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 2otv_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 ITSNMFcAXG YLEGXGKDSc QGDSGGPVVc SGKXXXXLQG DATA SEQUENCE IVSWGSXGcX AQKNKPGVYT KVcNYVSWIK QTIASN 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 0.000 176.104 176.117 -0.022 0.000 1.063 16 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 4.129 124.043 119.914 0.001 0.000 2.439 17 V HA 0.674 4.781 4.120 -0.021 0.000 0.282 17 V C 1.179 177.278 176.094 0.009 0.000 1.039 17 V CA 0.549 62.848 62.300 -0.002 0.000 0.913 17 V CB 1.232 33.058 31.823 0.005 0.000 0.983 17 V HN 1.147 nan 8.190 nan 0.000 0.460 18 G N 3.498 112.298 108.800 -0.000 0.000 2.160 18 G HA2 -0.151 3.796 3.960 -0.021 0.000 0.251 18 G HA3 -0.151 3.796 3.960 -0.021 0.000 0.251 18 G C 0.479 175.396 174.900 0.027 0.000 1.008 18 G CA 0.255 45.356 45.100 0.001 0.000 0.724 18 G HN 1.289 nan 8.290 nan 0.000 0.514 19 G N -0.696 108.123 108.800 0.032 0.000 2.641 19 G HA2 0.852 4.800 3.960 -0.021 0.000 0.239 19 G HA3 0.852 4.800 3.960 -0.021 0.000 0.239 19 G C -0.294 174.687 174.900 0.135 0.000 1.402 19 G CA -0.429 44.713 45.100 0.071 0.000 1.046 19 G HN 1.320 nan 8.290 nan 0.000 0.565 20 Y N -3.171 117.111 120.300 -0.031 0.000 2.581 20 Y HA 0.669 5.207 4.550 -0.020 0.000 0.345 20 Y C -0.173 175.701 175.900 -0.043 0.000 1.036 20 Y CA -1.303 56.778 58.100 -0.032 0.000 1.042 20 Y CB 0.785 39.230 38.460 -0.026 0.000 1.289 20 Y HN 0.396 nan 8.280 nan 0.000 0.471 21 T N 1.865 116.445 114.554 0.043 0.000 2.817 21 T HA 0.045 4.382 4.350 -0.021 0.000 0.295 21 T C 0.822 175.497 174.700 -0.042 0.000 0.958 21 T CA -0.192 61.883 62.100 -0.042 0.000 1.157 21 T CB 0.237 69.115 68.868 0.018 0.000 0.898 21 T HN 0.922 nan 8.240 nan 0.000 0.536 22 c N 2.833 121.314 118.600 -0.199 0.000 2.432 22 c HA 0.320 4.878 4.570 -0.021 0.000 0.277 22 c C 1.701 175.783 174.090 -0.014 0.000 1.249 22 c CA 0.545 56.777 56.329 -0.163 0.000 1.725 22 c CB -1.614 40.752 42.510 -0.241 0.000 2.028 22 c HN 1.245 nan 8.230 nan 0.000 0.477 23 G N -0.801 107.983 108.800 -0.028 0.000 2.770 23 G HA2 0.407 4.354 3.960 -0.021 0.000 0.686 23 G HA3 0.407 4.354 3.960 -0.021 0.000 0.686 23 G C -0.498 174.392 174.900 -0.017 0.000 1.180 23 G CA -0.485 44.615 45.100 -0.000 0.000 0.767 23 G HN 1.036 nan 8.290 nan 0.000 0.646 24 A N 2.262 125.083 122.820 0.002 0.000 2.545 24 A HA 0.491 4.798 4.320 -0.021 0.000 0.253 24 A C 1.482 179.064 177.584 -0.003 0.000 1.074 24 A CA 1.064 53.106 52.037 0.009 0.000 0.760 24 A CB -0.224 18.790 19.000 0.023 0.000 1.005 24 A HN 2.012 nan 8.150 nan 0.000 0.506 25 N N 1.128 119.821 118.700 -0.011 0.000 2.741 25 N HA -0.197 4.530 4.740 -0.021 0.000 0.250 25 N C 0.854 176.336 175.510 -0.046 0.000 1.115 25 N CA 1.598 54.634 53.050 -0.024 0.000 0.724 25 N CB -1.860 36.626 38.487 -0.002 0.000 1.090 25 N HN 1.067 nan 8.380 nan 0.000 0.558 26 T N -3.954 110.563 114.554 -0.062 0.000 3.100 26 T HA 0.220 4.557 4.350 -0.021 0.000 0.253 26 T C 0.800 175.433 174.700 -0.113 0.000 1.118 26 T CA 0.385 62.452 62.100 -0.056 0.000 1.058 26 T CB 0.411 69.263 68.868 -0.027 0.000 0.953 26 T HN 0.043 nan 8.240 nan 0.000 0.515 27 V N 3.577 123.359 119.914 -0.219 0.000 2.260 27 V HA 0.309 4.416 4.120 -0.021 0.000 0.263 27 V C -1.739 174.023 176.094 -0.553 0.000 1.036 27 V CA -1.623 60.395 62.300 -0.470 0.000 0.874 27 V CB 1.182 32.706 31.823 -0.497 0.000 1.116 27 V HN 0.174 nan 8.190 nan 0.000 0.454 28 P HA -0.098 nan 4.420 nan 0.000 0.230 28 P C 0.922 178.171 177.300 -0.085 0.000 1.158 28 P CA 0.959 63.972 63.100 -0.144 0.000 0.769 28 P CB 0.037 31.732 31.700 -0.009 0.000 0.807 29 Y N -1.505 118.819 120.300 0.040 0.000 2.466 29 Y HA 0.406 4.943 4.550 -0.022 0.000 0.272 29 Y C 1.076 177.014 175.900 0.063 0.000 1.169 29 Y CA -1.182 56.948 58.100 0.051 0.000 1.285 29 Y CB -1.256 37.230 38.460 0.043 0.000 1.078 29 Y HN -0.155 nan 8.280 nan 0.000 0.523 30 Q N 2.796 122.491 119.800 -0.174 0.000 2.304 30 Q HA 0.426 4.754 4.340 -0.021 0.000 0.260 30 Q C -0.480 175.610 176.000 0.151 0.000 0.965 30 Q CA -0.457 55.341 55.803 -0.009 0.000 0.898 30 Q CB 1.247 29.869 28.738 -0.193 0.000 1.196 30 Q HN 0.353 nan 8.270 nan 0.000 0.402 31 V N 1.019 121.064 119.914 0.218 0.000 2.960 31 V HA 0.829 4.936 4.120 -0.021 0.000 0.315 31 V C -0.680 175.594 176.094 0.301 0.000 1.087 31 V CA -0.698 61.738 62.300 0.227 0.000 0.982 31 V CB 2.015 33.917 31.823 0.131 0.000 1.039 31 V HN 0.748 nan 8.190 nan 0.000 0.437 32 S N 3.409 119.204 115.700 0.157 0.000 2.451 32 S HA 0.690 5.147 4.470 -0.021 0.000 0.301 32 S C -0.624 173.891 174.600 -0.142 0.000 1.116 32 S CA -0.748 57.474 58.200 0.038 0.000 1.093 32 S CB 0.579 63.601 63.200 -0.298 0.000 1.017 32 S HN 0.793 nan 8.310 nan 0.000 0.482 33 L N 5.368 126.378 121.223 -0.356 0.000 2.276 33 L HA 0.494 4.821 4.340 -0.021 0.000 0.286 33 L C 0.727 177.206 176.870 -0.651 0.000 1.061 33 L CA -0.612 53.895 54.840 -0.555 0.000 0.807 33 L CB 0.802 42.338 42.059 -0.873 0.000 1.177 33 L HN 0.683 nan 8.230 nan 0.000 0.429 38 G N 0.522 109.080 108.800 -0.404 0.000 2.195 38 G HA2 -0.060 3.887 3.960 -0.021 0.000 0.224 38 G HA3 -0.060 3.887 3.960 -0.021 0.000 0.224 38 G C -0.222 174.641 174.900 -0.062 0.000 0.990 38 G CA 0.599 45.583 45.100 -0.194 0.000 0.639 38 G HN 1.932 nan 8.290 nan 0.000 0.514 39 Y N -2.351 117.929 120.300 -0.034 0.000 2.662 39 Y HA 0.698 5.225 4.550 -0.039 0.000 0.334 39 Y C -0.466 175.450 175.900 0.027 0.000 1.185 39 Y CA -1.509 56.577 58.100 -0.024 0.000 1.074 39 Y CB 0.103 38.548 38.460 -0.024 0.000 1.330 39 Y HN 0.443 nan 8.280 nan 0.000 0.458 40 H N 2.214 121.321 119.070 0.062 0.000 2.803 40 H HA 0.357 4.902 4.556 -0.018 0.000 0.330 40 H C -0.088 175.362 175.328 0.204 0.000 1.057 40 H CA 0.366 56.386 56.048 -0.046 0.000 1.458 40 H CB 0.618 30.279 29.762 -0.168 0.000 1.470 40 H HN 0.674 nan 8.280 nan 0.000 0.560 41 F N 0.925 120.527 119.950 -0.580 0.000 2.876 41 F HA 0.440 4.972 4.527 0.008 0.000 0.344 41 F C -0.586 174.998 175.800 -0.361 0.000 1.029 41 F CA -0.695 57.139 58.000 -0.277 0.000 1.154 41 F CB 0.076 39.071 39.000 -0.008 0.000 1.040 41 F HN 0.488 nan 8.300 nan 0.000 0.576 42 c N 0.599 118.511 118.600 -1.147 0.000 3.312 42 c HA 0.747 5.304 4.570 -0.021 0.000 0.332 42 c C 0.620 174.494 174.090 -0.360 0.000 1.340 42 c CA -0.547 55.453 56.329 -0.549 0.000 1.265 42 c CB 1.149 43.390 42.510 -0.449 0.000 1.563 42 c HN 0.714 nan 8.230 nan 0.000 0.471 43 G N -0.020 108.780 108.800 -0.000 0.000 2.557 43 G HA2 0.813 4.760 3.960 -0.021 0.000 0.302 43 G HA3 0.813 4.760 3.960 -0.021 0.000 0.302 43 G C -0.222 174.708 174.900 0.051 0.000 1.311 43 G CA 0.232 45.422 45.100 0.150 0.000 1.030 43 G HN 1.458 nan 8.290 nan 0.000 0.509 44 G N -1.899 106.969 108.800 0.112 0.000 2.559 44 G HA2 0.530 4.477 3.960 -0.021 0.000 0.291 44 G HA3 0.530 4.477 3.960 -0.021 0.000 0.291 44 G C -1.383 173.608 174.900 0.152 0.000 1.424 44 G CA -0.307 44.852 45.100 0.097 0.000 0.786 44 G HN 0.894 nan 8.290 nan 0.000 0.485 45 S N -0.664 115.129 115.700 0.154 0.000 2.557 45 S HA 0.529 4.986 4.470 -0.021 0.000 0.291 45 S C -0.882 173.821 174.600 0.172 0.000 1.116 45 S CA -0.503 57.817 58.200 0.200 0.000 0.992 45 S CB 1.772 65.072 63.200 0.167 0.000 1.028 45 S HN 0.747 nan 8.310 nan 0.000 0.484 46 L N 4.603 125.943 121.223 0.195 0.000 2.315 46 L HA 0.448 4.776 4.340 -0.021 0.000 0.283 46 L C 0.541 177.497 176.870 0.143 0.000 1.089 46 L CA 0.175 55.114 54.840 0.164 0.000 0.833 46 L CB 0.113 42.267 42.059 0.158 0.000 1.170 46 L HN 0.814 nan 8.230 nan 0.000 0.442 47 I N 1.134 121.784 120.570 0.135 0.000 4.057 47 I HA 0.449 4.606 4.170 -0.021 0.000 0.334 47 I C -0.175 175.998 176.117 0.093 0.000 1.308 47 I CA -0.219 61.136 61.300 0.092 0.000 1.125 47 I CB -0.122 37.920 38.000 0.070 0.000 1.034 47 I HN 0.685 nan 8.210 nan 0.000 0.401 48 N N -0.502 118.279 118.700 0.135 0.000 3.355 48 N HA 0.028 4.755 4.740 -0.021 0.000 0.238 48 N C 0.382 175.976 175.510 0.139 0.000 1.466 48 N CA -0.094 53.033 53.050 0.128 0.000 0.882 48 N CB 0.563 39.126 38.487 0.127 0.000 1.406 48 N HN -0.088 nan 8.380 nan 0.000 0.500 49 S N -1.293 114.473 115.700 0.110 0.000 2.488 49 S HA -0.229 4.228 4.470 -0.021 0.000 0.246 49 S C 0.928 175.566 174.600 0.062 0.000 0.992 49 S CA 1.799 60.046 58.200 0.080 0.000 0.963 49 S CB -0.342 62.894 63.200 0.059 0.000 0.754 49 S HN 0.707 nan 8.310 nan 0.000 0.519 50 Q N -1.454 118.403 119.800 0.095 0.000 2.113 50 Q HA 0.331 4.659 4.340 -0.021 0.000 0.225 50 Q C -1.378 174.489 176.000 -0.221 0.000 0.786 50 Q CA -0.462 55.306 55.803 -0.060 0.000 0.989 50 Q CB 0.765 29.444 28.738 -0.098 0.000 1.174 50 Q HN 0.655 nan 8.270 nan 0.000 0.470 51 W N -0.097 121.208 121.300 0.008 0.000 2.883 51 W HA 0.617 5.264 4.660 -0.022 0.000 0.335 51 W C -0.975 175.555 176.519 0.018 0.000 1.083 51 W CA -0.668 56.679 57.345 0.003 0.000 1.233 51 W CB 1.685 31.135 29.460 -0.017 0.000 1.412 51 W HN -0.304 nan 8.180 nan 0.000 0.490 52 V N 3.490 123.567 119.914 0.272 0.000 2.680 52 V HA 0.589 4.696 4.120 -0.021 0.000 0.309 52 V C -0.881 175.331 176.094 0.198 0.000 1.052 52 V CA -1.172 61.240 62.300 0.186 0.000 0.908 52 V CB 1.896 33.785 31.823 0.110 0.000 1.001 52 V HN 0.322 nan 8.190 nan 0.000 0.431 53 V N 3.708 123.716 119.914 0.156 0.000 2.581 53 V HA 0.918 5.025 4.120 -0.021 0.000 0.303 53 V C -0.165 175.993 176.094 0.107 0.000 1.041 53 V CA 0.408 62.793 62.300 0.142 0.000 0.907 53 V CB 2.001 33.901 31.823 0.129 0.000 0.994 53 V HN 1.062 nan 8.190 nan 0.000 0.442 54 S N 4.158 119.910 115.700 0.086 0.000 2.727 54 S HA 0.835 5.292 4.470 -0.021 0.000 0.278 54 S C -0.614 173.984 174.600 -0.002 0.000 1.186 54 S CA -0.026 58.196 58.200 0.038 0.000 0.836 54 S CB 1.545 64.753 63.200 0.013 0.000 1.186 54 S HN 1.666 nan 8.310 nan 0.000 0.499 55 A N 0.896 123.676 122.820 -0.068 0.000 2.354 55 A HA 0.716 5.024 4.320 -0.021 0.000 0.269 55 A C 1.320 178.789 177.584 -0.192 0.000 1.109 55 A CA 0.235 52.193 52.037 -0.131 0.000 0.800 55 A CB 0.151 19.028 19.000 -0.205 0.000 1.045 55 A HN 1.494 nan 8.150 nan 0.000 0.489 56 A N 1.067 123.716 122.820 -0.284 0.000 1.972 56 A HA -0.163 4.144 4.320 -0.021 0.000 0.219 56 A C 1.756 179.109 177.584 -0.384 0.000 1.169 56 A CA 1.759 53.505 52.037 -0.486 0.000 0.635 56 A CB -0.969 17.348 19.000 -1.138 0.000 0.810 56 A HN 1.094 nan 8.150 nan 0.000 0.446 57 H N -2.168 116.764 119.070 -0.230 0.000 2.559 57 H HA -0.007 4.533 4.556 -0.026 0.000 0.273 57 H C 1.233 176.627 175.328 0.110 0.000 1.000 57 H CA 1.203 57.277 56.048 0.043 0.000 1.195 57 H CB -0.541 29.312 29.762 0.153 0.000 1.368 57 H HN 0.401 nan 8.280 nan 0.000 0.592 58 c N 1.061 119.548 118.600 -0.187 0.000 2.626 58 c HA 0.073 4.630 4.570 -0.021 0.000 0.266 58 c C 0.914 175.102 174.090 0.163 0.000 1.317 58 c CA -0.652 55.689 56.329 0.019 0.000 1.716 58 c CB -2.183 40.309 42.510 -0.031 0.000 1.819 58 c HN 0.596 nan 8.230 nan 0.000 0.578 59 Y N 3.031 123.338 120.300 0.012 0.000 2.712 59 Y HA 0.246 4.784 4.550 -0.020 0.000 0.333 59 Y C 0.316 176.209 175.900 -0.011 0.000 1.225 59 Y CA 1.021 59.132 58.100 0.019 0.000 1.499 59 Y CB 0.092 38.551 38.460 -0.002 0.000 1.288 59 Y HN 0.247 nan 8.280 nan 0.000 0.575 60 K N 3.253 123.048 120.400 -1.008 0.000 2.575 60 K HA 0.338 4.645 4.320 -0.021 0.000 0.279 60 K C -1.195 174.896 176.600 -0.850 0.000 0.969 60 K CA -0.866 54.853 56.287 -0.947 0.000 0.868 60 K CB 1.865 33.967 32.500 -0.663 0.000 1.457 60 K HN 0.691 nan 8.250 nan 0.000 0.426 61 S N -0.571 114.797 115.700 -0.555 0.000 2.632 61 S HA 0.585 5.042 4.470 -0.021 0.000 0.271 61 S C 0.746 175.220 174.600 -0.210 0.000 1.260 61 S CA 0.220 58.259 58.200 -0.269 0.000 1.010 61 S CB 1.255 64.376 63.200 -0.131 0.000 0.965 61 S HN 0.986 nan 8.310 nan 0.000 0.534 62 G N 1.052 109.773 108.800 -0.132 0.000 2.248 62 G HA2 -0.195 3.752 3.960 -0.021 0.000 0.263 62 G HA3 -0.195 3.752 3.960 -0.021 0.000 0.263 62 G C -0.209 174.623 174.900 -0.113 0.000 1.082 62 G CA -0.070 44.961 45.100 -0.115 0.000 0.863 62 G HN 0.805 nan 8.290 nan 0.000 0.495 63 I N 0.108 120.630 120.570 -0.080 0.000 2.395 63 I HA 0.311 4.468 4.170 -0.021 0.000 0.289 63 I C 0.675 176.760 176.117 -0.054 0.000 1.023 63 I CA -0.259 61.023 61.300 -0.029 0.000 1.350 63 I CB 1.549 39.564 38.000 0.025 0.000 1.409 63 I HN 0.292 nan 8.210 nan 0.000 0.507 64 Q N 5.544 125.297 119.800 -0.077 0.000 2.322 64 Q HA 0.456 4.784 4.340 -0.021 0.000 0.265 64 Q C -1.483 174.453 176.000 -0.107 0.000 0.985 64 Q CA -0.696 55.049 55.803 -0.098 0.000 0.849 64 Q CB 2.084 30.733 28.738 -0.148 0.000 1.274 64 Q HN 0.486 nan 8.270 nan 0.000 0.449 65 V N 5.005 124.881 119.914 -0.063 0.000 2.432 65 V HA 0.404 4.511 4.120 -0.021 0.000 0.275 65 V C -0.147 175.949 176.094 0.003 0.000 1.043 65 V CA -0.351 61.923 62.300 -0.043 0.000 0.925 65 V CB 1.269 33.084 31.823 -0.014 0.000 0.985 65 V HN 0.729 nan 8.190 nan 0.000 0.466 66 R N 5.568 126.064 120.500 -0.007 0.000 2.288 66 R HA 0.626 4.953 4.340 -0.021 0.000 0.326 66 R C -0.931 175.450 176.300 0.136 0.000 0.959 66 R CA -0.492 55.670 56.100 0.103 0.000 0.834 66 R CB 1.327 31.588 30.300 -0.065 0.000 1.157 66 R HN 0.584 nan 8.270 nan 0.000 0.470 70 E N 0.576 120.881 120.200 0.174 0.000 2.331 70 E HA 0.374 4.711 4.350 -0.021 0.000 0.272 70 E C 0.095 176.878 176.600 0.304 0.000 1.036 70 E CA -0.162 56.365 56.400 0.212 0.000 0.864 70 E CB 2.505 32.299 29.700 0.158 0.000 1.035 70 E HN 0.200 nan 8.360 nan 0.000 0.408 71 D N 0.943 121.489 120.400 0.243 0.000 3.137 71 D HA -0.064 4.564 4.640 -0.021 0.000 0.236 71 D C -0.033 176.470 176.300 0.339 0.000 1.557 71 D CA -0.062 54.102 54.000 0.273 0.000 1.305 71 D CB 0.249 41.128 40.800 0.132 0.000 1.065 71 D HN 0.229 nan 8.370 nan 0.000 0.290 72 N N 1.211 120.017 118.700 0.178 0.000 2.405 72 N HA 0.057 4.784 4.740 -0.021 0.000 0.260 72 N C 1.173 176.697 175.510 0.024 0.000 1.152 72 N CA -0.044 53.080 53.050 0.124 0.000 0.948 72 N CB 0.570 39.104 38.487 0.079 0.000 1.111 72 N HN 0.434 nan 8.380 nan 0.000 0.485 73 I N 0.316 120.818 120.570 -0.114 0.000 3.334 73 I HA 0.053 4.210 4.170 -0.021 0.000 0.282 73 I C 0.419 176.455 176.117 -0.136 0.000 1.313 73 I CA 0.577 61.715 61.300 -0.270 0.000 1.396 73 I CB -0.063 37.534 38.000 -0.670 0.000 1.054 73 I HN 0.190 nan 8.210 nan 0.000 0.495 74 N N 0.680 119.345 118.700 -0.058 0.000 2.205 74 N HA 0.269 4.997 4.740 -0.021 0.000 0.201 74 N C -0.403 175.112 175.510 0.008 0.000 1.128 74 N CA 0.263 53.299 53.050 -0.024 0.000 0.867 74 N CB 1.736 40.217 38.487 -0.010 0.000 0.996 74 N HN 0.172 nan 8.380 nan 0.000 0.503 75 V N 1.088 121.015 119.914 0.022 0.000 2.638 75 V HA 0.334 4.441 4.120 -0.021 0.000 0.306 75 V C -0.031 176.093 176.094 0.049 0.000 1.052 75 V CA -0.902 61.418 62.300 0.034 0.000 0.885 75 V CB 2.749 34.590 31.823 0.031 0.000 0.999 75 V HN -0.294 nan 8.190 nan 0.000 0.424 76 V N 4.286 124.230 119.914 0.049 0.000 2.439 76 V HA 0.198 4.305 4.120 -0.021 0.000 0.271 76 V C 0.960 177.063 176.094 0.014 0.000 1.040 76 V CA 0.289 62.612 62.300 0.039 0.000 1.002 76 V CB 0.709 32.548 31.823 0.026 0.000 1.000 76 V HN 1.033 nan 8.190 nan 0.000 0.477 77 E N 3.431 123.637 120.200 0.010 0.000 2.431 77 E HA 0.279 4.617 4.350 -0.021 0.000 0.200 77 E C 1.578 178.171 176.600 -0.010 0.000 0.995 77 E CA 0.662 57.067 56.400 0.007 0.000 0.915 77 E CB 0.806 30.520 29.700 0.023 0.000 0.930 77 E HN 1.010 nan 8.360 nan 0.000 0.496 78 G N 1.268 110.048 108.800 -0.033 0.000 2.260 78 G HA2 -0.160 3.787 3.960 -0.021 0.000 0.179 78 G HA3 -0.160 3.787 3.960 -0.021 0.000 0.179 78 G C 0.589 175.456 174.900 -0.055 0.000 1.002 78 G CA -0.188 44.884 45.100 -0.046 0.000 0.677 78 G HN 0.101 nan 8.290 nan 0.000 0.486 79 N N 0.737 119.409 118.700 -0.047 0.000 2.177 79 N HA 0.190 4.918 4.740 -0.021 0.000 0.218 79 N C 0.021 175.495 175.510 -0.060 0.000 1.182 79 N CA 0.127 53.152 53.050 -0.042 0.000 0.882 79 N CB 0.822 39.303 38.487 -0.011 0.000 1.052 79 N HN 0.520 nan 8.380 nan 0.000 0.519 80 E N 1.071 121.201 120.200 -0.117 0.000 2.383 80 E HA 0.183 4.520 4.350 -0.021 0.000 0.264 80 E C -0.174 176.267 176.600 -0.266 0.000 1.050 80 E CA 0.367 56.660 56.400 -0.178 0.000 0.896 80 E CB 0.861 30.341 29.700 -0.366 0.000 0.982 80 E HN 0.050 nan 8.360 nan 0.000 0.424 81 Q N 1.791 121.497 119.800 -0.156 0.000 2.292 81 Q HA 0.381 4.708 4.340 -0.021 0.000 0.270 81 Q C -1.108 174.941 176.000 0.082 0.000 1.024 81 Q CA -0.276 55.455 55.803 -0.121 0.000 0.768 81 Q CB 1.545 30.266 28.738 -0.027 0.000 1.250 81 Q HN 0.492 nan 8.270 nan 0.000 0.447 82 F N 3.969 123.903 119.950 -0.027 0.000 2.388 82 F HA 0.574 5.091 4.527 -0.016 0.000 0.358 82 F C 0.063 175.841 175.800 -0.037 0.000 1.122 82 F CA -0.945 57.034 58.000 -0.036 0.000 1.056 82 F CB 1.065 40.041 39.000 -0.040 0.000 1.155 82 F HN 0.267 nan 8.300 nan 0.000 0.461 83 I N 2.245 122.898 120.570 0.138 0.000 2.534 83 I HA 0.202 4.359 4.170 -0.021 0.000 0.288 83 I C -0.339 175.781 176.117 0.005 0.000 1.077 83 I CA -0.593 60.736 61.300 0.049 0.000 1.051 83 I CB 2.152 40.164 38.000 0.020 0.000 1.234 83 I HN 0.416 nan 8.210 nan 0.000 0.425 84 S N 3.573 119.266 115.700 -0.012 0.000 2.576 84 S HA 0.466 4.923 4.470 -0.021 0.000 0.276 84 S C 0.349 174.915 174.600 -0.056 0.000 1.339 84 S CA -0.600 57.578 58.200 -0.037 0.000 1.039 84 S CB 1.174 64.352 63.200 -0.036 0.000 0.902 84 S HN 0.688 nan 8.310 nan 0.000 0.516 85 A N 1.795 124.579 122.820 -0.061 0.000 2.388 85 A HA 0.445 4.752 4.320 -0.021 0.000 0.257 85 A C 1.163 178.699 177.584 -0.080 0.000 1.095 85 A CA -0.237 51.753 52.037 -0.079 0.000 0.791 85 A CB 0.229 19.196 19.000 -0.055 0.000 1.029 85 A HN 0.901 nan 8.150 nan 0.000 0.489 86 S N 0.876 116.508 115.700 -0.113 0.000 2.497 86 S HA 0.244 4.701 4.470 -0.021 0.000 0.221 86 S C 0.451 175.008 174.600 -0.073 0.000 1.037 86 S CA 0.452 58.596 58.200 -0.093 0.000 0.920 86 S CB -0.013 63.118 63.200 -0.116 0.000 0.800 86 S HN 0.790 nan 8.310 nan 0.000 0.505 87 K N 0.439 120.785 120.400 -0.091 0.000 2.557 87 K HA 0.536 4.843 4.320 -0.021 0.000 0.261 87 K C -1.871 174.735 176.600 0.010 0.000 0.932 87 K CA -0.327 55.942 56.287 -0.029 0.000 0.829 87 K CB 2.010 34.489 32.500 -0.035 0.000 1.358 87 K HN 0.105 nan 8.250 nan 0.000 0.430 88 S N 3.109 118.867 115.700 0.096 0.000 2.500 88 S HA 0.608 5.065 4.470 -0.021 0.000 0.301 88 S C -0.826 173.881 174.600 0.178 0.000 1.092 88 S CA -0.699 57.598 58.200 0.162 0.000 1.030 88 S CB 0.907 64.249 63.200 0.237 0.000 1.031 88 S HN 0.473 nan 8.310 nan 0.000 0.483 89 I N 2.606 123.304 120.570 0.213 0.000 2.448 89 I HA 0.324 4.481 4.170 -0.021 0.000 0.281 89 I C -0.671 175.601 176.117 0.259 0.000 1.027 89 I CA -0.765 60.665 61.300 0.216 0.000 1.111 89 I CB 1.624 39.764 38.000 0.233 0.000 1.236 89 I HN 0.253 nan 8.210 nan 0.000 0.452 90 V N 5.190 125.192 119.914 0.147 0.000 2.649 90 V HA 0.100 4.207 4.120 -0.021 0.000 0.292 90 V C 0.711 176.899 176.094 0.157 0.000 1.055 90 V CA -0.394 61.962 62.300 0.093 0.000 1.023 90 V CB 0.983 32.766 31.823 -0.067 0.000 0.992 90 V HN 0.620 nan 8.190 nan 0.000 0.480 91 H N 7.752 126.790 119.070 -0.052 0.000 3.064 91 H HA 0.005 4.547 4.556 -0.023 0.000 0.329 91 H C -1.454 173.804 175.328 -0.117 0.000 1.020 91 H CA -0.806 55.039 56.048 -0.338 0.000 1.402 91 H CB 1.552 30.946 29.762 -0.613 0.000 1.379 91 H HN 0.414 nan 8.280 nan 0.000 0.594 92 P HA -0.079 nan 4.420 nan 0.000 0.221 92 P C 0.609 177.927 177.300 0.031 0.000 1.145 92 P CA 0.920 63.943 63.100 -0.128 0.000 0.795 92 P CB 0.420 32.009 31.700 -0.185 0.000 0.775 93 S N -1.989 113.855 115.700 0.240 0.000 2.602 93 S HA 0.107 4.564 4.470 -0.021 0.000 0.240 93 S C 0.182 174.886 174.600 0.173 0.000 0.992 93 S CA -0.658 57.662 58.200 0.201 0.000 0.971 93 S CB -0.830 62.487 63.200 0.195 0.000 0.855 93 S HN 0.186 nan 8.310 nan 0.000 0.481 94 Y N 3.481 123.824 120.300 0.071 0.000 2.721 94 Y HA 0.115 4.649 4.550 -0.026 0.000 0.329 94 Y C 0.223 176.113 175.900 -0.017 0.000 1.211 94 Y CA 0.170 58.266 58.100 -0.006 0.000 1.512 94 Y CB 0.302 38.760 38.460 -0.003 0.000 1.249 94 Y HN 0.084 nan 8.280 nan 0.000 0.549 95 N N 3.925 122.272 118.700 -0.588 0.000 2.479 95 N HA 0.049 4.776 4.740 -0.021 0.000 0.261 95 N C 0.189 175.169 175.510 -0.883 0.000 0.979 95 N CA 0.127 52.821 53.050 -0.593 0.000 0.930 95 N CB 1.497 39.813 38.487 -0.285 0.000 1.172 95 N HN 0.803 nan 8.380 nan 0.000 0.499 96 S N 2.800 117.966 115.700 -0.889 0.000 2.481 96 S HA -0.055 4.402 4.470 -0.021 0.000 0.231 96 S C 1.085 175.500 174.600 -0.307 0.000 0.996 96 S CA 0.730 58.582 58.200 -0.579 0.000 0.942 96 S CB -0.217 62.837 63.200 -0.243 0.000 0.768 96 S HN 0.653 nan 8.310 nan 0.000 0.520 97 N N 1.332 119.861 118.700 -0.286 0.000 2.290 97 N HA -0.023 4.704 4.740 -0.021 0.000 0.179 97 N C 1.713 177.061 175.510 -0.270 0.000 1.016 97 N CA 1.493 54.408 53.050 -0.225 0.000 0.871 97 N CB -0.136 38.247 38.487 -0.173 0.000 0.987 97 N HN 0.716 nan 8.380 nan 0.000 0.431 98 T N -1.641 112.744 114.554 -0.282 0.000 3.044 98 T HA 0.259 4.596 4.350 -0.021 0.000 0.250 98 T C 0.905 175.387 174.700 -0.363 0.000 1.081 98 T CA -0.143 61.774 62.100 -0.304 0.000 1.040 98 T CB 0.025 68.773 68.868 -0.200 0.000 0.962 98 T HN 0.144 nan 8.240 nan 0.000 0.506 99 L N 0.440 121.484 121.223 -0.298 0.000 4.496 99 L HA -0.191 4.136 4.340 -0.021 0.000 0.419 99 L C 0.398 177.274 176.870 0.011 0.000 1.139 99 L CA 0.207 54.969 54.840 -0.131 0.000 0.975 99 L CB -2.420 39.476 42.059 -0.272 0.000 2.099 99 L HN 0.568 nan 8.230 nan 0.000 0.818 100 N N 1.340 120.011 118.700 -0.048 0.000 2.492 100 N HA 0.085 4.812 4.740 -0.021 0.000 0.262 100 N C 0.489 176.038 175.510 0.065 0.000 1.202 100 N CA 0.625 53.687 53.050 0.019 0.000 0.926 100 N CB 0.225 38.698 38.487 -0.024 0.000 1.078 100 N HN 0.357 nan 8.380 nan 0.000 0.454 101 N N 1.140 119.873 118.700 0.056 0.000 2.756 101 N HA -0.193 4.534 4.740 -0.021 0.000 0.248 101 N C -1.560 173.919 175.510 -0.051 0.000 1.062 101 N CA 0.247 53.233 53.050 -0.107 0.000 0.696 101 N CB -0.788 37.546 38.487 -0.254 0.000 0.946 101 N HN 0.587 nan 8.380 nan 0.000 0.548 102 D N 1.319 121.735 120.400 0.027 0.000 2.551 102 D HA 0.396 5.023 4.640 -0.021 0.000 0.223 102 D C -0.428 175.781 176.300 -0.153 0.000 1.144 102 D CA 0.182 54.196 54.000 0.023 0.000 1.025 102 D CB 0.039 40.959 40.800 0.201 0.000 1.085 102 D HN 0.477 nan 8.370 nan 0.000 0.506 103 I N 2.512 122.922 120.570 -0.267 0.000 2.775 103 I HA 0.397 4.554 4.170 -0.021 0.000 0.295 103 I C -1.634 174.445 176.117 -0.064 0.000 1.287 103 I CA -0.843 60.334 61.300 -0.205 0.000 1.029 103 I CB 1.451 39.199 38.000 -0.420 0.000 1.282 103 I HN 0.219 nan 8.210 nan 0.000 0.426 104 M N 6.592 126.239 119.600 0.079 0.000 2.520 104 M HA 0.604 5.071 4.480 -0.021 0.000 0.283 104 M C -2.314 174.139 176.300 0.256 0.000 1.237 104 M CA -0.792 54.633 55.300 0.209 0.000 0.885 104 M CB 2.393 35.057 32.600 0.107 0.000 1.727 104 M HN 0.436 nan 8.290 nan 0.000 0.468 105 L N 2.728 124.133 121.223 0.303 0.000 2.334 105 L HA 0.709 5.036 4.340 -0.021 0.000 0.276 105 L C -1.136 175.924 176.870 0.315 0.000 1.014 105 L CA -0.753 54.264 54.840 0.295 0.000 0.815 105 L CB 2.176 44.361 42.059 0.211 0.000 1.268 105 L HN 0.696 nan 8.230 nan 0.000 0.428 106 I N 2.885 123.625 120.570 0.283 0.000 2.447 106 I HA 0.337 4.494 4.170 -0.021 0.000 0.287 106 I C -0.377 175.659 176.117 -0.135 0.000 1.023 106 I CA -0.580 60.777 61.300 0.095 0.000 1.083 106 I CB 2.007 40.041 38.000 0.057 0.000 1.245 106 I HN 0.487 nan 8.210 nan 0.000 0.434 107 K N 6.927 127.034 120.400 -0.489 0.000 2.183 107 K HA 0.579 4.886 4.320 -0.021 0.000 0.274 107 K C -0.912 175.386 176.600 -0.503 0.000 1.009 107 K CA -0.565 55.111 56.287 -1.017 0.000 0.888 107 K CB 1.054 32.723 32.500 -1.385 0.000 1.078 107 K HN 0.557 nan 8.250 nan 0.000 0.459 108 L N 4.444 125.405 121.223 -0.437 0.000 2.395 108 L HA 0.164 4.492 4.340 -0.021 0.000 0.269 108 L C 1.641 178.387 176.870 -0.206 0.000 1.133 108 L CA -0.179 54.522 54.840 -0.232 0.000 0.812 108 L CB 0.968 42.935 42.059 -0.153 0.000 1.125 108 L HN 0.796 nan 8.230 nan 0.000 0.452 109 K N 1.209 121.531 120.400 -0.130 0.000 2.147 109 K HA -0.101 4.206 4.320 -0.021 0.000 0.205 109 K C 0.454 177.005 176.600 -0.082 0.000 1.049 109 K CA 1.207 57.435 56.287 -0.098 0.000 0.936 109 K CB 0.257 32.719 32.500 -0.064 0.000 0.722 109 K HN 0.767 nan 8.250 nan 0.000 0.446 110 S N -1.365 114.291 115.700 -0.072 0.000 2.588 110 S HA 0.654 5.111 4.470 -0.021 0.000 0.275 110 S C -0.870 173.701 174.600 -0.049 0.000 1.130 110 S CA -0.897 57.272 58.200 -0.052 0.000 0.855 110 S CB 1.797 64.978 63.200 -0.032 0.000 1.116 110 S HN 0.216 nan 8.310 nan 0.000 0.472 111 A N 1.145 123.946 122.820 -0.032 0.000 2.477 111 A HA 0.683 4.990 4.320 -0.021 0.000 0.246 111 A C 0.774 178.355 177.584 -0.005 0.000 1.078 111 A CA -0.026 52.001 52.037 -0.016 0.000 0.770 111 A CB -0.576 18.425 19.000 0.002 0.000 1.011 111 A HN 1.685 nan 8.150 nan 0.000 0.494 112 A N 2.088 124.912 122.820 0.006 0.000 2.386 112 A HA 0.499 4.806 4.320 -0.021 0.000 0.248 112 A C 0.783 178.376 177.584 0.015 0.000 1.082 112 A CA 0.231 52.276 52.037 0.014 0.000 0.789 112 A CB 0.132 19.149 19.000 0.029 0.000 1.025 112 A HN 1.205 nan 8.150 nan 0.000 0.490 113 S N 1.324 117.029 115.700 0.009 0.000 2.416 113 S HA 0.440 4.897 4.470 -0.021 0.000 0.287 113 S C -0.287 174.323 174.600 0.016 0.000 1.139 113 S CA -0.460 57.746 58.200 0.009 0.000 1.058 113 S CB -0.675 62.524 63.200 -0.002 0.000 0.967 113 S HN 0.477 nan 8.310 nan 0.000 0.495 114 L N 5.976 127.212 121.223 0.022 0.000 2.276 114 L HA 0.445 4.773 4.340 -0.021 0.000 0.286 114 L C 0.252 177.136 176.870 0.025 0.000 1.061 114 L CA -0.534 54.324 54.840 0.030 0.000 0.807 114 L CB 0.580 42.661 42.059 0.037 0.000 1.177 114 L HN 0.784 nan 8.230 nan 0.000 0.429 115 N N -0.420 118.295 118.700 0.026 0.000 3.479 115 N HA 0.202 4.929 4.740 -0.021 0.000 0.336 115 N C 0.457 175.983 175.510 0.026 0.000 1.623 115 N CA -0.233 52.830 53.050 0.021 0.000 0.759 115 N CB 0.330 38.824 38.487 0.013 0.000 2.016 115 N HN 0.262 nan 8.380 nan 0.000 0.637 116 S N -1.218 114.494 115.700 0.021 0.000 2.453 116 S HA 0.022 4.480 4.470 -0.021 0.000 0.231 116 S C 1.168 175.781 174.600 0.021 0.000 1.005 116 S CA 0.513 58.726 58.200 0.022 0.000 0.949 116 S CB -0.393 62.818 63.200 0.017 0.000 0.774 116 S HN 0.535 nan 8.310 nan 0.000 0.510 117 R N -0.127 120.383 120.500 0.017 0.000 2.373 117 R HA 0.371 4.698 4.340 -0.021 0.000 0.221 117 R C -0.787 175.523 176.300 0.017 0.000 0.893 117 R CA 0.115 56.222 56.100 0.011 0.000 1.049 117 R CB 0.963 31.268 30.300 0.008 0.000 1.119 117 R HN 0.247 nan 8.270 nan 0.000 0.535 118 V N 1.308 121.239 119.914 0.028 0.000 2.419 118 V HA 0.667 4.775 4.120 -0.021 0.000 0.287 118 V C -0.747 175.383 176.094 0.059 0.000 1.017 118 V CA -0.747 61.579 62.300 0.043 0.000 0.844 118 V CB 1.381 33.227 31.823 0.038 0.000 1.011 118 V HN 0.208 nan 8.190 nan 0.000 0.429 119 A N 3.499 126.371 122.820 0.087 0.000 2.572 119 A HA 0.926 5.233 4.320 -0.021 0.000 0.295 119 A C -0.135 177.542 177.584 0.153 0.000 1.072 119 A CA -0.400 51.700 52.037 0.106 0.000 0.691 119 A CB 2.015 21.080 19.000 0.107 0.000 1.291 119 A HN 0.936 nan 8.150 nan 0.000 0.404 120 S N 0.162 115.936 115.700 0.124 0.000 2.617 120 S HA 0.672 5.129 4.470 -0.021 0.000 0.269 120 S C -0.201 174.455 174.600 0.094 0.000 1.292 120 S CA -0.316 57.956 58.200 0.120 0.000 1.010 120 S CB 0.988 64.238 63.200 0.084 0.000 0.944 120 S HN 1.261 nan 8.310 nan 0.000 0.536 121 I N 1.244 121.828 120.570 0.023 0.000 2.441 121 I HA 0.444 4.601 4.170 -0.021 0.000 0.295 121 I C -0.098 175.969 176.117 -0.083 0.000 0.994 121 I CA -0.190 61.029 61.300 -0.135 0.000 1.144 121 I CB 1.779 39.480 38.000 -0.497 0.000 1.314 121 I HN 0.785 nan 8.210 nan 0.000 0.445 122 S N 6.682 122.335 115.700 -0.078 0.000 2.576 122 S HA 0.426 4.883 4.470 -0.021 0.000 0.276 122 S C -0.050 174.522 174.600 -0.047 0.000 1.339 122 S CA -0.492 57.680 58.200 -0.046 0.000 1.039 122 S CB 0.308 63.486 63.200 -0.036 0.000 0.902 122 S HN 0.480 nan 8.310 nan 0.000 0.516 123 L N 4.119 125.328 121.223 -0.022 0.000 2.436 123 L HA 0.350 4.678 4.340 -0.021 0.000 0.265 123 L C -1.800 175.066 176.870 -0.007 0.000 1.168 123 L CA -1.873 52.964 54.840 -0.005 0.000 0.815 123 L CB 0.135 42.198 42.059 0.008 0.000 1.109 123 L HN 0.399 nan 8.230 nan 0.000 0.462 124 P HA 0.171 nan 4.420 nan 0.000 0.276 124 P C -0.674 176.625 177.300 -0.001 0.000 1.244 124 P CA -0.386 62.710 63.100 -0.006 0.000 0.801 124 P CB 0.976 32.674 31.700 -0.003 0.000 1.006 128 c N 2.280 120.855 118.600 -0.043 0.000 2.652 128 c HA 0.795 5.352 4.570 -0.021 0.000 0.412 128 c C 1.503 175.535 174.090 -0.098 0.000 1.294 128 c CA 0.279 56.568 56.329 -0.066 0.000 2.127 128 c CB -0.299 42.175 42.510 -0.059 0.000 2.691 128 c HN 1.108 nan 8.230 nan 0.000 0.615 129 A N 3.369 126.096 122.820 -0.155 0.000 2.304 129 A HA 0.644 4.952 4.320 -0.021 0.000 0.271 129 A C 0.342 177.811 177.584 -0.191 0.000 1.091 129 A CA -0.102 51.829 52.037 -0.176 0.000 0.812 129 A CB 0.331 19.196 19.000 -0.226 0.000 1.056 129 A HN 0.897 nan 8.150 nan 0.000 0.489 133 G N 0.042 108.802 108.800 -0.067 0.000 2.284 133 G HA2 -0.093 3.854 3.960 -0.021 0.000 0.230 133 G HA3 -0.093 3.854 3.960 -0.021 0.000 0.230 133 G C 0.578 175.441 174.900 -0.062 0.000 1.021 133 G CA 0.635 45.701 45.100 -0.056 0.000 0.619 133 G HN 1.768 nan 8.290 nan 0.000 0.510 134 T N 2.253 116.759 114.554 -0.080 0.000 2.888 134 T HA 0.423 4.760 4.350 -0.021 0.000 0.301 134 T C 0.312 174.967 174.700 -0.075 0.000 1.001 134 T CA 0.447 62.500 62.100 -0.079 0.000 1.147 134 T CB 1.509 70.314 68.868 -0.105 0.000 0.931 134 T HN 0.503 nan 8.240 nan 0.000 0.541 135 Q N 1.767 121.538 119.800 -0.049 0.000 2.261 135 Q HA 0.399 4.726 4.340 -0.021 0.000 0.252 135 Q C -1.080 174.902 176.000 -0.030 0.000 0.915 135 Q CA -0.507 55.277 55.803 -0.032 0.000 0.915 135 Q CB 0.440 29.175 28.738 -0.004 0.000 1.204 135 Q HN 0.770 nan 8.270 nan 0.000 0.421 136 c N 2.916 121.501 118.600 -0.026 0.000 2.971 136 c HA 0.617 5.174 4.570 -0.021 0.000 0.310 136 c C -0.976 173.122 174.090 0.014 0.000 1.285 136 c CA -0.975 55.342 56.329 -0.020 0.000 1.593 136 c CB 1.314 43.792 42.510 -0.054 0.000 2.076 136 c HN 0.855 nan 8.230 nan 0.000 0.472 137 L N 2.196 123.436 121.223 0.029 0.000 2.313 137 L HA 0.744 5.071 4.340 -0.021 0.000 0.283 137 L C -0.834 176.056 176.870 0.034 0.000 1.013 137 L CA -0.008 54.865 54.840 0.055 0.000 0.816 137 L CB 0.460 42.574 42.059 0.091 0.000 1.236 137 L HN 0.585 nan 8.230 nan 0.000 0.419 138 I N 4.043 124.620 120.570 0.012 0.000 2.530 138 I HA 0.668 4.825 4.170 -0.021 0.000 0.297 138 I C -0.360 175.736 176.117 -0.035 0.000 1.011 138 I CA -0.367 60.935 61.300 0.003 0.000 1.107 138 I CB 2.081 40.086 38.000 0.008 0.000 1.285 138 I HN 0.741 nan 8.210 nan 0.000 0.436 139 S N 3.007 118.681 115.700 -0.044 0.000 2.556 139 S HA 1.000 5.457 4.470 -0.021 0.000 0.271 139 S C -0.590 173.908 174.600 -0.170 0.000 1.135 139 S CA -0.711 57.390 58.200 -0.164 0.000 0.858 139 S CB 2.406 65.471 63.200 -0.225 0.000 1.114 139 S HN 1.157 nan 8.310 nan 0.000 0.468 140 G N -0.150 108.463 108.800 -0.312 0.000 2.328 140 G HA2 0.402 4.349 3.960 -0.021 0.000 0.295 140 G HA3 0.402 4.349 3.960 -0.021 0.000 0.295 140 G C -1.476 173.224 174.900 -0.332 0.000 1.413 140 G CA -0.800 44.140 45.100 -0.267 0.000 0.817 140 G HN 0.646 nan 8.290 nan 0.000 0.546 141 W N 1.293 122.561 121.300 -0.055 0.000 3.015 141 W HA 0.409 5.057 4.660 -0.020 0.000 0.429 141 W C 0.993 177.537 176.519 0.042 0.000 0.976 141 W CA -0.161 57.115 57.345 -0.115 0.000 2.086 141 W CB 0.892 30.100 29.460 -0.421 0.000 1.125 141 W HN 0.800 nan 8.180 nan 0.000 0.721 142 G N 1.116 110.065 108.800 0.248 0.000 2.621 142 G HA2 -0.044 3.903 3.960 -0.021 0.000 0.271 142 G HA3 -0.044 3.903 3.960 -0.021 0.000 0.271 142 G C 0.038 174.923 174.900 -0.024 0.000 1.236 142 G CA -0.431 44.813 45.100 0.239 0.000 0.958 142 G HN -0.052 nan 8.290 nan 0.000 0.512 143 N N -0.798 117.734 118.700 -0.281 0.000 2.353 143 N HA -0.005 4.722 4.740 -0.021 0.000 0.248 143 N C 1.467 176.829 175.510 -0.246 0.000 1.240 143 N CA 0.806 53.501 53.050 -0.592 0.000 0.862 143 N CB 0.923 39.103 38.487 -0.512 0.000 1.086 143 N HN 0.475 nan 8.380 nan 0.000 0.453 144 T N -0.954 113.469 114.554 -0.218 0.000 3.054 144 T HA 0.255 4.593 4.350 -0.021 0.000 0.255 144 T C 0.160 174.815 174.700 -0.076 0.000 1.035 144 T CA -0.011 62.027 62.100 -0.105 0.000 0.941 144 T CB 0.220 69.045 68.868 -0.072 0.000 1.026 144 T HN 0.189 nan 8.240 nan 0.000 0.533 145 K N 1.660 122.006 120.400 -0.091 0.000 2.259 145 K HA 0.496 4.803 4.320 -0.021 0.000 0.249 145 K C 0.871 177.451 176.600 -0.033 0.000 0.942 145 K CA -0.334 55.922 56.287 -0.050 0.000 0.816 145 K CB 2.006 34.480 32.500 -0.043 0.000 1.155 145 K HN 0.185 nan 8.250 nan 0.000 0.428 146 S N -0.528 115.164 115.700 -0.012 0.000 2.478 146 S HA 0.073 4.531 4.470 -0.021 0.000 0.222 146 S C 0.562 175.166 174.600 0.007 0.000 1.008 146 S CA 0.053 58.254 58.200 0.002 0.000 0.928 146 S CB 0.238 63.444 63.200 0.009 0.000 0.781 146 S HN 0.353 nan 8.310 nan 0.000 0.518 147 S N 0.787 116.489 115.700 0.003 0.000 2.561 147 S HA 0.731 5.188 4.470 -0.021 0.000 0.303 147 S C 0.207 174.810 174.600 0.006 0.000 1.110 147 S CA -0.156 58.049 58.200 0.009 0.000 1.034 147 S CB 1.237 64.442 63.200 0.010 0.000 1.010 147 S HN 1.059 nan 8.310 nan 0.000 0.482 148 G N 2.166 110.974 108.800 0.014 0.000 2.698 148 G HA2 0.010 3.957 3.960 -0.021 0.000 0.225 148 G HA3 0.010 3.957 3.960 -0.021 0.000 0.225 148 G C -0.436 174.471 174.900 0.011 0.000 1.345 148 G CA -0.377 44.734 45.100 0.018 0.000 0.871 148 G HN 1.358 nan 8.290 nan 0.000 0.540 149 T N -3.329 111.240 114.554 0.024 0.000 2.916 149 T HA 0.791 5.128 4.350 -0.021 0.000 0.298 149 T C -0.483 174.225 174.700 0.014 0.000 1.031 149 T CA 0.383 62.491 62.100 0.013 0.000 0.993 149 T CB 2.008 70.972 68.868 0.159 0.000 1.045 149 T HN 2.145 nan 8.240 nan 0.000 0.454 150 S N 2.002 117.642 115.700 -0.099 0.000 2.689 150 S HA 0.544 5.001 4.470 -0.021 0.000 0.274 150 S C -1.868 172.643 174.600 -0.149 0.000 1.176 150 S CA -0.718 57.467 58.200 -0.025 0.000 1.014 150 S CB 0.510 63.698 63.200 -0.020 0.000 1.071 150 S HN 0.662 nan 8.310 nan 0.000 0.478 151 Y N 4.726 125.058 120.300 0.053 0.000 2.330 151 Y HA 0.530 5.070 4.550 -0.016 0.000 0.336 151 Y C -1.674 174.266 175.900 0.067 0.000 1.036 151 Y CA -1.526 56.616 58.100 0.070 0.000 1.125 151 Y CB 1.305 39.812 38.460 0.079 0.000 1.194 151 Y HN 0.504 nan 8.280 nan 0.000 0.469 152 P HA 0.197 nan 4.420 nan 0.000 0.282 152 P C -0.574 176.847 177.300 0.201 0.000 1.259 152 P CA -0.376 62.813 63.100 0.147 0.000 0.826 152 P CB 1.772 33.532 31.700 0.100 0.000 1.064 153 D N -0.519 119.978 120.400 0.162 0.000 2.327 153 D HA 0.044 4.671 4.640 -0.021 0.000 0.205 153 D C 0.800 177.258 176.300 0.264 0.000 0.989 153 D CA 0.694 54.784 54.000 0.150 0.000 0.873 153 D CB 0.431 41.281 40.800 0.083 0.000 0.955 153 D HN 0.250 nan 8.370 nan 0.000 0.515 154 V N -0.646 119.420 119.914 0.253 0.000 2.850 154 V HA 0.454 4.561 4.120 -0.021 0.000 0.315 154 V C -0.027 176.109 176.094 0.071 0.000 1.064 154 V CA -1.304 61.144 62.300 0.247 0.000 0.979 154 V CB 1.988 33.874 31.823 0.104 0.000 1.039 154 V HN -0.160 nan 8.190 nan 0.000 0.452 155 L N 3.219 124.346 121.223 -0.160 0.000 2.455 155 L HA 0.401 4.728 4.340 -0.021 0.000 0.272 155 L C 0.214 176.818 176.870 -0.443 0.000 1.174 155 L CA 0.648 55.060 54.840 -0.713 0.000 0.869 155 L CB -0.063 41.538 42.059 -0.764 0.000 1.130 155 L HN 0.734 nan 8.230 nan 0.000 0.474 156 K N 4.084 124.208 120.400 -0.460 0.000 2.156 156 K HA 0.525 4.833 4.320 -0.021 0.000 0.250 156 K C -1.058 175.290 176.600 -0.419 0.000 0.955 156 K CA -0.446 55.628 56.287 -0.356 0.000 0.855 156 K CB 1.701 34.065 32.500 -0.227 0.000 1.101 156 K HN 0.591 nan 8.250 nan 0.000 0.434 157 c N 1.723 119.982 118.600 -0.569 0.000 2.707 157 c HA 0.683 5.240 4.570 -0.021 0.000 0.313 157 c C -1.035 172.757 174.090 -0.497 0.000 1.209 157 c CA -0.804 55.144 56.329 -0.636 0.000 1.635 157 c CB 1.360 43.246 42.510 -1.039 0.000 2.206 157 c HN 0.758 nan 8.230 nan 0.000 0.485 158 L N 2.655 123.786 121.223 -0.154 0.000 2.493 158 L HA 0.527 4.854 4.340 -0.021 0.000 0.265 158 L C -1.023 175.943 176.870 0.161 0.000 0.954 158 L CA -0.179 54.711 54.840 0.085 0.000 0.844 158 L CB 1.223 43.331 42.059 0.082 0.000 1.302 158 L HN 0.621 nan 8.230 nan 0.000 0.405 159 K N 4.063 124.616 120.400 0.255 0.000 2.211 159 K HA 0.874 5.181 4.320 -0.021 0.000 0.275 159 K C -0.941 175.792 176.600 0.221 0.000 1.024 159 K CA -0.392 56.012 56.287 0.195 0.000 0.887 159 K CB 1.641 34.249 32.500 0.180 0.000 1.084 159 K HN 0.732 nan 8.250 nan 0.000 0.463 160 A N 4.272 127.157 122.820 0.108 0.000 2.549 160 A HA 0.595 4.902 4.320 -0.021 0.000 0.297 160 A C -2.825 174.691 177.584 -0.113 0.000 1.061 160 A CA -1.497 50.534 52.037 -0.010 0.000 0.690 160 A CB 1.516 20.513 19.000 -0.005 0.000 1.287 160 A HN 0.424 nan 8.150 nan 0.000 0.402 161 P HA 0.504 nan 4.420 nan 0.000 0.284 161 P C -0.549 176.673 177.300 -0.129 0.000 1.258 161 P CA -0.324 62.682 63.100 -0.156 0.000 0.824 161 P CB 0.836 32.436 31.700 -0.167 0.000 1.038 162 I N 2.020 122.534 120.570 -0.093 0.000 2.588 162 I HA 0.086 4.243 4.170 -0.021 0.000 0.283 162 I C 0.841 176.937 176.117 -0.035 0.000 1.119 162 I CA -0.192 61.078 61.300 -0.049 0.000 1.419 162 I CB 0.065 37.957 38.000 -0.181 0.000 1.394 162 I HN 0.106 nan 8.210 nan 0.000 0.562 163 L N 5.203 126.444 121.223 0.029 0.000 2.399 163 L HA 0.329 4.656 4.340 -0.021 0.000 0.265 163 L C 0.677 177.565 176.870 0.031 0.000 1.089 163 L CA -0.655 54.195 54.840 0.017 0.000 0.802 163 L CB 1.328 43.408 42.059 0.034 0.000 1.180 163 L HN 0.674 nan 8.230 nan 0.000 0.454 164 S N -0.846 114.863 115.700 0.016 0.000 2.573 164 S HA 0.006 4.463 4.470 -0.021 0.000 0.277 164 S C 0.495 175.121 174.600 0.044 0.000 1.346 164 S CA -0.656 57.555 58.200 0.019 0.000 1.034 164 S CB 0.845 64.051 63.200 0.010 0.000 0.879 164 S HN 0.582 nan 8.310 nan 0.000 0.528 165 D N 1.713 122.141 120.400 0.045 0.000 2.182 165 D HA -0.108 4.519 4.640 -0.021 0.000 0.201 165 D C 2.261 178.596 176.300 0.058 0.000 0.986 165 D CA 1.802 55.840 54.000 0.064 0.000 0.847 165 D CB -0.586 40.247 40.800 0.055 0.000 0.942 165 D HN 0.753 nan 8.370 nan 0.000 0.467 166 S N 0.275 115.999 115.700 0.041 0.000 2.368 166 S HA -0.150 4.308 4.470 -0.021 0.000 0.224 166 S C 2.133 176.755 174.600 0.037 0.000 1.029 166 S CA 1.471 59.692 58.200 0.036 0.000 0.988 166 S CB -0.498 62.716 63.200 0.024 0.000 0.838 166 S HN 0.284 nan 8.310 nan 0.000 0.462 167 S N 0.855 116.574 115.700 0.033 0.000 2.383 167 S HA -0.125 4.332 4.470 -0.021 0.000 0.227 167 S C 2.132 176.757 174.600 0.042 0.000 1.026 167 S CA 0.800 59.016 58.200 0.027 0.000 0.981 167 S CB -1.418 61.794 63.200 0.019 0.000 0.818 167 S HN 0.668 nan 8.310 nan 0.000 0.472 168 c N 2.254 120.897 118.600 0.072 0.000 2.413 168 c HA 0.002 4.559 4.570 -0.021 0.000 0.277 168 c C 2.764 176.941 174.090 0.144 0.000 1.228 168 c CA 1.342 57.742 56.329 0.118 0.000 1.731 168 c CB -1.212 41.373 42.510 0.125 0.000 2.042 168 c HN 0.663 nan 8.230 nan 0.000 0.468 169 K N 0.396 120.863 120.400 0.113 0.000 2.148 169 K HA -0.081 4.226 4.320 -0.021 0.000 0.204 169 K C 2.172 178.824 176.600 0.087 0.000 1.050 169 K CA 1.667 58.023 56.287 0.116 0.000 0.942 169 K CB -0.181 32.372 32.500 0.087 0.000 0.724 169 K HN 0.452 nan 8.250 nan 0.000 0.446 170 S N 0.844 116.574 115.700 0.050 0.000 2.402 170 S HA -0.091 4.366 4.470 -0.021 0.000 0.229 170 S C 2.060 176.646 174.600 -0.023 0.000 1.021 170 S CA 1.086 59.296 58.200 0.017 0.000 0.974 170 S CB -0.058 63.145 63.200 0.006 0.000 0.800 170 S HN 0.415 nan 8.310 nan 0.000 0.484 171 A N -0.017 122.769 122.820 -0.056 0.000 1.968 171 A HA 0.105 4.412 4.320 -0.021 0.000 0.217 171 A C 0.443 177.788 177.584 -0.399 0.000 1.169 171 A CA 0.787 52.674 52.037 -0.250 0.000 0.638 171 A CB -0.242 18.567 19.000 -0.318 0.000 0.812 171 A HN 0.550 nan 8.150 nan 0.000 0.446 172 Y N -0.325 120.008 120.300 0.055 0.000 2.584 172 Y HA 0.317 4.854 4.550 -0.021 0.000 0.358 172 Y C -2.699 173.261 175.900 0.100 0.000 1.028 172 Y CA -2.675 55.489 58.100 0.106 0.000 1.148 172 Y CB 0.711 39.273 38.460 0.170 0.000 1.126 172 Y HN 0.105 nan 8.280 nan 0.000 0.658 173 P HA 0.049 nan 4.420 nan 0.000 0.264 173 P C 1.017 178.392 177.300 0.124 0.000 1.193 173 P CA 1.393 64.563 63.100 0.117 0.000 0.763 173 P CB 0.801 32.543 31.700 0.069 0.000 0.810 174 G N 2.911 111.772 108.800 0.101 0.000 2.168 174 G HA2 -0.325 3.622 3.960 -0.021 0.000 0.263 174 G HA3 -0.325 3.622 3.960 -0.021 0.000 0.263 174 G C 0.672 175.621 174.900 0.083 0.000 0.977 174 G CA 0.418 45.563 45.100 0.076 0.000 0.659 174 G HN 0.588 nan 8.290 nan 0.000 0.533 175 Q N -1.046 118.840 119.800 0.144 0.000 2.280 175 Q HA 0.358 4.686 4.340 -0.021 0.000 0.244 175 Q C 0.665 176.788 176.000 0.205 0.000 0.847 175 Q CA -0.135 55.758 55.803 0.150 0.000 0.945 175 Q CB 1.074 29.955 28.738 0.238 0.000 1.115 175 Q HN 0.493 nan 8.270 nan 0.000 0.513 176 I N 2.711 123.401 120.570 0.200 0.000 2.304 176 I HA 0.156 4.313 4.170 -0.021 0.000 0.291 176 I C 0.810 177.001 176.117 0.124 0.000 1.018 176 I CA 0.070 61.479 61.300 0.182 0.000 1.260 176 I CB 0.613 38.710 38.000 0.163 0.000 1.390 176 I HN 0.085 nan 8.210 nan 0.000 0.475 177 T N 1.564 116.188 114.554 0.118 0.000 2.884 177 T HA 0.230 4.567 4.350 -0.021 0.000 0.277 177 T C 1.276 176.027 174.700 0.085 0.000 0.976 177 T CA -0.186 61.963 62.100 0.082 0.000 0.956 177 T CB 1.137 70.044 68.868 0.066 0.000 1.113 177 T HN 0.572 nan 8.240 nan 0.000 0.554 178 S N 0.131 115.866 115.700 0.060 0.000 2.547 178 S HA -0.063 4.394 4.470 -0.021 0.000 0.235 178 S C 1.011 175.650 174.600 0.065 0.000 0.980 178 S CA 0.247 58.478 58.200 0.052 0.000 0.941 178 S CB -0.651 62.560 63.200 0.019 0.000 0.763 178 S HN 0.702 nan 8.310 nan 0.000 0.532 179 N N 0.803 119.555 118.700 0.086 0.000 2.251 179 N HA 0.375 5.102 4.740 -0.021 0.000 0.217 179 N C -0.445 175.181 175.510 0.194 0.000 1.124 179 N CA 0.233 53.364 53.050 0.134 0.000 0.843 179 N CB 0.297 38.879 38.487 0.157 0.000 1.024 179 N HN 0.523 nan 8.380 nan 0.000 0.501 180 M N 0.280 119.982 119.600 0.170 0.000 2.572 180 M HA 0.467 4.934 4.480 -0.021 0.000 0.299 180 M C -1.240 175.179 176.300 0.197 0.000 1.205 180 M CA -1.026 54.350 55.300 0.128 0.000 0.876 180 M CB 2.548 35.208 32.600 0.100 0.000 1.728 180 M HN -0.048 nan 8.290 nan 0.000 0.458 181 F N -0.946 119.052 119.950 0.079 0.000 2.613 181 F HA 0.849 5.364 4.527 -0.019 0.000 0.314 181 F C -1.430 174.419 175.800 0.082 0.000 1.075 181 F CA -1.234 56.805 58.000 0.066 0.000 0.945 181 F CB 0.854 39.888 39.000 0.058 0.000 1.310 181 F HN 0.474 nan 8.300 nan 0.000 0.467 182 c N 2.259 121.022 118.600 0.272 0.000 2.366 182 c HA 0.983 5.540 4.570 -0.021 0.000 0.345 182 c C 0.419 174.705 174.090 0.325 0.000 1.209 182 c CA 0.245 56.683 56.329 0.183 0.000 2.050 182 c CB 0.313 42.897 42.510 0.123 0.000 2.359 182 c HN 1.126 nan 8.230 nan 0.000 0.527 186 Y N 0.332 120.666 120.300 0.056 0.000 2.354 186 Y HA 0.488 5.024 4.550 -0.022 0.000 0.330 186 Y C 1.180 177.096 175.900 0.027 0.000 1.011 186 Y CA -0.738 57.385 58.100 0.037 0.000 1.099 186 Y CB 2.147 40.626 38.460 0.032 0.000 1.179 186 Y HN 0.338 nan 8.280 nan 0.000 0.442 187 L N 1.969 123.267 121.223 0.125 0.000 2.201 187 L HA -0.150 4.177 4.340 -0.021 0.000 0.212 187 L C 2.297 179.209 176.870 0.071 0.000 1.105 187 L CA 1.245 56.127 54.840 0.069 0.000 0.775 187 L CB -0.044 42.036 42.059 0.034 0.000 0.913 187 L HN 0.739 nan 8.230 nan 0.000 0.440 188 E N 0.832 121.093 120.200 0.100 0.000 2.208 188 E HA 0.019 4.356 4.350 -0.021 0.000 0.193 188 E C 1.083 177.717 176.600 0.057 0.000 0.988 188 E CA 0.945 57.384 56.400 0.066 0.000 0.828 188 E CB -0.075 29.661 29.700 0.059 0.000 0.763 188 E HN 0.329 nan 8.360 nan 0.000 0.478 192 K N 0.862 121.272 120.400 0.017 0.000 2.565 192 K HA 0.621 4.928 4.320 -0.021 0.000 0.249 192 K C -2.096 174.607 176.600 0.172 0.000 0.958 192 K CA -0.665 55.654 56.287 0.053 0.000 0.806 192 K CB 2.659 35.117 32.500 -0.070 0.000 1.194 192 K HN 0.107 nan 8.250 nan 0.000 0.434 193 D N 0.321 120.802 120.400 0.135 0.000 2.764 193 D HA 0.165 4.792 4.640 -0.021 0.000 0.293 193 D C -0.966 175.405 176.300 0.118 0.000 1.287 193 D CA -0.295 53.794 54.000 0.149 0.000 0.768 193 D CB 1.496 42.362 40.800 0.111 0.000 1.288 193 D HN 0.393 nan 8.370 nan 0.000 0.426 194 S N -0.444 115.338 115.700 0.137 0.000 2.686 194 S HA 0.797 5.254 4.470 -0.021 0.000 0.270 194 S C 0.007 174.647 174.600 0.068 0.000 1.194 194 S CA -0.448 57.818 58.200 0.111 0.000 0.990 194 S CB 1.449 64.751 63.200 0.170 0.000 1.029 194 S HN 0.741 nan 8.310 nan 0.000 0.560 195 c N -0.522 118.120 118.600 0.070 0.000 3.284 195 c HA 0.429 4.987 4.570 -0.021 0.000 0.348 195 c C -0.990 173.167 174.090 0.111 0.000 1.448 195 c CA -0.530 55.837 56.329 0.064 0.000 1.223 195 c CB 1.212 43.737 42.510 0.025 0.000 1.588 195 c HN 1.016 nan 8.230 nan 0.000 0.451 196 Q N 0.615 120.492 119.800 0.127 0.000 2.368 196 Q HA 0.297 4.624 4.340 -0.021 0.000 0.331 196 Q C 1.130 177.309 176.000 0.299 0.000 1.086 196 Q CA 2.138 58.066 55.803 0.208 0.000 1.031 196 Q CB 0.246 29.118 28.738 0.224 0.000 1.125 196 Q HN 1.802 nan 8.270 nan 0.000 0.389 197 G N 4.336 113.334 108.800 0.330 0.000 2.234 197 G HA2 -0.217 3.731 3.960 -0.021 0.000 0.235 197 G HA3 -0.217 3.731 3.960 -0.021 0.000 0.235 197 G C 0.418 175.556 174.900 0.397 0.000 0.997 197 G CA 0.285 45.636 45.100 0.418 0.000 0.623 197 G HN 0.700 nan 8.290 nan 0.000 0.514 198 D N 0.993 121.557 120.400 0.274 0.000 2.354 198 D HA 0.199 4.826 4.640 -0.021 0.000 0.209 198 D C 1.343 177.756 176.300 0.189 0.000 1.015 198 D CA 0.667 54.800 54.000 0.222 0.000 0.867 198 D CB 0.139 41.031 40.800 0.154 0.000 0.933 198 D HN 0.362 nan 8.370 nan 0.000 0.520 199 S N -0.440 115.373 115.700 0.188 0.000 2.558 199 S HA 0.277 4.735 4.470 -0.021 0.000 0.291 199 S C 1.569 176.200 174.600 0.051 0.000 1.306 199 S CA 0.859 59.149 58.200 0.151 0.000 1.056 199 S CB 0.921 64.262 63.200 0.236 0.000 0.836 199 S HN 0.477 nan 8.310 nan 0.000 0.504 200 G N 2.040 110.859 108.800 0.031 0.000 2.241 200 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.244 200 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.244 200 G C 0.442 175.385 174.900 0.072 0.000 0.998 200 G CA -0.017 45.085 45.100 0.004 0.000 0.621 200 G HN 1.129 nan 8.290 nan 0.000 0.519 201 G N 0.763 109.631 108.800 0.113 0.000 2.651 201 G HA2 0.594 4.542 3.960 -0.021 0.000 0.260 201 G HA3 0.594 4.542 3.960 -0.021 0.000 0.260 201 G C -2.044 172.945 174.900 0.147 0.000 1.216 201 G CA -0.247 44.934 45.100 0.136 0.000 0.913 201 G HN 0.350 nan 8.290 nan 0.000 0.535 202 P HA 0.356 nan 4.420 nan 0.000 0.286 202 P C -0.817 176.550 177.300 0.113 0.000 1.261 202 P CA -0.479 62.715 63.100 0.156 0.000 0.821 202 P CB 1.895 33.753 31.700 0.264 0.000 1.013 203 V N 3.564 123.521 119.914 0.072 0.000 2.376 203 V HA 0.243 4.351 4.120 -0.021 0.000 0.287 203 V C 0.138 176.239 176.094 0.013 0.000 1.015 203 V CA -0.648 61.656 62.300 0.006 0.000 0.834 203 V CB 1.804 33.587 31.823 -0.066 0.000 1.001 203 V HN 0.262 nan 8.190 nan 0.000 0.428 204 V N 4.193 124.109 119.914 0.004 0.000 2.417 204 V HA 0.508 4.615 4.120 -0.021 0.000 0.291 204 V C -0.265 175.813 176.094 -0.027 0.000 1.024 204 V CA -0.325 61.952 62.300 -0.039 0.000 0.861 204 V CB 1.749 33.532 31.823 -0.067 0.000 0.985 204 V HN 0.987 nan 8.190 nan 0.000 0.436 205 c N 2.543 121.114 118.600 -0.048 0.000 2.431 205 c HA 0.534 5.091 4.570 -0.021 0.000 0.321 205 c C 0.894 174.956 174.090 -0.047 0.000 1.202 205 c CA -0.829 55.470 56.329 -0.049 0.000 1.398 205 c CB 0.656 43.118 42.510 -0.081 0.000 2.047 205 c HN 1.013 nan 8.230 nan 0.000 0.465 206 S N 1.217 116.899 115.700 -0.031 0.000 3.614 206 S HA -0.126 4.331 4.470 -0.021 0.000 0.360 206 S C 1.226 175.809 174.600 -0.028 0.000 1.023 206 S CA 1.646 59.830 58.200 -0.026 0.000 1.114 206 S CB -1.527 61.653 63.200 -0.032 0.000 0.907 206 S HN 2.486 nan 8.310 nan 0.000 0.470 207 G N -0.716 108.067 108.800 -0.028 0.000 2.148 207 G HA2 -0.324 3.623 3.960 -0.021 0.000 0.254 207 G HA3 -0.324 3.623 3.960 -0.021 0.000 0.254 207 G C -0.003 174.852 174.900 -0.075 0.000 0.981 207 G CA 0.884 45.961 45.100 -0.039 0.000 0.670 207 G HN 0.597 nan 8.290 nan 0.000 0.528 214 Q N 2.586 122.406 119.800 0.034 0.000 2.378 214 Q HA 0.515 4.842 4.340 -0.021 0.000 0.229 214 Q C 0.523 176.687 176.000 0.272 0.000 0.882 214 Q CA 0.766 56.617 55.803 0.079 0.000 0.936 214 Q CB 1.998 30.711 28.738 -0.042 0.000 1.092 214 Q HN 0.778 nan 8.270 nan 0.000 0.535 215 G N 0.250 109.213 108.800 0.272 0.000 2.690 215 G HA2 0.677 4.625 3.960 -0.021 0.000 0.291 215 G HA3 0.677 4.625 3.960 -0.021 0.000 0.291 215 G C -1.405 173.611 174.900 0.193 0.000 1.403 215 G CA -0.547 44.751 45.100 0.329 0.000 0.864 215 G HN 0.010 nan 8.290 nan 0.000 0.480 216 I N 0.638 121.321 120.570 0.187 0.000 2.498 216 I HA 0.259 4.416 4.170 -0.021 0.000 0.290 216 I C -0.007 176.248 176.117 0.230 0.000 1.032 216 I CA -1.079 60.322 61.300 0.169 0.000 1.073 216 I CB 2.428 40.489 38.000 0.102 0.000 1.251 216 I HN 0.161 nan 8.210 nan 0.000 0.426 217 V N 5.123 125.190 119.914 0.255 0.000 2.475 217 V HA -0.029 4.078 4.120 -0.021 0.000 0.292 217 V C 0.836 176.972 176.094 0.070 0.000 1.003 217 V CA 0.769 63.174 62.300 0.175 0.000 1.120 217 V CB 0.666 32.606 31.823 0.194 0.000 0.937 217 V HN 0.976 nan 8.190 nan 0.000 0.476 218 S N 5.110 120.754 115.700 -0.094 0.000 3.066 218 S HA 0.338 4.795 4.470 -0.021 0.000 0.235 218 S C 0.030 174.742 174.600 0.186 0.000 0.995 218 S CA 0.042 58.324 58.200 0.137 0.000 0.835 218 S CB 0.529 63.808 63.200 0.131 0.000 0.814 218 S HN 0.882 nan 8.310 nan 0.000 0.594 219 W N -0.130 121.015 121.300 -0.259 0.000 2.923 219 W HA 0.625 5.272 4.660 -0.021 0.000 0.373 219 W C -0.751 175.599 176.519 -0.283 0.000 1.205 219 W CA -0.528 56.668 57.345 -0.248 0.000 1.180 219 W CB 0.385 29.692 29.460 -0.254 0.000 1.477 219 W HN 0.666 nan 8.180 nan 0.000 0.581 220 G N 0.697 109.537 108.800 0.066 0.000 2.405 220 G HA2 0.375 4.322 3.960 -0.021 0.000 0.303 220 G HA3 0.375 4.322 3.960 -0.021 0.000 0.303 220 G C -1.738 173.274 174.900 0.188 0.000 1.644 220 G CA -0.267 44.798 45.100 -0.058 0.000 0.899 220 G HN 0.653 nan 8.290 nan 0.000 0.667 227 Q N 1.009 120.836 119.800 0.046 0.000 2.299 227 Q HA 0.226 4.554 4.340 -0.021 0.000 0.246 227 Q C 0.071 176.086 176.000 0.025 0.000 0.935 227 Q CA -0.045 55.777 55.803 0.032 0.000 0.887 227 Q CB 1.109 29.866 28.738 0.031 0.000 1.223 227 Q HN 0.510 nan 8.270 nan 0.000 0.439 228 K N 2.366 122.775 120.400 0.015 0.000 2.484 228 K HA -0.116 4.191 4.320 -0.021 0.000 0.280 228 K C -0.079 176.511 176.600 -0.017 0.000 1.013 228 K CA 0.223 56.515 56.287 0.008 0.000 1.029 228 K CB 0.219 32.721 32.500 0.005 0.000 0.902 228 K HN 0.511 nan 8.250 nan 0.000 0.481 229 N N 2.326 121.013 118.700 -0.022 0.000 2.741 229 N HA -0.164 4.563 4.740 -0.021 0.000 0.251 229 N C -1.257 174.161 175.510 -0.153 0.000 1.112 229 N CA 1.030 54.038 53.050 -0.069 0.000 0.750 229 N CB -0.424 38.020 38.487 -0.072 0.000 1.119 229 N HN 0.569 nan 8.380 nan 0.000 0.561 230 K N -0.095 120.245 120.400 -0.100 0.000 2.920 230 K HA 0.305 4.613 4.320 -0.021 0.000 0.175 230 K C -2.404 174.227 176.600 0.052 0.000 1.099 230 K CA -1.074 55.137 56.287 -0.127 0.000 0.939 230 K CB 2.156 34.631 32.500 -0.042 0.000 1.148 230 K HN 0.100 nan 8.250 nan 0.000 0.613 231 P HA 0.088 nan 4.420 nan 0.000 0.274 231 P C 0.465 177.807 177.300 0.071 0.000 1.256 231 P CA -0.200 62.961 63.100 0.102 0.000 0.795 231 P CB 0.746 32.501 31.700 0.091 0.000 1.038 232 G N -0.519 108.290 108.800 0.014 0.000 2.483 232 G HA2 0.413 4.360 3.960 -0.021 0.000 0.248 232 G HA3 0.413 4.360 3.960 -0.021 0.000 0.248 232 G C -0.648 173.935 174.900 -0.529 0.000 1.248 232 G CA -0.338 44.604 45.100 -0.264 0.000 0.838 232 G HN 0.328 nan 8.290 nan 0.000 0.566 233 V N 1.998 121.272 119.914 -1.066 0.000 2.417 233 V HA 0.449 4.556 4.120 -0.021 0.000 0.291 233 V C -0.970 174.402 176.094 -1.204 0.000 1.024 233 V CA -0.657 60.963 62.300 -1.134 0.000 0.861 233 V CB 0.886 31.609 31.823 -1.834 0.000 0.985 233 V HN 0.644 nan 8.190 nan 0.000 0.436 234 Y N 0.834 120.726 120.300 -0.679 0.000 2.485 234 Y HA 0.488 5.026 4.550 -0.020 0.000 0.345 234 Y C 0.846 176.452 175.900 -0.490 0.000 0.998 234 Y CA -0.880 56.837 58.100 -0.638 0.000 1.059 234 Y CB 1.866 39.721 38.460 -1.010 0.000 1.234 234 Y HN 0.524 nan 8.280 nan 0.000 0.461 235 T N 2.724 117.247 114.554 -0.051 0.000 2.888 235 T HA 0.054 4.392 4.350 -0.021 0.000 0.301 235 T C -0.020 174.801 174.700 0.202 0.000 1.001 235 T CA -0.430 61.715 62.100 0.075 0.000 1.147 235 T CB 0.097 68.999 68.868 0.057 0.000 0.931 235 T HN 0.366 nan 8.240 nan 0.000 0.541 236 K N 3.517 124.121 120.400 0.341 0.000 2.315 236 K HA 0.179 4.486 4.320 -0.021 0.000 0.291 236 K C 0.935 177.803 176.600 0.446 0.000 1.074 236 K CA -0.318 56.257 56.287 0.479 0.000 0.936 236 K CB 0.141 32.864 32.500 0.372 0.000 1.049 236 K HN 0.372 nan 8.250 nan 0.000 0.471 237 V N 3.999 124.143 119.914 0.383 0.000 2.548 237 V HA -0.268 3.839 4.120 -0.021 0.000 0.249 237 V C 2.214 178.482 176.094 0.290 0.000 1.055 237 V CA 1.569 64.085 62.300 0.360 0.000 1.065 237 V CB -0.692 31.271 31.823 0.234 0.000 0.681 237 V HN 1.035 nan 8.190 nan 0.000 0.462 238 c N 0.430 119.132 118.600 0.171 0.000 2.409 238 c HA -0.087 4.470 4.570 -0.021 0.000 0.284 238 c C 2.231 176.341 174.090 0.033 0.000 1.354 238 c CA 0.594 56.973 56.329 0.083 0.000 1.787 238 c CB -1.647 40.881 42.510 0.029 0.000 1.900 238 c HN 0.557 nan 8.230 nan 0.000 0.520 239 N N 0.080 118.757 118.700 -0.038 0.000 2.494 239 N HA 0.035 4.762 4.740 -0.021 0.000 0.182 239 N C 0.669 175.927 175.510 -0.420 0.000 1.076 239 N CA 0.977 53.855 53.050 -0.287 0.000 0.908 239 N CB -0.371 37.813 38.487 -0.505 0.000 0.967 239 N HN 0.774 nan 8.380 nan 0.000 0.449 240 Y N -1.325 119.054 120.300 0.131 0.000 2.500 240 Y HA 0.267 4.806 4.550 -0.019 0.000 0.246 240 Y C 1.769 177.825 175.900 0.259 0.000 1.146 240 Y CA -0.275 57.966 58.100 0.234 0.000 1.230 240 Y CB 0.233 38.858 38.460 0.275 0.000 1.214 240 Y HN -0.201 nan 8.280 nan 0.000 0.526 241 V N -0.027 120.031 119.914 0.239 0.000 2.343 241 V HA -0.303 3.804 4.120 -0.021 0.000 0.247 241 V C 2.335 178.501 176.094 0.120 0.000 1.051 241 V CA 2.442 64.834 62.300 0.154 0.000 1.036 241 V CB -0.807 31.066 31.823 0.082 0.000 0.654 241 V HN 0.584 nan 8.190 nan 0.000 0.451 242 S N -0.852 114.925 115.700 0.129 0.000 2.368 242 S HA -0.292 4.166 4.470 -0.021 0.000 0.224 242 S C 1.708 176.391 174.600 0.138 0.000 1.029 242 S CA 1.492 59.751 58.200 0.100 0.000 0.988 242 S CB -0.904 62.350 63.200 0.090 0.000 0.838 242 S HN 0.720 nan 8.310 nan 0.000 0.462 243 W N 2.385 123.721 121.300 0.060 0.000 2.335 243 W HA 0.006 4.652 4.660 -0.024 0.000 0.311 243 W C 1.833 178.357 176.519 0.007 0.000 1.213 243 W CA 1.247 58.629 57.345 0.063 0.000 1.274 243 W CB -0.571 29.001 29.460 0.187 0.000 1.148 243 W HN 0.265 nan 8.180 nan 0.000 0.498 244 I N 0.841 121.387 120.570 -0.040 0.000 2.163 244 I HA -0.372 3.785 4.170 -0.021 0.000 0.243 244 I C 2.463 178.338 176.117 -0.404 0.000 1.085 244 I CA 1.917 63.002 61.300 -0.358 0.000 1.347 244 I CB -0.641 37.313 38.000 -0.076 0.000 1.044 244 I HN -0.042 nan 8.210 nan 0.000 0.408 245 K N 0.244 120.514 120.400 -0.216 0.000 2.057 245 K HA -0.216 4.091 4.320 -0.021 0.000 0.207 245 K C 2.190 178.646 176.600 -0.241 0.000 1.049 245 K CA 1.384 57.546 56.287 -0.209 0.000 0.931 245 K CB -0.180 32.256 32.500 -0.106 0.000 0.714 245 K HN 0.390 nan 8.250 nan 0.000 0.440 246 Q N -0.113 119.561 119.800 -0.211 0.000 2.084 246 Q HA -0.120 4.207 4.340 -0.021 0.000 0.202 246 Q C 2.076 177.909 176.000 -0.277 0.000 0.978 246 Q CA 1.733 57.424 55.803 -0.185 0.000 0.844 246 Q CB -0.044 28.629 28.738 -0.108 0.000 0.898 246 Q HN 0.309 nan 8.270 nan 0.000 0.426 247 T N 1.183 115.456 114.554 -0.468 0.000 2.737 247 T HA -0.096 4.241 4.350 -0.021 0.000 0.265 247 T C 1.858 176.225 174.700 -0.554 0.000 1.038 247 T CA 0.919 62.693 62.100 -0.543 0.000 1.144 247 T CB -0.165 68.164 68.868 -0.899 0.000 0.866 247 T HN 0.197 nan 8.240 nan 0.000 0.434 248 I N 1.365 121.481 120.570 -0.756 0.000 2.286 248 I HA -0.176 3.981 4.170 -0.021 0.000 0.248 248 I C 2.795 178.710 176.117 -0.337 0.000 1.115 248 I CA 1.029 61.805 61.300 -0.873 0.000 1.392 248 I CB -0.387 37.039 38.000 -0.956 0.000 1.065 248 I HN 0.191 nan 8.210 nan 0.000 0.418 249 A N -0.818 121.853 122.820 -0.248 0.000 2.121 249 A HA -0.090 4.218 4.320 -0.021 0.000 0.218 249 A C 2.157 179.704 177.584 -0.060 0.000 1.154 249 A CA 1.594 53.560 52.037 -0.118 0.000 0.679 249 A CB -0.226 18.710 19.000 -0.105 0.000 0.795 249 A HN 0.369 nan 8.150 nan 0.000 0.458 250 S N -0.494 115.165 115.700 -0.069 0.000 2.730 250 S HA 0.230 4.687 4.470 -0.021 0.000 0.244 250 S C 0.180 174.800 174.600 0.033 0.000 1.022 250 S CA -0.616 57.573 58.200 -0.018 0.000 1.014 250 S CB 0.029 63.209 63.200 -0.034 0.000 0.963 250 S HN 0.577 nan 8.310 nan 0.000 0.540 251 N N 0.000 118.757 118.700 0.094 0.000 1.763 251 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 251 N CA 0.000 53.178 53.050 0.212 0.000 0.885 251 N CB 0.000 38.674 38.487 0.311 0.000 1.341 251 N HN 0.000 nan 8.380 nan 0.000 0.667