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 1v2n_1_T DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SETYNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSASSFI ITSNMFcAYL EGKDAcQGDS 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 0.000 176.097 176.117 -0.033 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.024 0.000 1.566 16 I CB 0.000 37.955 38.000 -0.075 0.000 1.214 17 V N 4.256 124.164 119.914 -0.010 0.000 2.427 17 V HA 0.695 4.815 4.120 0.001 0.000 0.286 17 V C 1.159 177.247 176.094 -0.009 0.000 1.034 17 V CA 0.556 62.848 62.300 -0.014 0.000 0.893 17 V CB 1.371 33.191 31.823 -0.004 0.000 0.982 17 V HN 1.129 nan 8.190 nan 0.000 0.452 18 G N 3.545 112.335 108.800 -0.018 0.000 2.153 18 G HA2 -0.159 3.802 3.960 0.001 0.000 0.252 18 G HA3 -0.159 3.802 3.960 0.001 0.000 0.252 18 G C 0.496 175.397 174.900 0.003 0.000 0.994 18 G CA 0.265 45.354 45.100 -0.019 0.000 0.698 18 G HN 1.288 nan 8.290 nan 0.000 0.521 19 G N -0.710 108.088 108.800 -0.003 0.000 2.641 19 G HA2 0.845 4.805 3.960 0.001 0.000 0.239 19 G HA3 0.845 4.805 3.960 0.001 0.000 0.239 19 G C -0.311 174.630 174.900 0.067 0.000 1.402 19 G CA -0.396 44.703 45.100 -0.002 0.000 1.046 19 G HN 1.334 nan 8.290 nan 0.000 0.565 20 Y N -3.198 117.082 120.300 -0.034 0.000 2.581 20 Y HA 0.665 5.216 4.550 0.001 0.000 0.345 20 Y C -0.176 175.698 175.900 -0.043 0.000 1.036 20 Y CA -1.365 56.715 58.100 -0.033 0.000 1.042 20 Y CB 0.641 39.085 38.460 -0.027 0.000 1.289 20 Y HN 0.419 nan 8.280 nan 0.000 0.471 21 T N 1.726 116.335 114.554 0.092 0.000 2.799 21 T HA 0.073 4.423 4.350 0.001 0.000 0.296 21 T C 0.838 175.572 174.700 0.057 0.000 0.947 21 T CA -0.265 61.837 62.100 0.004 0.000 1.141 21 T CB 0.327 69.219 68.868 0.041 0.000 0.891 21 T HN 0.928 nan 8.240 nan 0.000 0.533 22 c N 2.518 121.055 118.600 -0.106 0.000 2.429 22 c HA 0.347 4.918 4.570 0.001 0.000 0.277 22 c C 1.689 175.803 174.090 0.040 0.000 1.262 22 c CA 0.371 56.671 56.329 -0.048 0.000 1.733 22 c CB -1.649 40.758 42.510 -0.171 0.000 2.010 22 c HN 1.255 nan 8.230 nan 0.000 0.483 23 G N -0.517 108.288 108.800 0.007 0.000 3.055 23 G HA2 0.427 4.388 3.960 0.001 0.000 0.685 23 G HA3 0.427 4.388 3.960 0.001 0.000 0.685 23 G C -0.411 174.490 174.900 0.003 0.000 1.212 23 G CA -0.483 44.630 45.100 0.021 0.000 0.822 23 G HN 1.118 nan 8.290 nan 0.000 0.610 24 A N 2.599 125.429 122.820 0.016 0.000 2.583 24 A HA 0.403 4.724 4.320 0.001 0.000 0.249 24 A C 1.551 179.140 177.584 0.007 0.000 1.035 24 A CA 1.298 53.348 52.037 0.021 0.000 0.777 24 A CB -0.236 18.781 19.000 0.030 0.000 0.942 24 A HN 2.066 nan 8.150 nan 0.000 0.516 25 N N 0.990 119.691 118.700 0.002 0.000 2.714 25 N HA -0.206 4.534 4.740 0.001 0.000 0.250 25 N C 0.880 176.367 175.510 -0.039 0.000 1.117 25 N CA 1.614 54.656 53.050 -0.015 0.000 0.719 25 N CB -1.820 36.669 38.487 0.004 0.000 1.081 25 N HN 1.110 nan 8.380 nan 0.000 0.557 26 T N -3.983 110.539 114.554 -0.052 0.000 3.113 26 T HA 0.221 4.571 4.350 0.001 0.000 0.256 26 T C 0.822 175.459 174.700 -0.104 0.000 1.131 26 T CA 0.410 62.482 62.100 -0.046 0.000 1.074 26 T CB 0.411 69.270 68.868 -0.014 0.000 0.944 26 T HN 0.038 nan 8.240 nan 0.000 0.516 27 V N 3.557 123.346 119.914 -0.208 0.000 2.320 27 V HA 0.293 4.414 4.120 0.001 0.000 0.257 27 V C -1.578 174.205 176.094 -0.517 0.000 0.996 27 V CA -1.641 60.378 62.300 -0.468 0.000 0.928 27 V CB 1.127 32.650 31.823 -0.499 0.000 1.169 27 V HN 0.180 nan 8.190 nan 0.000 0.475 28 P HA -0.173 nan 4.420 nan 0.000 0.223 28 P C 0.998 178.254 177.300 -0.073 0.000 1.144 28 P CA 1.387 64.410 63.100 -0.129 0.000 0.783 28 P CB 0.065 31.758 31.700 -0.012 0.000 0.771 29 Y N -1.326 119.002 120.300 0.045 0.000 2.482 29 Y HA 0.376 4.926 4.550 0.001 0.000 0.270 29 Y C 1.222 177.163 175.900 0.068 0.000 1.152 29 Y CA -1.143 56.989 58.100 0.055 0.000 1.292 29 Y CB -1.381 37.107 38.460 0.046 0.000 1.070 29 Y HN -0.137 nan 8.280 nan 0.000 0.528 30 Q N 2.733 122.446 119.800 -0.145 0.000 2.313 30 Q HA 0.412 4.753 4.340 0.001 0.000 0.266 30 Q C -0.399 175.700 176.000 0.165 0.000 0.989 30 Q CA -0.320 55.492 55.803 0.015 0.000 0.890 30 Q CB 1.240 29.876 28.738 -0.170 0.000 1.200 30 Q HN 0.360 nan 8.270 nan 0.000 0.396 31 V N 0.824 120.877 119.914 0.231 0.000 3.046 31 V HA 0.864 4.984 4.120 0.001 0.000 0.316 31 V C -0.899 175.378 176.094 0.304 0.000 1.104 31 V CA -0.601 61.838 62.300 0.231 0.000 1.006 31 V CB 2.139 34.042 31.823 0.134 0.000 1.058 31 V HN 0.744 nan 8.190 nan 0.000 0.440 32 S N 2.673 118.458 115.700 0.141 0.000 2.519 32 S HA 0.686 5.156 4.470 0.001 0.000 0.309 32 S C -0.790 173.722 174.600 -0.146 0.000 1.100 32 S CA -0.738 57.480 58.200 0.030 0.000 1.059 32 S CB 0.659 63.680 63.200 -0.299 0.000 1.008 32 S HN 0.818 nan 8.310 nan 0.000 0.478 33 L N 5.343 126.353 121.223 -0.355 0.000 2.276 33 L HA 0.507 4.848 4.340 0.001 0.000 0.286 33 L C 0.666 177.159 176.870 -0.628 0.000 1.061 33 L CA -0.603 53.905 54.840 -0.553 0.000 0.807 33 L CB 0.835 42.348 42.059 -0.910 0.000 1.177 33 L HN 0.668 nan 8.230 nan 0.000 0.429 38 G N 0.510 109.066 108.800 -0.407 0.000 2.218 38 G HA2 -0.056 3.904 3.960 0.001 0.000 0.216 38 G HA3 -0.056 3.904 3.960 0.001 0.000 0.216 38 G C -0.210 174.658 174.900 -0.053 0.000 0.994 38 G CA 0.582 45.573 45.100 -0.182 0.000 0.637 38 G HN 1.861 nan 8.290 nan 0.000 0.505 39 Y N -2.241 118.040 120.300 -0.031 0.000 2.702 39 Y HA 0.709 5.260 4.550 0.001 0.000 0.336 39 Y C -0.421 175.502 175.900 0.040 0.000 1.203 39 Y CA -1.436 56.653 58.100 -0.020 0.000 1.072 39 Y CB 0.109 38.555 38.460 -0.023 0.000 1.327 39 Y HN 0.414 nan 8.280 nan 0.000 0.456 40 H N 1.876 120.969 119.070 0.039 0.000 2.803 40 H HA 0.364 4.921 4.556 0.001 0.000 0.330 40 H C -0.133 175.302 175.328 0.178 0.000 1.057 40 H CA 0.258 56.272 56.048 -0.057 0.000 1.458 40 H CB 0.621 30.285 29.762 -0.162 0.000 1.470 40 H HN 0.669 nan 8.280 nan 0.000 0.560 41 F N 0.901 120.495 119.950 -0.594 0.000 2.925 41 F HA 0.446 4.973 4.527 0.001 0.000 0.359 41 F C -0.735 174.852 175.800 -0.356 0.000 1.038 41 F CA -0.705 57.118 58.000 -0.296 0.000 1.130 41 F CB 0.014 38.963 39.000 -0.084 0.000 1.093 41 F HN 0.496 nan 8.300 nan 0.000 0.561 42 c N 0.569 118.477 118.600 -1.153 0.000 3.303 42 c HA 0.725 5.296 4.570 0.001 0.000 0.340 42 c C 0.606 174.470 174.090 -0.376 0.000 1.274 42 c CA -0.567 55.408 56.329 -0.590 0.000 1.234 42 c CB 1.118 43.322 42.510 -0.510 0.000 1.532 42 c HN 0.724 nan 8.230 nan 0.000 0.483 43 G N 0.030 108.828 108.800 -0.003 0.000 2.557 43 G HA2 0.839 4.799 3.960 0.001 0.000 0.302 43 G HA3 0.839 4.799 3.960 0.001 0.000 0.302 43 G C -0.226 174.708 174.900 0.056 0.000 1.311 43 G CA 0.183 45.384 45.100 0.169 0.000 1.030 43 G HN 1.528 nan 8.290 nan 0.000 0.509 44 G N -1.937 106.934 108.800 0.119 0.000 2.506 44 G HA2 0.519 4.479 3.960 0.001 0.000 0.292 44 G HA3 0.519 4.479 3.960 0.001 0.000 0.292 44 G C -1.364 173.627 174.900 0.152 0.000 1.425 44 G CA -0.302 44.855 45.100 0.096 0.000 0.788 44 G HN 0.890 nan 8.290 nan 0.000 0.490 45 S N -0.666 115.125 115.700 0.151 0.000 2.521 45 S HA 0.568 5.038 4.470 0.001 0.000 0.295 45 S C -0.835 173.866 174.600 0.169 0.000 1.098 45 S CA -0.535 57.783 58.200 0.197 0.000 0.999 45 S CB 1.792 65.092 63.200 0.168 0.000 1.034 45 S HN 0.771 nan 8.310 nan 0.000 0.483 46 L N 4.601 125.940 121.223 0.194 0.000 2.313 46 L HA 0.458 4.798 4.340 0.001 0.000 0.282 46 L C 0.607 177.560 176.870 0.139 0.000 1.092 46 L CA 0.140 55.077 54.840 0.161 0.000 0.831 46 L CB 0.153 42.306 42.059 0.157 0.000 1.159 46 L HN 0.821 nan 8.230 nan 0.000 0.442 47 I N 1.054 121.703 120.570 0.132 0.000 3.854 47 I HA 0.412 4.582 4.170 0.001 0.000 0.312 47 I C -0.104 176.070 176.117 0.096 0.000 1.273 47 I CA -0.123 61.232 61.300 0.093 0.000 1.298 47 I CB -0.085 37.955 38.000 0.067 0.000 1.071 47 I HN 0.694 nan 8.210 nan 0.000 0.428 48 N N -0.289 118.492 118.700 0.135 0.000 3.261 48 N HA 0.055 4.796 4.740 0.001 0.000 0.248 48 N C 0.363 175.950 175.510 0.128 0.000 1.498 48 N CA -0.066 53.060 53.050 0.126 0.000 0.884 48 N CB 0.582 39.151 38.487 0.138 0.000 1.428 48 N HN -0.091 nan 8.380 nan 0.000 0.517 49 S N -1.248 114.511 115.700 0.098 0.000 2.465 49 S HA -0.185 4.285 4.470 0.001 0.000 0.241 49 S C 0.738 175.362 174.600 0.040 0.000 1.000 49 S CA 1.314 59.553 58.200 0.065 0.000 0.964 49 S CB -0.522 62.705 63.200 0.046 0.000 0.763 49 S HN 0.644 nan 8.310 nan 0.000 0.512 50 Q N -1.353 118.485 119.800 0.064 0.000 2.245 50 Q HA 0.292 4.633 4.340 0.001 0.000 0.236 50 Q C -0.929 174.913 176.000 -0.264 0.000 0.842 50 Q CA -0.178 55.561 55.803 -0.106 0.000 0.945 50 Q CB 0.550 29.196 28.738 -0.153 0.000 1.122 50 Q HN 0.631 nan 8.270 nan 0.000 0.506 51 W N 0.233 121.535 121.300 0.002 0.000 2.844 51 W HA 0.589 5.249 4.660 0.000 0.000 0.340 51 W C -0.832 175.695 176.519 0.013 0.000 1.093 51 W CA -0.693 56.651 57.345 -0.001 0.000 1.212 51 W CB 1.399 30.846 29.460 -0.022 0.000 1.422 51 W HN -0.365 nan 8.180 nan 0.000 0.515 52 V N 2.751 122.841 119.914 0.293 0.000 2.680 52 V HA 0.616 4.736 4.120 0.001 0.000 0.309 52 V C -0.710 175.499 176.094 0.192 0.000 1.052 52 V CA -1.143 61.271 62.300 0.190 0.000 0.908 52 V CB 1.896 33.789 31.823 0.115 0.000 1.001 52 V HN 0.295 nan 8.190 nan 0.000 0.431 53 V N 2.818 122.819 119.914 0.144 0.000 2.513 53 V HA 0.793 4.913 4.120 0.001 0.000 0.299 53 V C 0.051 176.201 176.094 0.093 0.000 1.035 53 V CA 0.021 62.395 62.300 0.123 0.000 0.889 53 V CB 1.762 33.650 31.823 0.108 0.000 0.988 53 V HN 0.969 nan 8.190 nan 0.000 0.440 54 S N 2.425 118.167 115.700 0.069 0.000 2.880 54 S HA 0.886 5.356 4.470 0.001 0.000 0.308 54 S C -0.696 173.888 174.600 -0.025 0.000 1.195 54 S CA 0.115 58.326 58.200 0.019 0.000 0.866 54 S CB 1.730 64.922 63.200 -0.012 0.000 1.254 54 S HN 1.153 nan 8.310 nan 0.000 0.571 55 A N 0.542 123.299 122.820 -0.106 0.000 2.310 55 A HA 0.756 5.076 4.320 0.001 0.000 0.299 55 A C 1.116 178.528 177.584 -0.287 0.000 1.147 55 A CA 0.146 52.072 52.037 -0.185 0.000 0.818 55 A CB 0.495 19.344 19.000 -0.250 0.000 1.096 55 A HN 1.314 nan 8.150 nan 0.000 0.495 56 A N 1.040 123.623 122.820 -0.395 0.000 1.972 56 A HA -0.143 4.178 4.320 0.001 0.000 0.219 56 A C 1.716 178.974 177.584 -0.543 0.000 1.169 56 A CA 1.706 53.388 52.037 -0.593 0.000 0.635 56 A CB -0.965 17.302 19.000 -1.220 0.000 0.810 56 A HN 1.081 nan 8.150 nan 0.000 0.446 57 H N -2.164 116.612 119.070 -0.490 0.000 2.567 57 H HA -0.003 4.553 4.556 0.001 0.000 0.276 57 H C 1.251 176.581 175.328 0.003 0.000 1.016 57 H CA 1.194 57.112 56.048 -0.216 0.000 1.186 57 H CB -0.598 29.013 29.762 -0.252 0.000 1.351 57 H HN 0.400 nan 8.280 nan 0.000 0.605 58 c N 0.779 119.195 118.600 -0.306 0.000 2.697 58 c HA 0.084 4.654 4.570 0.001 0.000 0.267 58 c C 0.927 175.073 174.090 0.094 0.000 1.278 58 c CA -0.678 55.611 56.329 -0.067 0.000 1.708 58 c CB -1.947 40.485 42.510 -0.129 0.000 1.860 58 c HN 0.607 nan 8.230 nan 0.000 0.589 59 Y N 3.225 123.495 120.300 -0.051 0.000 2.904 59 Y HA 0.178 4.728 4.550 0.001 0.000 0.336 59 Y C 0.322 176.208 175.900 -0.024 0.000 1.263 59 Y CA 1.182 59.268 58.100 -0.023 0.000 1.547 59 Y CB 0.116 38.542 38.460 -0.055 0.000 1.272 59 Y HN 0.318 nan 8.280 nan 0.000 0.596 60 K N 3.994 123.675 120.400 -1.198 0.000 2.610 60 K HA 0.324 4.644 4.320 0.001 0.000 0.278 60 K C -1.616 174.483 176.600 -0.835 0.000 0.964 60 K CA -0.719 54.977 56.287 -0.986 0.000 0.859 60 K CB 1.699 33.798 32.500 -0.667 0.000 1.434 60 K HN 0.616 nan 8.250 nan 0.000 0.410 61 S N 0.499 115.872 115.700 -0.546 0.000 2.610 61 S HA 0.576 5.046 4.470 0.001 0.000 0.273 61 S C 0.175 174.648 174.600 -0.213 0.000 1.274 61 S CA 0.995 59.030 58.200 -0.275 0.000 1.023 61 S CB 0.787 63.906 63.200 -0.135 0.000 0.962 61 S HN 1.078 nan 8.310 nan 0.000 0.523 62 G N 3.346 112.065 108.800 -0.136 0.000 2.353 62 G HA2 -0.177 3.783 3.960 0.001 0.000 0.294 62 G HA3 -0.177 3.783 3.960 0.001 0.000 0.294 62 G C -0.297 174.530 174.900 -0.123 0.000 1.077 62 G CA 0.145 45.174 45.100 -0.118 0.000 1.098 62 G HN 0.707 nan 8.290 nan 0.000 0.511 63 I N -0.082 120.437 120.570 -0.085 0.000 2.392 63 I HA 0.433 4.603 4.170 0.001 0.000 0.295 63 I C 0.461 176.545 176.117 -0.054 0.000 0.985 63 I CA -0.613 60.667 61.300 -0.034 0.000 1.221 63 I CB 1.902 39.914 38.000 0.020 0.000 1.366 63 I HN 0.363 nan 8.210 nan 0.000 0.467 64 Q N 5.417 125.173 119.800 -0.074 0.000 2.331 64 Q HA 0.478 4.818 4.340 0.001 0.000 0.267 64 Q C -1.678 174.256 176.000 -0.110 0.000 1.006 64 Q CA -0.694 55.049 55.803 -0.100 0.000 0.818 64 Q CB 2.232 30.878 28.738 -0.153 0.000 1.276 64 Q HN 0.487 nan 8.270 nan 0.000 0.450 65 V N 4.914 124.787 119.914 -0.067 0.000 2.432 65 V HA 0.415 4.535 4.120 0.001 0.000 0.275 65 V C -0.101 175.991 176.094 -0.003 0.000 1.043 65 V CA -0.383 61.889 62.300 -0.046 0.000 0.925 65 V CB 1.144 32.959 31.823 -0.014 0.000 0.985 65 V HN 0.719 nan 8.190 nan 0.000 0.466 66 R N 5.665 126.156 120.500 -0.016 0.000 2.288 66 R HA 0.639 4.979 4.340 0.001 0.000 0.326 66 R C -0.936 175.441 176.300 0.129 0.000 0.959 66 R CA -0.489 55.666 56.100 0.092 0.000 0.834 66 R CB 1.316 31.572 30.300 -0.073 0.000 1.157 66 R HN 0.586 nan 8.270 nan 0.000 0.470 70 E N 0.355 120.658 120.200 0.171 0.000 2.301 70 E HA 0.404 4.754 4.350 0.001 0.000 0.275 70 E C 0.066 176.859 176.600 0.322 0.000 1.030 70 E CA -0.229 56.292 56.400 0.203 0.000 0.852 70 E CB 2.619 32.388 29.700 0.115 0.000 1.060 70 E HN 0.216 nan 8.360 nan 0.000 0.401 71 D N 0.897 121.454 120.400 0.261 0.000 3.163 71 D HA -0.059 4.581 4.640 0.001 0.000 0.228 71 D C -0.152 176.357 176.300 0.347 0.000 1.521 71 D CA -0.072 54.103 54.000 0.292 0.000 1.334 71 D CB 0.290 41.177 40.800 0.144 0.000 1.126 71 D HN 0.234 nan 8.370 nan 0.000 0.304 72 N N 1.205 120.012 118.700 0.179 0.000 2.408 72 N HA 0.099 4.839 4.740 0.001 0.000 0.257 72 N C 1.135 176.657 175.510 0.020 0.000 1.064 72 N CA -0.107 53.017 53.050 0.123 0.000 0.952 72 N CB 0.799 39.334 38.487 0.080 0.000 1.093 72 N HN 0.437 nan 8.380 nan 0.000 0.490 73 I N 0.270 120.767 120.570 -0.122 0.000 3.444 73 I HA 0.079 4.250 4.170 0.001 0.000 0.287 73 I C 0.369 176.407 176.117 -0.131 0.000 1.302 73 I CA 0.431 61.570 61.300 -0.269 0.000 1.368 73 I CB -0.069 37.545 38.000 -0.644 0.000 1.048 73 I HN 0.201 nan 8.210 nan 0.000 0.487 74 N N 0.800 119.468 118.700 -0.053 0.000 2.205 74 N HA 0.252 4.992 4.740 0.001 0.000 0.201 74 N C -0.332 175.185 175.510 0.011 0.000 1.128 74 N CA 0.292 53.330 53.050 -0.019 0.000 0.867 74 N CB 1.795 40.279 38.487 -0.005 0.000 0.996 74 N HN 0.178 nan 8.380 nan 0.000 0.503 75 V N 1.172 121.100 119.914 0.024 0.000 2.638 75 V HA 0.328 4.448 4.120 0.001 0.000 0.306 75 V C 0.032 176.155 176.094 0.048 0.000 1.052 75 V CA -0.913 61.408 62.300 0.035 0.000 0.885 75 V CB 2.659 34.501 31.823 0.032 0.000 0.999 75 V HN -0.295 nan 8.190 nan 0.000 0.424 76 V N 4.242 124.185 119.914 0.048 0.000 2.415 76 V HA 0.176 4.296 4.120 0.001 0.000 0.267 76 V C 1.039 177.139 176.094 0.011 0.000 1.042 76 V CA 0.266 62.588 62.300 0.036 0.000 1.000 76 V CB 0.586 32.423 31.823 0.022 0.000 1.015 76 V HN 1.025 nan 8.190 nan 0.000 0.478 77 E N 3.509 123.713 120.200 0.008 0.000 2.472 77 E HA 0.266 4.617 4.350 0.001 0.000 0.196 77 E C 1.650 178.242 176.600 -0.014 0.000 1.033 77 E CA 0.631 57.034 56.400 0.005 0.000 0.886 77 E CB 0.705 30.418 29.700 0.021 0.000 0.944 77 E HN 1.032 nan 8.360 nan 0.000 0.492 78 G N 1.524 110.301 108.800 -0.039 0.000 2.278 78 G HA2 -0.205 3.755 3.960 0.001 0.000 0.210 78 G HA3 -0.205 3.755 3.960 0.001 0.000 0.210 78 G C 0.794 175.656 174.900 -0.064 0.000 1.000 78 G CA -0.091 44.977 45.100 -0.053 0.000 0.635 78 G HN 0.151 nan 8.290 nan 0.000 0.495 79 N N 1.300 119.970 118.700 -0.050 0.000 2.230 79 N HA 0.197 4.937 4.740 0.001 0.000 0.202 79 N C 0.149 175.622 175.510 -0.061 0.000 1.119 79 N CA 0.351 53.374 53.050 -0.044 0.000 0.851 79 N CB 0.580 39.060 38.487 -0.012 0.000 0.990 79 N HN 0.595 nan 8.380 nan 0.000 0.497 80 E N 0.849 120.978 120.200 -0.119 0.000 2.374 80 E HA 0.217 4.567 4.350 0.001 0.000 0.260 80 E C -0.159 176.280 176.600 -0.267 0.000 1.101 80 E CA 0.217 56.517 56.400 -0.167 0.000 0.907 80 E CB 0.898 30.439 29.700 -0.265 0.000 1.014 80 E HN 0.025 nan 8.360 nan 0.000 0.427 81 Q N 1.428 121.137 119.800 -0.151 0.000 2.275 81 Q HA 0.340 4.680 4.340 0.001 0.000 0.266 81 Q C -1.212 174.868 176.000 0.133 0.000 1.002 81 Q CA -0.206 55.539 55.803 -0.098 0.000 0.761 81 Q CB 1.390 30.119 28.738 -0.015 0.000 1.255 81 Q HN 0.494 nan 8.270 nan 0.000 0.446 82 F N 4.172 124.106 119.950 -0.027 0.000 2.385 82 F HA 0.559 5.086 4.527 0.001 0.000 0.360 82 F C 0.114 175.892 175.800 -0.037 0.000 1.122 82 F CA -0.895 57.083 58.000 -0.036 0.000 1.090 82 F CB 0.978 39.955 39.000 -0.039 0.000 1.150 82 F HN 0.276 nan 8.300 nan 0.000 0.472 83 I N 2.292 122.947 120.570 0.141 0.000 2.534 83 I HA 0.202 4.373 4.170 0.001 0.000 0.288 83 I C -0.339 175.780 176.117 0.003 0.000 1.077 83 I CA -0.546 60.783 61.300 0.050 0.000 1.051 83 I CB 2.182 40.194 38.000 0.021 0.000 1.234 83 I HN 0.406 nan 8.210 nan 0.000 0.425 84 S N 3.526 119.217 115.700 -0.015 0.000 2.585 84 S HA 0.528 4.999 4.470 0.001 0.000 0.273 84 S C 0.253 174.819 174.600 -0.056 0.000 1.339 84 S CA -0.634 57.542 58.200 -0.039 0.000 1.028 84 S CB 1.260 64.438 63.200 -0.038 0.000 0.906 84 S HN 0.685 nan 8.310 nan 0.000 0.528 85 A N 1.606 124.390 122.820 -0.060 0.000 2.331 85 A HA 0.476 4.796 4.320 0.001 0.000 0.283 85 A C 1.137 178.675 177.584 -0.077 0.000 1.142 85 A CA -0.375 51.617 52.037 -0.075 0.000 0.812 85 A CB 0.290 19.259 19.000 -0.052 0.000 1.074 85 A HN 0.879 nan 8.150 nan 0.000 0.497 86 S N 1.286 116.920 115.700 -0.111 0.000 2.483 86 S HA 0.210 4.680 4.470 0.001 0.000 0.221 86 S C 0.519 175.077 174.600 -0.070 0.000 1.030 86 S CA 0.542 58.686 58.200 -0.093 0.000 0.925 86 S CB -0.034 63.093 63.200 -0.121 0.000 0.795 86 S HN 0.780 nan 8.310 nan 0.000 0.511 87 K N 0.264 120.615 120.400 -0.083 0.000 2.546 87 K HA 0.543 4.864 4.320 0.001 0.000 0.264 87 K C -1.868 174.755 176.600 0.039 0.000 0.937 87 K CA -0.375 55.904 56.287 -0.014 0.000 0.833 87 K CB 2.044 34.537 32.500 -0.012 0.000 1.378 87 K HN 0.088 nan 8.250 nan 0.000 0.432 88 S N 2.950 118.719 115.700 0.115 0.000 2.521 88 S HA 0.601 5.072 4.470 0.001 0.000 0.295 88 S C -0.891 173.827 174.600 0.195 0.000 1.098 88 S CA -0.678 57.630 58.200 0.181 0.000 0.999 88 S CB 0.831 64.177 63.200 0.243 0.000 1.034 88 S HN 0.466 nan 8.310 nan 0.000 0.483 89 I N 2.902 123.608 120.570 0.226 0.000 2.476 89 I HA 0.316 4.487 4.170 0.001 0.000 0.281 89 I C -0.678 175.588 176.117 0.248 0.000 1.040 89 I CA -0.717 60.715 61.300 0.220 0.000 1.094 89 I CB 1.614 39.759 38.000 0.242 0.000 1.219 89 I HN 0.252 nan 8.210 nan 0.000 0.450 90 V N 5.042 125.033 119.914 0.129 0.000 2.649 90 V HA 0.117 4.237 4.120 0.001 0.000 0.292 90 V C 0.701 176.842 176.094 0.078 0.000 1.055 90 V CA -0.423 61.910 62.300 0.055 0.000 1.023 90 V CB 1.061 32.825 31.823 -0.098 0.000 0.992 90 V HN 0.609 nan 8.190 nan 0.000 0.480 91 H N 7.823 126.806 119.070 -0.146 0.000 3.064 91 H HA -0.001 4.555 4.556 0.001 0.000 0.329 91 H C -1.368 173.841 175.328 -0.198 0.000 1.020 91 H CA -0.777 55.003 56.048 -0.447 0.000 1.402 91 H CB 1.496 30.866 29.762 -0.653 0.000 1.379 91 H HN 0.428 nan 8.280 nan 0.000 0.594 92 P HA -0.094 nan 4.420 nan 0.000 0.221 92 P C 0.587 177.891 177.300 0.007 0.000 1.145 92 P CA 0.927 63.925 63.100 -0.169 0.000 0.795 92 P CB 0.430 32.001 31.700 -0.215 0.000 0.775 93 S N -1.889 113.952 115.700 0.235 0.000 2.602 93 S HA 0.109 4.580 4.470 0.001 0.000 0.240 93 S C 0.201 174.885 174.600 0.140 0.000 0.992 93 S CA -0.673 57.642 58.200 0.192 0.000 0.971 93 S CB -0.844 62.468 63.200 0.187 0.000 0.855 93 S HN 0.196 nan 8.310 nan 0.000 0.481 94 Y N 3.415 123.730 120.300 0.027 0.000 2.717 94 Y HA 0.110 4.660 4.550 0.001 0.000 0.330 94 Y C 0.269 176.132 175.900 -0.061 0.000 1.217 94 Y CA 0.236 58.295 58.100 -0.067 0.000 1.506 94 Y CB 0.323 38.731 38.460 -0.087 0.000 1.268 94 Y HN 0.087 nan 8.280 nan 0.000 0.561 95 N N 4.019 122.309 118.700 -0.683 0.000 2.518 95 N HA 0.035 4.775 4.740 0.001 0.000 0.254 95 N C 0.112 175.112 175.510 -0.851 0.000 0.979 95 N CA 0.146 52.840 53.050 -0.593 0.000 0.930 95 N CB 1.416 39.740 38.487 -0.272 0.000 1.152 95 N HN 0.811 nan 8.380 nan 0.000 0.505 96 S N 1.783 116.976 115.700 -0.844 0.000 2.547 96 S HA -0.095 4.375 4.470 0.001 0.000 0.235 96 S C 1.253 175.796 174.600 -0.095 0.000 0.980 96 S CA 0.654 58.570 58.200 -0.473 0.000 0.941 96 S CB 0.072 63.156 63.200 -0.193 0.000 0.763 96 S HN 0.744 nan 8.310 nan 0.000 0.532 97 E N 1.535 121.636 120.200 -0.165 0.000 2.102 97 E HA -0.094 4.256 4.350 0.001 0.000 0.190 97 E C 1.752 178.233 176.600 -0.198 0.000 0.971 97 E CA 1.449 57.763 56.400 -0.143 0.000 0.821 97 E CB -0.018 29.601 29.700 -0.136 0.000 0.777 97 E HN 0.769 nan 8.360 nan 0.000 0.460 98 T N -3.676 110.768 114.554 -0.183 0.000 3.001 98 T HA 0.081 4.432 4.350 0.001 0.000 0.251 98 T C 0.510 175.101 174.700 -0.182 0.000 1.040 98 T CA -0.063 61.896 62.100 -0.236 0.000 0.985 98 T CB -0.217 68.564 68.868 -0.145 0.000 1.011 98 T HN 0.385 nan 8.240 nan 0.000 0.509 99 Y N 0.972 121.063 120.300 -0.349 0.000 4.668 99 Y HA -0.251 4.299 4.550 0.001 0.000 0.234 99 Y C 0.570 176.468 175.900 -0.003 0.000 1.056 99 Y CA 0.025 58.022 58.100 -0.172 0.000 2.025 99 Y CB -2.117 36.166 38.460 -0.294 0.000 1.613 99 Y HN 0.475 nan 8.280 nan 0.000 0.653 100 N N 1.374 120.100 118.700 0.044 0.000 2.492 100 N HA 0.066 4.807 4.740 0.001 0.000 0.262 100 N C 0.129 175.673 175.510 0.058 0.000 1.202 100 N CA 0.803 53.891 53.050 0.064 0.000 0.926 100 N CB 0.133 38.625 38.487 0.008 0.000 1.078 100 N HN 0.437 nan 8.380 nan 0.000 0.454 101 N N 1.003 119.735 118.700 0.053 0.000 2.783 101 N HA -0.198 4.543 4.740 0.001 0.000 0.247 101 N C -1.529 173.914 175.510 -0.112 0.000 1.089 101 N CA 0.261 53.216 53.050 -0.158 0.000 0.690 101 N CB -0.811 37.482 38.487 -0.324 0.000 0.991 101 N HN 0.598 nan 8.380 nan 0.000 0.552 102 D N 1.352 121.754 120.400 0.002 0.000 2.498 102 D HA 0.384 5.024 4.640 0.001 0.000 0.229 102 D C -0.403 175.775 176.300 -0.203 0.000 1.188 102 D CA 0.237 54.209 54.000 -0.048 0.000 1.028 102 D CB 0.029 40.899 40.800 0.118 0.000 1.087 102 D HN 0.462 nan 8.370 nan 0.000 0.510 103 I N 2.260 122.646 120.570 -0.306 0.000 2.775 103 I HA 0.421 4.592 4.170 0.001 0.000 0.295 103 I C -1.869 174.195 176.117 -0.088 0.000 1.287 103 I CA -0.857 60.312 61.300 -0.217 0.000 1.029 103 I CB 1.757 39.537 38.000 -0.367 0.000 1.282 103 I HN 0.197 nan 8.210 nan 0.000 0.426 104 M N 7.499 127.127 119.600 0.047 0.000 2.470 104 M HA 0.563 5.044 4.480 0.001 0.000 0.285 104 M C -2.302 174.126 176.300 0.214 0.000 1.213 104 M CA -0.613 54.778 55.300 0.152 0.000 0.901 104 M CB 2.326 34.955 32.600 0.049 0.000 1.718 104 M HN 0.539 nan 8.290 nan 0.000 0.469 105 L N 4.485 125.868 121.223 0.267 0.000 2.346 105 L HA 0.680 5.020 4.340 0.001 0.000 0.274 105 L C -1.151 175.919 176.870 0.332 0.000 1.007 105 L CA -0.760 54.237 54.840 0.262 0.000 0.818 105 L CB 2.220 44.347 42.059 0.113 0.000 1.284 105 L HN 0.672 nan 8.230 nan 0.000 0.424 106 I N 2.535 123.312 120.570 0.345 0.000 2.466 106 I HA 0.368 4.538 4.170 0.001 0.000 0.289 106 I C -0.503 175.610 176.117 -0.007 0.000 1.026 106 I CA -0.620 60.783 61.300 0.171 0.000 1.078 106 I CB 2.222 40.273 38.000 0.085 0.000 1.249 106 I HN 0.491 nan 8.210 nan 0.000 0.429 107 K N 6.640 126.811 120.400 -0.382 0.000 2.159 107 K HA 0.623 4.943 4.320 0.001 0.000 0.266 107 K C -1.032 175.288 176.600 -0.466 0.000 0.975 107 K CA -0.605 55.122 56.287 -0.934 0.000 0.865 107 K CB 1.262 32.923 32.500 -1.399 0.000 1.087 107 K HN 0.543 nan 8.250 nan 0.000 0.446 108 L N 4.490 125.468 121.223 -0.409 0.000 2.395 108 L HA 0.215 4.555 4.340 0.001 0.000 0.269 108 L C 1.368 178.118 176.870 -0.201 0.000 1.133 108 L CA -0.343 54.364 54.840 -0.221 0.000 0.812 108 L CB 0.939 42.909 42.059 -0.148 0.000 1.125 108 L HN 0.709 nan 8.230 nan 0.000 0.452 109 K N 0.706 121.029 120.400 -0.128 0.000 2.209 109 K HA -0.065 4.255 4.320 0.001 0.000 0.204 109 K C 0.392 176.941 176.600 -0.086 0.000 1.048 109 K CA 0.982 57.208 56.287 -0.100 0.000 0.940 109 K CB 0.074 32.535 32.500 -0.066 0.000 0.729 109 K HN 0.763 nan 8.250 nan 0.000 0.451 110 S N -0.840 114.814 115.700 -0.077 0.000 2.546 110 S HA 0.620 5.090 4.470 0.001 0.000 0.274 110 S C -0.697 173.868 174.600 -0.057 0.000 1.121 110 S CA -1.206 56.960 58.200 -0.057 0.000 0.887 110 S CB 2.057 65.236 63.200 -0.036 0.000 1.094 110 S HN 0.132 nan 8.310 nan 0.000 0.474 111 A N 1.650 124.442 122.820 -0.046 0.000 2.498 111 A HA 0.639 4.959 4.320 0.001 0.000 0.239 111 A C 0.804 178.379 177.584 -0.015 0.000 1.068 111 A CA 0.055 52.073 52.037 -0.031 0.000 0.766 111 A CB -0.581 18.411 19.000 -0.014 0.000 1.003 111 A HN 1.705 nan 8.150 nan 0.000 0.497 112 A N 2.028 124.846 122.820 -0.004 0.000 2.351 112 A HA 0.530 4.850 4.320 0.001 0.000 0.257 112 A C 0.737 178.328 177.584 0.011 0.000 1.087 112 A CA 0.240 52.282 52.037 0.008 0.000 0.798 112 A CB 0.226 19.240 19.000 0.023 0.000 1.033 112 A HN 1.315 nan 8.150 nan 0.000 0.488 113 S N 1.471 117.176 115.700 0.007 0.000 2.430 113 S HA 0.467 4.937 4.470 0.001 0.000 0.289 113 S C -0.271 174.338 174.600 0.015 0.000 1.143 113 S CA -0.526 57.679 58.200 0.007 0.000 1.067 113 S CB -0.687 62.512 63.200 -0.003 0.000 0.964 113 S HN 0.481 nan 8.310 nan 0.000 0.485 114 L N 6.922 128.158 121.223 0.022 0.000 2.326 114 L HA 0.514 4.855 4.340 0.001 0.000 0.278 114 L C 0.750 177.634 176.870 0.024 0.000 1.092 114 L CA -0.451 54.406 54.840 0.029 0.000 0.810 114 L CB 0.462 42.543 42.059 0.037 0.000 1.153 114 L HN 0.788 nan 8.230 nan 0.000 0.439 115 N N -0.080 118.635 118.700 0.025 0.000 3.439 115 N HA 0.128 4.868 4.740 0.001 0.000 0.313 115 N C 0.361 175.886 175.510 0.025 0.000 1.598 115 N CA -0.333 52.729 53.050 0.020 0.000 0.830 115 N CB 1.066 39.559 38.487 0.012 0.000 1.849 115 N HN 0.393 nan 8.380 nan 0.000 0.598 116 S N -0.282 115.430 115.700 0.020 0.000 2.442 116 S HA -0.074 4.397 4.470 0.001 0.000 0.236 116 S C 1.347 175.959 174.600 0.021 0.000 1.007 116 S CA 0.661 58.874 58.200 0.022 0.000 0.965 116 S CB -0.395 62.815 63.200 0.017 0.000 0.773 116 S HN 0.531 nan 8.310 nan 0.000 0.504 117 R N -0.039 120.472 120.500 0.018 0.000 2.308 117 R HA 0.355 4.696 4.340 0.001 0.000 0.202 117 R C -0.682 175.630 176.300 0.021 0.000 0.898 117 R CA 0.144 56.253 56.100 0.014 0.000 1.046 117 R CB 0.695 31.002 30.300 0.011 0.000 1.026 117 R HN 0.257 nan 8.270 nan 0.000 0.512 118 V N 1.216 121.148 119.914 0.031 0.000 2.419 118 V HA 0.639 4.759 4.120 0.001 0.000 0.287 118 V C -0.706 175.424 176.094 0.060 0.000 1.017 118 V CA -0.708 61.619 62.300 0.045 0.000 0.844 118 V CB 1.306 33.153 31.823 0.039 0.000 1.011 118 V HN 0.215 nan 8.190 nan 0.000 0.429 119 A N 3.531 126.403 122.820 0.086 0.000 2.566 119 A HA 0.969 5.290 4.320 0.001 0.000 0.292 119 A C -0.122 177.554 177.584 0.153 0.000 1.112 119 A CA -0.379 51.722 52.037 0.106 0.000 0.707 119 A CB 2.045 21.107 19.000 0.103 0.000 1.302 119 A HN 0.911 nan 8.150 nan 0.000 0.409 120 S N -0.205 115.571 115.700 0.127 0.000 2.646 120 S HA 0.698 5.168 4.470 0.001 0.000 0.276 120 S C -0.304 174.356 174.600 0.099 0.000 1.222 120 S CA -0.361 57.913 58.200 0.123 0.000 1.014 120 S CB 1.087 64.338 63.200 0.085 0.000 0.991 120 S HN 1.316 nan 8.310 nan 0.000 0.533 121 I N 1.173 121.759 120.570 0.027 0.000 2.493 121 I HA 0.484 4.655 4.170 0.001 0.000 0.298 121 I C -0.127 175.940 176.117 -0.083 0.000 0.998 121 I CA -0.226 60.995 61.300 -0.132 0.000 1.137 121 I CB 1.851 39.557 38.000 -0.489 0.000 1.310 121 I HN 0.783 nan 8.210 nan 0.000 0.445 122 S N 6.545 122.198 115.700 -0.079 0.000 2.576 122 S HA 0.475 4.945 4.470 0.001 0.000 0.276 122 S C -0.086 174.487 174.600 -0.045 0.000 1.339 122 S CA -0.519 57.654 58.200 -0.044 0.000 1.039 122 S CB 0.417 63.597 63.200 -0.032 0.000 0.902 122 S HN 0.490 nan 8.310 nan 0.000 0.516 123 L N 2.946 124.157 121.223 -0.020 0.000 2.399 123 L HA 0.372 4.713 4.340 0.001 0.000 0.266 123 L C -2.165 174.704 176.870 -0.002 0.000 1.114 123 L CA -2.219 52.619 54.840 -0.003 0.000 0.804 123 L CB 0.223 42.286 42.059 0.008 0.000 1.146 123 L HN 0.360 nan 8.230 nan 0.000 0.451 124 P HA 0.095 nan 4.420 nan 0.000 0.271 124 P C -0.541 176.762 177.300 0.005 0.000 1.216 124 P CA -0.309 62.794 63.100 0.005 0.000 0.776 124 P CB 0.676 32.387 31.700 0.018 0.000 0.881 128 c N 1.762 120.346 118.600 -0.026 0.000 2.705 128 c HA 0.782 5.352 4.570 0.001 0.000 0.365 128 c C 1.538 175.582 174.090 -0.077 0.000 1.353 128 c CA 0.371 56.673 56.329 -0.044 0.000 2.339 128 c CB -0.343 42.144 42.510 -0.039 0.000 2.576 128 c HN 1.155 nan 8.230 nan 0.000 0.716 129 A N 1.357 124.098 122.820 -0.133 0.000 2.269 129 A HA 0.728 5.049 4.320 0.001 0.000 0.319 129 A C 0.208 177.692 177.584 -0.167 0.000 1.110 129 A CA -0.099 51.840 52.037 -0.162 0.000 0.847 129 A CB 0.527 19.384 19.000 -0.238 0.000 1.161 129 A HN 1.110 nan 8.150 nan 0.000 0.497 133 G N 0.573 109.326 108.800 -0.079 0.000 2.258 133 G HA2 -0.090 3.870 3.960 0.001 0.000 0.233 133 G HA3 -0.090 3.870 3.960 0.001 0.000 0.233 133 G C 0.562 175.419 174.900 -0.072 0.000 1.006 133 G CA 0.563 45.622 45.100 -0.068 0.000 0.620 133 G HN 1.723 nan 8.290 nan 0.000 0.511 134 T N 3.337 117.838 114.554 -0.089 0.000 2.928 134 T HA 0.423 4.773 4.350 0.001 0.000 0.305 134 T C 0.308 174.959 174.700 -0.082 0.000 1.035 134 T CA 0.258 62.307 62.100 -0.085 0.000 1.145 134 T CB 1.132 69.934 68.868 -0.110 0.000 0.963 134 T HN 0.289 nan 8.240 nan 0.000 0.545 135 Q N 1.613 121.381 119.800 -0.054 0.000 2.261 135 Q HA 0.399 4.740 4.340 0.001 0.000 0.252 135 Q C -0.433 175.547 176.000 -0.032 0.000 0.915 135 Q CA -0.160 55.622 55.803 -0.036 0.000 0.915 135 Q CB 1.190 29.924 28.738 -0.007 0.000 1.204 135 Q HN 0.727 nan 8.270 nan 0.000 0.421 136 c N 1.721 120.306 118.600 -0.027 0.000 3.044 136 c HA 0.656 5.227 4.570 0.001 0.000 0.315 136 c C -0.615 173.482 174.090 0.013 0.000 1.320 136 c CA -0.876 55.441 56.329 -0.020 0.000 1.582 136 c CB 1.535 44.014 42.510 -0.052 0.000 2.039 136 c HN 0.760 nan 8.230 nan 0.000 0.466 137 L N 2.150 123.390 121.223 0.027 0.000 2.325 137 L HA 0.733 5.073 4.340 0.001 0.000 0.281 137 L C -0.879 176.010 176.870 0.031 0.000 1.004 137 L CA -0.076 54.794 54.840 0.050 0.000 0.823 137 L CB 0.462 42.574 42.059 0.089 0.000 1.236 137 L HN 0.594 nan 8.230 nan 0.000 0.415 138 I N 4.030 124.601 120.570 0.002 0.000 2.493 138 I HA 0.657 4.828 4.170 0.001 0.000 0.298 138 I C -0.254 175.835 176.117 -0.046 0.000 0.998 138 I CA -0.380 60.918 61.300 -0.004 0.000 1.137 138 I CB 2.032 40.030 38.000 -0.002 0.000 1.310 138 I HN 0.748 nan 8.210 nan 0.000 0.445 139 S N 3.098 118.768 115.700 -0.051 0.000 2.564 139 S HA 0.997 5.467 4.470 0.001 0.000 0.274 139 S C -0.551 173.937 174.600 -0.186 0.000 1.124 139 S CA -0.759 57.337 58.200 -0.173 0.000 0.869 139 S CB 2.439 65.498 63.200 -0.235 0.000 1.105 139 S HN 1.109 nan 8.310 nan 0.000 0.472 140 G N -0.151 108.449 108.800 -0.333 0.000 2.328 140 G HA2 0.424 4.385 3.960 0.001 0.000 0.295 140 G HA3 0.424 4.385 3.960 0.001 0.000 0.295 140 G C -1.483 173.201 174.900 -0.359 0.000 1.413 140 G CA -0.789 44.141 45.100 -0.282 0.000 0.817 140 G HN 0.640 nan 8.290 nan 0.000 0.546 141 W N 1.238 122.514 121.300 -0.040 0.000 3.067 141 W HA 0.402 5.063 4.660 0.000 0.000 0.417 141 W C 0.989 177.558 176.519 0.082 0.000 1.029 141 W CA -0.193 57.093 57.345 -0.098 0.000 1.992 141 W CB 0.923 30.129 29.460 -0.422 0.000 1.122 141 W HN 0.799 nan 8.180 nan 0.000 0.681 142 G N 1.170 110.137 108.800 0.278 0.000 2.621 142 G HA2 -0.044 3.916 3.960 0.001 0.000 0.271 142 G HA3 -0.044 3.916 3.960 0.001 0.000 0.271 142 G C -0.005 174.866 174.900 -0.049 0.000 1.236 142 G CA -0.418 44.844 45.100 0.270 0.000 0.958 142 G HN -0.017 nan 8.290 nan 0.000 0.512 143 N N -0.942 117.535 118.700 -0.372 0.000 2.356 143 N HA 0.008 4.749 4.740 0.001 0.000 0.252 143 N C 1.431 176.784 175.510 -0.262 0.000 1.241 143 N CA 0.846 53.501 53.050 -0.659 0.000 0.861 143 N CB 0.895 39.052 38.487 -0.550 0.000 1.075 143 N HN 0.466 nan 8.380 nan 0.000 0.461 144 T N -0.885 113.536 114.554 -0.222 0.000 3.054 144 T HA 0.250 4.600 4.350 0.001 0.000 0.255 144 T C 0.089 174.742 174.700 -0.078 0.000 1.035 144 T CA -0.054 61.981 62.100 -0.108 0.000 0.941 144 T CB 0.129 68.953 68.868 -0.074 0.000 1.026 144 T HN 0.188 nan 8.240 nan 0.000 0.533 145 K N 1.890 122.234 120.400 -0.093 0.000 2.221 145 K HA 0.469 4.790 4.320 0.001 0.000 0.258 145 K C 1.013 177.592 176.600 -0.036 0.000 0.944 145 K CA -0.232 56.023 56.287 -0.053 0.000 0.823 145 K CB 1.974 34.447 32.500 -0.045 0.000 1.113 145 K HN 0.221 nan 8.250 nan 0.000 0.431 146 S N 0.090 115.781 115.700 -0.016 0.000 2.425 146 S HA 0.028 4.499 4.470 0.001 0.000 0.225 146 S C 0.536 175.139 174.600 0.004 0.000 1.024 146 S CA 0.191 58.390 58.200 -0.001 0.000 0.951 146 S CB 0.195 63.398 63.200 0.004 0.000 0.796 146 S HN 0.353 nan 8.310 nan 0.000 0.498 147 S N 1.228 116.929 115.700 0.001 0.000 2.718 147 S HA 0.739 5.210 4.470 0.001 0.000 0.294 147 S C 0.185 174.789 174.600 0.005 0.000 1.157 147 S CA -0.255 57.950 58.200 0.007 0.000 1.121 147 S CB 0.879 64.084 63.200 0.008 0.000 1.015 147 S HN 1.069 nan 8.310 nan 0.000 0.479 148 G N 2.182 110.989 108.800 0.010 0.000 2.396 148 G HA2 0.063 4.023 3.960 0.001 0.000 0.254 148 G HA3 0.063 4.023 3.960 0.001 0.000 0.254 148 G C -1.007 173.899 174.900 0.010 0.000 1.248 148 G CA -0.788 44.320 45.100 0.015 0.000 1.033 148 G HN 0.670 nan 8.290 nan 0.000 0.502 149 T N -0.002 114.565 114.554 0.021 0.000 2.921 149 T HA 0.716 5.067 4.350 0.001 0.000 0.297 149 T C -0.636 174.078 174.700 0.023 0.000 1.013 149 T CA 0.264 62.380 62.100 0.026 0.000 0.990 149 T CB 1.652 70.596 68.868 0.126 0.000 1.023 149 T HN 1.529 nan 8.240 nan 0.000 0.447 150 S N 2.509 118.170 115.700 -0.066 0.000 2.461 150 S HA 0.430 4.901 4.470 0.001 0.000 0.245 150 S C -1.725 172.811 174.600 -0.106 0.000 1.039 150 S CA -0.594 57.597 58.200 -0.014 0.000 1.077 150 S CB 0.190 63.380 63.200 -0.016 0.000 1.171 150 S HN 0.574 nan 8.310 nan 0.000 0.433 151 Y N 4.916 125.252 120.300 0.059 0.000 2.320 151 Y HA 0.492 5.042 4.550 0.001 0.000 0.334 151 Y C -1.483 174.462 175.900 0.074 0.000 1.055 151 Y CA -1.318 56.828 58.100 0.077 0.000 1.143 151 Y CB 1.034 39.547 38.460 0.088 0.000 1.193 151 Y HN 0.470 nan 8.280 nan 0.000 0.477 152 P HA 0.180 nan 4.420 nan 0.000 0.279 152 P C -0.621 176.810 177.300 0.218 0.000 1.252 152 P CA -0.345 62.851 63.100 0.161 0.000 0.811 152 P CB 1.860 33.624 31.700 0.107 0.000 1.035 153 D N -0.473 120.033 120.400 0.176 0.000 2.355 153 D HA 0.051 4.692 4.640 0.001 0.000 0.206 153 D C 0.729 177.189 176.300 0.267 0.000 1.010 153 D CA 0.685 54.780 54.000 0.159 0.000 0.875 153 D CB 0.495 41.350 40.800 0.091 0.000 0.966 153 D HN 0.253 nan 8.370 nan 0.000 0.512 154 V N -0.190 119.878 119.914 0.257 0.000 2.732 154 V HA 0.424 4.544 4.120 0.001 0.000 0.310 154 V C 0.078 176.237 176.094 0.109 0.000 1.053 154 V CA -1.293 61.162 62.300 0.259 0.000 0.957 154 V CB 1.951 33.843 31.823 0.115 0.000 1.018 154 V HN -0.152 nan 8.190 nan 0.000 0.452 155 L N 3.611 124.773 121.223 -0.102 0.000 2.499 155 L HA 0.336 4.676 4.340 0.001 0.000 0.273 155 L C 0.256 176.865 176.870 -0.436 0.000 1.195 155 L CA 0.855 55.263 54.840 -0.719 0.000 0.882 155 L CB -0.176 41.439 42.059 -0.740 0.000 1.133 155 L HN 0.738 nan 8.230 nan 0.000 0.483 156 K N 4.035 124.154 120.400 -0.470 0.000 2.156 156 K HA 0.517 4.837 4.320 0.001 0.000 0.250 156 K C -1.007 175.333 176.600 -0.433 0.000 0.955 156 K CA -0.428 55.644 56.287 -0.358 0.000 0.855 156 K CB 1.677 34.032 32.500 -0.242 0.000 1.101 156 K HN 0.606 nan 8.250 nan 0.000 0.434 157 c N 1.692 119.926 118.600 -0.609 0.000 2.707 157 c HA 0.709 5.280 4.570 0.001 0.000 0.313 157 c C -0.973 172.727 174.090 -0.650 0.000 1.209 157 c CA -0.793 55.112 56.329 -0.706 0.000 1.635 157 c CB 1.299 43.220 42.510 -0.982 0.000 2.206 157 c HN 0.748 nan 8.230 nan 0.000 0.485 158 L N 2.546 123.608 121.223 -0.268 0.000 2.526 158 L HA 0.496 4.837 4.340 0.001 0.000 0.263 158 L C -1.100 175.830 176.870 0.100 0.000 0.943 158 L CA -0.181 54.649 54.840 -0.016 0.000 0.859 158 L CB 1.209 43.277 42.059 0.016 0.000 1.313 158 L HN 0.631 nan 8.230 nan 0.000 0.406 159 K N 4.060 124.586 120.400 0.209 0.000 2.211 159 K HA 0.873 5.194 4.320 0.001 0.000 0.275 159 K C -0.912 175.814 176.600 0.209 0.000 1.024 159 K CA -0.405 55.989 56.287 0.179 0.000 0.887 159 K CB 1.683 34.295 32.500 0.186 0.000 1.084 159 K HN 0.711 nan 8.250 nan 0.000 0.463 160 A N 4.366 127.249 122.820 0.105 0.000 2.486 160 A HA 0.619 4.940 4.320 0.001 0.000 0.300 160 A C -2.784 174.742 177.584 -0.096 0.000 1.048 160 A CA -1.547 50.498 52.037 0.015 0.000 0.696 160 A CB 1.589 20.608 19.000 0.032 0.000 1.278 160 A HN 0.442 nan 8.150 nan 0.000 0.405 161 P HA 0.515 nan 4.420 nan 0.000 0.287 161 P C -0.647 176.573 177.300 -0.132 0.000 1.270 161 P CA -0.401 62.606 63.100 -0.156 0.000 0.844 161 P CB 1.085 32.682 31.700 -0.172 0.000 1.068 162 I N 2.176 122.682 120.570 -0.106 0.000 2.496 162 I HA 0.127 4.297 4.170 0.001 0.000 0.285 162 I C 0.752 176.838 176.117 -0.052 0.000 1.080 162 I CA -0.321 60.935 61.300 -0.072 0.000 1.404 162 I CB 0.155 38.023 38.000 -0.220 0.000 1.403 162 I HN 0.108 nan 8.210 nan 0.000 0.539 163 L N 5.461 126.692 121.223 0.013 0.000 2.360 163 L HA 0.335 4.675 4.340 0.001 0.000 0.271 163 L C 0.653 177.534 176.870 0.019 0.000 1.057 163 L CA -0.640 54.199 54.840 -0.001 0.000 0.803 163 L CB 1.447 43.511 42.059 0.007 0.000 1.207 163 L HN 0.663 nan 8.230 nan 0.000 0.445 164 S N -0.553 115.148 115.700 0.001 0.000 2.572 164 S HA 0.026 4.497 4.470 0.001 0.000 0.279 164 S C 0.499 175.119 174.600 0.033 0.000 1.341 164 S CA -0.679 57.526 58.200 0.010 0.000 1.043 164 S CB 0.984 64.183 63.200 -0.001 0.000 0.887 164 S HN 0.587 nan 8.310 nan 0.000 0.516 165 D N 2.041 122.469 120.400 0.047 0.000 2.123 165 D HA -0.128 4.513 4.640 0.001 0.000 0.196 165 D C 2.320 178.646 176.300 0.045 0.000 0.992 165 D CA 1.933 55.971 54.000 0.064 0.000 0.833 165 D CB -0.729 40.113 40.800 0.069 0.000 0.954 165 D HN 0.763 nan 8.370 nan 0.000 0.455 166 S N 0.534 116.251 115.700 0.029 0.000 2.356 166 S HA -0.193 4.278 4.470 0.001 0.000 0.223 166 S C 2.160 176.765 174.600 0.008 0.000 1.032 166 S CA 1.859 60.070 58.200 0.019 0.000 1.005 166 S CB -0.696 62.511 63.200 0.012 0.000 0.867 166 S HN 0.314 nan 8.310 nan 0.000 0.449 167 S N 0.788 116.490 115.700 0.003 0.000 2.382 167 S HA -0.138 4.333 4.470 0.001 0.000 0.228 167 S C 2.172 176.761 174.600 -0.019 0.000 1.027 167 S CA 0.876 59.071 58.200 -0.009 0.000 0.991 167 S CB -1.423 61.770 63.200 -0.011 0.000 0.823 167 S HN 0.713 nan 8.310 nan 0.000 0.469 168 c N 2.147 120.744 118.600 -0.005 0.000 2.453 168 c HA 0.098 4.668 4.570 0.001 0.000 0.277 168 c C 2.697 176.762 174.090 -0.041 0.000 1.262 168 c CA 1.095 57.413 56.329 -0.019 0.000 1.718 168 c CB -1.168 41.362 42.510 0.034 0.000 2.031 168 c HN 0.661 nan 8.230 nan 0.000 0.480 169 K N 1.285 121.690 120.400 0.008 0.000 2.057 169 K HA -0.112 4.208 4.320 0.001 0.000 0.206 169 K C 2.277 178.868 176.600 -0.016 0.000 1.050 169 K CA 1.897 58.197 56.287 0.022 0.000 0.935 169 K CB -0.295 32.238 32.500 0.056 0.000 0.715 169 K HN 0.701 nan 8.250 nan 0.000 0.439 170 S N 0.797 116.486 115.700 -0.018 0.000 2.402 170 S HA -0.080 4.390 4.470 0.001 0.000 0.229 170 S C 2.192 176.761 174.600 -0.051 0.000 1.021 170 S CA 0.937 59.123 58.200 -0.024 0.000 0.974 170 S CB -0.149 63.042 63.200 -0.015 0.000 0.800 170 S HN 0.289 nan 8.310 nan 0.000 0.484 171 A N 1.671 124.444 122.820 -0.079 0.000 1.943 171 A HA 0.189 4.510 4.320 0.001 0.000 0.213 171 A C 2.392 179.866 177.584 -0.183 0.000 1.181 171 A CA 1.230 53.203 52.037 -0.106 0.000 0.653 171 A CB -0.624 18.318 19.000 -0.097 0.000 0.833 171 A HN 0.765 nan 8.150 nan 0.000 0.451 172 S N -2.668 112.855 115.700 -0.293 0.000 2.492 172 S HA 0.156 4.626 4.470 0.001 0.000 0.218 172 S C 0.878 175.256 174.600 -0.371 0.000 1.016 172 S CA 0.992 58.848 58.200 -0.573 0.000 0.916 172 S CB -0.038 62.387 63.200 -1.291 0.000 0.791 172 S HN 0.760 nan 8.310 nan 0.000 0.513 173 S N 0.229 115.846 115.700 -0.137 0.000 3.261 173 S HA -0.148 4.323 4.470 0.001 0.000 0.287 173 S C 0.037 174.760 174.600 0.204 0.000 1.281 173 S CA 0.390 58.606 58.200 0.027 0.000 1.053 173 S CB -2.467 60.750 63.200 0.029 0.000 1.251 173 S HN 0.713 nan 8.310 nan 0.000 0.659 174 F N 1.318 121.318 119.950 0.084 0.000 2.506 174 F HA 0.205 4.732 4.527 0.001 0.000 0.351 174 F C 1.117 177.011 175.800 0.158 0.000 1.136 174 F CA -0.625 57.473 58.000 0.164 0.000 1.298 174 F CB 0.353 39.447 39.000 0.157 0.000 1.145 174 F HN 0.110 nan 8.300 nan 0.000 0.593 175 I N 5.042 125.833 120.570 0.368 0.000 2.287 175 I HA 0.182 4.352 4.170 0.001 0.000 0.290 175 I C 0.033 176.309 176.117 0.264 0.000 1.069 175 I CA -0.175 61.252 61.300 0.212 0.000 1.237 175 I CB 0.048 38.099 38.000 0.085 0.000 1.418 175 I HN 0.278 nan 8.210 nan 0.000 0.481 176 I N 5.526 126.242 120.570 0.242 0.000 2.525 176 I HA 0.398 4.569 4.170 0.001 0.000 0.301 176 I C 0.829 177.044 176.117 0.163 0.000 0.992 176 I CA -0.379 61.065 61.300 0.240 0.000 1.162 176 I CB 2.074 40.201 38.000 0.212 0.000 1.332 176 I HN 0.479 nan 8.210 nan 0.000 0.458 177 T N -0.274 114.376 114.554 0.160 0.000 2.938 177 T HA 0.278 4.628 4.350 0.001 0.000 0.285 177 T C 1.033 175.803 174.700 0.117 0.000 1.028 177 T CA -0.169 62.000 62.100 0.116 0.000 1.005 177 T CB 1.359 70.288 68.868 0.101 0.000 1.157 177 T HN 0.587 nan 8.240 nan 0.000 0.550 178 S N 0.168 115.919 115.700 0.086 0.000 2.547 178 S HA -0.050 4.421 4.470 0.001 0.000 0.235 178 S C 0.905 175.562 174.600 0.094 0.000 0.980 178 S CA 0.213 58.459 58.200 0.078 0.000 0.941 178 S CB -0.686 62.538 63.200 0.040 0.000 0.763 178 S HN 0.687 nan 8.310 nan 0.000 0.532 179 N N 0.910 119.680 118.700 0.118 0.000 2.251 179 N HA 0.386 5.126 4.740 0.001 0.000 0.217 179 N C -0.409 175.240 175.510 0.231 0.000 1.124 179 N CA 0.243 53.394 53.050 0.167 0.000 0.843 179 N CB 0.294 38.896 38.487 0.191 0.000 1.024 179 N HN 0.546 nan 8.380 nan 0.000 0.501 180 M N 0.090 119.817 119.600 0.211 0.000 2.575 180 M HA 0.496 4.976 4.480 0.001 0.000 0.284 180 M C -1.393 175.055 176.300 0.247 0.000 1.253 180 M CA -1.045 54.359 55.300 0.172 0.000 0.861 180 M CB 2.647 35.342 32.600 0.159 0.000 1.733 180 M HN -0.052 nan 8.290 nan 0.000 0.462 181 F N -1.113 118.913 119.950 0.128 0.000 2.654 181 F HA 0.851 5.378 4.527 0.001 0.000 0.308 181 F C -1.598 174.282 175.800 0.134 0.000 1.108 181 F CA -1.356 56.709 58.000 0.108 0.000 0.957 181 F CB 0.716 39.771 39.000 0.092 0.000 1.309 181 F HN 0.590 nan 8.300 nan 0.000 0.446 182 c N 1.907 120.720 118.600 0.354 0.000 2.365 182 c HA 0.976 5.546 4.570 0.001 0.000 0.349 182 c C 0.054 174.370 174.090 0.375 0.000 1.191 182 c CA -0.321 56.160 56.329 0.252 0.000 2.114 182 c CB 0.725 43.311 42.510 0.127 0.000 2.367 182 c HN 1.150 nan 8.230 nan 0.000 0.530 183 A N 1.372 124.394 122.820 0.336 0.000 2.497 183 A HA 0.644 4.964 4.320 0.001 0.000 0.280 183 A C -1.537 176.120 177.584 0.121 0.000 1.065 183 A CA -0.376 51.769 52.037 0.179 0.000 0.781 183 A CB 0.247 19.296 19.000 0.082 0.000 1.289 183 A HN 0.754 nan 8.150 nan 0.000 0.415 184 Y N 2.802 123.129 120.300 0.044 0.000 2.350 184 Y HA 0.336 4.887 4.550 0.001 0.000 0.340 184 Y C 1.343 177.250 175.900 0.011 0.000 1.006 184 Y CA -0.660 57.454 58.100 0.025 0.000 1.166 184 Y CB 1.066 39.539 38.460 0.023 0.000 1.168 184 Y HN 0.634 nan 8.280 nan 0.000 0.502 185 L N 2.118 123.400 121.223 0.099 0.000 2.265 185 L HA -0.159 4.181 4.340 0.001 0.000 0.215 185 L C 2.138 179.042 176.870 0.056 0.000 1.117 185 L CA 1.104 55.971 54.840 0.045 0.000 0.782 185 L CB -0.165 41.899 42.059 0.008 0.000 0.914 185 L HN 0.727 nan 8.230 nan 0.000 0.441 186 E N 1.192 121.448 120.200 0.093 0.000 2.482 186 E HA 0.017 4.367 4.350 0.001 0.000 0.196 186 E C 0.812 177.444 176.600 0.053 0.000 1.047 186 E CA 0.712 57.149 56.400 0.062 0.000 0.869 186 E CB -0.124 29.613 29.700 0.061 0.000 0.836 186 E HN 0.296 nan 8.360 nan 0.000 0.520 187 G N 2.055 110.905 108.800 0.083 0.000 3.396 187 G HA2 -0.261 3.700 3.960 0.001 0.000 0.682 187 G HA3 -0.261 3.700 3.960 0.001 0.000 0.682 187 G C -0.702 174.214 174.900 0.027 0.000 0.924 187 G CA -0.017 45.121 45.100 0.062 0.000 0.770 187 G HN 0.256 nan 8.290 nan 0.000 0.484 188 K N 0.543 120.926 120.400 -0.028 0.000 7.219 188 K HA -0.027 4.294 4.320 0.001 0.000 0.683 188 K C -0.278 176.410 176.600 0.146 0.000 2.548 188 K CA 1.620 57.907 56.287 0.000 0.000 1.868 188 K CB -0.087 32.302 32.500 -0.184 0.000 1.932 188 K HN 1.159 nan 8.250 nan 0.000 0.297 189 D N -0.382 120.090 120.400 0.119 0.000 2.755 189 D HA 0.585 5.225 4.640 0.001 0.000 0.277 189 D C -1.425 174.944 176.300 0.116 0.000 1.261 189 D CA 0.242 54.331 54.000 0.147 0.000 0.759 189 D CB 1.193 42.064 40.800 0.118 0.000 1.279 189 D HN 0.475 nan 8.370 nan 0.000 0.420 190 A N -0.129 122.779 122.820 0.147 0.000 2.240 190 A HA 0.790 5.110 4.320 0.001 0.000 0.292 190 A C -0.001 177.634 177.584 0.084 0.000 1.121 190 A CA -0.056 52.059 52.037 0.129 0.000 0.851 190 A CB 0.709 19.830 19.000 0.202 0.000 1.167 190 A HN 0.722 nan 8.150 nan 0.000 0.503 191 c N -2.257 116.395 118.600 0.086 0.000 3.293 191 c HA 0.448 5.018 4.570 0.001 0.000 0.362 191 c C -0.923 173.244 174.090 0.127 0.000 1.539 191 c CA -0.603 55.771 56.329 0.075 0.000 1.201 191 c CB 0.635 43.161 42.510 0.028 0.000 1.770 191 c HN 0.939 nan 8.230 nan 0.000 0.440 192 Q N 0.595 120.480 119.800 0.142 0.000 2.315 192 Q HA 0.379 4.719 4.340 0.001 0.000 0.289 192 Q C 1.049 177.243 176.000 0.324 0.000 1.044 192 Q CA 1.540 57.478 55.803 0.227 0.000 0.920 192 Q CB 0.493 29.370 28.738 0.232 0.000 1.214 192 Q HN 1.363 nan 8.270 nan 0.000 0.392 193 G N 2.792 111.810 108.800 0.363 0.000 2.259 193 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 193 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 193 G C 0.431 175.592 174.900 0.435 0.000 1.001 193 G CA 0.132 45.514 45.100 0.470 0.000 0.627 193 G HN 0.664 nan 8.290 nan 0.000 0.501 194 D N 1.167 121.752 120.400 0.308 0.000 2.333 194 D HA 0.209 4.849 4.640 0.001 0.000 0.208 194 D C 1.353 177.789 176.300 0.226 0.000 0.984 194 D CA 0.730 54.880 54.000 0.250 0.000 0.873 194 D CB 0.083 40.990 40.800 0.178 0.000 0.935 194 D HN 0.352 nan 8.370 nan 0.000 0.521 195 S N -0.274 115.571 115.700 0.240 0.000 2.642 195 S HA 0.212 4.682 4.470 0.001 0.000 0.308 195 S C 1.582 176.239 174.600 0.095 0.000 1.255 195 S CA 0.951 59.291 58.200 0.234 0.000 1.057 195 S CB 0.592 64.013 63.200 0.368 0.000 0.785 195 S HN 0.498 nan 8.310 nan 0.000 0.500 196 G N 2.342 111.187 108.800 0.074 0.000 2.234 196 G HA2 -0.208 3.752 3.960 0.001 0.000 0.260 196 G HA3 -0.208 3.752 3.960 0.001 0.000 0.260 196 G C 0.464 175.416 174.900 0.086 0.000 0.987 196 G CA 0.059 45.171 45.100 0.020 0.000 0.625 196 G HN 1.163 nan 8.290 nan 0.000 0.532 197 G N 0.860 109.740 108.800 0.133 0.000 2.667 197 G HA2 0.539 4.500 3.960 0.001 0.000 0.250 197 G HA3 0.539 4.500 3.960 0.001 0.000 0.250 197 G C -1.673 173.322 174.900 0.158 0.000 1.212 197 G CA -0.051 45.139 45.100 0.149 0.000 0.874 197 G HN 0.393 nan 8.290 nan 0.000 0.561 198 P HA 0.333 nan 4.420 nan 0.000 0.281 198 P C -0.870 176.503 177.300 0.121 0.000 1.249 198 P CA -0.420 62.776 63.100 0.161 0.000 0.810 198 P CB 1.920 33.770 31.700 0.250 0.000 1.008 199 V N 3.214 123.177 119.914 0.081 0.000 2.357 199 V HA 0.177 4.297 4.120 0.001 0.000 0.281 199 V C 0.124 176.233 176.094 0.025 0.000 1.015 199 V CA -0.634 61.678 62.300 0.020 0.000 0.827 199 V CB 1.757 33.561 31.823 -0.032 0.000 1.018 199 V HN 0.267 nan 8.190 nan 0.000 0.432 200 V N 4.041 123.962 119.914 0.012 0.000 2.398 200 V HA 0.505 4.625 4.120 0.001 0.000 0.286 200 V C -0.141 175.942 176.094 -0.019 0.000 1.026 200 V CA -0.310 61.971 62.300 -0.031 0.000 0.868 200 V CB 1.569 33.351 31.823 -0.068 0.000 0.982 200 V HN 0.968 nan 8.190 nan 0.000 0.443 201 c N 2.518 121.095 118.600 -0.039 0.000 2.431 201 c HA 0.579 5.149 4.570 0.001 0.000 0.321 201 c C 0.868 174.933 174.090 -0.042 0.000 1.202 201 c CA -0.857 55.446 56.329 -0.043 0.000 1.398 201 c CB 0.625 43.090 42.510 -0.075 0.000 2.047 201 c HN 0.989 nan 8.230 nan 0.000 0.465 202 S N 1.130 116.813 115.700 -0.029 0.000 3.641 202 S HA -0.108 4.362 4.470 0.001 0.000 0.346 202 S C 1.246 175.831 174.600 -0.025 0.000 1.074 202 S CA 1.708 59.893 58.200 -0.025 0.000 1.026 202 S CB -1.499 61.681 63.200 -0.033 0.000 0.908 202 S HN 2.551 nan 8.310 nan 0.000 0.479 203 G N -0.698 108.088 108.800 -0.024 0.000 2.168 203 G HA2 -0.336 3.624 3.960 0.001 0.000 0.263 203 G HA3 -0.336 3.624 3.960 0.001 0.000 0.263 203 G C 0.013 174.874 174.900 -0.066 0.000 0.977 203 G CA 0.972 46.053 45.100 -0.033 0.000 0.659 203 G HN 0.594 nan 8.290 nan 0.000 0.533 210 Q N 2.305 122.137 119.800 0.054 0.000 2.396 210 Q HA 0.510 4.850 4.340 0.001 0.000 0.209 210 Q C 0.599 176.791 176.000 0.319 0.000 0.906 210 Q CA 0.803 56.675 55.803 0.114 0.000 0.927 210 Q CB 1.804 30.539 28.738 -0.005 0.000 1.069 210 Q HN 0.769 nan 8.270 nan 0.000 0.523 211 G N 0.078 109.057 108.800 0.297 0.000 2.695 211 G HA2 0.672 4.633 3.960 0.001 0.000 0.290 211 G HA3 0.672 4.633 3.960 0.001 0.000 0.290 211 G C -1.433 173.586 174.900 0.198 0.000 1.410 211 G CA -0.572 44.723 45.100 0.326 0.000 0.844 211 G HN 0.018 nan 8.290 nan 0.000 0.478 212 I N 0.524 121.210 120.570 0.193 0.000 2.498 212 I HA 0.257 4.427 4.170 0.001 0.000 0.290 212 I C -0.087 176.185 176.117 0.259 0.000 1.032 212 I CA -1.086 60.325 61.300 0.184 0.000 1.073 212 I CB 2.482 40.551 38.000 0.115 0.000 1.251 212 I HN 0.159 nan 8.210 nan 0.000 0.426 213 V N 5.199 125.286 119.914 0.288 0.000 2.434 213 V HA -0.037 4.083 4.120 0.001 0.000 0.281 213 V C 0.907 177.095 176.094 0.155 0.000 1.005 213 V CA 0.725 63.166 62.300 0.235 0.000 1.089 213 V CB 0.607 32.576 31.823 0.244 0.000 0.978 213 V HN 0.962 nan 8.190 nan 0.000 0.474 214 S N 5.505 121.202 115.700 -0.004 0.000 2.694 214 S HA 0.305 4.775 4.470 0.001 0.000 0.225 214 S C 0.190 174.973 174.600 0.305 0.000 1.012 214 S CA 0.151 58.503 58.200 0.252 0.000 0.896 214 S CB 0.423 63.778 63.200 0.259 0.000 0.838 214 S HN 0.879 nan 8.310 nan 0.000 0.604 215 W N -0.578 120.614 121.300 -0.181 0.000 2.874 215 W HA 0.621 5.281 4.660 0.000 0.000 0.403 215 W C -0.346 175.986 176.519 -0.312 0.000 1.144 215 W CA -0.401 56.787 57.345 -0.261 0.000 1.175 215 W CB 0.234 29.448 29.460 -0.410 0.000 1.483 215 W HN 0.537 nan 8.180 nan 0.000 0.591 216 G N 0.094 108.869 108.800 -0.042 0.000 2.340 216 G HA2 0.433 4.394 3.960 0.001 0.000 0.299 216 G HA3 0.433 4.394 3.960 0.001 0.000 0.299 216 G C -2.069 172.861 174.900 0.051 0.000 1.291 216 G CA -0.049 44.929 45.100 -0.204 0.000 0.841 216 G HN 0.699 nan 8.290 nan 0.000 0.500 220 c N 0.903 119.535 118.600 0.053 0.000 3.246 220 c HA 0.779 5.349 4.570 0.001 0.000 0.204 220 c C -0.504 173.613 174.090 0.044 0.000 1.879 220 c CA -0.619 55.739 56.329 0.047 0.000 1.318 220 c CB -0.728 41.802 42.510 0.033 0.000 2.288 220 c HN 0.615 nan 8.230 nan 0.000 0.530 221 Q N 0.281 120.109 119.800 0.047 0.000 2.889 221 Q HA 0.156 4.497 4.340 0.001 0.000 0.262 221 Q C -1.115 174.901 176.000 0.026 0.000 0.966 221 Q CA -0.423 55.401 55.803 0.035 0.000 0.858 221 Q CB 1.021 29.783 28.738 0.041 0.000 1.845 221 Q HN 0.574 nan 8.270 nan 0.000 0.464 222 K N 1.745 122.154 120.400 0.014 0.000 2.448 222 K HA 0.091 4.411 4.320 0.001 0.000 0.278 222 K C 0.104 176.691 176.600 -0.022 0.000 1.009 222 K CA 0.383 56.673 56.287 0.005 0.000 0.995 222 K CB 0.247 32.748 32.500 0.003 0.000 0.917 222 K HN 0.583 nan 8.250 nan 0.000 0.481 223 N N 2.248 120.927 118.700 -0.035 0.000 2.741 223 N HA -0.157 4.583 4.740 0.001 0.000 0.251 223 N C -1.281 174.121 175.510 -0.181 0.000 1.112 223 N CA 1.025 54.019 53.050 -0.093 0.000 0.750 223 N CB -0.445 37.986 38.487 -0.092 0.000 1.119 223 N HN 0.578 nan 8.380 nan 0.000 0.561 224 K N 0.004 120.335 120.400 -0.116 0.000 2.753 224 K HA 0.311 4.631 4.320 0.001 0.000 0.185 224 K C -2.363 174.246 176.600 0.014 0.000 1.071 224 K CA -1.064 55.148 56.287 -0.125 0.000 0.999 224 K CB 2.220 34.735 32.500 0.026 0.000 1.244 224 K HN 0.135 nan 8.250 nan 0.000 0.594 225 P HA 0.124 nan 4.420 nan 0.000 0.276 225 P C 0.356 177.697 177.300 0.068 0.000 1.261 225 P CA -0.212 62.925 63.100 0.060 0.000 0.800 225 P CB 0.927 32.649 31.700 0.037 0.000 1.066 226 G N -0.293 108.534 108.800 0.046 0.000 2.467 226 G HA2 0.430 4.390 3.960 0.001 0.000 0.257 226 G HA3 0.430 4.390 3.960 0.001 0.000 0.257 226 G C -0.578 174.044 174.900 -0.463 0.000 1.227 226 G CA -0.394 44.585 45.100 -0.200 0.000 0.835 226 G HN 0.336 nan 8.290 nan 0.000 0.556 227 V N 1.671 121.000 119.914 -0.974 0.000 2.513 227 V HA 0.497 4.617 4.120 0.001 0.000 0.299 227 V C -0.939 174.430 176.094 -1.208 0.000 1.035 227 V CA -0.598 61.089 62.300 -1.022 0.000 0.889 227 V CB 1.015 31.850 31.823 -1.646 0.000 0.988 227 V HN 0.644 nan 8.190 nan 0.000 0.440 228 Y N 0.550 120.499 120.300 -0.584 0.000 2.499 228 Y HA 0.479 5.029 4.550 0.001 0.000 0.347 228 Y C 0.707 176.310 175.900 -0.494 0.000 0.987 228 Y CA -0.890 56.855 58.100 -0.591 0.000 1.044 228 Y CB 1.895 39.783 38.460 -0.954 0.000 1.245 228 Y HN 0.527 nan 8.280 nan 0.000 0.461 229 T N 2.694 117.216 114.554 -0.054 0.000 2.870 229 T HA 0.055 4.405 4.350 0.001 0.000 0.300 229 T C 0.032 174.837 174.700 0.175 0.000 0.989 229 T CA -0.472 61.674 62.100 0.077 0.000 1.139 229 T CB 0.176 69.086 68.868 0.071 0.000 0.920 229 T HN 0.391 nan 8.240 nan 0.000 0.537 230 K N 4.145 124.747 120.400 0.336 0.000 2.183 230 K HA 0.196 4.516 4.320 0.001 0.000 0.272 230 K C 1.046 177.917 176.600 0.451 0.000 1.113 230 K CA -0.341 56.244 56.287 0.497 0.000 0.949 230 K CB -0.074 32.692 32.500 0.444 0.000 1.365 230 K HN 0.388 nan 8.250 nan 0.000 0.420 231 V N 3.315 123.473 119.914 0.406 0.000 2.380 231 V HA -0.367 3.754 4.120 0.001 0.000 0.251 231 V C 2.368 178.641 176.094 0.297 0.000 1.063 231 V CA 1.992 64.514 62.300 0.371 0.000 1.055 231 V CB -1.101 30.870 31.823 0.246 0.000 0.657 231 V HN 1.004 nan 8.190 nan 0.000 0.455 232 c N 0.315 119.028 118.600 0.188 0.000 2.409 232 c HA -0.075 4.495 4.570 0.001 0.000 0.288 232 c C 2.164 176.284 174.090 0.050 0.000 1.395 232 c CA 0.651 57.040 56.329 0.099 0.000 1.792 232 c CB -1.711 40.828 42.510 0.049 0.000 1.847 232 c HN 0.576 nan 8.230 nan 0.000 0.534 233 N N -0.196 118.502 118.700 -0.004 0.000 2.467 233 N HA 0.086 4.826 4.740 0.001 0.000 0.184 233 N C 0.556 175.807 175.510 -0.432 0.000 1.106 233 N CA 0.819 53.713 53.050 -0.259 0.000 0.892 233 N CB -0.289 37.937 38.487 -0.435 0.000 0.969 233 N HN 0.773 nan 8.380 nan 0.000 0.454 234 Y N -1.331 119.055 120.300 0.144 0.000 2.500 234 Y HA 0.263 4.813 4.550 0.000 0.000 0.246 234 Y C 1.776 177.825 175.900 0.249 0.000 1.146 234 Y CA -0.284 57.962 58.100 0.243 0.000 1.230 234 Y CB 0.202 38.840 38.460 0.297 0.000 1.214 234 Y HN -0.218 nan 8.280 nan 0.000 0.526 235 V N -0.494 119.564 119.914 0.240 0.000 2.282 235 V HA -0.339 3.781 4.120 0.001 0.000 0.249 235 V C 2.116 178.277 176.094 0.112 0.000 1.057 235 V CA 2.553 64.941 62.300 0.147 0.000 1.032 235 V CB -0.741 31.130 31.823 0.081 0.000 0.645 235 V HN 0.389 nan 8.190 nan 0.000 0.447 236 S N -1.432 114.341 115.700 0.121 0.000 2.359 236 S HA -0.272 4.199 4.470 0.001 0.000 0.224 236 S C 1.503 176.175 174.600 0.120 0.000 1.035 236 S CA 1.913 60.169 58.200 0.093 0.000 1.018 236 S CB -0.533 62.722 63.200 0.092 0.000 0.876 236 S HN 0.792 nan 8.310 nan 0.000 0.448 237 W N 2.348 123.684 121.300 0.059 0.000 2.358 237 W HA -0.053 4.608 4.660 0.001 0.000 0.303 237 W C 1.694 178.210 176.519 -0.004 0.000 1.208 237 W CA 0.925 58.303 57.345 0.055 0.000 1.274 237 W CB -0.540 29.023 29.460 0.172 0.000 1.138 237 W HN 0.190 nan 8.180 nan 0.000 0.515 238 I N 0.850 121.332 120.570 -0.147 0.000 2.142 238 I HA -0.362 3.808 4.170 0.001 0.000 0.240 238 I C 2.488 178.322 176.117 -0.472 0.000 1.078 238 I CA 1.843 62.867 61.300 -0.460 0.000 1.343 238 I CB -0.671 37.247 38.000 -0.137 0.000 1.046 238 I HN -0.063 nan 8.210 nan 0.000 0.405 239 K N 0.440 120.685 120.400 -0.258 0.000 2.032 239 K HA -0.237 4.083 4.320 0.001 0.000 0.209 239 K C 2.168 178.611 176.600 -0.261 0.000 1.048 239 K CA 1.575 57.725 56.287 -0.229 0.000 0.927 239 K CB -0.238 32.192 32.500 -0.116 0.000 0.712 239 K HN 0.420 nan 8.250 nan 0.000 0.441 240 Q N -0.110 119.551 119.800 -0.232 0.000 2.124 240 Q HA -0.116 4.224 4.340 0.001 0.000 0.202 240 Q C 2.104 177.928 176.000 -0.293 0.000 0.977 240 Q CA 1.655 57.338 55.803 -0.200 0.000 0.850 240 Q CB -0.124 28.542 28.738 -0.120 0.000 0.901 240 Q HN 0.310 nan 8.270 nan 0.000 0.429 241 T N 1.950 116.202 114.554 -0.503 0.000 2.737 241 T HA -0.112 4.238 4.350 0.001 0.000 0.265 241 T C 1.998 176.347 174.700 -0.584 0.000 1.038 241 T CA 1.407 63.157 62.100 -0.584 0.000 1.144 241 T CB -0.280 67.992 68.868 -0.994 0.000 0.866 241 T HN 0.457 nan 8.240 nan 0.000 0.434 242 I N 0.275 120.370 120.570 -0.792 0.000 2.394 242 I HA 0.058 4.228 4.170 0.001 0.000 0.251 242 I C 2.646 178.582 176.117 -0.301 0.000 1.136 242 I CA 1.210 61.952 61.300 -0.931 0.000 1.425 242 I CB -0.630 36.672 38.000 -1.163 0.000 1.079 242 I HN 0.104 nan 8.210 nan 0.000 0.425 243 A N 1.091 123.771 122.820 -0.234 0.000 1.968 243 A HA -0.035 4.285 4.320 0.001 0.000 0.217 243 A C 2.264 179.822 177.584 -0.042 0.000 1.169 243 A CA 1.712 53.691 52.037 -0.097 0.000 0.638 243 A CB -0.549 18.393 19.000 -0.097 0.000 0.812 243 A HN 0.522 nan 8.150 nan 0.000 0.446 244 S N 0.008 115.669 115.700 -0.065 0.000 2.577 244 S HA 0.186 4.656 4.470 0.001 0.000 0.219 244 S C 0.396 175.018 174.600 0.036 0.000 0.962 244 S CA -0.485 57.704 58.200 -0.018 0.000 0.921 244 S CB -0.075 63.102 63.200 -0.038 0.000 0.789 244 S HN 0.570 nan 8.310 nan 0.000 0.497 245 N N 0.000 118.761 118.700 0.101 0.000 1.763 245 N HA 0.000 4.740 4.740 0.001 0.000 0.220 245 N CA 0.000 53.183 53.050 0.221 0.000 0.885 245 N CB 0.000 38.680 38.487 0.321 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667