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 3bte_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 0.000 176.113 176.117 -0.006 0.000 1.063 16 I CA 0.000 61.300 61.300 -0.000 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.056 0.000 1.214 17 V N 4.351 124.273 119.914 0.013 0.000 2.439 17 V HA 0.682 4.802 4.120 0.000 0.000 0.282 17 V C 1.199 177.305 176.094 0.019 0.000 1.039 17 V CA 0.630 62.935 62.300 0.008 0.000 0.913 17 V CB 1.376 33.208 31.823 0.015 0.000 0.983 17 V HN 1.120 nan 8.190 nan 0.000 0.460 18 G N 3.522 112.327 108.800 0.009 0.000 2.153 18 G HA2 -0.157 3.803 3.960 0.000 0.000 0.252 18 G HA3 -0.157 3.803 3.960 0.000 0.000 0.252 18 G C 0.484 175.407 174.900 0.038 0.000 0.994 18 G CA 0.266 45.374 45.100 0.013 0.000 0.698 18 G HN 1.292 nan 8.290 nan 0.000 0.521 19 G N -0.748 108.069 108.800 0.029 0.000 2.641 19 G HA2 0.867 4.827 3.960 0.000 0.000 0.239 19 G HA3 0.867 4.827 3.960 0.000 0.000 0.239 19 G C -0.349 174.610 174.900 0.099 0.000 1.402 19 G CA -0.428 44.694 45.100 0.037 0.000 1.046 19 G HN 1.331 nan 8.290 nan 0.000 0.565 20 Y N -3.271 117.015 120.300 -0.023 0.000 2.588 20 Y HA 0.658 5.208 4.550 0.000 0.000 0.343 20 Y C -0.184 175.695 175.900 -0.035 0.000 1.065 20 Y CA -1.348 56.737 58.100 -0.024 0.000 1.038 20 Y CB 0.650 39.098 38.460 -0.020 0.000 1.297 20 Y HN 0.419 nan 8.280 nan 0.000 0.467 21 T N 1.746 116.350 114.554 0.083 0.000 2.817 21 T HA 0.058 4.408 4.350 0.000 0.000 0.295 21 T C 0.850 175.567 174.700 0.030 0.000 0.958 21 T CA -0.205 61.894 62.100 -0.002 0.000 1.157 21 T CB 0.209 69.103 68.868 0.044 0.000 0.898 21 T HN 0.918 nan 8.240 nan 0.000 0.536 22 c N 2.657 121.178 118.600 -0.131 0.000 2.429 22 c HA 0.328 4.898 4.570 0.000 0.000 0.277 22 c C 1.702 175.810 174.090 0.029 0.000 1.262 22 c CA 0.409 56.692 56.329 -0.076 0.000 1.733 22 c CB -1.658 40.741 42.510 -0.185 0.000 2.010 22 c HN 1.251 nan 8.230 nan 0.000 0.483 23 G N -0.647 108.156 108.800 0.004 0.000 2.885 23 G HA2 0.430 4.390 3.960 0.000 0.000 0.685 23 G HA3 0.430 4.390 3.960 0.000 0.000 0.685 23 G C -0.413 174.491 174.900 0.005 0.000 1.216 23 G CA -0.486 44.627 45.100 0.022 0.000 0.790 23 G HN 1.127 nan 8.290 nan 0.000 0.631 24 A N 2.474 125.306 122.820 0.020 0.000 2.583 24 A HA 0.389 4.709 4.320 0.000 0.000 0.249 24 A C 1.524 179.116 177.584 0.013 0.000 1.035 24 A CA 1.268 53.321 52.037 0.026 0.000 0.777 24 A CB -0.228 18.792 19.000 0.034 0.000 0.942 24 A HN 2.073 nan 8.150 nan 0.000 0.516 25 N N 1.173 119.878 118.700 0.009 0.000 2.708 25 N HA -0.206 4.534 4.740 0.000 0.000 0.249 25 N C 0.890 176.382 175.510 -0.030 0.000 1.097 25 N CA 1.603 54.648 53.050 -0.008 0.000 0.710 25 N CB -1.750 36.745 38.487 0.013 0.000 1.032 25 N HN 1.097 nan 8.380 nan 0.000 0.551 26 T N -4.413 110.114 114.554 -0.046 0.000 3.100 26 T HA 0.216 4.566 4.350 0.000 0.000 0.253 26 T C 0.805 175.452 174.700 -0.088 0.000 1.118 26 T CA 0.297 62.375 62.100 -0.037 0.000 1.058 26 T CB 0.492 69.355 68.868 -0.009 0.000 0.953 26 T HN 0.030 nan 8.240 nan 0.000 0.515 27 V N 2.936 122.732 119.914 -0.198 0.000 2.320 27 V HA 0.305 4.425 4.120 0.000 0.000 0.257 27 V C -1.940 173.843 176.094 -0.518 0.000 0.996 27 V CA -1.601 60.427 62.300 -0.454 0.000 0.928 27 V CB 1.148 32.683 31.823 -0.480 0.000 1.169 27 V HN 0.126 nan 8.190 nan 0.000 0.475 28 P HA -0.159 nan 4.420 nan 0.000 0.221 28 P C 1.113 178.356 177.300 -0.094 0.000 1.145 28 P CA 1.362 64.388 63.100 -0.124 0.000 0.795 28 P CB -0.036 31.673 31.700 0.016 0.000 0.775 29 Y N -1.874 118.452 120.300 0.043 0.000 2.482 29 Y HA 0.303 4.853 4.550 0.000 0.000 0.270 29 Y C 1.046 176.983 175.900 0.063 0.000 1.152 29 Y CA -0.908 57.223 58.100 0.052 0.000 1.292 29 Y CB -1.324 37.163 38.460 0.044 0.000 1.070 29 Y HN -0.154 nan 8.280 nan 0.000 0.528 30 Q N 2.803 122.453 119.800 -0.251 0.000 2.297 30 Q HA 0.406 4.746 4.340 0.000 0.000 0.267 30 Q C -0.459 175.616 176.000 0.126 0.000 1.006 30 Q CA -0.361 55.404 55.803 -0.062 0.000 0.896 30 Q CB 1.172 29.760 28.738 -0.249 0.000 1.186 30 Q HN 0.359 nan 8.270 nan 0.000 0.392 31 V N 0.927 120.961 119.914 0.201 0.000 3.001 31 V HA 0.843 4.963 4.120 0.000 0.000 0.314 31 V C -0.755 175.507 176.094 0.280 0.000 1.099 31 V CA -0.700 61.727 62.300 0.213 0.000 0.989 31 V CB 2.091 33.983 31.823 0.115 0.000 1.040 31 V HN 0.732 nan 8.190 nan 0.000 0.434 32 S N 2.932 118.708 115.700 0.126 0.000 2.454 32 S HA 0.699 5.169 4.470 0.000 0.000 0.306 32 S C -0.682 173.816 174.600 -0.169 0.000 1.100 32 S CA -0.763 57.450 58.200 0.021 0.000 1.087 32 S CB 0.694 63.739 63.200 -0.258 0.000 1.019 32 S HN 0.801 nan 8.310 nan 0.000 0.480 33 L N 5.364 126.361 121.223 -0.376 0.000 2.265 33 L HA 0.494 4.835 4.340 0.000 0.000 0.288 33 L C 0.626 177.140 176.870 -0.593 0.000 1.058 33 L CA -0.611 53.900 54.840 -0.547 0.000 0.809 33 L CB 0.863 42.396 42.059 -0.878 0.000 1.179 33 L HN 0.682 nan 8.230 nan 0.000 0.429 38 G N 1.108 109.751 108.800 -0.262 0.000 2.195 38 G HA2 -0.135 3.826 3.960 0.000 0.000 0.224 38 G HA3 -0.135 3.826 3.960 0.000 0.000 0.224 38 G C -0.265 174.654 174.900 0.030 0.000 0.990 38 G CA 0.604 45.648 45.100 -0.093 0.000 0.639 38 G HN 1.804 nan 8.290 nan 0.000 0.514 39 Y N -2.674 117.602 120.300 -0.041 0.000 2.687 39 Y HA 0.655 5.205 4.550 0.000 0.000 0.338 39 Y C -0.493 175.419 175.900 0.020 0.000 1.189 39 Y CA -1.260 56.821 58.100 -0.032 0.000 1.097 39 Y CB 0.090 38.527 38.460 -0.037 0.000 1.342 39 Y HN 0.468 nan 8.280 nan 0.000 0.461 40 H N 2.808 121.888 119.070 0.017 0.000 2.929 40 H HA 0.294 4.850 4.556 0.000 0.000 0.317 40 H C -0.011 175.385 175.328 0.113 0.000 1.031 40 H CA 0.593 56.593 56.048 -0.080 0.000 1.466 40 H CB 0.507 30.171 29.762 -0.164 0.000 1.482 40 H HN 0.663 nan 8.280 nan 0.000 0.561 41 F N 1.295 120.877 119.950 -0.614 0.000 2.789 41 F HA 0.442 4.970 4.527 0.000 0.000 0.320 41 F C -0.468 175.119 175.800 -0.355 0.000 1.079 41 F CA -0.657 57.152 58.000 -0.319 0.000 1.205 41 F CB 0.106 38.983 39.000 -0.204 0.000 1.046 41 F HN 0.458 nan 8.300 nan 0.000 0.586 42 c N 0.462 118.341 118.600 -1.201 0.000 3.312 42 c HA 0.741 5.311 4.570 0.000 0.000 0.332 42 c C 0.615 174.425 174.090 -0.466 0.000 1.340 42 c CA -0.562 55.377 56.329 -0.649 0.000 1.265 42 c CB 1.145 43.285 42.510 -0.617 0.000 1.563 42 c HN 0.694 nan 8.230 nan 0.000 0.471 43 G N -0.159 108.604 108.800 -0.063 0.000 2.642 43 G HA2 0.857 4.818 3.960 0.000 0.000 0.291 43 G HA3 0.857 4.818 3.960 0.000 0.000 0.291 43 G C -0.277 174.635 174.900 0.020 0.000 1.345 43 G CA 0.120 45.292 45.100 0.120 0.000 1.043 43 G HN 1.543 nan 8.290 nan 0.000 0.528 44 G N -2.011 106.842 108.800 0.089 0.000 2.451 44 G HA2 0.510 4.470 3.960 0.000 0.000 0.292 44 G HA3 0.510 4.470 3.960 0.000 0.000 0.292 44 G C -1.390 173.591 174.900 0.135 0.000 1.427 44 G CA -0.284 44.862 45.100 0.077 0.000 0.792 44 G HN 0.901 nan 8.290 nan 0.000 0.498 45 S N -0.663 115.125 115.700 0.146 0.000 2.521 45 S HA 0.555 5.025 4.470 0.000 0.000 0.295 45 S C -0.766 173.939 174.600 0.176 0.000 1.098 45 S CA -0.524 57.798 58.200 0.203 0.000 0.999 45 S CB 1.760 65.073 63.200 0.187 0.000 1.034 45 S HN 0.783 nan 8.310 nan 0.000 0.483 46 L N 4.636 125.981 121.223 0.202 0.000 2.315 46 L HA 0.458 4.798 4.340 0.000 0.000 0.283 46 L C 0.399 177.360 176.870 0.153 0.000 1.089 46 L CA 0.221 55.162 54.840 0.170 0.000 0.833 46 L CB 0.046 42.204 42.059 0.164 0.000 1.170 46 L HN 0.804 nan 8.230 nan 0.000 0.442 47 I N 1.517 122.171 120.570 0.141 0.000 4.082 47 I HA 0.433 4.603 4.170 0.000 0.000 0.337 47 I C 0.225 176.405 176.117 0.104 0.000 1.352 47 I CA -0.170 61.189 61.300 0.100 0.000 1.097 47 I CB -0.052 37.994 38.000 0.076 0.000 1.048 47 I HN 0.599 nan 8.210 nan 0.000 0.393 48 N N 0.854 119.644 118.700 0.150 0.000 2.859 48 N HA 0.052 4.792 4.740 0.000 0.000 0.250 48 N C 0.482 176.084 175.510 0.155 0.000 1.341 48 N CA 0.487 53.633 53.050 0.159 0.000 0.881 48 N CB 1.903 40.533 38.487 0.238 0.000 1.516 48 N HN 0.026 nan 8.380 nan 0.000 0.503 49 S N 0.845 116.619 115.700 0.123 0.000 2.442 49 S HA -0.126 4.344 4.470 0.000 0.000 0.236 49 S C 1.086 175.725 174.600 0.064 0.000 1.007 49 S CA 1.182 59.434 58.200 0.086 0.000 0.965 49 S CB -0.028 63.212 63.200 0.065 0.000 0.773 49 S HN 0.666 nan 8.310 nan 0.000 0.504 50 Q N -1.145 118.709 119.800 0.090 0.000 2.164 50 Q HA 0.286 4.626 4.340 0.000 0.000 0.226 50 Q C -1.326 174.523 176.000 -0.251 0.000 0.813 50 Q CA -0.321 55.437 55.803 -0.075 0.000 0.978 50 Q CB 0.706 29.375 28.738 -0.115 0.000 1.149 50 Q HN 0.625 nan 8.270 nan 0.000 0.489 51 W N -0.126 121.180 121.300 0.010 0.000 2.819 51 W HA 0.571 5.231 4.660 0.000 0.000 0.337 51 W C -0.809 175.723 176.519 0.021 0.000 1.077 51 W CA -0.621 56.728 57.345 0.006 0.000 1.226 51 W CB 1.484 30.938 29.460 -0.011 0.000 1.419 51 W HN -0.362 nan 8.180 nan 0.000 0.502 52 V N 3.108 123.190 119.914 0.280 0.000 2.735 52 V HA 0.558 4.679 4.120 0.000 0.000 0.310 52 V C -0.738 175.472 176.094 0.194 0.000 1.061 52 V CA -1.112 61.298 62.300 0.185 0.000 0.913 52 V CB 1.945 33.829 31.823 0.102 0.000 1.005 52 V HN 0.287 nan 8.190 nan 0.000 0.428 53 V N 3.242 123.248 119.914 0.153 0.000 2.483 53 V HA 0.815 4.935 4.120 0.000 0.000 0.295 53 V C 0.121 176.271 176.094 0.094 0.000 1.035 53 V CA 0.171 62.552 62.300 0.135 0.000 0.896 53 V CB 1.831 33.728 31.823 0.124 0.000 0.986 53 V HN 0.997 nan 8.190 nan 0.000 0.447 54 S N 2.769 118.508 115.700 0.066 0.000 2.843 54 S HA 0.854 5.324 4.470 0.000 0.000 0.301 54 S C -0.713 173.861 174.600 -0.043 0.000 1.206 54 S CA 0.127 58.331 58.200 0.007 0.000 0.875 54 S CB 1.553 64.737 63.200 -0.026 0.000 1.248 54 S HN 1.162 nan 8.310 nan 0.000 0.555 55 A N 0.598 123.335 122.820 -0.138 0.000 2.316 55 A HA 0.754 5.074 4.320 0.000 0.000 0.284 55 A C 1.230 178.633 177.584 -0.302 0.000 1.115 55 A CA 0.198 52.086 52.037 -0.249 0.000 0.812 55 A CB 0.309 19.031 19.000 -0.465 0.000 1.064 55 A HN 1.414 nan 8.150 nan 0.000 0.489 56 A N 0.897 123.492 122.820 -0.375 0.000 1.972 56 A HA -0.137 4.183 4.320 0.000 0.000 0.219 56 A C 1.711 179.029 177.584 -0.443 0.000 1.169 56 A CA 1.704 53.422 52.037 -0.532 0.000 0.635 56 A CB -0.974 17.329 19.000 -1.161 0.000 0.810 56 A HN 1.060 nan 8.150 nan 0.000 0.446 57 H N -2.262 116.637 119.070 -0.284 0.000 2.559 57 H HA 0.013 4.569 4.556 0.000 0.000 0.273 57 H C 1.190 176.563 175.328 0.075 0.000 1.000 57 H CA 1.117 57.148 56.048 -0.027 0.000 1.195 57 H CB -0.656 29.155 29.762 0.081 0.000 1.368 57 H HN 0.395 nan 8.280 nan 0.000 0.592 58 c N 1.073 119.557 118.600 -0.194 0.000 2.673 58 c HA 0.089 4.659 4.570 0.000 0.000 0.274 58 c C 0.814 175.005 174.090 0.168 0.000 1.276 58 c CA -0.678 55.679 56.329 0.045 0.000 1.701 58 c CB -2.304 40.156 42.510 -0.082 0.000 1.836 58 c HN 0.555 nan 8.230 nan 0.000 0.596 59 Y N 2.801 123.107 120.300 0.009 0.000 2.620 59 Y HA 0.299 4.849 4.550 0.000 0.000 0.330 59 Y C 0.338 176.239 175.900 0.001 0.000 1.186 59 Y CA 1.039 59.148 58.100 0.015 0.000 1.467 59 Y CB 0.028 38.481 38.460 -0.011 0.000 1.262 59 Y HN 0.234 nan 8.280 nan 0.000 0.550 60 K N 3.374 123.178 120.400 -0.993 0.000 2.568 60 K HA 0.353 4.673 4.320 0.000 0.000 0.273 60 K C -1.218 174.919 176.600 -0.772 0.000 0.951 60 K CA -0.768 55.049 56.287 -0.784 0.000 0.854 60 K CB 1.499 33.617 32.500 -0.637 0.000 1.424 60 K HN 0.705 nan 8.250 nan 0.000 0.427 61 S N 0.279 115.677 115.700 -0.503 0.000 2.632 61 S HA 0.550 5.020 4.470 0.000 0.000 0.271 61 S C 0.750 175.211 174.600 -0.230 0.000 1.260 61 S CA 0.381 58.404 58.200 -0.295 0.000 1.010 61 S CB 1.252 64.359 63.200 -0.154 0.000 0.965 61 S HN 1.079 nan 8.310 nan 0.000 0.534 62 G N 1.142 109.850 108.800 -0.153 0.000 2.225 62 G HA2 -0.212 3.748 3.960 0.000 0.000 0.264 62 G HA3 -0.212 3.748 3.960 0.000 0.000 0.264 62 G C -0.112 174.711 174.900 -0.127 0.000 1.060 62 G CA 0.081 45.104 45.100 -0.128 0.000 0.833 62 G HN 0.834 nan 8.290 nan 0.000 0.498 63 I N 0.253 120.759 120.570 -0.107 0.000 2.496 63 I HA 0.242 4.412 4.170 0.000 0.000 0.285 63 I C 0.731 176.810 176.117 -0.063 0.000 1.080 63 I CA 0.058 61.327 61.300 -0.051 0.000 1.404 63 I CB 1.345 39.338 38.000 -0.011 0.000 1.403 63 I HN 0.329 nan 8.210 nan 0.000 0.539 64 Q N 6.127 125.879 119.800 -0.080 0.000 2.322 64 Q HA 0.463 4.803 4.340 0.000 0.000 0.265 64 Q C -1.569 174.354 176.000 -0.128 0.000 0.985 64 Q CA -0.719 55.022 55.803 -0.103 0.000 0.849 64 Q CB 2.031 30.683 28.738 -0.143 0.000 1.274 64 Q HN 0.489 nan 8.270 nan 0.000 0.449 65 V N 4.825 124.686 119.914 -0.089 0.000 2.439 65 V HA 0.438 4.559 4.120 0.000 0.000 0.282 65 V C -0.133 175.926 176.094 -0.057 0.000 1.039 65 V CA -0.444 61.809 62.300 -0.078 0.000 0.913 65 V CB 1.276 33.077 31.823 -0.036 0.000 0.983 65 V HN 0.744 nan 8.190 nan 0.000 0.460 66 R N 4.921 125.367 120.500 -0.090 0.000 2.310 66 R HA 0.654 4.994 4.340 0.000 0.000 0.324 66 R C -1.280 175.064 176.300 0.072 0.000 0.955 66 R CA -0.607 55.478 56.100 -0.025 0.000 0.830 66 R CB 1.341 31.478 30.300 -0.271 0.000 1.154 66 R HN 0.486 nan 8.270 nan 0.000 0.458 70 E N 0.394 120.697 120.200 0.172 0.000 2.313 70 E HA 0.402 4.752 4.350 0.000 0.000 0.272 70 E C 0.115 176.905 176.600 0.316 0.000 1.038 70 E CA -0.164 56.351 56.400 0.190 0.000 0.863 70 E CB 2.585 32.327 29.700 0.070 0.000 1.060 70 E HN 0.229 nan 8.360 nan 0.000 0.402 71 D N 0.780 121.335 120.400 0.258 0.000 3.163 71 D HA -0.070 4.570 4.640 0.000 0.000 0.228 71 D C -0.136 176.367 176.300 0.337 0.000 1.521 71 D CA -0.109 54.067 54.000 0.293 0.000 1.334 71 D CB 0.260 41.149 40.800 0.147 0.000 1.126 71 D HN 0.231 nan 8.370 nan 0.000 0.304 72 N N 1.251 120.051 118.700 0.168 0.000 2.415 72 N HA 0.090 4.830 4.740 0.000 0.000 0.246 72 N C 1.140 176.646 175.510 -0.006 0.000 1.078 72 N CA -0.094 53.020 53.050 0.107 0.000 0.942 72 N CB 0.523 39.052 38.487 0.070 0.000 1.140 72 N HN 0.448 nan 8.380 nan 0.000 0.501 73 I N 0.235 120.705 120.570 -0.167 0.000 3.176 73 I HA 0.007 4.177 4.170 0.000 0.000 0.275 73 I C 0.583 176.595 176.117 -0.176 0.000 1.298 73 I CA 0.522 61.613 61.300 -0.348 0.000 1.445 73 I CB -0.100 37.444 38.000 -0.759 0.000 1.075 73 I HN 0.206 nan 8.210 nan 0.000 0.482 74 N N 1.243 119.894 118.700 -0.081 0.000 2.282 74 N HA 0.134 4.875 4.740 0.000 0.000 0.185 74 N C 0.368 175.878 175.510 0.000 0.000 1.099 74 N CA 0.634 53.663 53.050 -0.035 0.000 0.878 74 N CB 1.492 39.970 38.487 -0.014 0.000 0.993 74 N HN 0.431 nan 8.380 nan 0.000 0.481 75 V N -1.583 118.339 119.914 0.013 0.000 2.789 75 V HA 0.519 4.640 4.120 0.000 0.000 0.311 75 V C -0.169 175.951 176.094 0.043 0.000 1.073 75 V CA -0.896 61.421 62.300 0.029 0.000 0.921 75 V CB 2.183 34.021 31.823 0.025 0.000 1.009 75 V HN -0.268 nan 8.190 nan 0.000 0.426 76 V N 4.969 124.910 119.914 0.045 0.000 2.439 76 V HA 0.288 4.408 4.120 0.000 0.000 0.271 76 V C 1.082 177.182 176.094 0.011 0.000 1.040 76 V CA 0.291 62.611 62.300 0.035 0.000 1.002 76 V CB 0.427 32.254 31.823 0.008 0.000 1.000 76 V HN 1.087 nan 8.190 nan 0.000 0.477 77 E N 3.566 123.773 120.200 0.012 0.000 2.476 77 E HA 0.277 4.628 4.350 0.000 0.000 0.199 77 E C 1.605 178.200 176.600 -0.008 0.000 1.021 77 E CA 0.610 57.015 56.400 0.009 0.000 0.907 77 E CB 0.787 30.502 29.700 0.025 0.000 0.974 77 E HN 1.048 nan 8.360 nan 0.000 0.489 78 G N 0.598 109.380 108.800 -0.031 0.000 2.254 78 G HA2 -0.371 3.590 3.960 0.000 0.000 0.225 78 G HA3 -0.371 3.590 3.960 0.000 0.000 0.225 78 G C 0.852 175.726 174.900 -0.043 0.000 1.003 78 G CA 0.289 45.362 45.100 -0.044 0.000 0.622 78 G HN 0.416 nan 8.290 nan 0.000 0.507 79 N N 0.618 119.305 118.700 -0.021 0.000 2.280 79 N HA 0.499 5.240 4.740 0.000 0.000 0.192 79 N C 0.663 176.167 175.510 -0.010 0.000 1.109 79 N CA 1.259 54.303 53.050 -0.010 0.000 0.855 79 N CB -0.050 38.444 38.487 0.013 0.000 0.974 79 N HN 0.683 nan 8.380 nan 0.000 0.482 80 E N -0.099 120.077 120.200 -0.040 0.000 2.371 80 E HA 0.419 4.769 4.350 0.000 0.000 0.257 80 E C -0.451 176.085 176.600 -0.107 0.000 1.134 80 E CA 0.031 56.411 56.400 -0.034 0.000 0.919 80 E CB 0.718 30.386 29.700 -0.054 0.000 1.025 80 E HN 0.497 nan 8.360 nan 0.000 0.438 81 Q N 1.132 120.934 119.800 0.002 0.000 2.275 81 Q HA 0.319 4.659 4.340 0.000 0.000 0.258 81 Q C -1.259 174.886 176.000 0.243 0.000 0.960 81 Q CA -0.137 55.671 55.803 0.008 0.000 0.801 81 Q CB 1.379 30.137 28.738 0.033 0.000 1.302 81 Q HN 0.474 nan 8.270 nan 0.000 0.433 82 F N 4.073 124.006 119.950 -0.028 0.000 2.385 82 F HA 0.559 5.087 4.527 0.000 0.000 0.360 82 F C 0.163 175.941 175.800 -0.037 0.000 1.122 82 F CA -0.900 57.078 58.000 -0.037 0.000 1.090 82 F CB 0.976 39.952 39.000 -0.040 0.000 1.150 82 F HN 0.280 nan 8.300 nan 0.000 0.472 83 I N 2.386 123.037 120.570 0.134 0.000 2.533 83 I HA 0.210 4.380 4.170 0.000 0.000 0.290 83 I C -0.320 175.798 176.117 0.000 0.000 1.056 83 I CA -0.591 60.738 61.300 0.048 0.000 1.057 83 I CB 2.191 40.202 38.000 0.018 0.000 1.240 83 I HN 0.415 nan 8.210 nan 0.000 0.423 84 S N 3.533 119.225 115.700 -0.014 0.000 2.585 84 S HA 0.517 4.987 4.470 0.000 0.000 0.273 84 S C 0.270 174.833 174.600 -0.061 0.000 1.339 84 S CA -0.676 57.501 58.200 -0.039 0.000 1.028 84 S CB 1.296 64.475 63.200 -0.035 0.000 0.906 84 S HN 0.697 nan 8.310 nan 0.000 0.528 85 A N 1.528 124.307 122.820 -0.068 0.000 2.354 85 A HA 0.487 4.808 4.320 0.000 0.000 0.269 85 A C 1.136 178.669 177.584 -0.085 0.000 1.109 85 A CA -0.355 51.630 52.037 -0.087 0.000 0.800 85 A CB 0.269 19.230 19.000 -0.065 0.000 1.045 85 A HN 0.880 nan 8.150 nan 0.000 0.489 86 S N 1.345 116.973 115.700 -0.119 0.000 2.497 86 S HA 0.239 4.709 4.470 0.000 0.000 0.221 86 S C 0.541 175.099 174.600 -0.071 0.000 1.037 86 S CA 0.272 58.415 58.200 -0.095 0.000 0.920 86 S CB 0.037 63.167 63.200 -0.117 0.000 0.800 86 S HN 0.663 nan 8.310 nan 0.000 0.505 87 K N 0.525 120.868 120.400 -0.094 0.000 2.502 87 K HA 0.624 4.944 4.320 0.000 0.000 0.257 87 K C -1.628 174.989 176.600 0.028 0.000 0.938 87 K CA -0.427 55.848 56.287 -0.020 0.000 0.819 87 K CB 2.337 34.825 32.500 -0.021 0.000 1.333 87 K HN -0.014 nan 8.250 nan 0.000 0.434 88 S N 2.096 117.873 115.700 0.128 0.000 2.774 88 S HA 0.443 4.913 4.470 0.000 0.000 0.297 88 S C -0.686 174.036 174.600 0.204 0.000 1.143 88 S CA -0.636 57.688 58.200 0.206 0.000 1.090 88 S CB 0.316 63.717 63.200 0.334 0.000 1.019 88 S HN 0.389 nan 8.310 nan 0.000 0.482 89 I N 3.346 124.047 120.570 0.218 0.000 2.330 89 I HA 0.337 4.507 4.170 0.000 0.000 0.286 89 I C -0.220 176.040 176.117 0.238 0.000 1.025 89 I CA -0.649 60.772 61.300 0.202 0.000 1.197 89 I CB 1.197 39.326 38.000 0.216 0.000 1.358 89 I HN 0.232 nan 8.210 nan 0.000 0.467 90 V N 5.603 125.592 119.914 0.126 0.000 2.607 90 V HA 0.099 4.219 4.120 0.000 0.000 0.289 90 V C 0.680 176.857 176.094 0.139 0.000 1.053 90 V CA -0.562 61.785 62.300 0.080 0.000 0.996 90 V CB 1.106 32.883 31.823 -0.076 0.000 0.995 90 V HN 0.602 nan 8.190 nan 0.000 0.476 91 H N 7.722 126.767 119.070 -0.040 0.000 3.125 91 H HA 0.012 4.568 4.556 0.000 0.000 0.310 91 H C -1.371 173.911 175.328 -0.076 0.000 0.980 91 H CA -0.901 54.984 56.048 -0.271 0.000 1.422 91 H CB 1.511 30.945 29.762 -0.547 0.000 1.432 91 H HN 0.427 nan 8.280 nan 0.000 0.577 92 P HA -0.111 nan 4.420 nan 0.000 0.218 92 P C 0.623 177.948 177.300 0.043 0.000 1.146 92 P CA 0.968 64.018 63.100 -0.082 0.000 0.813 92 P CB 0.385 32.017 31.700 -0.113 0.000 0.778 93 S N -1.811 114.022 115.700 0.222 0.000 2.582 93 S HA 0.095 4.565 4.470 0.000 0.000 0.234 93 S C 0.257 174.962 174.600 0.174 0.000 0.961 93 S CA -0.665 57.660 58.200 0.207 0.000 0.953 93 S CB -0.936 62.388 63.200 0.207 0.000 0.800 93 S HN 0.212 nan 8.310 nan 0.000 0.471 94 Y N 3.250 123.594 120.300 0.074 0.000 2.610 94 Y HA 0.174 4.724 4.550 0.000 0.000 0.332 94 Y C 0.232 176.127 175.900 -0.009 0.000 1.201 94 Y CA 0.062 58.163 58.100 0.002 0.000 1.465 94 Y CB 0.355 38.816 38.460 0.002 0.000 1.283 94 Y HN 0.078 nan 8.280 nan 0.000 0.563 95 N N 3.709 121.964 118.700 -0.740 0.000 2.479 95 N HA 0.049 4.789 4.740 0.000 0.000 0.261 95 N C 0.162 175.091 175.510 -0.968 0.000 0.979 95 N CA 0.156 52.824 53.050 -0.636 0.000 0.930 95 N CB 1.605 39.904 38.487 -0.313 0.000 1.172 95 N HN 0.845 nan 8.380 nan 0.000 0.499 96 S N 1.888 117.087 115.700 -0.834 0.000 2.474 96 S HA -0.110 4.361 4.470 0.000 0.000 0.235 96 S C 1.348 175.771 174.600 -0.294 0.000 0.997 96 S CA 0.683 58.567 58.200 -0.527 0.000 0.949 96 S CB -0.138 62.955 63.200 -0.179 0.000 0.766 96 S HN 0.498 nan 8.310 nan 0.000 0.517 97 N N 1.731 120.264 118.700 -0.278 0.000 2.258 97 N HA -0.003 4.737 4.740 0.000 0.000 0.183 97 N C 2.164 177.526 175.510 -0.247 0.000 1.029 97 N CA 1.366 54.288 53.050 -0.214 0.000 0.857 97 N CB -0.942 37.448 38.487 -0.161 0.000 1.008 97 N HN 0.923 nan 8.380 nan 0.000 0.433 98 T N -0.892 113.515 114.554 -0.244 0.000 3.081 98 T HA 0.208 4.558 4.350 0.000 0.000 0.255 98 T C 1.050 175.587 174.700 -0.271 0.000 1.113 98 T CA 0.320 62.279 62.100 -0.234 0.000 1.082 98 T CB -0.498 68.278 68.868 -0.153 0.000 0.939 98 T HN 0.354 nan 8.240 nan 0.000 0.506 99 L N -0.134 120.927 121.223 -0.270 0.000 4.759 99 L HA -0.185 4.155 4.340 0.000 0.000 0.419 99 L C 0.390 177.268 176.870 0.014 0.000 1.093 99 L CA 0.305 55.059 54.840 -0.142 0.000 1.037 99 L CB -2.703 39.161 42.059 -0.325 0.000 2.095 99 L HN 0.556 nan 8.230 nan 0.000 0.739 100 N N 1.665 120.336 118.700 -0.049 0.000 2.513 100 N HA 0.067 4.807 4.740 0.000 0.000 0.268 100 N C 0.526 176.076 175.510 0.067 0.000 1.180 100 N CA 0.200 53.264 53.050 0.023 0.000 0.948 100 N CB 0.340 38.817 38.487 -0.017 0.000 1.083 100 N HN 0.295 nan 8.380 nan 0.000 0.455 101 N N 1.733 120.475 118.700 0.069 0.000 2.783 101 N HA -0.187 4.553 4.740 0.000 0.000 0.247 101 N C -1.269 174.239 175.510 -0.004 0.000 1.089 101 N CA 0.542 53.538 53.050 -0.091 0.000 0.690 101 N CB -1.141 37.209 38.487 -0.230 0.000 0.991 101 N HN 0.676 nan 8.380 nan 0.000 0.552 102 D N 1.365 121.812 120.400 0.078 0.000 2.608 102 D HA 0.398 5.038 4.640 0.000 0.000 0.224 102 D C 0.045 176.249 176.300 -0.160 0.000 1.123 102 D CA 0.082 54.105 54.000 0.039 0.000 1.030 102 D CB -0.258 40.678 40.800 0.226 0.000 1.093 102 D HN 0.507 nan 8.370 nan 0.000 0.497 103 I N 1.859 122.268 120.570 -0.269 0.000 2.752 103 I HA 0.452 4.622 4.170 0.000 0.000 0.295 103 I C -1.744 174.328 176.117 -0.076 0.000 1.219 103 I CA -0.913 60.254 61.300 -0.222 0.000 1.030 103 I CB 1.810 39.548 38.000 -0.437 0.000 1.259 103 I HN 0.155 nan 8.210 nan 0.000 0.423 104 M N 7.516 127.147 119.600 0.050 0.000 2.470 104 M HA 0.542 5.023 4.480 0.000 0.000 0.285 104 M C -2.349 174.085 176.300 0.223 0.000 1.213 104 M CA -0.629 54.769 55.300 0.163 0.000 0.901 104 M CB 2.331 34.973 32.600 0.069 0.000 1.718 104 M HN 0.529 nan 8.290 nan 0.000 0.469 105 L N 4.565 125.958 121.223 0.283 0.000 2.329 105 L HA 0.642 4.982 4.340 0.000 0.000 0.279 105 L C -1.141 175.927 176.870 0.329 0.000 1.014 105 L CA -0.698 54.321 54.840 0.299 0.000 0.814 105 L CB 2.111 44.301 42.059 0.218 0.000 1.257 105 L HN 0.674 nan 8.230 nan 0.000 0.424 106 I N 3.221 123.964 120.570 0.288 0.000 2.418 106 I HA 0.320 4.491 4.170 0.000 0.000 0.287 106 I C -0.264 175.778 176.117 -0.125 0.000 1.008 106 I CA -0.578 60.782 61.300 0.101 0.000 1.104 106 I CB 1.953 39.983 38.000 0.049 0.000 1.264 106 I HN 0.503 nan 8.210 nan 0.000 0.438 107 K N 7.122 127.228 120.400 -0.490 0.000 2.201 107 K HA 0.532 4.852 4.320 0.000 0.000 0.278 107 K C -0.826 175.454 176.600 -0.534 0.000 1.027 107 K CA -0.552 55.082 56.287 -1.089 0.000 0.909 107 K CB 0.959 32.651 32.500 -1.346 0.000 1.062 107 K HN 0.564 nan 8.250 nan 0.000 0.465 108 L N 4.625 125.570 121.223 -0.463 0.000 2.397 108 L HA 0.135 4.475 4.340 0.000 0.000 0.271 108 L C 1.553 178.293 176.870 -0.216 0.000 1.148 108 L CA -0.144 54.550 54.840 -0.244 0.000 0.825 108 L CB 0.861 42.822 42.059 -0.164 0.000 1.117 108 L HN 0.791 nan 8.230 nan 0.000 0.456 109 K N 0.825 121.143 120.400 -0.137 0.000 2.152 109 K HA -0.102 4.218 4.320 0.000 0.000 0.206 109 K C 0.373 176.921 176.600 -0.087 0.000 1.048 109 K CA 1.090 57.315 56.287 -0.104 0.000 0.933 109 K CB 0.224 32.683 32.500 -0.068 0.000 0.721 109 K HN 0.787 nan 8.250 nan 0.000 0.447 110 S N -1.519 114.135 115.700 -0.077 0.000 2.588 110 S HA 0.658 5.128 4.470 0.000 0.000 0.275 110 S C -0.826 173.742 174.600 -0.053 0.000 1.130 110 S CA -1.121 57.046 58.200 -0.055 0.000 0.855 110 S CB 1.908 65.088 63.200 -0.033 0.000 1.116 110 S HN 0.140 nan 8.310 nan 0.000 0.472 111 A N 1.008 123.807 122.820 -0.035 0.000 2.407 111 A HA 0.711 5.031 4.320 0.000 0.000 0.248 111 A C 0.680 178.261 177.584 -0.004 0.000 1.082 111 A CA -0.064 51.962 52.037 -0.019 0.000 0.785 111 A CB -0.444 18.556 19.000 0.001 0.000 1.020 111 A HN 1.637 nan 8.150 nan 0.000 0.489 112 A N 1.122 123.947 122.820 0.008 0.000 2.322 112 A HA 0.622 4.942 4.320 0.000 0.000 0.269 112 A C 0.799 178.396 177.584 0.022 0.000 1.094 112 A CA 0.278 52.327 52.037 0.019 0.000 0.807 112 A CB -0.042 18.978 19.000 0.033 0.000 1.047 112 A HN 1.913 nan 8.150 nan 0.000 0.487 113 S N 1.663 117.375 115.700 0.018 0.000 2.411 113 S HA 0.526 4.997 4.470 0.000 0.000 0.304 113 S C 0.039 174.654 174.600 0.026 0.000 1.098 113 S CA -0.412 57.798 58.200 0.017 0.000 1.068 113 S CB -0.527 62.678 63.200 0.008 0.000 1.032 113 S HN 0.576 nan 8.310 nan 0.000 0.511 114 L N 2.676 123.918 121.223 0.032 0.000 2.367 114 L HA 0.615 4.955 4.340 0.000 0.000 0.275 114 L C 0.738 177.627 176.870 0.033 0.000 1.129 114 L CA -0.073 54.791 54.840 0.039 0.000 0.839 114 L CB -0.001 42.086 42.059 0.046 0.000 1.133 114 L HN 0.911 nan 8.230 nan 0.000 0.453 115 N N 1.105 119.826 118.700 0.034 0.000 0.000 115 N HA 0.789 5.529 4.740 0.000 0.000 0.000 115 N C -0.830 nan 175.510 nan 0.000 0.000 115 N CA -0.044 nan 53.050 nan 0.000 0.000 115 N CB 1.225 nan 38.487 nan 0.000 0.000 115 N HN 0.922 nan 8.380 nan 0.000 0.000 116 S N -2.589 nan 115.700 nan 0.000 0.000 116 S HA 0.857 5.327 4.470 0.000 0.000 0.000 116 S C 1.166 175.783 174.600 0.029 0.000 0.000 116 S CA 1.269 nan 58.200 nan 0.000 0.000 116 S CB -0.642 nan 63.200 nan 0.000 0.000 116 S HN 2.170 nan 8.310 nan 0.000 0.000 117 R N -0.314 120.201 120.500 0.026 0.000 2.148 117 R HA 0.583 4.923 4.340 0.000 0.000 0.223 117 R C 0.736 177.054 176.300 0.030 0.000 1.088 117 R CA 2.050 58.165 56.100 0.024 0.000 0.985 117 R CB -0.742 nan 30.300 nan 0.000 0.880 117 R HN 1.289 nan 8.270 nan 0.000 0.451 118 V N -0.142 119.796 119.914 0.039 0.000 2.483 118 V HA 0.813 4.933 4.120 0.000 0.000 0.297 118 V C -0.464 175.669 176.094 0.066 0.000 1.027 118 V CA -0.756 61.576 62.300 0.053 0.000 0.855 118 V CB 1.150 33.005 31.823 0.053 0.000 0.995 118 V HN 0.714 nan 8.190 nan 0.000 0.424 119 A N 3.332 126.209 122.820 0.093 0.000 2.606 119 A HA 0.905 5.225 4.320 0.000 0.000 0.293 119 A C -0.286 177.396 177.584 0.163 0.000 1.082 119 A CA -0.282 51.823 52.037 0.113 0.000 0.685 119 A CB 1.946 21.014 19.000 0.113 0.000 1.284 119 A HN 1.045 nan 8.150 nan 0.000 0.408 120 S N 0.087 115.868 115.700 0.135 0.000 2.652 120 S HA 0.734 5.205 4.470 0.000 0.000 0.270 120 S C -0.238 174.423 174.600 0.103 0.000 1.243 120 S CA -0.358 57.923 58.200 0.134 0.000 0.999 120 S CB 1.099 64.355 63.200 0.094 0.000 0.973 120 S HN 1.388 nan 8.310 nan 0.000 0.544 121 I N 0.907 121.490 120.570 0.022 0.000 2.493 121 I HA 0.652 4.822 4.170 0.000 0.000 0.298 121 I C 0.366 176.424 176.117 -0.098 0.000 0.998 121 I CA -0.374 60.826 61.300 -0.167 0.000 1.137 121 I CB 1.154 38.824 38.000 -0.550 0.000 1.310 121 I HN 0.998 nan 8.210 nan 0.000 0.445 122 S N 6.838 122.480 115.700 -0.097 0.000 2.565 122 S HA 0.551 5.021 4.470 0.000 0.000 0.276 122 S C -0.028 174.541 174.600 -0.052 0.000 1.326 122 S CA -0.515 57.652 58.200 -0.054 0.000 1.045 122 S CB 0.133 63.309 63.200 -0.040 0.000 0.918 122 S HN 0.645 nan 8.310 nan 0.000 0.505 123 L N 3.996 125.205 121.223 -0.024 0.000 2.417 123 L HA 0.352 4.693 4.340 0.000 0.000 0.268 123 L C -1.729 175.136 176.870 -0.008 0.000 1.158 123 L CA -1.545 53.292 54.840 -0.004 0.000 0.819 123 L CB 0.920 42.985 42.059 0.011 0.000 1.112 123 L HN 0.532 nan 8.230 nan 0.000 0.458 124 P HA 0.236 nan 4.420 nan 0.000 0.278 124 P C -0.411 176.886 177.300 -0.005 0.000 1.238 124 P CA -0.273 62.821 63.100 -0.010 0.000 0.794 124 P CB 0.801 32.495 31.700 -0.011 0.000 0.955 128 c N 2.125 120.692 118.600 -0.054 0.000 2.652 128 c HA 0.745 5.315 4.570 0.000 0.000 0.412 128 c C 1.434 175.457 174.090 -0.110 0.000 1.294 128 c CA 0.287 56.565 56.329 -0.084 0.000 2.127 128 c CB 0.054 42.517 42.510 -0.079 0.000 2.691 128 c HN 1.190 nan 8.230 nan 0.000 0.615 129 A N 2.835 125.553 122.820 -0.170 0.000 2.316 129 A HA 0.631 4.951 4.320 0.000 0.000 0.284 129 A C 0.449 177.924 177.584 -0.182 0.000 1.115 129 A CA -0.209 51.721 52.037 -0.178 0.000 0.812 129 A CB 0.344 19.208 19.000 -0.226 0.000 1.064 129 A HN 1.059 nan 8.150 nan 0.000 0.489 133 G N 0.464 109.226 108.800 -0.065 0.000 2.258 133 G HA2 -0.094 3.866 3.960 0.000 0.000 0.233 133 G HA3 -0.094 3.866 3.960 0.000 0.000 0.233 133 G C 0.551 175.414 174.900 -0.061 0.000 1.006 133 G CA 0.607 45.674 45.100 -0.056 0.000 0.620 133 G HN 1.784 nan 8.290 nan 0.000 0.511 134 T N 1.723 116.231 114.554 -0.078 0.000 2.902 134 T HA 0.624 4.974 4.350 0.000 0.000 0.301 134 T C 0.374 175.031 174.700 -0.072 0.000 1.012 134 T CA 1.935 63.989 62.100 -0.077 0.000 1.151 134 T CB 1.148 69.954 68.868 -0.104 0.000 0.946 134 T HN 1.831 nan 8.240 nan 0.000 0.542 135 Q N -0.099 119.673 119.800 -0.046 0.000 0.000 135 Q HA 0.609 4.949 4.340 0.000 0.000 0.000 135 Q C -1.135 nan 176.000 nan 0.000 0.000 135 Q CA -0.944 54.842 55.803 -0.029 0.000 0.000 135 Q CB 0.859 29.597 28.738 0.001 0.000 0.000 135 Q HN 1.004 nan 8.270 nan 0.000 0.000 136 c N -0.763 117.821 118.600 -0.025 0.000 0.000 136 c HA 0.725 5.295 4.570 0.000 0.000 0.000 136 c C -1.660 172.436 174.090 0.010 0.000 0.000 136 c CA -0.574 55.742 56.329 -0.021 0.000 0.000 136 c CB 0.952 43.429 42.510 -0.054 0.000 0.000 136 c HN 1.466 nan 8.230 nan 0.000 0.000 137 L N 2.344 123.582 121.223 0.024 0.000 2.280 137 L HA 0.784 5.125 4.340 0.000 0.000 0.287 137 L C -0.780 176.104 176.870 0.024 0.000 1.023 137 L CA -0.024 54.843 54.840 0.046 0.000 0.819 137 L CB 0.497 42.605 42.059 0.082 0.000 1.212 137 L HN 0.565 nan 8.230 nan 0.000 0.420 138 I N 4.312 124.881 120.570 -0.001 0.000 2.377 138 I HA 0.582 4.752 4.170 0.000 0.000 0.293 138 I C -0.171 175.915 176.117 -0.051 0.000 0.987 138 I CA -0.340 60.955 61.300 -0.007 0.000 1.185 138 I CB 1.807 39.808 38.000 0.001 0.000 1.341 138 I HN 0.728 nan 8.210 nan 0.000 0.455 139 S N 3.524 119.189 115.700 -0.059 0.000 2.595 139 S HA 1.009 5.479 4.470 0.000 0.000 0.281 139 S C -0.488 173.996 174.600 -0.192 0.000 1.117 139 S CA -0.741 57.352 58.200 -0.179 0.000 0.873 139 S CB 2.527 65.582 63.200 -0.242 0.000 1.108 139 S HN 1.088 nan 8.310 nan 0.000 0.477 140 G N -0.199 108.396 108.800 -0.342 0.000 2.328 140 G HA2 0.395 4.355 3.960 0.000 0.000 0.295 140 G HA3 0.395 4.355 3.960 0.000 0.000 0.295 140 G C -1.452 173.217 174.900 -0.384 0.000 1.413 140 G CA -0.800 44.120 45.100 -0.300 0.000 0.817 140 G HN 0.641 nan 8.290 nan 0.000 0.546 141 W N 1.261 122.511 121.300 -0.084 0.000 3.067 141 W HA 0.405 5.065 4.660 0.000 0.000 0.417 141 W C 1.018 177.540 176.519 0.006 0.000 1.029 141 W CA -0.169 57.084 57.345 -0.152 0.000 1.992 141 W CB 0.890 30.070 29.460 -0.467 0.000 1.122 141 W HN 0.810 nan 8.180 nan 0.000 0.681 142 G N 1.161 110.114 108.800 0.255 0.000 2.621 142 G HA2 -0.061 3.899 3.960 0.000 0.000 0.271 142 G HA3 -0.061 3.899 3.960 0.000 0.000 0.271 142 G C 0.075 175.085 174.900 0.184 0.000 1.236 142 G CA -0.406 44.886 45.100 0.320 0.000 0.958 142 G HN -0.041 nan 8.290 nan 0.000 0.512 143 N N -0.819 117.903 118.700 0.038 0.000 2.356 143 N HA -0.014 4.726 4.740 0.000 0.000 0.252 143 N C 1.449 176.872 175.510 -0.144 0.000 1.241 143 N CA 0.828 53.670 53.050 -0.347 0.000 0.861 143 N CB 0.931 39.192 38.487 -0.377 0.000 1.075 143 N HN 0.484 nan 8.380 nan 0.000 0.461 144 T N -1.504 112.955 114.554 -0.159 0.000 3.054 144 T HA 0.202 4.552 4.350 0.000 0.000 0.255 144 T C 0.063 174.723 174.700 -0.066 0.000 1.035 144 T CA -0.243 61.811 62.100 -0.077 0.000 0.941 144 T CB 0.060 68.897 68.868 -0.050 0.000 1.026 144 T HN 0.198 nan 8.240 nan 0.000 0.533 145 K N 0.700 121.044 120.400 -0.092 0.000 2.270 145 K HA 0.831 5.151 4.320 0.000 0.000 0.255 145 K C 1.459 178.034 176.600 -0.043 0.000 0.936 145 K CA 0.008 56.259 56.287 -0.060 0.000 0.809 145 K CB 1.080 33.541 32.500 -0.065 0.000 1.131 145 K HN 0.330 nan 8.250 nan 0.000 0.427 146 S N 0.785 116.474 115.700 -0.019 0.000 2.357 146 S HA 0.121 4.591 4.470 0.000 0.000 0.221 146 S C 1.321 175.920 174.600 -0.002 0.000 1.031 146 S CA 1.639 59.837 58.200 -0.003 0.000 0.982 146 S CB -0.202 63.001 63.200 0.006 0.000 0.853 146 S HN 0.871 nan 8.310 nan 0.000 0.458 147 S N 0.217 115.913 115.700 -0.006 0.000 2.601 147 S HA 0.662 5.132 4.470 0.000 0.000 0.312 147 S C 0.405 174.999 174.600 -0.010 0.000 1.107 147 S CA -0.272 57.926 58.200 -0.002 0.000 1.129 147 S CB -0.038 nan 63.200 nan 0.000 0.982 147 S HN 1.774 nan 8.310 nan 0.000 0.469 148 G N 0.916 109.709 108.800 -0.013 0.000 2.331 148 G HA2 0.372 4.332 3.960 0.000 0.000 0.402 148 G HA3 0.372 4.332 3.960 0.000 0.000 0.402 148 G C -0.731 174.140 174.900 -0.049 0.000 1.275 148 G CA -0.273 44.815 45.100 -0.020 0.000 1.003 148 G HN 0.948 nan 8.290 nan 0.000 0.500 149 T N 0.227 114.746 114.554 -0.058 0.000 2.879 149 T HA 0.719 5.070 4.350 0.000 0.000 0.290 149 T C -0.682 173.930 174.700 -0.146 0.000 0.993 149 T CA 0.281 62.305 62.100 -0.126 0.000 0.975 149 T CB 1.499 70.364 68.868 -0.005 0.000 0.981 149 T HN 1.530 nan 8.240 nan 0.000 0.439 150 S N 3.064 118.575 115.700 -0.315 0.000 2.461 150 S HA 0.457 4.927 4.470 0.000 0.000 0.245 150 S C -1.713 172.715 174.600 -0.286 0.000 1.039 150 S CA -0.603 57.486 58.200 -0.185 0.000 1.077 150 S CB 0.177 63.323 63.200 -0.090 0.000 1.171 150 S HN 0.539 nan 8.310 nan 0.000 0.433 151 Y N 4.770 125.100 120.300 0.049 0.000 2.320 151 Y HA 0.524 5.074 4.550 0.000 0.000 0.334 151 Y C -1.443 174.494 175.900 0.062 0.000 1.055 151 Y CA -1.474 56.665 58.100 0.064 0.000 1.143 151 Y CB 0.844 39.347 38.460 0.072 0.000 1.193 151 Y HN 0.478 nan 8.280 nan 0.000 0.477 152 P HA 0.203 nan 4.420 nan 0.000 0.278 152 P C -0.534 176.881 177.300 0.191 0.000 1.266 152 P CA -0.329 62.866 63.100 0.158 0.000 0.807 152 P CB 1.848 33.619 31.700 0.119 0.000 1.094 153 D N -0.772 119.719 120.400 0.152 0.000 2.259 153 D HA 0.015 4.655 4.640 0.000 0.000 0.216 153 D C 0.883 177.322 176.300 0.231 0.000 0.961 153 D CA 0.912 54.991 54.000 0.132 0.000 0.878 153 D CB -0.105 40.746 40.800 0.085 0.000 1.009 153 D HN 0.267 nan 8.370 nan 0.000 0.490 154 V N -0.339 119.710 119.914 0.224 0.000 2.973 154 V HA 0.401 4.521 4.120 0.000 0.000 0.314 154 V C 0.143 176.322 176.094 0.141 0.000 1.066 154 V CA -1.211 61.233 62.300 0.241 0.000 1.021 154 V CB 1.410 33.297 31.823 0.108 0.000 1.076 154 V HN -0.102 nan 8.190 nan 0.000 0.462 155 L N 2.853 124.040 121.223 -0.061 0.000 2.410 155 L HA 0.431 4.771 4.340 0.000 0.000 0.273 155 L C 0.197 176.830 176.870 -0.395 0.000 1.152 155 L CA 0.485 54.957 54.840 -0.614 0.000 0.855 155 L CB 0.025 41.681 42.059 -0.671 0.000 1.129 155 L HN 0.730 nan 8.230 nan 0.000 0.463 156 K N 3.876 124.015 120.400 -0.435 0.000 2.123 156 K HA 0.517 4.837 4.320 0.000 0.000 0.259 156 K C -0.966 175.378 176.600 -0.426 0.000 0.960 156 K CA -0.387 55.696 56.287 -0.340 0.000 0.872 156 K CB 1.632 34.000 32.500 -0.220 0.000 1.079 156 K HN 0.612 nan 8.250 nan 0.000 0.440 157 c N 1.617 119.855 118.600 -0.603 0.000 2.779 157 c HA 0.727 5.297 4.570 0.000 0.000 0.314 157 c C -1.002 172.711 174.090 -0.628 0.000 1.231 157 c CA -0.784 55.126 56.329 -0.699 0.000 1.652 157 c CB 1.441 43.338 42.510 -1.021 0.000 2.198 157 c HN 0.771 nan 8.230 nan 0.000 0.483 158 L N 2.252 123.325 121.223 -0.250 0.000 2.526 158 L HA 0.513 4.853 4.340 0.000 0.000 0.263 158 L C -1.191 175.752 176.870 0.122 0.000 0.943 158 L CA -0.171 54.680 54.840 0.018 0.000 0.859 158 L CB 1.275 43.356 42.059 0.037 0.000 1.313 158 L HN 0.641 nan 8.230 nan 0.000 0.406 159 K N 3.858 124.395 120.400 0.228 0.000 2.240 159 K HA 0.886 5.206 4.320 0.000 0.000 0.271 159 K C -0.991 175.739 176.600 0.216 0.000 1.018 159 K CA -0.303 56.095 56.287 0.185 0.000 0.874 159 K CB 1.699 34.312 32.500 0.188 0.000 1.098 159 K HN 0.711 nan 8.250 nan 0.000 0.458 160 A N 4.313 127.191 122.820 0.096 0.000 2.515 160 A HA 0.667 4.987 4.320 0.000 0.000 0.298 160 A C -2.771 174.732 177.584 -0.136 0.000 1.059 160 A CA -1.596 50.418 52.037 -0.038 0.000 0.698 160 A CB 1.404 20.384 19.000 -0.033 0.000 1.289 160 A HN 0.458 nan 8.150 nan 0.000 0.404 161 P HA 0.512 nan 4.420 nan 0.000 0.287 161 P C -0.606 176.615 177.300 -0.133 0.000 1.270 161 P CA -0.396 62.604 63.100 -0.166 0.000 0.844 161 P CB 1.034 32.630 31.700 -0.173 0.000 1.068 162 I N 1.886 122.400 120.570 -0.094 0.000 2.588 162 I HA 0.098 4.269 4.170 0.000 0.000 0.283 162 I C 0.827 176.922 176.117 -0.036 0.000 1.119 162 I CA -0.167 61.102 61.300 -0.051 0.000 1.419 162 I CB 0.118 38.011 38.000 -0.180 0.000 1.394 162 I HN 0.107 nan 8.210 nan 0.000 0.562 163 L N 4.867 126.108 121.223 0.031 0.000 2.358 163 L HA 0.404 4.744 4.340 0.000 0.000 0.268 163 L C 0.555 177.445 176.870 0.033 0.000 1.032 163 L CA -0.755 54.095 54.840 0.017 0.000 0.805 163 L CB 1.538 43.615 42.059 0.029 0.000 1.253 163 L HN 0.650 nan 8.230 nan 0.000 0.452 164 S N -1.536 114.175 115.700 0.019 0.000 2.585 164 S HA -0.072 4.398 4.470 0.000 0.000 0.273 164 S C 0.679 175.306 174.600 0.046 0.000 1.339 164 S CA -0.023 58.189 58.200 0.021 0.000 1.028 164 S CB 1.377 64.583 63.200 0.010 0.000 0.906 164 S HN 0.662 nan 8.310 nan 0.000 0.528 165 D N 1.376 121.803 120.400 0.046 0.000 2.123 165 D HA -0.170 4.470 4.640 0.000 0.000 0.196 165 D C 2.226 178.561 176.300 0.058 0.000 0.992 165 D CA 1.884 55.921 54.000 0.063 0.000 0.833 165 D CB -0.901 39.930 40.800 0.051 0.000 0.954 165 D HN 0.849 nan 8.370 nan 0.000 0.455 166 S N 0.177 115.901 115.700 0.040 0.000 2.368 166 S HA -0.220 4.250 4.470 0.000 0.000 0.225 166 S C 2.383 177.004 174.600 0.035 0.000 1.030 166 S CA 1.863 60.084 58.200 0.035 0.000 0.999 166 S CB -0.865 62.349 63.200 0.023 0.000 0.844 166 S HN 0.614 nan 8.310 nan 0.000 0.459 167 S N 0.809 116.527 115.700 0.031 0.000 2.383 167 S HA -0.129 4.341 4.470 0.000 0.000 0.227 167 S C 2.123 176.745 174.600 0.036 0.000 1.026 167 S CA 0.847 59.061 58.200 0.023 0.000 0.981 167 S CB -1.353 61.857 63.200 0.016 0.000 0.818 167 S HN 0.672 nan 8.310 nan 0.000 0.472 168 c N 2.111 120.752 118.600 0.067 0.000 2.432 168 c HA 0.059 4.629 4.570 0.000 0.000 0.277 168 c C 2.737 176.910 174.090 0.139 0.000 1.249 168 c CA 1.194 57.591 56.329 0.114 0.000 1.725 168 c CB -1.242 41.342 42.510 0.124 0.000 2.028 168 c HN 0.658 nan 8.230 nan 0.000 0.477 169 K N 0.548 121.012 120.400 0.107 0.000 2.211 169 K HA -0.050 4.270 4.320 0.000 0.000 0.203 169 K C 2.405 179.052 176.600 0.078 0.000 1.050 169 K CA 1.511 57.865 56.287 0.111 0.000 0.945 169 K CB -0.277 32.274 32.500 0.085 0.000 0.732 169 K HN 0.665 nan 8.250 nan 0.000 0.451 170 S N 1.419 117.143 115.700 0.040 0.000 2.387 170 S HA 0.001 4.471 4.470 0.000 0.000 0.226 170 S C 2.160 176.737 174.600 -0.040 0.000 1.026 170 S CA 1.261 59.464 58.200 0.006 0.000 0.972 170 S CB -0.246 62.953 63.200 -0.003 0.000 0.814 170 S HN 0.267 nan 8.310 nan 0.000 0.477 171 A N -0.546 122.222 122.820 -0.087 0.000 1.968 171 A HA 0.263 4.583 4.320 0.000 0.000 0.217 171 A C 0.436 177.723 177.584 -0.495 0.000 1.169 171 A CA 0.732 52.581 52.037 -0.314 0.000 0.638 171 A CB -0.268 18.498 19.000 -0.391 0.000 0.812 171 A HN 0.555 nan 8.150 nan 0.000 0.446 172 Y N -0.680 119.653 120.300 0.056 0.000 2.584 172 Y HA 0.334 4.885 4.550 0.000 0.000 0.358 172 Y C -2.744 173.221 175.900 0.108 0.000 1.028 172 Y CA -2.740 55.428 58.100 0.113 0.000 1.148 172 Y CB 0.534 39.108 38.460 0.189 0.000 1.126 172 Y HN 0.078 nan 8.280 nan 0.000 0.658 173 P HA 0.012 nan 4.420 nan 0.000 0.261 173 P C 0.970 178.343 177.300 0.122 0.000 1.183 173 P CA 1.481 64.651 63.100 0.116 0.000 0.761 173 P CB 0.588 32.330 31.700 0.070 0.000 0.785 174 G N 3.247 112.109 108.800 0.104 0.000 2.203 174 G HA2 -0.321 3.639 3.960 0.000 0.000 0.263 174 G HA3 -0.321 3.639 3.960 0.000 0.000 0.263 174 G C 0.604 175.559 174.900 0.091 0.000 1.012 174 G CA 0.326 45.474 45.100 0.080 0.000 0.749 174 G HN 0.600 nan 8.290 nan 0.000 0.512 175 Q N -1.239 118.653 119.800 0.154 0.000 2.211 175 Q HA 0.331 4.671 4.340 0.000 0.000 0.242 175 Q C 0.666 176.802 176.000 0.227 0.000 0.825 175 Q CA -0.260 55.641 55.803 0.164 0.000 0.951 175 Q CB 1.103 29.989 28.738 0.247 0.000 1.130 175 Q HN 0.497 nan 8.270 nan 0.000 0.496 176 I N 2.449 123.146 120.570 0.213 0.000 2.342 176 I HA 0.179 4.349 4.170 0.000 0.000 0.291 176 I C 0.849 177.045 176.117 0.132 0.000 1.010 176 I CA 0.064 61.480 61.300 0.193 0.000 1.308 176 I CB 0.769 38.872 38.000 0.172 0.000 1.400 176 I HN 0.067 nan 8.210 nan 0.000 0.488 177 T N 1.338 115.968 114.554 0.127 0.000 2.910 177 T HA 0.296 4.646 4.350 0.000 0.000 0.279 177 T C 1.182 175.934 174.700 0.088 0.000 0.989 177 T CA -0.230 61.923 62.100 0.088 0.000 0.968 177 T CB 1.187 70.098 68.868 0.072 0.000 1.135 177 T HN 0.546 nan 8.240 nan 0.000 0.562 178 S N 0.120 115.857 115.700 0.061 0.000 2.507 178 S HA -0.042 4.428 4.470 0.000 0.000 0.235 178 S C 1.092 175.733 174.600 0.067 0.000 0.988 178 S CA 0.143 58.374 58.200 0.052 0.000 0.944 178 S CB -0.591 62.619 63.200 0.017 0.000 0.762 178 S HN 0.699 nan 8.310 nan 0.000 0.526 179 N N 1.011 119.765 118.700 0.090 0.000 2.276 179 N HA 0.347 5.087 4.740 0.000 0.000 0.212 179 N C -0.383 175.252 175.510 0.208 0.000 1.127 179 N CA 0.286 53.421 53.050 0.142 0.000 0.834 179 N CB 0.177 38.766 38.487 0.170 0.000 1.014 179 N HN 0.536 nan 8.380 nan 0.000 0.491 180 M N 0.267 119.977 119.600 0.184 0.000 2.572 180 M HA 0.474 4.954 4.480 0.000 0.000 0.299 180 M C -1.211 175.216 176.300 0.212 0.000 1.205 180 M CA -1.073 54.318 55.300 0.151 0.000 0.876 180 M CB 2.549 35.219 32.600 0.116 0.000 1.728 180 M HN -0.057 nan 8.290 nan 0.000 0.458 181 F N -0.870 119.129 119.950 0.081 0.000 2.601 181 F HA 0.830 5.358 4.527 0.000 0.000 0.309 181 F C -1.465 174.393 175.800 0.097 0.000 1.089 181 F CA -1.195 56.847 58.000 0.071 0.000 0.940 181 F CB 0.827 39.863 39.000 0.059 0.000 1.273 181 F HN 0.515 nan 8.300 nan 0.000 0.450 182 c N 2.441 121.200 118.600 0.265 0.000 2.370 182 c HA 0.926 5.496 4.570 0.000 0.000 0.354 182 c C 0.114 174.382 174.090 0.297 0.000 1.218 182 c CA -0.030 56.406 56.329 0.178 0.000 2.154 182 c CB 0.567 43.151 42.510 0.124 0.000 2.391 182 c HN 1.063 nan 8.230 nan 0.000 0.540 183 A N 2.409 125.383 122.820 0.258 0.000 2.476 183 A HA 0.642 4.962 4.320 0.000 0.000 0.280 183 A C -1.444 176.182 177.584 0.070 0.000 1.081 183 A CA -0.381 51.729 52.037 0.121 0.000 0.753 183 A CB 0.302 19.284 19.000 -0.030 0.000 1.248 183 A HN 0.777 nan 8.150 nan 0.000 0.424 184 Y N 2.549 122.880 120.300 0.052 0.000 2.316 184 Y HA 0.311 4.861 4.550 0.000 0.000 0.331 184 Y C 1.377 177.293 175.900 0.027 0.000 1.083 184 Y CA -0.450 57.671 58.100 0.035 0.000 1.206 184 Y CB 1.098 39.576 38.460 0.030 0.000 1.195 184 Y HN 0.634 nan 8.280 nan 0.000 0.497 185 L N 1.950 123.257 121.223 0.140 0.000 2.275 185 L HA -0.150 4.190 4.340 0.000 0.000 0.215 185 L C 2.338 179.256 176.870 0.079 0.000 1.119 185 L CA 1.352 56.239 54.840 0.078 0.000 0.790 185 L CB -0.609 41.476 42.059 0.043 0.000 0.919 185 L HN 0.935 nan 8.230 nan 0.000 0.443 186 E N 0.831 121.096 120.200 0.108 0.000 2.204 186 E HA 0.165 4.516 4.350 0.000 0.000 0.194 186 E C 1.271 177.904 176.600 0.055 0.000 0.989 186 E CA 0.813 57.252 56.400 0.065 0.000 0.824 186 E CB -0.446 29.284 29.700 0.051 0.000 0.756 186 E HN 0.560 nan 8.360 nan 0.000 0.477 187 G N 0.280 109.132 108.800 0.087 0.000 3.439 187 G HA2 0.040 4.000 3.960 0.000 0.000 0.686 187 G HA3 0.040 4.000 3.960 0.000 0.000 0.686 187 G C -0.137 174.791 174.900 0.046 0.000 1.075 187 G CA -0.175 44.967 45.100 0.070 0.000 0.926 187 G HN 0.778 nan 8.290 nan 0.000 0.485 188 K N 0.430 120.861 120.400 0.052 0.000 6.958 188 K HA -0.001 4.319 4.320 0.000 0.000 0.778 188 K C -0.529 176.174 176.600 0.172 0.000 2.415 188 K CA 1.476 57.820 56.287 0.094 0.000 1.749 188 K CB -0.219 32.317 32.500 0.060 0.000 2.102 188 K HN 1.085 nan 8.250 nan 0.000 0.285 189 D N -0.044 120.433 120.400 0.128 0.000 2.764 189 D HA 0.277 4.917 4.640 0.000 0.000 0.293 189 D C -1.127 175.238 176.300 0.107 0.000 1.287 189 D CA 0.144 54.225 54.000 0.134 0.000 0.768 189 D CB 1.296 42.160 40.800 0.106 0.000 1.288 189 D HN 0.312 nan 8.370 nan 0.000 0.426 190 S N -0.426 115.347 115.700 0.122 0.000 2.652 190 S HA 0.790 5.260 4.470 0.000 0.000 0.270 190 S C 0.021 174.663 174.600 0.070 0.000 1.243 190 S CA -0.469 57.794 58.200 0.105 0.000 0.999 190 S CB 1.537 64.827 63.200 0.149 0.000 0.973 190 S HN 0.692 nan 8.310 nan 0.000 0.544 191 c N 0.066 118.713 118.600 0.079 0.000 3.316 191 c HA 0.520 5.090 4.570 0.000 0.000 0.360 191 c C -1.248 172.921 174.090 0.131 0.000 1.560 191 c CA -0.510 55.867 56.329 0.080 0.000 1.229 191 c CB 0.867 43.406 42.510 0.050 0.000 1.823 191 c HN 1.023 nan 8.230 nan 0.000 0.440 192 Q N 0.670 120.562 119.800 0.154 0.000 2.269 192 Q HA 0.402 4.742 4.340 0.000 0.000 0.300 192 Q C 0.950 177.157 176.000 0.345 0.000 1.070 192 Q CA 2.226 58.169 55.803 0.233 0.000 0.957 192 Q CB 0.198 29.085 28.738 0.248 0.000 1.131 192 Q HN 1.461 nan 8.270 nan 0.000 0.377 193 G N 2.703 111.698 108.800 0.325 0.000 2.218 193 G HA2 -0.204 3.756 3.960 0.000 0.000 0.216 193 G HA3 -0.204 3.756 3.960 0.000 0.000 0.216 193 G C 0.447 175.591 174.900 0.406 0.000 0.994 193 G CA 0.106 45.451 45.100 0.407 0.000 0.637 193 G HN 0.624 nan 8.290 nan 0.000 0.505 194 D N 0.803 121.367 120.400 0.274 0.000 2.346 194 D HA 0.216 4.856 4.640 0.000 0.000 0.206 194 D C 1.397 177.801 176.300 0.173 0.000 1.001 194 D CA 0.631 54.759 54.000 0.214 0.000 0.871 194 D CB 0.152 41.044 40.800 0.153 0.000 0.943 194 D HN 0.302 nan 8.370 nan 0.000 0.518 195 S N -0.456 115.349 115.700 0.175 0.000 2.599 195 S HA 0.210 4.680 4.470 0.000 0.000 0.303 195 S C 1.539 176.167 174.600 0.047 0.000 1.267 195 S CA 1.102 59.395 58.200 0.155 0.000 1.055 195 S CB 0.526 63.896 63.200 0.283 0.000 0.790 195 S HN 0.512 nan 8.310 nan 0.000 0.500 196 G N 2.468 111.280 108.800 0.020 0.000 2.234 196 G HA2 -0.211 3.750 3.960 0.000 0.000 0.260 196 G HA3 -0.211 3.750 3.960 0.000 0.000 0.260 196 G C 0.454 175.389 174.900 0.058 0.000 0.987 196 G CA 0.130 45.223 45.100 -0.011 0.000 0.625 196 G HN 1.159 nan 8.290 nan 0.000 0.532 197 G N 0.844 109.703 108.800 0.098 0.000 2.606 197 G HA2 0.567 4.527 3.960 0.000 0.000 0.252 197 G HA3 0.567 4.527 3.960 0.000 0.000 0.252 197 G C -1.715 173.267 174.900 0.137 0.000 1.206 197 G CA -0.154 45.018 45.100 0.119 0.000 0.861 197 G HN 0.367 nan 8.290 nan 0.000 0.561 198 P HA 0.299 nan 4.420 nan 0.000 0.282 198 P C -0.791 176.578 177.300 0.115 0.000 1.249 198 P CA -0.379 62.815 63.100 0.156 0.000 0.806 198 P CB 1.841 33.698 31.700 0.261 0.000 0.984 199 V N 3.615 123.578 119.914 0.081 0.000 2.357 199 V HA 0.166 4.286 4.120 0.000 0.000 0.281 199 V C 0.154 176.263 176.094 0.024 0.000 1.015 199 V CA -0.637 61.674 62.300 0.017 0.000 0.827 199 V CB 1.701 33.505 31.823 -0.032 0.000 1.018 199 V HN 0.269 nan 8.190 nan 0.000 0.432 200 V N 3.948 123.868 119.914 0.010 0.000 2.394 200 V HA 0.467 4.587 4.120 0.000 0.000 0.282 200 V C -0.091 175.985 176.094 -0.030 0.000 1.031 200 V CA -0.314 61.965 62.300 -0.036 0.000 0.881 200 V CB 1.541 33.325 31.823 -0.065 0.000 0.982 200 V HN 0.948 nan 8.190 nan 0.000 0.451 201 c N 3.407 121.976 118.600 -0.052 0.000 2.396 201 c HA 0.761 5.332 4.570 0.000 0.000 0.321 201 c C 1.007 175.067 174.090 -0.050 0.000 1.233 201 c CA -0.247 56.051 56.329 -0.052 0.000 1.440 201 c CB 0.235 42.697 42.510 -0.081 0.000 2.110 201 c HN 1.308 nan 8.230 nan 0.000 0.473 202 S N 1.235 116.915 115.700 -0.034 0.000 3.682 202 S HA 0.194 4.664 4.470 0.000 0.000 0.354 202 S C 1.378 175.958 174.600 -0.034 0.000 1.034 202 S CA 1.328 59.510 58.200 -0.029 0.000 1.084 202 S CB -1.623 nan 63.200 nan 0.000 0.903 202 S HN 2.901 nan 8.310 nan 0.000 0.470 203 G N -1.056 107.723 108.800 -0.036 0.000 2.166 203 G HA2 -0.248 3.712 3.960 0.000 0.000 0.260 203 G HA3 -0.248 3.712 3.960 0.000 0.000 0.260 203 G C 0.165 175.011 174.900 -0.091 0.000 0.986 203 G CA 1.255 46.323 45.100 -0.053 0.000 0.683 203 G HN 1.078 nan 8.290 nan 0.000 0.527 210 Q N 2.300 122.117 119.800 0.028 0.000 2.396 210 Q HA 0.513 4.853 4.340 0.000 0.000 0.220 210 Q C 0.606 176.761 176.000 0.258 0.000 0.900 210 Q CA 0.877 56.714 55.803 0.057 0.000 0.925 210 Q CB 1.677 30.368 28.738 -0.078 0.000 1.065 210 Q HN 0.774 nan 8.270 nan 0.000 0.535 211 G N 0.001 108.980 108.800 0.297 0.000 2.695 211 G HA2 0.675 4.635 3.960 0.000 0.000 0.290 211 G HA3 0.675 4.635 3.960 0.000 0.000 0.290 211 G C -1.403 173.629 174.900 0.220 0.000 1.410 211 G CA -0.584 44.749 45.100 0.388 0.000 0.844 211 G HN 0.016 nan 8.290 nan 0.000 0.478 212 I N 0.723 121.415 120.570 0.203 0.000 2.466 212 I HA 0.251 4.422 4.170 0.000 0.000 0.289 212 I C 0.010 176.253 176.117 0.211 0.000 1.026 212 I CA -1.033 60.368 61.300 0.168 0.000 1.078 212 I CB 2.315 40.372 38.000 0.096 0.000 1.249 212 I HN 0.145 nan 8.210 nan 0.000 0.429 213 V N 5.205 125.264 119.914 0.241 0.000 2.509 213 V HA -0.045 4.075 4.120 0.000 0.000 0.297 213 V C 0.835 176.946 176.094 0.028 0.000 1.014 213 V CA 0.881 63.265 62.300 0.139 0.000 1.127 213 V CB 0.827 32.752 31.823 0.170 0.000 0.925 213 V HN 0.983 nan 8.190 nan 0.000 0.480 214 S N 4.967 120.576 115.700 -0.150 0.000 3.334 214 S HA 0.361 4.832 4.470 0.000 0.000 0.224 214 S C -0.039 174.646 174.600 0.141 0.000 0.959 214 S CA 0.048 58.313 58.200 0.108 0.000 0.815 214 S CB 0.538 63.812 63.200 0.123 0.000 0.861 214 S HN 0.873 nan 8.310 nan 0.000 0.596 215 W N 0.158 121.289 121.300 -0.283 0.000 2.940 215 W HA 0.676 5.337 4.660 0.000 0.000 0.394 215 W C -0.351 175.988 176.519 -0.299 0.000 1.155 215 W CA -0.441 56.746 57.345 -0.263 0.000 1.165 215 W CB 0.317 29.622 29.460 -0.258 0.000 1.492 215 W HN 0.637 nan 8.180 nan 0.000 0.593 216 G N 0.073 108.900 108.800 0.044 0.000 2.349 216 G HA2 0.411 4.371 3.960 0.000 0.000 0.294 216 G HA3 0.411 4.371 3.960 0.000 0.000 0.294 216 G C -2.045 172.979 174.900 0.207 0.000 1.380 216 G CA -0.229 44.787 45.100 -0.140 0.000 0.811 216 G HN 0.650 nan 8.290 nan 0.000 0.519 220 c N 0.726 119.360 118.600 0.056 0.000 2.975 220 c HA 0.907 5.478 4.570 0.000 0.000 0.234 220 c C 0.575 174.693 174.090 0.047 0.000 1.666 220 c CA 0.631 56.989 56.329 0.049 0.000 1.534 220 c CB -1.077 41.456 42.510 0.038 0.000 2.642 220 c HN 1.414 nan 8.230 nan 0.000 0.516 221 Q N -0.860 118.970 119.800 0.050 0.000 2.852 221 Q HA 0.566 4.906 4.340 0.000 0.000 0.250 221 Q C -0.684 175.336 176.000 0.033 0.000 0.988 221 Q CA -0.110 55.715 55.803 0.038 0.000 0.905 221 Q CB 0.091 28.852 28.738 0.038 0.000 1.896 221 Q HN 0.762 nan 8.270 nan 0.000 0.464 222 K N 1.668 122.081 120.400 0.022 0.000 2.448 222 K HA 0.448 4.768 4.320 0.000 0.000 0.278 222 K C 0.791 177.389 176.600 -0.003 0.000 1.009 222 K CA 0.599 56.897 56.287 0.018 0.000 0.995 222 K CB -0.165 32.342 32.500 0.011 0.000 0.917 222 K HN 1.727 nan 8.250 nan 0.000 0.481 223 N N -0.275 118.421 118.700 -0.007 0.000 2.778 223 N HA -0.134 4.606 4.740 0.000 0.000 0.249 223 N C -0.824 174.619 175.510 -0.112 0.000 1.069 223 N CA 1.543 54.564 53.050 -0.049 0.000 0.831 223 N CB -0.550 37.902 38.487 -0.057 0.000 1.142 223 N HN 0.722 nan 8.380 nan 0.000 0.573 224 K N 0.142 120.503 120.400 -0.066 0.000 2.753 224 K HA 0.312 4.632 4.320 0.000 0.000 0.185 224 K C -2.405 174.231 176.600 0.060 0.000 1.071 224 K CA -1.129 55.106 56.287 -0.086 0.000 0.999 224 K CB 2.205 34.691 32.500 -0.024 0.000 1.244 224 K HN 0.120 nan 8.250 nan 0.000 0.594 225 P HA 0.094 nan 4.420 nan 0.000 0.274 225 P C 0.403 177.752 177.300 0.081 0.000 1.246 225 P CA -0.204 62.958 63.100 0.103 0.000 0.795 225 P CB 0.888 32.640 31.700 0.086 0.000 1.006 226 G N -0.065 108.747 108.800 0.021 0.000 2.527 226 G HA2 0.415 4.376 3.960 0.000 0.000 0.248 226 G HA3 0.415 4.376 3.960 0.000 0.000 0.248 226 G C -0.545 174.062 174.900 -0.489 0.000 1.231 226 G CA -0.388 44.566 45.100 -0.243 0.000 0.838 226 G HN 0.344 nan 8.290 nan 0.000 0.570 227 V N 1.441 120.738 119.914 -1.027 0.000 2.513 227 V HA 0.524 4.644 4.120 0.000 0.000 0.299 227 V C -0.892 174.451 176.094 -1.251 0.000 1.035 227 V CA -0.592 61.042 62.300 -1.110 0.000 0.889 227 V CB 1.020 31.777 31.823 -1.777 0.000 0.988 227 V HN 0.652 nan 8.190 nan 0.000 0.440 228 Y N 0.344 120.236 120.300 -0.680 0.000 2.545 228 Y HA 0.485 5.035 4.550 0.000 0.000 0.348 228 Y C 0.642 176.254 175.900 -0.480 0.000 1.002 228 Y CA -0.929 56.781 58.100 -0.650 0.000 1.039 228 Y CB 1.934 39.738 38.460 -1.094 0.000 1.271 228 Y HN 0.505 nan 8.280 nan 0.000 0.467 229 T N 2.321 116.848 114.554 -0.045 0.000 2.834 229 T HA 0.082 4.432 4.350 0.000 0.000 0.298 229 T C -0.035 174.821 174.700 0.261 0.000 0.966 229 T CA -0.532 61.630 62.100 0.104 0.000 1.141 229 T CB 0.118 69.032 68.868 0.077 0.000 0.905 229 T HN 0.365 nan 8.240 nan 0.000 0.535 230 K N 4.020 124.661 120.400 0.402 0.000 2.228 230 K HA 0.171 4.491 4.320 0.000 0.000 0.284 230 K C 1.052 177.909 176.600 0.428 0.000 1.088 230 K CA -0.309 56.291 56.287 0.522 0.000 0.941 230 K CB -0.097 32.641 32.500 0.396 0.000 1.158 230 K HN 0.382 nan 8.250 nan 0.000 0.438 231 V N 3.665 123.812 119.914 0.388 0.000 2.490 231 V HA -0.336 3.784 4.120 0.000 0.000 0.250 231 V C 2.305 178.557 176.094 0.264 0.000 1.061 231 V CA 1.852 64.362 62.300 0.351 0.000 1.064 231 V CB -0.939 31.026 31.823 0.236 0.000 0.670 231 V HN 1.020 nan 8.190 nan 0.000 0.461 232 c N 0.411 119.099 118.600 0.146 0.000 2.409 232 c HA -0.083 4.487 4.570 0.000 0.000 0.284 232 c C 2.132 176.230 174.090 0.014 0.000 1.354 232 c CA 0.663 57.029 56.329 0.061 0.000 1.787 232 c CB -1.655 40.859 42.510 0.007 0.000 1.900 232 c HN 0.577 nan 8.230 nan 0.000 0.520 233 N N -0.253 118.413 118.700 -0.057 0.000 2.461 233 N HA 0.091 4.832 4.740 0.000 0.000 0.188 233 N C 0.499 175.744 175.510 -0.441 0.000 1.134 233 N CA 0.762 53.641 53.050 -0.285 0.000 0.878 233 N CB -0.290 37.905 38.487 -0.487 0.000 0.972 233 N HN 0.764 nan 8.380 nan 0.000 0.456 234 Y N -1.353 119.014 120.300 0.112 0.000 2.527 234 Y HA 0.260 4.810 4.550 0.000 0.000 0.247 234 Y C 1.784 177.830 175.900 0.244 0.000 1.138 234 Y CA -0.283 57.940 58.100 0.206 0.000 1.228 234 Y CB 0.211 38.812 38.460 0.235 0.000 1.252 234 Y HN -0.214 nan 8.280 nan 0.000 0.531 235 V N 0.173 120.228 119.914 0.236 0.000 2.282 235 V HA -0.348 3.772 4.120 0.000 0.000 0.249 235 V C 2.348 178.520 176.094 0.129 0.000 1.057 235 V CA 2.619 65.013 62.300 0.158 0.000 1.032 235 V CB -0.902 30.971 31.823 0.083 0.000 0.645 235 V HN 0.594 nan 8.190 nan 0.000 0.447 236 S N -1.226 114.552 115.700 0.130 0.000 2.383 236 S HA -0.266 4.205 4.470 0.000 0.000 0.227 236 S C 1.680 176.361 174.600 0.134 0.000 1.026 236 S CA 1.337 59.594 58.200 0.096 0.000 0.981 236 S CB -0.837 62.411 63.200 0.079 0.000 0.818 236 S HN 0.733 nan 8.310 nan 0.000 0.472 237 W N 2.394 123.734 121.300 0.067 0.000 2.358 237 W HA 0.052 4.712 4.660 0.000 0.000 0.303 237 W C 1.738 178.271 176.519 0.023 0.000 1.208 237 W CA 1.145 58.536 57.345 0.077 0.000 1.274 237 W CB -0.433 29.153 29.460 0.210 0.000 1.138 237 W HN 0.247 nan 8.180 nan 0.000 0.515 238 I N 0.899 121.494 120.570 0.043 0.000 2.142 238 I HA -0.364 3.806 4.170 0.000 0.000 0.240 238 I C 2.504 178.403 176.117 -0.363 0.000 1.078 238 I CA 1.833 62.978 61.300 -0.259 0.000 1.343 238 I CB -0.706 37.297 38.000 0.005 0.000 1.046 238 I HN -0.068 nan 8.210 nan 0.000 0.405 239 K N 0.136 120.418 120.400 -0.197 0.000 2.032 239 K HA -0.275 4.045 4.320 0.000 0.000 0.209 239 K C 2.196 178.643 176.600 -0.256 0.000 1.048 239 K CA 1.648 57.813 56.287 -0.205 0.000 0.927 239 K CB -0.252 32.185 32.500 -0.105 0.000 0.712 239 K HN 0.166 nan 8.250 nan 0.000 0.441 240 Q N 0.709 120.372 119.800 -0.229 0.000 2.079 240 Q HA -0.094 4.246 4.340 0.000 0.000 0.200 240 Q C 1.827 177.630 176.000 -0.328 0.000 0.974 240 Q CA 1.980 57.653 55.803 -0.216 0.000 0.840 240 Q CB -0.310 28.347 28.738 -0.136 0.000 0.898 240 Q HN 0.208 nan 8.270 nan 0.000 0.430 241 T N 0.614 114.846 114.554 -0.536 0.000 2.746 241 T HA -0.074 4.276 4.350 0.000 0.000 0.267 241 T C 1.739 176.043 174.700 -0.661 0.000 1.039 241 T CA 1.356 63.072 62.100 -0.640 0.000 1.142 241 T CB -0.223 68.001 68.868 -1.073 0.000 0.866 241 T HN 0.253 nan 8.240 nan 0.000 0.444 242 I N 1.306 121.367 120.570 -0.848 0.000 2.179 242 I HA -0.186 3.985 4.170 0.000 0.000 0.242 242 I C 2.867 178.671 176.117 -0.521 0.000 1.088 242 I CA 1.175 61.773 61.300 -1.170 0.000 1.357 242 I CB -0.409 36.949 38.000 -1.069 0.000 1.051 242 I HN 0.196 nan 8.210 nan 0.000 0.409 243 A N 0.175 122.793 122.820 -0.337 0.000 2.015 243 A HA -0.135 4.185 4.320 0.000 0.000 0.219 243 A C 2.061 179.591 177.584 -0.091 0.000 1.163 243 A CA 1.717 53.658 52.037 -0.160 0.000 0.646 243 A CB -0.477 18.442 19.000 -0.135 0.000 0.806 243 A HN 0.513 nan 8.150 nan 0.000 0.448 244 S N -0.855 114.776 115.700 -0.115 0.000 2.561 244 S HA 0.335 4.806 4.470 0.000 0.000 0.245 244 S C 0.105 174.704 174.600 -0.001 0.000 1.001 244 S CA -0.761 57.408 58.200 -0.052 0.000 1.002 244 S CB -0.210 62.951 63.200 -0.065 0.000 0.805 244 S HN 0.456 nan 8.310 nan 0.000 0.458 245 N N 0.000 118.736 118.700 0.061 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.161 53.050 0.186 0.000 0.885 245 N CB 0.000 38.661 38.487 0.289 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667