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 1btw_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQR DATA SEQUENCE LXXGEDNINV 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 0.000 176.107 176.117 -0.017 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.959 38.000 -0.068 0.000 1.214 17 V N 4.872 124.788 119.914 0.003 0.000 2.483 17 V HA 0.411 nan 4.120 nan 0.000 0.295 17 V C 0.032 176.125 176.094 -0.001 0.000 1.035 17 V CA -1.542 60.756 62.300 -0.004 0.000 0.896 17 V CB 1.437 33.265 31.823 0.008 0.000 0.986 17 V HN 0.922 9.126 8.190 0.024 0.000 0.447 18 G N 6.378 115.171 108.800 -0.011 0.000 2.160 18 G HA2 -0.386 nan 3.960 nan 0.000 0.251 18 G HA3 -0.386 nan 3.960 nan 0.000 0.251 18 G C -1.008 173.894 174.900 0.003 0.000 1.008 18 G CA 0.561 45.651 45.100 -0.017 0.000 0.724 18 G HN 0.665 8.947 8.290 -0.014 0.000 0.514 19 G N -1.314 107.485 108.800 -0.001 0.000 2.736 19 G HA2 0.657 nan 3.960 nan 0.000 0.229 19 G HA3 0.657 nan 3.960 nan 0.000 0.229 19 G C -1.636 173.300 174.900 0.060 0.000 1.380 19 G CA -1.397 43.702 45.100 -0.003 0.000 1.040 19 G HN -0.622 7.658 8.290 -0.017 0.000 0.568 20 Y N -6.614 113.664 120.300 -0.037 0.000 2.581 20 Y HA 0.372 nan 4.550 nan 0.000 0.345 20 Y C -1.374 174.498 175.900 -0.045 0.000 1.036 20 Y CA -2.690 55.388 58.100 -0.036 0.000 1.042 20 Y CB 1.161 39.602 38.460 -0.030 0.000 1.289 20 Y HN -0.072 7.942 8.280 -0.445 0.000 0.471 21 T N 2.428 117.027 114.554 0.075 0.000 2.867 21 T HA -0.036 nan 4.350 nan 0.000 0.297 21 T C 0.161 174.870 174.700 0.015 0.000 0.989 21 T CA 0.948 63.046 62.100 -0.003 0.000 1.159 21 T CB -0.722 68.167 68.868 0.036 0.000 0.928 21 T HN -0.076 8.246 8.240 0.137 0.000 0.538 22 c N 5.113 123.643 118.600 -0.118 0.000 2.429 22 c HA -0.065 nan 4.570 nan 0.000 0.277 22 c C 0.549 174.657 174.090 0.029 0.000 1.262 22 c CA 1.021 57.303 56.329 -0.078 0.000 1.733 22 c CB 0.188 42.591 42.510 -0.177 0.000 2.010 22 c HN 0.187 8.304 8.230 -0.189 0.000 0.483 23 G N -2.163 106.641 108.800 0.006 0.000 3.069 23 G HA2 -0.249 nan 3.960 nan 0.000 0.686 23 G HA3 -0.249 nan 3.960 nan 0.000 0.686 23 G C -2.237 172.662 174.900 -0.002 0.000 1.161 23 G CA -0.745 44.365 45.100 0.017 0.000 0.804 23 G HN -0.391 7.871 8.290 -0.016 0.018 0.608 24 A N 3.225 126.051 122.820 0.010 0.000 2.524 24 A HA -0.114 nan 4.320 nan 0.000 0.250 24 A C 0.216 177.802 177.584 0.003 0.000 1.078 24 A CA 0.871 52.917 52.037 0.015 0.000 0.761 24 A CB -0.255 18.761 19.000 0.026 0.000 1.012 24 A HN 0.360 8.520 8.150 0.017 0.000 0.500 25 N N -0.324 118.374 118.700 -0.003 0.000 2.714 25 N HA -0.356 nan 4.740 nan 0.000 0.250 25 N C 0.187 175.671 175.510 -0.044 0.000 1.117 25 N CA 1.254 54.293 53.050 -0.019 0.000 0.719 25 N CB -1.139 37.348 38.487 0.000 0.000 1.081 25 N HN 0.427 8.812 8.380 0.007 0.000 0.557 26 T N -7.780 106.741 114.554 -0.056 0.000 3.113 26 T HA -0.070 nan 4.350 nan 0.000 0.256 26 T C 0.347 174.978 174.700 -0.115 0.000 1.131 26 T CA 1.657 63.725 62.100 -0.053 0.000 1.074 26 T CB 0.589 69.443 68.868 -0.023 0.000 0.944 26 T HN -0.210 7.959 8.240 -0.053 0.039 0.516 27 V N 2.652 122.435 119.914 -0.218 0.000 2.260 27 V HA 0.443 nan 4.120 nan 0.000 0.263 27 V C -1.374 174.389 176.094 -0.551 0.000 1.036 27 V CA -3.442 58.568 62.300 -0.483 0.000 0.874 27 V CB -0.450 31.096 31.823 -0.463 0.000 1.116 27 V HN -0.078 7.947 8.190 -0.180 0.057 0.454 28 P HA 0.044 nan 4.420 nan 0.000 0.237 28 P C 0.060 177.302 177.300 -0.096 0.000 1.178 28 P CA 1.637 64.640 63.100 -0.162 0.000 0.766 28 P CB -0.189 31.490 31.700 -0.035 0.000 0.876 29 Y N -5.235 115.089 120.300 0.041 0.000 2.462 29 Y HA 0.210 nan 4.550 nan 0.000 0.261 29 Y C -0.824 175.113 175.900 0.061 0.000 1.146 29 Y CA -3.218 54.911 58.100 0.049 0.000 1.283 29 Y CB -1.441 37.043 38.460 0.040 0.000 1.090 29 Y HN -0.340 7.251 8.280 -1.041 0.065 0.526 30 Q N 1.818 121.556 119.800 -0.103 0.000 2.314 30 Q HA 0.089 nan 4.340 nan 0.000 0.258 30 Q C -1.358 174.743 176.000 0.168 0.000 0.954 30 Q CA 0.330 56.161 55.803 0.047 0.000 0.890 30 Q CB 0.831 29.491 28.738 -0.132 0.000 1.210 30 Q HN -0.663 7.348 8.270 -0.333 0.059 0.410 31 V N -0.138 119.905 119.914 0.216 0.000 3.046 31 V HA 0.832 nan 4.120 nan 0.000 0.316 31 V C -2.012 174.227 176.094 0.242 0.000 1.104 31 V CA -3.518 58.892 62.300 0.184 0.000 1.006 31 V CB 3.050 34.926 31.823 0.089 0.000 1.058 31 V HN -0.186 8.130 8.190 0.211 0.000 0.440 32 S N -0.494 115.238 115.700 0.054 0.000 2.473 32 S HA 0.608 nan 4.470 nan 0.000 0.307 32 S C -1.180 173.274 174.600 -0.245 0.000 1.094 32 S CA -1.977 56.181 58.200 -0.069 0.000 1.070 32 S CB 1.592 64.535 63.200 -0.427 0.000 1.019 32 S HN 0.075 8.376 8.310 -0.015 0.000 0.480 33 L N 6.090 127.028 121.223 -0.476 0.000 2.307 33 L HA 0.669 nan 4.340 nan 0.000 0.282 33 L C -1.826 174.485 176.870 -0.932 0.000 1.051 33 L CA -0.882 53.547 54.840 -0.685 0.000 0.804 33 L CB 0.881 42.397 42.059 -0.906 0.000 1.197 33 L HN 0.764 8.668 8.230 -0.543 0.000 0.431 38 G N -0.538 108.162 108.800 -0.165 0.000 2.175 38 G HA2 -0.247 nan 3.960 nan 0.000 0.244 38 G HA3 -0.247 nan 3.960 nan 0.000 0.244 38 G C -1.648 173.324 174.900 0.120 0.000 0.982 38 G CA 0.147 45.250 45.100 0.004 0.000 0.641 38 G HN -0.118 8.333 8.290 -0.188 -0.273 0.527 39 Y N -8.176 112.106 120.300 -0.031 0.000 2.687 39 Y HA 0.173 nan 4.550 nan 0.000 0.338 39 Y C -2.686 173.211 175.900 -0.005 0.000 1.189 39 Y CA -2.682 55.398 58.100 -0.033 0.000 1.097 39 Y CB 0.616 39.055 38.460 -0.036 0.000 1.342 39 Y HN -0.904 7.133 8.280 -0.438 -0.020 0.461 40 H N 2.565 121.558 119.070 -0.129 0.000 2.819 40 H HA -0.037 nan 4.556 nan 0.000 0.303 40 H C -0.351 174.971 175.328 -0.010 0.000 1.058 40 H CA -0.410 55.506 56.048 -0.219 0.000 1.471 40 H CB -0.028 29.595 29.762 -0.232 0.000 1.480 40 H HN 0.186 8.547 8.280 0.135 0.000 0.517 41 F N 3.359 122.921 119.950 -0.646 0.000 2.778 41 F HA 0.353 nan 4.527 nan 0.000 0.314 41 F C -1.472 174.076 175.800 -0.421 0.000 1.073 41 F CA -0.577 57.196 58.000 -0.380 0.000 1.218 41 F CB 1.310 40.164 39.000 -0.242 0.000 1.037 41 F HN -0.220 7.443 8.300 -1.063 0.000 0.594 42 c N -0.758 117.270 118.600 -0.954 0.000 3.239 42 c HA 0.349 nan 4.570 nan 0.000 0.329 42 c C -1.204 172.718 174.090 -0.280 0.000 1.252 42 c CA -0.154 55.910 56.329 -0.442 0.000 1.323 42 c CB 4.300 46.640 42.510 -0.284 0.000 1.663 42 c HN -0.797 6.567 8.230 -1.443 0.000 0.487 43 G N -0.460 108.366 108.800 0.044 0.000 2.537 43 G HA2 0.706 nan 3.960 nan 0.000 0.297 43 G HA3 0.706 nan 3.960 nan 0.000 0.297 43 G C -2.338 172.605 174.900 0.072 0.000 1.310 43 G CA -1.210 43.997 45.100 0.179 0.000 1.027 43 G HN 0.729 8.950 8.290 0.052 0.101 0.505 44 G N -4.193 104.677 108.800 0.116 0.000 2.368 44 G HA2 0.311 nan 3.960 nan 0.000 0.293 44 G HA3 0.311 nan 3.960 nan 0.000 0.293 44 G C -2.729 172.257 174.900 0.143 0.000 1.467 44 G CA 0.433 45.588 45.100 0.092 0.000 0.804 44 G HN -0.640 7.750 8.290 0.166 0.000 0.535 45 S N -0.432 115.353 115.700 0.141 0.000 2.521 45 S HA 0.721 nan 4.470 nan 0.000 0.295 45 S C -1.803 172.892 174.600 0.158 0.000 1.098 45 S CA -0.836 57.475 58.200 0.184 0.000 0.999 45 S CB 3.310 66.592 63.200 0.136 0.000 1.034 45 S HN 0.458 8.836 8.310 0.114 0.000 0.483 46 L N 5.309 126.642 121.223 0.185 0.000 2.305 46 L HA 0.610 nan 4.340 nan 0.000 0.281 46 L C -1.208 175.741 176.870 0.132 0.000 1.085 46 L CA -0.293 54.638 54.840 0.151 0.000 0.813 46 L CB 1.405 43.553 42.059 0.148 0.000 1.157 46 L HN 0.329 8.606 8.230 0.250 0.103 0.436 47 I N 1.631 122.273 120.570 0.121 0.000 4.154 47 I HA 0.329 nan 4.170 nan 0.000 0.334 47 I C -0.946 175.224 176.117 0.089 0.000 1.371 47 I CA -0.516 60.832 61.300 0.079 0.000 1.110 47 I CB 0.611 38.639 38.000 0.047 0.000 1.085 47 I HN 0.677 8.977 8.210 0.150 0.000 0.398 48 N N -0.748 118.031 118.700 0.132 0.000 3.387 48 N HA 0.081 nan 4.740 nan 0.000 0.294 48 N C -0.525 175.063 175.510 0.130 0.000 1.519 48 N CA -0.649 52.475 53.050 0.123 0.000 0.875 48 N CB 0.537 39.102 38.487 0.130 0.000 1.657 48 N HN -0.811 7.666 8.380 0.161 0.000 0.527 49 S N -3.313 112.451 115.700 0.106 0.000 2.481 49 S HA -0.294 nan 4.470 nan 0.000 0.231 49 S C 0.841 175.470 174.600 0.047 0.000 0.996 49 S CA 2.885 61.128 58.200 0.071 0.000 0.942 49 S CB -0.006 63.224 63.200 0.050 0.000 0.768 49 S HN 0.278 8.649 8.310 0.101 0.000 0.520 50 Q N -0.334 119.507 119.800 0.067 0.000 2.189 50 Q HA 0.230 nan 4.340 nan 0.000 0.223 50 Q C -1.996 173.879 176.000 -0.210 0.000 0.828 50 Q CA -0.588 55.155 55.803 -0.100 0.000 0.967 50 Q CB 2.155 30.799 28.738 -0.156 0.000 1.139 50 Q HN -0.131 8.519 8.270 0.164 -0.281 0.497 51 W N -2.491 118.812 121.300 0.005 0.000 2.883 51 W HA 0.378 nan 4.660 nan 0.000 0.335 51 W C -1.979 174.548 176.519 0.012 0.000 1.083 51 W CA -0.706 56.639 57.345 0.000 0.000 1.233 51 W CB 3.452 32.902 29.460 -0.018 0.000 1.412 51 W HN -0.680 7.732 8.180 0.252 -0.080 0.490 52 V N 2.806 122.877 119.914 0.262 0.000 2.715 52 V HA 0.764 nan 4.120 nan 0.000 0.310 52 V C -1.828 174.372 176.094 0.176 0.000 1.054 52 V CA -1.604 60.798 62.300 0.171 0.000 0.928 52 V CB 3.217 35.101 31.823 0.102 0.000 1.007 52 V HN 0.837 9.199 8.190 0.287 0.000 0.437 53 V N 5.985 125.977 119.914 0.130 0.000 2.459 53 V HA 0.750 nan 4.120 nan 0.000 0.295 53 V C -1.845 174.300 176.094 0.085 0.000 1.029 53 V CA -1.779 60.587 62.300 0.110 0.000 0.874 53 V CB 1.999 33.875 31.823 0.088 0.000 0.985 53 V HN 0.675 8.937 8.190 0.120 0.000 0.438 54 S N 5.413 121.153 115.700 0.066 0.000 3.132 54 S HA 0.452 nan 4.470 nan 0.000 0.322 54 S C -2.207 172.384 174.600 -0.015 0.000 1.124 54 S CA -1.909 56.306 58.200 0.024 0.000 0.906 54 S CB 2.908 66.113 63.200 0.008 0.000 1.349 54 S HN 0.918 9.277 8.310 0.081 0.000 0.686 55 A N -0.255 122.512 122.820 -0.089 0.000 2.301 55 A HA 0.331 nan 4.320 nan 0.000 0.312 55 A C 0.619 178.073 177.584 -0.218 0.000 1.182 55 A CA -1.377 50.559 52.037 -0.169 0.000 0.826 55 A CB 1.187 19.991 19.000 -0.326 0.000 1.134 55 A HN 0.161 8.247 8.150 -0.107 0.000 0.501 56 A N 4.544 127.189 122.820 -0.293 0.000 1.978 56 A HA -0.214 nan 4.320 nan 0.000 0.220 56 A C 1.640 179.011 177.584 -0.355 0.000 1.170 56 A CA 3.046 54.812 52.037 -0.451 0.000 0.636 56 A CB -0.550 17.770 19.000 -1.134 0.000 0.810 56 A HN 0.667 8.654 8.150 -0.277 -0.003 0.448 57 H N -4.997 113.926 119.070 -0.245 0.000 2.563 57 H HA -0.017 nan 4.556 nan 0.000 0.272 57 H C 0.307 175.678 175.328 0.072 0.000 1.005 57 H CA 1.100 57.147 56.048 -0.002 0.000 1.171 57 H CB -1.066 28.758 29.762 0.103 0.000 1.351 57 H HN -0.044 8.368 8.280 -0.174 -0.237 0.602 58 c N -1.479 117.049 118.600 -0.119 0.000 2.799 58 c HA 0.053 nan 4.570 nan 0.000 0.267 58 c C -0.334 173.821 174.090 0.108 0.000 1.257 58 c CA 0.609 56.959 56.329 0.035 0.000 1.702 58 c CB -1.264 41.243 42.510 -0.005 0.000 1.934 58 c HN -0.036 7.900 8.230 -0.181 0.186 0.594 59 Y N 2.091 122.390 120.300 -0.002 0.000 2.810 59 Y HA -0.307 nan 4.550 nan 0.000 0.332 59 Y C -1.389 174.489 175.900 -0.038 0.000 1.243 59 Y CA 1.682 59.784 58.100 0.002 0.000 1.537 59 Y CB 0.269 38.724 38.460 -0.009 0.000 1.265 59 Y HN -0.591 7.622 8.280 0.162 0.164 0.572 60 K N 5.694 125.474 120.400 -1.032 0.000 2.617 60 K HA 0.247 nan 4.320 nan 0.000 0.293 60 K C -2.448 173.661 176.600 -0.817 0.000 1.034 60 K CA -1.384 54.373 56.287 -0.884 0.000 0.884 60 K CB 2.477 34.644 32.500 -0.556 0.000 1.541 60 K HN -0.139 7.578 8.250 -0.888 0.000 0.409 61 S N -1.668 113.763 115.700 -0.450 0.000 2.730 61 S HA 0.204 nan 4.470 nan 0.000 0.284 61 S C 0.189 174.673 174.600 -0.194 0.000 1.153 61 S CA -0.285 57.760 58.200 -0.257 0.000 0.995 61 S CB 0.907 64.040 63.200 -0.111 0.000 1.058 61 S HN -0.166 7.940 8.310 -0.339 0.000 0.552 62 G N -0.529 108.198 108.800 -0.122 0.000 2.324 62 G HA2 -0.238 nan 3.960 nan 0.000 0.292 62 G HA3 -0.238 nan 3.960 nan 0.000 0.292 62 G C -0.817 174.027 174.900 -0.095 0.000 1.079 62 G CA -0.085 44.956 45.100 -0.098 0.000 1.026 62 G HN 0.286 8.517 8.290 -0.098 0.000 0.506 63 I N -0.097 120.430 120.570 -0.070 0.000 2.354 63 I HA 0.140 nan 4.170 nan 0.000 0.292 63 I C -1.754 174.329 176.117 -0.056 0.000 0.989 63 I CA -0.835 60.455 61.300 -0.017 0.000 1.188 63 I CB 1.121 39.134 38.000 0.023 0.000 1.342 63 I HN -0.454 7.712 8.210 -0.074 0.000 0.457 64 Q N 7.568 127.314 119.800 -0.089 0.000 2.838 64 Q HA 0.846 nan 4.340 nan 0.000 0.189 64 Q C -1.576 174.320 176.000 -0.175 0.000 1.029 64 Q CA -1.577 54.146 55.803 -0.134 0.000 0.919 64 Q CB 3.676 32.300 28.738 -0.189 0.000 2.121 64 Q HN 0.551 8.772 8.270 -0.082 0.000 0.455 65 R N -3.544 116.876 120.500 -0.133 0.000 3.325 65 R HA 0.321 nan 4.340 nan 0.000 0.296 65 R C -1.383 174.947 176.300 0.049 0.000 1.157 65 R CA 0.003 56.069 56.100 -0.057 0.000 1.156 65 R CB 1.699 31.804 30.300 -0.326 0.000 1.293 65 R HN 0.505 8.672 8.270 -0.173 0.000 0.405 70 E N -0.180 120.110 120.200 0.151 0.000 2.214 70 E HA 0.261 nan 4.350 nan 0.000 0.274 70 E C -1.532 175.226 176.600 0.263 0.000 0.977 70 E CA -0.156 56.345 56.400 0.169 0.000 0.827 70 E CB 1.895 31.642 29.700 0.078 0.000 1.130 70 E HN -0.430 8.037 8.360 0.179 0.000 0.394 71 D N 1.339 121.872 120.400 0.223 0.000 3.045 71 D HA 0.116 nan 4.640 nan 0.000 0.196 71 D C -1.157 175.319 176.300 0.294 0.000 1.520 71 D CA 1.012 55.173 54.000 0.269 0.000 1.466 71 D CB 2.667 43.547 40.800 0.133 0.000 1.152 71 D HN 0.216 8.673 8.370 0.145 0.000 0.254 72 N N 1.311 120.104 118.700 0.155 0.000 2.420 72 N HA 0.052 nan 4.740 nan 0.000 0.262 72 N C 1.814 177.339 175.510 0.026 0.000 1.144 72 N CA 0.199 53.316 53.050 0.112 0.000 0.952 72 N CB 0.371 38.900 38.487 0.069 0.000 1.081 72 N HN -0.442 8.295 8.380 0.117 -0.287 0.480 73 I N 0.394 120.902 120.570 -0.102 0.000 3.111 73 I HA -0.118 nan 4.170 nan 0.000 0.272 73 I C 0.327 176.361 176.117 -0.137 0.000 1.268 73 I CA 1.610 62.744 61.300 -0.278 0.000 1.467 73 I CB -0.285 37.301 38.000 -0.689 0.000 1.087 73 I HN 0.518 8.690 8.210 -0.063 0.000 0.467 74 N N -2.004 116.662 118.700 -0.057 0.000 2.299 74 N HA 0.058 nan 4.740 nan 0.000 0.187 74 N C -0.418 175.099 175.510 0.012 0.000 1.099 74 N CA 0.953 53.993 53.050 -0.016 0.000 0.867 74 N CB 1.405 39.892 38.487 0.001 0.000 0.974 74 N HN -0.252 8.303 8.380 -0.037 -0.198 0.477 75 V N 0.065 119.991 119.914 0.020 0.000 2.540 75 V HA 0.074 nan 4.120 nan 0.000 0.302 75 V C -0.921 175.193 176.094 0.033 0.000 1.035 75 V CA -0.876 61.440 62.300 0.027 0.000 0.873 75 V CB 2.836 34.674 31.823 0.025 0.000 0.992 75 V HN -0.755 7.609 8.190 0.016 -0.164 0.428 76 V N 6.122 126.052 119.914 0.027 0.000 2.439 76 V HA -0.063 nan 4.120 nan 0.000 0.271 76 V C -0.117 175.971 176.094 -0.011 0.000 1.040 76 V CA 0.591 62.891 62.300 0.000 0.000 1.002 76 V CB -0.783 31.019 31.823 -0.036 0.000 1.000 76 V HN 0.312 8.516 8.190 0.023 0.000 0.477 77 E N 6.764 126.959 120.200 -0.008 0.000 2.526 77 E HA 0.162 nan 4.350 nan 0.000 0.208 77 E C 0.002 176.593 176.600 -0.015 0.000 0.997 77 E CA -0.635 55.764 56.400 -0.003 0.000 0.961 77 E CB 0.854 30.564 29.700 0.016 0.000 1.030 77 E HN 0.182 9.005 8.360 -0.011 -0.469 0.483 78 G N 0.425 109.204 108.800 -0.035 0.000 2.712 78 G HA2 -0.263 nan 3.960 nan 0.000 0.686 78 G HA3 -0.263 nan 3.960 nan 0.000 0.686 78 G C -1.687 173.194 174.900 -0.032 0.000 1.181 78 G CA -0.615 44.460 45.100 -0.041 0.000 0.762 78 G HN -0.609 7.721 8.290 -0.052 -0.072 0.641 79 N N -2.798 115.877 118.700 -0.041 0.000 2.980 79 N HA -0.281 nan 4.740 nan 0.000 0.219 79 N C -1.191 174.301 175.510 -0.030 0.000 0.883 79 N CA 0.887 53.921 53.050 -0.026 0.000 1.018 79 N CB -0.211 38.275 38.487 -0.002 0.000 1.041 79 N HN 0.137 8.485 8.380 -0.055 0.000 0.592 80 E N -0.154 120.006 120.200 -0.067 0.000 2.414 80 E HA -0.086 nan 4.350 nan 0.000 0.263 80 E C -1.101 175.421 176.600 -0.131 0.000 1.000 80 E CA 0.991 57.342 56.400 -0.082 0.000 0.914 80 E CB 0.200 29.745 29.700 -0.257 0.000 0.948 80 E HN -0.270 7.955 8.360 -0.093 0.079 0.444 81 Q N 3.563 123.366 119.800 0.004 0.000 2.321 81 Q HA 0.229 nan 4.340 nan 0.000 0.270 81 Q C -1.519 174.637 176.000 0.260 0.000 1.032 81 Q CA -1.247 54.562 55.803 0.011 0.000 0.784 81 Q CB 2.888 31.643 28.738 0.029 0.000 1.264 81 Q HN 0.232 8.459 8.270 0.104 0.106 0.448 82 F N 3.778 123.707 119.950 -0.036 0.000 2.361 82 F HA 0.669 nan 4.527 nan 0.000 0.364 82 F C -0.509 175.266 175.800 -0.043 0.000 1.120 82 F CA -2.588 55.384 58.000 -0.046 0.000 1.102 82 F CB 0.325 39.297 39.000 -0.047 0.000 1.183 82 F HN 0.357 8.701 8.300 0.074 0.000 0.476 83 I N 5.573 126.211 120.570 0.113 0.000 2.466 83 I HA 0.147 nan 4.170 nan 0.000 0.289 83 I C -1.023 175.089 176.117 -0.008 0.000 1.026 83 I CA -1.245 60.078 61.300 0.038 0.000 1.078 83 I CB 3.837 41.845 38.000 0.014 0.000 1.249 83 I HN 0.851 9.111 8.210 0.083 0.000 0.429 84 S N 6.443 122.133 115.700 -0.017 0.000 2.560 84 S HA -0.052 nan 4.470 nan 0.000 0.284 84 S C -0.248 174.318 174.600 -0.055 0.000 1.327 84 S CA 1.389 59.566 58.200 -0.039 0.000 1.055 84 S CB 0.466 63.646 63.200 -0.033 0.000 0.868 84 S HN 0.549 8.856 8.310 -0.005 0.000 0.506 85 A N 5.092 127.877 122.820 -0.058 0.000 2.451 85 A HA 0.043 nan 4.320 nan 0.000 0.266 85 A C -0.314 177.229 177.584 -0.068 0.000 1.119 85 A CA 0.059 52.057 52.037 -0.065 0.000 0.786 85 A CB -0.311 18.663 19.000 -0.043 0.000 1.061 85 A HN 0.197 8.314 8.150 -0.055 0.000 0.503 86 S N 4.696 120.336 115.700 -0.100 0.000 2.406 86 S HA -0.040 nan 4.470 nan 0.000 0.224 86 S C 0.374 174.938 174.600 -0.059 0.000 1.030 86 S CA 1.360 59.507 58.200 -0.088 0.000 0.958 86 S CB 0.692 63.818 63.200 -0.123 0.000 0.811 86 S HN 0.671 8.792 8.310 -0.142 0.104 0.489 87 K N 0.215 120.579 120.400 -0.059 0.000 2.543 87 K HA 0.311 nan 4.320 nan 0.000 0.255 87 K C -1.984 174.657 176.600 0.069 0.000 0.934 87 K CA -0.912 55.386 56.287 0.018 0.000 0.810 87 K CB 3.293 35.808 32.500 0.025 0.000 1.315 87 K HN -0.819 7.364 8.250 -0.112 0.000 0.433 88 S N 2.125 117.922 115.700 0.161 0.000 2.489 88 S HA 0.589 nan 4.470 nan 0.000 0.291 88 S C -0.491 174.247 174.600 0.231 0.000 1.151 88 S CA -0.138 58.198 58.200 0.226 0.000 1.082 88 S CB 1.430 64.822 63.200 0.319 0.000 1.019 88 S HN 0.248 8.673 8.310 0.193 0.000 0.492 89 I N 6.616 127.325 120.570 0.231 0.000 2.460 89 I HA 0.100 nan 4.170 nan 0.000 0.277 89 I C -1.567 174.691 176.117 0.236 0.000 1.057 89 I CA -0.976 60.452 61.300 0.213 0.000 1.179 89 I CB 0.767 38.911 38.000 0.240 0.000 1.329 89 I HN 0.756 9.119 8.210 0.255 0.000 0.478 90 V N 7.308 127.289 119.914 0.111 0.000 2.655 90 V HA -0.152 nan 4.120 nan 0.000 0.300 90 V C -0.064 176.092 176.094 0.104 0.000 1.044 90 V CA -0.212 62.120 62.300 0.054 0.000 1.095 90 V CB -0.276 31.492 31.823 -0.091 0.000 0.952 90 V HN 0.260 8.465 8.190 0.026 0.000 0.485 91 H N 8.295 127.346 119.070 -0.033 0.000 3.034 91 H HA 0.039 nan 4.556 nan 0.000 0.324 91 H C 0.294 175.561 175.328 -0.102 0.000 1.015 91 H CA 0.138 56.013 56.048 -0.288 0.000 1.429 91 H CB 1.487 30.938 29.762 -0.517 0.000 1.429 91 H HN 0.048 8.376 8.280 0.079 0.000 0.585 92 P HA -0.178 nan 4.420 nan 0.000 0.216 92 P C -0.324 176.983 177.300 0.011 0.000 1.150 92 P CA 2.087 65.105 63.100 -0.135 0.000 0.843 92 P CB 0.190 31.788 31.700 -0.171 0.000 0.787 93 S N -3.186 112.608 115.700 0.158 0.000 2.622 93 S HA 0.044 nan 4.470 nan 0.000 0.236 93 S C -0.949 173.748 174.600 0.163 0.000 0.956 93 S CA -0.089 58.207 58.200 0.160 0.000 0.971 93 S CB 0.337 63.626 63.200 0.149 0.000 0.782 93 S HN -0.581 7.860 8.310 0.249 0.018 0.468 94 Y N 3.944 124.290 120.300 0.076 0.000 2.632 94 Y HA -0.286 nan 4.550 nan 0.000 0.329 94 Y C -1.574 174.322 175.900 -0.007 0.000 1.174 94 Y CA 0.825 58.935 58.100 0.018 0.000 1.469 94 Y CB 0.338 38.810 38.460 0.020 0.000 1.242 94 Y HN -0.717 7.666 8.280 0.297 0.075 0.540 95 N N 7.901 126.244 118.700 -0.596 0.000 2.476 95 N HA 0.202 nan 4.740 nan 0.000 0.257 95 N C 0.138 175.132 175.510 -0.859 0.000 0.970 95 N CA -1.655 51.041 53.050 -0.590 0.000 0.938 95 N CB 1.331 39.653 38.487 -0.274 0.000 1.144 95 N HN -0.252 7.933 8.380 -0.325 0.000 0.500 96 S N 6.392 121.589 115.700 -0.838 0.000 2.555 96 S HA -0.009 nan 4.470 nan 0.000 0.230 96 S C 0.693 175.120 174.600 -0.289 0.000 0.978 96 S CA 2.253 60.128 58.200 -0.542 0.000 0.934 96 S CB -0.343 62.697 63.200 -0.268 0.000 0.766 96 S HN 0.568 8.485 8.310 -0.655 0.000 0.533 97 N N 1.012 119.548 118.700 -0.273 0.000 2.415 97 N HA 0.093 nan 4.740 nan 0.000 0.174 97 N C 0.720 176.077 175.510 -0.255 0.000 1.048 97 N CA 1.978 54.898 53.050 -0.217 0.000 0.895 97 N CB 0.775 39.161 38.487 -0.168 0.000 1.036 97 N HN 0.366 8.864 8.380 -0.294 -0.295 0.449 98 T N -4.558 109.841 114.554 -0.259 0.000 3.037 98 T HA 0.152 nan 4.350 nan 0.000 0.251 98 T C 0.612 175.126 174.700 -0.311 0.000 1.079 98 T CA -0.328 61.612 62.100 -0.268 0.000 1.067 98 T CB 1.383 70.147 68.868 -0.173 0.000 0.948 98 T HN -0.640 7.680 8.240 -0.253 -0.232 0.496 99 L N -0.948 120.131 121.223 -0.239 0.000 4.040 99 L HA -0.434 nan 4.340 nan 0.000 0.410 99 L C -1.385 175.525 176.870 0.067 0.000 1.187 99 L CA 0.347 55.156 54.840 -0.052 0.000 0.956 99 L CB -2.591 39.370 42.059 -0.163 0.000 2.022 99 L HN 0.194 8.262 8.230 -0.270 0.000 0.897 100 N N -0.417 118.283 118.700 -0.000 0.000 2.530 100 N HA -0.051 nan 4.740 nan 0.000 0.273 100 N C 0.005 175.578 175.510 0.106 0.000 1.173 100 N CA 0.650 53.731 53.050 0.052 0.000 0.967 100 N CB 1.048 39.533 38.487 -0.002 0.000 1.109 100 N HN -0.659 7.636 8.380 -0.092 0.030 0.453 101 N N 0.107 118.869 118.700 0.105 0.000 2.740 101 N HA -0.483 nan 4.740 nan 0.000 0.248 101 N C -1.474 174.052 175.510 0.027 0.000 1.062 101 N CA 1.567 54.614 53.050 -0.005 0.000 0.704 101 N CB -1.265 37.123 38.487 -0.164 0.000 0.968 101 N HN 0.594 9.056 8.380 0.136 0.000 0.547 102 D N -0.494 119.946 120.400 0.067 0.000 2.508 102 D HA 0.024 nan 4.640 nan 0.000 0.224 102 D C -1.914 174.300 176.300 -0.143 0.000 1.171 102 D CA -0.171 53.842 54.000 0.021 0.000 1.006 102 D CB -0.548 40.361 40.800 0.182 0.000 1.073 102 D HN -0.183 8.237 8.370 0.083 0.000 0.513 103 I N 0.807 121.249 120.570 -0.213 0.000 2.841 103 I HA 0.412 nan 4.170 nan 0.000 0.298 103 I C -3.127 172.984 176.117 -0.011 0.000 1.304 103 I CA -1.341 59.869 61.300 -0.151 0.000 1.019 103 I CB 3.980 41.779 38.000 -0.336 0.000 1.282 103 I HN -0.325 7.726 8.210 -0.216 0.030 0.432 104 M N 5.259 124.908 119.600 0.082 0.000 2.465 104 M HA 0.666 nan 4.480 nan 0.000 0.284 104 M C -2.760 173.659 176.300 0.198 0.000 1.212 104 M CA -0.651 54.757 55.300 0.179 0.000 0.910 104 M CB 4.700 37.361 32.600 0.103 0.000 1.725 104 M HN 0.400 8.724 8.290 0.057 0.000 0.477 105 L N 2.429 123.799 121.223 0.244 0.000 2.309 105 L HA 0.754 nan 4.340 nan 0.000 0.282 105 L C -1.337 175.724 176.870 0.317 0.000 1.036 105 L CA -0.912 54.078 54.840 0.250 0.000 0.806 105 L CB 1.646 43.789 42.059 0.139 0.000 1.220 105 L HN 0.429 8.834 8.230 0.291 0.000 0.429 106 I N 1.995 122.738 120.570 0.288 0.000 2.433 106 I HA 0.457 nan 4.170 nan 0.000 0.292 106 I C -1.789 174.336 176.117 0.012 0.000 1.001 106 I CA -1.242 60.145 61.300 0.145 0.000 1.119 106 I CB 2.561 40.604 38.000 0.072 0.000 1.289 106 I HN 0.982 9.272 8.210 0.307 0.105 0.438 107 K N 6.562 126.789 120.400 -0.289 0.000 2.156 107 K HA 0.584 nan 4.320 nan 0.000 0.271 107 K C -1.356 174.978 176.600 -0.443 0.000 0.995 107 K CA -1.381 54.388 56.287 -0.863 0.000 0.890 107 K CB 2.160 34.000 32.500 -1.099 0.000 1.073 107 K HN 0.373 8.526 8.250 -0.162 0.000 0.454 108 L N 4.752 125.738 121.223 -0.394 0.000 2.350 108 L HA 0.227 nan 4.340 nan 0.000 0.275 108 L C 0.366 177.122 176.870 -0.191 0.000 1.099 108 L CA -0.607 54.106 54.840 -0.211 0.000 0.808 108 L CB 0.402 42.376 42.059 -0.141 0.000 1.149 108 L HN 0.687 8.601 8.230 -0.527 0.000 0.442 109 K N 4.385 124.711 120.400 -0.123 0.000 2.152 109 K HA -0.301 nan 4.320 nan 0.000 0.206 109 K C -0.505 176.045 176.600 -0.082 0.000 1.048 109 K CA 2.264 58.493 56.287 -0.097 0.000 0.933 109 K CB 0.342 32.805 32.500 -0.062 0.000 0.721 109 K HN 0.813 9.004 8.250 -0.100 0.000 0.447 110 S N -3.655 112.002 115.700 -0.071 0.000 2.595 110 S HA 0.098 nan 4.470 nan 0.000 0.281 110 S C -1.501 173.067 174.600 -0.053 0.000 1.117 110 S CA -1.347 56.821 58.200 -0.054 0.000 0.873 110 S CB 2.874 66.055 63.200 -0.032 0.000 1.108 110 S HN -0.652 7.599 8.310 -0.070 0.017 0.477 111 A N 0.345 123.141 122.820 -0.039 0.000 2.445 111 A HA -0.002 nan 4.320 nan 0.000 0.242 111 A C -0.658 176.921 177.584 -0.008 0.000 1.075 111 A CA 0.303 52.326 52.037 -0.024 0.000 0.777 111 A CB 0.261 19.256 19.000 -0.008 0.000 1.013 111 A HN 0.183 8.313 8.150 -0.033 0.000 0.493 112 A N 1.097 123.920 122.820 0.004 0.000 2.332 112 A HA 0.154 nan 4.320 nan 0.000 0.258 112 A C -0.841 176.752 177.584 0.016 0.000 1.087 112 A CA -0.978 51.068 52.037 0.015 0.000 0.802 112 A CB 0.798 19.815 19.000 0.029 0.000 1.042 112 A HN 0.239 8.393 8.150 0.006 0.000 0.489 113 S N -0.181 115.527 115.700 0.014 0.000 2.452 113 S HA 0.100 nan 4.470 nan 0.000 0.284 113 S C -0.515 174.097 174.600 0.020 0.000 1.171 113 S CA -0.509 57.699 58.200 0.013 0.000 1.064 113 S CB 0.586 63.788 63.200 0.005 0.000 0.967 113 S HN 0.192 8.909 8.310 0.012 -0.400 0.484 114 L N 5.871 127.110 121.223 0.025 0.000 2.357 114 L HA 0.299 nan 4.340 nan 0.000 0.273 114 L C -0.632 176.254 176.870 0.026 0.000 1.080 114 L CA -0.048 54.811 54.840 0.032 0.000 0.803 114 L CB 0.793 42.876 42.059 0.039 0.000 1.174 114 L HN 0.250 8.494 8.230 0.024 0.000 0.443 115 N N 2.624 121.340 118.700 0.027 0.000 3.622 115 N HA 0.129 nan 4.740 nan 0.000 0.352 115 N C -1.308 174.217 175.510 0.025 0.000 1.559 115 N CA -0.478 52.585 53.050 0.022 0.000 0.801 115 N CB 0.767 39.263 38.487 0.015 0.000 2.399 115 N HN 0.270 8.671 8.380 0.034 0.000 0.545 116 S N -2.492 113.220 115.700 0.020 0.000 2.478 116 S HA 0.105 nan 4.470 nan 0.000 0.222 116 S C 0.656 175.267 174.600 0.019 0.000 1.008 116 S CA 1.654 59.867 58.200 0.022 0.000 0.928 116 S CB 0.625 63.835 63.200 0.017 0.000 0.781 116 S HN -0.004 8.316 8.310 0.016 0.000 0.518 117 R N -0.565 119.944 120.500 0.016 0.000 2.290 117 R HA 0.181 nan 4.340 nan 0.000 0.197 117 R C -1.394 174.916 176.300 0.017 0.000 0.913 117 R CA -0.060 56.047 56.100 0.011 0.000 1.040 117 R CB 0.919 31.226 30.300 0.011 0.000 0.992 117 R HN -0.299 8.258 8.270 0.016 -0.278 0.500 118 V N -1.173 118.758 119.914 0.029 0.000 2.509 118 V HA 0.239 nan 4.120 nan 0.000 0.289 118 V C -2.325 173.804 176.094 0.057 0.000 1.026 118 V CA -1.097 61.229 62.300 0.043 0.000 0.872 118 V CB 2.201 34.049 31.823 0.042 0.000 1.017 118 V HN -0.682 7.650 8.190 0.029 -0.125 0.436 119 A N 7.188 130.058 122.820 0.083 0.000 2.498 119 A HA 0.658 nan 4.320 nan 0.000 0.298 119 A C -2.697 174.979 177.584 0.154 0.000 1.075 119 A CA -1.308 50.792 52.037 0.104 0.000 0.714 119 A CB 2.859 21.923 19.000 0.107 0.000 1.299 119 A HN -0.018 8.065 8.150 0.088 0.120 0.407 120 S N 0.003 115.778 115.700 0.124 0.000 2.610 120 S HA 0.221 nan 4.470 nan 0.000 0.273 120 S C -0.602 174.054 174.600 0.094 0.000 1.274 120 S CA -0.602 57.671 58.200 0.122 0.000 1.023 120 S CB 1.287 64.539 63.200 0.087 0.000 0.962 120 S HN -0.126 8.241 8.310 0.096 0.000 0.523 121 I N 2.282 122.864 120.570 0.019 0.000 2.498 121 I HA 0.100 nan 4.170 nan 0.000 0.301 121 I C -0.901 175.160 176.117 -0.093 0.000 0.984 121 I CA -1.489 59.721 61.300 -0.150 0.000 1.204 121 I CB 2.340 39.998 38.000 -0.569 0.000 1.362 121 I HN -0.027 8.207 8.210 0.040 0.000 0.471 122 S N 6.498 122.146 115.700 -0.087 0.000 2.601 122 S HA 0.144 nan 4.470 nan 0.000 0.271 122 S C -0.978 173.589 174.600 -0.054 0.000 1.305 122 S CA -0.393 57.776 58.200 -0.051 0.000 1.022 122 S CB 0.778 63.955 63.200 -0.038 0.000 0.940 122 S HN 0.330 8.579 8.310 -0.102 0.000 0.525 123 L N 2.081 123.286 121.223 -0.030 0.000 2.395 123 L HA 0.289 nan 4.340 nan 0.000 0.269 123 L C -1.176 175.687 176.870 -0.012 0.000 1.133 123 L CA -2.880 51.952 54.840 -0.014 0.000 0.812 123 L CB 0.266 42.322 42.059 -0.005 0.000 1.125 123 L HN 0.216 8.431 8.230 -0.025 0.000 0.452 124 P HA 0.029 nan 4.420 nan 0.000 0.274 124 P C -1.199 176.099 177.300 -0.005 0.000 1.237 124 P CA -0.311 62.783 63.100 -0.010 0.000 0.793 124 P CB 0.848 32.543 31.700 -0.009 0.000 0.977 128 c N 0.847 119.422 118.600 -0.043 0.000 2.459 128 c HA 0.134 nan 4.570 nan 0.000 0.374 128 c C -0.260 173.770 174.090 -0.099 0.000 1.241 128 c CA -0.750 55.538 56.329 -0.069 0.000 2.352 128 c CB 0.726 43.201 42.510 -0.059 0.000 2.490 128 c HN -0.041 8.168 8.230 -0.036 0.000 0.583 129 A N 1.451 124.175 122.820 -0.160 0.000 2.316 129 A HA 0.397 nan 4.320 nan 0.000 0.284 129 A C -0.686 176.799 177.584 -0.166 0.000 1.115 129 A CA -0.631 51.305 52.037 -0.169 0.000 0.812 129 A CB 0.920 19.782 19.000 -0.230 0.000 1.064 129 A HN 0.204 8.228 8.150 -0.210 0.000 0.489 133 G N 1.359 110.123 108.800 -0.059 0.000 2.195 133 G HA2 -0.314 nan 3.960 nan 0.000 0.246 133 G HA3 -0.314 nan 3.960 nan 0.000 0.246 133 G C -0.260 174.605 174.900 -0.057 0.000 0.984 133 G CA 0.078 45.147 45.100 -0.053 0.000 0.633 133 G HN 0.512 8.646 8.290 -0.064 0.118 0.525 134 T N 4.624 119.134 114.554 -0.074 0.000 2.867 134 T HA -0.192 nan 4.350 nan 0.000 0.297 134 T C -0.661 173.997 174.700 -0.070 0.000 0.989 134 T CA 1.827 63.882 62.100 -0.074 0.000 1.159 134 T CB 0.309 69.116 68.868 -0.101 0.000 0.928 134 T HN -0.519 7.593 8.240 -0.087 0.075 0.538 135 Q N 5.764 125.537 119.800 -0.045 0.000 2.286 135 Q HA 0.452 nan 4.340 nan 0.000 0.257 135 Q C -1.125 174.860 176.000 -0.025 0.000 0.941 135 Q CA 0.081 55.868 55.803 -0.027 0.000 0.912 135 Q CB 1.195 29.932 28.738 -0.002 0.000 1.192 135 Q HN 0.191 8.438 8.270 -0.038 0.000 0.410 136 c N 3.698 122.285 118.600 -0.022 0.000 3.044 136 c HA 0.863 nan 4.570 nan 0.000 0.315 136 c C -1.851 172.244 174.090 0.008 0.000 1.320 136 c CA -2.038 54.279 56.329 -0.020 0.000 1.582 136 c CB 4.216 46.694 42.510 -0.053 0.000 2.039 136 c HN 0.420 8.636 8.230 -0.024 0.000 0.466 137 L N 0.260 121.495 121.223 0.020 0.000 2.313 137 L HA 0.861 nan 4.340 nan 0.000 0.283 137 L C -2.213 174.665 176.870 0.013 0.000 1.013 137 L CA -1.166 53.695 54.840 0.036 0.000 0.816 137 L CB 2.709 44.812 42.059 0.072 0.000 1.236 137 L HN 0.741 8.873 8.230 0.016 0.108 0.419 138 I N 7.316 127.877 120.570 -0.014 0.000 2.530 138 I HA 0.614 nan 4.170 nan 0.000 0.297 138 I C -1.839 174.246 176.117 -0.053 0.000 1.011 138 I CA -1.017 60.271 61.300 -0.021 0.000 1.107 138 I CB 2.232 40.217 38.000 -0.024 0.000 1.285 138 I HN 1.006 9.207 8.210 -0.014 0.000 0.436 139 S N 4.311 119.976 115.700 -0.059 0.000 2.564 139 S HA 0.811 nan 4.470 nan 0.000 0.274 139 S C -0.910 173.574 174.600 -0.194 0.000 1.124 139 S CA -1.835 56.260 58.200 -0.175 0.000 0.869 139 S CB 3.467 66.531 63.200 -0.227 0.000 1.105 139 S HN -0.098 8.209 8.310 -0.006 0.000 0.472 140 G N -0.921 107.678 108.800 -0.334 0.000 2.320 140 G HA2 0.292 nan 3.960 nan 0.000 0.296 140 G HA3 0.292 nan 3.960 nan 0.000 0.296 140 G C -2.235 172.420 174.900 -0.409 0.000 1.306 140 G CA 0.601 45.502 45.100 -0.331 0.000 0.836 140 G HN 0.332 8.387 8.290 -0.392 0.000 0.517 141 W N 0.947 122.209 121.300 -0.063 0.000 2.937 141 W HA 0.359 nan 4.660 nan 0.000 0.435 141 W C -0.428 176.128 176.519 0.061 0.000 0.912 141 W CA -0.980 56.285 57.345 -0.133 0.000 2.209 141 W CB -0.057 29.090 29.460 -0.522 0.000 1.144 141 W HN 0.556 8.930 8.180 0.323 0.000 0.762 142 G N -1.254 107.708 108.800 0.270 0.000 2.531 142 G HA2 0.053 nan 3.960 nan 0.000 0.313 142 G HA3 0.053 nan 3.960 nan 0.000 0.313 142 G C -1.001 173.964 174.900 0.107 0.000 1.238 142 G CA -1.116 44.176 45.100 0.320 0.000 0.994 142 G HN -0.599 7.866 8.290 0.140 -0.091 0.493 143 N N 0.095 118.766 118.700 -0.048 0.000 2.219 143 N HA -0.233 nan 4.740 nan 0.000 0.263 143 N C 1.238 176.668 175.510 -0.134 0.000 1.269 143 N CA 1.103 53.967 53.050 -0.310 0.000 0.831 143 N CB 0.723 39.037 38.487 -0.287 0.000 1.059 143 N HN -0.015 8.439 8.380 0.122 0.000 0.475 144 T N 0.872 115.338 114.554 -0.147 0.000 3.069 144 T HA 0.108 nan 4.350 nan 0.000 0.252 144 T C -0.124 174.539 174.700 -0.063 0.000 1.053 144 T CA 0.043 62.098 62.100 -0.076 0.000 0.964 144 T CB 1.093 69.925 68.868 -0.059 0.000 1.005 144 T HN 0.030 8.139 8.240 -0.218 0.000 0.532 145 K N 1.848 122.199 120.400 -0.083 0.000 2.221 145 K HA 0.305 nan 4.320 nan 0.000 0.258 145 K C -0.469 176.110 176.600 -0.036 0.000 0.944 145 K CA -1.095 55.160 56.287 -0.053 0.000 0.823 145 K CB 2.008 34.472 32.500 -0.059 0.000 1.113 145 K HN -0.385 8.080 8.250 -0.126 -0.291 0.431 146 S N 2.210 117.901 115.700 -0.014 0.000 2.371 146 S HA -0.092 nan 4.470 nan 0.000 0.221 146 S C 0.059 174.661 174.600 0.004 0.000 1.036 146 S CA 1.636 59.837 58.200 0.002 0.000 0.965 146 S CB 0.457 63.663 63.200 0.010 0.000 0.845 146 S HN 0.147 8.449 8.310 -0.012 0.000 0.475 147 S N 2.798 118.499 115.700 0.002 0.000 2.464 147 S HA 0.124 nan 4.470 nan 0.000 0.313 147 S C -0.517 174.084 174.600 0.001 0.000 1.078 147 S CA 0.415 58.619 58.200 0.006 0.000 1.096 147 S CB -0.364 62.840 63.200 0.007 0.000 1.032 147 S HN -0.497 7.813 8.310 -0.001 0.000 0.498 148 G N 2.199 111.001 108.800 0.003 0.000 2.483 148 G HA2 -0.239 nan 3.960 nan 0.000 0.521 148 G HA3 -0.239 nan 3.960 nan 0.000 0.521 148 G C -2.643 172.245 174.900 -0.020 0.000 1.278 148 G CA -0.745 44.356 45.100 0.002 0.000 0.965 148 G HN -0.637 7.657 8.290 0.007 0.000 0.504 149 T N -3.933 110.607 114.554 -0.024 0.000 2.824 149 T HA 0.323 nan 4.350 nan 0.000 0.282 149 T C -1.358 173.257 174.700 -0.142 0.000 0.993 149 T CA -1.767 60.271 62.100 -0.102 0.000 0.967 149 T CB 2.301 71.186 68.868 0.028 0.000 0.960 149 T HN -0.321 7.920 8.240 0.001 0.000 0.441 150 S N 2.703 118.232 115.700 -0.285 0.000 2.775 150 S HA 0.289 nan 4.470 nan 0.000 0.277 150 S C -1.851 172.585 174.600 -0.274 0.000 1.156 150 S CA -0.603 57.501 58.200 -0.160 0.000 1.081 150 S CB 1.252 64.407 63.200 -0.075 0.000 1.054 150 S HN 0.225 8.591 8.310 -0.406 -0.301 0.482 151 Y N 5.917 126.257 120.300 0.066 0.000 2.335 151 Y HA 0.077 nan 4.550 nan 0.000 0.331 151 Y C -1.226 174.722 175.900 0.081 0.000 1.094 151 Y CA -2.498 55.654 58.100 0.086 0.000 1.253 151 Y CB 0.041 38.560 38.460 0.099 0.000 1.203 151 Y HN 0.009 8.389 8.280 0.166 0.000 0.508 152 P HA 0.077 nan 4.420 nan 0.000 0.276 152 P C -1.541 175.883 177.300 0.206 0.000 1.252 152 P CA -0.448 62.742 63.100 0.150 0.000 0.802 152 P CB 1.457 33.218 31.700 0.102 0.000 1.035 153 D N -1.087 119.410 120.400 0.162 0.000 2.216 153 D HA -0.024 nan 4.640 nan 0.000 0.208 153 D C -1.145 175.304 176.300 0.248 0.000 0.960 153 D CA 1.531 55.622 54.000 0.152 0.000 0.861 153 D CB 0.873 41.731 40.800 0.097 0.000 0.985 153 D HN 0.539 8.983 8.370 0.123 0.000 0.493 154 V N -8.309 111.742 119.914 0.229 0.000 2.975 154 V HA 0.503 nan 4.120 nan 0.000 0.318 154 V C -0.414 175.724 176.094 0.072 0.000 1.077 154 V CA -3.476 58.969 62.300 0.242 0.000 1.000 154 V CB 2.549 34.436 31.823 0.107 0.000 1.066 154 V HN -0.744 7.542 8.190 0.161 0.000 0.452 155 L N 2.511 123.660 121.223 -0.124 0.000 2.499 155 L HA 0.076 nan 4.340 nan 0.000 0.273 155 L C -0.655 175.948 176.870 -0.445 0.000 1.195 155 L CA 1.047 55.467 54.840 -0.700 0.000 0.882 155 L CB 0.941 42.601 42.059 -0.665 0.000 1.133 155 L HN -0.151 8.313 8.230 0.078 -0.187 0.483 156 K N 5.107 125.226 120.400 -0.469 0.000 2.208 156 K HA 0.718 nan 4.320 nan 0.000 0.247 156 K C -1.600 174.757 176.600 -0.406 0.000 0.953 156 K CA -2.044 54.036 56.287 -0.345 0.000 0.837 156 K CB 2.949 35.312 32.500 -0.228 0.000 1.131 156 K HN -0.161 7.731 8.250 -0.597 0.000 0.431 157 c N -0.354 117.924 118.600 -0.538 0.000 2.707 157 c HA 0.938 nan 4.570 nan 0.000 0.313 157 c C -1.961 171.776 174.090 -0.588 0.000 1.209 157 c CA -0.651 55.303 56.329 -0.626 0.000 1.635 157 c CB 2.984 44.941 42.510 -0.922 0.000 2.206 157 c HN 0.525 8.393 8.230 -0.604 0.000 0.485 158 L N 0.987 122.058 121.223 -0.254 0.000 2.493 158 L HA 0.312 nan 4.340 nan 0.000 0.265 158 L C -2.708 174.215 176.870 0.088 0.000 0.954 158 L CA 0.158 54.986 54.840 -0.020 0.000 0.844 158 L CB 4.287 46.365 42.059 0.031 0.000 1.302 158 L HN 0.782 8.898 8.230 -0.190 0.000 0.405 159 K N 6.069 126.592 120.400 0.206 0.000 2.211 159 K HA 0.636 nan 4.320 nan 0.000 0.275 159 K C -1.449 175.280 176.600 0.214 0.000 1.024 159 K CA -1.035 55.361 56.287 0.182 0.000 0.887 159 K CB 1.124 33.740 32.500 0.193 0.000 1.084 159 K HN 0.447 8.857 8.250 0.267 0.000 0.463 160 A N 4.748 127.632 122.820 0.106 0.000 2.520 160 A HA 0.596 nan 4.320 nan 0.000 0.298 160 A C -3.282 174.242 177.584 -0.100 0.000 1.051 160 A CA -2.387 49.658 52.037 0.014 0.000 0.690 160 A CB 2.532 21.549 19.000 0.028 0.000 1.281 160 A HN 0.745 8.925 8.150 0.051 0.000 0.402 161 P HA 0.556 nan 4.420 nan 0.000 0.281 161 P C -1.172 176.065 177.300 -0.105 0.000 1.249 161 P CA -1.092 61.926 63.100 -0.137 0.000 0.810 161 P CB 1.082 32.693 31.700 -0.150 0.000 1.008 162 I N 0.320 120.847 120.570 -0.073 0.000 2.533 162 I HA 0.049 nan 4.170 nan 0.000 0.284 162 I C 0.034 176.142 176.117 -0.014 0.000 1.109 162 I CA 0.487 61.773 61.300 -0.023 0.000 1.412 162 I CB 0.015 37.922 38.000 -0.154 0.000 1.396 162 I HN 0.092 8.247 8.210 -0.091 0.000 0.543 163 L N 7.389 128.641 121.223 0.049 0.000 2.421 163 L HA 0.086 nan 4.340 nan 0.000 0.263 163 L C -0.248 176.646 176.870 0.040 0.000 1.122 163 L CA -0.495 54.362 54.840 0.029 0.000 0.804 163 L CB 0.277 42.362 42.059 0.043 0.000 1.150 163 L HN 0.371 8.680 8.230 0.131 0.000 0.457 164 S N -0.840 114.873 115.700 0.022 0.000 2.585 164 S HA -0.106 nan 4.470 nan 0.000 0.273 164 S C 0.406 175.033 174.600 0.045 0.000 1.339 164 S CA -0.679 57.535 58.200 0.022 0.000 1.028 164 S CB 1.683 64.890 63.200 0.012 0.000 0.906 164 S HN -0.032 8.285 8.310 0.011 0.000 0.528 165 D N 2.102 122.530 120.400 0.046 0.000 2.178 165 D HA -0.190 nan 4.640 nan 0.000 0.201 165 D C 1.823 178.156 176.300 0.055 0.000 0.980 165 D CA 2.980 57.018 54.000 0.063 0.000 0.842 165 D CB -0.204 40.629 40.800 0.055 0.000 0.948 165 D HN 0.557 8.947 8.370 0.033 0.000 0.472 166 S N -1.154 114.569 115.700 0.038 0.000 2.368 166 S HA -0.211 nan 4.470 nan 0.000 0.224 166 S C 2.172 176.790 174.600 0.029 0.000 1.029 166 S CA 3.595 61.813 58.200 0.031 0.000 0.988 166 S CB -0.218 62.994 63.200 0.020 0.000 0.838 166 S HN 0.011 8.339 8.310 0.030 0.000 0.462 167 S N 2.484 118.199 115.700 0.026 0.000 2.436 167 S HA -0.094 nan 4.470 nan 0.000 0.228 167 S C 1.521 176.135 174.600 0.023 0.000 1.014 167 S CA 3.575 61.783 58.200 0.014 0.000 0.950 167 S CB -0.370 62.835 63.200 0.008 0.000 0.784 167 S HN -0.448 7.878 8.310 0.028 0.000 0.504 168 c N 2.925 121.560 118.600 0.059 0.000 2.462 168 c HA -0.279 nan 4.570 nan 0.000 0.278 168 c C 1.294 175.461 174.090 0.127 0.000 1.253 168 c CA 3.206 59.599 56.329 0.105 0.000 1.713 168 c CB -1.267 41.319 42.510 0.127 0.000 2.049 168 c HN -0.206 8.048 8.230 0.062 0.013 0.477 169 K N -0.861 119.602 120.400 0.106 0.000 2.103 169 K HA -0.361 nan 4.320 nan 0.000 0.207 169 K C 1.986 178.624 176.600 0.063 0.000 1.048 169 K CA 3.053 59.402 56.287 0.104 0.000 0.930 169 K CB -0.273 32.275 32.500 0.080 0.000 0.716 169 K HN 0.105 8.412 8.250 0.095 0.000 0.444 170 S N -2.766 112.949 115.700 0.026 0.000 2.442 170 S HA -0.132 nan 4.470 nan 0.000 0.236 170 S C 0.450 175.017 174.600 -0.055 0.000 1.007 170 S CA 2.092 60.289 58.200 -0.005 0.000 0.965 170 S CB 0.242 63.436 63.200 -0.010 0.000 0.773 170 S HN -0.084 8.135 8.310 0.028 0.108 0.504 171 A N -0.680 122.071 122.820 -0.114 0.000 1.984 171 A HA -0.040 nan 4.320 nan 0.000 0.214 171 A C -0.573 176.705 177.584 -0.510 0.000 1.173 171 A CA 1.860 53.689 52.037 -0.345 0.000 0.673 171 A CB 1.419 20.132 19.000 -0.478 0.000 0.830 171 A HN -0.618 7.359 8.150 -0.062 0.136 0.453 172 Y N -4.503 115.832 120.300 0.059 0.000 2.511 172 Y HA 0.459 nan 4.550 nan 0.000 0.356 172 Y C -2.455 173.506 175.900 0.101 0.000 1.002 172 Y CA -4.291 53.877 58.100 0.113 0.000 1.127 172 Y CB -0.138 38.431 38.460 0.182 0.000 1.137 172 Y HN -0.502 7.818 8.280 0.067 0.000 0.652 173 P HA -0.112 nan 4.420 nan 0.000 0.263 173 P C 0.379 177.747 177.300 0.115 0.000 1.195 173 P CA 1.308 64.473 63.100 0.107 0.000 0.762 173 P CB 0.017 31.753 31.700 0.060 0.000 0.799 174 G N 3.867 112.727 108.800 0.099 0.000 2.234 174 G HA2 -0.318 nan 3.960 nan 0.000 0.260 174 G HA3 -0.318 nan 3.960 nan 0.000 0.260 174 G C 0.262 175.216 174.900 0.089 0.000 0.987 174 G CA 0.277 45.423 45.100 0.076 0.000 0.625 174 G HN 0.426 8.774 8.290 0.098 0.000 0.532 175 Q N -1.267 118.625 119.800 0.153 0.000 2.282 175 Q HA 0.072 nan 4.340 nan 0.000 0.206 175 Q C -0.520 175.602 176.000 0.205 0.000 0.878 175 Q CA -0.173 55.715 55.803 0.142 0.000 0.944 175 Q CB 1.067 29.919 28.738 0.189 0.000 1.100 175 Q HN -0.258 8.089 8.270 0.209 0.048 0.509 176 I N 0.555 121.247 120.570 0.203 0.000 2.304 176 I HA 0.020 nan 4.170 nan 0.000 0.291 176 I C -0.532 175.663 176.117 0.130 0.000 1.018 176 I CA -2.041 59.375 61.300 0.193 0.000 1.260 176 I CB -1.316 36.789 38.000 0.176 0.000 1.390 176 I HN -0.197 8.118 8.210 0.175 0.000 0.475 177 T N 2.801 117.428 114.554 0.121 0.000 2.849 177 T HA 0.406 nan 4.350 nan 0.000 0.276 177 T C 0.851 175.603 174.700 0.086 0.000 0.971 177 T CA -1.625 60.524 62.100 0.082 0.000 0.949 177 T CB 1.889 70.796 68.868 0.066 0.000 1.093 177 T HN -0.497 7.834 8.240 0.151 0.000 0.545 178 S N -3.159 112.578 115.700 0.060 0.000 2.607 178 S HA -0.128 nan 4.470 nan 0.000 0.224 178 S C 0.969 175.614 174.600 0.074 0.000 0.969 178 S CA 2.001 60.236 58.200 0.059 0.000 0.927 178 S CB -0.154 63.062 63.200 0.025 0.000 0.772 178 S HN 0.259 8.594 8.310 0.042 0.000 0.533 179 N N 1.428 120.185 118.700 0.095 0.000 2.320 179 N HA 0.153 nan 4.740 nan 0.000 0.237 179 N C -1.761 173.871 175.510 0.203 0.000 1.129 179 N CA -0.319 52.819 53.050 0.147 0.000 0.854 179 N CB 0.582 39.167 38.487 0.163 0.000 1.083 179 N HN -0.637 7.711 8.380 0.091 0.086 0.504 180 M N -1.428 118.281 119.600 0.182 0.000 2.520 180 M HA 0.553 nan 4.480 nan 0.000 0.283 180 M C -2.791 173.615 176.300 0.177 0.000 1.237 180 M CA -0.032 55.342 55.300 0.123 0.000 0.885 180 M CB 5.205 37.865 32.600 0.100 0.000 1.727 180 M HN -0.776 7.544 8.290 0.176 0.076 0.468 181 F N -5.961 114.037 119.950 0.080 0.000 2.668 181 F HA 0.569 nan 4.527 nan 0.000 0.309 181 F C -2.612 173.241 175.800 0.088 0.000 1.117 181 F CA -1.823 56.221 58.000 0.073 0.000 0.951 181 F CB 2.772 41.813 39.000 0.069 0.000 1.323 181 F HN 0.271 8.354 8.300 -0.361 0.000 0.451 182 c N 0.322 119.052 118.600 0.217 0.000 2.366 182 c HA 0.853 nan 4.570 nan 0.000 0.345 182 c C -1.279 172.995 174.090 0.306 0.000 1.209 182 c CA -0.768 55.652 56.329 0.151 0.000 2.050 182 c CB 2.040 44.623 42.510 0.123 0.000 2.359 182 c HN 0.833 9.244 8.230 0.302 0.000 0.527 183 A N 3.258 126.257 122.820 0.298 0.000 2.499 183 A HA 0.610 nan 4.320 nan 0.000 0.280 183 A C -2.541 175.100 177.584 0.094 0.000 1.135 183 A CA -0.242 51.889 52.037 0.157 0.000 0.744 183 A CB 2.160 21.167 19.000 0.011 0.000 1.213 183 A HN 0.518 8.889 8.150 0.368 0.000 0.434 184 Y N 2.621 122.955 120.300 0.057 0.000 2.331 184 Y HA 0.079 nan 4.550 nan 0.000 0.338 184 Y C 0.863 176.781 175.900 0.030 0.000 0.976 184 Y CA -1.391 56.732 58.100 0.039 0.000 1.137 184 Y CB 1.467 39.947 38.460 0.034 0.000 1.172 184 Y HN 0.155 8.540 8.280 0.175 0.000 0.478 185 L N 4.712 126.002 121.223 0.113 0.000 2.201 185 L HA -0.275 nan 4.340 nan 0.000 0.212 185 L C 1.303 178.220 176.870 0.079 0.000 1.105 185 L CA 2.451 57.331 54.840 0.067 0.000 0.775 185 L CB -0.433 41.645 42.059 0.032 0.000 0.913 185 L HN 0.503 8.782 8.230 0.082 0.000 0.440 186 E N -2.288 117.979 120.200 0.111 0.000 2.482 186 E HA -0.111 nan 4.350 nan 0.000 0.196 186 E C 0.721 177.359 176.600 0.063 0.000 1.047 186 E CA 0.127 56.571 56.400 0.073 0.000 0.869 186 E CB -0.545 29.196 29.700 0.068 0.000 0.836 186 E HN 0.068 8.497 8.360 0.163 0.028 0.520 187 G N 0.904 109.759 108.800 0.091 0.000 3.405 187 G HA2 -0.389 nan 3.960 nan 0.000 0.676 187 G HA3 -0.389 nan 3.960 nan 0.000 0.676 187 G C -0.736 174.188 174.900 0.040 0.000 1.039 187 G CA -0.157 44.985 45.100 0.069 0.000 0.855 187 G HN -0.580 7.628 8.290 0.139 0.165 0.443 188 K N 1.674 122.071 120.400 -0.006 0.000 7.008 188 K HA -0.600 nan 4.320 nan 0.000 0.643 188 K C -2.158 174.531 176.600 0.148 0.000 2.544 188 K CA 1.039 57.337 56.287 0.019 0.000 1.902 188 K CB 0.069 32.492 32.500 -0.130 0.000 1.909 188 K HN 0.259 8.523 8.250 0.025 0.000 0.285 189 D N -1.185 119.290 120.400 0.126 0.000 2.798 189 D HA 0.315 nan 4.640 nan 0.000 0.265 189 D C -1.320 175.052 176.300 0.120 0.000 1.223 189 D CA -0.380 53.710 54.000 0.150 0.000 0.743 189 D CB 4.261 45.135 40.800 0.122 0.000 1.276 189 D HN 0.011 8.431 8.370 0.083 0.000 0.421 190 S N -0.862 114.930 115.700 0.153 0.000 2.634 190 S HA 0.559 nan 4.470 nan 0.000 0.261 190 S C -1.159 173.492 174.600 0.085 0.000 1.271 190 S CA -0.087 58.188 58.200 0.126 0.000 0.985 190 S CB 1.142 64.454 63.200 0.187 0.000 0.968 190 S HN 0.035 8.472 8.310 0.211 0.000 0.568 191 c N -1.499 117.153 118.600 0.087 0.000 3.272 191 c HA 0.274 nan 4.570 nan 0.000 0.363 191 c C -1.470 172.692 174.090 0.121 0.000 1.514 191 c CA -0.638 55.738 56.329 0.079 0.000 1.185 191 c CB 2.681 45.221 42.510 0.050 0.000 1.716 191 c HN -0.162 8.293 8.230 0.106 -0.161 0.440 192 Q N 2.260 122.142 119.800 0.136 0.000 2.262 192 Q HA -0.182 nan 4.340 nan 0.000 0.298 192 Q C 0.868 177.054 176.000 0.310 0.000 1.083 192 Q CA 2.284 58.211 55.803 0.207 0.000 0.962 192 Q CB -0.456 28.409 28.738 0.212 0.000 1.104 192 Q HN 0.695 9.028 8.270 0.105 0.000 0.376 193 G N 4.844 113.836 108.800 0.319 0.000 2.232 193 G HA2 -0.431 nan 3.960 nan 0.000 0.226 193 G HA3 -0.431 nan 3.960 nan 0.000 0.226 193 G C 0.642 175.774 174.900 0.387 0.000 0.996 193 G CA 0.805 46.139 45.100 0.390 0.000 0.626 193 G HN 0.695 9.147 8.290 0.269 0.000 0.509 194 D N 1.664 122.232 120.400 0.280 0.000 2.323 194 D HA 0.002 nan 4.640 nan 0.000 0.209 194 D C 0.223 176.636 176.300 0.188 0.000 0.973 194 D CA 1.560 55.695 54.000 0.225 0.000 0.874 194 D CB 0.094 40.992 40.800 0.163 0.000 0.930 194 D HN -0.212 8.224 8.370 0.247 0.083 0.521 195 S N -1.114 114.695 115.700 0.181 0.000 2.573 195 S HA -0.225 nan 4.470 nan 0.000 0.297 195 S C 1.209 175.834 174.600 0.041 0.000 1.280 195 S CA 2.336 60.619 58.200 0.139 0.000 1.061 195 S CB -0.202 63.117 63.200 0.198 0.000 0.812 195 S HN -0.177 8.228 8.310 0.209 0.031 0.500 196 G N 4.884 113.690 108.800 0.011 0.000 2.241 196 G HA2 -0.408 nan 3.960 nan 0.000 0.244 196 G HA3 -0.408 nan 3.960 nan 0.000 0.244 196 G C -0.648 174.289 174.900 0.062 0.000 0.998 196 G CA 0.302 45.396 45.100 -0.010 0.000 0.621 196 G HN 0.531 8.848 8.290 0.045 0.000 0.519 197 G N 0.516 109.379 108.800 0.105 0.000 2.599 197 G HA2 0.340 nan 3.960 nan 0.000 0.264 197 G HA3 0.340 nan 3.960 nan 0.000 0.264 197 G C -2.683 172.297 174.900 0.133 0.000 1.200 197 G CA -2.147 43.029 45.100 0.127 0.000 0.896 197 G HN -0.504 7.763 8.290 0.115 0.092 0.536 198 P HA 0.273 nan 4.420 nan 0.000 0.277 198 P C -1.748 175.607 177.300 0.092 0.000 1.240 198 P CA -0.409 62.770 63.100 0.132 0.000 0.798 198 P CB 0.941 32.768 31.700 0.212 0.000 0.979 199 V N 0.836 120.785 119.914 0.058 0.000 2.409 199 V HA 0.356 nan 4.120 nan 0.000 0.290 199 V C -1.277 174.820 176.094 0.004 0.000 1.017 199 V CA -0.720 61.581 62.300 0.002 0.000 0.841 199 V CB 1.594 33.395 31.823 -0.037 0.000 1.003 199 V HN -0.162 8.070 8.190 0.070 0.000 0.426 200 V N 7.561 127.470 119.914 -0.009 0.000 2.459 200 V HA 0.714 nan 4.120 nan 0.000 0.295 200 V C -1.621 174.452 176.094 -0.034 0.000 1.029 200 V CA -1.545 60.725 62.300 -0.050 0.000 0.874 200 V CB 2.780 34.554 31.823 -0.081 0.000 0.985 200 V HN 0.498 8.696 8.190 0.013 0.000 0.438 201 c N 7.718 126.286 118.600 -0.053 0.000 2.481 201 c HA 0.570 nan 4.570 nan 0.000 0.324 201 c C -0.041 174.019 174.090 -0.050 0.000 1.170 201 c CA -1.543 54.754 56.329 -0.054 0.000 1.361 201 c CB 2.789 45.246 42.510 -0.087 0.000 1.977 201 c HN 0.715 8.905 8.230 -0.067 0.000 0.459 202 S N 5.136 120.816 115.700 -0.033 0.000 3.427 202 S HA -0.450 nan 4.470 nan 0.000 0.373 202 S C 0.397 174.981 174.600 -0.028 0.000 0.973 202 S CA 1.295 59.479 58.200 -0.025 0.000 1.218 202 S CB -2.011 61.171 63.200 -0.031 0.000 0.912 202 S HN 1.098 9.392 8.310 -0.027 0.000 0.483 203 G N -5.042 103.740 108.800 -0.029 0.000 2.148 203 G HA2 -0.510 nan 3.960 nan 0.000 0.254 203 G HA3 -0.510 nan 3.960 nan 0.000 0.254 203 G C -1.196 173.659 174.900 -0.075 0.000 0.981 203 G CA 0.312 45.388 45.100 -0.040 0.000 0.670 203 G HN 0.237 8.514 8.290 -0.021 0.000 0.528 210 Q N 1.395 121.207 119.800 0.020 0.000 2.392 210 Q HA 0.273 nan 4.340 nan 0.000 0.219 210 Q C -0.633 175.517 176.000 0.250 0.000 0.895 210 Q CA -0.176 55.661 55.803 0.056 0.000 0.929 210 Q CB 2.536 31.230 28.738 -0.073 0.000 1.077 210 Q HN 0.466 8.737 8.270 0.002 0.000 0.532 211 G N -3.119 105.850 108.800 0.281 0.000 2.672 211 G HA2 0.627 nan 3.960 nan 0.000 0.292 211 G HA3 0.627 nan 3.960 nan 0.000 0.292 211 G C -3.203 171.817 174.900 0.201 0.000 1.375 211 G CA -0.640 44.678 45.100 0.363 0.000 0.890 211 G HN -0.449 7.939 8.290 0.163 0.000 0.476 212 I N -0.081 120.603 120.570 0.189 0.000 2.466 212 I HA 0.369 nan 4.170 nan 0.000 0.289 212 I C -0.607 175.640 176.117 0.217 0.000 1.026 212 I CA -1.294 60.100 61.300 0.157 0.000 1.078 212 I CB 3.441 41.494 38.000 0.088 0.000 1.249 212 I HN -0.368 7.948 8.210 0.177 0.000 0.429 213 V N 7.242 127.312 119.914 0.260 0.000 2.584 213 V HA -0.246 nan 4.120 nan 0.000 0.303 213 V C -0.823 175.309 176.094 0.064 0.000 1.035 213 V CA 2.132 64.552 62.300 0.201 0.000 1.172 213 V CB -1.603 30.347 31.823 0.211 0.000 0.896 213 V HN 0.639 8.960 8.190 0.219 0.000 0.486 214 S N 7.719 123.356 115.700 -0.104 0.000 3.608 214 S HA 0.550 nan 4.470 nan 0.000 0.234 214 S C -1.205 173.491 174.600 0.160 0.000 1.077 214 S CA 0.222 58.515 58.200 0.155 0.000 0.827 214 S CB 2.113 65.404 63.200 0.153 0.000 0.964 214 S HN 0.017 8.058 8.310 -0.449 0.000 0.547 215 W N -2.701 118.450 121.300 -0.250 0.000 2.988 215 W HA 0.379 nan 4.660 nan 0.000 0.355 215 W C -2.785 173.560 176.519 -0.290 0.000 1.233 215 W CA -0.991 56.208 57.345 -0.243 0.000 1.176 215 W CB 2.482 31.792 29.460 -0.250 0.000 1.477 215 W HN -0.075 7.811 8.180 -0.491 0.000 0.582 216 G N -3.113 105.684 108.800 -0.005 0.000 2.441 216 G HA2 0.109 nan 3.960 nan 0.000 0.294 216 G HA3 0.109 nan 3.960 nan 0.000 0.294 216 G C -2.304 172.694 174.900 0.163 0.000 1.393 216 G CA 0.244 45.237 45.100 -0.178 0.000 0.796 216 G HN -0.038 8.401 8.290 0.247 0.000 0.494 220 c N 2.284 120.919 118.600 0.059 0.000 3.206 220 c HA 0.242 nan 4.570 nan 0.000 0.206 220 c C -1.387 172.734 174.090 0.051 0.000 1.836 220 c CA -1.167 55.194 56.329 0.053 0.000 1.382 220 c CB -1.699 40.836 42.510 0.043 0.000 2.405 220 c HN 0.317 8.580 8.230 0.054 0.000 0.516 221 Q N -1.508 118.325 119.800 0.054 0.000 2.920 221 Q HA 0.096 nan 4.340 nan 0.000 0.255 221 Q C -1.752 174.271 176.000 0.038 0.000 0.976 221 Q CA -0.606 55.223 55.803 0.042 0.000 0.862 221 Q CB 2.033 30.796 28.738 0.042 0.000 1.952 221 Q HN -0.073 8.235 8.270 0.063 0.000 0.489 222 K N 3.128 123.544 120.400 0.026 0.000 2.451 222 K HA -0.228 nan 4.320 nan 0.000 0.280 222 K C 0.041 176.641 176.600 -0.002 0.000 1.020 222 K CA 0.856 57.155 56.287 0.019 0.000 1.008 222 K CB -0.049 32.459 32.500 0.013 0.000 0.917 222 K HN 0.302 8.566 8.250 0.023 0.000 0.478 223 N N 1.595 120.289 118.700 -0.009 0.000 2.815 223 N HA -0.425 nan 4.740 nan 0.000 0.247 223 N C -1.020 174.422 175.510 -0.114 0.000 1.030 223 N CA 1.794 54.812 53.050 -0.052 0.000 0.881 223 N CB -0.175 38.273 38.487 -0.066 0.000 1.134 223 N HN 0.604 8.886 8.380 0.012 0.105 0.582 224 K N -1.471 118.890 120.400 -0.065 0.000 2.533 224 K HA 0.469 nan 4.320 nan 0.000 0.207 224 K C -2.201 174.447 176.600 0.080 0.000 1.052 224 K CA -3.090 53.156 56.287 -0.069 0.000 1.030 224 K CB 0.101 32.611 32.500 0.018 0.000 1.522 224 K HN -0.589 7.578 8.250 -0.011 0.076 0.543 225 P HA 0.102 nan 4.420 nan 0.000 0.274 225 P C -0.359 176.987 177.300 0.077 0.000 1.260 225 P CA -0.546 62.622 63.100 0.114 0.000 0.793 225 P CB 1.075 32.831 31.700 0.094 0.000 1.048 226 G N -2.505 106.304 108.800 0.014 0.000 2.507 226 G HA2 0.336 nan 3.960 nan 0.000 0.271 226 G HA3 0.336 nan 3.960 nan 0.000 0.271 226 G C -1.711 172.843 174.900 -0.576 0.000 1.189 226 G CA -1.076 43.848 45.100 -0.293 0.000 0.859 226 G HN -0.419 7.948 8.290 0.128 0.000 0.542 227 V N 1.056 120.304 119.914 -1.110 0.000 2.555 227 V HA 0.744 nan 4.120 nan 0.000 0.302 227 V C -1.227 174.127 176.094 -1.233 0.000 1.038 227 V CA -1.190 60.438 62.300 -1.119 0.000 0.887 227 V CB 2.032 32.849 31.823 -1.676 0.000 0.991 227 V HN 0.500 8.002 8.190 -1.147 0.000 0.434 228 Y N 4.034 123.931 120.300 -0.671 0.000 2.425 228 Y HA 0.399 nan 4.550 nan 0.000 0.344 228 Y C -0.230 175.370 175.900 -0.499 0.000 0.969 228 Y CA -2.222 55.487 58.100 -0.651 0.000 1.052 228 Y CB 3.668 41.497 38.460 -1.052 0.000 1.215 228 Y HN 0.971 8.853 8.280 -0.663 0.000 0.451 229 T N 6.348 120.863 114.554 -0.065 0.000 2.867 229 T HA -0.167 nan 4.350 nan 0.000 0.297 229 T C -0.657 174.170 174.700 0.211 0.000 0.989 229 T CA 1.654 63.798 62.100 0.072 0.000 1.159 229 T CB -0.334 68.565 68.868 0.051 0.000 0.928 229 T HN 0.328 8.558 8.240 -0.017 0.000 0.538 230 K N 7.804 128.420 120.400 0.360 0.000 2.171 230 K HA 0.052 nan 4.320 nan 0.000 0.274 230 K C 1.073 177.936 176.600 0.438 0.000 1.110 230 K CA -0.379 56.215 56.287 0.512 0.000 0.952 230 K CB -0.141 32.621 32.500 0.436 0.000 1.309 230 K HN 0.060 8.392 8.250 0.322 0.112 0.414 231 V N 5.113 125.254 119.914 0.378 0.000 2.594 231 V HA -0.371 nan 4.120 nan 0.000 0.253 231 V C 1.492 177.754 176.094 0.280 0.000 1.069 231 V CA 3.735 66.242 62.300 0.345 0.000 1.082 231 V CB -0.821 31.127 31.823 0.208 0.000 0.680 231 V HN 0.349 8.772 8.190 0.388 0.000 0.469 232 c N -1.856 116.845 118.600 0.168 0.000 2.409 232 c HA -0.278 nan 4.570 nan 0.000 0.284 232 c C 1.855 175.979 174.090 0.056 0.000 1.354 232 c CA 2.208 58.590 56.329 0.088 0.000 1.787 232 c CB -2.094 40.435 42.510 0.031 0.000 1.900 232 c HN 0.397 8.722 8.230 0.159 0.000 0.520 233 N N 1.463 120.176 118.700 0.021 0.000 2.494 233 N HA -0.115 nan 4.740 nan 0.000 0.182 233 N C 0.528 175.872 175.510 -0.277 0.000 1.076 233 N CA 1.628 54.568 53.050 -0.184 0.000 0.908 233 N CB -0.131 38.124 38.487 -0.387 0.000 0.967 233 N HN -0.468 7.934 8.380 0.095 0.035 0.449 234 Y N -3.703 116.672 120.300 0.125 0.000 2.612 234 Y HA 0.131 nan 4.550 nan 0.000 0.250 234 Y C 0.012 176.042 175.900 0.217 0.000 1.175 234 Y CA -0.112 58.118 58.100 0.217 0.000 1.205 234 Y CB 0.584 39.206 38.460 0.270 0.000 1.201 234 Y HN -0.057 8.208 8.280 0.264 0.174 0.532 235 V N 0.378 120.423 119.914 0.219 0.000 2.358 235 V HA -0.471 nan 4.120 nan 0.000 0.246 235 V C 1.301 177.451 176.094 0.093 0.000 1.047 235 V CA 4.965 67.343 62.300 0.131 0.000 1.035 235 V CB -0.819 31.049 31.823 0.075 0.000 0.658 235 V HN -0.745 7.483 8.190 0.155 0.056 0.452 236 S N -0.532 115.228 115.700 0.100 0.000 2.383 236 S HA -0.320 nan 4.470 nan 0.000 0.227 236 S C 1.408 176.073 174.600 0.108 0.000 1.026 236 S CA 3.310 61.553 58.200 0.072 0.000 0.981 236 S CB -0.191 63.050 63.200 0.069 0.000 0.818 236 S HN -0.032 8.341 8.310 0.106 0.000 0.472 237 W N 3.169 124.507 121.300 0.063 0.000 2.355 237 W HA -0.271 nan 4.660 nan 0.000 0.309 237 W C 1.419 177.955 176.519 0.027 0.000 1.206 237 W CA 2.928 60.323 57.345 0.083 0.000 1.284 237 W CB 0.126 29.721 29.460 0.225 0.000 1.145 237 W HN -0.476 7.929 8.180 0.374 0.000 0.502 238 I N -0.550 119.927 120.570 -0.156 0.000 2.127 238 I HA -0.782 nan 4.170 nan 0.000 0.241 238 I C 1.798 177.640 176.117 -0.458 0.000 1.075 238 I CA 4.622 65.665 61.300 -0.428 0.000 1.334 238 I CB -0.303 37.615 38.000 -0.137 0.000 1.040 238 I HN 0.421 8.748 8.210 0.194 0.000 0.405 239 K N -1.212 119.034 120.400 -0.257 0.000 2.057 239 K HA -0.421 nan 4.320 nan 0.000 0.207 239 K C 2.853 179.299 176.600 -0.256 0.000 1.049 239 K CA 3.804 59.954 56.287 -0.229 0.000 0.931 239 K CB -0.357 32.072 32.500 -0.118 0.000 0.714 239 K HN -0.167 7.995 8.250 -0.146 0.000 0.440 240 Q N -1.571 118.086 119.800 -0.239 0.000 2.123 240 Q HA -0.213 nan 4.340 nan 0.000 0.199 240 Q C 2.731 178.560 176.000 -0.285 0.000 0.966 240 Q CA 3.258 58.942 55.803 -0.199 0.000 0.845 240 Q CB 0.133 28.809 28.738 -0.103 0.000 0.907 240 Q HN -0.066 7.994 8.270 -0.216 0.081 0.439 241 T N 3.196 117.451 114.554 -0.498 0.000 2.777 241 T HA -0.249 nan 4.350 nan 0.000 0.266 241 T C 2.311 176.712 174.700 -0.498 0.000 1.040 241 T CA 4.661 66.442 62.100 -0.531 0.000 1.141 241 T CB -0.492 67.821 68.868 -0.926 0.000 0.868 241 T HN 0.089 7.940 8.240 -0.648 0.000 0.444 242 I N 1.247 121.393 120.570 -0.707 0.000 2.202 242 I HA -0.445 nan 4.170 nan 0.000 0.242 242 I C 1.700 177.628 176.117 -0.315 0.000 1.091 242 I CA 3.856 64.644 61.300 -0.854 0.000 1.368 242 I CB -0.319 37.051 38.000 -1.049 0.000 1.058 242 I HN 0.147 7.920 8.210 -0.727 0.000 0.410 243 A N -0.759 121.918 122.820 -0.237 0.000 2.067 243 A HA -0.198 nan 4.320 nan 0.000 0.219 243 A C 1.407 178.963 177.584 -0.047 0.000 1.158 243 A CA 2.809 54.783 52.037 -0.104 0.000 0.661 243 A CB -0.507 18.434 19.000 -0.098 0.000 0.801 243 A HN -0.099 7.875 8.150 -0.292 0.000 0.452 244 S N -3.719 111.944 115.700 -0.061 0.000 2.548 244 S HA 0.092 nan 4.470 nan 0.000 0.215 244 S C -0.247 174.373 174.600 0.034 0.000 0.976 244 S CA 0.775 58.966 58.200 -0.015 0.000 0.908 244 S CB 0.663 63.846 63.200 -0.029 0.000 0.781 244 S HN -0.334 7.882 8.310 -0.119 0.022 0.519 245 N N 0.000 118.752 118.700 0.086 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.163 53.050 0.189 0.000 0.885 245 N CB 0.000 38.677 38.487 0.317 0.000 1.341 245 N HN 0.000 8.277 8.380 0.077 0.149 0.667