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 3btg_1_E 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 0.000 176.112 176.117 -0.009 0.000 1.063 16 I CA 0.000 61.297 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.443 124.365 119.914 0.013 0.000 2.407 17 V HA 0.685 4.805 4.120 0.000 0.000 0.278 17 V C 1.182 177.289 176.094 0.021 0.000 1.037 17 V CA 0.593 62.898 62.300 0.008 0.000 0.900 17 V CB 1.229 33.060 31.823 0.014 0.000 0.983 17 V HN 1.126 nan 8.190 nan 0.000 0.459 18 G N 3.563 112.369 108.800 0.011 0.000 2.147 18 G HA2 -0.138 3.822 3.960 0.000 0.000 0.244 18 G HA3 -0.138 3.822 3.960 0.000 0.000 0.244 18 G C 0.444 175.371 174.900 0.045 0.000 1.005 18 G CA 0.116 45.226 45.100 0.017 0.000 0.713 18 G HN 1.285 nan 8.290 nan 0.000 0.515 19 G N -0.786 108.037 108.800 0.038 0.000 2.583 19 G HA2 0.871 4.831 3.960 0.000 0.000 0.280 19 G HA3 0.871 4.831 3.960 0.000 0.000 0.280 19 G C -0.361 174.609 174.900 0.116 0.000 1.376 19 G CA -0.408 44.728 45.100 0.059 0.000 1.043 19 G HN 1.287 nan 8.290 nan 0.000 0.538 20 Y N -3.107 117.178 120.300 -0.026 0.000 2.576 20 Y HA 0.686 5.236 4.550 0.000 0.000 0.346 20 Y C -0.064 175.813 175.900 -0.038 0.000 1.018 20 Y CA -1.473 56.611 58.100 -0.027 0.000 1.050 20 Y CB 0.566 39.014 38.460 -0.021 0.000 1.280 20 Y HN 0.415 nan 8.280 nan 0.000 0.474 21 T N 1.734 116.313 114.554 0.043 0.000 2.817 21 T HA 0.060 4.410 4.350 0.000 0.000 0.295 21 T C 0.863 175.538 174.700 -0.043 0.000 0.958 21 T CA -0.191 61.882 62.100 -0.044 0.000 1.157 21 T CB 0.251 69.133 68.868 0.023 0.000 0.898 21 T HN 0.933 nan 8.240 nan 0.000 0.536 22 c N 2.698 121.180 118.600 -0.197 0.000 2.432 22 c HA 0.338 4.908 4.570 0.000 0.000 0.277 22 c C 1.687 175.777 174.090 0.000 0.000 1.249 22 c CA 0.485 56.728 56.329 -0.144 0.000 1.725 22 c CB -1.632 40.743 42.510 -0.226 0.000 2.028 22 c HN 1.245 nan 8.230 nan 0.000 0.477 23 G N -0.849 107.944 108.800 -0.013 0.000 2.742 23 G HA2 0.431 4.391 3.960 0.000 0.000 0.686 23 G HA3 0.431 4.391 3.960 0.000 0.000 0.686 23 G C -0.509 174.392 174.900 0.001 0.000 1.220 23 G CA -0.487 44.623 45.100 0.016 0.000 0.783 23 G HN 1.029 nan 8.290 nan 0.000 0.646 24 A N 2.251 125.081 122.820 0.018 0.000 2.561 24 A HA 0.450 4.771 4.320 0.000 0.000 0.251 24 A C 1.431 179.024 177.584 0.015 0.000 1.062 24 A CA 1.074 53.126 52.037 0.026 0.000 0.761 24 A CB -0.239 18.782 19.000 0.035 0.000 0.986 24 A HN 2.012 nan 8.150 nan 0.000 0.510 25 N N 1.346 120.053 118.700 0.011 0.000 2.727 25 N HA -0.185 4.556 4.740 0.000 0.000 0.249 25 N C 0.805 176.302 175.510 -0.023 0.000 1.048 25 N CA 1.558 54.607 53.050 -0.003 0.000 0.714 25 N CB -1.674 36.825 38.487 0.019 0.000 0.959 25 N HN 1.074 nan 8.380 nan 0.000 0.544 26 T N -4.759 109.769 114.554 -0.044 0.000 3.060 26 T HA 0.267 4.617 4.350 0.000 0.000 0.249 26 T C 0.725 175.374 174.700 -0.085 0.000 1.079 26 T CA 0.180 62.260 62.100 -0.034 0.000 1.013 26 T CB 0.562 69.424 68.868 -0.009 0.000 0.975 26 T HN 0.013 nan 8.240 nan 0.000 0.518 27 V N 3.659 123.456 119.914 -0.195 0.000 2.405 27 V HA 0.307 4.427 4.120 0.000 0.000 0.253 27 V C -1.639 174.145 176.094 -0.517 0.000 0.963 27 V CA -1.617 60.406 62.300 -0.463 0.000 1.003 27 V CB 1.171 32.695 31.823 -0.498 0.000 1.251 27 V HN 0.171 nan 8.190 nan 0.000 0.520 28 P HA -0.164 nan 4.420 nan 0.000 0.223 28 P C 0.962 178.219 177.300 -0.073 0.000 1.144 28 P CA 1.343 64.376 63.100 -0.111 0.000 0.783 28 P CB 0.058 31.769 31.700 0.017 0.000 0.771 29 Y N -1.515 118.813 120.300 0.046 0.000 2.466 29 Y HA 0.407 4.957 4.550 0.000 0.000 0.272 29 Y C 1.178 177.117 175.900 0.064 0.000 1.169 29 Y CA -1.132 57.001 58.100 0.054 0.000 1.285 29 Y CB -1.244 37.244 38.460 0.046 0.000 1.078 29 Y HN -0.143 nan 8.280 nan 0.000 0.523 30 Q N 2.819 122.469 119.800 -0.251 0.000 2.304 30 Q HA 0.426 4.766 4.340 0.000 0.000 0.260 30 Q C -0.485 175.592 176.000 0.128 0.000 0.965 30 Q CA -0.422 55.342 55.803 -0.065 0.000 0.898 30 Q CB 1.261 29.855 28.738 -0.241 0.000 1.196 30 Q HN 0.355 nan 8.270 nan 0.000 0.402 31 V N 0.868 120.898 119.914 0.194 0.000 3.001 31 V HA 0.840 4.960 4.120 0.000 0.000 0.314 31 V C -0.781 175.468 176.094 0.257 0.000 1.099 31 V CA -0.711 61.709 62.300 0.199 0.000 0.989 31 V CB 2.089 33.971 31.823 0.098 0.000 1.040 31 V HN 0.733 nan 8.190 nan 0.000 0.434 32 S N 3.006 118.767 115.700 0.103 0.000 2.454 32 S HA 0.696 5.166 4.470 0.000 0.000 0.306 32 S C -0.678 173.796 174.600 -0.210 0.000 1.100 32 S CA -0.758 57.436 58.200 -0.009 0.000 1.087 32 S CB 0.688 63.731 63.200 -0.261 0.000 1.019 32 S HN 0.801 nan 8.310 nan 0.000 0.480 33 L N 5.385 126.354 121.223 -0.422 0.000 2.265 33 L HA 0.480 4.820 4.340 0.000 0.000 0.288 33 L C 0.622 177.135 176.870 -0.596 0.000 1.058 33 L CA -0.606 53.898 54.840 -0.561 0.000 0.809 33 L CB 0.858 42.381 42.059 -0.892 0.000 1.179 33 L HN 0.681 nan 8.230 nan 0.000 0.429 38 G N 1.035 109.689 108.800 -0.244 0.000 2.218 38 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 38 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 38 G C -0.271 174.665 174.900 0.060 0.000 0.994 38 G CA 0.566 45.624 45.100 -0.068 0.000 0.637 38 G HN 1.763 nan 8.290 nan 0.000 0.505 39 Y N -2.452 117.829 120.300 -0.032 0.000 2.687 39 Y HA 0.667 5.217 4.550 0.000 0.000 0.338 39 Y C -0.482 175.436 175.900 0.031 0.000 1.189 39 Y CA -1.240 56.847 58.100 -0.022 0.000 1.097 39 Y CB 0.078 38.522 38.460 -0.026 0.000 1.342 39 Y HN 0.465 nan 8.280 nan 0.000 0.461 40 H N 2.468 121.559 119.070 0.034 0.000 2.929 40 H HA 0.311 4.867 4.556 0.000 0.000 0.317 40 H C -0.015 175.392 175.328 0.132 0.000 1.031 40 H CA 0.636 56.647 56.048 -0.062 0.000 1.466 40 H CB 0.535 30.212 29.762 -0.141 0.000 1.482 40 H HN 0.658 nan 8.280 nan 0.000 0.561 41 F N 1.379 120.973 119.950 -0.593 0.000 2.834 41 F HA 0.437 4.965 4.527 0.001 0.000 0.332 41 F C -0.541 175.068 175.800 -0.318 0.000 1.056 41 F CA -0.710 57.122 58.000 -0.280 0.000 1.178 41 F CB 0.037 38.916 39.000 -0.201 0.000 1.037 41 F HN 0.464 nan 8.300 nan 0.000 0.580 42 c N 0.403 118.278 118.600 -1.209 0.000 3.312 42 c HA 0.761 5.331 4.570 0.000 0.000 0.332 42 c C 0.610 174.400 174.090 -0.501 0.000 1.340 42 c CA -0.519 55.414 56.329 -0.661 0.000 1.265 42 c CB 1.173 43.294 42.510 -0.648 0.000 1.563 42 c HN 0.704 nan 8.230 nan 0.000 0.471 43 G N -0.238 108.506 108.800 -0.094 0.000 2.753 43 G HA2 0.864 4.825 3.960 0.000 0.000 0.285 43 G HA3 0.864 4.825 3.960 0.000 0.000 0.285 43 G C -0.323 174.577 174.900 -0.000 0.000 1.344 43 G CA 0.089 45.243 45.100 0.089 0.000 1.050 43 G HN 1.552 nan 8.290 nan 0.000 0.532 44 G N -1.965 106.879 108.800 0.073 0.000 2.466 44 G HA2 0.503 4.463 3.960 0.000 0.000 0.291 44 G HA3 0.503 4.463 3.960 0.000 0.000 0.291 44 G C -1.377 173.599 174.900 0.127 0.000 1.460 44 G CA -0.287 44.853 45.100 0.066 0.000 0.791 44 G HN 0.866 nan 8.290 nan 0.000 0.505 45 S N -0.729 115.057 115.700 0.142 0.000 2.500 45 S HA 0.568 5.038 4.470 0.000 0.000 0.301 45 S C -0.735 173.970 174.600 0.175 0.000 1.092 45 S CA -0.521 57.800 58.200 0.201 0.000 1.030 45 S CB 1.728 65.044 63.200 0.193 0.000 1.031 45 S HN 0.756 nan 8.310 nan 0.000 0.483 46 L N 4.813 126.157 121.223 0.202 0.000 2.283 46 L HA 0.454 4.794 4.340 0.000 0.000 0.287 46 L C 0.474 177.436 176.870 0.152 0.000 1.073 46 L CA 0.207 55.149 54.840 0.169 0.000 0.822 46 L CB 0.003 42.160 42.059 0.163 0.000 1.186 46 L HN 0.803 nan 8.230 nan 0.000 0.436 47 I N 1.485 122.139 120.570 0.139 0.000 4.018 47 I HA 0.393 4.563 4.170 0.000 0.000 0.337 47 I C 0.222 176.401 176.117 0.104 0.000 1.327 47 I CA -0.156 61.203 61.300 0.099 0.000 1.100 47 I CB -0.016 38.029 38.000 0.076 0.000 1.025 47 I HN 0.615 nan 8.210 nan 0.000 0.396 48 N N 0.954 119.745 118.700 0.151 0.000 2.859 48 N HA 0.039 4.779 4.740 0.000 0.000 0.250 48 N C 0.476 176.081 175.510 0.158 0.000 1.341 48 N CA 0.472 53.619 53.050 0.162 0.000 0.881 48 N CB 1.960 40.593 38.487 0.242 0.000 1.516 48 N HN 0.036 nan 8.380 nan 0.000 0.503 49 S N 1.169 116.943 115.700 0.123 0.000 2.440 49 S HA -0.133 4.337 4.470 0.000 0.000 0.238 49 S C 1.020 175.656 174.600 0.059 0.000 1.010 49 S CA 1.173 59.424 58.200 0.084 0.000 0.972 49 S CB -0.062 63.176 63.200 0.064 0.000 0.774 49 S HN 0.673 nan 8.310 nan 0.000 0.501 50 Q N -1.185 118.664 119.800 0.081 0.000 2.189 50 Q HA 0.276 4.616 4.340 0.000 0.000 0.223 50 Q C -1.224 174.619 176.000 -0.263 0.000 0.828 50 Q CA -0.262 55.486 55.803 -0.091 0.000 0.967 50 Q CB 0.674 29.329 28.738 -0.138 0.000 1.139 50 Q HN 0.624 nan 8.270 nan 0.000 0.497 51 W N 0.095 121.400 121.300 0.009 0.000 2.819 51 W HA 0.563 5.223 4.660 0.000 0.000 0.337 51 W C -0.765 175.766 176.519 0.020 0.000 1.077 51 W CA -0.622 56.727 57.345 0.005 0.000 1.226 51 W CB 1.462 30.916 29.460 -0.011 0.000 1.419 51 W HN -0.371 nan 8.180 nan 0.000 0.502 52 V N 3.367 123.448 119.914 0.278 0.000 2.656 52 V HA 0.535 4.655 4.120 0.000 0.000 0.307 52 V C -0.948 175.263 176.094 0.194 0.000 1.051 52 V CA -1.169 61.241 62.300 0.182 0.000 0.893 52 V CB 1.904 33.784 31.823 0.096 0.000 0.999 52 V HN 0.327 nan 8.190 nan 0.000 0.426 53 V N 4.211 124.217 119.914 0.154 0.000 2.483 53 V HA 0.896 5.016 4.120 0.000 0.000 0.295 53 V C -0.048 176.102 176.094 0.093 0.000 1.035 53 V CA 0.545 62.927 62.300 0.137 0.000 0.896 53 V CB 1.894 33.795 31.823 0.131 0.000 0.986 53 V HN 1.059 nan 8.190 nan 0.000 0.447 54 S N 4.390 120.129 115.700 0.065 0.000 2.880 54 S HA 0.875 5.345 4.470 0.000 0.000 0.308 54 S C -0.519 174.057 174.600 -0.040 0.000 1.195 54 S CA -0.008 58.195 58.200 0.005 0.000 0.866 54 S CB 1.489 64.669 63.200 -0.033 0.000 1.254 54 S HN 1.552 nan 8.310 nan 0.000 0.571 55 A N 0.525 123.266 122.820 -0.133 0.000 2.304 55 A HA 0.768 5.088 4.320 0.000 0.000 0.301 55 A C 1.180 178.586 177.584 -0.296 0.000 1.132 55 A CA 0.154 52.051 52.037 -0.233 0.000 0.819 55 A CB 0.423 19.179 19.000 -0.407 0.000 1.094 55 A HN 1.393 nan 8.150 nan 0.000 0.492 56 A N 0.838 123.445 122.820 -0.356 0.000 1.972 56 A HA -0.136 4.185 4.320 0.000 0.000 0.219 56 A C 1.705 179.016 177.584 -0.454 0.000 1.169 56 A CA 1.725 53.452 52.037 -0.518 0.000 0.635 56 A CB -0.963 17.371 19.000 -1.110 0.000 0.810 56 A HN 1.050 nan 8.150 nan 0.000 0.446 57 H N -2.316 116.597 119.070 -0.261 0.000 2.559 57 H HA 0.011 4.567 4.556 0.000 0.000 0.273 57 H C 1.331 176.704 175.328 0.075 0.000 1.000 57 H CA 1.137 57.171 56.048 -0.024 0.000 1.195 57 H CB -0.698 29.118 29.762 0.091 0.000 1.368 57 H HN 0.397 nan 8.280 nan 0.000 0.592 58 c N 1.189 119.649 118.600 -0.233 0.000 2.626 58 c HA 0.059 4.630 4.570 0.000 0.000 0.266 58 c C 0.821 175.006 174.090 0.157 0.000 1.317 58 c CA -0.682 55.660 56.329 0.022 0.000 1.716 58 c CB -2.298 40.145 42.510 -0.112 0.000 1.819 58 c HN 0.541 nan 8.230 nan 0.000 0.578 59 Y N 2.915 123.215 120.300 0.000 0.000 2.620 59 Y HA 0.295 4.845 4.550 0.000 0.000 0.330 59 Y C 0.344 176.247 175.900 0.004 0.000 1.186 59 Y CA 0.943 59.049 58.100 0.011 0.000 1.467 59 Y CB 0.010 38.455 38.460 -0.025 0.000 1.262 59 Y HN 0.226 nan 8.280 nan 0.000 0.550 60 K N 3.205 123.012 120.400 -0.990 0.000 2.568 60 K HA 0.392 4.712 4.320 0.000 0.000 0.273 60 K C -1.119 175.029 176.600 -0.753 0.000 0.951 60 K CA -0.819 55.002 56.287 -0.778 0.000 0.854 60 K CB 1.905 34.030 32.500 -0.625 0.000 1.424 60 K HN 0.618 nan 8.250 nan 0.000 0.427 61 S N -0.255 115.155 115.700 -0.482 0.000 2.601 61 S HA 0.405 4.876 4.470 0.000 0.000 0.271 61 S C 0.362 174.826 174.600 -0.228 0.000 1.305 61 S CA 0.551 58.583 58.200 -0.279 0.000 1.022 61 S CB 1.236 64.344 63.200 -0.152 0.000 0.940 61 S HN 0.886 nan 8.310 nan 0.000 0.525 62 G N 1.721 110.430 108.800 -0.152 0.000 2.295 62 G HA2 -0.237 3.723 3.960 0.000 0.000 0.287 62 G HA3 -0.237 3.723 3.960 0.000 0.000 0.287 62 G C -0.079 174.744 174.900 -0.127 0.000 1.055 62 G CA -0.192 44.834 45.100 -0.124 0.000 0.922 62 G HN 0.635 nan 8.290 nan 0.000 0.503 63 I N 0.060 120.565 120.570 -0.109 0.000 2.496 63 I HA 0.226 4.397 4.170 0.000 0.000 0.285 63 I C 0.747 176.823 176.117 -0.069 0.000 1.080 63 I CA 0.081 61.347 61.300 -0.056 0.000 1.404 63 I CB 1.326 39.314 38.000 -0.020 0.000 1.403 63 I HN 0.348 nan 8.210 nan 0.000 0.539 64 Q N 6.215 125.964 119.800 -0.085 0.000 2.322 64 Q HA 0.447 4.787 4.340 0.000 0.000 0.265 64 Q C -1.532 174.380 176.000 -0.145 0.000 0.985 64 Q CA -0.708 55.028 55.803 -0.111 0.000 0.849 64 Q CB 1.931 30.584 28.738 -0.142 0.000 1.274 64 Q HN 0.489 nan 8.270 nan 0.000 0.449 65 V N 4.912 124.760 119.914 -0.109 0.000 2.465 65 V HA 0.414 4.535 4.120 0.000 0.000 0.279 65 V C -0.081 175.949 176.094 -0.107 0.000 1.045 65 V CA -0.345 61.891 62.300 -0.106 0.000 0.938 65 V CB 1.261 33.051 31.823 -0.055 0.000 0.986 65 V HN 0.749 nan 8.190 nan 0.000 0.467 66 R N 4.925 125.336 120.500 -0.148 0.000 2.360 66 R HA 0.645 4.986 4.340 0.000 0.000 0.318 66 R C -1.342 174.971 176.300 0.022 0.000 0.950 66 R CA -0.637 55.391 56.100 -0.121 0.000 0.837 66 R CB 1.372 31.425 30.300 -0.411 0.000 1.165 66 R HN 0.466 nan 8.270 nan 0.000 0.458 70 E N 0.371 120.675 120.200 0.173 0.000 2.313 70 E HA 0.428 4.778 4.350 0.000 0.000 0.272 70 E C 0.007 176.805 176.600 0.330 0.000 1.038 70 E CA -0.255 56.258 56.400 0.188 0.000 0.863 70 E CB 2.638 32.360 29.700 0.035 0.000 1.060 70 E HN 0.193 nan 8.360 nan 0.000 0.402 71 D N 0.622 121.184 120.400 0.269 0.000 3.045 71 D HA -0.062 4.578 4.640 0.000 0.000 0.196 71 D C -0.160 176.345 176.300 0.343 0.000 1.520 71 D CA -0.091 54.096 54.000 0.311 0.000 1.466 71 D CB 0.223 41.116 40.800 0.156 0.000 1.152 71 D HN 0.238 nan 8.370 nan 0.000 0.254 72 N N 1.386 120.186 118.700 0.167 0.000 2.402 72 N HA 0.081 4.821 4.740 0.000 0.000 0.252 72 N C 1.206 176.708 175.510 -0.014 0.000 1.118 72 N CA -0.062 53.051 53.050 0.104 0.000 0.945 72 N CB 0.415 38.943 38.487 0.069 0.000 1.147 72 N HN 0.439 nan 8.380 nan 0.000 0.495 73 I N 0.239 120.702 120.570 -0.179 0.000 3.176 73 I HA -0.002 4.169 4.170 0.000 0.000 0.275 73 I C 0.574 176.587 176.117 -0.174 0.000 1.298 73 I CA 0.558 61.644 61.300 -0.356 0.000 1.445 73 I CB -0.090 37.455 38.000 -0.757 0.000 1.075 73 I HN 0.196 nan 8.210 nan 0.000 0.482 74 N N 1.164 119.817 118.700 -0.079 0.000 2.356 74 N HA 0.137 4.878 4.740 0.000 0.000 0.178 74 N C 0.398 175.910 175.510 0.003 0.000 1.075 74 N CA 0.627 53.658 53.050 -0.031 0.000 0.889 74 N CB 1.461 39.942 38.487 -0.010 0.000 0.999 74 N HN 0.420 nan 8.380 nan 0.000 0.464 75 V N -0.989 118.933 119.914 0.014 0.000 2.735 75 V HA 0.494 4.614 4.120 0.000 0.000 0.310 75 V C -0.325 175.794 176.094 0.041 0.000 1.061 75 V CA -0.805 61.512 62.300 0.028 0.000 0.913 75 V CB 2.296 34.134 31.823 0.024 0.000 1.005 75 V HN -0.253 nan 8.190 nan 0.000 0.428 76 V N 5.645 125.584 119.914 0.041 0.000 2.397 76 V HA 0.275 4.395 4.120 0.000 0.000 0.262 76 V C 1.122 177.222 176.094 0.010 0.000 1.047 76 V CA 0.267 62.586 62.300 0.031 0.000 1.003 76 V CB 0.248 32.070 31.823 -0.001 0.000 1.037 76 V HN 1.071 nan 8.190 nan 0.000 0.480 77 E N 3.730 123.940 120.200 0.017 0.000 2.474 77 E HA 0.238 4.588 4.350 0.000 0.000 0.195 77 E C 1.709 178.307 176.600 -0.003 0.000 1.039 77 E CA 0.575 56.983 56.400 0.013 0.000 0.881 77 E CB 0.559 30.277 29.700 0.030 0.000 0.970 77 E HN 1.029 nan 8.360 nan 0.000 0.486 78 G N 0.635 109.420 108.800 -0.026 0.000 2.241 78 G HA2 -0.421 3.539 3.960 0.000 0.000 0.244 78 G HA3 -0.421 3.539 3.960 0.000 0.000 0.244 78 G C 0.881 175.760 174.900 -0.035 0.000 0.998 78 G CA 0.428 45.503 45.100 -0.042 0.000 0.621 78 G HN 0.456 nan 8.290 nan 0.000 0.519 79 N N 0.555 119.250 118.700 -0.009 0.000 2.322 79 N HA 0.478 5.218 4.740 0.000 0.000 0.194 79 N C 0.710 176.227 175.510 0.012 0.000 1.126 79 N CA 1.409 54.461 53.050 0.004 0.000 0.845 79 N CB -0.105 nan 38.487 nan 0.000 0.976 79 N HN 0.704 nan 8.380 nan 0.000 0.475 80 E N -0.173 120.021 120.200 -0.010 0.000 2.345 80 E HA 0.447 4.797 4.350 0.000 0.000 0.259 80 E C -0.445 176.125 176.600 -0.050 0.000 1.117 80 E CA -0.083 56.329 56.400 0.020 0.000 0.913 80 E CB 0.785 30.517 29.700 0.054 0.000 1.057 80 E HN 0.493 nan 8.360 nan 0.000 0.432 81 Q N 1.052 120.896 119.800 0.074 0.000 2.275 81 Q HA 0.335 4.675 4.340 0.000 0.000 0.258 81 Q C -1.377 174.816 176.000 0.321 0.000 0.960 81 Q CA -0.526 55.315 55.803 0.064 0.000 0.801 81 Q CB 1.207 29.981 28.738 0.060 0.000 1.302 81 Q HN 0.340 nan 8.270 nan 0.000 0.433 82 F N 3.348 123.280 119.950 -0.030 0.000 2.385 82 F HA 0.557 5.084 4.527 0.001 0.000 0.360 82 F C 0.089 175.865 175.800 -0.040 0.000 1.122 82 F CA -1.245 56.731 58.000 -0.039 0.000 1.090 82 F CB 0.666 39.641 39.000 -0.042 0.000 1.150 82 F HN 0.353 nan 8.300 nan 0.000 0.472 83 I N 2.124 122.770 120.570 0.126 0.000 2.499 83 I HA 0.261 4.432 4.170 0.000 0.000 0.288 83 I C -0.002 176.112 176.117 -0.005 0.000 1.048 83 I CA -0.522 60.804 61.300 0.044 0.000 1.062 83 I CB 2.112 40.121 38.000 0.015 0.000 1.238 83 I HN 0.337 nan 8.210 nan 0.000 0.426 84 S N 3.544 119.234 115.700 -0.017 0.000 2.593 84 S HA 0.510 4.980 4.470 0.000 0.000 0.269 84 S C 0.249 174.810 174.600 -0.065 0.000 1.334 84 S CA -0.659 57.516 58.200 -0.042 0.000 1.015 84 S CB 1.206 64.385 63.200 -0.036 0.000 0.912 84 S HN 0.690 nan 8.310 nan 0.000 0.541 85 A N 1.417 124.194 122.820 -0.072 0.000 2.331 85 A HA 0.495 4.816 4.320 0.000 0.000 0.283 85 A C 1.125 178.656 177.584 -0.089 0.000 1.142 85 A CA -0.415 51.567 52.037 -0.092 0.000 0.812 85 A CB 0.324 19.281 19.000 -0.072 0.000 1.074 85 A HN 0.858 nan 8.150 nan 0.000 0.497 86 S N 1.556 117.182 115.700 -0.124 0.000 2.475 86 S HA 0.213 4.683 4.470 0.000 0.000 0.224 86 S C 0.563 175.118 174.600 -0.075 0.000 1.042 86 S CA 0.381 58.522 58.200 -0.099 0.000 0.935 86 S CB -0.005 63.124 63.200 -0.120 0.000 0.801 86 S HN 0.661 nan 8.310 nan 0.000 0.509 87 K N 0.473 120.814 120.400 -0.099 0.000 2.502 87 K HA 0.625 4.945 4.320 0.000 0.000 0.257 87 K C -1.615 174.999 176.600 0.024 0.000 0.938 87 K CA -0.391 55.881 56.287 -0.025 0.000 0.819 87 K CB 2.344 34.828 32.500 -0.026 0.000 1.333 87 K HN -0.033 nan 8.250 nan 0.000 0.434 88 S N 2.117 117.891 115.700 0.123 0.000 2.774 88 S HA 0.444 4.914 4.470 0.000 0.000 0.297 88 S C -0.756 173.967 174.600 0.206 0.000 1.143 88 S CA -0.635 57.685 58.200 0.201 0.000 1.090 88 S CB 0.252 63.647 63.200 0.324 0.000 1.019 88 S HN 0.381 nan 8.310 nan 0.000 0.482 89 I N 3.338 124.038 120.570 0.218 0.000 2.330 89 I HA 0.333 4.503 4.170 0.000 0.000 0.286 89 I C -0.202 176.056 176.117 0.235 0.000 1.025 89 I CA -0.639 60.781 61.300 0.200 0.000 1.197 89 I CB 1.242 39.365 38.000 0.204 0.000 1.358 89 I HN 0.223 nan 8.210 nan 0.000 0.467 90 V N 5.715 125.707 119.914 0.129 0.000 2.546 90 V HA 0.080 4.201 4.120 0.000 0.000 0.284 90 V C 0.710 176.898 176.094 0.158 0.000 1.050 90 V CA -0.533 61.816 62.300 0.082 0.000 0.981 90 V CB 0.947 32.720 31.823 -0.083 0.000 0.990 90 V HN 0.612 nan 8.190 nan 0.000 0.474 91 H N 8.195 127.260 119.070 -0.008 0.000 3.094 91 H HA 0.001 4.558 4.556 0.000 0.000 0.320 91 H C -1.362 173.935 175.328 -0.051 0.000 1.000 91 H CA -0.833 55.076 56.048 -0.232 0.000 1.413 91 H CB 1.496 30.928 29.762 -0.550 0.000 1.405 91 H HN 0.433 nan 8.280 nan 0.000 0.586 92 P HA -0.113 nan 4.420 nan 0.000 0.218 92 P C 0.662 177.994 177.300 0.053 0.000 1.146 92 P CA 1.016 64.075 63.100 -0.069 0.000 0.813 92 P CB 0.362 31.996 31.700 -0.109 0.000 0.778 93 S N -1.922 113.915 115.700 0.229 0.000 2.582 93 S HA 0.070 4.540 4.470 0.000 0.000 0.234 93 S C 0.321 175.020 174.600 0.165 0.000 0.961 93 S CA -0.629 57.694 58.200 0.205 0.000 0.953 93 S CB -0.909 62.416 63.200 0.209 0.000 0.800 93 S HN 0.129 nan 8.310 nan 0.000 0.471 94 Y N 3.888 124.234 120.300 0.077 0.000 2.620 94 Y HA 0.210 4.761 4.550 0.001 0.000 0.330 94 Y C 0.106 175.999 175.900 -0.011 0.000 1.186 94 Y CA -0.379 57.721 58.100 0.000 0.000 1.467 94 Y CB 0.202 38.663 38.460 0.002 0.000 1.262 94 Y HN 0.056 nan 8.280 nan 0.000 0.550 95 N N 3.649 121.905 118.700 -0.741 0.000 2.479 95 N HA 0.080 4.820 4.740 0.000 0.000 0.261 95 N C 0.162 175.092 175.510 -0.967 0.000 0.979 95 N CA 0.230 52.894 53.050 -0.643 0.000 0.930 95 N CB 1.410 39.703 38.487 -0.324 0.000 1.172 95 N HN 0.779 nan 8.380 nan 0.000 0.499 96 S N 1.809 117.010 115.700 -0.832 0.000 2.481 96 S HA -0.095 4.375 4.470 0.000 0.000 0.231 96 S C 1.691 176.118 174.600 -0.289 0.000 0.996 96 S CA 1.141 59.035 58.200 -0.511 0.000 0.942 96 S CB -0.586 62.525 63.200 -0.148 0.000 0.768 96 S HN 0.657 nan 8.310 nan 0.000 0.520 97 N N 2.147 120.681 118.700 -0.278 0.000 2.197 97 N HA -0.038 4.703 4.740 0.000 0.000 0.184 97 N C 2.040 177.395 175.510 -0.259 0.000 1.030 97 N CA 1.579 54.500 53.050 -0.215 0.000 0.851 97 N CB -1.431 36.958 38.487 -0.163 0.000 1.003 97 N HN 0.753 nan 8.380 nan 0.000 0.430 98 T N -2.244 112.151 114.554 -0.266 0.000 3.067 98 T HA 0.267 4.617 4.350 0.000 0.000 0.257 98 T C 0.938 175.446 174.700 -0.319 0.000 1.105 98 T CA 0.750 62.691 62.100 -0.266 0.000 1.104 98 T CB -0.379 68.382 68.868 -0.178 0.000 0.925 98 T HN 0.658 nan 8.240 nan 0.000 0.498 99 L N -0.063 120.974 121.223 -0.311 0.000 4.759 99 L HA -0.181 4.160 4.340 0.000 0.000 0.419 99 L C 0.366 177.225 176.870 -0.019 0.000 1.093 99 L CA 0.289 55.021 54.840 -0.181 0.000 1.037 99 L CB -2.720 39.108 42.059 -0.385 0.000 2.095 99 L HN 0.549 nan 8.230 nan 0.000 0.739 100 N N 1.644 120.296 118.700 -0.080 0.000 2.513 100 N HA 0.076 4.816 4.740 0.000 0.000 0.268 100 N C 0.526 176.061 175.510 0.042 0.000 1.180 100 N CA 0.175 53.226 53.050 0.002 0.000 0.948 100 N CB 0.336 38.803 38.487 -0.033 0.000 1.083 100 N HN 0.295 nan 8.380 nan 0.000 0.455 101 N N 1.737 120.466 118.700 0.048 0.000 2.783 101 N HA -0.187 4.553 4.740 0.000 0.000 0.247 101 N C -1.256 174.239 175.510 -0.025 0.000 1.089 101 N CA 0.547 53.525 53.050 -0.120 0.000 0.690 101 N CB -1.135 37.192 38.487 -0.268 0.000 0.991 101 N HN 0.676 nan 8.380 nan 0.000 0.552 102 D N 1.332 121.780 120.400 0.079 0.000 2.600 102 D HA 0.373 5.014 4.640 0.000 0.000 0.226 102 D C 0.050 176.269 176.300 -0.135 0.000 1.119 102 D CA 0.138 54.186 54.000 0.079 0.000 1.051 102 D CB -0.275 40.670 40.800 0.242 0.000 1.106 102 D HN 0.499 nan 8.370 nan 0.000 0.491 103 I N 1.916 122.339 120.570 -0.246 0.000 2.722 103 I HA 0.443 4.613 4.170 0.000 0.000 0.295 103 I C -1.676 174.403 176.117 -0.062 0.000 1.161 103 I CA -0.933 60.241 61.300 -0.209 0.000 1.032 103 I CB 1.800 39.545 38.000 -0.426 0.000 1.244 103 I HN 0.139 nan 8.210 nan 0.000 0.421 104 M N 7.677 127.312 119.600 0.057 0.000 2.421 104 M HA 0.536 5.017 4.480 0.000 0.000 0.287 104 M C -2.344 174.087 176.300 0.219 0.000 1.183 104 M CA -0.605 54.793 55.300 0.162 0.000 0.916 104 M CB 2.283 34.922 32.600 0.066 0.000 1.701 104 M HN 0.511 nan 8.290 nan 0.000 0.470 105 L N 4.914 126.304 121.223 0.278 0.000 2.329 105 L HA 0.638 4.979 4.340 0.000 0.000 0.279 105 L C -1.085 175.986 176.870 0.335 0.000 1.014 105 L CA -0.680 54.338 54.840 0.296 0.000 0.814 105 L CB 2.062 44.238 42.059 0.195 0.000 1.257 105 L HN 0.681 nan 8.230 nan 0.000 0.424 106 I N 3.300 124.049 120.570 0.298 0.000 2.418 106 I HA 0.319 4.489 4.170 0.000 0.000 0.287 106 I C -0.234 175.809 176.117 -0.124 0.000 1.008 106 I CA -0.609 60.755 61.300 0.106 0.000 1.104 106 I CB 1.961 39.987 38.000 0.045 0.000 1.264 106 I HN 0.513 nan 8.210 nan 0.000 0.438 107 K N 7.097 127.200 120.400 -0.496 0.000 2.201 107 K HA 0.523 4.843 4.320 0.000 0.000 0.278 107 K C -0.789 175.489 176.600 -0.536 0.000 1.027 107 K CA -0.555 55.075 56.287 -1.094 0.000 0.909 107 K CB 0.966 32.677 32.500 -1.314 0.000 1.062 107 K HN 0.559 nan 8.250 nan 0.000 0.465 108 L N 4.513 125.453 121.223 -0.472 0.000 2.417 108 L HA 0.126 4.466 4.340 0.000 0.000 0.268 108 L C 1.548 178.287 176.870 -0.219 0.000 1.158 108 L CA -0.090 54.600 54.840 -0.250 0.000 0.819 108 L CB 0.832 42.789 42.059 -0.170 0.000 1.112 108 L HN 0.791 nan 8.230 nan 0.000 0.458 109 K N 0.842 121.159 120.400 -0.139 0.000 2.147 109 K HA -0.087 4.233 4.320 0.000 0.000 0.205 109 K C 0.392 176.939 176.600 -0.089 0.000 1.049 109 K CA 0.957 57.181 56.287 -0.106 0.000 0.936 109 K CB 0.257 32.715 32.500 -0.070 0.000 0.722 109 K HN 0.773 nan 8.250 nan 0.000 0.446 110 S N -1.417 114.237 115.700 -0.078 0.000 2.588 110 S HA 0.669 5.139 4.470 0.000 0.000 0.275 110 S C -0.796 173.771 174.600 -0.055 0.000 1.130 110 S CA -1.089 57.077 58.200 -0.056 0.000 0.855 110 S CB 1.894 65.074 63.200 -0.033 0.000 1.116 110 S HN 0.142 nan 8.310 nan 0.000 0.472 111 A N 1.093 123.890 122.820 -0.037 0.000 2.407 111 A HA 0.718 5.038 4.320 0.000 0.000 0.248 111 A C 0.698 178.279 177.584 -0.005 0.000 1.082 111 A CA -0.071 51.953 52.037 -0.021 0.000 0.785 111 A CB -0.432 18.567 19.000 -0.001 0.000 1.020 111 A HN 1.643 nan 8.150 nan 0.000 0.489 112 A N 1.076 123.901 122.820 0.008 0.000 2.304 112 A HA 0.630 4.951 4.320 0.000 0.000 0.271 112 A C 0.787 178.386 177.584 0.024 0.000 1.091 112 A CA 0.275 52.324 52.037 0.020 0.000 0.812 112 A CB -0.016 19.005 19.000 0.035 0.000 1.056 112 A HN 1.916 nan 8.150 nan 0.000 0.489 113 S N 1.430 117.144 115.700 0.022 0.000 2.409 113 S HA 0.540 5.010 4.470 0.000 0.000 0.308 113 S C 0.036 174.654 174.600 0.030 0.000 1.080 113 S CA -0.443 57.769 58.200 0.021 0.000 1.081 113 S CB -0.480 62.728 63.200 0.013 0.000 1.009 113 S HN 0.565 nan 8.310 nan 0.000 0.502 114 L N 2.400 123.644 121.223 0.035 0.000 2.397 114 L HA 0.669 5.010 4.340 0.000 0.000 0.271 114 L C 0.735 177.626 176.870 0.036 0.000 1.148 114 L CA -0.136 54.729 54.840 0.042 0.000 0.825 114 L CB 0.403 42.491 42.059 0.048 0.000 1.117 114 L HN 0.903 nan 8.230 nan 0.000 0.456 115 N N 0.628 119.351 118.700 0.039 0.000 0.000 115 N HA 0.767 5.508 4.740 0.000 0.000 0.000 115 N C -0.856 nan 175.510 nan 0.000 0.000 115 N CA -0.029 53.041 53.050 0.033 0.000 0.000 115 N CB 1.231 nan 38.487 nan 0.000 0.000 115 N HN 0.982 nan 8.380 nan 0.000 0.000 116 S N -2.619 nan 115.700 nan 0.000 0.000 116 S HA 0.860 5.330 4.470 0.000 0.000 0.000 116 S C 1.054 175.675 174.600 0.034 0.000 0.000 116 S CA 1.247 nan 58.200 nan 0.000 0.000 116 S CB -0.604 nan 63.200 nan 0.000 0.000 116 S HN 2.161 nan 8.310 nan 0.000 0.000 117 R N -0.361 120.159 120.500 0.032 0.000 2.200 117 R HA 0.650 4.990 4.340 0.000 0.000 0.208 117 R C 0.608 176.930 176.300 0.038 0.000 1.033 117 R CA 1.816 57.935 56.100 0.031 0.000 1.000 117 R CB -0.567 nan 30.300 nan 0.000 0.906 117 R HN 1.222 nan 8.270 nan 0.000 0.462 118 V N 0.128 120.070 119.914 0.047 0.000 2.483 118 V HA 0.817 4.937 4.120 0.000 0.000 0.297 118 V C -0.560 175.577 176.094 0.072 0.000 1.027 118 V CA -0.730 61.606 62.300 0.060 0.000 0.855 118 V CB 1.184 33.043 31.823 0.059 0.000 0.995 118 V HN 0.691 nan 8.190 nan 0.000 0.424 119 A N 3.422 126.302 122.820 0.100 0.000 2.606 119 A HA 0.905 5.226 4.320 0.000 0.000 0.293 119 A C -0.305 177.379 177.584 0.166 0.000 1.082 119 A CA -0.258 51.849 52.037 0.117 0.000 0.685 119 A CB 1.984 21.054 19.000 0.116 0.000 1.284 119 A HN 1.036 nan 8.150 nan 0.000 0.408 120 S N 0.129 115.910 115.700 0.135 0.000 2.672 120 S HA 0.757 5.227 4.470 0.000 0.000 0.276 120 S C -0.251 174.407 174.600 0.097 0.000 1.207 120 S CA -0.378 57.903 58.200 0.135 0.000 1.002 120 S CB 1.127 64.384 63.200 0.096 0.000 0.998 120 S HN 1.402 nan 8.310 nan 0.000 0.542 121 I N 1.213 121.794 120.570 0.018 0.000 2.493 121 I HA 0.473 4.643 4.170 0.000 0.000 0.298 121 I C -0.168 175.893 176.117 -0.092 0.000 0.998 121 I CA -0.248 60.957 61.300 -0.160 0.000 1.137 121 I CB 1.899 39.583 38.000 -0.528 0.000 1.310 121 I HN 0.827 nan 8.210 nan 0.000 0.445 122 S N 6.536 122.181 115.700 -0.092 0.000 2.576 122 S HA 0.473 4.943 4.470 0.000 0.000 0.276 122 S C -0.032 174.539 174.600 -0.049 0.000 1.339 122 S CA -0.616 57.553 58.200 -0.051 0.000 1.039 122 S CB 0.434 63.609 63.200 -0.042 0.000 0.902 122 S HN 0.489 nan 8.310 nan 0.000 0.516 123 L N 3.511 124.721 121.223 -0.021 0.000 2.439 123 L HA 0.383 4.723 4.340 0.000 0.000 0.261 123 L C -1.829 175.036 176.870 -0.008 0.000 1.153 123 L CA -1.984 52.854 54.840 -0.002 0.000 0.808 123 L CB 0.307 42.374 42.059 0.013 0.000 1.126 123 L HN 0.400 nan 8.230 nan 0.000 0.460 124 P HA 0.238 nan 4.420 nan 0.000 0.278 124 P C -0.443 176.853 177.300 -0.006 0.000 1.238 124 P CA -0.271 62.823 63.100 -0.010 0.000 0.794 124 P CB 0.784 32.478 31.700 -0.010 0.000 0.955 128 c N 1.956 120.523 118.600 -0.054 0.000 2.657 128 c HA 0.773 5.344 4.570 0.000 0.000 0.404 128 c C 1.389 175.412 174.090 -0.112 0.000 1.291 128 c CA 0.259 56.537 56.329 -0.085 0.000 2.218 128 c CB -0.328 42.135 42.510 -0.079 0.000 2.687 128 c HN 1.091 nan 8.230 nan 0.000 0.634 129 A N 2.804 125.519 122.820 -0.174 0.000 2.310 129 A HA 0.632 4.952 4.320 0.000 0.000 0.299 129 A C 0.440 177.911 177.584 -0.189 0.000 1.147 129 A CA -0.242 51.685 52.037 -0.183 0.000 0.818 129 A CB 0.372 19.232 19.000 -0.232 0.000 1.096 129 A HN 1.055 nan 8.150 nan 0.000 0.495 133 G N 0.573 109.335 108.800 -0.063 0.000 2.234 133 G HA2 -0.090 3.871 3.960 0.000 0.000 0.235 133 G HA3 -0.090 3.871 3.960 0.000 0.000 0.235 133 G C 0.529 175.393 174.900 -0.060 0.000 0.997 133 G CA 0.586 45.653 45.100 -0.055 0.000 0.623 133 G HN 1.750 nan 8.290 nan 0.000 0.514 134 T N 1.956 116.464 114.554 -0.078 0.000 2.928 134 T HA 0.544 4.894 4.350 0.000 0.000 0.305 134 T C 0.589 175.247 174.700 -0.071 0.000 1.035 134 T CA 1.038 63.092 62.100 -0.077 0.000 1.145 134 T CB 1.250 70.055 68.868 -0.105 0.000 0.963 134 T HN 1.192 nan 8.240 nan 0.000 0.545 135 Q N 1.384 121.156 119.800 -0.046 0.000 2.267 135 Q HA 0.507 4.847 4.340 0.000 0.000 0.255 135 Q C -0.150 175.835 176.000 -0.026 0.000 0.923 135 Q CA -0.804 54.981 55.803 -0.029 0.000 0.925 135 Q CB 0.275 29.012 28.738 -0.000 0.000 1.195 135 Q HN 0.959 nan 8.270 nan 0.000 0.417 136 c N 1.255 119.840 118.600 -0.025 0.000 2.848 136 c HA 0.833 5.403 4.570 0.000 0.000 0.317 136 c C -0.495 173.604 174.090 0.015 0.000 1.260 136 c CA -0.825 55.493 56.329 -0.018 0.000 1.656 136 c CB 1.558 44.039 42.510 -0.049 0.000 2.174 136 c HN 1.016 nan 8.230 nan 0.000 0.479 137 L N 2.471 123.714 121.223 0.033 0.000 2.287 137 L HA 0.687 5.028 4.340 0.000 0.000 0.287 137 L C -0.737 176.155 176.870 0.037 0.000 1.022 137 L CA 0.046 54.921 54.840 0.058 0.000 0.814 137 L CB 0.239 42.354 42.059 0.092 0.000 1.217 137 L HN 0.560 nan 8.230 nan 0.000 0.420 138 I N 4.314 124.891 120.570 0.013 0.000 2.441 138 I HA 0.590 4.761 4.170 0.000 0.000 0.295 138 I C -0.185 175.908 176.117 -0.040 0.000 0.994 138 I CA -0.384 60.919 61.300 0.005 0.000 1.144 138 I CB 1.877 39.885 38.000 0.013 0.000 1.314 138 I HN 0.744 nan 8.210 nan 0.000 0.445 139 S N 3.398 119.068 115.700 -0.050 0.000 2.595 139 S HA 1.009 5.479 4.470 0.000 0.000 0.281 139 S C -0.499 173.990 174.600 -0.185 0.000 1.117 139 S CA -0.740 57.356 58.200 -0.173 0.000 0.873 139 S CB 2.560 65.612 63.200 -0.246 0.000 1.108 139 S HN 1.102 nan 8.310 nan 0.000 0.477 140 G N -0.294 108.302 108.800 -0.339 0.000 2.316 140 G HA2 0.394 4.354 3.960 0.000 0.000 0.296 140 G HA3 0.394 4.354 3.960 0.000 0.000 0.296 140 G C -1.480 173.178 174.900 -0.403 0.000 1.399 140 G CA -0.794 44.129 45.100 -0.295 0.000 0.833 140 G HN 0.640 nan 8.290 nan 0.000 0.565 141 W N 1.254 122.496 121.300 -0.096 0.000 2.926 141 W HA 0.407 5.067 4.660 0.000 0.000 0.419 141 W C 1.008 177.504 176.519 -0.037 0.000 0.993 141 W CA -0.156 57.081 57.345 -0.181 0.000 2.025 141 W CB 0.921 30.081 29.460 -0.500 0.000 1.152 141 W HN 0.816 nan 8.180 nan 0.000 0.659 142 G N 1.110 110.043 108.800 0.222 0.000 2.588 142 G HA2 -0.059 3.901 3.960 0.000 0.000 0.278 142 G HA3 -0.059 3.901 3.960 0.000 0.000 0.278 142 G C 0.057 175.056 174.900 0.164 0.000 1.307 142 G CA -0.419 44.864 45.100 0.304 0.000 1.016 142 G HN -0.062 nan 8.290 nan 0.000 0.503 143 N N -0.626 118.089 118.700 0.024 0.000 2.356 143 N HA -0.013 4.728 4.740 0.000 0.000 0.252 143 N C 1.503 176.916 175.510 -0.163 0.000 1.241 143 N CA 0.775 53.601 53.050 -0.374 0.000 0.861 143 N CB 0.951 39.222 38.487 -0.361 0.000 1.075 143 N HN 0.479 nan 8.380 nan 0.000 0.461 144 T N -1.326 113.121 114.554 -0.178 0.000 3.069 144 T HA 0.181 4.531 4.350 0.000 0.000 0.252 144 T C 0.237 174.893 174.700 -0.074 0.000 1.053 144 T CA -0.158 61.889 62.100 -0.088 0.000 0.964 144 T CB 0.110 68.940 68.868 -0.063 0.000 1.005 144 T HN 0.175 nan 8.240 nan 0.000 0.532 145 K N 1.388 121.728 120.400 -0.101 0.000 2.270 145 K HA 0.573 4.893 4.320 0.000 0.000 0.255 145 K C 1.212 177.784 176.600 -0.047 0.000 0.936 145 K CA -0.146 56.101 56.287 -0.065 0.000 0.809 145 K CB 1.666 34.123 32.500 -0.071 0.000 1.131 145 K HN 0.391 nan 8.250 nan 0.000 0.427 146 S N 0.011 115.698 115.700 -0.021 0.000 2.406 146 S HA 0.034 4.505 4.470 0.000 0.000 0.224 146 S C 1.325 175.924 174.600 -0.001 0.000 1.030 146 S CA 0.719 58.917 58.200 -0.003 0.000 0.958 146 S CB -0.011 63.194 63.200 0.007 0.000 0.811 146 S HN 0.791 nan 8.310 nan 0.000 0.489 147 S N 0.396 116.093 115.700 -0.005 0.000 2.080 147 S HA 0.736 5.206 4.470 0.000 0.000 0.162 147 S C 0.246 174.842 174.600 -0.008 0.000 1.618 147 S CA -0.314 57.885 58.200 -0.001 0.000 1.200 147 S CB 0.080 nan 63.200 nan 0.000 1.135 147 S HN 0.999 nan 8.310 nan 0.000 0.455 148 G N -0.488 108.303 108.800 -0.014 0.000 2.345 148 G HA2 0.728 4.688 3.960 0.000 0.000 0.285 148 G HA3 0.728 4.688 3.960 0.000 0.000 0.285 148 G C -0.661 174.212 174.900 -0.045 0.000 1.297 148 G CA 0.371 45.459 45.100 -0.021 0.000 0.875 148 G HN 1.196 nan 8.290 nan 0.000 0.506 149 T N -1.552 112.967 114.554 -0.058 0.000 3.050 149 T HA 0.847 5.197 4.350 0.000 0.000 0.310 149 T C -0.515 174.098 174.700 -0.145 0.000 0.978 149 T CA 0.480 62.513 62.100 -0.112 0.000 1.013 149 T CB 1.280 70.161 68.868 0.022 0.000 1.000 149 T HN 1.883 nan 8.240 nan 0.000 0.447 150 S N 2.751 118.258 115.700 -0.321 0.000 2.680 150 S HA 0.604 5.074 4.470 0.000 0.000 0.262 150 S C -1.658 172.748 174.600 -0.322 0.000 1.138 150 S CA -0.445 57.635 58.200 -0.201 0.000 1.072 150 S CB 0.034 63.175 63.200 -0.099 0.000 1.097 150 S HN 0.472 nan 8.310 nan 0.000 0.468 151 Y N 4.911 125.237 120.300 0.043 0.000 2.326 151 Y HA 0.488 5.039 4.550 0.000 0.000 0.337 151 Y C -1.481 174.452 175.900 0.054 0.000 1.023 151 Y CA -1.597 56.536 58.100 0.055 0.000 1.143 151 Y CB 0.820 39.317 38.460 0.062 0.000 1.183 151 Y HN 0.488 nan 8.280 nan 0.000 0.485 152 P HA 0.160 nan 4.420 nan 0.000 0.276 152 P C -0.487 176.926 177.300 0.189 0.000 1.252 152 P CA -0.253 62.936 63.100 0.149 0.000 0.802 152 P CB 1.821 33.587 31.700 0.109 0.000 1.035 153 D N -0.571 119.919 120.400 0.150 0.000 2.201 153 D HA -0.002 4.638 4.640 0.000 0.000 0.209 153 D C 0.811 177.251 176.300 0.232 0.000 0.961 153 D CA 0.931 55.010 54.000 0.132 0.000 0.861 153 D CB -0.181 40.670 40.800 0.086 0.000 0.997 153 D HN 0.280 nan 8.370 nan 0.000 0.486 154 V N -0.456 119.593 119.914 0.225 0.000 2.973 154 V HA 0.414 4.534 4.120 0.000 0.000 0.314 154 V C 0.134 176.306 176.094 0.130 0.000 1.066 154 V CA -1.266 61.185 62.300 0.251 0.000 1.021 154 V CB 1.454 33.344 31.823 0.113 0.000 1.076 154 V HN -0.079 nan 8.190 nan 0.000 0.462 155 L N 2.959 124.136 121.223 -0.076 0.000 2.455 155 L HA 0.409 4.749 4.340 0.000 0.000 0.272 155 L C 0.180 176.791 176.870 -0.431 0.000 1.174 155 L CA 0.585 55.018 54.840 -0.678 0.000 0.869 155 L CB -0.058 41.566 42.059 -0.725 0.000 1.130 155 L HN 0.733 nan 8.230 nan 0.000 0.474 156 K N 4.040 124.161 120.400 -0.465 0.000 2.156 156 K HA 0.506 4.826 4.320 0.000 0.000 0.254 156 K C -0.920 175.419 176.600 -0.435 0.000 0.950 156 K CA -0.399 55.671 56.287 -0.361 0.000 0.849 156 K CB 1.632 33.992 32.500 -0.234 0.000 1.100 156 K HN 0.617 nan 8.250 nan 0.000 0.434 157 c N 1.582 119.817 118.600 -0.609 0.000 2.719 157 c HA 0.731 5.302 4.570 0.000 0.000 0.327 157 c C -0.908 172.865 174.090 -0.528 0.000 1.238 157 c CA -0.763 55.167 56.329 -0.665 0.000 1.727 157 c CB 1.358 43.260 42.510 -1.014 0.000 2.256 157 c HN 0.757 nan 8.230 nan 0.000 0.489 158 L N 2.458 123.577 121.223 -0.173 0.000 2.565 158 L HA 0.497 4.837 4.340 0.000 0.000 0.261 158 L C -1.366 175.598 176.870 0.157 0.000 0.932 158 L CA -0.195 54.692 54.840 0.079 0.000 0.878 158 L CB 1.307 43.405 42.059 0.065 0.000 1.333 158 L HN 0.498 nan 8.230 nan 0.000 0.409 159 K N 4.019 124.567 120.400 0.248 0.000 2.211 159 K HA 0.884 5.204 4.320 0.000 0.000 0.275 159 K C -0.838 175.885 176.600 0.205 0.000 1.024 159 K CA -0.327 56.072 56.287 0.186 0.000 0.887 159 K CB 1.800 34.405 32.500 0.176 0.000 1.084 159 K HN 0.746 nan 8.250 nan 0.000 0.463 160 A N 4.613 127.485 122.820 0.086 0.000 2.515 160 A HA 0.681 5.001 4.320 0.000 0.000 0.298 160 A C -2.747 174.758 177.584 -0.131 0.000 1.059 160 A CA -1.415 50.596 52.037 -0.044 0.000 0.698 160 A CB 1.956 20.928 19.000 -0.045 0.000 1.289 160 A HN 0.403 nan 8.150 nan 0.000 0.404 161 P HA 0.537 nan 4.420 nan 0.000 0.285 161 P C -0.645 176.576 177.300 -0.131 0.000 1.269 161 P CA -0.431 62.573 63.100 -0.161 0.000 0.844 161 P CB 1.083 32.682 31.700 -0.168 0.000 1.094 162 I N 1.763 122.277 120.570 -0.093 0.000 2.529 162 I HA 0.127 4.297 4.170 0.000 0.000 0.284 162 I C 0.782 176.878 176.117 -0.034 0.000 1.082 162 I CA -0.276 60.994 61.300 -0.050 0.000 1.406 162 I CB 0.169 38.066 38.000 -0.171 0.000 1.405 162 I HN 0.101 nan 8.210 nan 0.000 0.548 163 L N 4.864 126.105 121.223 0.031 0.000 2.352 163 L HA 0.395 4.735 4.340 0.000 0.000 0.269 163 L C 0.571 177.462 176.870 0.036 0.000 1.034 163 L CA -0.745 54.107 54.840 0.020 0.000 0.806 163 L CB 1.553 43.631 42.059 0.032 0.000 1.244 163 L HN 0.653 nan 8.230 nan 0.000 0.447 164 S N -1.027 114.685 115.700 0.021 0.000 2.579 164 S HA 0.113 4.584 4.470 0.000 0.000 0.275 164 S C 0.856 175.486 174.600 0.049 0.000 1.345 164 S CA 0.059 58.273 58.200 0.023 0.000 1.031 164 S CB 0.999 64.206 63.200 0.013 0.000 0.892 164 S HN 0.745 nan 8.310 nan 0.000 0.529 165 D N 1.612 122.041 120.400 0.049 0.000 2.149 165 D HA -0.113 4.527 4.640 0.000 0.000 0.198 165 D C 2.246 178.582 176.300 0.061 0.000 0.990 165 D CA 1.931 55.971 54.000 0.066 0.000 0.839 165 D CB -1.052 39.781 40.800 0.054 0.000 0.948 165 D HN 0.803 nan 8.370 nan 0.000 0.460 166 S N 0.561 116.286 115.700 0.043 0.000 2.355 166 S HA -0.175 4.295 4.470 0.000 0.000 0.222 166 S C 2.424 177.047 174.600 0.038 0.000 1.031 166 S CA 2.088 60.311 58.200 0.037 0.000 0.993 166 S CB -0.488 62.727 63.200 0.025 0.000 0.859 166 S HN 0.776 nan 8.310 nan 0.000 0.453 167 S N 0.929 116.650 115.700 0.034 0.000 2.383 167 S HA -0.127 4.343 4.470 0.000 0.000 0.227 167 S C 2.129 176.755 174.600 0.044 0.000 1.026 167 S CA 0.818 59.034 58.200 0.027 0.000 0.981 167 S CB -1.395 61.817 63.200 0.019 0.000 0.818 167 S HN 0.664 nan 8.310 nan 0.000 0.472 168 c N 2.249 120.893 118.600 0.074 0.000 2.413 168 c HA 0.021 4.591 4.570 0.000 0.000 0.276 168 c C 2.726 176.905 174.090 0.149 0.000 1.236 168 c CA 1.251 57.653 56.329 0.122 0.000 1.735 168 c CB -1.243 41.344 42.510 0.128 0.000 2.031 168 c HN 0.653 nan 8.230 nan 0.000 0.474 169 K N 0.779 121.248 120.400 0.114 0.000 2.211 169 K HA -0.093 4.227 4.320 0.000 0.000 0.203 169 K C 2.205 178.857 176.600 0.086 0.000 1.050 169 K CA 1.639 57.996 56.287 0.117 0.000 0.945 169 K CB -0.195 32.358 32.500 0.088 0.000 0.732 169 K HN 0.719 nan 8.250 nan 0.000 0.451 170 S N 0.586 116.315 115.700 0.047 0.000 2.436 170 S HA 0.005 4.475 4.470 0.000 0.000 0.228 170 S C 2.211 176.792 174.600 -0.032 0.000 1.014 170 S CA 0.643 58.851 58.200 0.014 0.000 0.950 170 S CB 0.038 63.240 63.200 0.004 0.000 0.784 170 S HN 0.244 nan 8.310 nan 0.000 0.504 171 A N 0.281 123.059 122.820 -0.070 0.000 1.929 171 A HA 0.226 4.547 4.320 0.000 0.000 0.216 171 A C 0.425 177.723 177.584 -0.477 0.000 1.176 171 A CA 0.572 52.435 52.037 -0.290 0.000 0.628 171 A CB -0.466 18.330 19.000 -0.339 0.000 0.816 171 A HN 0.670 nan 8.150 nan 0.000 0.444 172 Y N -0.713 119.622 120.300 0.058 0.000 2.662 172 Y HA 0.356 4.906 4.550 0.000 0.000 0.358 172 Y C -2.780 173.185 175.900 0.108 0.000 1.041 172 Y CA -3.053 55.117 58.100 0.116 0.000 1.184 172 Y CB 0.453 39.035 38.460 0.202 0.000 1.114 172 Y HN 0.068 nan 8.280 nan 0.000 0.650 173 P HA 0.043 nan 4.420 nan 0.000 0.260 173 P C 0.940 178.312 177.300 0.121 0.000 1.185 173 P CA 1.378 64.547 63.100 0.116 0.000 0.763 173 P CB 0.579 32.321 31.700 0.069 0.000 0.776 174 G N 3.310 112.172 108.800 0.103 0.000 2.225 174 G HA2 -0.315 3.645 3.960 0.000 0.000 0.267 174 G HA3 -0.315 3.645 3.960 0.000 0.000 0.267 174 G C 0.592 175.545 174.900 0.088 0.000 1.024 174 G CA 0.255 45.402 45.100 0.079 0.000 0.784 174 G HN 0.591 nan 8.290 nan 0.000 0.507 175 Q N -1.293 118.598 119.800 0.152 0.000 2.211 175 Q HA 0.330 4.671 4.340 0.000 0.000 0.242 175 Q C 0.706 176.838 176.000 0.220 0.000 0.825 175 Q CA -0.232 55.665 55.803 0.158 0.000 0.951 175 Q CB 1.095 29.986 28.738 0.256 0.000 1.130 175 Q HN 0.501 nan 8.270 nan 0.000 0.496 176 I N 2.369 123.067 120.570 0.213 0.000 2.331 176 I HA 0.194 4.364 4.170 0.000 0.000 0.292 176 I C 0.797 176.994 176.117 0.132 0.000 0.998 176 I CA 0.029 61.447 61.300 0.197 0.000 1.267 176 I CB 0.890 38.996 38.000 0.176 0.000 1.386 176 I HN 0.063 nan 8.210 nan 0.000 0.476 177 T N 1.219 115.848 114.554 0.126 0.000 2.922 177 T HA 0.287 4.637 4.350 0.000 0.000 0.281 177 T C 1.186 175.939 174.700 0.088 0.000 1.005 177 T CA -0.249 61.902 62.100 0.086 0.000 0.982 177 T CB 1.252 70.161 68.868 0.068 0.000 1.158 177 T HN 0.557 nan 8.240 nan 0.000 0.566 178 S N 0.219 115.955 115.700 0.060 0.000 2.507 178 S HA -0.064 4.407 4.470 0.000 0.000 0.235 178 S C 1.106 175.746 174.600 0.067 0.000 0.988 178 S CA 0.265 58.495 58.200 0.051 0.000 0.944 178 S CB -0.618 62.592 63.200 0.016 0.000 0.762 178 S HN 0.707 nan 8.310 nan 0.000 0.526 179 N N 0.873 119.627 118.700 0.090 0.000 2.268 179 N HA 0.350 5.090 4.740 0.000 0.000 0.204 179 N C -0.366 175.269 175.510 0.209 0.000 1.124 179 N CA 0.277 53.413 53.050 0.142 0.000 0.838 179 N CB 0.198 38.788 38.487 0.171 0.000 0.994 179 N HN 0.530 nan 8.380 nan 0.000 0.489 180 M N 0.277 119.988 119.600 0.186 0.000 2.591 180 M HA 0.472 4.953 4.480 0.000 0.000 0.306 180 M C -1.172 175.261 176.300 0.222 0.000 1.190 180 M CA -1.063 54.332 55.300 0.158 0.000 0.889 180 M CB 2.497 35.173 32.600 0.127 0.000 1.728 180 M HN -0.056 nan 8.290 nan 0.000 0.458 181 F N -0.887 119.112 119.950 0.082 0.000 2.613 181 F HA 0.829 5.356 4.527 0.000 0.000 0.310 181 F C -1.483 174.372 175.800 0.092 0.000 1.085 181 F CA -1.190 56.851 58.000 0.068 0.000 0.945 181 F CB 0.835 39.867 39.000 0.054 0.000 1.298 181 F HN 0.499 nan 8.300 nan 0.000 0.455 182 c N 2.353 121.111 118.600 0.264 0.000 2.365 182 c HA 0.940 5.510 4.570 0.000 0.000 0.349 182 c C 0.034 174.288 174.090 0.274 0.000 1.191 182 c CA -0.037 56.394 56.329 0.170 0.000 2.114 182 c CB 0.665 43.249 42.510 0.122 0.000 2.367 182 c HN 1.076 nan 8.230 nan 0.000 0.530 183 A N 2.333 125.286 122.820 0.221 0.000 2.497 183 A HA 0.626 4.946 4.320 0.000 0.000 0.280 183 A C -1.471 176.142 177.584 0.047 0.000 1.065 183 A CA -0.382 51.711 52.037 0.093 0.000 0.781 183 A CB 0.279 19.257 19.000 -0.037 0.000 1.289 183 A HN 0.778 nan 8.150 nan 0.000 0.415 184 Y N 3.165 123.494 120.300 0.050 0.000 2.336 184 Y HA 0.236 4.787 4.550 0.000 0.000 0.335 184 Y C 1.355 177.270 175.900 0.025 0.000 1.046 184 Y CA -0.680 57.440 58.100 0.033 0.000 1.198 184 Y CB 0.899 39.376 38.460 0.028 0.000 1.182 184 Y HN 0.556 nan 8.280 nan 0.000 0.502 185 L N 2.628 123.933 121.223 0.137 0.000 2.191 185 L HA -0.174 4.166 4.340 0.000 0.000 0.212 185 L C 2.286 179.203 176.870 0.079 0.000 1.103 185 L CA 1.968 56.854 54.840 0.077 0.000 0.769 185 L CB -1.529 40.556 42.059 0.044 0.000 0.908 185 L HN 0.962 nan 8.230 nan 0.000 0.438 186 E N 0.166 120.431 120.200 0.108 0.000 2.204 186 E HA 0.186 4.536 4.350 0.000 0.000 0.194 186 E C 1.321 177.955 176.600 0.057 0.000 0.989 186 E CA 0.857 57.296 56.400 0.066 0.000 0.824 186 E CB -0.499 29.232 29.700 0.050 0.000 0.756 186 E HN 0.558 nan 8.360 nan 0.000 0.477 187 G N 0.289 109.145 108.800 0.093 0.000 3.436 187 G HA2 0.033 3.993 3.960 0.000 0.000 0.685 187 G HA3 0.033 3.993 3.960 0.000 0.000 0.685 187 G C -0.140 174.790 174.900 0.049 0.000 1.039 187 G CA -0.181 44.964 45.100 0.075 0.000 0.879 187 G HN 0.801 nan 8.290 nan 0.000 0.478 188 K N 0.506 120.942 120.400 0.059 0.000 6.958 188 K HA -0.004 4.316 4.320 0.000 0.000 0.778 188 K C -0.519 176.187 176.600 0.176 0.000 2.415 188 K CA 1.451 57.800 56.287 0.103 0.000 1.749 188 K CB -0.244 32.308 32.500 0.088 0.000 2.102 188 K HN 1.092 nan 8.250 nan 0.000 0.285 189 D N -0.087 120.391 120.400 0.130 0.000 2.764 189 D HA 0.305 4.945 4.640 0.000 0.000 0.293 189 D C -1.135 175.229 176.300 0.107 0.000 1.287 189 D CA 0.148 54.228 54.000 0.134 0.000 0.768 189 D CB 1.298 42.161 40.800 0.105 0.000 1.288 189 D HN 0.315 nan 8.370 nan 0.000 0.426 190 S N -0.508 115.263 115.700 0.119 0.000 2.672 190 S HA 0.804 5.275 4.470 0.000 0.000 0.276 190 S C -0.035 174.604 174.600 0.065 0.000 1.207 190 S CA -0.489 57.771 58.200 0.101 0.000 1.002 190 S CB 1.565 64.851 63.200 0.143 0.000 0.998 190 S HN 0.699 nan 8.310 nan 0.000 0.542 191 c N -0.023 118.622 118.600 0.075 0.000 3.316 191 c HA 0.526 5.097 4.570 0.000 0.000 0.360 191 c C -1.317 172.851 174.090 0.131 0.000 1.560 191 c CA -0.507 55.868 56.329 0.078 0.000 1.229 191 c CB 0.872 43.411 42.510 0.049 0.000 1.823 191 c HN 1.007 nan 8.230 nan 0.000 0.440 192 Q N 0.752 120.645 119.800 0.155 0.000 2.262 192 Q HA 0.408 4.748 4.340 0.000 0.000 0.298 192 Q C 0.919 177.125 176.000 0.343 0.000 1.083 192 Q CA 2.134 58.076 55.803 0.233 0.000 0.962 192 Q CB 0.124 29.008 28.738 0.243 0.000 1.104 192 Q HN 1.477 nan 8.270 nan 0.000 0.376 193 G N 2.707 111.702 108.800 0.326 0.000 2.201 193 G HA2 -0.190 3.771 3.960 0.000 0.000 0.212 193 G HA3 -0.190 3.771 3.960 0.000 0.000 0.212 193 G C 0.397 175.540 174.900 0.405 0.000 0.994 193 G CA 0.081 45.428 45.100 0.413 0.000 0.644 193 G HN 0.609 nan 8.290 nan 0.000 0.508 194 D N 0.676 121.236 120.400 0.267 0.000 2.392 194 D HA 0.223 4.863 4.640 0.000 0.000 0.206 194 D C 1.345 177.744 176.300 0.165 0.000 1.046 194 D CA 0.546 54.669 54.000 0.205 0.000 0.865 194 D CB 0.246 41.132 40.800 0.144 0.000 0.969 194 D HN 0.281 nan 8.370 nan 0.000 0.509 195 S N -0.435 115.366 115.700 0.169 0.000 2.599 195 S HA 0.222 4.693 4.470 0.000 0.000 0.303 195 S C 1.534 176.160 174.600 0.044 0.000 1.267 195 S CA 1.143 59.436 58.200 0.156 0.000 1.055 195 S CB 0.557 63.946 63.200 0.314 0.000 0.790 195 S HN 0.514 nan 8.310 nan 0.000 0.500 196 G N 2.495 111.305 108.800 0.017 0.000 2.225 196 G HA2 -0.209 3.751 3.960 0.000 0.000 0.254 196 G HA3 -0.209 3.751 3.960 0.000 0.000 0.254 196 G C 0.466 175.398 174.900 0.053 0.000 0.988 196 G CA 0.137 45.228 45.100 -0.015 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.527 197 G N 0.959 109.815 108.800 0.093 0.000 2.634 197 G HA2 0.566 4.527 3.960 0.000 0.000 0.255 197 G HA3 0.566 4.527 3.960 0.000 0.000 0.255 197 G C -1.692 173.293 174.900 0.141 0.000 1.205 197 G CA -0.138 45.032 45.100 0.117 0.000 0.884 197 G HN 0.374 nan 8.290 nan 0.000 0.549 198 P HA 0.288 nan 4.420 nan 0.000 0.277 198 P C -0.780 176.598 177.300 0.131 0.000 1.240 198 P CA -0.350 62.852 63.100 0.170 0.000 0.798 198 P CB 1.771 33.646 31.700 0.291 0.000 0.979 199 V N 3.345 123.317 119.914 0.096 0.000 2.385 199 V HA 0.160 4.280 4.120 0.000 0.000 0.277 199 V C 0.129 176.244 176.094 0.035 0.000 1.012 199 V CA -0.633 61.685 62.300 0.030 0.000 0.832 199 V CB 1.715 33.528 31.823 -0.017 0.000 1.028 199 V HN 0.261 nan 8.190 nan 0.000 0.436 200 V N 3.890 123.816 119.914 0.021 0.000 2.394 200 V HA 0.483 4.603 4.120 0.000 0.000 0.282 200 V C -0.088 175.991 176.094 -0.024 0.000 1.031 200 V CA -0.305 61.979 62.300 -0.026 0.000 0.881 200 V CB 1.515 33.307 31.823 -0.052 0.000 0.982 200 V HN 0.950 nan 8.190 nan 0.000 0.451 201 c N 3.312 121.884 118.600 -0.048 0.000 2.431 201 c HA 0.764 5.334 4.570 0.000 0.000 0.321 201 c C 1.016 175.076 174.090 -0.050 0.000 1.202 201 c CA -0.227 56.072 56.329 -0.049 0.000 1.398 201 c CB 0.290 42.753 42.510 -0.079 0.000 2.047 201 c HN 1.310 nan 8.230 nan 0.000 0.465 202 S N 1.097 116.776 115.700 -0.034 0.000 3.641 202 S HA 0.184 4.655 4.470 0.000 0.000 0.346 202 S C 1.436 176.015 174.600 -0.034 0.000 1.074 202 S CA 1.442 59.624 58.200 -0.030 0.000 1.026 202 S CB -1.644 nan 63.200 nan 0.000 0.908 202 S HN 2.928 nan 8.310 nan 0.000 0.479 203 G N -1.285 107.492 108.800 -0.037 0.000 2.155 203 G HA2 -0.246 3.714 3.960 0.000 0.000 0.257 203 G HA3 -0.246 3.714 3.960 0.000 0.000 0.257 203 G C 0.145 174.990 174.900 -0.092 0.000 0.983 203 G CA 1.210 46.277 45.100 -0.055 0.000 0.676 203 G HN 1.050 nan 8.290 nan 0.000 0.528 210 Q N 2.352 122.172 119.800 0.034 0.000 2.391 210 Q HA 0.509 4.850 4.340 0.000 0.000 0.211 210 Q C 0.604 176.767 176.000 0.272 0.000 0.908 210 Q CA 0.871 56.712 55.803 0.064 0.000 0.920 210 Q CB 1.664 30.356 28.738 -0.077 0.000 1.056 210 Q HN 0.784 nan 8.270 nan 0.000 0.523 211 G N -0.001 108.985 108.800 0.310 0.000 2.695 211 G HA2 0.666 4.626 3.960 0.000 0.000 0.290 211 G HA3 0.666 4.626 3.960 0.000 0.000 0.290 211 G C -1.430 173.608 174.900 0.230 0.000 1.410 211 G CA -0.600 44.738 45.100 0.396 0.000 0.844 211 G HN 0.018 nan 8.290 nan 0.000 0.478 212 I N 0.795 121.491 120.570 0.210 0.000 2.466 212 I HA 0.249 4.420 4.170 0.000 0.000 0.289 212 I C 0.047 176.288 176.117 0.206 0.000 1.026 212 I CA -1.020 60.383 61.300 0.172 0.000 1.078 212 I CB 2.270 40.329 38.000 0.099 0.000 1.249 212 I HN 0.152 nan 8.210 nan 0.000 0.429 213 V N 5.236 125.292 119.914 0.237 0.000 2.584 213 V HA -0.059 4.061 4.120 0.000 0.000 0.303 213 V C 0.851 176.944 176.094 -0.000 0.000 1.035 213 V CA 0.895 63.257 62.300 0.104 0.000 1.172 213 V CB 0.789 32.700 31.823 0.148 0.000 0.896 213 V HN 0.986 nan 8.190 nan 0.000 0.486 214 S N 4.994 120.577 115.700 -0.195 0.000 3.393 214 S HA 0.364 4.834 4.470 0.000 0.000 0.209 214 S C -0.052 174.614 174.600 0.110 0.000 0.897 214 S CA 0.050 58.298 58.200 0.080 0.000 0.825 214 S CB 0.555 63.815 63.200 0.099 0.000 0.898 214 S HN 0.875 nan 8.310 nan 0.000 0.615 215 W N 0.250 121.374 121.300 -0.293 0.000 2.940 215 W HA 0.682 5.342 4.660 0.000 0.000 0.394 215 W C -0.389 175.949 176.519 -0.302 0.000 1.155 215 W CA -0.479 56.702 57.345 -0.273 0.000 1.165 215 W CB 0.354 29.655 29.460 -0.265 0.000 1.492 215 W HN 0.678 nan 8.180 nan 0.000 0.593 216 G N 0.118 108.922 108.800 0.007 0.000 2.356 216 G HA2 0.396 4.356 3.960 0.000 0.000 0.294 216 G HA3 0.396 4.356 3.960 0.000 0.000 0.294 216 G C -2.031 172.983 174.900 0.191 0.000 1.423 216 G CA -0.374 44.631 45.100 -0.158 0.000 0.806 216 G HN 0.619 nan 8.290 nan 0.000 0.527 220 c N 1.030 119.663 118.600 0.055 0.000 3.114 220 c HA 0.792 5.363 4.570 0.000 0.000 0.215 220 c C -0.418 173.700 174.090 0.046 0.000 1.759 220 c CA -0.601 55.757 56.329 0.048 0.000 1.455 220 c CB -0.971 41.561 42.510 0.038 0.000 2.528 220 c HN 0.584 nan 8.230 nan 0.000 0.511 221 Q N -0.084 119.745 119.800 0.048 0.000 2.889 221 Q HA 0.301 4.641 4.340 0.000 0.000 0.262 221 Q C -0.662 175.357 176.000 0.031 0.000 0.966 221 Q CA -0.321 55.503 55.803 0.035 0.000 0.858 221 Q CB 0.766 29.524 28.738 0.034 0.000 1.845 221 Q HN 0.440 nan 8.270 nan 0.000 0.464 222 K N 1.099 121.511 120.400 0.020 0.000 2.401 222 K HA 0.352 4.673 4.320 0.000 0.000 0.278 222 K C 0.621 177.216 176.600 -0.007 0.000 1.018 222 K CA 0.562 56.858 56.287 0.016 0.000 0.981 222 K CB -0.296 32.210 32.500 0.011 0.000 0.933 222 K HN 0.653 nan 8.250 nan 0.000 0.477 223 N N -0.115 118.578 118.700 -0.011 0.000 2.778 223 N HA -0.129 4.611 4.740 0.000 0.000 0.249 223 N C -0.844 174.592 175.510 -0.123 0.000 1.069 223 N CA 1.412 54.430 53.050 -0.053 0.000 0.831 223 N CB -0.521 37.931 38.487 -0.058 0.000 1.142 223 N HN 0.710 nan 8.380 nan 0.000 0.573 224 K N 0.123 120.476 120.400 -0.079 0.000 2.753 224 K HA 0.315 4.635 4.320 0.000 0.000 0.185 224 K C -2.389 174.243 176.600 0.053 0.000 1.071 224 K CA -1.115 55.110 56.287 -0.104 0.000 0.999 224 K CB 2.169 34.648 32.500 -0.035 0.000 1.244 224 K HN 0.131 nan 8.250 nan 0.000 0.594 225 P HA 0.109 nan 4.420 nan 0.000 0.274 225 P C 0.381 177.734 177.300 0.088 0.000 1.256 225 P CA -0.212 62.949 63.100 0.102 0.000 0.795 225 P CB 0.896 32.647 31.700 0.085 0.000 1.038 226 G N -0.152 108.668 108.800 0.034 0.000 2.483 226 G HA2 0.415 4.375 3.960 0.000 0.000 0.248 226 G HA3 0.415 4.375 3.960 0.000 0.000 0.248 226 G C -0.529 174.114 174.900 -0.427 0.000 1.248 226 G CA -0.391 44.582 45.100 -0.212 0.000 0.838 226 G HN 0.339 nan 8.290 nan 0.000 0.566 227 V N 1.720 121.052 119.914 -0.970 0.000 2.483 227 V HA 0.496 4.617 4.120 0.000 0.000 0.295 227 V C -0.865 174.515 176.094 -1.190 0.000 1.035 227 V CA -0.572 61.091 62.300 -1.062 0.000 0.896 227 V CB 0.960 31.726 31.823 -1.761 0.000 0.986 227 V HN 0.631 nan 8.190 nan 0.000 0.447 228 Y N 0.480 120.368 120.300 -0.687 0.000 2.536 228 Y HA 0.485 5.035 4.550 0.001 0.000 0.347 228 Y C 0.676 176.290 175.900 -0.476 0.000 1.000 228 Y CA -0.927 56.780 58.100 -0.655 0.000 1.051 228 Y CB 1.841 39.647 38.460 -1.090 0.000 1.259 228 Y HN 0.509 nan 8.280 nan 0.000 0.468 229 T N 2.361 116.887 114.554 -0.046 0.000 2.834 229 T HA 0.082 4.432 4.350 0.000 0.000 0.298 229 T C 0.026 174.880 174.700 0.257 0.000 0.966 229 T CA -0.532 61.629 62.100 0.101 0.000 1.141 229 T CB 0.088 69.000 68.868 0.073 0.000 0.905 229 T HN 0.367 nan 8.240 nan 0.000 0.535 230 K N 4.148 124.784 120.400 0.393 0.000 2.167 230 K HA 0.166 4.486 4.320 0.000 0.000 0.275 230 K C 1.104 177.959 176.600 0.425 0.000 1.103 230 K CA -0.312 56.282 56.287 0.513 0.000 0.963 230 K CB -0.154 32.583 32.500 0.395 0.000 1.243 230 K HN 0.388 nan 8.250 nan 0.000 0.407 231 V N 3.435 123.580 119.914 0.386 0.000 2.392 231 V HA -0.367 3.754 4.120 0.000 0.000 0.249 231 V C 2.362 178.610 176.094 0.257 0.000 1.059 231 V CA 1.968 64.474 62.300 0.343 0.000 1.051 231 V CB -0.986 30.977 31.823 0.233 0.000 0.658 231 V HN 1.016 nan 8.190 nan 0.000 0.455 232 c N 0.449 119.134 118.600 0.142 0.000 2.409 232 c HA -0.119 4.452 4.570 0.000 0.000 0.284 232 c C 2.187 176.287 174.090 0.016 0.000 1.354 232 c CA 0.823 57.188 56.329 0.060 0.000 1.787 232 c CB -1.735 40.778 42.510 0.005 0.000 1.900 232 c HN 0.576 nan 8.230 nan 0.000 0.520 233 N N -0.261 118.413 118.700 -0.043 0.000 2.461 233 N HA 0.085 4.825 4.740 0.000 0.000 0.188 233 N C 0.542 175.773 175.510 -0.466 0.000 1.134 233 N CA 0.800 53.677 53.050 -0.288 0.000 0.878 233 N CB -0.295 37.894 38.487 -0.497 0.000 0.972 233 N HN 0.779 nan 8.380 nan 0.000 0.456 234 Y N -1.533 118.830 120.300 0.106 0.000 2.588 234 Y HA 0.267 4.817 4.550 0.000 0.000 0.247 234 Y C 1.719 177.761 175.900 0.238 0.000 1.157 234 Y CA -0.275 57.942 58.100 0.195 0.000 1.215 234 Y CB 0.229 38.818 38.460 0.214 0.000 1.245 234 Y HN -0.208 nan 8.280 nan 0.000 0.534 235 V N -0.674 119.380 119.914 0.233 0.000 2.332 235 V HA -0.313 3.807 4.120 0.000 0.000 0.248 235 V C 2.123 178.295 176.094 0.131 0.000 1.055 235 V CA 2.512 64.906 62.300 0.157 0.000 1.038 235 V CB -0.618 31.255 31.823 0.083 0.000 0.651 235 V HN 0.366 nan 8.190 nan 0.000 0.450 236 S N -1.586 114.196 115.700 0.136 0.000 2.355 236 S HA -0.242 4.228 4.470 0.000 0.000 0.222 236 S C 1.505 176.193 174.600 0.147 0.000 1.031 236 S CA 1.735 59.999 58.200 0.107 0.000 0.993 236 S CB -0.475 62.784 63.200 0.099 0.000 0.859 236 S HN 0.790 nan 8.310 nan 0.000 0.453 237 W N 2.360 123.700 121.300 0.067 0.000 2.338 237 W HA -0.093 4.567 4.660 0.000 0.000 0.304 237 W C 1.651 178.184 176.519 0.023 0.000 1.212 237 W CA 1.113 58.504 57.345 0.077 0.000 1.264 237 W CB -0.456 29.129 29.460 0.209 0.000 1.142 237 W HN 0.203 nan 8.180 nan 0.000 0.512 238 I N 0.741 121.371 120.570 0.101 0.000 2.142 238 I HA -0.345 3.825 4.170 0.000 0.000 0.240 238 I C 2.514 178.429 176.117 -0.337 0.000 1.078 238 I CA 1.774 62.948 61.300 -0.211 0.000 1.343 238 I CB -0.720 37.299 38.000 0.032 0.000 1.046 238 I HN -0.104 nan 8.210 nan 0.000 0.405 239 K N 0.142 120.435 120.400 -0.178 0.000 2.063 239 K HA -0.285 4.035 4.320 0.000 0.000 0.208 239 K C 2.190 178.645 176.600 -0.242 0.000 1.048 239 K CA 1.708 57.881 56.287 -0.191 0.000 0.928 239 K CB -0.214 32.230 32.500 -0.094 0.000 0.713 239 K HN 0.176 nan 8.250 nan 0.000 0.442 240 Q N 0.520 120.186 119.800 -0.223 0.000 2.083 240 Q HA -0.080 4.261 4.340 0.000 0.000 0.198 240 Q C 1.810 177.612 176.000 -0.329 0.000 0.969 240 Q CA 1.912 57.587 55.803 -0.214 0.000 0.838 240 Q CB -0.224 28.434 28.738 -0.134 0.000 0.900 240 Q HN 0.185 nan 8.270 nan 0.000 0.436 241 T N 0.701 114.932 114.554 -0.539 0.000 2.746 241 T HA -0.076 4.275 4.350 0.000 0.000 0.267 241 T C 1.725 176.029 174.700 -0.660 0.000 1.039 241 T CA 1.343 63.054 62.100 -0.648 0.000 1.142 241 T CB -0.224 67.982 68.868 -1.104 0.000 0.866 241 T HN 0.252 nan 8.240 nan 0.000 0.444 242 I N 1.239 121.302 120.570 -0.844 0.000 2.226 242 I HA -0.189 3.981 4.170 0.000 0.000 0.245 242 I C 2.831 178.645 176.117 -0.504 0.000 1.100 242 I CA 1.159 61.768 61.300 -1.153 0.000 1.374 242 I CB -0.380 36.984 38.000 -1.061 0.000 1.057 242 I HN 0.203 nan 8.210 nan 0.000 0.413 243 A N 0.099 122.723 122.820 -0.327 0.000 2.014 243 A HA -0.112 4.208 4.320 0.000 0.000 0.218 243 A C 1.984 179.516 177.584 -0.087 0.000 1.163 243 A CA 1.568 53.513 52.037 -0.153 0.000 0.652 243 A CB -0.414 18.508 19.000 -0.129 0.000 0.808 243 A HN 0.498 nan 8.150 nan 0.000 0.449 244 S N -0.591 115.042 115.700 -0.112 0.000 2.537 244 S HA 0.359 4.830 4.470 0.000 0.000 0.246 244 S C 0.046 174.643 174.600 -0.004 0.000 1.036 244 S CA -0.785 57.384 58.200 -0.052 0.000 1.041 244 S CB -0.239 62.923 63.200 -0.065 0.000 0.799 244 S HN 0.458 nan 8.310 nan 0.000 0.456 245 N N 0.000 118.735 118.700 0.059 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.157 53.050 0.178 0.000 0.885 245 N CB 0.000 38.653 38.487 0.277 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667