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 1ql7_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 0.000 176.102 176.117 -0.026 0.000 1.063 16 I CA 0.000 61.287 61.300 -0.022 0.000 1.566 16 I CB 0.000 37.958 38.000 -0.069 0.000 1.214 17 V N 3.809 123.724 119.914 0.002 0.000 2.472 17 V HA 0.676 4.795 4.120 -0.001 0.000 0.290 17 V C 1.159 177.261 176.094 0.013 0.000 1.037 17 V CA 0.459 62.759 62.300 -0.000 0.000 0.908 17 V CB 1.344 33.173 31.823 0.010 0.000 0.985 17 V HN 1.142 nan 8.190 nan 0.000 0.454 18 G N 3.408 112.210 108.800 0.002 0.000 2.168 18 G HA2 -0.171 3.789 3.960 -0.001 0.000 0.257 18 G HA3 -0.171 3.789 3.960 -0.001 0.000 0.257 18 G C 0.528 175.446 174.900 0.030 0.000 0.997 18 G CA 0.347 45.449 45.100 0.003 0.000 0.708 18 G HN 1.307 nan 8.290 nan 0.000 0.520 19 G N -0.754 108.062 108.800 0.027 0.000 2.543 19 G HA2 0.831 4.790 3.960 -0.001 0.000 0.267 19 G HA3 0.831 4.790 3.960 -0.001 0.000 0.267 19 G C -0.267 174.696 174.900 0.106 0.000 1.406 19 G CA -0.361 44.763 45.100 0.039 0.000 1.048 19 G HN 1.293 nan 8.290 nan 0.000 0.548 20 Y N -3.472 116.811 120.300 -0.027 0.000 2.638 20 Y HA 0.683 5.233 4.550 -0.001 0.000 0.339 20 Y C -0.150 175.727 175.900 -0.037 0.000 1.084 20 Y CA -1.395 56.689 58.100 -0.027 0.000 1.068 20 Y CB 0.589 39.036 38.460 -0.022 0.000 1.294 20 Y HN 0.405 nan 8.280 nan 0.000 0.480 21 T N 1.640 116.254 114.554 0.100 0.000 2.799 21 T HA 0.089 4.438 4.350 -0.001 0.000 0.296 21 T C 0.817 175.528 174.700 0.020 0.000 0.947 21 T CA -0.252 61.847 62.100 -0.003 0.000 1.141 21 T CB 0.257 69.153 68.868 0.047 0.000 0.891 21 T HN 0.911 nan 8.240 nan 0.000 0.533 22 c N 2.826 121.323 118.600 -0.172 0.000 2.413 22 c HA 0.317 4.887 4.570 -0.001 0.000 0.276 22 c C 1.698 175.803 174.090 0.025 0.000 1.236 22 c CA 0.567 56.820 56.329 -0.126 0.000 1.735 22 c CB -1.613 40.761 42.510 -0.228 0.000 2.031 22 c HN 1.237 nan 8.230 nan 0.000 0.474 23 G N -1.005 107.794 108.800 -0.002 0.000 2.742 23 G HA2 0.427 4.386 3.960 -0.001 0.000 0.686 23 G HA3 0.427 4.386 3.960 -0.001 0.000 0.686 23 G C -0.534 174.366 174.900 0.001 0.000 1.220 23 G CA -0.476 44.637 45.100 0.022 0.000 0.783 23 G HN 1.047 nan 8.290 nan 0.000 0.646 24 A N 1.246 124.076 122.820 0.017 0.000 2.561 24 A HA 0.503 4.822 4.320 -0.001 0.000 0.251 24 A C 1.371 178.959 177.584 0.007 0.000 1.062 24 A CA 1.296 53.346 52.037 0.022 0.000 0.761 24 A CB -0.614 18.404 19.000 0.031 0.000 0.986 24 A HN 2.189 nan 8.150 nan 0.000 0.510 25 N N 0.325 119.025 118.700 0.000 0.000 2.708 25 N HA -0.233 4.506 4.740 -0.001 0.000 0.251 25 N C 0.824 176.311 175.510 -0.038 0.000 1.123 25 N CA 1.482 54.521 53.050 -0.018 0.000 0.739 25 N CB -1.635 36.853 38.487 0.002 0.000 1.113 25 N HN 0.970 nan 8.380 nan 0.000 0.561 26 T N -4.430 110.094 114.554 -0.050 0.000 3.088 26 T HA 0.174 4.524 4.350 -0.001 0.000 0.259 26 T C 0.622 175.268 174.700 -0.090 0.000 1.122 26 T CA 0.546 62.623 62.100 -0.039 0.000 1.095 26 T CB 0.404 69.266 68.868 -0.009 0.000 0.930 26 T HN 0.057 nan 8.240 nan 0.000 0.508 27 V N 3.658 123.448 119.914 -0.206 0.000 2.361 27 V HA 0.286 4.405 4.120 -0.001 0.000 0.252 27 V C -1.550 174.223 176.094 -0.534 0.000 0.986 27 V CA -1.654 60.360 62.300 -0.477 0.000 1.033 27 V CB 1.151 32.661 31.823 -0.521 0.000 1.282 27 V HN 0.193 nan 8.190 nan 0.000 0.514 28 P HA -0.175 nan 4.420 nan 0.000 0.223 28 P C 0.996 178.254 177.300 -0.070 0.000 1.144 28 P CA 1.428 64.460 63.100 -0.114 0.000 0.783 28 P CB 0.070 31.777 31.700 0.011 0.000 0.771 29 Y N -1.540 118.780 120.300 0.033 0.000 2.500 29 Y HA 0.381 4.930 4.550 -0.001 0.000 0.270 29 Y C 1.253 177.185 175.900 0.054 0.000 1.134 29 Y CA -1.044 57.082 58.100 0.043 0.000 1.293 29 Y CB -1.339 37.143 38.460 0.036 0.000 1.063 29 Y HN -0.156 nan 8.280 nan 0.000 0.534 30 Q N 2.898 122.523 119.800 -0.292 0.000 2.289 30 Q HA 0.351 4.691 4.340 -0.001 0.000 0.273 30 Q C -0.449 175.618 176.000 0.112 0.000 1.029 30 Q CA -0.240 55.500 55.803 -0.104 0.000 0.896 30 Q CB 1.083 29.639 28.738 -0.303 0.000 1.182 30 Q HN 0.370 nan 8.270 nan 0.000 0.385 31 V N 1.164 121.194 119.914 0.193 0.000 2.864 31 V HA 0.812 4.931 4.120 -0.001 0.000 0.314 31 V C -0.760 175.519 176.094 0.308 0.000 1.073 31 V CA -0.660 61.768 62.300 0.214 0.000 0.956 31 V CB 2.174 34.072 31.823 0.125 0.000 1.023 31 V HN 0.723 nan 8.190 nan 0.000 0.435 32 S N 4.242 120.053 115.700 0.184 0.000 2.456 32 S HA 0.638 5.107 4.470 -0.001 0.000 0.316 32 S C -0.566 173.973 174.600 -0.103 0.000 1.089 32 S CA -0.728 57.531 58.200 0.098 0.000 1.101 32 S CB 0.298 63.314 63.200 -0.306 0.000 0.995 32 S HN 0.787 nan 8.310 nan 0.000 0.468 33 L N 5.746 126.779 121.223 -0.317 0.000 2.313 33 L HA 0.428 4.768 4.340 -0.001 0.000 0.282 33 L C 0.816 177.268 176.870 -0.696 0.000 1.092 33 L CA -0.468 54.012 54.840 -0.600 0.000 0.831 33 L CB 0.446 41.868 42.059 -1.061 0.000 1.159 33 L HN 0.666 nan 8.230 nan 0.000 0.442 38 G N 0.553 109.127 108.800 -0.377 0.000 2.218 38 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.216 38 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.216 38 G C -0.216 174.653 174.900 -0.053 0.000 0.994 38 G CA 0.612 45.613 45.100 -0.165 0.000 0.637 38 G HN 1.888 nan 8.290 nan 0.000 0.505 39 Y N -2.210 118.066 120.300 -0.040 0.000 2.702 39 Y HA 0.707 5.256 4.550 -0.001 0.000 0.336 39 Y C -0.462 175.453 175.900 0.025 0.000 1.203 39 Y CA -1.456 56.624 58.100 -0.034 0.000 1.072 39 Y CB 0.117 38.556 38.460 -0.035 0.000 1.327 39 Y HN 0.438 nan 8.280 nan 0.000 0.456 40 H N 2.229 121.306 119.070 0.012 0.000 2.803 40 H HA 0.332 4.887 4.556 -0.001 0.000 0.330 40 H C -0.106 175.330 175.328 0.180 0.000 1.057 40 H CA 0.167 56.169 56.048 -0.075 0.000 1.458 40 H CB 0.594 30.255 29.762 -0.168 0.000 1.470 40 H HN 0.673 nan 8.280 nan 0.000 0.560 41 F N 0.855 120.450 119.950 -0.592 0.000 2.819 41 F HA 0.443 4.969 4.527 -0.002 0.000 0.325 41 F C -0.430 175.125 175.800 -0.409 0.000 1.041 41 F CA -0.663 57.141 58.000 -0.327 0.000 1.184 41 F CB 0.113 39.062 39.000 -0.085 0.000 1.019 41 F HN 0.471 nan 8.300 nan 0.000 0.590 42 c N 0.568 118.513 118.600 -1.092 0.000 3.312 42 c HA 0.763 5.332 4.570 -0.001 0.000 0.332 42 c C 0.606 174.534 174.090 -0.269 0.000 1.340 42 c CA -0.536 55.478 56.329 -0.525 0.000 1.265 42 c CB 1.170 43.424 42.510 -0.426 0.000 1.563 42 c HN 0.699 nan 8.230 nan 0.000 0.471 43 G N -0.142 108.694 108.800 0.059 0.000 2.613 43 G HA2 0.835 4.794 3.960 -0.001 0.000 0.303 43 G HA3 0.835 4.794 3.960 -0.001 0.000 0.303 43 G C -0.298 174.644 174.900 0.070 0.000 1.312 43 G CA 0.165 45.391 45.100 0.210 0.000 1.036 43 G HN 1.453 nan 8.290 nan 0.000 0.513 44 G N -1.907 106.963 108.800 0.116 0.000 2.559 44 G HA2 0.517 4.476 3.960 -0.001 0.000 0.291 44 G HA3 0.517 4.476 3.960 -0.001 0.000 0.291 44 G C -1.416 173.574 174.900 0.150 0.000 1.424 44 G CA -0.301 44.857 45.100 0.096 0.000 0.786 44 G HN 0.866 nan 8.290 nan 0.000 0.485 45 S N -0.552 115.244 115.700 0.159 0.000 2.532 45 S HA 0.501 4.971 4.470 -0.001 0.000 0.299 45 S C -0.772 173.937 174.600 0.182 0.000 1.105 45 S CA -0.495 57.837 58.200 0.219 0.000 1.018 45 S CB 1.685 64.999 63.200 0.189 0.000 1.021 45 S HN 0.741 nan 8.310 nan 0.000 0.483 46 L N 5.093 126.438 121.223 0.203 0.000 2.369 46 L HA 0.402 4.741 4.340 -0.001 0.000 0.279 46 L C 0.686 177.646 176.870 0.149 0.000 1.108 46 L CA 0.211 55.150 54.840 0.165 0.000 0.852 46 L CB -0.015 42.136 42.059 0.154 0.000 1.169 46 L HN 0.809 nan 8.230 nan 0.000 0.452 47 I N 1.241 121.896 120.570 0.141 0.000 3.783 47 I HA 0.384 4.554 4.170 -0.001 0.000 0.310 47 I C -0.042 176.136 176.117 0.101 0.000 1.274 47 I CA -0.093 61.267 61.300 0.101 0.000 1.294 47 I CB -0.196 37.854 38.000 0.083 0.000 1.051 47 I HN 0.716 nan 8.210 nan 0.000 0.435 48 N N -0.674 118.112 118.700 0.142 0.000 3.355 48 N HA 0.068 4.807 4.740 -0.001 0.000 0.238 48 N C 0.395 175.989 175.510 0.140 0.000 1.466 48 N CA -0.104 53.026 53.050 0.134 0.000 0.882 48 N CB 0.562 39.134 38.487 0.142 0.000 1.406 48 N HN -0.090 nan 8.380 nan 0.000 0.500 49 S N -0.962 114.804 115.700 0.109 0.000 2.420 49 S HA -0.248 4.221 4.470 -0.001 0.000 0.237 49 S C 0.831 175.460 174.600 0.049 0.000 1.023 49 S CA 1.500 59.744 58.200 0.074 0.000 0.991 49 S CB -0.547 62.687 63.200 0.055 0.000 0.792 49 S HN 0.680 nan 8.310 nan 0.000 0.488 50 Q N -1.258 118.588 119.800 0.076 0.000 2.189 50 Q HA 0.300 4.639 4.340 -0.001 0.000 0.223 50 Q C -1.086 174.713 176.000 -0.336 0.000 0.828 50 Q CA -0.273 55.462 55.803 -0.114 0.000 0.967 50 Q CB 0.586 29.239 28.738 -0.142 0.000 1.139 50 Q HN 0.616 nan 8.270 nan 0.000 0.497 51 W N 0.368 121.671 121.300 0.004 0.000 2.785 51 W HA 0.573 5.232 4.660 -0.001 0.000 0.333 51 W C -0.864 175.665 176.519 0.017 0.000 1.062 51 W CA -0.675 56.671 57.345 0.000 0.000 1.233 51 W CB 1.433 30.879 29.460 -0.023 0.000 1.413 51 W HN -0.352 nan 8.180 nan 0.000 0.489 52 V N 3.592 123.648 119.914 0.236 0.000 2.604 52 V HA 0.562 4.682 4.120 -0.001 0.000 0.305 52 V C -0.575 175.633 176.094 0.191 0.000 1.043 52 V CA -1.113 61.289 62.300 0.169 0.000 0.888 52 V CB 1.797 33.676 31.823 0.094 0.000 0.995 52 V HN 0.289 nan 8.190 nan 0.000 0.429 53 V N 3.425 123.434 119.914 0.159 0.000 2.483 53 V HA 0.784 4.903 4.120 -0.001 0.000 0.295 53 V C 0.115 176.275 176.094 0.109 0.000 1.035 53 V CA 0.064 62.452 62.300 0.146 0.000 0.896 53 V CB 1.774 33.676 31.823 0.133 0.000 0.986 53 V HN 0.961 nan 8.190 nan 0.000 0.447 54 S N 2.480 118.231 115.700 0.085 0.000 2.776 54 S HA 0.848 5.318 4.470 -0.001 0.000 0.292 54 S C -0.620 173.970 174.600 -0.016 0.000 1.187 54 S CA 0.054 58.273 58.200 0.030 0.000 0.834 54 S CB 1.710 64.912 63.200 0.004 0.000 1.199 54 S HN 1.169 nan 8.310 nan 0.000 0.514 55 A N 0.805 123.566 122.820 -0.099 0.000 2.363 55 A HA 0.689 5.008 4.320 -0.001 0.000 0.270 55 A C 1.250 178.691 177.584 -0.238 0.000 1.121 55 A CA 0.247 52.176 52.037 -0.179 0.000 0.800 55 A CB 0.137 18.938 19.000 -0.333 0.000 1.052 55 A HN 1.367 nan 8.150 nan 0.000 0.493 56 A N 1.275 123.895 122.820 -0.334 0.000 2.019 56 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 56 A C 1.759 179.104 177.584 -0.398 0.000 1.164 56 A CA 1.723 53.455 52.037 -0.509 0.000 0.644 56 A CB -0.968 17.331 19.000 -1.168 0.000 0.805 56 A HN 1.097 nan 8.150 nan 0.000 0.449 57 H N -2.249 116.650 119.070 -0.285 0.000 2.561 57 H HA -0.021 4.534 4.556 -0.001 0.000 0.278 57 H C 1.192 176.587 175.328 0.112 0.000 1.014 57 H CA 1.243 57.310 56.048 0.033 0.000 1.211 57 H CB -0.478 29.369 29.762 0.141 0.000 1.365 57 H HN 0.400 nan 8.280 nan 0.000 0.594 58 c N 1.140 119.623 118.600 -0.195 0.000 2.697 58 c HA 0.079 4.649 4.570 -0.001 0.000 0.267 58 c C 0.746 174.939 174.090 0.173 0.000 1.278 58 c CA -0.715 55.623 56.329 0.014 0.000 1.708 58 c CB -2.171 40.294 42.510 -0.076 0.000 1.860 58 c HN 0.572 nan 8.230 nan 0.000 0.589 59 Y N 3.044 123.361 120.300 0.028 0.000 2.717 59 Y HA 0.265 4.815 4.550 -0.000 0.000 0.330 59 Y C 0.340 176.244 175.900 0.006 0.000 1.217 59 Y CA 0.977 59.099 58.100 0.037 0.000 1.506 59 Y CB 0.048 38.520 38.460 0.020 0.000 1.268 59 Y HN 0.235 nan 8.280 nan 0.000 0.561 60 K N 3.068 122.853 120.400 -1.024 0.000 2.575 60 K HA 0.383 4.702 4.320 -0.001 0.000 0.279 60 K C -1.254 174.845 176.600 -0.834 0.000 0.969 60 K CA -0.798 54.963 56.287 -0.876 0.000 0.868 60 K CB 1.782 33.856 32.500 -0.711 0.000 1.457 60 K HN 0.697 nan 8.250 nan 0.000 0.426 61 S N -0.465 114.914 115.700 -0.535 0.000 2.616 61 S HA 0.588 5.057 4.470 -0.001 0.000 0.277 61 S C 0.670 175.145 174.600 -0.208 0.000 1.234 61 S CA 0.133 58.167 58.200 -0.277 0.000 1.028 61 S CB 1.360 64.478 63.200 -0.135 0.000 0.988 61 S HN 0.972 nan 8.310 nan 0.000 0.522 62 G N 1.054 109.777 108.800 -0.128 0.000 2.272 62 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.280 62 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.280 62 G C -0.206 174.630 174.900 -0.106 0.000 1.067 62 G CA -0.013 45.023 45.100 -0.108 0.000 0.902 62 G HN 0.800 nan 8.290 nan 0.000 0.500 63 I N 0.108 120.635 120.570 -0.072 0.000 2.395 63 I HA 0.265 4.434 4.170 -0.001 0.000 0.289 63 I C 0.686 176.784 176.117 -0.031 0.000 1.023 63 I CA -0.188 61.113 61.300 0.001 0.000 1.350 63 I CB 1.514 39.550 38.000 0.059 0.000 1.409 63 I HN 0.307 nan 8.210 nan 0.000 0.507 64 Q N 6.169 125.940 119.800 -0.049 0.000 2.333 64 Q HA 0.408 4.747 4.340 -0.001 0.000 0.265 64 Q C -1.454 174.498 176.000 -0.080 0.000 0.989 64 Q CA -0.692 55.068 55.803 -0.073 0.000 0.842 64 Q CB 1.944 30.610 28.738 -0.119 0.000 1.262 64 Q HN 0.476 nan 8.270 nan 0.000 0.451 65 V N 5.260 125.150 119.914 -0.040 0.000 2.461 65 V HA 0.332 4.451 4.120 -0.001 0.000 0.275 65 V C -0.009 176.107 176.094 0.037 0.000 1.047 65 V CA -0.186 62.100 62.300 -0.023 0.000 0.955 65 V CB 1.047 32.866 31.823 -0.005 0.000 0.988 65 V HN 0.715 nan 8.190 nan 0.000 0.471 66 R N 5.626 126.144 120.500 0.029 0.000 2.288 66 R HA 0.619 4.959 4.340 -0.001 0.000 0.326 66 R C -0.891 175.500 176.300 0.153 0.000 0.959 66 R CA -0.462 55.734 56.100 0.159 0.000 0.834 66 R CB 1.154 31.448 30.300 -0.010 0.000 1.157 66 R HN 0.584 nan 8.270 nan 0.000 0.470 70 E N 0.378 120.673 120.200 0.158 0.000 2.313 70 E HA 0.438 4.787 4.350 -0.001 0.000 0.272 70 E C 0.071 176.867 176.600 0.327 0.000 1.038 70 E CA -0.234 56.280 56.400 0.190 0.000 0.863 70 E CB 2.648 32.390 29.700 0.071 0.000 1.060 70 E HN 0.214 nan 8.360 nan 0.000 0.402 71 D N 0.707 121.266 120.400 0.265 0.000 3.093 71 D HA -0.065 4.574 4.640 -0.001 0.000 0.206 71 D C -0.253 176.252 176.300 0.342 0.000 1.512 71 D CA -0.094 54.089 54.000 0.305 0.000 1.420 71 D CB 0.236 41.123 40.800 0.145 0.000 1.166 71 D HN 0.240 nan 8.370 nan 0.000 0.285 72 N N 1.253 120.047 118.700 0.156 0.000 2.420 72 N HA 0.119 4.858 4.740 -0.001 0.000 0.249 72 N C 1.238 176.729 175.510 -0.031 0.000 1.033 72 N CA -0.137 52.967 53.050 0.089 0.000 0.944 72 N CB 0.697 39.222 38.487 0.063 0.000 1.113 72 N HN 0.460 nan 8.380 nan 0.000 0.502 73 I N 0.345 120.790 120.570 -0.208 0.000 3.176 73 I HA 0.012 4.181 4.170 -0.001 0.000 0.275 73 I C 0.471 176.480 176.117 -0.181 0.000 1.298 73 I CA 0.669 61.754 61.300 -0.358 0.000 1.445 73 I CB -0.067 37.467 38.000 -0.777 0.000 1.075 73 I HN 0.194 nan 8.210 nan 0.000 0.482 74 N N 0.795 119.440 118.700 -0.091 0.000 2.236 74 N HA 0.237 4.976 4.740 -0.001 0.000 0.196 74 N C -0.251 175.254 175.510 -0.008 0.000 1.114 74 N CA 0.292 53.315 53.050 -0.044 0.000 0.859 74 N CB 1.596 40.069 38.487 -0.023 0.000 0.982 74 N HN 0.194 nan 8.380 nan 0.000 0.493 75 V N 1.182 121.099 119.914 0.006 0.000 2.588 75 V HA 0.318 4.438 4.120 -0.001 0.000 0.304 75 V C 0.113 176.234 176.094 0.044 0.000 1.042 75 V CA -0.900 61.415 62.300 0.025 0.000 0.877 75 V CB 2.657 34.495 31.823 0.024 0.000 0.996 75 V HN -0.292 nan 8.190 nan 0.000 0.425 76 V N 4.350 124.296 119.914 0.052 0.000 2.370 76 V HA 0.151 4.270 4.120 -0.001 0.000 0.257 76 V C 1.133 177.237 176.094 0.017 0.000 1.064 76 V CA 0.227 62.558 62.300 0.052 0.000 0.975 76 V CB 0.275 32.128 31.823 0.049 0.000 1.067 76 V HN 1.009 nan 8.190 nan 0.000 0.485 77 E N 3.613 123.821 120.200 0.013 0.000 2.479 77 E HA 0.219 4.568 4.350 -0.001 0.000 0.193 77 E C 1.720 178.312 176.600 -0.013 0.000 1.049 77 E CA 0.591 56.995 56.400 0.006 0.000 0.870 77 E CB 0.464 30.176 29.700 0.020 0.000 0.944 77 E HN 1.008 nan 8.360 nan 0.000 0.492 78 G N 1.726 110.503 108.800 -0.039 0.000 2.232 78 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.226 78 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.226 78 G C 0.708 175.565 174.900 -0.073 0.000 0.996 78 G CA 0.037 45.103 45.100 -0.056 0.000 0.626 78 G HN 0.211 nan 8.290 nan 0.000 0.509 79 N N 1.056 119.717 118.700 -0.064 0.000 2.214 79 N HA 0.218 4.957 4.740 -0.001 0.000 0.214 79 N C 0.056 175.510 175.510 -0.093 0.000 1.132 79 N CA 0.265 53.278 53.050 -0.062 0.000 0.856 79 N CB 0.692 39.165 38.487 -0.024 0.000 1.020 79 N HN 0.558 nan 8.380 nan 0.000 0.509 80 E N 0.989 121.084 120.200 -0.175 0.000 2.349 80 E HA 0.240 4.589 4.350 -0.001 0.000 0.265 80 E C -0.147 176.208 176.600 -0.409 0.000 1.064 80 E CA 0.131 56.363 56.400 -0.281 0.000 0.886 80 E CB 0.984 30.392 29.700 -0.487 0.000 1.036 80 E HN 0.034 nan 8.360 nan 0.000 0.413 81 Q N 1.729 121.357 119.800 -0.287 0.000 2.303 81 Q HA 0.326 4.666 4.340 -0.001 0.000 0.267 81 Q C -1.292 174.709 176.000 0.003 0.000 1.011 81 Q CA -0.552 55.134 55.803 -0.195 0.000 0.740 81 Q CB 1.056 29.756 28.738 -0.064 0.000 1.250 81 Q HN 0.379 nan 8.270 nan 0.000 0.458 82 F N 3.667 123.597 119.950 -0.034 0.000 2.334 82 F HA 0.499 5.025 4.527 -0.001 0.000 0.367 82 F C 0.064 175.839 175.800 -0.042 0.000 1.115 82 F CA -1.116 56.858 58.000 -0.043 0.000 1.116 82 F CB 0.435 39.407 39.000 -0.047 0.000 1.230 82 F HN 0.316 nan 8.300 nan 0.000 0.484 83 I N 2.129 122.783 120.570 0.139 0.000 2.436 83 I HA 0.316 4.486 4.170 -0.001 0.000 0.289 83 I C 0.030 176.154 176.117 0.011 0.000 1.010 83 I CA -0.599 60.730 61.300 0.048 0.000 1.098 83 I CB 1.915 39.923 38.000 0.013 0.000 1.266 83 I HN 0.316 nan 8.210 nan 0.000 0.434 84 S N 3.721 119.417 115.700 -0.008 0.000 2.585 84 S HA 0.515 4.984 4.470 -0.001 0.000 0.273 84 S C 0.325 174.893 174.600 -0.053 0.000 1.339 84 S CA -0.719 57.462 58.200 -0.031 0.000 1.028 84 S CB 1.301 64.482 63.200 -0.031 0.000 0.906 84 S HN 0.713 nan 8.310 nan 0.000 0.528 85 A N 1.574 124.359 122.820 -0.058 0.000 2.388 85 A HA 0.465 4.784 4.320 -0.001 0.000 0.257 85 A C 1.202 178.737 177.584 -0.082 0.000 1.095 85 A CA -0.274 51.714 52.037 -0.081 0.000 0.791 85 A CB 0.192 19.157 19.000 -0.057 0.000 1.029 85 A HN 0.887 nan 8.150 nan 0.000 0.489 86 S N 1.050 116.677 115.700 -0.121 0.000 2.468 86 S HA 0.208 4.678 4.470 -0.001 0.000 0.226 86 S C 0.559 175.113 174.600 -0.076 0.000 1.051 86 S CA 0.634 58.774 58.200 -0.100 0.000 0.943 86 S CB -0.033 63.087 63.200 -0.133 0.000 0.810 86 S HN 0.782 nan 8.310 nan 0.000 0.509 87 K N 0.534 120.871 120.400 -0.105 0.000 2.542 87 K HA 0.541 4.861 4.320 -0.001 0.000 0.259 87 K C -1.836 174.767 176.600 0.004 0.000 0.932 87 K CA -0.362 55.905 56.287 -0.033 0.000 0.820 87 K CB 2.116 34.601 32.500 -0.026 0.000 1.345 87 K HN 0.124 nan 8.250 nan 0.000 0.432 88 S N 3.399 119.163 115.700 0.108 0.000 2.482 88 S HA 0.587 5.057 4.470 -0.001 0.000 0.303 88 S C -0.686 174.044 174.600 0.217 0.000 1.091 88 S CA -0.696 57.616 58.200 0.188 0.000 1.057 88 S CB 0.792 64.164 63.200 0.286 0.000 1.031 88 S HN 0.470 nan 8.310 nan 0.000 0.485 89 I N 2.945 123.669 120.570 0.258 0.000 2.466 89 I HA 0.307 4.476 4.170 -0.001 0.000 0.279 89 I C -0.621 175.690 176.117 0.322 0.000 1.033 89 I CA -0.708 60.753 61.300 0.269 0.000 1.123 89 I CB 1.493 39.670 38.000 0.294 0.000 1.237 89 I HN 0.252 nan 8.210 nan 0.000 0.460 90 V N 4.955 124.984 119.914 0.192 0.000 2.732 90 V HA 0.098 4.217 4.120 -0.001 0.000 0.297 90 V C 0.722 176.915 176.094 0.166 0.000 1.060 90 V CA -0.408 61.971 62.300 0.132 0.000 1.038 90 V CB 1.086 32.892 31.823 -0.028 0.000 1.003 90 V HN 0.609 nan 8.190 nan 0.000 0.481 91 H N 7.412 126.440 119.070 -0.070 0.000 3.094 91 H HA 0.011 4.566 4.556 -0.002 0.000 0.320 91 H C -1.402 173.828 175.328 -0.163 0.000 1.000 91 H CA -0.886 54.903 56.048 -0.430 0.000 1.413 91 H CB 1.538 30.902 29.762 -0.664 0.000 1.405 91 H HN 0.418 nan 8.280 nan 0.000 0.586 92 P HA -0.121 nan 4.420 nan 0.000 0.217 92 P C 0.625 177.887 177.300 -0.064 0.000 1.148 92 P CA 1.113 64.055 63.100 -0.265 0.000 0.828 92 P CB 0.333 31.854 31.700 -0.299 0.000 0.783 93 S N -1.928 113.856 115.700 0.141 0.000 2.582 93 S HA 0.081 4.551 4.470 -0.001 0.000 0.234 93 S C 0.230 174.956 174.600 0.209 0.000 0.961 93 S CA -0.614 57.712 58.200 0.209 0.000 0.953 93 S CB -0.896 62.433 63.200 0.215 0.000 0.800 93 S HN 0.100 nan 8.310 nan 0.000 0.471 94 Y N 3.963 124.328 120.300 0.108 0.000 2.632 94 Y HA 0.226 4.777 4.550 0.001 0.000 0.329 94 Y C 0.089 175.989 175.900 0.000 0.000 1.174 94 Y CA -0.617 57.498 58.100 0.025 0.000 1.469 94 Y CB 0.089 38.558 38.460 0.015 0.000 1.242 94 Y HN 0.076 nan 8.280 nan 0.000 0.540 95 N N 3.967 122.295 118.700 -0.620 0.000 2.518 95 N HA 0.064 4.804 4.740 -0.001 0.000 0.254 95 N C 0.310 175.288 175.510 -0.886 0.000 0.979 95 N CA 0.286 52.969 53.050 -0.612 0.000 0.930 95 N CB 1.258 39.578 38.487 -0.278 0.000 1.152 95 N HN 0.783 nan 8.380 nan 0.000 0.505 96 S N 2.688 117.817 115.700 -0.952 0.000 2.469 96 S HA -0.093 4.376 4.470 -0.001 0.000 0.238 96 S C 1.141 175.566 174.600 -0.293 0.000 0.998 96 S CA 0.788 58.660 58.200 -0.547 0.000 0.957 96 S CB -0.188 62.872 63.200 -0.233 0.000 0.764 96 S HN 0.642 nan 8.310 nan 0.000 0.514 97 N N 1.389 119.917 118.700 -0.286 0.000 2.220 97 N HA -0.038 4.702 4.740 -0.001 0.000 0.182 97 N C 1.835 177.182 175.510 -0.271 0.000 1.023 97 N CA 1.505 54.419 53.050 -0.227 0.000 0.856 97 N CB -0.226 38.155 38.487 -0.177 0.000 0.997 97 N HN 0.683 nan 8.380 nan 0.000 0.429 98 T N -1.296 113.098 114.554 -0.266 0.000 3.065 98 T HA 0.229 4.578 4.350 -0.001 0.000 0.252 98 T C 0.939 175.450 174.700 -0.316 0.000 1.099 98 T CA -0.102 61.834 62.100 -0.274 0.000 1.063 98 T CB 0.055 68.823 68.868 -0.166 0.000 0.948 98 T HN 0.160 nan 8.240 nan 0.000 0.506 99 L N 0.053 121.121 121.223 -0.258 0.000 4.496 99 L HA -0.163 4.177 4.340 -0.001 0.000 0.419 99 L C 0.082 177.008 176.870 0.094 0.000 1.139 99 L CA 0.188 54.983 54.840 -0.074 0.000 0.975 99 L CB -2.288 39.602 42.059 -0.280 0.000 2.099 99 L HN 0.447 nan 8.230 nan 0.000 0.818 100 N N 1.541 120.249 118.700 0.015 0.000 2.513 100 N HA 0.178 4.918 4.740 -0.001 0.000 0.268 100 N C 0.661 176.250 175.510 0.130 0.000 1.180 100 N CA 1.020 54.117 53.050 0.077 0.000 0.948 100 N CB 0.258 38.757 38.487 0.020 0.000 1.083 100 N HN 0.280 nan 8.380 nan 0.000 0.455 101 N N 0.307 119.082 118.700 0.126 0.000 2.783 101 N HA -0.218 4.522 4.740 -0.001 0.000 0.247 101 N C -1.519 173.981 175.510 -0.016 0.000 1.089 101 N CA 0.420 53.449 53.050 -0.035 0.000 0.690 101 N CB -0.967 37.432 38.487 -0.146 0.000 0.991 101 N HN 0.589 nan 8.380 nan 0.000 0.552 102 D N 1.374 121.810 120.400 0.060 0.000 2.545 102 D HA 0.359 4.998 4.640 -0.001 0.000 0.227 102 D C -0.393 175.790 176.300 -0.196 0.000 1.150 102 D CA 0.257 54.257 54.000 0.000 0.000 1.046 102 D CB 0.009 40.934 40.800 0.208 0.000 1.098 102 D HN 0.467 nan 8.370 nan 0.000 0.502 103 I N 1.997 122.381 120.570 -0.309 0.000 2.752 103 I HA 0.424 4.594 4.170 -0.001 0.000 0.295 103 I C -1.895 174.194 176.117 -0.046 0.000 1.219 103 I CA -0.892 60.275 61.300 -0.220 0.000 1.030 103 I CB 1.773 39.504 38.000 -0.448 0.000 1.259 103 I HN 0.158 nan 8.210 nan 0.000 0.423 104 M N 7.720 127.385 119.600 0.108 0.000 2.421 104 M HA 0.530 5.010 4.480 -0.001 0.000 0.287 104 M C -2.302 174.165 176.300 0.278 0.000 1.183 104 M CA -0.634 54.803 55.300 0.229 0.000 0.916 104 M CB 2.255 34.922 32.600 0.112 0.000 1.701 104 M HN 0.533 nan 8.290 nan 0.000 0.470 105 L N 5.081 126.506 121.223 0.336 0.000 2.317 105 L HA 0.640 4.979 4.340 -0.001 0.000 0.281 105 L C -1.074 175.997 176.870 0.336 0.000 1.024 105 L CA -0.741 54.292 54.840 0.322 0.000 0.810 105 L CB 2.026 44.218 42.059 0.221 0.000 1.240 105 L HN 0.684 nan 8.230 nan 0.000 0.427 106 I N 3.218 123.951 120.570 0.272 0.000 2.447 106 I HA 0.314 4.484 4.170 -0.001 0.000 0.287 106 I C -0.289 175.700 176.117 -0.213 0.000 1.023 106 I CA -0.570 60.768 61.300 0.063 0.000 1.083 106 I CB 1.979 40.003 38.000 0.040 0.000 1.245 106 I HN 0.502 nan 8.210 nan 0.000 0.434 107 K N 6.949 126.998 120.400 -0.584 0.000 2.172 107 K HA 0.550 4.869 4.320 -0.001 0.000 0.276 107 K C -0.793 175.484 176.600 -0.538 0.000 1.013 107 K CA -0.557 55.051 56.287 -1.131 0.000 0.913 107 K CB 1.028 32.667 32.500 -1.434 0.000 1.055 107 K HN 0.558 nan 8.250 nan 0.000 0.461 108 L N 4.317 125.266 121.223 -0.456 0.000 2.395 108 L HA 0.147 4.486 4.340 -0.001 0.000 0.269 108 L C 1.641 178.388 176.870 -0.206 0.000 1.133 108 L CA -0.118 54.579 54.840 -0.238 0.000 0.812 108 L CB 0.903 42.866 42.059 -0.160 0.000 1.125 108 L HN 0.789 nan 8.230 nan 0.000 0.452 109 K N 0.990 121.313 120.400 -0.129 0.000 2.097 109 K HA -0.088 4.231 4.320 -0.001 0.000 0.206 109 K C 0.473 177.026 176.600 -0.079 0.000 1.049 109 K CA 1.119 57.348 56.287 -0.095 0.000 0.933 109 K CB 0.260 32.723 32.500 -0.061 0.000 0.717 109 K HN 0.773 nan 8.250 nan 0.000 0.442 110 S N -1.119 114.540 115.700 -0.069 0.000 2.599 110 S HA 0.675 5.144 4.470 -0.001 0.000 0.287 110 S C -0.772 173.797 174.600 -0.052 0.000 1.105 110 S CA -1.043 57.127 58.200 -0.050 0.000 0.899 110 S CB 1.919 65.100 63.200 -0.031 0.000 1.100 110 S HN 0.209 nan 8.310 nan 0.000 0.482 111 A N 1.075 123.873 122.820 -0.035 0.000 2.425 111 A HA 0.679 4.999 4.320 -0.001 0.000 0.249 111 A C 0.673 178.250 177.584 -0.013 0.000 1.084 111 A CA -0.137 51.886 52.037 -0.022 0.000 0.781 111 A CB -0.512 18.486 19.000 -0.004 0.000 1.019 111 A HN 1.583 nan 8.150 nan 0.000 0.490 112 A N 2.239 125.057 122.820 -0.003 0.000 2.388 112 A HA 0.508 4.827 4.320 -0.001 0.000 0.257 112 A C 0.622 178.210 177.584 0.008 0.000 1.095 112 A CA -0.172 51.868 52.037 0.005 0.000 0.791 112 A CB -0.007 19.006 19.000 0.020 0.000 1.029 112 A HN 0.903 nan 8.150 nan 0.000 0.489 113 S N 2.350 118.050 115.700 0.000 0.000 2.416 113 S HA 0.296 4.765 4.470 -0.001 0.000 0.302 113 S C 0.016 174.622 174.600 0.009 0.000 1.120 113 S CA -0.213 57.988 58.200 0.001 0.000 1.067 113 S CB -0.424 62.770 63.200 -0.010 0.000 1.057 113 S HN 0.505 nan 8.310 nan 0.000 0.518 114 L N 4.908 126.143 121.223 0.019 0.000 2.410 114 L HA 0.284 4.624 4.340 -0.001 0.000 0.273 114 L C 0.595 177.477 176.870 0.021 0.000 1.144 114 L CA -0.293 54.563 54.840 0.028 0.000 0.863 114 L CB -0.077 42.004 42.059 0.037 0.000 1.140 114 L HN 0.680 nan 8.230 nan 0.000 0.463 115 N N -0.204 118.509 118.700 0.022 0.000 3.630 115 N HA 0.230 4.970 4.740 -0.001 0.000 0.345 115 N C 0.419 175.943 175.510 0.023 0.000 1.621 115 N CA -0.176 52.884 53.050 0.017 0.000 0.678 115 N CB 0.179 38.671 38.487 0.008 0.000 2.628 115 N HN 0.269 nan 8.380 nan 0.000 0.616 116 S N -1.145 114.565 115.700 0.018 0.000 2.446 116 S HA 0.126 4.596 4.470 -0.001 0.000 0.225 116 S C 1.419 176.030 174.600 0.020 0.000 1.016 116 S CA 0.269 58.481 58.200 0.021 0.000 0.943 116 S CB -0.293 62.916 63.200 0.016 0.000 0.786 116 S HN 0.465 nan 8.310 nan 0.000 0.508 117 R N 0.327 120.836 120.500 0.014 0.000 2.223 117 R HA 0.319 4.659 4.340 -0.001 0.000 0.198 117 R C -0.578 175.731 176.300 0.014 0.000 0.984 117 R CA 0.276 56.382 56.100 0.010 0.000 1.018 117 R CB 0.427 30.730 30.300 0.005 0.000 0.945 117 R HN 0.235 nan 8.270 nan 0.000 0.479 118 V N 1.141 121.068 119.914 0.023 0.000 2.409 118 V HA 0.637 4.757 4.120 -0.001 0.000 0.290 118 V C -0.637 175.489 176.094 0.053 0.000 1.017 118 V CA -0.724 61.598 62.300 0.036 0.000 0.841 118 V CB 1.329 33.169 31.823 0.029 0.000 1.003 118 V HN 0.207 nan 8.190 nan 0.000 0.426 119 A N 3.571 126.440 122.820 0.082 0.000 2.566 119 A HA 0.958 5.277 4.320 -0.001 0.000 0.292 119 A C -0.125 177.548 177.584 0.149 0.000 1.112 119 A CA -0.473 51.626 52.037 0.102 0.000 0.707 119 A CB 1.999 21.060 19.000 0.103 0.000 1.302 119 A HN 0.892 nan 8.150 nan 0.000 0.409 120 S N -0.114 115.659 115.700 0.122 0.000 2.632 120 S HA 0.665 5.135 4.470 -0.001 0.000 0.271 120 S C -0.260 174.397 174.600 0.095 0.000 1.260 120 S CA -0.367 57.905 58.200 0.121 0.000 1.010 120 S CB 1.059 64.309 63.200 0.084 0.000 0.965 120 S HN 1.141 nan 8.310 nan 0.000 0.534 121 I N 1.366 121.952 120.570 0.027 0.000 2.460 121 I HA 0.436 4.605 4.170 -0.001 0.000 0.298 121 I C -0.149 175.909 176.117 -0.098 0.000 0.989 121 I CA -0.291 60.912 61.300 -0.161 0.000 1.173 121 I CB 1.713 39.383 38.000 -0.549 0.000 1.338 121 I HN 0.784 nan 8.210 nan 0.000 0.456 122 S N 6.866 122.506 115.700 -0.100 0.000 2.564 122 S HA 0.426 4.895 4.470 -0.001 0.000 0.278 122 S C -0.049 174.517 174.600 -0.057 0.000 1.333 122 S CA -0.568 57.597 58.200 -0.058 0.000 1.048 122 S CB 0.340 63.511 63.200 -0.048 0.000 0.900 122 S HN 0.492 nan 8.310 nan 0.000 0.505 123 L N 4.473 125.679 121.223 -0.028 0.000 2.417 123 L HA 0.331 4.670 4.340 -0.001 0.000 0.268 123 L C -1.754 175.109 176.870 -0.012 0.000 1.158 123 L CA -1.975 52.859 54.840 -0.009 0.000 0.819 123 L CB 0.435 42.498 42.059 0.006 0.000 1.112 123 L HN 0.392 nan 8.230 nan 0.000 0.458 124 P HA 0.095 nan 4.420 nan 0.000 0.271 124 P C -0.571 176.725 177.300 -0.007 0.000 1.218 124 P CA -0.330 62.763 63.100 -0.013 0.000 0.780 124 P CB 0.853 32.547 31.700 -0.010 0.000 0.901 128 c N 2.091 120.661 118.600 -0.049 0.000 2.539 128 c HA 0.841 5.410 4.570 -0.001 0.000 0.392 128 c C 1.450 175.474 174.090 -0.111 0.000 1.269 128 c CA 0.260 56.544 56.329 -0.075 0.000 2.250 128 c CB -0.070 42.401 42.510 -0.065 0.000 2.584 128 c HN 1.094 nan 8.230 nan 0.000 0.589 129 A N 3.007 125.720 122.820 -0.178 0.000 2.304 129 A HA 0.680 5.000 4.320 -0.001 0.000 0.271 129 A C 0.393 177.846 177.584 -0.218 0.000 1.091 129 A CA -0.116 51.797 52.037 -0.206 0.000 0.812 129 A CB 0.321 19.150 19.000 -0.286 0.000 1.056 129 A HN 1.085 nan 8.150 nan 0.000 0.489 133 G N 0.625 109.391 108.800 -0.057 0.000 2.254 133 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.225 133 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.225 133 G C 0.529 175.394 174.900 -0.059 0.000 1.003 133 G CA 0.513 45.584 45.100 -0.049 0.000 0.622 133 G HN 1.734 nan 8.290 nan 0.000 0.507 134 T N 3.425 117.931 114.554 -0.081 0.000 2.867 134 T HA 0.415 4.764 4.350 -0.001 0.000 0.297 134 T C 0.270 174.922 174.700 -0.081 0.000 0.989 134 T CA 0.291 62.339 62.100 -0.087 0.000 1.159 134 T CB 1.181 69.972 68.868 -0.127 0.000 0.928 134 T HN 0.267 nan 8.240 nan 0.000 0.538 135 Q N 1.915 121.681 119.800 -0.055 0.000 2.286 135 Q HA 0.360 4.700 4.340 -0.001 0.000 0.257 135 Q C -0.448 175.529 176.000 -0.038 0.000 0.941 135 Q CA -0.099 55.682 55.803 -0.038 0.000 0.912 135 Q CB 1.096 29.829 28.738 -0.008 0.000 1.192 135 Q HN 0.751 nan 8.270 nan 0.000 0.410 136 c N 2.061 120.639 118.600 -0.036 0.000 2.971 136 c HA 0.614 5.183 4.570 -0.001 0.000 0.310 136 c C -0.567 173.522 174.090 -0.001 0.000 1.285 136 c CA -0.923 55.386 56.329 -0.033 0.000 1.593 136 c CB 1.458 43.928 42.510 -0.067 0.000 2.076 136 c HN 0.744 nan 8.230 nan 0.000 0.472 137 L N 2.338 123.569 121.223 0.013 0.000 2.298 137 L HA 0.703 5.043 4.340 -0.001 0.000 0.284 137 L C -0.802 176.076 176.870 0.012 0.000 1.013 137 L CA -0.032 54.831 54.840 0.038 0.000 0.824 137 L CB 0.347 42.454 42.059 0.079 0.000 1.221 137 L HN 0.576 nan 8.230 nan 0.000 0.418 138 I N 4.245 124.803 120.570 -0.019 0.000 2.412 138 I HA 0.594 4.764 4.170 -0.001 0.000 0.296 138 I C -0.184 175.892 176.117 -0.068 0.000 0.987 138 I CA -0.311 60.970 61.300 -0.032 0.000 1.180 138 I CB 1.854 39.832 38.000 -0.036 0.000 1.340 138 I HN 0.734 nan 8.210 nan 0.000 0.455 139 S N 3.414 119.067 115.700 -0.079 0.000 2.569 139 S HA 1.001 5.470 4.470 -0.001 0.000 0.280 139 S C -0.508 173.956 174.600 -0.226 0.000 1.111 139 S CA -0.788 57.287 58.200 -0.208 0.000 0.887 139 S CB 2.422 65.454 63.200 -0.279 0.000 1.095 139 S HN 1.078 nan 8.310 nan 0.000 0.476 140 G N -0.067 108.509 108.800 -0.373 0.000 2.368 140 G HA2 0.420 4.379 3.960 -0.001 0.000 0.293 140 G HA3 0.420 4.379 3.960 -0.001 0.000 0.293 140 G C -1.346 173.310 174.900 -0.407 0.000 1.467 140 G CA -0.805 44.094 45.100 -0.335 0.000 0.804 140 G HN 0.636 nan 8.290 nan 0.000 0.535 141 W N 1.240 122.510 121.300 -0.050 0.000 3.194 141 W HA 0.388 5.047 4.660 -0.001 0.000 0.408 141 W C 1.038 177.638 176.519 0.134 0.000 1.072 141 W CA -0.183 57.109 57.345 -0.088 0.000 1.953 141 W CB 0.835 30.029 29.460 -0.443 0.000 1.091 141 W HN 0.788 nan 8.180 nan 0.000 0.699 142 G N 1.196 110.177 108.800 0.302 0.000 2.616 142 G HA2 -0.055 3.905 3.960 -0.001 0.000 0.268 142 G HA3 -0.055 3.905 3.960 -0.001 0.000 0.268 142 G C 0.061 174.940 174.900 -0.035 0.000 1.213 142 G CA -0.426 44.850 45.100 0.293 0.000 0.926 142 G HN -0.037 nan 8.290 nan 0.000 0.523 143 N N -0.788 117.680 118.700 -0.387 0.000 2.293 143 N HA -0.035 4.704 4.740 -0.001 0.000 0.253 143 N C 1.496 176.834 175.510 -0.287 0.000 1.248 143 N CA 0.853 53.457 53.050 -0.743 0.000 0.845 143 N CB 0.830 38.958 38.487 -0.598 0.000 1.073 143 N HN 0.484 nan 8.380 nan 0.000 0.464 144 T N -0.658 113.750 114.554 -0.242 0.000 3.105 144 T HA 0.229 4.578 4.350 -0.001 0.000 0.253 144 T C 0.109 174.760 174.700 -0.081 0.000 1.047 144 T CA -0.045 61.987 62.100 -0.113 0.000 0.944 144 T CB 0.127 68.950 68.868 -0.075 0.000 1.016 144 T HN 0.189 nan 8.240 nan 0.000 0.544 145 K N 1.971 122.311 120.400 -0.100 0.000 2.244 145 K HA 0.447 4.766 4.320 -0.001 0.000 0.260 145 K C 0.998 177.579 176.600 -0.033 0.000 0.951 145 K CA -0.231 56.024 56.287 -0.053 0.000 0.826 145 K CB 1.963 34.435 32.500 -0.047 0.000 1.108 145 K HN 0.242 nan 8.250 nan 0.000 0.433 146 S N 0.346 116.039 115.700 -0.011 0.000 2.414 146 S HA -0.006 4.464 4.470 -0.001 0.000 0.227 146 S C 0.581 175.187 174.600 0.011 0.000 1.022 146 S CA 0.256 58.460 58.200 0.006 0.000 0.958 146 S CB 0.155 63.362 63.200 0.013 0.000 0.797 146 S HN 0.377 nan 8.310 nan 0.000 0.493 147 S N 1.058 116.763 115.700 0.007 0.000 2.389 147 S HA 0.737 5.207 4.470 -0.001 0.000 0.201 147 S C -0.009 174.597 174.600 0.010 0.000 1.422 147 S CA -0.315 57.892 58.200 0.013 0.000 1.216 147 S CB 0.862 64.070 63.200 0.013 0.000 1.130 147 S HN 0.984 nan 8.310 nan 0.000 0.465 148 G N 1.050 109.857 108.800 0.012 0.000 2.369 148 G HA2 0.320 4.279 3.960 -0.001 0.000 0.293 148 G HA3 0.320 4.279 3.960 -0.001 0.000 0.293 148 G C -1.398 173.507 174.900 0.010 0.000 1.301 148 G CA -0.749 44.359 45.100 0.014 0.000 0.913 148 G HN 0.315 nan 8.290 nan 0.000 0.540 149 T N 0.411 114.980 114.554 0.025 0.000 2.847 149 T HA 0.711 5.060 4.350 -0.001 0.000 0.291 149 T C -0.621 174.100 174.700 0.035 0.000 0.998 149 T CA -0.117 62.007 62.100 0.039 0.000 0.967 149 T CB 1.434 70.386 68.868 0.140 0.000 0.954 149 T HN 1.185 nan 8.240 nan 0.000 0.441 150 S N 2.850 118.507 115.700 -0.072 0.000 2.706 150 S HA 0.496 4.966 4.470 -0.001 0.000 0.270 150 S C -1.716 172.800 174.600 -0.140 0.000 1.163 150 S CA -0.593 57.597 58.200 -0.016 0.000 1.042 150 S CB 0.349 63.541 63.200 -0.014 0.000 1.079 150 S HN 0.554 nan 8.310 nan 0.000 0.474 151 Y N 5.032 125.373 120.300 0.067 0.000 2.328 151 Y HA 0.473 5.023 4.550 -0.001 0.000 0.337 151 Y C -1.666 174.288 175.900 0.090 0.000 1.008 151 Y CA -1.633 56.522 58.100 0.092 0.000 1.129 151 Y CB 1.085 39.609 38.460 0.107 0.000 1.185 151 Y HN 0.466 nan 8.280 nan 0.000 0.476 152 P HA 0.127 nan 4.420 nan 0.000 0.277 152 P C -0.500 176.943 177.300 0.237 0.000 1.240 152 P CA -0.258 62.943 63.100 0.169 0.000 0.798 152 P CB 1.790 33.558 31.700 0.115 0.000 0.979 153 D N 0.016 120.523 120.400 0.179 0.000 2.327 153 D HA 0.033 4.672 4.640 -0.001 0.000 0.205 153 D C 0.740 177.183 176.300 0.239 0.000 0.989 153 D CA 0.743 54.829 54.000 0.143 0.000 0.873 153 D CB 0.409 41.256 40.800 0.078 0.000 0.955 153 D HN 0.259 nan 8.370 nan 0.000 0.515 154 V N -0.353 119.721 119.914 0.267 0.000 2.630 154 V HA 0.413 4.532 4.120 -0.001 0.000 0.305 154 V C 0.051 176.246 176.094 0.169 0.000 1.046 154 V CA -1.336 61.135 62.300 0.284 0.000 0.934 154 V CB 2.013 33.913 31.823 0.128 0.000 1.003 154 V HN -0.168 nan 8.190 nan 0.000 0.451 155 L N 3.984 125.191 121.223 -0.027 0.000 2.540 155 L HA 0.295 4.634 4.340 -0.001 0.000 0.276 155 L C 0.334 176.949 176.870 -0.425 0.000 1.212 155 L CA 0.968 55.393 54.840 -0.693 0.000 0.893 155 L CB -0.233 41.392 42.059 -0.723 0.000 1.138 155 L HN 0.746 nan 8.230 nan 0.000 0.491 156 K N 3.957 124.082 120.400 -0.459 0.000 2.166 156 K HA 0.545 4.864 4.320 -0.001 0.000 0.245 156 K C -0.980 175.353 176.600 -0.445 0.000 0.967 156 K CA -0.459 55.614 56.287 -0.357 0.000 0.863 156 K CB 1.684 34.047 32.500 -0.228 0.000 1.107 156 K HN 0.606 nan 8.250 nan 0.000 0.436 157 c N 1.378 119.611 118.600 -0.611 0.000 2.889 157 c HA 0.687 5.257 4.570 -0.001 0.000 0.307 157 c C -1.117 172.645 174.090 -0.546 0.000 1.251 157 c CA -0.826 55.099 56.329 -0.674 0.000 1.593 157 c CB 1.505 43.382 42.510 -1.056 0.000 2.104 157 c HN 0.754 nan 8.230 nan 0.000 0.476 158 L N 2.357 123.458 121.223 -0.203 0.000 2.493 158 L HA 0.531 4.870 4.340 -0.001 0.000 0.265 158 L C -1.067 175.881 176.870 0.130 0.000 0.954 158 L CA -0.186 54.678 54.840 0.040 0.000 0.844 158 L CB 1.206 43.300 42.059 0.059 0.000 1.302 158 L HN 0.635 nan 8.230 nan 0.000 0.405 159 K N 4.009 124.552 120.400 0.240 0.000 2.211 159 K HA 0.881 5.200 4.320 -0.001 0.000 0.275 159 K C -0.949 175.786 176.600 0.225 0.000 1.024 159 K CA -0.382 56.022 56.287 0.196 0.000 0.887 159 K CB 1.666 34.286 32.500 0.199 0.000 1.084 159 K HN 0.735 nan 8.250 nan 0.000 0.463 160 A N 4.362 127.233 122.820 0.085 0.000 2.520 160 A HA 0.565 4.884 4.320 -0.001 0.000 0.298 160 A C -2.809 174.689 177.584 -0.143 0.000 1.051 160 A CA -1.524 50.468 52.037 -0.076 0.000 0.690 160 A CB 1.503 20.461 19.000 -0.069 0.000 1.281 160 A HN 0.435 nan 8.150 nan 0.000 0.402 161 P HA 0.462 nan 4.420 nan 0.000 0.284 161 P C -0.533 176.699 177.300 -0.113 0.000 1.258 161 P CA -0.298 62.712 63.100 -0.150 0.000 0.824 161 P CB 0.977 32.588 31.700 -0.148 0.000 1.038 162 I N 2.490 123.017 120.570 -0.073 0.000 2.556 162 I HA 0.085 4.254 4.170 -0.001 0.000 0.284 162 I C 0.974 177.088 176.117 -0.005 0.000 1.114 162 I CA -0.247 61.049 61.300 -0.007 0.000 1.418 162 I CB 0.124 38.025 38.000 -0.165 0.000 1.394 162 I HN 0.130 nan 8.210 nan 0.000 0.552 163 L N 5.262 126.520 121.223 0.058 0.000 2.439 163 L HA 0.283 4.623 4.340 -0.001 0.000 0.259 163 L C 0.774 177.670 176.870 0.044 0.000 1.129 163 L CA -0.592 54.267 54.840 0.031 0.000 0.803 163 L CB 1.037 43.119 42.059 0.039 0.000 1.161 163 L HN 0.662 nan 8.230 nan 0.000 0.462 164 S N -0.974 114.741 115.700 0.025 0.000 2.572 164 S HA 0.016 4.486 4.470 -0.001 0.000 0.279 164 S C 0.592 175.222 174.600 0.049 0.000 1.341 164 S CA -0.719 57.497 58.200 0.026 0.000 1.043 164 S CB 0.939 64.147 63.200 0.014 0.000 0.887 164 S HN 0.578 nan 8.310 nan 0.000 0.516 165 D N 2.091 122.522 120.400 0.053 0.000 2.149 165 D HA -0.128 4.511 4.640 -0.001 0.000 0.198 165 D C 2.228 178.564 176.300 0.060 0.000 0.990 165 D CA 1.872 55.914 54.000 0.070 0.000 0.839 165 D CB -0.513 40.324 40.800 0.061 0.000 0.948 165 D HN 0.771 nan 8.370 nan 0.000 0.460 166 S N 0.397 116.122 115.700 0.042 0.000 2.356 166 S HA -0.129 4.340 4.470 -0.001 0.000 0.223 166 S C 2.230 176.850 174.600 0.032 0.000 1.032 166 S CA 1.192 59.413 58.200 0.034 0.000 1.005 166 S CB -0.456 62.757 63.200 0.022 0.000 0.867 166 S HN 0.076 nan 8.310 nan 0.000 0.449 167 S N 0.806 116.523 115.700 0.028 0.000 2.368 167 S HA -0.122 4.347 4.470 -0.001 0.000 0.225 167 S C 2.175 176.789 174.600 0.025 0.000 1.030 167 S CA 1.003 59.213 58.200 0.017 0.000 0.999 167 S CB -0.924 62.285 63.200 0.015 0.000 0.844 167 S HN 0.719 nan 8.310 nan 0.000 0.459 168 c N 2.236 120.873 118.600 0.062 0.000 2.436 168 c HA -0.037 4.532 4.570 -0.001 0.000 0.277 168 c C 2.526 176.699 174.090 0.139 0.000 1.241 168 c CA 0.940 57.335 56.329 0.111 0.000 1.721 168 c CB -1.065 41.523 42.510 0.129 0.000 2.043 168 c HN 0.541 nan 8.230 nan 0.000 0.472 169 K N 0.415 120.882 120.400 0.111 0.000 2.148 169 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 169 K C 2.183 178.831 176.600 0.080 0.000 1.050 169 K CA 1.669 58.025 56.287 0.116 0.000 0.942 169 K CB -0.194 32.359 32.500 0.088 0.000 0.724 169 K HN 0.449 nan 8.250 nan 0.000 0.446 170 S N 0.862 116.584 115.700 0.037 0.000 2.387 170 S HA -0.066 4.404 4.470 -0.001 0.000 0.226 170 S C 2.104 176.673 174.600 -0.052 0.000 1.026 170 S CA 1.015 59.216 58.200 0.002 0.000 0.972 170 S CB -0.047 63.149 63.200 -0.006 0.000 0.814 170 S HN 0.411 nan 8.310 nan 0.000 0.477 171 A N 0.260 123.011 122.820 -0.115 0.000 1.930 171 A HA 0.046 4.366 4.320 -0.001 0.000 0.217 171 A C 0.307 177.581 177.584 -0.517 0.000 1.175 171 A CA 0.973 52.798 52.037 -0.354 0.000 0.627 171 A CB -0.319 18.399 19.000 -0.470 0.000 0.815 171 A HN 0.522 nan 8.150 nan 0.000 0.443 172 Y N -0.595 119.748 120.300 0.072 0.000 2.748 172 Y HA 0.364 4.913 4.550 -0.003 0.000 0.359 172 Y C -2.742 173.225 175.900 0.112 0.000 1.030 172 Y CA -3.407 54.772 58.100 0.132 0.000 1.169 172 Y CB 0.251 38.853 38.460 0.236 0.000 1.127 172 Y HN 0.084 nan 8.280 nan 0.000 0.644 173 P HA 0.023 nan 4.420 nan 0.000 0.260 173 P C 1.010 178.382 177.300 0.119 0.000 1.185 173 P CA 1.497 64.665 63.100 0.113 0.000 0.763 173 P CB 0.551 32.292 31.700 0.069 0.000 0.776 174 G N 3.383 112.244 108.800 0.102 0.000 2.180 174 G HA2 -0.341 3.619 3.960 -0.001 0.000 0.263 174 G HA3 -0.341 3.619 3.960 -0.001 0.000 0.263 174 G C 0.748 175.702 174.900 0.089 0.000 0.989 174 G CA 0.433 45.581 45.100 0.080 0.000 0.692 174 G HN 0.576 nan 8.290 nan 0.000 0.526 175 Q N -1.118 118.775 119.800 0.154 0.000 2.316 175 Q HA 0.329 4.668 4.340 -0.001 0.000 0.235 175 Q C 0.808 176.952 176.000 0.240 0.000 0.863 175 Q CA -0.090 55.809 55.803 0.161 0.000 0.939 175 Q CB 0.883 29.753 28.738 0.220 0.000 1.108 175 Q HN 0.509 nan 8.270 nan 0.000 0.522 176 I N 2.605 123.316 120.570 0.236 0.000 2.312 176 I HA 0.129 4.298 4.170 -0.001 0.000 0.291 176 I C 0.829 177.033 176.117 0.145 0.000 1.031 176 I CA 0.143 61.569 61.300 0.210 0.000 1.293 176 I CB 0.385 38.497 38.000 0.187 0.000 1.403 176 I HN 0.086 nan 8.210 nan 0.000 0.484 177 T N 1.595 116.232 114.554 0.139 0.000 2.884 177 T HA 0.265 4.614 4.350 -0.001 0.000 0.277 177 T C 1.266 176.025 174.700 0.097 0.000 0.976 177 T CA -0.168 61.991 62.100 0.098 0.000 0.956 177 T CB 1.124 70.042 68.868 0.083 0.000 1.113 177 T HN 0.552 nan 8.240 nan 0.000 0.554 178 S N 0.135 115.876 115.700 0.068 0.000 2.507 178 S HA -0.055 4.414 4.470 -0.001 0.000 0.235 178 S C 1.043 175.686 174.600 0.073 0.000 0.988 178 S CA 0.212 58.447 58.200 0.058 0.000 0.944 178 S CB -0.618 62.595 63.200 0.021 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.843 119.601 118.700 0.096 0.000 2.251 179 N HA 0.383 5.122 4.740 -0.001 0.000 0.217 179 N C -0.403 175.241 175.510 0.223 0.000 1.124 179 N CA 0.236 53.377 53.050 0.152 0.000 0.843 179 N CB 0.256 38.852 38.487 0.182 0.000 1.024 179 N HN 0.511 nan 8.380 nan 0.000 0.501 180 M N 0.256 119.971 119.600 0.191 0.000 2.593 180 M HA 0.493 4.972 4.480 -0.001 0.000 0.290 180 M C -1.472 174.956 176.300 0.212 0.000 1.244 180 M CA -1.015 54.368 55.300 0.139 0.000 0.857 180 M CB 2.699 35.361 32.600 0.102 0.000 1.738 180 M HN -0.025 nan 8.290 nan 0.000 0.461 181 F N -1.007 118.980 119.950 0.062 0.000 2.641 181 F HA 0.740 5.266 4.527 -0.002 0.000 0.308 181 F C -1.658 174.183 175.800 0.068 0.000 1.105 181 F CA -1.288 56.747 58.000 0.058 0.000 0.964 181 F CB 0.617 39.652 39.000 0.058 0.000 1.294 181 F HN 0.491 nan 8.300 nan 0.000 0.442 182 c N 2.586 121.324 118.600 0.231 0.000 2.401 182 c HA 0.905 5.474 4.570 -0.001 0.000 0.365 182 c C 0.243 174.520 174.090 0.312 0.000 1.250 182 c CA 0.040 56.457 56.329 0.146 0.000 2.131 182 c CB 0.412 42.992 42.510 0.116 0.000 2.445 182 c HN 1.048 nan 8.230 nan 0.000 0.550 183 A N 2.755 125.747 122.820 0.287 0.000 2.499 183 A HA 0.628 4.947 4.320 -0.001 0.000 0.280 183 A C -1.329 176.316 177.584 0.101 0.000 1.135 183 A CA -0.374 51.772 52.037 0.182 0.000 0.744 183 A CB 0.232 19.270 19.000 0.062 0.000 1.213 183 A HN 0.792 nan 8.150 nan 0.000 0.434 184 Y N 2.508 122.844 120.300 0.060 0.000 2.336 184 Y HA 0.273 4.822 4.550 -0.001 0.000 0.335 184 Y C 1.310 177.228 175.900 0.030 0.000 1.046 184 Y CA -0.390 57.734 58.100 0.040 0.000 1.198 184 Y CB 1.046 39.526 38.460 0.035 0.000 1.182 184 Y HN 0.631 nan 8.280 nan 0.000 0.502 185 L N 2.514 123.812 121.223 0.125 0.000 2.465 185 L HA -0.124 4.216 4.340 -0.001 0.000 0.224 185 L C 2.039 178.956 176.870 0.078 0.000 1.145 185 L CA 0.822 55.704 54.840 0.070 0.000 0.834 185 L CB -0.135 41.944 42.059 0.034 0.000 0.944 185 L HN 0.752 nan 8.230 nan 0.000 0.451 186 E N 0.840 121.111 120.200 0.117 0.000 2.435 186 E HA 0.038 4.388 4.350 -0.001 0.000 0.195 186 E C 0.804 177.444 176.600 0.067 0.000 1.029 186 E CA 0.709 57.155 56.400 0.077 0.000 0.865 186 E CB 0.073 29.814 29.700 0.068 0.000 0.833 186 E HN 0.242 nan 8.360 nan 0.000 0.510 187 G N 2.298 111.161 108.800 0.105 0.000 3.396 187 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.682 187 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.682 187 G C -0.657 174.275 174.900 0.055 0.000 0.924 187 G CA -0.068 45.083 45.100 0.085 0.000 0.770 187 G HN 0.228 nan 8.290 nan 0.000 0.484 188 K N 0.564 120.986 120.400 0.036 0.000 7.008 188 K HA -0.038 4.281 4.320 -0.001 0.000 0.643 188 K C -0.175 176.546 176.600 0.202 0.000 2.544 188 K CA 1.745 58.086 56.287 0.090 0.000 1.902 188 K CB -0.038 32.474 32.500 0.020 0.000 1.909 188 K HN 1.200 nan 8.250 nan 0.000 0.285 189 D N -0.073 120.418 120.400 0.151 0.000 2.807 189 D HA 0.234 4.874 4.640 -0.001 0.000 0.279 189 D C -1.053 175.318 176.300 0.119 0.000 1.247 189 D CA -0.328 53.765 54.000 0.154 0.000 0.749 189 D CB 1.322 42.194 40.800 0.121 0.000 1.264 189 D HN 0.275 nan 8.370 nan 0.000 0.421 190 S N -0.249 115.534 115.700 0.139 0.000 2.634 190 S HA 0.664 5.133 4.470 -0.001 0.000 0.261 190 S C -0.227 174.415 174.600 0.070 0.000 1.271 190 S CA -0.336 57.934 58.200 0.117 0.000 0.985 190 S CB 1.047 64.343 63.200 0.160 0.000 0.968 190 S HN 0.577 nan 8.310 nan 0.000 0.568 191 c N 0.250 118.894 118.600 0.073 0.000 3.314 191 c HA 0.380 4.949 4.570 -0.001 0.000 0.344 191 c C -1.013 173.148 174.090 0.119 0.000 1.461 191 c CA -0.649 55.720 56.329 0.066 0.000 1.249 191 c CB 1.463 43.985 42.510 0.019 0.000 1.632 191 c HN 0.827 nan 8.230 nan 0.000 0.452 192 Q N 0.540 120.425 119.800 0.141 0.000 2.283 192 Q HA 0.339 4.679 4.340 -0.001 0.000 0.301 192 Q C 1.092 177.301 176.000 0.348 0.000 1.063 192 Q CA 2.011 57.954 55.803 0.233 0.000 0.952 192 Q CB 0.477 29.370 28.738 0.259 0.000 1.166 192 Q HN 1.743 nan 8.270 nan 0.000 0.381 193 G N 4.344 113.355 108.800 0.351 0.000 2.234 193 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.235 193 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.235 193 G C 0.447 175.595 174.900 0.415 0.000 0.997 193 G CA 0.300 45.654 45.100 0.422 0.000 0.623 193 G HN 0.691 nan 8.290 nan 0.000 0.514 194 D N 0.948 121.526 120.400 0.296 0.000 2.333 194 D HA 0.186 4.825 4.640 -0.001 0.000 0.208 194 D C 1.422 177.842 176.300 0.200 0.000 0.984 194 D CA 0.734 54.872 54.000 0.230 0.000 0.873 194 D CB 0.044 40.940 40.800 0.159 0.000 0.935 194 D HN 0.360 nan 8.370 nan 0.000 0.521 195 S N -0.414 115.414 115.700 0.214 0.000 2.599 195 S HA 0.237 4.707 4.470 -0.001 0.000 0.303 195 S C 1.581 176.217 174.600 0.059 0.000 1.267 195 S CA 0.929 59.248 58.200 0.198 0.000 1.055 195 S CB 0.748 64.172 63.200 0.373 0.000 0.790 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.298 111.112 108.800 0.023 0.000 2.253 196 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.251 196 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.251 196 G C 0.493 175.434 174.900 0.068 0.000 0.998 196 G CA 0.066 45.158 45.100 -0.013 0.000 0.621 196 G HN 1.184 nan 8.290 nan 0.000 0.524 197 G N 1.335 110.201 108.800 0.110 0.000 2.664 197 G HA2 0.476 4.435 3.960 -0.001 0.000 0.242 197 G HA3 0.476 4.435 3.960 -0.001 0.000 0.242 197 G C -1.595 173.388 174.900 0.139 0.000 1.225 197 G CA 0.161 45.335 45.100 0.123 0.000 0.849 197 G HN 0.438 nan 8.290 nan 0.000 0.581 198 P HA 0.281 nan 4.420 nan 0.000 0.282 198 P C -0.761 176.606 177.300 0.111 0.000 1.249 198 P CA -0.360 62.840 63.100 0.168 0.000 0.806 198 P CB 1.816 33.717 31.700 0.336 0.000 0.984 199 V N 3.906 123.859 119.914 0.065 0.000 2.340 199 V HA 0.171 4.290 4.120 -0.001 0.000 0.277 199 V C 0.166 176.263 176.094 0.005 0.000 1.017 199 V CA -0.609 61.683 62.300 -0.014 0.000 0.820 199 V CB 1.678 33.450 31.823 -0.084 0.000 1.028 199 V HN 0.273 nan 8.190 nan 0.000 0.436 200 V N 3.934 123.843 119.914 -0.008 0.000 2.398 200 V HA 0.443 4.563 4.120 -0.001 0.000 0.286 200 V C -0.120 175.948 176.094 -0.043 0.000 1.026 200 V CA -0.356 61.907 62.300 -0.061 0.000 0.868 200 V CB 1.651 33.398 31.823 -0.126 0.000 0.982 200 V HN 0.929 nan 8.190 nan 0.000 0.443 201 c N 2.823 121.384 118.600 -0.064 0.000 2.340 201 c HA 0.550 5.119 4.570 -0.001 0.000 0.323 201 c C 0.904 174.960 174.090 -0.058 0.000 1.260 201 c CA -0.821 55.471 56.329 -0.062 0.000 1.464 201 c CB 0.255 42.708 42.510 -0.095 0.000 2.156 201 c HN 1.010 nan 8.230 nan 0.000 0.476 202 S N 1.657 117.335 115.700 -0.038 0.000 3.628 202 S HA -0.104 4.365 4.470 -0.001 0.000 0.373 202 S C 1.274 175.851 174.600 -0.038 0.000 0.968 202 S CA 1.509 59.690 58.200 -0.032 0.000 1.215 202 S CB -1.431 61.747 63.200 -0.037 0.000 0.912 202 S HN 2.366 nan 8.310 nan 0.000 0.495 203 G N -0.629 108.146 108.800 -0.041 0.000 2.196 203 G HA2 -0.354 3.606 3.960 -0.001 0.000 0.268 203 G HA3 -0.354 3.606 3.960 -0.001 0.000 0.268 203 G C 0.107 174.944 174.900 -0.105 0.000 0.975 203 G CA 1.099 46.162 45.100 -0.061 0.000 0.648 203 G HN 0.591 nan 8.290 nan 0.000 0.538 210 Q N 2.204 122.014 119.800 0.017 0.000 2.391 210 Q HA 0.518 4.858 4.340 -0.001 0.000 0.211 210 Q C 0.614 176.770 176.000 0.258 0.000 0.908 210 Q CA 0.858 56.690 55.803 0.048 0.000 0.920 210 Q CB 1.717 30.395 28.738 -0.099 0.000 1.056 210 Q HN 0.769 nan 8.270 nan 0.000 0.523 211 G N -0.015 108.961 108.800 0.294 0.000 2.695 211 G HA2 0.675 4.634 3.960 -0.001 0.000 0.290 211 G HA3 0.675 4.634 3.960 -0.001 0.000 0.290 211 G C -1.448 173.580 174.900 0.213 0.000 1.410 211 G CA -0.589 44.745 45.100 0.390 0.000 0.844 211 G HN 0.019 nan 8.290 nan 0.000 0.478 212 I N 0.581 121.274 120.570 0.205 0.000 2.499 212 I HA 0.245 4.415 4.170 -0.001 0.000 0.288 212 I C -0.017 176.250 176.117 0.250 0.000 1.048 212 I CA -1.039 60.368 61.300 0.178 0.000 1.062 212 I CB 2.424 40.486 38.000 0.104 0.000 1.238 212 I HN 0.166 nan 8.210 nan 0.000 0.426 213 V N 5.321 125.416 119.914 0.301 0.000 2.486 213 V HA -0.073 4.047 4.120 -0.001 0.000 0.290 213 V C 0.947 177.099 176.094 0.096 0.000 0.991 213 V CA 0.846 63.300 62.300 0.257 0.000 1.142 213 V CB 0.538 32.506 31.823 0.241 0.000 0.926 213 V HN 0.969 nan 8.190 nan 0.000 0.472 214 S N 5.604 121.234 115.700 -0.116 0.000 2.738 214 S HA 0.330 4.799 4.470 -0.001 0.000 0.216 214 S C 0.060 174.731 174.600 0.118 0.000 0.968 214 S CA 0.129 58.382 58.200 0.089 0.000 0.879 214 S CB 0.471 63.708 63.200 0.063 0.000 0.837 214 S HN 0.880 nan 8.310 nan 0.000 0.622 215 W N -0.427 120.686 121.300 -0.312 0.000 2.989 215 W HA 0.621 5.280 4.660 -0.001 0.000 0.344 215 W C -0.733 175.580 176.519 -0.344 0.000 1.233 215 W CA -0.664 56.502 57.345 -0.298 0.000 1.187 215 W CB 0.355 29.642 29.460 -0.288 0.000 1.443 215 W HN 0.494 nan 8.180 nan 0.000 0.573 216 G N 0.629 109.476 108.800 0.077 0.000 2.646 216 G HA2 0.478 4.438 3.960 -0.001 0.000 0.291 216 G HA3 0.478 4.438 3.960 -0.001 0.000 0.291 216 G C -1.467 173.576 174.900 0.238 0.000 1.445 216 G CA -0.709 44.382 45.100 -0.015 0.000 0.814 216 G HN 0.498 nan 8.290 nan 0.000 0.495 220 c N 1.173 119.810 118.600 0.062 0.000 2.808 220 c HA 0.783 5.352 4.570 -0.001 0.000 0.261 220 c C -0.354 173.767 174.090 0.052 0.000 1.574 220 c CA -0.653 55.708 56.329 0.053 0.000 1.611 220 c CB -1.305 41.227 42.510 0.037 0.000 2.726 220 c HN 0.538 nan 8.230 nan 0.000 0.528 221 Q N 0.371 120.208 119.800 0.061 0.000 2.805 221 Q HA 0.164 4.503 4.340 -0.001 0.000 0.257 221 Q C -1.041 174.984 176.000 0.041 0.000 0.977 221 Q CA -0.520 55.312 55.803 0.048 0.000 0.901 221 Q CB 1.190 29.959 28.738 0.052 0.000 1.778 221 Q HN 0.408 nan 8.270 nan 0.000 0.441 222 K N 2.013 122.429 120.400 0.028 0.000 2.451 222 K HA 0.104 4.424 4.320 -0.001 0.000 0.280 222 K C 0.400 176.999 176.600 -0.001 0.000 1.020 222 K CA 0.747 57.047 56.287 0.021 0.000 1.008 222 K CB 0.145 32.653 32.500 0.014 0.000 0.917 222 K HN 0.592 nan 8.250 nan 0.000 0.478 223 N N 2.453 121.149 118.700 -0.006 0.000 2.713 223 N HA -0.195 4.544 4.740 -0.001 0.000 0.251 223 N C -1.127 174.310 175.510 -0.121 0.000 1.117 223 N CA 0.992 54.012 53.050 -0.050 0.000 0.770 223 N CB -0.355 38.097 38.487 -0.057 0.000 1.137 223 N HN 0.566 nan 8.380 nan 0.000 0.566 224 K N 0.235 120.591 120.400 -0.074 0.000 2.842 224 K HA 0.291 4.610 4.320 -0.001 0.000 0.176 224 K C -2.352 174.289 176.600 0.067 0.000 1.080 224 K CA -1.141 55.084 56.287 -0.103 0.000 0.954 224 K CB 1.975 34.472 32.500 -0.006 0.000 1.203 224 K HN 0.139 nan 8.250 nan 0.000 0.611 225 P HA 0.030 nan 4.420 nan 0.000 0.272 225 P C 0.429 177.780 177.300 0.086 0.000 1.230 225 P CA -0.098 63.065 63.100 0.104 0.000 0.788 225 P CB 0.870 32.618 31.700 0.080 0.000 0.949 226 G N 0.276 109.075 108.800 -0.002 0.000 2.527 226 G HA2 0.392 4.351 3.960 -0.001 0.000 0.248 226 G HA3 0.392 4.351 3.960 -0.001 0.000 0.248 226 G C -0.552 173.976 174.900 -0.621 0.000 1.231 226 G CA -0.395 44.513 45.100 -0.320 0.000 0.838 226 G HN 0.361 nan 8.290 nan 0.000 0.570 227 V N 1.742 120.948 119.914 -1.179 0.000 2.459 227 V HA 0.476 4.595 4.120 -0.001 0.000 0.295 227 V C -0.918 174.368 176.094 -1.346 0.000 1.029 227 V CA -0.570 60.971 62.300 -1.265 0.000 0.874 227 V CB 0.933 31.515 31.823 -2.068 0.000 0.985 227 V HN 0.631 nan 8.190 nan 0.000 0.438 228 Y N 0.664 120.480 120.300 -0.806 0.000 2.536 228 Y HA 0.485 5.035 4.550 -0.001 0.000 0.347 228 Y C 0.751 176.324 175.900 -0.546 0.000 1.000 228 Y CA -0.968 56.703 58.100 -0.716 0.000 1.051 228 Y CB 1.737 39.604 38.460 -0.988 0.000 1.259 228 Y HN 0.505 nan 8.280 nan 0.000 0.468 229 T N 2.275 116.798 114.554 -0.052 0.000 2.799 229 T HA 0.062 4.411 4.350 -0.001 0.000 0.296 229 T C 0.104 174.970 174.700 0.277 0.000 0.947 229 T CA -0.494 61.668 62.100 0.102 0.000 1.141 229 T CB 0.035 68.942 68.868 0.064 0.000 0.891 229 T HN 0.379 nan 8.240 nan 0.000 0.533 230 K N 4.171 124.821 120.400 0.416 0.000 2.110 230 K HA 0.144 4.463 4.320 -0.001 0.000 0.260 230 K C 1.172 178.046 176.600 0.458 0.000 1.126 230 K CA -0.298 56.303 56.287 0.523 0.000 1.005 230 K CB -0.319 32.421 32.500 0.400 0.000 1.336 230 K HN 0.401 nan 8.250 nan 0.000 0.369 231 V N 3.024 123.186 119.914 0.414 0.000 2.453 231 V HA -0.393 3.726 4.120 -0.001 0.000 0.252 231 V C 2.322 178.603 176.094 0.313 0.000 1.068 231 V CA 2.038 64.573 62.300 0.391 0.000 1.070 231 V CB -1.051 30.916 31.823 0.241 0.000 0.664 231 V HN 1.001 nan 8.190 nan 0.000 0.461 232 c N 0.334 119.039 118.600 0.175 0.000 2.409 232 c HA -0.092 4.477 4.570 -0.001 0.000 0.284 232 c C 2.192 176.297 174.090 0.025 0.000 1.354 232 c CA 0.748 57.125 56.329 0.079 0.000 1.787 232 c CB -1.678 40.845 42.510 0.022 0.000 1.900 232 c HN 0.591 nan 8.230 nan 0.000 0.520 233 N N -0.073 118.595 118.700 -0.053 0.000 2.467 233 N HA 0.078 4.817 4.740 -0.001 0.000 0.184 233 N C 0.717 175.954 175.510 -0.455 0.000 1.106 233 N CA 0.867 53.731 53.050 -0.310 0.000 0.892 233 N CB -0.337 37.841 38.487 -0.516 0.000 0.969 233 N HN 0.770 nan 8.380 nan 0.000 0.454 234 Y N -1.162 119.216 120.300 0.130 0.000 2.481 234 Y HA 0.256 4.805 4.550 -0.002 0.000 0.247 234 Y C 1.867 177.922 175.900 0.258 0.000 1.151 234 Y CA -0.277 57.969 58.100 0.244 0.000 1.238 234 Y CB 0.139 38.780 38.460 0.302 0.000 1.179 234 Y HN -0.211 nan 8.280 nan 0.000 0.524 235 V N -0.414 119.644 119.914 0.240 0.000 2.324 235 V HA -0.341 3.778 4.120 -0.001 0.000 0.250 235 V C 2.096 178.259 176.094 0.114 0.000 1.060 235 V CA 2.525 64.912 62.300 0.146 0.000 1.042 235 V CB -0.744 31.125 31.823 0.077 0.000 0.650 235 V HN 0.401 nan 8.190 nan 0.000 0.450 236 S N -1.374 114.401 115.700 0.125 0.000 2.356 236 S HA -0.264 4.205 4.470 -0.001 0.000 0.223 236 S C 1.498 176.182 174.600 0.141 0.000 1.032 236 S CA 1.849 60.109 58.200 0.100 0.000 1.005 236 S CB -0.538 62.719 63.200 0.096 0.000 0.867 236 S HN 0.800 nan 8.310 nan 0.000 0.449 237 W N 2.466 123.808 121.300 0.072 0.000 2.355 237 W HA -0.042 4.619 4.660 0.002 0.000 0.309 237 W C 1.698 178.232 176.519 0.025 0.000 1.206 237 W CA 0.903 58.298 57.345 0.084 0.000 1.284 237 W CB -0.595 29.001 29.460 0.227 0.000 1.145 237 W HN 0.172 nan 8.180 nan 0.000 0.502 238 I N 1.045 121.566 120.570 -0.082 0.000 2.127 238 I HA -0.396 3.774 4.170 -0.001 0.000 0.241 238 I C 2.509 178.361 176.117 -0.443 0.000 1.075 238 I CA 1.992 63.047 61.300 -0.408 0.000 1.334 238 I CB -0.697 37.245 38.000 -0.097 0.000 1.040 238 I HN -0.026 nan 8.210 nan 0.000 0.405 239 K N 0.349 120.607 120.400 -0.237 0.000 2.026 239 K HA -0.228 4.091 4.320 -0.001 0.000 0.208 239 K C 2.175 178.621 176.600 -0.257 0.000 1.048 239 K CA 1.526 57.678 56.287 -0.224 0.000 0.929 239 K CB -0.242 32.190 32.500 -0.112 0.000 0.713 239 K HN 0.427 nan 8.250 nan 0.000 0.439 240 Q N -0.045 119.628 119.800 -0.213 0.000 2.084 240 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 240 Q C 2.125 177.957 176.000 -0.278 0.000 0.978 240 Q CA 1.731 57.425 55.803 -0.182 0.000 0.844 240 Q CB -0.134 28.553 28.738 -0.085 0.000 0.898 240 Q HN 0.319 nan 8.270 nan 0.000 0.426 241 T N 1.380 115.647 114.554 -0.478 0.000 2.674 241 T HA -0.105 4.244 4.350 -0.001 0.000 0.265 241 T C 1.915 176.258 174.700 -0.595 0.000 1.039 241 T CA 0.995 62.759 62.100 -0.559 0.000 1.150 241 T CB -0.215 68.093 68.868 -0.933 0.000 0.864 241 T HN 0.193 nan 8.240 nan 0.000 0.427 242 I N 1.503 121.558 120.570 -0.858 0.000 2.208 242 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 242 I C 2.883 178.745 176.117 -0.425 0.000 1.097 242 I CA 1.199 61.860 61.300 -1.066 0.000 1.363 242 I CB -0.500 36.817 38.000 -1.138 0.000 1.051 242 I HN 0.199 nan 8.210 nan 0.000 0.413 243 A N -0.279 122.362 122.820 -0.298 0.000 2.125 243 A HA -0.119 4.201 4.320 -0.001 0.000 0.219 243 A C 2.100 179.637 177.584 -0.078 0.000 1.156 243 A CA 1.810 53.761 52.037 -0.143 0.000 0.671 243 A CB -0.328 18.599 19.000 -0.121 0.000 0.794 243 A HN 0.442 nan 8.150 nan 0.000 0.459 244 S N -0.391 115.255 115.700 -0.090 0.000 2.650 244 S HA 0.233 4.703 4.470 -0.001 0.000 0.240 244 S C 0.225 174.842 174.600 0.029 0.000 1.007 244 S CA -0.665 57.519 58.200 -0.027 0.000 0.984 244 S CB 0.052 63.229 63.200 -0.037 0.000 0.910 244 S HN 0.577 nan 8.310 nan 0.000 0.509 245 N N 0.000 118.752 118.700 0.086 0.000 1.763 245 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 245 N CA 0.000 53.184 53.050 0.223 0.000 0.885 245 N CB 0.000 38.692 38.487 0.341 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667