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 1tnh_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ 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 0.000 176.099 176.117 -0.030 0.000 1.063 16 I CA 0.000 61.285 61.300 -0.026 0.000 1.566 16 I CB 0.000 37.960 38.000 -0.067 0.000 1.214 17 V N 4.252 124.164 119.914 -0.002 0.000 2.427 17 V HA 0.289 nan 4.120 nan 0.000 0.286 17 V C 0.384 176.487 176.094 0.014 0.000 1.034 17 V CA -1.663 60.636 62.300 -0.001 0.000 0.893 17 V CB 0.350 32.178 31.823 0.009 0.000 0.982 17 V HN 0.972 9.175 8.190 0.020 0.000 0.452 18 G N 6.479 115.282 108.800 0.004 0.000 2.176 18 G HA2 -0.415 nan 3.960 nan 0.000 0.252 18 G HA3 -0.415 nan 3.960 nan 0.000 0.252 18 G C -0.645 174.275 174.900 0.034 0.000 1.024 18 G CA 0.562 45.666 45.100 0.007 0.000 0.755 18 G HN 0.662 8.950 8.290 -0.005 0.000 0.507 19 G N -0.351 108.469 108.800 0.033 0.000 2.702 19 G HA2 0.744 nan 3.960 nan 0.000 0.254 19 G HA3 0.744 nan 3.960 nan 0.000 0.254 19 G C -1.508 173.459 174.900 0.112 0.000 1.380 19 G CA -1.411 43.724 45.100 0.058 0.000 1.042 19 G HN -0.544 7.723 8.290 0.005 0.027 0.557 20 Y N -6.547 113.737 120.300 -0.027 0.000 2.605 20 Y HA 0.414 nan 4.550 nan 0.000 0.343 20 Y C -1.358 174.518 175.900 -0.040 0.000 1.036 20 Y CA -3.044 55.039 58.100 -0.028 0.000 1.065 20 Y CB 0.876 39.323 38.460 -0.023 0.000 1.288 20 Y HN 0.189 8.244 8.280 -0.375 0.000 0.481 21 T N 3.650 118.219 114.554 0.026 0.000 2.817 21 T HA -0.156 nan 4.350 nan 0.000 0.295 21 T C 0.437 175.106 174.700 -0.051 0.000 0.958 21 T CA 1.699 63.768 62.100 -0.053 0.000 1.157 21 T CB -0.737 68.141 68.868 0.016 0.000 0.898 21 T HN 0.167 8.484 8.240 0.128 0.000 0.536 22 c N 5.377 123.856 118.600 -0.201 0.000 2.413 22 c HA -0.133 nan 4.570 nan 0.000 0.276 22 c C 0.511 174.601 174.090 -0.001 0.000 1.236 22 c CA 0.074 56.318 56.329 -0.143 0.000 1.735 22 c CB -0.468 41.909 42.510 -0.221 0.000 2.031 22 c HN 0.537 8.613 8.230 -0.257 0.000 0.474 23 G N -2.071 106.717 108.800 -0.020 0.000 2.742 23 G HA2 -0.192 nan 3.960 nan 0.000 0.686 23 G HA3 -0.192 nan 3.960 nan 0.000 0.686 23 G C -1.843 173.050 174.900 -0.012 0.000 1.220 23 G CA -0.905 44.198 45.100 0.005 0.000 0.783 23 G HN -0.323 7.936 8.290 -0.050 0.000 0.646 24 A N 4.239 127.063 122.820 0.007 0.000 2.545 24 A HA -0.099 nan 4.320 nan 0.000 0.253 24 A C 0.109 177.695 177.584 0.002 0.000 1.074 24 A CA 0.830 52.876 52.037 0.014 0.000 0.760 24 A CB -0.461 18.555 19.000 0.026 0.000 1.005 24 A HN 0.307 8.465 8.150 0.015 0.000 0.506 25 N N -0.429 118.268 118.700 -0.005 0.000 2.714 25 N HA -0.235 nan 4.740 nan 0.000 0.250 25 N C 0.445 175.931 175.510 -0.041 0.000 1.117 25 N CA 1.661 54.700 53.050 -0.019 0.000 0.719 25 N CB -1.609 36.879 38.487 0.001 0.000 1.081 25 N HN 0.425 8.807 8.380 0.003 0.000 0.557 26 T N -7.827 106.693 114.554 -0.057 0.000 3.100 26 T HA -0.009 nan 4.350 nan 0.000 0.253 26 T C 0.088 174.726 174.700 -0.103 0.000 1.118 26 T CA 1.170 63.240 62.100 -0.050 0.000 1.058 26 T CB 0.643 69.499 68.868 -0.020 0.000 0.953 26 T HN -0.252 7.917 8.240 -0.063 0.033 0.515 27 V N 2.855 122.643 119.914 -0.211 0.000 2.313 27 V HA 0.474 nan 4.120 nan 0.000 0.262 27 V C -1.464 174.298 176.094 -0.553 0.000 1.011 27 V CA -3.437 58.589 62.300 -0.457 0.000 0.858 27 V CB -0.514 31.022 31.823 -0.478 0.000 1.104 27 V HN -0.007 8.025 8.190 -0.186 0.047 0.456 28 P HA 0.038 nan 4.420 nan 0.000 0.236 28 P C 0.228 177.480 177.300 -0.080 0.000 1.177 28 P CA 1.646 64.658 63.100 -0.147 0.000 0.773 28 P CB -0.157 31.533 31.700 -0.018 0.000 0.878 29 Y N -4.568 115.755 120.300 0.039 0.000 2.511 29 Y HA 0.140 nan 4.550 nan 0.000 0.279 29 Y C -0.679 175.258 175.900 0.060 0.000 1.157 29 Y CA -2.788 55.341 58.100 0.048 0.000 1.300 29 Y CB -1.592 36.892 38.460 0.040 0.000 1.052 29 Y HN -0.419 7.403 8.280 -0.688 0.045 0.529 30 Q N 2.173 121.835 119.800 -0.230 0.000 2.271 30 Q HA -0.005 nan 4.340 nan 0.000 0.273 30 Q C -0.963 175.121 176.000 0.141 0.000 1.051 30 Q CA 0.365 56.141 55.803 -0.045 0.000 0.901 30 Q CB -0.100 28.503 28.738 -0.224 0.000 1.174 30 Q HN -0.520 7.287 8.270 -0.498 0.163 0.385 31 V N 1.307 121.341 119.914 0.201 0.000 2.850 31 V HA 0.842 nan 4.120 nan 0.000 0.315 31 V C -1.715 174.555 176.094 0.293 0.000 1.064 31 V CA -3.530 58.900 62.300 0.216 0.000 0.979 31 V CB 2.700 34.597 31.823 0.124 0.000 1.039 31 V HN 0.367 8.568 8.190 0.189 0.102 0.452 32 S N 0.854 116.643 115.700 0.149 0.000 2.437 32 S HA 0.627 nan 4.470 nan 0.000 0.305 32 S C -0.649 173.888 174.600 -0.106 0.000 1.109 32 S CA -1.778 56.451 58.200 0.049 0.000 1.099 32 S CB 1.400 64.421 63.200 -0.297 0.000 1.004 32 S HN 0.428 8.792 8.310 0.089 0.000 0.475 33 L N 6.072 127.125 121.223 -0.283 0.000 2.276 33 L HA 0.437 nan 4.340 nan 0.000 0.286 33 L C -1.838 174.719 176.870 -0.522 0.000 1.061 33 L CA -0.756 53.807 54.840 -0.462 0.000 0.807 33 L CB 0.207 41.813 42.059 -0.755 0.000 1.177 33 L HN 0.813 8.869 8.230 -0.290 0.000 0.429 38 G N -1.462 107.108 108.800 -0.384 0.000 2.213 38 G HA2 -0.201 nan 3.960 nan 0.000 0.236 38 G HA3 -0.201 nan 3.960 nan 0.000 0.236 38 G C -1.799 173.068 174.900 -0.054 0.000 0.991 38 G CA -0.102 44.886 45.100 -0.186 0.000 0.629 38 G HN -0.178 7.930 8.290 -0.303 0.000 0.517 39 Y N -7.271 113.008 120.300 -0.035 0.000 2.604 39 Y HA 0.251 nan 4.550 nan 0.000 0.331 39 Y C -2.235 173.690 175.900 0.043 0.000 1.158 39 Y CA -2.663 55.426 58.100 -0.018 0.000 1.056 39 Y CB 0.749 39.196 38.460 -0.022 0.000 1.330 39 Y HN -0.864 6.952 8.280 -0.751 0.014 0.457 40 H N 3.510 122.594 119.070 0.023 0.000 3.004 40 H HA -0.135 nan 4.556 nan 0.000 0.316 40 H C -0.638 174.802 175.328 0.187 0.000 1.014 40 H CA 0.463 56.483 56.048 -0.046 0.000 1.454 40 H CB 0.126 29.802 29.762 -0.144 0.000 1.472 40 H HN 0.235 8.617 8.280 0.170 0.000 0.571 41 F N 2.963 122.624 119.950 -0.481 0.000 2.789 41 F HA 0.340 nan 4.527 nan 0.000 0.320 41 F C -1.631 173.941 175.800 -0.380 0.000 1.079 41 F CA -0.610 57.231 58.000 -0.265 0.000 1.205 41 F CB 1.128 40.106 39.000 -0.036 0.000 1.046 41 F HN 0.079 7.985 8.300 -0.658 0.000 0.586 42 c N -1.084 116.797 118.600 -1.198 0.000 3.284 42 c HA 0.358 nan 4.570 nan 0.000 0.338 42 c C -1.128 172.739 174.090 -0.373 0.000 1.237 42 c CA -0.184 55.767 56.329 -0.630 0.000 1.276 42 c CB 4.343 46.507 42.510 -0.578 0.000 1.601 42 c HN -0.775 6.491 8.230 -1.607 0.000 0.494 43 G N -0.200 108.607 108.800 0.011 0.000 2.537 43 G HA2 0.699 nan 3.960 nan 0.000 0.297 43 G HA3 0.699 nan 3.960 nan 0.000 0.297 43 G C -2.283 172.647 174.900 0.049 0.000 1.310 43 G CA -1.191 44.012 45.100 0.172 0.000 1.027 43 G HN 0.739 9.046 8.290 0.028 0.000 0.505 44 G N -3.889 104.977 108.800 0.109 0.000 2.495 44 G HA2 0.475 nan 3.960 nan 0.000 0.294 44 G HA3 0.475 nan 3.960 nan 0.000 0.294 44 G C -2.921 172.066 174.900 0.144 0.000 1.397 44 G CA 0.421 45.574 45.100 0.089 0.000 0.790 44 G HN -0.633 7.760 8.290 0.171 0.000 0.486 45 S N -0.722 115.066 115.700 0.146 0.000 2.557 45 S HA 0.680 nan 4.470 nan 0.000 0.291 45 S C -1.797 172.904 174.600 0.168 0.000 1.116 45 S CA -0.592 57.725 58.200 0.194 0.000 0.992 45 S CB 3.078 66.379 63.200 0.167 0.000 1.028 45 S HN 0.562 8.944 8.310 0.120 0.000 0.484 46 L N 6.398 127.738 121.223 0.195 0.000 2.315 46 L HA 0.355 nan 4.340 nan 0.000 0.283 46 L C -0.740 176.213 176.870 0.139 0.000 1.089 46 L CA -0.160 54.777 54.840 0.161 0.000 0.833 46 L CB 0.702 42.855 42.059 0.156 0.000 1.170 46 L HN 0.515 8.894 8.230 0.249 0.000 0.442 47 I N 2.886 123.531 120.570 0.125 0.000 3.941 47 I HA 0.203 nan 4.170 nan 0.000 0.321 47 I C -0.690 175.478 176.117 0.085 0.000 1.284 47 I CA 0.344 61.694 61.300 0.082 0.000 1.226 47 I CB 0.419 38.452 38.000 0.056 0.000 1.045 47 I HN 0.412 8.713 8.210 0.151 0.000 0.420 48 N N -1.168 117.609 118.700 0.129 0.000 3.277 48 N HA 0.097 nan 4.740 nan 0.000 0.278 48 N C -0.337 175.250 175.510 0.129 0.000 1.544 48 N CA -0.902 52.221 53.050 0.121 0.000 0.869 48 N CB 0.969 39.534 38.487 0.130 0.000 1.584 48 N HN -0.793 7.684 8.380 0.163 0.000 0.564 49 S N -3.578 112.184 115.700 0.105 0.000 2.507 49 S HA -0.329 nan 4.470 nan 0.000 0.235 49 S C 0.653 175.288 174.600 0.058 0.000 0.988 49 S CA 2.831 61.076 58.200 0.075 0.000 0.944 49 S CB -0.130 63.103 63.200 0.054 0.000 0.762 49 S HN 0.306 8.674 8.310 0.097 0.000 0.526 50 Q N -0.111 119.741 119.800 0.086 0.000 2.164 50 Q HA 0.235 nan 4.340 nan 0.000 0.226 50 Q C -1.906 173.978 176.000 -0.194 0.000 0.813 50 Q CA -0.194 55.573 55.803 -0.061 0.000 0.978 50 Q CB 2.463 31.142 28.738 -0.098 0.000 1.149 50 Q HN -0.098 8.536 8.270 0.175 -0.259 0.489 51 W N -2.681 118.623 121.300 0.006 0.000 2.883 51 W HA 0.439 nan 4.660 nan 0.000 0.335 51 W C -1.924 174.604 176.519 0.014 0.000 1.083 51 W CA -0.799 56.546 57.345 0.000 0.000 1.233 51 W CB 3.604 33.051 29.460 -0.022 0.000 1.412 51 W HN -0.354 8.134 8.180 0.270 -0.146 0.490 52 V N 3.026 123.105 119.914 0.274 0.000 2.555 52 V HA 0.738 nan 4.120 nan 0.000 0.302 52 V C -2.223 173.984 176.094 0.189 0.000 1.038 52 V CA -1.385 61.025 62.300 0.183 0.000 0.887 52 V CB 2.869 34.757 31.823 0.109 0.000 0.991 52 V HN 0.854 9.212 8.190 0.279 0.000 0.434 53 V N 7.440 127.441 119.914 0.144 0.000 2.547 53 V HA 0.877 nan 4.120 nan 0.000 0.299 53 V C -2.415 173.735 176.094 0.094 0.000 1.040 53 V CA -2.455 59.920 62.300 0.125 0.000 0.913 53 V CB 2.806 34.694 31.823 0.108 0.000 0.992 53 V HN 0.607 8.878 8.190 0.135 0.000 0.449 54 S N 6.512 122.255 115.700 0.072 0.000 2.880 54 S HA 0.462 nan 4.470 nan 0.000 0.308 54 S C -2.361 172.226 174.600 -0.021 0.000 1.195 54 S CA -1.598 56.614 58.200 0.020 0.000 0.866 54 S CB 3.102 66.297 63.200 -0.008 0.000 1.254 54 S HN 0.729 9.093 8.310 0.090 0.000 0.571 55 A N -0.128 122.632 122.820 -0.101 0.000 2.331 55 A HA 0.383 nan 4.320 nan 0.000 0.283 55 A C 0.534 177.980 177.584 -0.229 0.000 1.142 55 A CA -1.175 50.758 52.037 -0.173 0.000 0.812 55 A CB 0.725 19.528 19.000 -0.328 0.000 1.074 55 A HN 0.345 8.421 8.150 -0.124 0.000 0.497 56 A N 5.795 128.424 122.820 -0.319 0.000 1.972 56 A HA -0.249 nan 4.320 nan 0.000 0.219 56 A C 1.738 179.081 177.584 -0.402 0.000 1.169 56 A CA 3.008 54.745 52.037 -0.500 0.000 0.635 56 A CB -0.600 17.699 19.000 -1.168 0.000 0.810 56 A HN 0.646 8.629 8.150 -0.305 -0.015 0.446 57 H N -3.600 115.308 119.070 -0.271 0.000 2.545 57 H HA -0.124 nan 4.556 nan 0.000 0.282 57 H C 0.641 176.034 175.328 0.109 0.000 1.020 57 H CA 2.007 58.080 56.048 0.041 0.000 1.243 57 H CB -0.724 29.119 29.762 0.135 0.000 1.377 57 H HN 0.239 8.777 8.280 -0.198 -0.377 0.581 58 c N -1.062 117.434 118.600 -0.173 0.000 2.618 58 c HA -0.005 nan 4.570 nan 0.000 0.264 58 c C 0.229 174.425 174.090 0.176 0.000 1.334 58 c CA 0.417 56.764 56.329 0.029 0.000 1.731 58 c CB -1.448 41.021 42.510 -0.069 0.000 1.852 58 c HN -0.115 7.756 8.230 -0.297 0.181 0.566 59 Y N 2.318 122.639 120.300 0.035 0.000 2.811 59 Y HA -0.324 nan 4.550 nan 0.000 0.334 59 Y C -1.473 174.444 175.900 0.028 0.000 1.247 59 Y CA 1.606 59.733 58.100 0.044 0.000 1.526 59 Y CB 0.322 38.790 38.460 0.013 0.000 1.284 59 Y HN -0.471 7.741 8.280 0.175 0.173 0.586 60 K N 7.788 127.566 120.400 -1.037 0.000 2.568 60 K HA 0.194 nan 4.320 nan 0.000 0.273 60 K C -2.011 174.111 176.600 -0.797 0.000 0.951 60 K CA -1.398 54.378 56.287 -0.852 0.000 0.854 60 K CB 2.530 34.664 32.500 -0.611 0.000 1.424 60 K HN 0.080 7.774 8.250 -0.928 0.000 0.427 61 S N 0.789 116.192 115.700 -0.496 0.000 2.652 61 S HA 0.171 nan 4.470 nan 0.000 0.270 61 S C 0.783 175.268 174.600 -0.192 0.000 1.243 61 S CA 0.412 58.463 58.200 -0.248 0.000 0.999 61 S CB 0.460 63.591 63.200 -0.115 0.000 0.973 61 S HN 0.134 8.185 8.310 -0.431 0.000 0.544 62 G N 0.364 109.090 108.800 -0.122 0.000 2.198 62 G HA2 -0.190 nan 3.960 nan 0.000 0.257 62 G HA3 -0.190 nan 3.960 nan 0.000 0.257 62 G C -0.577 174.253 174.900 -0.116 0.000 1.042 62 G CA 0.049 45.081 45.100 -0.113 0.000 0.791 62 G HN 0.296 8.533 8.290 -0.088 0.000 0.502 63 I N 0.381 120.900 120.570 -0.085 0.000 2.396 63 I HA -0.120 nan 4.170 nan 0.000 0.289 63 I C -1.776 174.313 176.117 -0.048 0.000 1.056 63 I CA -0.013 61.269 61.300 -0.030 0.000 1.365 63 I CB 0.126 38.138 38.000 0.021 0.000 1.407 63 I HN -0.344 7.816 8.210 -0.084 0.000 0.509 64 Q N 7.850 127.609 119.800 -0.068 0.000 2.271 64 Q HA 0.607 nan 4.340 nan 0.000 0.258 64 Q C -1.697 174.248 176.000 -0.091 0.000 0.936 64 Q CA -1.324 54.429 55.803 -0.084 0.000 0.909 64 Q CB 2.934 31.595 28.738 -0.128 0.000 1.253 64 Q HN 0.452 8.679 8.270 -0.071 0.000 0.440 65 V N 7.357 127.239 119.914 -0.052 0.000 2.432 65 V HA 0.378 nan 4.120 nan 0.000 0.275 65 V C -1.433 174.666 176.094 0.008 0.000 1.043 65 V CA -0.274 62.007 62.300 -0.033 0.000 0.925 65 V CB 0.353 32.172 31.823 -0.007 0.000 0.985 65 V HN 0.945 9.114 8.190 -0.035 0.000 0.466 66 R N 6.326 126.819 120.500 -0.012 0.000 2.288 66 R HA 0.770 nan 4.340 nan 0.000 0.326 66 R C -1.143 175.234 176.300 0.129 0.000 0.959 66 R CA -1.221 54.930 56.100 0.086 0.000 0.834 66 R CB 0.949 31.177 30.300 -0.121 0.000 1.157 66 R HN 0.659 8.896 8.270 -0.055 0.000 0.470 70 E N 0.266 120.571 120.200 0.176 0.000 2.313 70 E HA 0.072 nan 4.350 nan 0.000 0.276 70 E C -1.188 175.600 176.600 0.314 0.000 1.031 70 E CA 0.507 57.033 56.400 0.209 0.000 0.857 70 E CB 0.834 30.606 29.700 0.119 0.000 1.040 70 E HN -0.505 7.941 8.360 0.200 0.035 0.408 71 D N 3.810 124.353 120.400 0.238 0.000 3.136 71 D HA 0.139 nan 4.640 nan 0.000 0.254 71 D C -1.055 175.434 176.300 0.316 0.000 1.563 71 D CA 0.929 55.097 54.000 0.279 0.000 1.225 71 D CB 2.642 43.523 40.800 0.136 0.000 1.079 71 D HN 0.033 8.496 8.370 0.156 0.000 0.314 72 N N 0.757 119.555 118.700 0.164 0.000 2.416 72 N HA 0.061 nan 4.740 nan 0.000 0.265 72 N C 2.213 177.731 175.510 0.014 0.000 1.195 72 N CA 0.331 53.446 53.050 0.109 0.000 0.943 72 N CB 0.493 39.023 38.487 0.072 0.000 1.115 72 N HN -0.507 8.177 8.380 0.126 -0.228 0.481 73 I N 2.190 122.687 120.570 -0.123 0.000 3.001 73 I HA -0.233 nan 4.170 nan 0.000 0.268 73 I C -0.296 175.738 176.117 -0.139 0.000 1.267 73 I CA 1.934 63.067 61.300 -0.279 0.000 1.472 73 I CB -0.439 37.167 38.000 -0.657 0.000 1.089 73 I HN 0.257 8.405 8.210 -0.103 0.000 0.468 74 N N -2.841 115.823 118.700 -0.061 0.000 2.236 74 N HA 0.101 nan 4.740 nan 0.000 0.196 74 N C -0.927 174.588 175.510 0.008 0.000 1.114 74 N CA 0.289 53.325 53.050 -0.023 0.000 0.859 74 N CB 1.227 39.709 38.487 -0.008 0.000 0.982 74 N HN 0.053 8.392 8.380 -0.054 0.009 0.493 75 V N -0.460 119.467 119.914 0.021 0.000 2.588 75 V HA 0.093 nan 4.120 nan 0.000 0.304 75 V C -0.957 175.168 176.094 0.051 0.000 1.042 75 V CA -1.063 61.258 62.300 0.035 0.000 0.877 75 V CB 3.098 34.939 31.823 0.031 0.000 0.996 75 V HN -0.801 7.240 8.190 0.015 0.158 0.425 76 V N 6.459 126.405 119.914 0.054 0.000 2.405 76 V HA -0.069 nan 4.120 nan 0.000 0.264 76 V C -0.127 175.978 176.094 0.018 0.000 1.048 76 V CA 0.571 62.898 62.300 0.046 0.000 0.966 76 V CB -0.842 31.003 31.823 0.037 0.000 1.015 76 V HN 0.401 8.620 8.190 0.048 0.000 0.477 77 E N 8.030 128.238 120.200 0.013 0.000 2.489 77 E HA 0.140 nan 4.350 nan 0.000 0.204 77 E C 0.597 177.192 176.600 -0.008 0.000 1.006 77 E CA -0.114 56.291 56.400 0.009 0.000 0.936 77 E CB 0.807 30.522 29.700 0.025 0.000 1.002 77 E HN 0.356 9.236 8.360 0.014 -0.511 0.488 78 G N -0.718 108.064 108.800 -0.030 0.000 2.278 78 G HA2 -0.338 nan 3.960 nan 0.000 0.210 78 G HA3 -0.338 nan 3.960 nan 0.000 0.210 78 G C 0.040 174.910 174.900 -0.050 0.000 1.000 78 G CA 0.364 45.439 45.100 -0.042 0.000 0.635 78 G HN -0.074 8.386 8.290 -0.042 -0.195 0.495 79 N N -0.107 118.571 118.700 -0.038 0.000 2.203 79 N HA 0.107 nan 4.740 nan 0.000 0.207 79 N C -1.162 174.317 175.510 -0.053 0.000 1.130 79 N CA -0.188 52.841 53.050 -0.035 0.000 0.861 79 N CB 0.884 39.367 38.487 -0.006 0.000 1.005 79 N HN 0.385 8.752 8.380 -0.022 0.000 0.507 80 E N -0.386 119.748 120.200 -0.110 0.000 2.366 80 E HA 0.035 nan 4.350 nan 0.000 0.266 80 E C -0.955 175.482 176.600 -0.271 0.000 1.051 80 E CA 0.010 56.308 56.400 -0.171 0.000 0.884 80 E CB 0.415 29.917 29.700 -0.329 0.000 1.006 80 E HN -0.487 7.733 8.360 -0.126 0.064 0.417 81 Q N 3.088 122.796 119.800 -0.154 0.000 2.290 81 Q HA 0.320 nan 4.340 nan 0.000 0.269 81 Q C -1.516 174.548 176.000 0.107 0.000 1.016 81 Q CA -1.198 54.540 55.803 -0.108 0.000 0.754 81 Q CB 3.099 31.828 28.738 -0.015 0.000 1.247 81 Q HN 0.307 8.467 8.270 -0.013 0.102 0.451 82 F N 3.129 123.064 119.950 -0.025 0.000 2.361 82 F HA 0.634 nan 4.527 nan 0.000 0.364 82 F C -0.279 175.501 175.800 -0.034 0.000 1.117 82 F CA -2.898 55.082 58.000 -0.033 0.000 1.071 82 F CB 0.300 39.278 39.000 -0.037 0.000 1.188 82 F HN 0.265 8.481 8.300 -0.141 0.000 0.464 83 I N 5.085 125.741 120.570 0.144 0.000 2.466 83 I HA 0.250 nan 4.170 nan 0.000 0.289 83 I C -1.246 174.878 176.117 0.012 0.000 1.026 83 I CA -1.259 60.074 61.300 0.053 0.000 1.078 83 I CB 3.855 41.869 38.000 0.023 0.000 1.249 83 I HN 0.882 9.180 8.210 0.146 0.000 0.429 84 S N 6.094 121.790 115.700 -0.007 0.000 2.580 84 S HA 0.266 nan 4.470 nan 0.000 0.274 84 S C -0.528 174.041 174.600 -0.051 0.000 1.329 84 S CA -0.818 57.364 58.200 -0.031 0.000 1.036 84 S CB 0.912 64.094 63.200 -0.029 0.000 0.919 84 S HN 0.454 8.764 8.310 0.000 0.000 0.515 85 A N 3.854 126.641 122.820 -0.055 0.000 2.440 85 A HA 0.159 nan 4.320 nan 0.000 0.251 85 A C -0.632 176.907 177.584 -0.075 0.000 1.089 85 A CA -0.137 51.857 52.037 -0.072 0.000 0.779 85 A CB 0.357 19.328 19.000 -0.049 0.000 1.022 85 A HN 0.182 8.303 8.150 -0.049 0.000 0.492 86 S N 1.465 117.100 115.700 -0.108 0.000 2.492 86 S HA -0.013 nan 4.470 nan 0.000 0.218 86 S C 0.402 174.962 174.600 -0.067 0.000 1.016 86 S CA 0.650 58.797 58.200 -0.087 0.000 0.916 86 S CB 1.069 64.205 63.200 -0.106 0.000 0.791 86 S HN 0.629 8.846 8.310 -0.156 0.000 0.513 87 K N 1.887 122.236 120.400 -0.085 0.000 2.543 87 K HA 0.196 nan 4.320 nan 0.000 0.255 87 K C -2.492 174.123 176.600 0.025 0.000 0.934 87 K CA 0.349 56.624 56.287 -0.020 0.000 0.810 87 K CB 2.661 35.145 32.500 -0.027 0.000 1.315 87 K HN -0.745 7.418 8.250 -0.144 0.000 0.433 88 S N 3.219 118.987 115.700 0.114 0.000 2.513 88 S HA 0.691 nan 4.470 nan 0.000 0.299 88 S C -1.049 173.676 174.600 0.210 0.000 1.087 88 S CA -0.814 57.497 58.200 0.186 0.000 1.012 88 S CB 2.320 65.676 63.200 0.260 0.000 1.044 88 S HN 0.252 8.634 8.310 0.120 0.000 0.485 89 I N 6.329 127.045 120.570 0.245 0.000 2.476 89 I HA 0.174 nan 4.170 nan 0.000 0.281 89 I C -1.697 174.584 176.117 0.275 0.000 1.040 89 I CA -0.466 60.982 61.300 0.246 0.000 1.094 89 I CB 2.521 40.691 38.000 0.283 0.000 1.219 89 I HN 0.978 9.247 8.210 0.269 0.103 0.450 90 V N 7.326 127.326 119.914 0.143 0.000 2.649 90 V HA 0.053 nan 4.120 nan 0.000 0.292 90 V C -0.196 175.944 176.094 0.076 0.000 1.055 90 V CA -1.205 61.140 62.300 0.075 0.000 1.023 90 V CB 0.068 31.846 31.823 -0.074 0.000 0.992 90 V HN 0.321 8.555 8.190 0.074 0.000 0.480 91 H N 8.203 127.183 119.070 -0.149 0.000 3.140 91 H HA -0.065 nan 4.556 nan 0.000 0.316 91 H C 0.801 175.984 175.328 -0.243 0.000 0.986 91 H CA 0.575 56.309 56.048 -0.522 0.000 1.397 91 H CB 1.572 30.940 29.762 -0.658 0.000 1.377 91 H HN -0.016 8.270 8.280 0.010 0.000 0.585 92 P HA -0.115 nan 4.420 nan 0.000 0.220 92 P C -0.371 176.863 177.300 -0.109 0.000 1.148 92 P CA 1.837 64.762 63.100 -0.293 0.000 0.803 92 P CB 0.226 31.755 31.700 -0.284 0.000 0.782 93 S N -2.182 113.541 115.700 0.039 0.000 2.583 93 S HA 0.066 nan 4.470 nan 0.000 0.239 93 S C -1.048 173.654 174.600 0.168 0.000 0.966 93 S CA -0.357 57.931 58.200 0.146 0.000 0.973 93 S CB 0.547 63.845 63.200 0.163 0.000 0.794 93 S HN -0.558 7.696 8.310 -0.086 0.004 0.463 94 Y N 4.821 125.156 120.300 0.057 0.000 2.721 94 Y HA -0.317 nan 4.550 nan 0.000 0.329 94 Y C -1.434 174.455 175.900 -0.019 0.000 1.211 94 Y CA 0.948 59.047 58.100 -0.001 0.000 1.512 94 Y CB 0.119 38.573 38.460 -0.010 0.000 1.249 94 Y HN -0.636 7.734 8.280 0.255 0.063 0.549 95 N N 8.420 126.817 118.700 -0.505 0.000 2.511 95 N HA 0.212 nan 4.740 nan 0.000 0.249 95 N C -0.028 174.988 175.510 -0.823 0.000 0.971 95 N CA -1.279 51.436 53.050 -0.558 0.000 0.938 95 N CB 1.160 39.486 38.487 -0.269 0.000 1.131 95 N HN -0.008 8.221 8.380 -0.252 0.000 0.505 96 S N 5.736 120.892 115.700 -0.906 0.000 2.474 96 S HA -0.109 nan 4.470 nan 0.000 0.235 96 S C 0.944 175.359 174.600 -0.308 0.000 0.997 96 S CA 2.306 60.144 58.200 -0.603 0.000 0.949 96 S CB -0.089 62.944 63.200 -0.279 0.000 0.766 96 S HN 0.566 8.416 8.310 -0.767 0.000 0.517 97 N N 1.573 120.102 118.700 -0.284 0.000 2.207 97 N HA -0.010 nan 4.740 nan 0.000 0.182 97 N C 1.354 176.705 175.510 -0.265 0.000 1.020 97 N CA 1.977 54.894 53.050 -0.223 0.000 0.858 97 N CB 0.273 38.656 38.487 -0.173 0.000 0.991 97 N HN 0.064 8.444 8.380 -0.310 -0.186 0.427 98 T N -4.931 109.459 114.554 -0.273 0.000 3.060 98 T HA 0.134 nan 4.350 nan 0.000 0.249 98 T C 0.636 175.115 174.700 -0.369 0.000 1.079 98 T CA -0.582 61.340 62.100 -0.298 0.000 1.013 98 T CB 0.968 69.721 68.868 -0.192 0.000 0.975 98 T HN -0.480 7.875 8.240 -0.262 -0.272 0.518 99 L N -1.819 119.223 121.223 -0.302 0.000 4.429 99 L HA -0.404 nan 4.340 nan 0.000 0.422 99 L C -1.138 175.743 176.870 0.017 0.000 1.149 99 L CA -0.018 54.740 54.840 -0.137 0.000 0.972 99 L CB -2.675 39.190 42.059 -0.324 0.000 2.059 99 L HN 0.112 8.101 8.230 -0.308 0.056 0.870 100 N N 0.633 119.315 118.700 -0.029 0.000 2.483 100 N HA -0.117 nan 4.740 nan 0.000 0.264 100 N C -0.060 175.508 175.510 0.097 0.000 1.197 100 N CA 1.131 54.208 53.050 0.045 0.000 0.927 100 N CB 0.611 39.101 38.487 0.004 0.000 1.065 100 N HN -0.618 7.622 8.380 -0.115 0.070 0.461 101 N N 0.355 119.110 118.700 0.091 0.000 2.780 101 N HA -0.462 nan 4.740 nan 0.000 0.247 101 N C -1.381 174.105 175.510 -0.040 0.000 1.076 101 N CA 1.413 54.423 53.050 -0.067 0.000 0.688 101 N CB -1.401 36.972 38.487 -0.189 0.000 0.957 101 N HN 0.665 9.119 8.380 0.122 0.000 0.551 102 D N -0.103 120.322 120.400 0.041 0.000 2.508 102 D HA 0.121 nan 4.640 nan 0.000 0.224 102 D C -1.893 174.311 176.300 -0.159 0.000 1.171 102 D CA -0.484 53.516 54.000 -0.001 0.000 1.006 102 D CB -0.377 40.543 40.800 0.200 0.000 1.073 102 D HN -0.177 8.243 8.370 0.084 0.000 0.513 103 I N 3.262 123.668 120.570 -0.273 0.000 2.775 103 I HA 0.634 nan 4.170 nan 0.000 0.295 103 I C -3.172 172.905 176.117 -0.066 0.000 1.287 103 I CA -0.819 60.360 61.300 -0.202 0.000 1.029 103 I CB 3.926 41.678 38.000 -0.414 0.000 1.282 103 I HN -0.213 7.769 8.210 -0.305 0.045 0.426 104 M N 6.290 125.934 119.600 0.073 0.000 2.484 104 M HA 0.766 nan 4.480 nan 0.000 0.289 104 M C -2.701 173.747 176.300 0.246 0.000 1.206 104 M CA -0.879 54.536 55.300 0.192 0.000 0.892 104 M CB 4.691 37.345 32.600 0.090 0.000 1.712 104 M HN 0.363 8.683 8.290 0.050 0.000 0.462 105 L N 2.650 124.054 121.223 0.300 0.000 2.317 105 L HA 0.805 nan 4.340 nan 0.000 0.281 105 L C -1.480 175.589 176.870 0.332 0.000 1.024 105 L CA -0.992 54.017 54.840 0.281 0.000 0.810 105 L CB 2.497 44.650 42.059 0.157 0.000 1.240 105 L HN 0.619 9.074 8.230 0.375 0.000 0.427 106 I N 1.635 122.390 120.570 0.309 0.000 2.418 106 I HA 0.412 nan 4.170 nan 0.000 0.287 106 I C -1.926 174.147 176.117 -0.073 0.000 1.008 106 I CA -1.075 60.304 61.300 0.132 0.000 1.104 106 I CB 2.516 40.561 38.000 0.074 0.000 1.264 106 I HN 0.953 9.361 8.210 0.329 0.000 0.438 107 K N 7.282 127.408 120.400 -0.456 0.000 2.201 107 K HA 0.517 nan 4.320 nan 0.000 0.278 107 K C -1.115 175.189 176.600 -0.494 0.000 1.027 107 K CA -1.396 54.285 56.287 -1.009 0.000 0.909 107 K CB 1.934 33.582 32.500 -1.420 0.000 1.062 107 K HN 0.636 8.716 8.250 -0.284 0.000 0.465 108 L N 5.794 126.765 121.223 -0.420 0.000 2.417 108 L HA -0.045 nan 4.340 nan 0.000 0.268 108 L C 0.570 177.319 176.870 -0.202 0.000 1.158 108 L CA 0.265 54.970 54.840 -0.226 0.000 0.819 108 L CB 0.041 42.012 42.059 -0.146 0.000 1.112 108 L HN 0.682 8.490 8.230 -0.521 0.109 0.458 109 K N 1.566 121.890 120.400 -0.127 0.000 2.152 109 K HA -0.330 nan 4.320 nan 0.000 0.206 109 K C -0.272 176.279 176.600 -0.081 0.000 1.048 109 K CA 2.679 58.908 56.287 -0.097 0.000 0.933 109 K CB 0.328 32.791 32.500 -0.062 0.000 0.721 109 K HN 0.553 8.740 8.250 -0.105 0.000 0.447 110 S N -4.041 111.617 115.700 -0.071 0.000 2.588 110 S HA 0.102 nan 4.470 nan 0.000 0.275 110 S C -1.782 172.788 174.600 -0.050 0.000 1.130 110 S CA -1.665 56.504 58.200 -0.052 0.000 0.855 110 S CB 2.886 66.067 63.200 -0.032 0.000 1.116 110 S HN -0.695 7.556 8.310 -0.071 0.017 0.472 111 A N 0.872 123.672 122.820 -0.034 0.000 2.477 111 A HA 0.035 nan 4.320 nan 0.000 0.246 111 A C -0.130 177.451 177.584 -0.006 0.000 1.078 111 A CA 0.029 52.055 52.037 -0.018 0.000 0.770 111 A CB 0.134 19.133 19.000 -0.002 0.000 1.011 111 A HN 0.061 8.194 8.150 -0.029 0.000 0.494 112 A N 3.941 126.764 122.820 0.004 0.000 2.483 112 A HA -0.093 nan 4.320 nan 0.000 0.238 112 A C -0.754 176.839 177.584 0.015 0.000 1.070 112 A CA 0.146 52.191 52.037 0.014 0.000 0.770 112 A CB 0.747 19.765 19.000 0.030 0.000 1.008 112 A HN 0.417 8.569 8.150 0.003 0.000 0.497 113 S N 1.045 116.751 115.700 0.009 0.000 2.400 113 S HA -0.011 nan 4.470 nan 0.000 0.295 113 S C -0.707 173.902 174.600 0.015 0.000 1.113 113 S CA -0.562 57.642 58.200 0.008 0.000 1.064 113 S CB 0.081 63.279 63.200 -0.002 0.000 0.990 113 S HN 0.087 8.751 8.310 0.005 -0.351 0.502 114 L N 6.900 128.136 121.223 0.022 0.000 2.305 114 L HA 0.254 nan 4.340 nan 0.000 0.281 114 L C -0.736 176.148 176.870 0.024 0.000 1.085 114 L CA -0.500 54.358 54.840 0.029 0.000 0.813 114 L CB 0.626 42.707 42.059 0.038 0.000 1.157 114 L HN 0.252 8.494 8.230 0.021 0.000 0.436 115 N N 4.096 122.812 118.700 0.025 0.000 3.344 115 N HA 0.252 nan 4.740 nan 0.000 0.296 115 N C -0.711 174.814 175.510 0.025 0.000 1.571 115 N CA -0.743 52.320 53.050 0.020 0.000 0.844 115 N CB 1.099 39.593 38.487 0.012 0.000 1.718 115 N HN 0.467 8.758 8.380 0.031 0.107 0.589 116 S N -2.479 113.233 115.700 0.021 0.000 2.419 116 S HA -0.232 nan 4.470 nan 0.000 0.235 116 S C 0.656 175.270 174.600 0.022 0.000 1.019 116 S CA 2.623 60.836 58.200 0.023 0.000 0.982 116 S CB 0.083 63.294 63.200 0.017 0.000 0.789 116 S HN 0.222 8.542 8.310 0.016 0.000 0.490 117 R N -1.058 119.453 120.500 0.017 0.000 2.265 117 R HA 0.118 nan 4.340 nan 0.000 0.194 117 R C -0.884 175.426 176.300 0.018 0.000 0.931 117 R CA 0.475 56.582 56.100 0.012 0.000 1.032 117 R CB 1.606 31.912 30.300 0.010 0.000 0.980 117 R HN -0.400 8.084 8.270 0.016 -0.205 0.497 118 V N 0.593 120.524 119.914 0.028 0.000 2.380 118 V HA 0.192 nan 4.120 nan 0.000 0.286 118 V C -2.413 173.715 176.094 0.057 0.000 1.015 118 V CA -1.283 61.043 62.300 0.042 0.000 0.834 118 V CB 1.478 33.323 31.823 0.037 0.000 1.009 118 V HN -0.415 8.037 8.190 0.026 -0.247 0.428 119 A N 7.453 130.323 122.820 0.083 0.000 2.515 119 A HA 0.623 nan 4.320 nan 0.000 0.298 119 A C -2.585 175.089 177.584 0.151 0.000 1.059 119 A CA -1.289 50.811 52.037 0.104 0.000 0.698 119 A CB 2.757 21.823 19.000 0.110 0.000 1.289 119 A HN -0.002 8.091 8.150 0.087 0.109 0.404 120 S N 0.071 115.844 115.700 0.121 0.000 2.617 120 S HA 0.245 nan 4.470 nan 0.000 0.269 120 S C -0.680 173.976 174.600 0.093 0.000 1.292 120 S CA -0.714 57.560 58.200 0.122 0.000 1.010 120 S CB 1.254 64.505 63.200 0.085 0.000 0.944 120 S HN -0.112 8.255 8.310 0.094 0.000 0.536 121 I N 0.958 121.544 120.570 0.026 0.000 2.460 121 I HA 0.097 nan 4.170 nan 0.000 0.298 121 I C -1.026 175.039 176.117 -0.087 0.000 0.989 121 I CA -1.793 59.428 61.300 -0.132 0.000 1.173 121 I CB 2.483 40.180 38.000 -0.505 0.000 1.338 121 I HN 0.462 8.705 8.210 0.055 0.000 0.456 122 S N 6.780 122.428 115.700 -0.087 0.000 2.562 122 S HA 0.046 nan 4.470 nan 0.000 0.281 122 S C -0.801 173.765 174.600 -0.056 0.000 1.333 122 S CA 0.509 58.676 58.200 -0.055 0.000 1.052 122 S CB 0.602 63.775 63.200 -0.045 0.000 0.884 122 S HN 0.456 8.706 8.310 -0.099 0.000 0.506 123 L N 2.978 124.182 121.223 -0.031 0.000 2.418 123 L HA 0.261 nan 4.340 nan 0.000 0.265 123 L C -1.364 175.497 176.870 -0.014 0.000 1.143 123 L CA -2.719 52.112 54.840 -0.014 0.000 0.809 123 L CB 0.145 42.201 42.059 -0.005 0.000 1.124 123 L HN 0.209 8.423 8.230 -0.026 0.000 0.456 124 P HA 0.106 nan 4.420 nan 0.000 0.277 124 P C -1.215 176.080 177.300 -0.007 0.000 1.240 124 P CA -0.414 62.680 63.100 -0.011 0.000 0.798 124 P CB 0.736 32.430 31.700 -0.009 0.000 0.979 128 c N 2.404 120.977 118.600 -0.046 0.000 2.637 128 c HA 0.024 nan 4.570 nan 0.000 0.418 128 c C 0.121 174.151 174.090 -0.100 0.000 1.319 128 c CA -0.177 56.112 56.329 -0.068 0.000 1.949 128 c CB 0.173 42.646 42.510 -0.062 0.000 2.639 128 c HN 0.247 8.454 8.230 -0.039 0.000 0.594 129 A N 4.446 127.173 122.820 -0.156 0.000 2.371 129 A HA 0.189 nan 4.320 nan 0.000 0.257 129 A C -0.710 176.756 177.584 -0.196 0.000 1.089 129 A CA -0.157 51.772 52.037 -0.179 0.000 0.794 129 A CB 0.660 19.521 19.000 -0.231 0.000 1.029 129 A HN 0.237 8.283 8.150 -0.174 0.000 0.488 133 G N 1.661 110.423 108.800 -0.063 0.000 2.258 133 G HA2 -0.340 nan 3.960 nan 0.000 0.233 133 G HA3 -0.340 nan 3.960 nan 0.000 0.233 133 G C -0.365 174.500 174.900 -0.059 0.000 1.006 133 G CA -0.014 45.055 45.100 -0.052 0.000 0.620 133 G HN 0.540 8.681 8.290 -0.066 0.110 0.511 134 T N 4.936 119.442 114.554 -0.080 0.000 2.853 134 T HA -0.126 nan 4.350 nan 0.000 0.298 134 T C -0.750 173.904 174.700 -0.077 0.000 0.978 134 T CA 1.726 63.777 62.100 -0.081 0.000 1.152 134 T CB 0.155 68.955 68.868 -0.113 0.000 0.914 134 T HN -0.413 7.682 8.240 -0.094 0.089 0.539 135 Q N 5.407 125.177 119.800 -0.050 0.000 2.288 135 Q HA 0.450 nan 4.340 nan 0.000 0.254 135 Q C -1.132 174.849 176.000 -0.033 0.000 0.932 135 Q CA 0.085 55.868 55.803 -0.034 0.000 0.902 135 Q CB 1.489 30.223 28.738 -0.006 0.000 1.203 135 Q HN 0.231 8.476 8.270 -0.042 0.000 0.415 136 c N 3.518 122.100 118.600 -0.030 0.000 2.971 136 c HA 0.794 nan 4.570 nan 0.000 0.310 136 c C -1.617 172.478 174.090 0.008 0.000 1.285 136 c CA -1.786 54.528 56.329 -0.024 0.000 1.593 136 c CB 4.020 46.495 42.510 -0.058 0.000 2.076 136 c HN 0.560 8.663 8.230 -0.032 0.108 0.472 137 L N 1.158 122.395 121.223 0.023 0.000 2.280 137 L HA 0.803 nan 4.340 nan 0.000 0.287 137 L C -2.197 174.687 176.870 0.023 0.000 1.023 137 L CA -1.033 53.835 54.840 0.046 0.000 0.819 137 L CB 2.139 44.248 42.059 0.083 0.000 1.212 137 L HN 0.592 8.833 8.230 0.019 0.000 0.420 138 I N 8.197 128.765 120.570 -0.003 0.000 2.377 138 I HA 0.582 nan 4.170 nan 0.000 0.293 138 I C -1.755 174.335 176.117 -0.044 0.000 0.987 138 I CA -0.781 60.512 61.300 -0.013 0.000 1.185 138 I CB 1.299 39.290 38.000 -0.015 0.000 1.341 138 I HN 1.158 9.372 8.210 0.007 0.000 0.455 139 S N 5.333 121.000 115.700 -0.054 0.000 2.564 139 S HA 0.818 nan 4.470 nan 0.000 0.274 139 S C -0.867 173.622 174.600 -0.185 0.000 1.124 139 S CA -1.848 56.250 58.200 -0.170 0.000 0.869 139 S CB 3.420 66.477 63.200 -0.240 0.000 1.105 139 S HN -0.118 8.190 8.310 -0.003 0.000 0.472 140 G N -0.706 107.908 108.800 -0.310 0.000 2.328 140 G HA2 0.300 nan 3.960 nan 0.000 0.295 140 G HA3 0.300 nan 3.960 nan 0.000 0.295 140 G C -2.011 172.689 174.900 -0.333 0.000 1.413 140 G CA 0.486 45.421 45.100 -0.276 0.000 0.817 140 G HN 0.400 8.469 8.290 -0.369 0.000 0.546 141 W N 0.447 121.699 121.300 -0.080 0.000 3.194 141 W HA 0.311 nan 4.660 nan 0.000 0.408 141 W C -0.044 176.492 176.519 0.028 0.000 1.072 141 W CA -0.907 56.360 57.345 -0.130 0.000 1.953 141 W CB 0.038 29.247 29.460 -0.418 0.000 1.091 141 W HN 0.535 8.891 8.180 0.293 0.000 0.699 142 G N 0.185 109.129 108.800 0.239 0.000 2.588 142 G HA2 -0.123 nan 3.960 nan 0.000 0.278 142 G HA3 -0.123 nan 3.960 nan 0.000 0.278 142 G C -1.284 173.559 174.900 -0.096 0.000 1.307 142 G CA -0.693 44.537 45.100 0.217 0.000 1.016 142 G HN -0.390 8.191 8.290 0.165 -0.193 0.503 143 N N -0.193 118.277 118.700 -0.384 0.000 2.356 143 N HA -0.232 nan 4.740 nan 0.000 0.252 143 N C 1.050 176.402 175.510 -0.262 0.000 1.241 143 N CA 1.179 53.845 53.050 -0.640 0.000 0.861 143 N CB 0.727 38.898 38.487 -0.527 0.000 1.075 143 N HN 0.074 8.341 8.380 -0.187 0.000 0.461 144 T N 0.495 114.913 114.554 -0.227 0.000 3.069 144 T HA 0.101 nan 4.350 nan 0.000 0.252 144 T C -0.048 174.608 174.700 -0.073 0.000 1.053 144 T CA -0.199 61.836 62.100 -0.108 0.000 0.964 144 T CB 0.932 69.754 68.868 -0.075 0.000 1.005 144 T HN 0.106 8.163 8.240 -0.304 0.000 0.532 145 K N 2.555 122.904 120.400 -0.085 0.000 2.221 145 K HA 0.377 nan 4.320 nan 0.000 0.258 145 K C -0.082 176.503 176.600 -0.026 0.000 0.944 145 K CA -1.208 55.054 56.287 -0.043 0.000 0.823 145 K CB 2.162 34.642 32.500 -0.034 0.000 1.113 145 K HN -0.783 7.582 8.250 -0.137 -0.197 0.431 146 S N 2.498 118.194 115.700 -0.007 0.000 2.406 146 S HA -0.167 nan 4.470 nan 0.000 0.228 146 S C -0.599 174.009 174.600 0.013 0.000 1.020 146 S CA 1.533 59.738 58.200 0.008 0.000 0.965 146 S CB 0.717 63.925 63.200 0.013 0.000 0.798 146 S HN 0.238 8.544 8.310 -0.006 0.000 0.488 147 S N -0.447 115.259 115.700 0.010 0.000 2.707 147 S HA 0.202 nan 4.470 nan 0.000 0.303 147 S C -0.567 174.042 174.600 0.016 0.000 1.132 147 S CA -1.001 57.209 58.200 0.016 0.000 1.046 147 S CB 1.703 64.912 63.200 0.015 0.000 1.004 147 S HN -0.746 7.567 8.310 0.005 0.000 0.483 148 G N 1.758 110.572 108.800 0.023 0.000 2.685 148 G HA2 -0.298 nan 3.960 nan 0.000 0.387 148 G HA3 -0.298 nan 3.960 nan 0.000 0.387 148 G C -2.052 172.865 174.900 0.028 0.000 1.324 148 G CA -0.779 44.338 45.100 0.029 0.000 0.878 148 G HN 0.162 8.468 8.290 0.028 0.000 0.527 149 T N -3.691 110.891 114.554 0.047 0.000 2.916 149 T HA 0.458 nan 4.350 nan 0.000 0.298 149 T C -1.567 173.175 174.700 0.070 0.000 1.031 149 T CA -1.426 60.711 62.100 0.061 0.000 0.993 149 T CB 2.707 71.704 68.868 0.215 0.000 1.045 149 T HN -0.369 7.904 8.240 0.054 0.000 0.454 150 S N 2.528 118.213 115.700 -0.025 0.000 2.599 150 S HA 0.226 nan 4.470 nan 0.000 0.269 150 S C -2.228 172.319 174.600 -0.087 0.000 1.135 150 S CA 0.157 58.377 58.200 0.034 0.000 1.027 150 S CB 1.315 64.523 63.200 0.014 0.000 1.129 150 S HN 0.518 9.084 8.310 -0.195 -0.372 0.458 151 Y N 5.970 126.304 120.300 0.056 0.000 2.350 151 Y HA 0.193 nan 4.550 nan 0.000 0.340 151 Y C -1.304 174.638 175.900 0.070 0.000 1.006 151 Y CA -2.869 55.275 58.100 0.073 0.000 1.166 151 Y CB 0.226 38.735 38.460 0.083 0.000 1.168 151 Y HN 0.044 8.604 8.280 0.465 0.000 0.502 152 P HA 0.050 nan 4.420 nan 0.000 0.274 152 P C -1.516 175.904 177.300 0.201 0.000 1.231 152 P CA -0.302 62.886 63.100 0.147 0.000 0.790 152 P CB 1.284 33.039 31.700 0.093 0.000 0.951 153 D N 0.042 120.536 120.400 0.156 0.000 2.305 153 D HA -0.021 nan 4.640 nan 0.000 0.206 153 D C -1.188 175.258 176.300 0.243 0.000 0.974 153 D CA 1.222 55.307 54.000 0.142 0.000 0.871 153 D CB 0.692 41.540 40.800 0.081 0.000 0.947 153 D HN 0.595 9.037 8.370 0.121 0.000 0.516 154 V N -8.709 111.351 119.914 0.243 0.000 2.850 154 V HA 0.507 nan 4.120 nan 0.000 0.315 154 V C -1.024 175.137 176.094 0.111 0.000 1.064 154 V CA -3.408 59.040 62.300 0.246 0.000 0.979 154 V CB 2.558 34.444 31.823 0.105 0.000 1.039 154 V HN -0.870 7.423 8.190 0.173 0.000 0.452 155 L N 2.582 123.743 121.223 -0.104 0.000 2.455 155 L HA 0.108 nan 4.340 nan 0.000 0.272 155 L C -0.644 175.973 176.870 -0.423 0.000 1.174 155 L CA 0.829 55.275 54.840 -0.657 0.000 0.869 155 L CB 0.963 42.559 42.059 -0.772 0.000 1.130 155 L HN -0.114 8.362 8.230 0.083 -0.196 0.474 156 K N 5.126 125.254 120.400 -0.453 0.000 2.156 156 K HA 0.699 nan 4.320 nan 0.000 0.250 156 K C -1.465 174.882 176.600 -0.422 0.000 0.955 156 K CA -2.273 53.800 56.287 -0.357 0.000 0.855 156 K CB 2.226 34.586 32.500 -0.233 0.000 1.101 156 K HN -0.269 7.643 8.250 -0.564 0.000 0.434 157 c N 0.029 118.288 118.600 -0.568 0.000 2.634 157 c HA 0.929 nan 4.570 nan 0.000 0.313 157 c C -2.033 171.730 174.090 -0.546 0.000 1.198 157 c CA -0.552 55.388 56.329 -0.648 0.000 1.605 157 c CB 3.068 44.974 42.510 -1.007 0.000 2.196 157 c HN 0.695 8.547 8.230 -0.629 0.000 0.486 158 L N 1.898 123.011 121.223 -0.184 0.000 2.464 158 L HA 0.477 nan 4.340 nan 0.000 0.266 158 L C -2.755 174.202 176.870 0.144 0.000 0.965 158 L CA -0.505 54.372 54.840 0.063 0.000 0.833 158 L CB 4.544 46.649 42.059 0.075 0.000 1.296 158 L HN 0.998 9.138 8.230 -0.150 0.000 0.405 159 K N 5.857 126.405 120.400 0.247 0.000 2.234 159 K HA 0.560 nan 4.320 nan 0.000 0.277 159 K C -1.610 175.106 176.600 0.194 0.000 1.038 159 K CA -0.536 55.861 56.287 0.184 0.000 0.888 159 K CB 0.939 33.545 32.500 0.177 0.000 1.091 159 K HN 0.527 8.977 8.250 0.333 0.000 0.467 160 A N 4.604 127.468 122.820 0.072 0.000 2.486 160 A HA 0.644 nan 4.320 nan 0.000 0.300 160 A C -3.251 174.249 177.584 -0.139 0.000 1.048 160 A CA -2.893 49.099 52.037 -0.073 0.000 0.696 160 A CB 2.281 21.219 19.000 -0.104 0.000 1.278 160 A HN 0.719 8.890 8.150 0.036 0.000 0.405 161 P HA 0.502 nan 4.420 nan 0.000 0.281 161 P C -1.089 176.136 177.300 -0.126 0.000 1.249 161 P CA -1.004 62.007 63.100 -0.150 0.000 0.810 161 P CB 0.924 32.546 31.700 -0.131 0.000 1.008 162 I N 0.612 121.126 120.570 -0.094 0.000 2.618 162 I HA -0.044 nan 4.170 nan 0.000 0.284 162 I C -0.019 176.079 176.117 -0.033 0.000 1.146 162 I CA 0.897 62.166 61.300 -0.053 0.000 1.425 162 I CB -0.100 37.781 38.000 -0.198 0.000 1.383 162 I HN 0.219 8.363 8.210 -0.109 0.000 0.562 163 L N 7.465 128.705 121.223 0.029 0.000 2.421 163 L HA 0.370 nan 4.340 nan 0.000 0.263 163 L C -0.320 176.568 176.870 0.031 0.000 1.122 163 L CA -0.632 54.219 54.840 0.020 0.000 0.804 163 L CB 0.351 42.432 42.059 0.037 0.000 1.150 163 L HN 0.381 8.570 8.230 0.105 0.104 0.457 164 S N 0.836 116.546 115.700 0.017 0.000 2.568 164 S HA -0.159 nan 4.470 nan 0.000 0.282 164 S C 0.542 175.168 174.600 0.042 0.000 1.338 164 S CA 0.295 58.507 58.200 0.019 0.000 1.045 164 S CB 1.061 64.268 63.200 0.012 0.000 0.873 164 S HN 0.356 8.672 8.310 0.009 0.000 0.516 165 D N 3.492 123.918 120.400 0.044 0.000 2.264 165 D HA -0.134 nan 4.640 nan 0.000 0.208 165 D C 2.227 178.560 176.300 0.056 0.000 0.966 165 D CA 3.615 57.653 54.000 0.062 0.000 0.864 165 D CB -0.194 40.640 40.800 0.058 0.000 0.933 165 D HN 0.608 8.997 8.370 0.030 0.000 0.499 166 S N -1.126 114.597 115.700 0.039 0.000 2.387 166 S HA -0.166 nan 4.470 nan 0.000 0.226 166 S C 1.904 176.524 174.600 0.034 0.000 1.026 166 S CA 2.903 61.124 58.200 0.035 0.000 0.972 166 S CB 0.144 63.358 63.200 0.023 0.000 0.814 166 S HN -0.006 8.307 8.310 0.031 0.015 0.477 167 S N 2.270 117.989 115.700 0.030 0.000 2.406 167 S HA -0.197 nan 4.470 nan 0.000 0.228 167 S C 1.889 176.511 174.600 0.036 0.000 1.020 167 S CA 2.635 60.849 58.200 0.024 0.000 0.965 167 S CB 0.016 63.226 63.200 0.017 0.000 0.798 167 S HN -0.511 7.816 8.310 0.028 0.000 0.488 168 c N 3.269 121.909 118.600 0.066 0.000 2.432 168 c HA -0.301 nan 4.570 nan 0.000 0.277 168 c C 1.767 175.942 174.090 0.141 0.000 1.249 168 c CA 4.141 60.537 56.329 0.112 0.000 1.725 168 c CB -1.459 41.123 42.510 0.120 0.000 2.028 168 c HN 0.143 8.410 8.230 0.063 0.000 0.477 169 K N -1.410 119.055 120.400 0.108 0.000 2.217 169 K HA -0.308 nan 4.320 nan 0.000 0.202 169 K C 1.522 178.170 176.600 0.080 0.000 1.051 169 K CA 2.942 59.296 56.287 0.112 0.000 0.952 169 K CB -0.091 32.460 32.500 0.085 0.000 0.736 169 K HN 0.144 8.448 8.250 0.089 0.000 0.453 170 S N -1.643 114.083 115.700 0.042 0.000 2.406 170 S HA -0.186 nan 4.470 nan 0.000 0.228 170 S C 0.730 175.307 174.600 -0.038 0.000 1.020 170 S CA 2.443 60.649 58.200 0.008 0.000 0.965 170 S CB 0.233 63.432 63.200 -0.001 0.000 0.798 170 S HN -0.363 7.973 8.310 0.043 0.000 0.488 171 A N -0.820 121.952 122.820 -0.082 0.000 1.929 171 A HA -0.046 nan 4.320 nan 0.000 0.216 171 A C -0.171 177.136 177.584 -0.461 0.000 1.176 171 A CA 1.970 53.833 52.037 -0.289 0.000 0.628 171 A CB 0.769 19.544 19.000 -0.375 0.000 0.816 171 A HN -0.431 7.702 8.150 -0.030 0.000 0.444 172 Y N -4.994 115.334 120.300 0.047 0.000 2.562 172 Y HA 0.465 nan 4.550 nan 0.000 0.363 172 Y C -2.724 173.234 175.900 0.098 0.000 0.991 172 Y CA -3.870 54.289 58.100 0.098 0.000 1.121 172 Y CB -0.466 38.082 38.460 0.147 0.000 1.159 172 Y HN -0.419 7.921 8.280 0.100 0.000 0.651 173 P HA -0.212 nan 4.420 nan 0.000 0.260 173 P C 0.250 177.624 177.300 0.123 0.000 1.172 173 P CA 1.342 64.510 63.100 0.113 0.000 0.760 173 P CB -0.259 31.481 31.700 0.066 0.000 0.773 174 G N 3.916 112.778 108.800 0.103 0.000 2.168 174 G HA2 -0.387 nan 3.960 nan 0.000 0.257 174 G HA3 -0.387 nan 3.960 nan 0.000 0.257 174 G C 0.055 175.011 174.900 0.093 0.000 0.997 174 G CA 0.897 46.045 45.100 0.080 0.000 0.708 174 G HN 0.605 8.952 8.290 0.095 0.000 0.520 175 Q N -2.441 117.452 119.800 0.156 0.000 2.245 175 Q HA 0.114 nan 4.340 nan 0.000 0.250 175 Q C -0.281 175.853 176.000 0.224 0.000 0.830 175 Q CA -0.201 55.704 55.803 0.170 0.000 0.950 175 Q CB 1.709 30.612 28.738 0.274 0.000 1.124 175 Q HN -0.423 7.920 8.270 0.192 0.043 0.502 176 I N 1.108 121.805 120.570 0.211 0.000 2.352 176 I HA 0.015 nan 4.170 nan 0.000 0.290 176 I C -0.741 175.454 176.117 0.130 0.000 1.036 176 I CA -1.735 59.676 61.300 0.186 0.000 1.336 176 I CB -1.173 36.921 38.000 0.157 0.000 1.407 176 I HN -0.336 7.993 8.210 0.198 0.000 0.497 177 T N 2.953 117.582 114.554 0.125 0.000 2.884 177 T HA 0.429 nan 4.350 nan 0.000 0.277 177 T C 1.403 176.155 174.700 0.087 0.000 0.976 177 T CA -1.567 60.586 62.100 0.089 0.000 0.956 177 T CB 1.899 70.812 68.868 0.076 0.000 1.113 177 T HN -0.402 7.933 8.240 0.157 0.000 0.554 178 S N -2.196 113.542 115.700 0.062 0.000 2.547 178 S HA -0.189 nan 4.470 nan 0.000 0.235 178 S C 0.824 175.463 174.600 0.064 0.000 0.980 178 S CA 2.199 60.432 58.200 0.055 0.000 0.941 178 S CB -0.195 63.019 63.200 0.024 0.000 0.763 178 S HN 0.288 8.627 8.310 0.048 0.000 0.532 179 N N -0.107 118.643 118.700 0.084 0.000 2.268 179 N HA 0.107 nan 4.740 nan 0.000 0.204 179 N C -1.430 174.195 175.510 0.192 0.000 1.124 179 N CA -0.111 53.016 53.050 0.128 0.000 0.838 179 N CB 0.762 39.343 38.487 0.156 0.000 0.994 179 N HN -0.659 7.695 8.380 0.084 0.076 0.489 180 M N -0.590 119.110 119.600 0.167 0.000 2.518 180 M HA 0.511 nan 4.480 nan 0.000 0.300 180 M C -1.998 174.416 176.300 0.190 0.000 1.175 180 M CA -0.095 55.284 55.300 0.131 0.000 0.890 180 M CB 4.723 37.382 32.600 0.099 0.000 1.710 180 M HN -0.618 7.675 8.290 0.147 0.085 0.453 181 F N -3.515 116.478 119.950 0.071 0.000 2.603 181 F HA 0.639 nan 4.527 nan 0.000 0.317 181 F C -2.278 173.563 175.800 0.069 0.000 1.066 181 F CA -2.616 55.420 58.000 0.060 0.000 0.941 181 F CB 3.103 42.138 39.000 0.058 0.000 1.291 181 F HN 0.552 8.730 8.300 -0.203 0.000 0.472 182 c N 0.219 118.970 118.600 0.252 0.000 2.366 182 c HA 0.816 nan 4.570 nan 0.000 0.345 182 c C -1.110 173.181 174.090 0.335 0.000 1.209 182 c CA -0.821 55.614 56.329 0.177 0.000 2.050 182 c CB 1.485 44.067 42.510 0.121 0.000 2.359 182 c HN 0.820 9.226 8.230 0.293 0.000 0.527 183 A N 3.150 126.152 122.820 0.304 0.000 2.569 183 A HA 0.539 nan 4.320 nan 0.000 0.282 183 A C -2.518 175.108 177.584 0.070 0.000 1.165 183 A CA -0.127 52.006 52.037 0.160 0.000 0.747 183 A CB 1.912 20.937 19.000 0.043 0.000 1.215 183 A HN 0.516 8.877 8.150 0.352 0.000 0.431 184 Y N 2.186 122.520 120.300 0.058 0.000 2.367 184 Y HA -0.014 nan 4.550 nan 0.000 0.342 184 Y C 0.613 176.529 175.900 0.028 0.000 0.979 184 Y CA -1.462 56.661 58.100 0.038 0.000 1.161 184 Y CB 0.759 39.238 38.460 0.033 0.000 1.155 184 Y HN 0.501 8.841 8.280 0.100 0.000 0.503 185 L N 5.971 127.266 121.223 0.120 0.000 2.265 185 L HA -0.247 nan 4.340 nan 0.000 0.215 185 L C 1.260 178.174 176.870 0.073 0.000 1.117 185 L CA 2.169 57.051 54.840 0.069 0.000 0.782 185 L CB -1.156 40.926 42.059 0.037 0.000 0.914 185 L HN 0.557 8.845 8.230 0.097 0.000 0.441 186 E N -3.613 116.650 120.200 0.105 0.000 2.268 186 E HA -0.175 nan 4.350 nan 0.000 0.195 186 E C 0.950 177.587 176.600 0.062 0.000 0.995 186 E CA 0.425 56.867 56.400 0.069 0.000 0.836 186 E CB -0.217 29.517 29.700 0.058 0.000 0.763 186 E HN 0.231 8.654 8.360 0.148 0.026 0.491 187 G N 1.126 109.987 108.800 0.102 0.000 3.399 187 G HA2 -0.414 nan 3.960 nan 0.000 0.685 187 G HA3 -0.414 nan 3.960 nan 0.000 0.685 187 G C -0.930 173.999 174.900 0.047 0.000 0.952 187 G CA -0.150 44.999 45.100 0.082 0.000 0.793 187 G HN -0.482 7.738 8.290 0.161 0.166 0.492 188 K N 1.833 122.255 120.400 0.037 0.000 7.012 188 K HA -0.593 nan 4.320 nan 0.000 0.677 188 K C -2.326 174.393 176.600 0.199 0.000 2.516 188 K CA 1.010 57.350 56.287 0.088 0.000 1.841 188 K CB 0.144 32.655 32.500 0.019 0.000 1.900 188 K HN 0.416 8.707 8.250 0.068 0.000 0.293 189 D N -0.907 119.581 120.400 0.147 0.000 2.742 189 D HA 0.296 nan 4.640 nan 0.000 0.262 189 D C -1.322 175.046 176.300 0.114 0.000 1.240 189 D CA -0.461 53.628 54.000 0.148 0.000 0.752 189 D CB 3.759 44.629 40.800 0.115 0.000 1.290 189 D HN 0.030 8.464 8.370 0.107 0.000 0.420 190 S N -0.720 115.063 115.700 0.139 0.000 2.624 190 S HA 0.524 nan 4.470 nan 0.000 0.263 190 S C -0.983 173.658 174.600 0.069 0.000 1.287 190 S CA 0.031 58.298 58.200 0.111 0.000 0.990 190 S CB 1.183 64.484 63.200 0.168 0.000 0.950 190 S HN 0.201 8.624 8.310 0.189 0.000 0.561 191 c N -1.113 117.528 118.600 0.067 0.000 3.293 191 c HA 0.385 nan 4.570 nan 0.000 0.362 191 c C -1.657 172.494 174.090 0.102 0.000 1.539 191 c CA -0.947 55.418 56.329 0.059 0.000 1.201 191 c CB 3.387 45.907 42.510 0.018 0.000 1.770 191 c HN 0.188 8.691 8.230 0.084 -0.223 0.440 192 Q N 1.296 121.168 119.800 0.121 0.000 2.286 192 Q HA -0.151 nan 4.340 nan 0.000 0.290 192 Q C 0.639 176.816 176.000 0.294 0.000 1.049 192 Q CA 1.197 57.120 55.803 0.200 0.000 0.923 192 Q CB -0.247 28.610 28.738 0.199 0.000 1.183 192 Q HN 0.717 9.042 8.270 0.093 0.000 0.383 193 G N 6.601 115.590 108.800 0.315 0.000 2.254 193 G HA2 -0.430 nan 3.960 nan 0.000 0.225 193 G HA3 -0.430 nan 3.960 nan 0.000 0.225 193 G C 0.607 175.737 174.900 0.384 0.000 1.003 193 G CA 1.145 46.486 45.100 0.402 0.000 0.622 193 G HN 0.685 9.140 8.290 0.274 0.000 0.507 194 D N 1.732 122.292 120.400 0.266 0.000 2.347 194 D HA -0.001 nan 4.640 nan 0.000 0.213 194 D C 0.372 176.781 176.300 0.181 0.000 0.985 194 D CA 1.326 55.454 54.000 0.213 0.000 0.879 194 D CB 0.215 41.102 40.800 0.145 0.000 0.919 194 D HN 0.178 8.599 8.370 0.229 0.087 0.526 195 S N -0.450 115.360 115.700 0.183 0.000 2.715 195 S HA -0.515 nan 4.470 nan 0.000 0.318 195 S C 0.606 175.222 174.600 0.027 0.000 1.242 195 S CA 3.156 61.448 58.200 0.153 0.000 1.044 195 S CB -0.063 63.279 63.200 0.238 0.000 0.760 195 S HN -0.484 7.914 8.310 0.210 0.038 0.501 196 G N 5.160 113.963 108.800 0.004 0.000 2.225 196 G HA2 -0.442 nan 3.960 nan 0.000 0.254 196 G HA3 -0.442 nan 3.960 nan 0.000 0.254 196 G C -0.453 174.481 174.900 0.057 0.000 0.988 196 G CA 0.243 45.330 45.100 -0.022 0.000 0.625 196 G HN 0.662 8.986 8.290 0.057 0.000 0.527 197 G N 0.479 109.340 108.800 0.102 0.000 2.616 197 G HA2 0.310 nan 3.960 nan 0.000 0.268 197 G HA3 0.310 nan 3.960 nan 0.000 0.268 197 G C -2.711 172.273 174.900 0.139 0.000 1.213 197 G CA -2.021 43.154 45.100 0.126 0.000 0.926 197 G HN -0.459 7.806 8.290 0.109 0.090 0.523 198 P HA 0.304 nan 4.420 nan 0.000 0.282 198 P C -1.797 175.567 177.300 0.107 0.000 1.249 198 P CA -0.650 62.542 63.100 0.153 0.000 0.806 198 P CB 0.950 32.807 31.700 0.263 0.000 0.984 199 V N 2.152 122.108 119.914 0.070 0.000 2.349 199 V HA 0.362 nan 4.120 nan 0.000 0.284 199 V C -1.186 174.918 176.094 0.017 0.000 1.014 199 V CA -0.865 61.438 62.300 0.006 0.000 0.826 199 V CB 0.966 32.747 31.823 -0.070 0.000 1.009 199 V HN 0.302 8.463 8.190 0.090 0.083 0.431 200 V N 7.741 127.657 119.914 0.004 0.000 2.398 200 V HA 0.646 nan 4.120 nan 0.000 0.286 200 V C -1.597 174.479 176.094 -0.030 0.000 1.026 200 V CA -1.331 60.945 62.300 -0.041 0.000 0.868 200 V CB 2.298 34.083 31.823 -0.064 0.000 0.982 200 V HN 0.568 8.775 8.190 0.027 0.000 0.443 201 c N 7.498 126.067 118.600 -0.052 0.000 2.397 201 c HA 0.517 nan 4.570 nan 0.000 0.325 201 c C -0.103 173.956 174.090 -0.051 0.000 1.201 201 c CA -1.605 54.693 56.329 -0.053 0.000 1.377 201 c CB 2.054 44.513 42.510 -0.085 0.000 2.038 201 c HN 0.773 8.965 8.230 -0.064 0.000 0.457 202 S N 5.205 120.884 115.700 -0.035 0.000 3.631 202 S HA -0.416 nan 4.470 nan 0.000 0.366 202 S C 0.325 174.906 174.600 -0.031 0.000 0.993 202 S CA 1.095 59.277 58.200 -0.029 0.000 1.167 202 S CB -1.345 61.834 63.200 -0.035 0.000 0.909 202 S HN 1.026 9.321 8.310 -0.025 0.000 0.478 203 G N -5.065 103.717 108.800 -0.031 0.000 2.168 203 G HA2 -0.497 nan 3.960 nan 0.000 0.263 203 G HA3 -0.497 nan 3.960 nan 0.000 0.263 203 G C -1.036 173.815 174.900 -0.082 0.000 0.977 203 G CA 0.356 45.431 45.100 -0.043 0.000 0.659 203 G HN 0.310 8.587 8.290 -0.021 0.000 0.533 210 Q N 1.486 121.305 119.800 0.032 0.000 2.373 210 Q HA 0.244 nan 4.340 nan 0.000 0.210 210 Q C -0.602 175.571 176.000 0.288 0.000 0.913 210 Q CA 0.107 55.960 55.803 0.082 0.000 0.911 210 Q CB 2.526 31.239 28.738 -0.041 0.000 1.040 210 Q HN 0.638 8.913 8.270 0.009 0.000 0.521 211 G N -3.342 105.639 108.800 0.301 0.000 2.672 211 G HA2 0.599 nan 3.960 nan 0.000 0.292 211 G HA3 0.599 nan 3.960 nan 0.000 0.292 211 G C -3.159 171.857 174.900 0.193 0.000 1.375 211 G CA -0.762 44.541 45.100 0.339 0.000 0.890 211 G HN -0.305 8.094 8.290 0.182 0.000 0.476 212 I N 0.190 120.873 120.570 0.187 0.000 2.466 212 I HA 0.369 nan 4.170 nan 0.000 0.289 212 I C -0.673 175.576 176.117 0.220 0.000 1.026 212 I CA -1.257 60.142 61.300 0.165 0.000 1.078 212 I CB 3.640 41.700 38.000 0.101 0.000 1.249 212 I HN -0.353 7.958 8.210 0.168 0.000 0.429 213 V N 7.832 127.899 119.914 0.255 0.000 2.475 213 V HA -0.224 nan 4.120 nan 0.000 0.292 213 V C -0.691 175.448 176.094 0.075 0.000 1.003 213 V CA 1.993 64.401 62.300 0.181 0.000 1.120 213 V CB -1.914 30.033 31.823 0.207 0.000 0.937 213 V HN 0.509 8.833 8.190 0.225 0.000 0.476 214 S N 8.474 124.110 115.700 -0.107 0.000 3.066 214 S HA 0.549 nan 4.470 nan 0.000 0.235 214 S C -1.206 173.479 174.600 0.141 0.000 0.995 214 S CA 0.732 59.004 58.200 0.119 0.000 0.835 214 S CB 2.329 65.590 63.200 0.101 0.000 0.814 214 S HN 0.004 8.032 8.310 -0.470 0.000 0.594 215 W N -3.198 117.932 121.300 -0.284 0.000 2.895 215 W HA 0.335 nan 4.660 nan 0.000 0.377 215 W C -2.675 173.664 176.519 -0.300 0.000 1.191 215 W CA -0.704 56.478 57.345 -0.272 0.000 1.179 215 W CB 2.357 31.655 29.460 -0.270 0.000 1.469 215 W HN 0.308 8.197 8.180 -0.484 0.000 0.577 216 G N -3.098 105.738 108.800 0.061 0.000 2.342 216 G HA2 0.102 nan 3.960 nan 0.000 0.297 216 G HA3 0.102 nan 3.960 nan 0.000 0.297 216 G C -2.221 172.815 174.900 0.225 0.000 1.313 216 G CA 0.169 45.206 45.100 -0.104 0.000 0.830 216 G HN -0.048 8.457 8.290 0.358 0.000 0.506 220 c N 2.098 120.732 118.600 0.058 0.000 3.359 220 c HA 0.214 nan 4.570 nan 0.000 0.194 220 c C -1.280 172.840 174.090 0.049 0.000 1.659 220 c CA -1.152 55.208 56.329 0.051 0.000 1.338 220 c CB -1.532 41.001 42.510 0.038 0.000 2.109 220 c HN 0.332 8.594 8.230 0.052 0.000 0.518 221 Q N -1.501 118.328 119.800 0.048 0.000 2.985 221 Q HA 0.031 nan 4.340 nan 0.000 0.218 221 Q C -1.644 174.375 176.000 0.031 0.000 1.013 221 Q CA -0.255 55.570 55.803 0.036 0.000 0.946 221 Q CB 1.539 30.298 28.738 0.035 0.000 2.194 221 Q HN 0.113 8.416 8.270 0.055 0.000 0.539 222 K N 3.173 123.584 120.400 0.019 0.000 2.447 222 K HA -0.190 nan 4.320 nan 0.000 0.281 222 K C -0.048 176.546 176.600 -0.011 0.000 1.031 222 K CA 0.966 57.261 56.287 0.012 0.000 1.019 222 K CB -0.015 32.490 32.500 0.008 0.000 0.918 222 K HN 0.342 8.602 8.250 0.017 0.000 0.476 223 N N 2.710 121.400 118.700 -0.016 0.000 2.741 223 N HA -0.407 nan 4.740 nan 0.000 0.251 223 N C -1.232 174.193 175.510 -0.142 0.000 1.112 223 N CA 1.549 54.562 53.050 -0.062 0.000 0.750 223 N CB -0.168 38.277 38.487 -0.070 0.000 1.119 223 N HN 0.671 8.949 8.380 0.008 0.107 0.561 224 K N -2.166 118.183 120.400 -0.086 0.000 2.877 224 K HA 0.451 nan 4.320 nan 0.000 0.176 224 K C -2.407 174.230 176.600 0.061 0.000 1.075 224 K CA -3.004 53.226 56.287 -0.095 0.000 0.939 224 K CB 0.481 32.973 32.500 -0.012 0.000 1.237 224 K HN -0.626 7.536 8.250 -0.026 0.073 0.607 225 P HA 0.013 nan 4.420 nan 0.000 0.273 225 P C -0.289 177.054 177.300 0.070 0.000 1.250 225 P CA -0.448 62.711 63.100 0.100 0.000 0.793 225 P CB 1.047 32.797 31.700 0.084 0.000 1.011 226 G N -2.322 106.492 108.800 0.023 0.000 2.491 226 G HA2 0.080 nan 3.960 nan 0.000 0.242 226 G HA3 0.080 nan 3.960 nan 0.000 0.242 226 G C -1.332 173.259 174.900 -0.514 0.000 1.266 226 G CA -0.451 44.504 45.100 -0.242 0.000 0.844 226 G HN -0.186 8.225 8.290 0.110 -0.055 0.571 227 V N 3.159 122.449 119.914 -1.040 0.000 2.459 227 V HA 0.684 nan 4.120 nan 0.000 0.295 227 V C -1.064 174.287 176.094 -1.238 0.000 1.029 227 V CA -1.067 60.549 62.300 -1.139 0.000 0.874 227 V CB 1.082 31.805 31.823 -1.834 0.000 0.985 227 V HN 0.527 8.099 8.190 -1.030 0.000 0.438 228 Y N 5.100 125.000 120.300 -0.667 0.000 2.409 228 Y HA 0.436 nan 4.550 nan 0.000 0.343 228 Y C -0.231 175.379 175.900 -0.484 0.000 0.973 228 Y CA -2.296 55.411 58.100 -0.655 0.000 1.064 228 Y CB 3.610 41.386 38.460 -1.141 0.000 1.207 228 Y HN 1.038 8.931 8.280 -0.645 0.000 0.452 229 T N 5.919 120.438 114.554 -0.057 0.000 2.888 229 T HA -0.104 nan 4.350 nan 0.000 0.301 229 T C -0.447 174.382 174.700 0.215 0.000 1.001 229 T CA 1.358 63.510 62.100 0.087 0.000 1.147 229 T CB -0.268 68.648 68.868 0.081 0.000 0.931 229 T HN 0.393 8.623 8.240 -0.015 0.000 0.541 230 K N 7.800 128.410 120.400 0.351 0.000 2.171 230 K HA 0.050 nan 4.320 nan 0.000 0.274 230 K C 1.158 178.002 176.600 0.405 0.000 1.110 230 K CA -0.486 56.075 56.287 0.457 0.000 0.952 230 K CB -0.233 32.489 32.500 0.370 0.000 1.309 230 K HN 0.220 8.549 8.250 0.313 0.109 0.414 231 V N 4.710 124.852 119.914 0.380 0.000 2.469 231 V HA -0.413 nan 4.120 nan 0.000 0.251 231 V C 1.493 177.747 176.094 0.267 0.000 1.064 231 V CA 3.854 66.372 62.300 0.364 0.000 1.066 231 V CB -0.878 31.086 31.823 0.234 0.000 0.667 231 V HN 0.236 8.660 8.190 0.390 0.000 0.461 232 c N -1.967 116.722 118.600 0.148 0.000 2.419 232 c HA -0.248 nan 4.570 nan 0.000 0.283 232 c C 1.996 176.090 174.090 0.008 0.000 1.373 232 c CA 2.184 58.552 56.329 0.064 0.000 1.781 232 c CB -2.048 40.473 42.510 0.018 0.000 1.886 232 c HN 0.348 8.656 8.230 0.152 0.014 0.520 233 N N 1.639 120.290 118.700 -0.081 0.000 2.512 233 N HA -0.142 nan 4.740 nan 0.000 0.183 233 N C 0.620 175.877 175.510 -0.422 0.000 1.073 233 N CA 1.723 54.585 53.050 -0.313 0.000 0.911 233 N CB -0.234 37.934 38.487 -0.531 0.000 0.964 233 N HN -0.319 8.026 8.380 -0.015 0.027 0.447 234 Y N -4.003 116.371 120.300 0.124 0.000 2.531 234 Y HA 0.113 nan 4.550 nan 0.000 0.249 234 Y C 0.236 176.273 175.900 0.228 0.000 1.168 234 Y CA -0.108 58.126 58.100 0.222 0.000 1.226 234 Y CB 0.449 39.077 38.460 0.280 0.000 1.177 234 Y HN -0.069 8.087 8.280 0.102 0.185 0.527 235 V N 0.323 120.364 119.914 0.212 0.000 2.343 235 V HA -0.484 nan 4.120 nan 0.000 0.247 235 V C 1.435 177.585 176.094 0.093 0.000 1.051 235 V CA 4.915 67.291 62.300 0.127 0.000 1.036 235 V CB -0.891 30.971 31.823 0.065 0.000 0.654 235 V HN -0.687 7.587 8.190 0.141 0.000 0.451 236 S N -1.142 114.621 115.700 0.104 0.000 2.406 236 S HA -0.278 nan 4.470 nan 0.000 0.228 236 S C 1.561 176.232 174.600 0.119 0.000 1.020 236 S CA 2.674 60.921 58.200 0.078 0.000 0.965 236 S CB -0.021 63.220 63.200 0.068 0.000 0.798 236 S HN -0.074 8.299 8.310 0.104 0.000 0.488 237 W N 3.730 125.073 121.300 0.072 0.000 2.355 237 W HA -0.264 nan 4.660 nan 0.000 0.309 237 W C 1.264 177.796 176.519 0.021 0.000 1.206 237 W CA 2.986 60.378 57.345 0.079 0.000 1.284 237 W CB 0.053 29.639 29.460 0.211 0.000 1.145 237 W HN -0.400 8.018 8.180 0.397 0.000 0.502 238 I N -0.429 120.027 120.570 -0.190 0.000 2.163 238 I HA -0.771 nan 4.170 nan 0.000 0.243 238 I C 1.894 177.739 176.117 -0.453 0.000 1.085 238 I CA 4.479 65.489 61.300 -0.485 0.000 1.347 238 I CB -0.334 37.562 38.000 -0.174 0.000 1.044 238 I HN 0.288 8.626 8.210 0.214 0.000 0.408 239 K N -1.177 119.073 120.400 -0.249 0.000 2.026 239 K HA -0.412 nan 4.320 nan 0.000 0.208 239 K C 2.474 178.928 176.600 -0.242 0.000 1.048 239 K CA 3.817 59.971 56.287 -0.221 0.000 0.929 239 K CB -0.229 32.202 32.500 -0.115 0.000 0.713 239 K HN -0.105 8.060 8.250 -0.141 0.000 0.439 240 Q N -2.514 117.164 119.800 -0.204 0.000 2.172 240 Q HA -0.210 nan 4.340 nan 0.000 0.200 240 Q C 2.550 178.403 176.000 -0.244 0.000 0.964 240 Q CA 2.883 58.585 55.803 -0.168 0.000 0.855 240 Q CB -0.381 28.309 28.738 -0.080 0.000 0.918 240 Q HN -0.182 7.989 8.270 -0.164 0.000 0.444 241 T N 2.977 117.278 114.554 -0.421 0.000 2.737 241 T HA -0.191 nan 4.350 nan 0.000 0.265 241 T C 2.539 176.914 174.700 -0.541 0.000 1.038 241 T CA 4.562 66.363 62.100 -0.499 0.000 1.144 241 T CB -0.356 67.997 68.868 -0.858 0.000 0.866 241 T HN -0.115 7.827 8.240 -0.498 0.000 0.434 242 I N -1.787 118.341 120.570 -0.736 0.000 2.546 242 I HA -0.149 nan 4.170 nan 0.000 0.255 242 I C 1.423 177.350 176.117 -0.317 0.000 1.163 242 I CA 2.903 63.694 61.300 -0.848 0.000 1.457 242 I CB -0.833 36.462 38.000 -1.174 0.000 1.092 242 I HN 0.038 7.818 8.210 -0.718 0.000 0.434 243 A N 0.529 123.213 122.820 -0.227 0.000 2.067 243 A HA -0.155 nan 4.320 nan 0.000 0.219 243 A C 1.085 178.642 177.584 -0.045 0.000 1.158 243 A CA 2.442 54.419 52.037 -0.101 0.000 0.661 243 A CB -0.493 18.453 19.000 -0.090 0.000 0.801 243 A HN 0.180 8.163 8.150 -0.277 0.000 0.452 244 S N -3.428 112.239 115.700 -0.055 0.000 2.578 244 S HA 0.077 nan 4.470 nan 0.000 0.231 244 S C -1.137 173.490 174.600 0.044 0.000 0.994 244 S CA 0.130 58.325 58.200 -0.007 0.000 0.956 244 S CB 0.787 63.973 63.200 -0.023 0.000 0.870 244 S HN -0.299 7.883 8.310 -0.117 0.058 0.494 245 N N 0.000 118.764 118.700 0.107 0.000 1.763 245 N HA 0.000 nan 4.740 nan 0.000 0.220 245 N CA 0.000 53.183 53.050 0.221 0.000 0.885 245 N CB 0.000 38.683 38.487 0.327 0.000 1.341 245 N HN 0.000 8.440 8.380 0.100 0.000 0.667