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 2tio_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 0.000 176.106 176.117 -0.018 0.000 1.063 16 I CA 0.000 61.293 61.300 -0.012 0.000 1.566 16 I CB 0.000 37.964 38.000 -0.060 0.000 1.214 17 V N 4.062 123.978 119.914 0.003 0.000 2.394 17 V HA 0.661 4.780 4.120 -0.000 0.000 0.282 17 V C 1.151 177.245 176.094 0.000 0.000 1.031 17 V CA 0.484 62.782 62.300 -0.003 0.000 0.881 17 V CB 1.168 32.995 31.823 0.006 0.000 0.982 17 V HN 1.153 nan 8.190 nan 0.000 0.451 18 G N 3.578 112.373 108.800 -0.009 0.000 2.153 18 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.252 18 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.252 18 G C 0.516 175.425 174.900 0.015 0.000 0.994 18 G CA 0.290 45.383 45.100 -0.011 0.000 0.698 18 G HN 1.281 nan 8.290 nan 0.000 0.521 19 G N -0.675 108.135 108.800 0.017 0.000 2.574 19 G HA2 0.841 4.801 3.960 -0.000 0.000 0.248 19 G HA3 0.841 4.801 3.960 -0.000 0.000 0.248 19 G C -0.273 174.693 174.900 0.110 0.000 1.422 19 G CA -0.306 44.817 45.100 0.039 0.000 1.051 19 G HN 1.335 nan 8.290 nan 0.000 0.560 20 Y N -3.387 116.891 120.300 -0.036 0.000 2.615 20 Y HA 0.656 5.206 4.550 -0.000 0.000 0.341 20 Y C -0.192 175.680 175.900 -0.047 0.000 1.089 20 Y CA -1.461 56.617 58.100 -0.036 0.000 1.049 20 Y CB 0.453 38.896 38.460 -0.029 0.000 1.296 20 Y HN 0.417 nan 8.280 nan 0.000 0.470 21 T N 1.550 116.138 114.554 0.057 0.000 2.817 21 T HA 0.075 4.425 4.350 -0.000 0.000 0.295 21 T C 0.844 175.537 174.700 -0.012 0.000 0.958 21 T CA -0.189 61.894 62.100 -0.029 0.000 1.157 21 T CB 0.231 69.116 68.868 0.028 0.000 0.898 21 T HN 0.911 nan 8.240 nan 0.000 0.536 22 c N 2.689 121.186 118.600 -0.171 0.000 2.429 22 c HA 0.347 4.917 4.570 -0.000 0.000 0.277 22 c C 1.709 175.801 174.090 0.003 0.000 1.262 22 c CA 0.468 56.724 56.329 -0.121 0.000 1.733 22 c CB -1.638 40.741 42.510 -0.218 0.000 2.010 22 c HN 1.257 nan 8.230 nan 0.000 0.483 23 G N -0.799 107.991 108.800 -0.017 0.000 2.742 23 G HA2 0.424 4.384 3.960 -0.000 0.000 0.686 23 G HA3 0.424 4.384 3.960 -0.000 0.000 0.686 23 G C -0.508 174.387 174.900 -0.008 0.000 1.220 23 G CA -0.493 44.612 45.100 0.009 0.000 0.783 23 G HN 1.022 nan 8.290 nan 0.000 0.646 24 A N 1.314 124.140 122.820 0.009 0.000 2.561 24 A HA 0.494 4.814 4.320 -0.000 0.000 0.251 24 A C 1.373 178.962 177.584 0.008 0.000 1.062 24 A CA 1.332 53.379 52.037 0.017 0.000 0.761 24 A CB -0.624 18.392 19.000 0.028 0.000 0.986 24 A HN 2.199 nan 8.150 nan 0.000 0.510 25 N N 0.326 119.028 118.700 0.003 0.000 2.741 25 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 25 N C 0.790 176.286 175.510 -0.025 0.000 1.112 25 N CA 1.411 54.457 53.050 -0.006 0.000 0.750 25 N CB -1.650 36.844 38.487 0.012 0.000 1.119 25 N HN 0.954 nan 8.380 nan 0.000 0.561 26 T N -4.397 110.132 114.554 -0.041 0.000 3.088 26 T HA 0.187 4.537 4.350 -0.000 0.000 0.259 26 T C 0.612 175.271 174.700 -0.069 0.000 1.122 26 T CA 0.481 62.563 62.100 -0.030 0.000 1.095 26 T CB 0.436 69.297 68.868 -0.012 0.000 0.930 26 T HN 0.056 nan 8.240 nan 0.000 0.508 27 V N 3.726 123.539 119.914 -0.169 0.000 2.320 27 V HA 0.284 4.404 4.120 -0.000 0.000 0.257 27 V C -1.527 174.305 176.094 -0.438 0.000 0.996 27 V CA -1.695 60.372 62.300 -0.389 0.000 0.928 27 V CB 1.134 32.663 31.823 -0.490 0.000 1.169 27 V HN 0.176 nan 8.190 nan 0.000 0.475 28 P HA -0.169 nan 4.420 nan 0.000 0.221 28 P C 1.039 178.318 177.300 -0.035 0.000 1.145 28 P CA 1.411 64.468 63.100 -0.072 0.000 0.795 28 P CB 0.087 31.814 31.700 0.046 0.000 0.775 29 Y N -1.340 118.986 120.300 0.043 0.000 2.482 29 Y HA 0.377 4.927 4.550 -0.000 0.000 0.270 29 Y C 1.239 177.179 175.900 0.066 0.000 1.152 29 Y CA -0.996 57.136 58.100 0.053 0.000 1.292 29 Y CB -1.245 37.242 38.460 0.046 0.000 1.070 29 Y HN -0.141 nan 8.280 nan 0.000 0.528 30 Q N 2.842 122.465 119.800 -0.296 0.000 2.297 30 Q HA 0.395 4.735 4.340 -0.000 0.000 0.267 30 Q C -0.443 175.625 176.000 0.114 0.000 1.006 30 Q CA -0.415 55.330 55.803 -0.098 0.000 0.896 30 Q CB 1.206 29.776 28.738 -0.280 0.000 1.186 30 Q HN 0.360 nan 8.270 nan 0.000 0.392 31 V N 1.039 121.064 119.914 0.185 0.000 2.960 31 V HA 0.841 4.960 4.120 -0.000 0.000 0.315 31 V C -0.747 175.490 176.094 0.238 0.000 1.087 31 V CA -0.714 61.695 62.300 0.183 0.000 0.982 31 V CB 2.118 33.998 31.823 0.095 0.000 1.039 31 V HN 0.720 nan 8.190 nan 0.000 0.437 32 S N 3.069 118.808 115.700 0.065 0.000 2.478 32 S HA 0.674 5.144 4.470 -0.000 0.000 0.312 32 S C -0.707 173.763 174.600 -0.218 0.000 1.094 32 S CA -0.743 57.425 58.200 -0.054 0.000 1.081 32 S CB 0.607 63.554 63.200 -0.422 0.000 1.007 32 S HN 0.795 nan 8.310 nan 0.000 0.475 33 L N 5.647 126.617 121.223 -0.422 0.000 2.260 33 L HA 0.468 4.807 4.340 -0.000 0.000 0.289 33 L C 0.715 177.091 176.870 -0.824 0.000 1.057 33 L CA -0.522 53.914 54.840 -0.673 0.000 0.811 33 L CB 0.648 42.111 42.059 -0.994 0.000 1.184 33 L HN 0.670 nan 8.230 nan 0.000 0.429 38 G N 0.569 109.295 108.800 -0.124 0.000 2.176 38 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.232 38 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.232 38 G C -0.189 174.809 174.900 0.163 0.000 0.986 38 G CA 0.678 45.797 45.100 0.031 0.000 0.643 38 G HN 2.090 nan 8.290 nan 0.000 0.522 39 Y N -2.702 117.570 120.300 -0.047 0.000 2.687 39 Y HA 0.669 5.218 4.550 -0.000 0.000 0.338 39 Y C -0.636 175.266 175.900 0.004 0.000 1.189 39 Y CA -1.513 56.562 58.100 -0.041 0.000 1.097 39 Y CB 0.107 38.538 38.460 -0.049 0.000 1.342 39 Y HN 0.487 nan 8.280 nan 0.000 0.461 40 H N 2.728 121.748 119.070 -0.084 0.000 2.819 40 H HA 0.381 4.937 4.556 -0.000 0.000 0.303 40 H C -0.097 175.208 175.328 -0.039 0.000 1.058 40 H CA 0.015 55.941 56.048 -0.203 0.000 1.471 40 H CB 0.548 30.167 29.762 -0.238 0.000 1.480 40 H HN 0.653 nan 8.280 nan 0.000 0.517 41 F N 1.099 120.588 119.950 -0.768 0.000 2.711 41 F HA 0.431 4.958 4.527 -0.000 0.000 0.296 41 F C -0.268 175.262 175.800 -0.450 0.000 1.096 41 F CA -0.671 57.051 58.000 -0.463 0.000 1.280 41 F CB 0.127 38.921 39.000 -0.343 0.000 1.060 41 F HN 0.419 nan 8.300 nan 0.000 0.608 42 c N 0.786 118.713 118.600 -1.122 0.000 3.239 42 c HA 0.776 5.346 4.570 -0.000 0.000 0.317 42 c C 0.701 174.558 174.090 -0.389 0.000 1.310 42 c CA -0.576 55.405 56.329 -0.580 0.000 1.371 42 c CB 1.140 43.377 42.510 -0.454 0.000 1.714 42 c HN 0.695 nan 8.230 nan 0.000 0.473 43 G N 0.056 108.836 108.800 -0.033 0.000 2.557 43 G HA2 0.810 4.770 3.960 -0.000 0.000 0.302 43 G HA3 0.810 4.770 3.960 -0.000 0.000 0.302 43 G C -0.238 174.687 174.900 0.041 0.000 1.311 43 G CA 0.194 45.378 45.100 0.140 0.000 1.030 43 G HN 1.420 nan 8.290 nan 0.000 0.509 44 G N -2.053 106.809 108.800 0.104 0.000 2.506 44 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 44 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 44 G C -1.420 173.568 174.900 0.146 0.000 1.425 44 G CA -0.284 44.870 45.100 0.090 0.000 0.788 44 G HN 0.903 nan 8.290 nan 0.000 0.490 45 S N -0.616 115.179 115.700 0.159 0.000 2.557 45 S HA 0.527 4.997 4.470 -0.000 0.000 0.291 45 S C -0.914 173.799 174.600 0.188 0.000 1.116 45 S CA -0.508 57.824 58.200 0.219 0.000 0.992 45 S CB 1.744 65.074 63.200 0.217 0.000 1.028 45 S HN 0.760 nan 8.310 nan 0.000 0.484 46 L N 4.912 126.260 121.223 0.208 0.000 2.313 46 L HA 0.463 4.802 4.340 -0.000 0.000 0.282 46 L C 0.647 177.612 176.870 0.159 0.000 1.092 46 L CA 0.162 55.106 54.840 0.174 0.000 0.831 46 L CB 0.168 42.325 42.059 0.163 0.000 1.159 46 L HN 0.827 nan 8.230 nan 0.000 0.442 47 I N 1.031 121.690 120.570 0.149 0.000 3.854 47 I HA 0.405 4.574 4.170 -0.000 0.000 0.312 47 I C -0.107 176.073 176.117 0.105 0.000 1.273 47 I CA -0.117 61.248 61.300 0.108 0.000 1.298 47 I CB -0.006 38.046 38.000 0.087 0.000 1.071 47 I HN 0.683 nan 8.210 nan 0.000 0.428 48 N N -0.209 118.578 118.700 0.145 0.000 3.179 48 N HA 0.109 4.849 4.740 -0.000 0.000 0.250 48 N C 0.379 175.974 175.510 0.141 0.000 1.507 48 N CA -0.084 53.047 53.050 0.135 0.000 0.883 48 N CB 0.625 39.196 38.487 0.140 0.000 1.435 48 N HN -0.082 nan 8.380 nan 0.000 0.532 49 S N -1.567 114.201 115.700 0.114 0.000 2.469 49 S HA -0.146 4.324 4.470 -0.000 0.000 0.238 49 S C 0.725 175.365 174.600 0.066 0.000 0.998 49 S CA 1.082 59.331 58.200 0.083 0.000 0.957 49 S CB -0.452 62.785 63.200 0.062 0.000 0.764 49 S HN 0.631 nan 8.310 nan 0.000 0.514 50 Q N -1.202 118.659 119.800 0.103 0.000 2.140 50 Q HA 0.266 4.606 4.340 -0.000 0.000 0.227 50 Q C -1.344 174.536 176.000 -0.200 0.000 0.798 50 Q CA -0.206 55.569 55.803 -0.046 0.000 0.987 50 Q CB 0.759 29.443 28.738 -0.090 0.000 1.161 50 Q HN 0.622 nan 8.270 nan 0.000 0.480 51 W N 0.140 121.450 121.300 0.016 0.000 2.915 51 W HA 0.535 5.195 4.660 -0.000 0.000 0.337 51 W C -0.717 175.820 176.519 0.030 0.000 1.102 51 W CA -0.574 56.780 57.345 0.016 0.000 1.224 51 W CB 1.398 30.859 29.460 0.001 0.000 1.416 51 W HN -0.360 nan 8.180 nan 0.000 0.503 52 V N 2.979 123.060 119.914 0.277 0.000 2.769 52 V HA 0.631 4.751 4.120 -0.000 0.000 0.312 52 V C -0.705 175.514 176.094 0.208 0.000 1.061 52 V CA -1.160 61.255 62.300 0.191 0.000 0.931 52 V CB 1.959 33.847 31.823 0.108 0.000 1.010 52 V HN 0.272 nan 8.190 nan 0.000 0.433 53 V N 2.702 122.716 119.914 0.165 0.000 2.495 53 V HA 0.766 4.886 4.120 -0.000 0.000 0.298 53 V C 0.042 176.203 176.094 0.112 0.000 1.031 53 V CA 0.056 62.447 62.300 0.151 0.000 0.871 53 V CB 1.682 33.588 31.823 0.139 0.000 0.988 53 V HN 0.972 nan 8.190 nan 0.000 0.432 54 S N 2.739 118.492 115.700 0.088 0.000 2.903 54 S HA 0.897 5.367 4.470 -0.000 0.000 0.314 54 S C -0.655 173.946 174.600 0.002 0.000 1.177 54 S CA 0.122 58.344 58.200 0.037 0.000 0.859 54 S CB 1.745 64.948 63.200 0.005 0.000 1.265 54 S HN 1.128 nan 8.310 nan 0.000 0.584 55 A N 0.491 123.271 122.820 -0.065 0.000 2.303 55 A HA 0.763 5.083 4.320 -0.000 0.000 0.317 55 A C 1.095 178.571 177.584 -0.180 0.000 1.149 55 A CA 0.127 52.093 52.037 -0.118 0.000 0.822 55 A CB 0.541 19.435 19.000 -0.176 0.000 1.131 55 A HN 1.307 nan 8.150 nan 0.000 0.493 56 A N 0.894 123.552 122.820 -0.270 0.000 1.972 56 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 56 A C 1.716 179.038 177.584 -0.437 0.000 1.169 56 A CA 1.731 53.480 52.037 -0.479 0.000 0.635 56 A CB -0.938 17.443 19.000 -1.032 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.258 116.617 119.070 -0.325 0.000 2.563 57 H HA 0.025 4.581 4.556 -0.000 0.000 0.272 57 H C 1.170 176.533 175.328 0.059 0.000 1.005 57 H CA 1.139 57.162 56.048 -0.043 0.000 1.171 57 H CB -0.473 29.344 29.762 0.092 0.000 1.351 57 H HN 0.399 nan 8.280 nan 0.000 0.602 58 c N 0.669 119.145 118.600 -0.207 0.000 2.799 58 c HA 0.086 4.655 4.570 -0.000 0.000 0.267 58 c C 0.818 174.970 174.090 0.102 0.000 1.257 58 c CA -0.666 55.634 56.329 -0.048 0.000 1.702 58 c CB -1.797 40.648 42.510 -0.108 0.000 1.934 58 c HN 0.583 nan 8.230 nan 0.000 0.594 59 Y N 3.294 123.584 120.300 -0.017 0.000 2.811 59 Y HA 0.237 4.787 4.550 -0.000 0.000 0.334 59 Y C 0.329 176.218 175.900 -0.018 0.000 1.247 59 Y CA 1.032 59.133 58.100 0.002 0.000 1.526 59 Y CB 0.091 38.542 38.460 -0.015 0.000 1.284 59 Y HN 0.309 nan 8.280 nan 0.000 0.586 60 K N 3.500 123.210 120.400 -1.150 0.000 2.598 60 K HA 0.357 4.677 4.320 -0.000 0.000 0.271 60 K C -1.378 174.734 176.600 -0.815 0.000 0.947 60 K CA -0.472 55.292 56.287 -0.872 0.000 0.854 60 K CB 1.046 33.164 32.500 -0.636 0.000 1.401 60 K HN 0.707 nan 8.250 nan 0.000 0.415 61 S N 0.514 115.904 115.700 -0.517 0.000 2.617 61 S HA 0.585 5.054 4.470 -0.000 0.000 0.269 61 S C 0.738 175.214 174.600 -0.208 0.000 1.292 61 S CA 0.289 58.322 58.200 -0.279 0.000 1.010 61 S CB 1.197 64.320 63.200 -0.129 0.000 0.944 61 S HN 1.288 nan 8.310 nan 0.000 0.536 62 G N 0.876 109.597 108.800 -0.132 0.000 2.289 62 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.280 62 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.280 62 G C -0.247 174.590 174.900 -0.106 0.000 1.089 62 G CA -0.065 44.971 45.100 -0.106 0.000 0.939 62 G HN 0.784 nan 8.290 nan 0.000 0.499 63 I N 0.019 120.539 120.570 -0.084 0.000 2.365 63 I HA 0.351 4.521 4.170 -0.000 0.000 0.291 63 I C 0.581 176.663 176.117 -0.060 0.000 1.004 63 I CA -0.346 60.933 61.300 -0.035 0.000 1.311 63 I CB 1.670 39.673 38.000 0.005 0.000 1.401 63 I HN 0.306 nan 8.210 nan 0.000 0.491 64 Q N 5.810 125.558 119.800 -0.086 0.000 2.331 64 Q HA 0.447 4.787 4.340 -0.000 0.000 0.267 64 Q C -1.589 174.322 176.000 -0.149 0.000 1.006 64 Q CA -0.716 55.017 55.803 -0.117 0.000 0.818 64 Q CB 2.156 30.795 28.738 -0.165 0.000 1.276 64 Q HN 0.483 nan 8.270 nan 0.000 0.450 65 V N 5.290 125.143 119.914 -0.102 0.000 2.406 65 V HA 0.391 4.511 4.120 -0.000 0.000 0.272 65 V C -0.089 175.971 176.094 -0.057 0.000 1.043 65 V CA -0.462 61.786 62.300 -0.087 0.000 0.915 65 V CB 0.952 32.750 31.823 -0.040 0.000 0.988 65 V HN 0.682 nan 8.190 nan 0.000 0.466 66 R N 6.071 126.514 120.500 -0.094 0.000 2.246 66 R HA 0.610 4.950 4.340 -0.000 0.000 0.332 66 R C -0.889 175.457 176.300 0.076 0.000 0.974 66 R CA -0.436 55.663 56.100 -0.001 0.000 0.837 66 R CB 1.347 31.508 30.300 -0.232 0.000 1.145 66 R HN 0.555 nan 8.270 nan 0.000 0.467 70 E N 0.394 120.698 120.200 0.174 0.000 2.301 70 E HA 0.405 4.755 4.350 -0.000 0.000 0.275 70 E C -0.004 176.801 176.600 0.341 0.000 1.030 70 E CA -0.264 56.258 56.400 0.204 0.000 0.852 70 E CB 2.637 32.381 29.700 0.074 0.000 1.060 70 E HN 0.199 nan 8.360 nan 0.000 0.401 71 D N 0.798 121.359 120.400 0.267 0.000 3.106 71 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 71 D C -0.138 176.360 176.300 0.331 0.000 1.540 71 D CA -0.071 54.096 54.000 0.279 0.000 1.389 71 D CB 0.215 41.096 40.800 0.134 0.000 1.080 71 D HN 0.244 nan 8.370 nan 0.000 0.270 72 N N 1.250 120.052 118.700 0.170 0.000 2.401 72 N HA 0.080 4.820 4.740 -0.000 0.000 0.255 72 N C 1.185 176.709 175.510 0.023 0.000 1.110 72 N CA -0.067 53.053 53.050 0.117 0.000 0.949 72 N CB 0.508 39.040 38.487 0.075 0.000 1.110 72 N HN 0.445 nan 8.380 nan 0.000 0.490 73 I N 0.317 120.824 120.570 -0.105 0.000 3.291 73 I HA 0.050 4.220 4.170 -0.000 0.000 0.279 73 I C 0.495 176.528 176.117 -0.140 0.000 1.294 73 I CA 0.558 61.687 61.300 -0.284 0.000 1.428 73 I CB -0.050 37.537 38.000 -0.689 0.000 1.070 73 I HN 0.242 nan 8.210 nan 0.000 0.478 74 N N 0.875 119.542 118.700 -0.055 0.000 2.205 74 N HA 0.247 4.987 4.740 -0.000 0.000 0.201 74 N C -0.171 175.346 175.510 0.012 0.000 1.128 74 N CA 0.282 53.321 53.050 -0.018 0.000 0.867 74 N CB 1.871 40.357 38.487 -0.001 0.000 0.996 74 N HN 0.192 nan 8.380 nan 0.000 0.503 75 V N 1.082 121.009 119.914 0.022 0.000 2.789 75 V HA 0.331 4.451 4.120 -0.000 0.000 0.311 75 V C -0.093 176.027 176.094 0.043 0.000 1.073 75 V CA -0.841 61.478 62.300 0.032 0.000 0.921 75 V CB 2.945 34.786 31.823 0.029 0.000 1.009 75 V HN -0.301 nan 8.190 nan 0.000 0.426 76 V N 3.550 123.486 119.914 0.037 0.000 2.368 76 V HA 0.280 4.400 4.120 -0.000 0.000 0.266 76 V C 0.759 176.854 176.094 0.001 0.000 1.045 76 V CA 0.129 62.440 62.300 0.017 0.000 0.899 76 V CB 0.777 32.596 31.823 -0.007 0.000 1.006 76 V HN 1.048 nan 8.190 nan 0.000 0.470 77 E N 3.491 123.692 120.200 0.002 0.000 2.473 77 E HA 0.447 4.797 4.350 -0.000 0.000 0.204 77 E C 0.885 177.478 176.600 -0.011 0.000 0.994 77 E CA 0.426 56.828 56.400 0.003 0.000 0.945 77 E CB 1.042 30.754 29.700 0.019 0.000 0.990 77 E HN 0.911 nan 8.360 nan 0.000 0.493 78 G N 1.340 110.122 108.800 -0.030 0.000 2.539 78 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 78 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 78 G C -0.117 174.764 174.900 -0.032 0.000 1.258 78 G CA -0.428 44.648 45.100 -0.040 0.000 0.846 78 G HN 0.040 nan 8.290 nan 0.000 0.647 79 N N -1.564 117.111 118.700 -0.041 0.000 2.980 79 N HA -0.143 4.597 4.740 -0.000 0.000 0.219 79 N C 0.460 175.952 175.510 -0.030 0.000 0.883 79 N CA 2.105 55.141 53.050 -0.024 0.000 1.018 79 N CB -0.868 37.620 38.487 0.002 0.000 1.041 79 N HN 0.929 nan 8.380 nan 0.000 0.592 80 E N 1.216 121.372 120.200 -0.072 0.000 2.366 80 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 80 E C 0.077 176.575 176.600 -0.170 0.000 1.051 80 E CA 0.378 56.725 56.400 -0.089 0.000 0.884 80 E CB 0.670 30.260 29.700 -0.183 0.000 1.006 80 E HN 0.119 nan 8.360 nan 0.000 0.417 81 Q N 1.775 121.546 119.800 -0.047 0.000 2.275 81 Q HA 0.338 4.678 4.340 -0.000 0.000 0.266 81 Q C -1.347 174.781 176.000 0.213 0.000 1.002 81 Q CA -0.598 55.189 55.803 -0.026 0.000 0.761 81 Q CB 1.222 29.970 28.738 0.017 0.000 1.255 81 Q HN 0.367 nan 8.270 nan 0.000 0.446 82 F N 3.444 123.374 119.950 -0.033 0.000 2.404 82 F HA 0.555 5.082 4.527 -0.000 0.000 0.354 82 F C 0.090 175.867 175.800 -0.040 0.000 1.122 82 F CA -1.190 56.785 58.000 -0.042 0.000 1.080 82 F CB 0.652 39.626 39.000 -0.044 0.000 1.131 82 F HN 0.339 nan 8.300 nan 0.000 0.471 83 I N 1.924 122.574 120.570 0.135 0.000 2.533 83 I HA 0.249 4.419 4.170 -0.000 0.000 0.290 83 I C -0.131 175.986 176.117 0.001 0.000 1.056 83 I CA -0.627 60.702 61.300 0.048 0.000 1.057 83 I CB 2.234 40.246 38.000 0.020 0.000 1.240 83 I HN 0.312 nan 8.210 nan 0.000 0.423 84 S N 3.671 119.363 115.700 -0.013 0.000 2.564 84 S HA 0.420 4.889 4.470 -0.000 0.000 0.278 84 S C 0.338 174.904 174.600 -0.057 0.000 1.333 84 S CA -0.639 57.539 58.200 -0.037 0.000 1.048 84 S CB 1.205 64.386 63.200 -0.032 0.000 0.900 84 S HN 0.679 nan 8.310 nan 0.000 0.505 85 A N 2.207 124.990 122.820 -0.061 0.000 2.451 85 A HA 0.306 4.625 4.320 -0.000 0.000 0.266 85 A C 1.274 178.813 177.584 -0.075 0.000 1.119 85 A CA -0.299 51.695 52.037 -0.072 0.000 0.786 85 A CB 0.185 19.154 19.000 -0.050 0.000 1.061 85 A HN 0.791 nan 8.150 nan 0.000 0.503 86 S N 1.609 117.241 115.700 -0.112 0.000 2.458 86 S HA 0.103 4.573 4.470 -0.000 0.000 0.223 86 S C 0.707 175.258 174.600 -0.082 0.000 1.019 86 S CA 1.060 59.198 58.200 -0.104 0.000 0.937 86 S CB -0.259 62.852 63.200 -0.148 0.000 0.788 86 S HN 0.786 nan 8.310 nan 0.000 0.511 87 K N 0.200 120.545 120.400 -0.092 0.000 2.583 87 K HA 0.335 4.655 4.320 -0.000 0.000 0.260 87 K C -1.951 174.662 176.600 0.023 0.000 0.931 87 K CA -0.345 55.927 56.287 -0.025 0.000 0.849 87 K CB 1.546 34.020 32.500 -0.044 0.000 1.347 87 K HN 0.052 nan 8.250 nan 0.000 0.425 88 S N 3.863 119.636 115.700 0.123 0.000 2.552 88 S HA 0.519 4.989 4.470 -0.000 0.000 0.314 88 S C -0.503 174.213 174.600 0.192 0.000 1.099 88 S CA -0.663 57.656 58.200 0.199 0.000 1.070 88 S CB 0.554 63.951 63.200 0.328 0.000 0.998 88 S HN 0.435 nan 8.310 nan 0.000 0.474 89 I N 3.471 124.168 120.570 0.212 0.000 2.371 89 I HA 0.290 4.459 4.170 -0.000 0.000 0.282 89 I C -0.372 175.890 176.117 0.241 0.000 1.031 89 I CA -0.697 60.725 61.300 0.203 0.000 1.180 89 I CB 1.057 39.193 38.000 0.226 0.000 1.336 89 I HN 0.244 nan 8.210 nan 0.000 0.467 90 V N 5.327 125.309 119.914 0.114 0.000 2.686 90 V HA 0.038 4.158 4.120 -0.000 0.000 0.295 90 V C 0.772 176.958 176.094 0.152 0.000 1.055 90 V CA -0.429 61.913 62.300 0.070 0.000 1.050 90 V CB 0.884 32.650 31.823 -0.096 0.000 0.984 90 V HN 0.595 nan 8.190 nan 0.000 0.482 91 H N 6.877 125.933 119.070 -0.024 0.000 3.070 91 H HA 0.031 4.586 4.556 -0.000 0.000 0.313 91 H C -1.699 173.603 175.328 -0.045 0.000 0.997 91 H CA -1.095 54.816 56.048 -0.229 0.000 1.438 91 H CB 1.483 30.885 29.762 -0.600 0.000 1.455 91 H HN 0.413 nan 8.280 nan 0.000 0.575 92 P HA -0.120 nan 4.420 nan 0.000 0.218 92 P C 0.728 178.054 177.300 0.043 0.000 1.146 92 P CA 1.363 64.425 63.100 -0.063 0.000 0.813 92 P CB 0.355 31.993 31.700 -0.103 0.000 0.778 93 S N -2.948 112.866 115.700 0.189 0.000 2.597 93 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 93 S C 0.239 174.945 174.600 0.177 0.000 0.955 93 S CA -0.526 57.795 58.200 0.202 0.000 0.933 93 S CB -0.807 62.530 63.200 0.228 0.000 0.788 93 S HN 0.142 nan 8.310 nan 0.000 0.488 94 Y N 3.891 124.240 120.300 0.082 0.000 2.620 94 Y HA 0.242 4.791 4.550 -0.000 0.000 0.330 94 Y C 0.051 175.945 175.900 -0.011 0.000 1.186 94 Y CA -0.516 57.587 58.100 0.005 0.000 1.467 94 Y CB 0.185 38.647 38.460 0.005 0.000 1.262 94 Y HN 0.038 nan 8.280 nan 0.000 0.550 95 N N 3.642 121.959 118.700 -0.638 0.000 2.479 95 N HA 0.090 4.830 4.740 -0.000 0.000 0.261 95 N C 0.223 175.203 175.510 -0.882 0.000 0.979 95 N CA 0.210 52.894 53.050 -0.610 0.000 0.930 95 N CB 1.385 39.697 38.487 -0.291 0.000 1.172 95 N HN 0.776 nan 8.380 nan 0.000 0.499 96 S N 2.915 118.083 115.700 -0.887 0.000 2.442 96 S HA -0.071 4.399 4.470 -0.000 0.000 0.236 96 S C 1.160 175.580 174.600 -0.300 0.000 1.007 96 S CA 0.623 58.496 58.200 -0.544 0.000 0.965 96 S CB 0.025 63.077 63.200 -0.247 0.000 0.773 96 S HN 0.574 nan 8.310 nan 0.000 0.504 97 N N 1.632 120.161 118.700 -0.284 0.000 2.290 97 N HA -0.026 4.714 4.740 -0.000 0.000 0.179 97 N C 1.830 177.171 175.510 -0.282 0.000 1.016 97 N CA 1.854 54.766 53.050 -0.231 0.000 0.871 97 N CB -0.375 38.005 38.487 -0.179 0.000 0.987 97 N HN 0.787 nan 8.380 nan 0.000 0.431 98 T N -1.574 112.808 114.554 -0.287 0.000 3.014 98 T HA 0.178 4.528 4.350 -0.000 0.000 0.250 98 T C 0.884 175.375 174.700 -0.349 0.000 1.060 98 T CA -0.134 61.783 62.100 -0.304 0.000 1.040 98 T CB 0.364 69.115 68.868 -0.195 0.000 0.971 98 T HN -0.049 nan 8.240 nan 0.000 0.497 99 L N 1.091 122.148 121.223 -0.277 0.000 4.696 99 L HA -0.143 4.197 4.340 -0.000 0.000 0.425 99 L C 0.275 177.169 176.870 0.039 0.000 1.115 99 L CA 0.331 55.111 54.840 -0.099 0.000 0.996 99 L CB -3.063 38.836 42.059 -0.265 0.000 2.077 99 L HN 0.667 nan 8.230 nan 0.000 0.792 100 N N 1.001 119.687 118.700 -0.024 0.000 2.492 100 N HA 0.085 4.825 4.740 -0.000 0.000 0.262 100 N C 0.662 176.216 175.510 0.073 0.000 1.202 100 N CA 0.635 53.705 53.050 0.034 0.000 0.926 100 N CB 0.149 38.631 38.487 -0.008 0.000 1.078 100 N HN 0.409 nan 8.380 nan 0.000 0.454 101 N N 1.060 119.795 118.700 0.059 0.000 2.780 101 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 101 N C -1.510 173.960 175.510 -0.068 0.000 1.102 101 N CA 0.275 53.253 53.050 -0.121 0.000 0.697 101 N CB -0.825 37.516 38.487 -0.244 0.000 1.028 101 N HN 0.595 nan 8.380 nan 0.000 0.554 102 D N 1.263 121.679 120.400 0.026 0.000 2.545 102 D HA 0.365 5.004 4.640 -0.000 0.000 0.227 102 D C -0.456 175.751 176.300 -0.155 0.000 1.150 102 D CA 0.237 54.242 54.000 0.008 0.000 1.046 102 D CB 0.003 40.906 40.800 0.173 0.000 1.098 102 D HN 0.460 nan 8.370 nan 0.000 0.502 103 I N 1.977 122.386 120.570 -0.269 0.000 2.752 103 I HA 0.441 4.611 4.170 -0.000 0.000 0.295 103 I C -1.719 174.353 176.117 -0.076 0.000 1.219 103 I CA -0.906 60.261 61.300 -0.222 0.000 1.030 103 I CB 1.765 39.485 38.000 -0.465 0.000 1.259 103 I HN 0.144 nan 8.210 nan 0.000 0.423 104 M N 7.723 127.359 119.600 0.060 0.000 2.421 104 M HA 0.539 5.019 4.480 -0.000 0.000 0.287 104 M C -2.310 174.131 176.300 0.235 0.000 1.183 104 M CA -0.594 54.807 55.300 0.168 0.000 0.916 104 M CB 2.212 34.863 32.600 0.086 0.000 1.701 104 M HN 0.513 nan 8.290 nan 0.000 0.470 105 L N 5.090 126.494 121.223 0.303 0.000 2.317 105 L HA 0.637 4.977 4.340 -0.000 0.000 0.281 105 L C -1.062 176.012 176.870 0.339 0.000 1.024 105 L CA -0.716 54.320 54.840 0.326 0.000 0.810 105 L CB 2.005 44.231 42.059 0.278 0.000 1.240 105 L HN 0.689 nan 8.230 nan 0.000 0.427 106 I N 3.256 124.006 120.570 0.300 0.000 2.418 106 I HA 0.326 4.496 4.170 -0.000 0.000 0.287 106 I C -0.254 175.793 176.117 -0.116 0.000 1.008 106 I CA -0.613 60.751 61.300 0.106 0.000 1.104 106 I CB 1.949 39.982 38.000 0.055 0.000 1.264 106 I HN 0.504 nan 8.210 nan 0.000 0.438 107 K N 7.032 127.152 120.400 -0.467 0.000 2.201 107 K HA 0.549 4.868 4.320 -0.000 0.000 0.278 107 K C -0.900 175.402 176.600 -0.496 0.000 1.027 107 K CA -0.556 55.125 56.287 -1.010 0.000 0.909 107 K CB 1.008 32.756 32.500 -1.254 0.000 1.062 107 K HN 0.561 nan 8.250 nan 0.000 0.465 108 L N 4.640 125.603 121.223 -0.434 0.000 2.371 108 L HA 0.165 4.504 4.340 -0.000 0.000 0.272 108 L C 1.627 178.376 176.870 -0.202 0.000 1.124 108 L CA -0.212 54.491 54.840 -0.228 0.000 0.816 108 L CB 1.076 43.045 42.059 -0.149 0.000 1.129 108 L HN 0.800 nan 8.230 nan 0.000 0.448 109 K N 1.333 121.655 120.400 -0.129 0.000 2.063 109 K HA -0.118 4.201 4.320 -0.000 0.000 0.208 109 K C 0.519 177.070 176.600 -0.082 0.000 1.048 109 K CA 1.342 57.570 56.287 -0.098 0.000 0.928 109 K CB 0.228 32.690 32.500 -0.063 0.000 0.713 109 K HN 0.770 nan 8.250 nan 0.000 0.442 110 S N -1.210 114.450 115.700 -0.068 0.000 2.570 110 S HA 0.667 5.137 4.470 -0.000 0.000 0.286 110 S C -0.752 173.821 174.600 -0.045 0.000 1.099 110 S CA -0.951 57.221 58.200 -0.048 0.000 0.913 110 S CB 1.942 65.125 63.200 -0.028 0.000 1.085 110 S HN 0.245 nan 8.310 nan 0.000 0.480 111 A N 1.343 124.145 122.820 -0.030 0.000 2.462 111 A HA 0.653 4.973 4.320 -0.000 0.000 0.243 111 A C 0.774 178.357 177.584 -0.001 0.000 1.076 111 A CA -0.024 52.005 52.037 -0.013 0.000 0.773 111 A CB -0.597 18.405 19.000 0.004 0.000 1.010 111 A HN 1.622 nan 8.150 nan 0.000 0.493 112 A N 2.067 124.894 122.820 0.011 0.000 2.332 112 A HA 0.539 4.858 4.320 -0.000 0.000 0.258 112 A C 0.604 178.201 177.584 0.022 0.000 1.087 112 A CA -0.150 51.899 52.037 0.020 0.000 0.802 112 A CB 0.102 19.122 19.000 0.035 0.000 1.042 112 A HN 0.915 nan 8.150 nan 0.000 0.489 113 S N 1.089 116.800 115.700 0.018 0.000 2.410 113 S HA 0.408 4.877 4.470 -0.000 0.000 0.304 113 S C -0.192 174.423 174.600 0.024 0.000 1.095 113 S CA -0.263 57.947 58.200 0.016 0.000 1.089 113 S CB -0.098 63.106 63.200 0.006 0.000 0.968 113 S HN 0.480 nan 8.310 nan 0.000 0.480 114 L N 4.792 126.033 121.223 0.030 0.000 2.349 114 L HA 0.422 4.762 4.340 -0.000 0.000 0.275 114 L C 0.479 177.367 176.870 0.030 0.000 1.115 114 L CA -0.282 54.580 54.840 0.036 0.000 0.820 114 L CB 0.268 42.352 42.059 0.043 0.000 1.135 114 L HN 0.738 nan 8.230 nan 0.000 0.445 115 N N -0.409 118.311 118.700 0.032 0.000 3.588 115 N HA 0.229 4.969 4.740 -0.000 0.000 0.340 115 N C 0.068 175.597 175.510 0.031 0.000 1.609 115 N CA -0.570 52.496 53.050 0.026 0.000 0.811 115 N CB 0.363 38.862 38.487 0.019 0.000 2.184 115 N HN 0.161 nan 8.380 nan 0.000 0.577 116 S N -0.759 114.957 115.700 0.026 0.000 2.387 116 S HA -0.004 4.465 4.470 -0.000 0.000 0.226 116 S C 1.463 176.081 174.600 0.030 0.000 1.026 116 S CA 0.730 58.947 58.200 0.028 0.000 0.972 116 S CB -0.325 62.888 63.200 0.022 0.000 0.814 116 S HN 0.381 nan 8.310 nan 0.000 0.477 117 R N 0.770 121.285 120.500 0.025 0.000 2.153 117 R HA 0.197 4.537 4.340 -0.000 0.000 0.218 117 R C 0.145 176.464 176.300 0.032 0.000 1.072 117 R CA 0.388 56.503 56.100 0.025 0.000 0.990 117 R CB -0.635 29.677 30.300 0.021 0.000 0.889 117 R HN 0.271 nan 8.270 nan 0.000 0.452 118 V N 1.066 121.004 119.914 0.040 0.000 2.409 118 V HA 0.704 4.824 4.120 -0.000 0.000 0.290 118 V C -0.424 175.711 176.094 0.067 0.000 1.017 118 V CA -0.891 61.441 62.300 0.053 0.000 0.841 118 V CB 1.434 33.286 31.823 0.049 0.000 1.003 118 V HN 0.281 nan 8.190 nan 0.000 0.426 119 A N 3.554 126.431 122.820 0.094 0.000 2.587 119 A HA 0.926 5.245 4.320 -0.000 0.000 0.293 119 A C -0.172 177.505 177.584 0.155 0.000 1.087 119 A CA -0.398 51.705 52.037 0.110 0.000 0.692 119 A CB 2.025 21.090 19.000 0.108 0.000 1.291 119 A HN 0.950 nan 8.150 nan 0.000 0.407 120 S N 0.173 115.947 115.700 0.124 0.000 2.632 120 S HA 0.706 5.175 4.470 -0.000 0.000 0.271 120 S C -0.191 174.460 174.600 0.085 0.000 1.260 120 S CA -0.341 57.932 58.200 0.123 0.000 1.010 120 S CB 1.027 64.281 63.200 0.090 0.000 0.965 120 S HN 1.254 nan 8.310 nan 0.000 0.534 121 I N 0.945 121.530 120.570 0.025 0.000 2.562 121 I HA 0.504 4.674 4.170 -0.000 0.000 0.301 121 I C -0.138 175.932 176.117 -0.078 0.000 1.003 121 I CA -0.269 60.948 61.300 -0.137 0.000 1.127 121 I CB 1.994 39.718 38.000 -0.460 0.000 1.304 121 I HN 0.794 nan 8.210 nan 0.000 0.446 122 S N 6.114 121.761 115.700 -0.089 0.000 2.584 122 S HA 0.528 4.998 4.470 -0.000 0.000 0.273 122 S C -0.248 174.325 174.600 -0.044 0.000 1.311 122 S CA -0.597 57.574 58.200 -0.049 0.000 1.034 122 S CB 0.576 63.751 63.200 -0.041 0.000 0.939 122 S HN 0.462 nan 8.310 nan 0.000 0.513 123 L N 4.275 125.488 121.223 -0.018 0.000 2.371 123 L HA 0.351 4.690 4.340 -0.000 0.000 0.272 123 L C -1.775 175.093 176.870 -0.004 0.000 1.124 123 L CA -1.943 52.897 54.840 0.001 0.000 0.816 123 L CB 0.355 42.423 42.059 0.015 0.000 1.129 123 L HN 0.389 nan 8.230 nan 0.000 0.448 124 P HA 0.086 nan 4.420 nan 0.000 0.272 124 P C -0.546 176.752 177.300 -0.003 0.000 1.223 124 P CA -0.298 62.798 63.100 -0.007 0.000 0.784 124 P CB 0.765 32.462 31.700 -0.005 0.000 0.923 128 c N 1.895 120.466 118.600 -0.048 0.000 2.656 128 c HA 0.816 5.386 4.570 -0.000 0.000 0.391 128 c C 1.476 175.503 174.090 -0.105 0.000 1.300 128 c CA 0.215 56.498 56.329 -0.076 0.000 2.302 128 c CB -0.151 42.316 42.510 -0.071 0.000 2.655 128 c HN 1.124 nan 8.230 nan 0.000 0.656 129 A N 2.187 124.907 122.820 -0.166 0.000 2.302 129 A HA 0.648 4.968 4.320 -0.000 0.000 0.285 129 A C 0.403 177.881 177.584 -0.178 0.000 1.105 129 A CA -0.172 51.758 52.037 -0.178 0.000 0.816 129 A CB 0.328 19.184 19.000 -0.239 0.000 1.067 129 A HN 1.075 nan 8.150 nan 0.000 0.489 133 G N 0.475 109.233 108.800 -0.071 0.000 2.268 133 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.240 133 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.240 133 G C 0.595 175.453 174.900 -0.069 0.000 1.010 133 G CA 0.679 45.741 45.100 -0.063 0.000 0.618 133 G HN 1.819 nan 8.290 nan 0.000 0.516 134 T N 1.675 116.178 114.554 -0.085 0.000 2.908 134 T HA 0.395 4.745 4.350 -0.000 0.000 0.301 134 T C 0.341 174.993 174.700 -0.079 0.000 1.019 134 T CA 0.684 62.734 62.100 -0.084 0.000 1.152 134 T CB 1.340 70.140 68.868 -0.112 0.000 0.966 134 T HN 0.448 nan 8.240 nan 0.000 0.540 135 Q N 1.703 121.472 119.800 -0.053 0.000 2.267 135 Q HA 0.444 4.784 4.340 -0.000 0.000 0.255 135 Q C -0.921 175.061 176.000 -0.030 0.000 0.923 135 Q CA -0.164 55.618 55.803 -0.035 0.000 0.925 135 Q CB 0.515 29.248 28.738 -0.008 0.000 1.195 135 Q HN 0.821 nan 8.270 nan 0.000 0.417 136 c N 2.384 120.969 118.600 -0.026 0.000 2.848 136 c HA 0.676 5.246 4.570 -0.000 0.000 0.317 136 c C -1.094 173.006 174.090 0.016 0.000 1.260 136 c CA -1.068 55.250 56.329 -0.019 0.000 1.656 136 c CB 1.123 43.603 42.510 -0.050 0.000 2.174 136 c HN 0.815 nan 8.230 nan 0.000 0.479 137 L N 2.153 123.395 121.223 0.032 0.000 2.287 137 L HA 0.719 5.059 4.340 -0.000 0.000 0.287 137 L C -0.817 176.076 176.870 0.038 0.000 1.022 137 L CA 0.003 54.876 54.840 0.055 0.000 0.814 137 L CB 0.370 42.482 42.059 0.087 0.000 1.217 137 L HN 0.580 nan 8.230 nan 0.000 0.420 138 I N 4.324 124.903 120.570 0.015 0.000 2.441 138 I HA 0.625 4.795 4.170 -0.000 0.000 0.295 138 I C -0.295 175.797 176.117 -0.041 0.000 0.994 138 I CA -0.318 60.988 61.300 0.010 0.000 1.144 138 I CB 1.912 39.928 38.000 0.025 0.000 1.314 138 I HN 0.739 nan 8.210 nan 0.000 0.445 139 S N 3.319 118.985 115.700 -0.056 0.000 2.564 139 S HA 1.004 5.474 4.470 -0.000 0.000 0.274 139 S C -0.548 173.939 174.600 -0.188 0.000 1.124 139 S CA -0.737 57.354 58.200 -0.183 0.000 0.869 139 S CB 2.445 65.489 63.200 -0.259 0.000 1.105 139 S HN 1.113 nan 8.310 nan 0.000 0.472 140 G N -0.153 108.450 108.800 -0.328 0.000 2.328 140 G HA2 0.409 4.369 3.960 -0.000 0.000 0.295 140 G HA3 0.409 4.369 3.960 -0.000 0.000 0.295 140 G C -1.482 173.214 174.900 -0.340 0.000 1.413 140 G CA -0.800 44.141 45.100 -0.266 0.000 0.817 140 G HN 0.647 nan 8.290 nan 0.000 0.546 141 W N 1.266 122.519 121.300 -0.078 0.000 3.015 141 W HA 0.409 5.069 4.660 -0.000 0.000 0.429 141 W C 0.976 177.549 176.519 0.089 0.000 0.976 141 W CA -0.185 57.073 57.345 -0.145 0.000 2.086 141 W CB 0.949 30.074 29.460 -0.558 0.000 1.125 141 W HN 0.793 nan 8.180 nan 0.000 0.721 142 G N 1.115 110.107 108.800 0.319 0.000 2.621 142 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.271 142 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.271 142 G C 0.072 175.030 174.900 0.097 0.000 1.236 142 G CA -0.430 44.878 45.100 0.347 0.000 0.958 142 G HN -0.052 nan 8.290 nan 0.000 0.512 143 N N -0.756 117.860 118.700 -0.140 0.000 2.293 143 N HA -0.034 4.706 4.740 -0.000 0.000 0.253 143 N C 1.452 176.841 175.510 -0.201 0.000 1.248 143 N CA 0.877 53.627 53.050 -0.500 0.000 0.845 143 N CB 0.821 39.063 38.487 -0.407 0.000 1.073 143 N HN 0.485 nan 8.380 nan 0.000 0.464 144 T N -1.131 113.306 114.554 -0.196 0.000 3.092 144 T HA 0.299 4.648 4.350 -0.000 0.000 0.258 144 T C 0.057 174.713 174.700 -0.074 0.000 1.031 144 T CA -0.147 61.897 62.100 -0.094 0.000 0.925 144 T CB 0.230 69.058 68.868 -0.065 0.000 1.036 144 T HN 0.200 nan 8.240 nan 0.000 0.544 145 K N 1.904 122.248 120.400 -0.094 0.000 2.358 145 K HA 0.541 4.860 4.320 -0.000 0.000 0.260 145 K C 1.081 177.659 176.600 -0.037 0.000 0.956 145 K CA -0.410 55.843 56.287 -0.057 0.000 0.834 145 K CB 1.835 34.301 32.500 -0.057 0.000 1.102 145 K HN 0.131 nan 8.250 nan 0.000 0.431 146 S N 0.362 116.053 115.700 -0.015 0.000 2.345 146 S HA -0.049 4.421 4.470 -0.000 0.000 0.220 146 S C 0.514 175.118 174.600 0.007 0.000 1.031 146 S CA 0.489 58.691 58.200 0.003 0.000 0.996 146 S CB 0.024 63.231 63.200 0.011 0.000 0.882 146 S HN 0.303 nan 8.310 nan 0.000 0.445 147 S N 1.660 117.363 115.700 0.003 0.000 2.475 147 S HA 0.739 5.209 4.470 -0.000 0.000 0.249 147 S C 0.268 174.870 174.600 0.003 0.000 1.298 147 S CA -0.215 57.989 58.200 0.008 0.000 1.125 147 S CB 0.537 63.742 63.200 0.010 0.000 1.054 147 S HN 1.026 nan 8.310 nan 0.000 0.484 148 G N 1.549 110.351 108.800 0.003 0.000 2.302 148 G HA2 0.248 4.207 3.960 -0.000 0.000 0.276 148 G HA3 0.248 4.207 3.960 -0.000 0.000 0.276 148 G C -1.260 173.632 174.900 -0.014 0.000 1.316 148 G CA -0.787 44.314 45.100 0.001 0.000 0.988 148 G HN 0.459 nan 8.290 nan 0.000 0.479 149 T N -0.070 114.474 114.554 -0.016 0.000 2.971 149 T HA 0.728 5.078 4.350 -0.000 0.000 0.304 149 T C -0.882 173.782 174.700 -0.061 0.000 1.038 149 T CA 0.142 62.212 62.100 -0.050 0.000 1.007 149 T CB 1.630 70.530 68.868 0.053 0.000 1.055 149 T HN 1.471 nan 8.240 nan 0.000 0.451 150 S N 2.220 117.805 115.700 -0.192 0.000 2.599 150 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 150 S C -1.897 172.561 174.600 -0.237 0.000 1.135 150 S CA -0.603 57.534 58.200 -0.106 0.000 1.027 150 S CB 0.340 63.504 63.200 -0.059 0.000 1.129 150 S HN 0.558 nan 8.310 nan 0.000 0.458 151 Y N 4.880 125.221 120.300 0.067 0.000 2.328 151 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 151 Y C -1.533 174.416 175.900 0.082 0.000 1.008 151 Y CA -1.428 56.725 58.100 0.088 0.000 1.129 151 Y CB 1.098 39.621 38.460 0.105 0.000 1.185 151 Y HN 0.482 nan 8.280 nan 0.000 0.476 152 P HA 0.183 nan 4.420 nan 0.000 0.279 152 P C -0.489 176.939 177.300 0.213 0.000 1.252 152 P CA -0.311 62.888 63.100 0.165 0.000 0.811 152 P CB 1.872 33.641 31.700 0.114 0.000 1.035 153 D N -0.496 120.003 120.400 0.165 0.000 2.216 153 D HA 0.008 4.648 4.640 -0.000 0.000 0.208 153 D C 0.851 177.300 176.300 0.250 0.000 0.960 153 D CA 0.980 55.070 54.000 0.149 0.000 0.861 153 D CB 0.100 40.957 40.800 0.096 0.000 0.985 153 D HN 0.277 nan 8.370 nan 0.000 0.493 154 V N -0.431 119.621 119.914 0.230 0.000 2.966 154 V HA 0.416 4.535 4.120 -0.000 0.000 0.317 154 V C 0.086 176.220 176.094 0.066 0.000 1.070 154 V CA -1.271 61.169 62.300 0.234 0.000 1.008 154 V CB 1.695 33.577 31.823 0.098 0.000 1.070 154 V HN -0.116 nan 8.190 nan 0.000 0.457 155 L N 3.200 124.311 121.223 -0.188 0.000 2.462 155 L HA 0.374 4.714 4.340 -0.000 0.000 0.272 155 L C 0.230 176.820 176.870 -0.467 0.000 1.166 155 L CA 0.671 55.049 54.840 -0.771 0.000 0.880 155 L CB -0.212 41.360 42.059 -0.812 0.000 1.142 155 L HN 0.729 nan 8.230 nan 0.000 0.473 156 K N 4.062 124.177 120.400 -0.475 0.000 2.118 156 K HA 0.522 4.842 4.320 -0.000 0.000 0.254 156 K C -0.914 175.424 176.600 -0.436 0.000 0.961 156 K CA -0.409 55.660 56.287 -0.364 0.000 0.876 156 K CB 1.639 33.998 32.500 -0.235 0.000 1.077 156 K HN 0.613 nan 8.250 nan 0.000 0.440 157 c N 1.462 119.704 118.600 -0.596 0.000 2.779 157 c HA 0.725 5.294 4.570 -0.000 0.000 0.314 157 c C -1.046 172.709 174.090 -0.558 0.000 1.231 157 c CA -0.782 55.158 56.329 -0.649 0.000 1.652 157 c CB 1.491 43.436 42.510 -0.942 0.000 2.198 157 c HN 0.764 nan 8.230 nan 0.000 0.483 158 L N 2.531 123.634 121.223 -0.200 0.000 2.565 158 L HA 0.520 4.860 4.340 -0.000 0.000 0.261 158 L C -1.394 175.564 176.870 0.146 0.000 0.932 158 L CA -0.214 54.659 54.840 0.055 0.000 0.878 158 L CB 1.353 43.450 42.059 0.064 0.000 1.333 158 L HN 0.476 nan 8.230 nan 0.000 0.409 159 K N 3.998 124.544 120.400 0.243 0.000 2.227 159 K HA 0.855 5.175 4.320 -0.000 0.000 0.280 159 K C -0.794 175.940 176.600 0.224 0.000 1.041 159 K CA -0.242 56.162 56.287 0.195 0.000 0.905 159 K CB 1.626 34.239 32.500 0.188 0.000 1.068 159 K HN 0.740 nan 8.250 nan 0.000 0.470 160 A N 4.965 127.850 122.820 0.108 0.000 2.455 160 A HA 0.611 4.931 4.320 -0.000 0.000 0.300 160 A C -2.720 174.806 177.584 -0.098 0.000 1.040 160 A CA -1.457 50.582 52.037 0.002 0.000 0.697 160 A CB 1.829 20.843 19.000 0.024 0.000 1.265 160 A HN 0.389 nan 8.150 nan 0.000 0.407 161 P HA 0.470 nan 4.420 nan 0.000 0.284 161 P C -0.559 176.668 177.300 -0.122 0.000 1.258 161 P CA -0.299 62.713 63.100 -0.147 0.000 0.824 161 P CB 1.028 32.630 31.700 -0.163 0.000 1.038 162 I N 2.442 122.956 120.570 -0.093 0.000 2.496 162 I HA 0.110 4.280 4.170 -0.000 0.000 0.285 162 I C 0.939 177.033 176.117 -0.038 0.000 1.080 162 I CA -0.323 60.944 61.300 -0.055 0.000 1.404 162 I CB 0.168 38.057 38.000 -0.185 0.000 1.403 162 I HN 0.119 nan 8.210 nan 0.000 0.539 163 L N 5.074 126.311 121.223 0.023 0.000 2.416 163 L HA 0.331 4.671 4.340 -0.000 0.000 0.262 163 L C 0.699 177.583 176.870 0.023 0.000 1.093 163 L CA -0.657 54.188 54.840 0.010 0.000 0.801 163 L CB 1.164 43.237 42.059 0.024 0.000 1.191 163 L HN 0.657 nan 8.230 nan 0.000 0.459 164 S N -1.170 114.536 115.700 0.010 0.000 2.576 164 S HA 0.039 4.509 4.470 -0.000 0.000 0.276 164 S C 0.495 175.116 174.600 0.036 0.000 1.339 164 S CA -0.731 57.476 58.200 0.012 0.000 1.039 164 S CB 1.096 64.298 63.200 0.003 0.000 0.902 164 S HN 0.561 nan 8.310 nan 0.000 0.516 165 D N 1.635 122.059 120.400 0.040 0.000 2.218 165 D HA -0.104 4.536 4.640 -0.000 0.000 0.204 165 D C 2.234 178.564 176.300 0.050 0.000 0.976 165 D CA 1.677 55.712 54.000 0.058 0.000 0.853 165 D CB -0.428 40.404 40.800 0.054 0.000 0.939 165 D HN 0.754 nan 8.370 nan 0.000 0.481 166 S N -0.215 115.504 115.700 0.032 0.000 2.355 166 S HA -0.104 4.365 4.470 -0.000 0.000 0.222 166 S C 2.183 176.797 174.600 0.024 0.000 1.031 166 S CA 1.155 59.371 58.200 0.026 0.000 0.993 166 S CB -0.335 62.874 63.200 0.016 0.000 0.859 166 S HN 0.023 nan 8.310 nan 0.000 0.453 167 S N 0.663 116.375 115.700 0.020 0.000 2.383 167 S HA -0.079 4.391 4.470 -0.000 0.000 0.227 167 S C 2.150 176.760 174.600 0.016 0.000 1.026 167 S CA 0.878 59.084 58.200 0.010 0.000 0.981 167 S CB -0.902 62.300 63.200 0.004 0.000 0.818 167 S HN 0.742 nan 8.310 nan 0.000 0.472 168 c N 2.335 120.965 118.600 0.050 0.000 2.442 168 c HA -0.046 4.524 4.570 -0.000 0.000 0.279 168 c C 2.465 176.622 174.090 0.112 0.000 1.237 168 c CA 1.008 57.392 56.329 0.092 0.000 1.722 168 c CB -1.058 41.524 42.510 0.120 0.000 2.056 168 c HN 0.530 nan 8.230 nan 0.000 0.469 169 K N 0.518 120.978 120.400 0.099 0.000 2.280 169 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 169 K C 2.128 178.769 176.600 0.069 0.000 1.047 169 K CA 1.553 57.903 56.287 0.106 0.000 0.942 169 K CB -0.145 32.406 32.500 0.085 0.000 0.739 169 K HN 0.478 nan 8.250 nan 0.000 0.457 170 S N 0.739 116.455 115.700 0.027 0.000 2.414 170 S HA -0.050 4.420 4.470 -0.000 0.000 0.227 170 S C 2.050 176.617 174.600 -0.056 0.000 1.022 170 S CA 0.950 59.147 58.200 -0.005 0.000 0.958 170 S CB 0.037 63.230 63.200 -0.013 0.000 0.797 170 S HN 0.413 nan 8.310 nan 0.000 0.493 171 A N 0.250 122.999 122.820 -0.119 0.000 1.929 171 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 171 A C 0.366 177.647 177.584 -0.505 0.000 1.176 171 A CA 0.873 52.700 52.037 -0.350 0.000 0.628 171 A CB -0.288 18.426 19.000 -0.476 0.000 0.816 171 A HN 0.515 nan 8.150 nan 0.000 0.444 172 Y N -0.480 119.856 120.300 0.059 0.000 2.562 172 Y HA 0.351 4.901 4.550 -0.000 0.000 0.363 172 Y C -2.730 173.233 175.900 0.105 0.000 0.991 172 Y CA -3.433 54.737 58.100 0.115 0.000 1.121 172 Y CB 0.073 38.649 38.460 0.194 0.000 1.159 172 Y HN 0.107 nan 8.280 nan 0.000 0.651 173 P HA 0.045 nan 4.420 nan 0.000 0.260 173 P C 1.005 178.377 177.300 0.120 0.000 1.185 173 P CA 1.540 64.707 63.100 0.111 0.000 0.763 173 P CB 0.502 32.242 31.700 0.066 0.000 0.776 174 G N 3.280 112.144 108.800 0.106 0.000 2.155 174 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 174 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 174 G C 0.701 175.657 174.900 0.093 0.000 0.983 174 G CA 0.222 45.371 45.100 0.083 0.000 0.676 174 G HN 0.575 nan 8.290 nan 0.000 0.528 175 Q N -1.044 118.852 119.800 0.160 0.000 2.245 175 Q HA 0.334 4.673 4.340 -0.000 0.000 0.236 175 Q C 0.729 176.868 176.000 0.233 0.000 0.842 175 Q CA -0.144 55.758 55.803 0.165 0.000 0.945 175 Q CB 0.995 29.881 28.738 0.247 0.000 1.122 175 Q HN 0.510 nan 8.270 nan 0.000 0.506 176 I N 2.623 123.332 120.570 0.232 0.000 2.325 176 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 176 I C 0.816 177.018 176.117 0.143 0.000 1.019 176 I CA 0.131 61.559 61.300 0.212 0.000 1.302 176 I CB 0.675 38.789 38.000 0.189 0.000 1.401 176 I HN 0.060 nan 8.210 nan 0.000 0.485 177 T N 1.336 115.971 114.554 0.135 0.000 2.923 177 T HA 0.254 4.604 4.350 -0.000 0.000 0.281 177 T C 1.221 175.976 174.700 0.092 0.000 0.995 177 T CA -0.223 61.932 62.100 0.092 0.000 0.985 177 T CB 1.322 70.235 68.868 0.075 0.000 1.114 177 T HN 0.576 nan 8.240 nan 0.000 0.548 178 S N 0.194 115.931 115.700 0.061 0.000 2.500 178 S HA -0.069 4.400 4.470 -0.000 0.000 0.239 178 S C 0.963 175.600 174.600 0.060 0.000 0.989 178 S CA 0.299 58.529 58.200 0.050 0.000 0.951 178 S CB -0.665 62.545 63.200 0.015 0.000 0.759 178 S HN 0.703 nan 8.310 nan 0.000 0.523 179 N N 0.906 119.656 118.700 0.083 0.000 2.279 179 N HA 0.390 5.129 4.740 -0.000 0.000 0.226 179 N C -0.488 175.144 175.510 0.203 0.000 1.126 179 N CA 0.219 53.347 53.050 0.129 0.000 0.846 179 N CB 0.315 38.893 38.487 0.153 0.000 1.050 179 N HN 0.534 nan 8.380 nan 0.000 0.502 180 M N 0.248 119.958 119.600 0.184 0.000 2.593 180 M HA 0.486 4.966 4.480 -0.000 0.000 0.290 180 M C -1.350 175.084 176.300 0.222 0.000 1.244 180 M CA -1.033 54.357 55.300 0.150 0.000 0.857 180 M CB 2.635 35.311 32.600 0.127 0.000 1.738 180 M HN -0.037 nan 8.290 nan 0.000 0.461 181 F N -1.046 118.957 119.950 0.087 0.000 2.631 181 F HA 0.817 5.344 4.527 -0.000 0.000 0.308 181 F C -1.570 174.285 175.800 0.092 0.000 1.097 181 F CA -1.260 56.784 58.000 0.073 0.000 0.952 181 F CB 0.793 39.830 39.000 0.061 0.000 1.307 181 F HN 0.506 nan 8.300 nan 0.000 0.450 182 c N 2.352 121.134 118.600 0.304 0.000 2.365 182 c HA 0.918 5.488 4.570 -0.000 0.000 0.351 182 c C 0.109 174.395 174.090 0.326 0.000 1.240 182 c CA -0.051 56.401 56.329 0.204 0.000 2.062 182 c CB 0.462 43.054 42.510 0.136 0.000 2.387 182 c HN 1.048 nan 8.230 nan 0.000 0.537 183 A N 2.675 125.666 122.820 0.286 0.000 2.530 183 A HA 0.628 4.947 4.320 -0.000 0.000 0.279 183 A C -1.418 176.233 177.584 0.112 0.000 1.109 183 A CA -0.371 51.762 52.037 0.160 0.000 0.763 183 A CB 0.240 19.252 19.000 0.019 0.000 1.257 183 A HN 0.780 nan 8.150 nan 0.000 0.424 184 Y N 2.600 122.932 120.300 0.054 0.000 2.350 184 Y HA 0.306 4.855 4.550 -0.000 0.000 0.340 184 Y C 1.283 177.198 175.900 0.025 0.000 1.006 184 Y CA -0.488 57.633 58.100 0.036 0.000 1.166 184 Y CB 1.099 39.578 38.460 0.032 0.000 1.168 184 Y HN 0.634 nan 8.280 nan 0.000 0.502 185 L N 2.364 123.658 121.223 0.119 0.000 2.362 185 L HA -0.131 4.209 4.340 -0.000 0.000 0.219 185 L C 2.082 178.994 176.870 0.071 0.000 1.134 185 L CA 0.884 55.764 54.840 0.066 0.000 0.807 185 L CB -0.111 41.964 42.059 0.027 0.000 0.927 185 L HN 0.730 nan 8.230 nan 0.000 0.447 186 E N 0.871 121.135 120.200 0.106 0.000 2.435 186 E HA 0.047 4.396 4.350 -0.000 0.000 0.195 186 E C 0.799 177.435 176.600 0.059 0.000 1.029 186 E CA 0.721 57.163 56.400 0.070 0.000 0.865 186 E CB 0.103 29.843 29.700 0.066 0.000 0.833 186 E HN 0.235 nan 8.360 nan 0.000 0.510 187 G N 2.184 111.038 108.800 0.089 0.000 3.445 187 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.680 187 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.680 187 G C -0.680 174.236 174.900 0.027 0.000 0.972 187 G CA -0.071 45.069 45.100 0.066 0.000 0.798 187 G HN 0.218 nan 8.290 nan 0.000 0.461 188 K N 0.546 120.931 120.400 -0.025 0.000 6.999 188 K HA -0.054 4.266 4.320 -0.000 0.000 0.712 188 K C -0.302 176.390 176.600 0.155 0.000 2.465 188 K CA 1.684 57.972 56.287 0.002 0.000 1.780 188 K CB -0.112 32.269 32.500 -0.199 0.000 1.897 188 K HN 1.117 nan 8.250 nan 0.000 0.299 189 D N -0.082 120.395 120.400 0.128 0.000 2.755 189 D HA 0.249 4.889 4.640 -0.000 0.000 0.277 189 D C -0.934 175.436 176.300 0.117 0.000 1.261 189 D CA 0.155 54.246 54.000 0.152 0.000 0.759 189 D CB 1.163 42.035 40.800 0.119 0.000 1.279 189 D HN 0.326 nan 8.370 nan 0.000 0.420 190 S N -0.367 115.416 115.700 0.138 0.000 2.655 190 S HA 0.771 5.240 4.470 -0.000 0.000 0.265 190 S C 0.137 174.781 174.600 0.073 0.000 1.240 190 S CA -0.441 57.828 58.200 0.115 0.000 0.986 190 S CB 1.442 64.744 63.200 0.169 0.000 0.985 190 S HN 0.751 nan 8.310 nan 0.000 0.562 191 c N -0.734 117.913 118.600 0.078 0.000 3.272 191 c HA 0.495 5.065 4.570 -0.000 0.000 0.363 191 c C -1.380 172.786 174.090 0.126 0.000 1.514 191 c CA -0.500 55.874 56.329 0.076 0.000 1.185 191 c CB 0.714 43.250 42.510 0.043 0.000 1.716 191 c HN 0.982 nan 8.230 nan 0.000 0.440 192 Q N 0.677 120.562 119.800 0.142 0.000 2.308 192 Q HA 0.398 4.738 4.340 -0.000 0.000 0.313 192 Q C 1.019 177.210 176.000 0.319 0.000 1.075 192 Q CA 2.329 58.265 55.803 0.221 0.000 0.995 192 Q CB 0.086 28.965 28.738 0.235 0.000 1.107 192 Q HN 1.622 nan 8.270 nan 0.000 0.380 193 G N 2.899 111.894 108.800 0.325 0.000 2.254 193 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.225 193 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.225 193 G C 0.558 175.682 174.900 0.373 0.000 1.003 193 G CA 0.168 45.507 45.100 0.399 0.000 0.622 193 G HN 0.629 nan 8.290 nan 0.000 0.507 194 D N 1.070 121.632 120.400 0.269 0.000 2.333 194 D HA 0.190 4.830 4.640 -0.000 0.000 0.208 194 D C 1.383 177.785 176.300 0.171 0.000 0.984 194 D CA 0.735 54.864 54.000 0.215 0.000 0.873 194 D CB 0.067 40.962 40.800 0.157 0.000 0.935 194 D HN 0.361 nan 8.370 nan 0.000 0.521 195 S N -0.376 115.421 115.700 0.162 0.000 2.573 195 S HA 0.239 4.709 4.470 -0.000 0.000 0.297 195 S C 1.576 176.189 174.600 0.021 0.000 1.280 195 S CA 0.917 59.190 58.200 0.122 0.000 1.061 195 S CB 0.752 64.060 63.200 0.180 0.000 0.812 195 S HN 0.491 nan 8.310 nan 0.000 0.500 196 G N 2.186 110.994 108.800 0.013 0.000 2.225 196 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.254 196 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.254 196 G C 0.447 175.387 174.900 0.066 0.000 0.988 196 G CA 0.028 45.124 45.100 -0.005 0.000 0.625 196 G HN 1.151 nan 8.290 nan 0.000 0.527 197 G N 0.918 109.782 108.800 0.107 0.000 2.634 197 G HA2 0.568 4.527 3.960 -0.000 0.000 0.255 197 G HA3 0.568 4.527 3.960 -0.000 0.000 0.255 197 G C -1.752 173.240 174.900 0.154 0.000 1.205 197 G CA -0.155 45.024 45.100 0.132 0.000 0.884 197 G HN 0.370 nan 8.290 nan 0.000 0.549 198 P HA 0.297 nan 4.420 nan 0.000 0.278 198 P C -0.812 176.571 177.300 0.138 0.000 1.238 198 P CA -0.363 62.847 63.100 0.183 0.000 0.794 198 P CB 1.846 33.735 31.700 0.315 0.000 0.955 199 V N 3.657 123.629 119.914 0.097 0.000 2.357 199 V HA 0.174 4.294 4.120 -0.000 0.000 0.281 199 V C 0.150 176.261 176.094 0.029 0.000 1.015 199 V CA -0.635 61.679 62.300 0.024 0.000 0.827 199 V CB 1.767 33.564 31.823 -0.045 0.000 1.018 199 V HN 0.270 nan 8.190 nan 0.000 0.432 200 V N 4.165 124.089 119.914 0.016 0.000 2.398 200 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 200 V C -0.147 175.928 176.094 -0.032 0.000 1.026 200 V CA -0.319 61.960 62.300 -0.036 0.000 0.868 200 V CB 1.571 33.341 31.823 -0.088 0.000 0.982 200 V HN 0.961 nan 8.190 nan 0.000 0.443 201 c N 2.737 121.305 118.600 -0.054 0.000 2.364 201 c HA 0.556 5.125 4.570 -0.000 0.000 0.324 201 c C 0.882 174.940 174.090 -0.054 0.000 1.234 201 c CA -0.865 55.432 56.329 -0.055 0.000 1.417 201 c CB 0.403 42.863 42.510 -0.083 0.000 2.101 201 c HN 0.992 nan 8.230 nan 0.000 0.466 202 S N 1.455 117.131 115.700 -0.039 0.000 3.631 202 S HA -0.104 4.365 4.470 -0.000 0.000 0.366 202 S C 1.250 175.825 174.600 -0.041 0.000 0.993 202 S CA 1.557 59.736 58.200 -0.034 0.000 1.167 202 S CB -1.449 61.728 63.200 -0.038 0.000 0.909 202 S HN 2.459 nan 8.310 nan 0.000 0.478 203 G N -0.948 107.824 108.800 -0.047 0.000 2.166 203 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.260 203 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.260 203 G C -0.008 174.833 174.900 -0.099 0.000 0.986 203 G CA 1.263 46.322 45.100 -0.068 0.000 0.683 203 G HN 0.683 nan 8.290 nan 0.000 0.527 210 Q N 2.192 122.013 119.800 0.036 0.000 2.339 210 Q HA 0.499 4.839 4.340 -0.000 0.000 0.205 210 Q C 0.649 176.813 176.000 0.273 0.000 0.925 210 Q CA 0.969 56.813 55.803 0.068 0.000 0.898 210 Q CB 1.392 30.088 28.738 -0.070 0.000 1.013 210 Q HN 0.785 nan 8.270 nan 0.000 0.504 211 G N -0.160 108.825 108.800 0.308 0.000 2.725 211 G HA2 0.677 4.637 3.960 -0.000 0.000 0.288 211 G HA3 0.677 4.637 3.960 -0.000 0.000 0.288 211 G C -1.383 173.650 174.900 0.222 0.000 1.399 211 G CA -0.593 44.735 45.100 0.381 0.000 0.859 211 G HN 0.020 nan 8.290 nan 0.000 0.479 212 I N 0.529 121.226 120.570 0.210 0.000 2.498 212 I HA 0.258 4.428 4.170 -0.000 0.000 0.290 212 I C -0.063 176.197 176.117 0.240 0.000 1.032 212 I CA -1.054 60.357 61.300 0.186 0.000 1.073 212 I CB 2.415 40.484 38.000 0.114 0.000 1.251 212 I HN 0.148 nan 8.210 nan 0.000 0.426 213 V N 5.180 125.253 119.914 0.264 0.000 2.475 213 V HA -0.030 4.090 4.120 -0.000 0.000 0.292 213 V C 0.812 176.933 176.094 0.045 0.000 1.003 213 V CA 0.753 63.144 62.300 0.152 0.000 1.120 213 V CB 0.658 32.586 31.823 0.176 0.000 0.937 213 V HN 0.970 nan 8.190 nan 0.000 0.476 214 S N 5.085 120.712 115.700 -0.122 0.000 3.200 214 S HA 0.355 4.825 4.470 -0.000 0.000 0.209 214 S C 0.081 174.772 174.600 0.151 0.000 0.869 214 S CA 0.012 58.279 58.200 0.111 0.000 0.820 214 S CB 0.493 63.771 63.200 0.130 0.000 0.834 214 S HN 0.872 nan 8.310 nan 0.000 0.622 215 W N 0.069 121.200 121.300 -0.282 0.000 3.018 215 W HA 0.687 5.347 4.660 -0.000 0.000 0.382 215 W C -0.417 175.923 176.519 -0.298 0.000 1.161 215 W CA -0.485 56.701 57.345 -0.266 0.000 1.144 215 W CB 0.333 29.630 29.460 -0.271 0.000 1.499 215 W HN 0.625 nan 8.180 nan 0.000 0.596 216 G N 0.171 108.985 108.800 0.023 0.000 2.387 216 G HA2 0.396 4.356 3.960 -0.000 0.000 0.294 216 G HA3 0.396 4.356 3.960 -0.000 0.000 0.294 216 G C -1.946 173.056 174.900 0.171 0.000 1.509 216 G CA -0.248 44.778 45.100 -0.122 0.000 0.806 216 G HN 0.659 nan 8.290 nan 0.000 0.546 220 c N 0.816 119.451 118.600 0.058 0.000 3.327 220 c HA 0.794 5.364 4.570 -0.000 0.000 0.192 220 c C -0.555 173.564 174.090 0.048 0.000 1.603 220 c CA -0.602 55.758 56.329 0.051 0.000 1.222 220 c CB -0.600 41.934 42.510 0.039 0.000 1.981 220 c HN 0.609 nan 8.230 nan 0.000 0.563 221 Q N 0.628 120.461 119.800 0.054 0.000 2.896 221 Q HA 0.140 4.480 4.340 -0.000 0.000 0.241 221 Q C -1.073 174.950 176.000 0.038 0.000 0.999 221 Q CA -0.327 55.502 55.803 0.043 0.000 0.912 221 Q CB 0.998 29.764 28.738 0.047 0.000 2.012 221 Q HN 0.621 nan 8.270 nan 0.000 0.489 222 K N 1.950 122.365 120.400 0.026 0.000 2.448 222 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 222 K C 0.046 176.645 176.600 -0.002 0.000 1.009 222 K CA 0.385 56.684 56.287 0.019 0.000 0.995 222 K CB 0.276 32.784 32.500 0.013 0.000 0.917 222 K HN 0.602 nan 8.250 nan 0.000 0.481 223 N N 2.085 120.779 118.700 -0.011 0.000 2.753 223 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 223 N C -1.258 174.178 175.510 -0.123 0.000 1.097 223 N CA 1.003 54.019 53.050 -0.056 0.000 0.786 223 N CB -0.493 37.957 38.487 -0.061 0.000 1.137 223 N HN 0.578 nan 8.380 nan 0.000 0.566 224 K N -0.016 120.343 120.400 -0.068 0.000 2.827 224 K HA 0.307 4.627 4.320 -0.000 0.000 0.186 224 K C -2.323 174.316 176.600 0.065 0.000 1.093 224 K CA -1.139 55.105 56.287 -0.071 0.000 0.993 224 K CB 2.059 34.573 32.500 0.024 0.000 1.199 224 K HN 0.122 nan 8.250 nan 0.000 0.598 225 P HA 0.060 nan 4.420 nan 0.000 0.274 225 P C 0.392 177.738 177.300 0.078 0.000 1.260 225 P CA -0.172 62.987 63.100 0.099 0.000 0.793 225 P CB 0.823 32.572 31.700 0.082 0.000 1.048 226 G N -0.611 108.206 108.800 0.027 0.000 2.444 226 G HA2 0.462 4.422 3.960 -0.000 0.000 0.268 226 G HA3 0.462 4.422 3.960 -0.000 0.000 0.268 226 G C -0.659 173.958 174.900 -0.471 0.000 1.203 226 G CA -0.449 44.507 45.100 -0.240 0.000 0.835 226 G HN 0.329 nan 8.290 nan 0.000 0.543 227 V N 1.541 120.855 119.914 -1.001 0.000 2.483 227 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 227 V C -0.891 174.505 176.094 -1.162 0.000 1.035 227 V CA -0.583 61.085 62.300 -1.054 0.000 0.896 227 V CB 0.956 31.732 31.823 -1.746 0.000 0.986 227 V HN 0.663 nan 8.190 nan 0.000 0.447 228 Y N 0.371 120.253 120.300 -0.696 0.000 2.545 228 Y HA 0.474 5.024 4.550 -0.000 0.000 0.348 228 Y C 0.679 176.280 175.900 -0.499 0.000 1.002 228 Y CA -0.955 56.756 58.100 -0.649 0.000 1.039 228 Y CB 1.898 39.762 38.460 -0.993 0.000 1.271 228 Y HN 0.505 nan 8.280 nan 0.000 0.467 229 T N 2.252 116.778 114.554 -0.047 0.000 2.834 229 T HA 0.066 4.415 4.350 -0.000 0.000 0.298 229 T C 0.021 174.863 174.700 0.236 0.000 0.966 229 T CA -0.477 61.679 62.100 0.093 0.000 1.141 229 T CB 0.114 69.026 68.868 0.073 0.000 0.905 229 T HN 0.362 nan 8.240 nan 0.000 0.535 230 K N 4.069 124.693 120.400 0.374 0.000 2.110 230 K HA 0.167 4.487 4.320 -0.000 0.000 0.260 230 K C 1.117 177.973 176.600 0.427 0.000 1.126 230 K CA -0.312 56.274 56.287 0.499 0.000 1.005 230 K CB -0.200 32.536 32.500 0.394 0.000 1.336 230 K HN 0.398 nan 8.250 nan 0.000 0.369 231 V N 3.059 123.208 119.914 0.391 0.000 2.453 231 V HA -0.370 3.750 4.120 -0.000 0.000 0.252 231 V C 2.329 178.587 176.094 0.275 0.000 1.068 231 V CA 1.935 64.449 62.300 0.356 0.000 1.070 231 V CB -1.063 30.904 31.823 0.239 0.000 0.664 231 V HN 0.986 nan 8.190 nan 0.000 0.461 232 c N 0.377 119.073 118.600 0.160 0.000 2.409 232 c HA -0.094 4.475 4.570 -0.000 0.000 0.284 232 c C 2.278 176.383 174.090 0.025 0.000 1.354 232 c CA 0.690 57.064 56.329 0.074 0.000 1.787 232 c CB -1.648 40.874 42.510 0.021 0.000 1.900 232 c HN 0.579 nan 8.230 nan 0.000 0.520 233 N N 0.174 118.847 118.700 -0.046 0.000 2.494 233 N HA 0.036 4.775 4.740 -0.000 0.000 0.182 233 N C 0.716 175.988 175.510 -0.397 0.000 1.076 233 N CA 1.023 53.903 53.050 -0.283 0.000 0.908 233 N CB -0.362 37.818 38.487 -0.512 0.000 0.967 233 N HN 0.777 nan 8.380 nan 0.000 0.449 234 Y N -1.087 119.278 120.300 0.109 0.000 2.531 234 Y HA 0.262 4.812 4.550 -0.000 0.000 0.249 234 Y C 1.806 177.845 175.900 0.231 0.000 1.168 234 Y CA -0.303 57.917 58.100 0.199 0.000 1.226 234 Y CB 0.156 38.747 38.460 0.218 0.000 1.177 234 Y HN -0.217 nan 8.280 nan 0.000 0.527 235 V N 0.027 120.082 119.914 0.235 0.000 2.324 235 V HA -0.337 3.783 4.120 -0.000 0.000 0.250 235 V C 2.243 178.411 176.094 0.124 0.000 1.060 235 V CA 2.568 64.960 62.300 0.153 0.000 1.042 235 V CB -0.879 30.994 31.823 0.083 0.000 0.650 235 V HN 0.577 nan 8.190 nan 0.000 0.450 236 S N -1.327 114.451 115.700 0.130 0.000 2.383 236 S HA -0.252 4.218 4.470 -0.000 0.000 0.227 236 S C 1.628 176.311 174.600 0.139 0.000 1.026 236 S CA 1.300 59.560 58.200 0.100 0.000 0.981 236 S CB -0.781 62.471 63.200 0.086 0.000 0.818 236 S HN 0.733 nan 8.310 nan 0.000 0.472 237 W N 2.514 123.863 121.300 0.081 0.000 2.355 237 W HA 0.059 4.719 4.660 -0.000 0.000 0.309 237 W C 1.760 178.304 176.519 0.041 0.000 1.206 237 W CA 0.965 58.372 57.345 0.104 0.000 1.284 237 W CB -0.521 29.095 29.460 0.260 0.000 1.145 237 W HN 0.209 nan 8.180 nan 0.000 0.502 238 I N 0.968 121.566 120.570 0.047 0.000 2.127 238 I HA -0.399 3.771 4.170 -0.000 0.000 0.241 238 I C 2.464 178.363 176.117 -0.364 0.000 1.075 238 I CA 2.014 63.166 61.300 -0.246 0.000 1.334 238 I CB -0.705 37.292 38.000 -0.005 0.000 1.040 238 I HN -0.045 nan 8.210 nan 0.000 0.405 239 K N 0.339 120.619 120.400 -0.200 0.000 2.063 239 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 239 K C 2.165 178.620 176.600 -0.241 0.000 1.048 239 K CA 1.516 57.680 56.287 -0.205 0.000 0.928 239 K CB -0.219 32.218 32.500 -0.104 0.000 0.713 239 K HN 0.448 nan 8.250 nan 0.000 0.442 240 Q N -0.117 119.551 119.800 -0.220 0.000 2.079 240 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 240 Q C 2.116 177.935 176.000 -0.301 0.000 0.974 240 Q CA 1.641 57.322 55.803 -0.203 0.000 0.840 240 Q CB -0.113 28.549 28.738 -0.126 0.000 0.898 240 Q HN 0.298 nan 8.270 nan 0.000 0.430 241 T N 1.486 115.737 114.554 -0.506 0.000 2.708 241 T HA -0.091 4.259 4.350 -0.000 0.000 0.266 241 T C 1.910 176.297 174.700 -0.522 0.000 1.037 241 T CA 0.909 62.664 62.100 -0.575 0.000 1.146 241 T CB -0.153 68.120 68.868 -0.992 0.000 0.865 241 T HN 0.192 nan 8.240 nan 0.000 0.435 242 I N 1.338 121.489 120.570 -0.698 0.000 2.226 242 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 242 I C 2.933 178.828 176.117 -0.370 0.000 1.100 242 I CA 1.075 61.858 61.300 -0.861 0.000 1.374 242 I CB -0.500 36.893 38.000 -1.012 0.000 1.057 242 I HN 0.202 nan 8.210 nan 0.000 0.413 243 A N 0.595 123.253 122.820 -0.271 0.000 1.972 243 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 243 A C 2.306 179.843 177.584 -0.079 0.000 1.169 243 A CA 2.065 54.020 52.037 -0.137 0.000 0.635 243 A CB -0.568 18.361 19.000 -0.119 0.000 0.810 243 A HN 0.540 nan 8.150 nan 0.000 0.446 244 S N -1.219 114.424 115.700 -0.095 0.000 2.556 244 S HA 0.189 4.659 4.470 -0.000 0.000 0.216 244 S C 0.498 175.102 174.600 0.007 0.000 0.970 244 S CA -0.551 57.623 58.200 -0.042 0.000 0.912 244 S CB -0.098 63.070 63.200 -0.054 0.000 0.790 244 S HN 0.497 nan 8.310 nan 0.000 0.504 245 N N 0.000 118.730 118.700 0.050 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.153 53.050 0.172 0.000 0.885 245 N CB 0.000 38.662 38.487 0.292 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667