235 V HA -0.326 3.794 4.120 -0.000 0.000 0.250 235 V C 1.790 177.959 176.094 0.124 0.000 1.060 235 V CA 2.337 64.725 62.300 0.147 0.000 1.042 235 V CB -0.231 31.638 31.823 0.076 0.000 0.650 235 V HN 0.414 nan 8.190 nan 0.000 0.450 236 D N -1.440 119.036 120.400 0.126 0.000 2.097 236 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 236 D C 1.753 178.134 176.300 0.135 0.000 0.989 236 D CA 1.551 55.609 54.000 0.097 0.000 0.827 236 D CB -0.267 40.584 40.800 0.085 0.000 0.966 236 D HN 0.672 nan 8.370 nan 0.000 0.456 237 W N 1.910 123.253 121.300 0.071 0.000 2.335 237 W HA -0.147 4.513 4.660 0.000 0.000 0.311 237 W C 2.131 178.664 176.519 0.024 0.000 1.213 237 W CA 1.209 58.604 57.345 0.084 0.000 1.274 237 W CB -0.487 29.110 29.460 0.229 0.000 1.148 237 W HN -0.135 nan 8.180 nan 0.000 0.498 238 I N 0.535 121.160 120.570 0.092 0.000 2.127 238 I HA -0.410 3.760 4.170 -0.000 0.000 0.241 238 I C 2.577 178.472 176.117 -0.370 0.000 1.075 238 I CA 1.991 63.164 61.300 -0.210 0.000 1.334 238 I CB -0.848 37.169 38.000 0.029 0.000 1.040 238 I HN 0.118 nan 8.210 nan 0.000 0.405 239 Q N 0.307 119.980 119.800 -0.213 0.000 2.084 239 Q HA -0.219 4.121 4.340 -0.000 0.000 0.202 239 Q C 1.872 177.712 176.000 -0.267 0.000 0.978 239 Q CA 1.583 57.249 55.803 -0.228 0.000 0.844 239 Q CB -0.113 28.552 28.738 -0.122 0.000 0.898 239 Q HN 0.477 nan 8.270 nan 0.000 0.426 240 D N -0.141 120.116 120.400 -0.238 0.000 2.097 240 D HA -0.123 4.517 4.640 -0.000 0.000 0.195 240 D C 1.912 178.019 176.300 -0.321 0.000 0.989 240 D CA 1.603 55.471 54.000 -0.220 0.000 0.827 240 D CB -0.412 40.297 40.800 -0.152 0.000 0.966 240 D HN 0.177 nan 8.370 nan 0.000 0.456 241 T N 1.112 115.349 114.554 -0.528 0.000 2.720 241 T HA -0.087 4.263 4.350 -0.000 0.000 0.268 241 T C 2.223 176.586 174.700 -0.561 0.000 1.037 241 T CA 0.607 62.354 62.100 -0.589 0.000 1.144 241 T CB -0.225 68.061 68.868 -0.970 0.000 0.864 241 T HN 0.162 nan 8.240 nan 0.000 0.444 242 I N 1.188 121.298 120.570 -0.766 0.000 2.286 242 I HA -0.171 3.999 4.170 -0.000 0.000 0.248 242 I C 2.879 178.767 176.117 -0.383 0.000 1.115 242 I CA 1.076 61.802 61.300 -0.957 0.000 1.392 242 I CB -0.421 36.954 38.000 -1.042 0.000 1.065 242 I HN 0.209 nan 8.210 nan 0.000 0.418 243 A N 0.531 123.188 122.820 -0.273 0.000 1.930 243 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 243 A C 2.372 179.914 177.584 -0.070 0.000 1.175 243 A CA 1.509 53.468 52.037 -0.131 0.000 0.627 243 A CB -0.564 18.366 19.000 -0.117 0.000 0.815 243 A HN 0.412 nan 8.150 nan 0.000 0.443 244 A N -0.887 121.878 122.820 -0.092 0.000 2.238 244 A HA 0.176 4.495 4.320 -0.000 0.000 0.208 244 A C 0.812 178.407 177.584 0.017 0.000 1.177 244 A CA 0.112 52.125 52.037 -0.040 0.000 0.804 244 A CB -0.186 18.777 19.000 -0.063 0.000 0.823 244 A HN 0.544 nan 8.150 nan 0.000 0.482 245 N N 0.000 118.746 118.700 0.076 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.163 53.050 0.187 0.000 0.885 245 N CB 0.000 38.679 38.487 0.320 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667