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 1gvl_1_A DATA FIRST_RESID 15 DATA SEQUENCE KLVHGGPcDK TSHPYQAALY TSXGHLLcGG VLIHPLWVLT AAHcKKPXNL DATA SEQUENCE QVFLGKHNLR QQESSQEQSS VVRAVIHPDY DAASHDQDIM LLRLARPAKL DATA SEQUENCE SELIQPLPLE RXXDcSAQTT ScHILGWGKT AXXDGDFPDT IQcAYIHLVS DATA SEQUENCE REEcEHAYPG QITQNMLcAG DEKKDScQGD SGGPLVcGXX XXDHLRGLVS DATA SEQUENCE WGNIPcGKEK PGVYTNVcRY TNWIQKTIQA 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.508 176.600 -0.153 0.000 0.988 15 K CA 0.000 56.352 56.287 0.108 0.000 0.838 15 K CB 0.000 32.571 32.500 0.117 0.000 1.064 16 L N 2.712 123.770 121.223 -0.275 0.000 2.559 16 L HA -0.026 4.309 4.340 -0.009 0.000 0.274 16 L C 1.809 178.507 176.870 -0.287 0.000 1.205 16 L CA 1.070 55.774 54.840 -0.227 0.000 0.907 16 L CB -0.164 41.787 42.059 -0.180 0.000 1.153 16 L HN 0.206 nan 8.230 nan 0.000 0.490 17 V N 1.237 121.080 119.914 -0.118 0.000 0.595 17 V HA -0.429 3.686 4.120 -0.009 0.000 0.063 17 V C 1.891 178.006 176.094 0.034 0.000 2.679 17 V CA 1.993 64.264 62.300 -0.049 0.000 3.697 17 V CB -1.854 29.935 31.823 -0.057 0.000 1.169 17 V HN 0.972 nan 8.190 nan 0.000 1.121 18 H N 0.809 119.882 119.070 0.006 0.000 2.554 18 H HA 0.168 4.719 4.556 -0.009 0.000 0.292 18 H C 1.355 176.688 175.328 0.008 0.000 1.066 18 H CA 0.350 56.401 56.048 0.004 0.000 1.206 18 H CB 0.017 29.781 29.762 0.005 0.000 1.351 18 H HN 0.712 nan 8.280 nan 0.000 0.598 19 G N -1.051 107.826 108.800 0.128 0.000 2.753 19 G HA2 0.566 4.520 3.960 -0.009 0.000 0.285 19 G HA3 0.566 4.520 3.960 -0.009 0.000 0.285 19 G C -0.073 174.874 174.900 0.079 0.000 1.344 19 G CA -0.014 45.142 45.100 0.093 0.000 1.050 19 G HN 0.287 nan 8.290 nan 0.000 0.532 20 G N -1.953 106.910 108.800 0.105 0.000 2.870 20 G HA2 0.587 4.542 3.960 -0.009 0.000 0.299 20 G HA3 0.587 4.542 3.960 -0.009 0.000 0.299 20 G C -2.098 172.877 174.900 0.126 0.000 1.324 20 G CA -0.464 44.712 45.100 0.127 0.000 0.808 20 G HN 0.298 nan 8.290 nan 0.000 0.535 21 P HA -0.031 nan 4.420 nan 0.000 0.216 21 P C 1.682 178.966 177.300 -0.027 0.000 1.150 21 P CA 1.092 64.166 63.100 -0.043 0.000 0.843 21 P CB 0.067 31.507 31.700 -0.433 0.000 0.787 22 c N -0.699 117.866 118.600 -0.059 0.000 2.522 22 c HA 0.037 4.602 4.570 -0.009 0.000 0.271 22 c C 1.975 176.062 174.090 -0.004 0.000 1.425 22 c CA 0.409 56.653 56.329 -0.142 0.000 1.751 22 c CB -1.610 40.621 42.510 -0.465 0.000 1.775 22 c HN 0.306 nan 8.230 nan 0.000 0.557 23 D N 0.471 120.895 120.400 0.039 0.000 2.333 23 D HA 0.003 4.638 4.640 -0.009 0.000 0.208 23 D C 0.666 176.958 176.300 -0.013 0.000 0.984 23 D CA 0.556 54.573 54.000 0.028 0.000 0.873 23 D CB -0.029 40.798 40.800 0.045 0.000 0.935 23 D HN 0.408 nan 8.370 nan 0.000 0.521 24 K N 1.093 121.457 120.400 -0.060 0.000 2.489 24 K HA 0.054 4.369 4.320 -0.009 0.000 0.278 24 K C 1.129 177.615 176.600 -0.190 0.000 1.000 24 K CA 0.237 56.416 56.287 -0.180 0.000 1.012 24 K CB 0.776 33.045 32.500 -0.386 0.000 0.903 24 K HN -0.066 nan 8.250 nan 0.000 0.485 25 T N -0.052 114.426 114.554 -0.128 0.000 3.014 25 T HA -0.068 4.276 4.350 -0.009 0.000 0.263 25 T C 0.961 175.651 174.700 -0.017 0.000 1.078 25 T CA 0.683 62.768 62.100 -0.024 0.000 1.135 25 T CB 0.150 69.007 68.868 -0.018 0.000 0.895 25 T HN 0.615 nan 8.240 nan 0.000 0.480 26 S N 1.060 116.648 115.700 -0.186 0.000 2.526 26 S HA 0.406 4.870 4.470 -0.009 0.000 0.293 26 S C -1.465 172.853 174.600 -0.470 0.000 1.092 26 S CA -0.865 57.229 58.200 -0.177 0.000 0.980 26 S CB 0.827 63.987 63.200 -0.067 0.000 1.048 26 S HN 0.293 nan 8.310 nan 0.000 0.483 27 H N 3.928 122.902 119.070 -0.160 0.000 2.736 27 H HA 0.292 4.843 4.556 -0.009 0.000 0.271 27 H C -2.075 172.995 175.328 -0.429 0.000 1.184 27 H CA -1.608 54.208 56.048 -0.387 0.000 1.378 27 H CB 1.407 30.857 29.762 -0.520 0.000 1.428 27 H HN 0.515 nan 8.280 nan 0.000 0.500 28 P HA -0.146 nan 4.420 nan 0.000 0.223 28 P C 0.879 178.198 177.300 0.033 0.000 1.144 28 P CA 1.155 64.245 63.100 -0.018 0.000 0.783 28 P CB -0.181 31.566 31.700 0.078 0.000 0.771 29 Y N -2.320 118.054 120.300 0.123 0.000 2.458 29 Y HA 0.443 4.990 4.550 -0.005 0.000 0.256 29 Y C 0.952 176.930 175.900 0.131 0.000 1.159 29 Y CA -1.065 57.102 58.100 0.112 0.000 1.261 29 Y CB -0.997 37.516 38.460 0.088 0.000 1.119 29 Y HN -0.183 nan 8.280 nan 0.000 0.524 30 Q N 2.642 122.353 119.800 -0.149 0.000 2.288 30 Q HA 0.597 4.932 4.340 -0.009 0.000 0.258 30 Q C -0.721 175.426 176.000 0.244 0.000 0.957 30 Q CA -0.155 55.659 55.803 0.017 0.000 0.919 30 Q CB 1.075 29.703 28.738 -0.184 0.000 1.185 30 Q HN 0.464 nan 8.270 nan 0.000 0.408 31 A N 3.047 126.063 122.820 0.328 0.000 2.337 31 A HA 0.904 5.218 4.320 -0.009 0.000 0.331 31 A C -1.113 176.792 177.584 0.536 0.000 1.137 31 A CA -0.254 52.005 52.037 0.370 0.000 0.807 31 A CB 1.420 20.568 19.000 0.247 0.000 1.250 31 A HN 0.859 nan 8.150 nan 0.000 0.468 32 A N 1.005 124.037 122.820 0.353 0.000 2.331 32 A HA 0.676 4.991 4.320 -0.009 0.000 0.320 32 A C -1.227 176.470 177.584 0.189 0.000 1.138 32 A CA -0.377 51.690 52.037 0.049 0.000 0.790 32 A CB 0.478 19.159 19.000 -0.530 0.000 1.206 32 A HN 0.662 nan 8.150 nan 0.000 0.470 33 L N 2.638 123.936 121.223 0.125 0.000 2.296 33 L HA 0.518 4.852 4.340 -0.009 0.000 0.286 33 L C -0.936 176.013 176.870 0.131 0.000 1.023 33 L CA -0.027 54.903 54.840 0.150 0.000 0.812 33 L CB 0.725 42.834 42.059 0.084 0.000 1.223 33 L HN 0.635 nan 8.230 nan 0.000 0.421 34 Y N 0.966 121.293 120.300 0.044 0.000 2.468 34 Y HA 0.692 5.237 4.550 -0.009 0.000 0.342 34 Y C 0.420 176.337 175.900 0.028 0.000 1.021 34 Y CA -0.640 57.490 58.100 0.049 0.000 1.079 34 Y CB 2.448 40.978 38.460 0.117 0.000 1.226 34 Y HN 0.486 nan 8.280 nan 0.000 0.460 35 T N 2.202 116.843 114.554 0.145 0.000 2.921 35 T HA 0.588 4.933 4.350 -0.009 0.000 0.297 35 T C -0.707 174.045 174.700 0.087 0.000 1.013 35 T CA -0.253 61.907 62.100 0.099 0.000 0.990 35 T CB 0.365 69.272 68.868 0.064 0.000 1.023 35 T HN 0.842 nan 8.240 nan 0.000 0.447 39 H N 0.114 119.241 119.070 0.094 0.000 2.495 39 H HA 0.392 4.943 4.556 -0.009 0.000 0.348 39 H C -0.487 174.475 175.328 -0.610 0.000 1.113 39 H CA -0.714 55.227 56.048 -0.178 0.000 1.195 39 H CB 2.442 32.143 29.762 -0.101 0.000 1.521 39 H HN 0.090 nan 8.280 nan 0.000 0.509 40 L N 4.229 124.944 121.223 -0.847 0.000 2.485 40 L HA -0.050 4.285 4.340 -0.009 0.000 0.279 40 L C 0.697 177.339 176.870 -0.381 0.000 1.124 40 L CA -0.087 54.144 54.840 -1.016 0.000 0.888 40 L CB 0.154 41.700 42.059 -0.854 0.000 1.217 40 L HN 0.481 nan 8.230 nan 0.000 0.464 41 L N 5.370 126.441 121.223 -0.253 0.000 2.298 41 L HA 0.279 4.614 4.340 -0.009 0.000 0.209 41 L C 0.079 176.945 176.870 -0.007 0.000 1.084 41 L CA 0.947 55.739 54.840 -0.080 0.000 0.816 41 L CB 0.425 42.465 42.059 -0.032 0.000 0.967 41 L HN 0.670 nan 8.230 nan 0.000 0.460 42 c N -2.216 116.386 118.600 0.004 0.000 3.312 42 c HA 0.681 5.246 4.570 -0.009 0.000 0.332 42 c C 0.509 174.705 174.090 0.178 0.000 1.340 42 c CA -0.793 55.593 56.329 0.095 0.000 1.265 42 c CB 0.938 43.481 42.510 0.056 0.000 1.563 42 c HN 0.480 nan 8.230 nan 0.000 0.471 43 G N -0.131 108.834 108.800 0.276 0.000 2.557 43 G HA2 0.810 4.765 3.960 -0.009 0.000 0.302 43 G HA3 0.810 4.765 3.960 -0.009 0.000 0.302 43 G C -0.192 174.846 174.900 0.232 0.000 1.311 43 G CA 0.243 45.580 45.100 0.395 0.000 1.030 43 G HN 1.503 nan 8.290 nan 0.000 0.509 44 G N -2.781 106.165 108.800 0.244 0.000 2.495 44 G HA2 0.562 4.517 3.960 -0.009 0.000 0.294 44 G HA3 0.562 4.517 3.960 -0.009 0.000 0.294 44 G C -2.004 173.019 174.900 0.205 0.000 1.397 44 G CA -0.288 44.922 45.100 0.182 0.000 0.790 44 G HN 1.150 nan 8.290 nan 0.000 0.486 45 V N 0.302 120.330 119.914 0.189 0.000 2.577 45 V HA 0.535 4.649 4.120 -0.009 0.000 0.303 45 V C -0.435 175.783 176.094 0.208 0.000 1.042 45 V CA -0.762 61.671 62.300 0.221 0.000 0.872 45 V CB 1.561 33.498 31.823 0.191 0.000 0.998 45 V HN 0.845 nan 8.190 nan 0.000 0.423 46 L N 6.274 127.634 121.223 0.229 0.000 2.361 46 L HA 0.445 4.780 4.340 -0.009 0.000 0.278 46 L C 0.651 177.635 176.870 0.190 0.000 1.113 46 L CA 0.606 55.569 54.840 0.204 0.000 0.849 46 L CB 0.517 42.690 42.059 0.190 0.000 1.155 46 L HN 0.771 nan 8.230 nan 0.000 0.452 47 I N 0.906 121.596 120.570 0.200 0.000 4.327 47 I HA 0.443 4.608 4.170 -0.009 0.000 0.331 47 I C -0.181 176.072 176.117 0.227 0.000 1.348 47 I CA -0.429 60.973 61.300 0.171 0.000 1.152 47 I CB 0.059 38.145 38.000 0.144 0.000 1.151 47 I HN 0.707 nan 8.210 nan 0.000 0.410 48 H N 0.363 119.524 119.070 0.152 0.000 3.094 48 H HA 0.334 4.884 4.556 -0.010 0.000 0.346 48 H C -2.599 172.825 175.328 0.159 0.000 1.238 48 H CA -0.983 55.164 56.048 0.165 0.000 1.209 48 H CB 1.962 31.869 29.762 0.241 0.000 1.911 48 H HN -0.333 nan 8.280 nan 0.000 0.540 49 P HA -0.133 nan 4.420 nan 0.000 0.218 49 P C 0.872 178.252 177.300 0.133 0.000 1.146 49 P CA 1.242 64.338 63.100 -0.006 0.000 0.813 49 P CB 0.355 31.986 31.700 -0.114 0.000 0.778 50 L N -4.383 117.084 121.223 0.407 0.000 2.693 50 L HA 0.201 4.536 4.340 -0.009 0.000 0.235 50 L C -0.023 176.672 176.870 -0.292 0.000 1.127 50 L CA -0.128 54.728 54.840 0.026 0.000 0.914 50 L CB 0.037 42.041 42.059 -0.092 0.000 1.193 50 L HN -0.062 nan 8.230 nan 0.000 0.502 51 W N -1.306 120.076 121.300 0.137 0.000 3.129 51 W HA 0.534 5.192 4.660 -0.003 0.000 0.333 51 W C -0.976 175.587 176.519 0.073 0.000 1.141 51 W CA -0.547 56.831 57.345 0.054 0.000 1.224 51 W CB 1.496 30.945 29.460 -0.017 0.000 1.393 51 W HN -0.509 nan 8.180 nan 0.000 0.499 52 V N 4.118 124.201 119.914 0.282 0.000 2.513 52 V HA 0.487 4.601 4.120 -0.009 0.000 0.299 52 V C -0.848 175.371 176.094 0.209 0.000 1.035 52 V CA -1.025 61.401 62.300 0.210 0.000 0.889 52 V CB 1.644 33.555 31.823 0.145 0.000 0.988 52 V HN 0.400 nan 8.190 nan 0.000 0.440 53 L N 4.581 125.908 121.223 0.174 0.000 2.317 53 L HA 0.845 5.179 4.340 -0.009 0.000 0.281 53 L C -0.021 176.912 176.870 0.105 0.000 1.024 53 L CA 0.902 55.825 54.840 0.140 0.000 0.810 53 L CB 1.886 44.022 42.059 0.128 0.000 1.240 53 L HN 0.846 nan 8.230 nan 0.000 0.427 54 T N 2.785 117.376 114.554 0.063 0.000 2.681 54 T HA 0.798 5.143 4.350 -0.009 0.000 0.296 54 T C -1.233 173.419 174.700 -0.081 0.000 1.157 54 T CA -0.057 62.048 62.100 0.008 0.000 1.025 54 T CB 1.130 70.001 68.868 0.005 0.000 1.441 54 T HN 0.838 nan 8.240 nan 0.000 0.504 55 A N 0.618 123.323 122.820 -0.192 0.000 2.354 55 A HA 0.695 5.010 4.320 -0.009 0.000 0.269 55 A C 1.552 178.871 177.584 -0.442 0.000 1.109 55 A CA 0.306 52.134 52.037 -0.348 0.000 0.800 55 A CB 0.088 18.720 19.000 -0.614 0.000 1.045 55 A HN 1.228 nan 8.150 nan 0.000 0.489 56 A N 1.093 123.609 122.820 -0.506 0.000 1.972 56 A HA -0.158 4.157 4.320 -0.009 0.000 0.219 56 A C 1.728 178.956 177.584 -0.593 0.000 1.169 56 A CA 1.725 53.368 52.037 -0.656 0.000 0.635 56 A CB -1.031 17.207 19.000 -1.271 0.000 0.810 56 A HN 1.083 nan 8.150 nan 0.000 0.446 57 H N -2.299 116.502 119.070 -0.447 0.000 2.561 57 H HA -0.022 4.529 4.556 -0.009 0.000 0.278 57 H C 1.255 176.538 175.328 -0.075 0.000 1.014 57 H CA 1.160 57.086 56.048 -0.204 0.000 1.211 57 H CB -0.552 29.145 29.762 -0.109 0.000 1.365 57 H HN 0.414 nan 8.280 nan 0.000 0.594 58 c N 1.177 119.587 118.600 -0.317 0.000 2.697 58 c HA 0.128 4.693 4.570 -0.009 0.000 0.267 58 c C 1.093 175.146 174.090 -0.062 0.000 1.278 58 c CA -0.533 55.711 56.329 -0.142 0.000 1.708 58 c CB -1.022 41.373 42.510 -0.192 0.000 1.860 58 c HN 0.298 nan 8.230 nan 0.000 0.589 59 K N 2.315 122.672 120.400 -0.072 0.000 2.447 59 K HA 0.251 4.566 4.320 -0.009 0.000 0.281 59 K C -0.409 176.196 176.600 0.008 0.000 1.031 59 K CA 1.206 57.475 56.287 -0.029 0.000 1.019 59 K CB 0.060 32.539 32.500 -0.034 0.000 0.918 59 K HN 0.139 nan 8.250 nan 0.000 0.476 60 K N 4.129 124.538 120.400 0.014 0.000 2.533 60 K HA 0.539 4.854 4.320 -0.009 0.000 0.272 60 K C -2.604 174.010 176.600 0.022 0.000 0.985 60 K CA -2.041 54.261 56.287 0.025 0.000 0.876 60 K CB 1.401 33.919 32.500 0.031 0.000 1.452 60 K HN 0.352 nan 8.250 nan 0.000 0.439 64 L N 1.034 122.261 121.223 0.006 0.000 2.514 64 L HA 0.067 4.402 4.340 -0.009 0.000 0.280 64 L C 0.431 177.295 176.870 -0.009 0.000 1.223 64 L CA 0.508 55.359 54.840 0.017 0.000 0.864 64 L CB 0.365 42.432 42.059 0.015 0.000 1.118 64 L HN 0.009 nan 8.230 nan 0.000 0.494 65 Q N 2.715 122.520 119.800 0.009 0.000 2.365 65 Q HA 0.575 4.910 4.340 -0.009 0.000 0.269 65 Q C -1.002 174.951 176.000 -0.079 0.000 1.061 65 Q CA -0.657 55.094 55.803 -0.086 0.000 0.816 65 Q CB 2.843 31.506 28.738 -0.125 0.000 1.325 65 Q HN 0.317 nan 8.270 nan 0.000 0.446 66 V N 2.383 122.171 119.914 -0.211 0.000 2.555 66 V HA 0.549 4.664 4.120 -0.009 0.000 0.302 66 V C -0.917 174.968 176.094 -0.347 0.000 1.038 66 V CA -0.620 61.602 62.300 -0.130 0.000 0.887 66 V CB 1.342 33.130 31.823 -0.059 0.000 0.991 66 V HN 0.587 nan 8.190 nan 0.000 0.434 67 F N 4.449 124.392 119.950 -0.011 0.000 2.467 67 F HA 0.688 5.209 4.527 -0.009 0.000 0.336 67 F C -0.062 175.767 175.800 0.048 0.000 1.123 67 F CA -0.464 57.517 58.000 -0.032 0.000 0.964 67 F CB 1.587 40.522 39.000 -0.108 0.000 1.136 67 F HN 0.155 nan 8.300 nan 0.000 0.447 68 L N 1.677 123.022 121.223 0.203 0.000 2.333 68 L HA 0.669 5.004 4.340 -0.009 0.000 0.269 68 L C 0.844 177.822 176.870 0.180 0.000 1.010 68 L CA -1.057 53.891 54.840 0.179 0.000 0.818 68 L CB 1.852 43.977 42.059 0.109 0.000 1.306 68 L HN 0.837 nan 8.230 nan 0.000 0.430 69 G N 0.808 109.709 108.800 0.168 0.000 2.225 69 G HA2 -0.217 3.738 3.960 -0.009 0.000 0.267 69 G HA3 -0.217 3.738 3.960 -0.009 0.000 0.267 69 G C 0.012 175.017 174.900 0.175 0.000 1.024 69 G CA 0.072 45.257 45.100 0.141 0.000 0.784 69 G HN 0.367 nan 8.290 nan 0.000 0.507 70 K N -1.123 119.428 120.400 0.252 0.000 2.098 70 K HA 0.614 4.928 4.320 -0.009 0.000 0.258 70 K C 0.591 177.428 176.600 0.395 0.000 0.973 70 K CA -0.650 55.803 56.287 0.276 0.000 0.898 70 K CB 1.593 34.218 32.500 0.208 0.000 1.057 70 K HN 0.460 nan 8.250 nan 0.000 0.447 71 H N -0.035 119.177 119.070 0.236 0.000 2.800 71 H HA 0.137 4.688 4.556 -0.009 0.000 0.257 71 H C -0.713 174.785 175.328 0.283 0.000 0.967 71 H CA 0.064 56.241 56.048 0.215 0.000 1.192 71 H CB 0.609 30.431 29.762 0.100 0.000 1.441 71 H HN 0.680 nan 8.280 nan 0.000 0.461 72 N N 0.242 119.151 118.700 0.349 0.000 2.336 72 N HA 0.413 5.148 4.740 -0.009 0.000 0.290 72 N C -1.926 173.641 175.510 0.095 0.000 1.058 72 N CA -0.746 52.456 53.050 0.253 0.000 0.865 72 N CB 2.398 41.064 38.487 0.300 0.000 1.581 72 N HN 0.100 nan 8.380 nan 0.000 0.480 73 L N 0.848 122.089 121.223 0.031 0.000 2.409 73 L HA 0.647 4.982 4.340 -0.009 0.000 0.262 73 L C -0.253 176.597 176.870 -0.033 0.000 0.992 73 L CA -0.825 53.944 54.840 -0.118 0.000 0.817 73 L CB 2.380 44.251 42.059 -0.313 0.000 1.350 73 L HN 0.540 nan 8.230 nan 0.000 0.411 74 R N 0.654 121.130 120.500 -0.040 0.000 2.892 74 R HA 0.464 4.799 4.340 -0.009 0.000 0.265 74 R C -1.049 175.306 176.300 0.091 0.000 1.025 74 R CA -0.995 55.117 56.100 0.021 0.000 0.982 74 R CB 1.395 31.699 30.300 0.007 0.000 1.185 74 R HN 0.405 nan 8.270 nan 0.000 0.484 75 Q N 2.145 122.006 119.800 0.102 0.000 2.364 75 Q HA -0.026 4.309 4.340 -0.009 0.000 0.267 75 Q C -0.182 175.872 176.000 0.090 0.000 0.999 75 Q CA 0.513 56.413 55.803 0.162 0.000 0.886 75 Q CB 0.690 29.549 28.738 0.201 0.000 1.243 75 Q HN 0.511 nan 8.270 nan 0.000 0.415 76 Q N -0.871 118.967 119.800 0.064 0.000 2.481 76 Q HA -0.226 4.109 4.340 -0.009 0.000 0.272 76 Q C -0.321 175.655 176.000 -0.039 0.000 1.157 76 Q CA 1.001 56.798 55.803 -0.011 0.000 0.935 76 Q CB -1.976 26.748 28.738 -0.023 0.000 1.338 76 Q HN 0.728 nan 8.270 nan 0.000 0.494 77 E N 0.531 120.679 120.200 -0.086 0.000 2.966 77 E HA -0.013 4.332 4.350 -0.009 0.000 0.254 77 E C 0.428 176.929 176.600 -0.165 0.000 0.923 77 E CA 1.129 57.385 56.400 -0.240 0.000 0.960 77 E CB 0.394 29.693 29.700 -0.669 0.000 0.901 77 E HN 0.251 nan 8.360 nan 0.000 0.525 78 S N 2.372 118.006 115.700 -0.110 0.000 2.404 78 S HA -0.044 4.421 4.470 -0.009 0.000 0.223 78 S C 0.654 175.233 174.600 -0.036 0.000 1.040 78 S CA 0.430 58.598 58.200 -0.053 0.000 0.957 78 S CB 0.155 63.334 63.200 -0.035 0.000 0.826 78 S HN 0.555 nan 8.310 nan 0.000 0.491 79 S N 2.805 118.464 115.700 -0.069 0.000 2.780 79 S HA 0.036 4.501 4.470 -0.009 0.000 0.339 79 S C 0.654 175.294 174.600 0.066 0.000 1.183 79 S CA -0.264 57.917 58.200 -0.031 0.000 1.358 79 S CB -0.062 63.094 63.200 -0.074 0.000 1.167 79 S HN 0.217 nan 8.310 nan 0.000 0.556 80 Q N 2.812 122.661 119.800 0.082 0.000 2.351 80 Q HA 0.171 4.506 4.340 -0.009 0.000 0.595 80 Q C 0.458 176.556 176.000 0.163 0.000 1.065 80 Q CA 1.205 57.080 55.803 0.120 0.000 0.785 80 Q CB -0.146 28.611 28.738 0.032 0.000 3.718 80 Q HN 0.893 nan 8.270 nan 0.000 0.349 81 E N -0.343 119.887 120.200 0.051 0.000 2.271 81 E HA -0.235 4.110 4.350 -0.009 0.000 0.223 81 E C -1.080 175.486 176.600 -0.056 0.000 1.223 81 E CA 0.469 56.882 56.400 0.022 0.000 0.704 81 E CB -0.917 28.824 29.700 0.069 0.000 1.194 81 E HN 0.401 nan 8.360 nan 0.000 0.375 82 Q N -0.691 118.955 119.800 -0.257 0.000 2.306 82 Q HA 0.693 5.028 4.340 -0.009 0.000 0.269 82 Q C -0.790 174.977 176.000 -0.389 0.000 1.053 82 Q CA -0.812 54.588 55.803 -0.672 0.000 0.879 82 Q CB 2.299 30.333 28.738 -1.172 0.000 1.344 82 Q HN 0.060 nan 8.270 nan 0.000 0.464 83 S N 0.485 115.950 115.700 -0.393 0.000 2.614 83 S HA 0.420 4.885 4.470 -0.009 0.000 0.288 83 S C -1.140 173.327 174.600 -0.220 0.000 1.137 83 S CA -0.541 57.517 58.200 -0.237 0.000 0.992 83 S CB 1.626 64.724 63.200 -0.170 0.000 1.026 83 S HN 0.621 nan 8.310 nan 0.000 0.486 84 S N 2.545 118.141 115.700 -0.174 0.000 2.580 84 S HA 0.335 4.799 4.470 -0.009 0.000 0.274 84 S C -0.132 174.393 174.600 -0.124 0.000 1.329 84 S CA -0.558 57.558 58.200 -0.139 0.000 1.036 84 S CB 1.014 64.147 63.200 -0.111 0.000 0.919 84 S HN 0.618 nan 8.310 nan 0.000 0.515 85 V N 3.692 123.546 119.914 -0.101 0.000 2.461 85 V HA 0.117 4.232 4.120 -0.009 0.000 0.275 85 V C 1.106 177.142 176.094 -0.096 0.000 1.047 85 V CA -0.138 62.102 62.300 -0.100 0.000 0.955 85 V CB 1.145 32.930 31.823 -0.064 0.000 0.988 85 V HN 0.858 nan 8.190 nan 0.000 0.471 86 V N 2.328 122.166 119.914 -0.127 0.000 3.660 86 V HA 0.455 4.570 4.120 -0.009 0.000 0.276 86 V C 0.680 176.721 176.094 -0.089 0.000 1.317 86 V CA 0.291 62.528 62.300 -0.105 0.000 1.097 86 V CB -0.241 31.512 31.823 -0.118 0.000 0.863 86 V HN 0.774 nan 8.190 nan 0.000 0.438 87 R N 0.370 120.810 120.500 -0.100 0.000 2.536 87 R HA 0.715 5.050 4.340 -0.009 0.000 0.269 87 R C -1.580 174.723 176.300 0.006 0.000 1.113 87 R CA 0.209 56.285 56.100 -0.041 0.000 0.948 87 R CB 2.113 32.390 30.300 -0.038 0.000 1.237 87 R HN 0.394 nan 8.270 nan 0.000 0.441 88 A N 3.523 126.373 122.820 0.050 0.000 2.330 88 A HA 0.591 4.906 4.320 -0.009 0.000 0.313 88 A C -1.076 176.581 177.584 0.122 0.000 1.124 88 A CA -0.560 51.529 52.037 0.086 0.000 0.774 88 A CB 1.653 20.683 19.000 0.050 0.000 1.198 88 A HN 0.333 nan 8.150 nan 0.000 0.465 89 V N 5.093 125.115 119.914 0.179 0.000 2.304 89 V HA 0.271 4.386 4.120 -0.009 0.000 0.278 89 V C -0.260 176.000 176.094 0.277 0.000 1.018 89 V CA -0.510 61.914 62.300 0.207 0.000 0.814 89 V CB 0.757 32.691 31.823 0.186 0.000 1.021 89 V HN 0.735 nan 8.190 nan 0.000 0.440 90 I N 3.210 123.894 120.570 0.190 0.000 2.581 90 I HA 0.242 4.407 4.170 -0.009 0.000 0.288 90 I C 0.857 177.062 176.117 0.148 0.000 1.047 90 I CA -0.230 61.145 61.300 0.124 0.000 1.374 90 I CB 0.656 38.678 38.000 0.036 0.000 1.423 90 I HN 0.611 nan 8.210 nan 0.000 0.549 91 H N 7.885 126.862 119.070 -0.154 0.000 3.070 91 H HA 0.028 4.579 4.556 -0.010 0.000 0.313 91 H C -1.618 173.630 175.328 -0.133 0.000 0.997 91 H CA -0.822 54.951 56.048 -0.458 0.000 1.438 91 H CB 1.245 30.538 29.762 -0.781 0.000 1.455 91 H HN 0.269 nan 8.280 nan 0.000 0.575 92 P HA -0.084 nan 4.420 nan 0.000 0.222 92 P C 0.371 177.736 177.300 0.109 0.000 1.147 92 P CA 1.027 64.108 63.100 -0.032 0.000 0.790 92 P CB 0.410 32.059 31.700 -0.085 0.000 0.780 93 D N -2.128 118.472 120.400 0.334 0.000 2.388 93 D HA 0.016 4.651 4.640 -0.009 0.000 0.221 93 D C 0.185 176.571 176.300 0.142 0.000 1.133 93 D CA -0.426 53.703 54.000 0.214 0.000 0.831 93 D CB -0.460 40.458 40.800 0.198 0.000 0.962 93 D HN 0.164 nan 8.370 nan 0.000 0.502 94 Y N 2.328 122.651 120.300 0.038 0.000 2.620 94 Y HA 0.099 4.642 4.550 -0.010 0.000 0.330 94 Y C -0.290 175.585 175.900 -0.041 0.000 1.186 94 Y CA -0.443 57.630 58.100 -0.046 0.000 1.467 94 Y CB 0.463 38.888 38.460 -0.058 0.000 1.262 94 Y HN -0.213 nan 8.280 nan 0.000 0.550 95 D N 4.938 124.944 120.400 -0.656 0.000 2.462 95 D HA 0.488 5.122 4.640 -0.009 0.000 0.245 95 D C 0.407 176.189 176.300 -0.863 0.000 1.122 95 D CA 0.113 53.746 54.000 -0.611 0.000 0.864 95 D CB 1.239 41.875 40.800 -0.274 0.000 1.098 95 D HN 0.697 nan 8.370 nan 0.000 0.541 96 A N 3.638 125.913 122.820 -0.909 0.000 1.933 96 A HA -0.006 4.309 4.320 -0.009 0.000 0.218 96 A C 2.162 179.654 177.584 -0.153 0.000 1.175 96 A CA 1.766 53.470 52.037 -0.556 0.000 0.628 96 A CB -0.703 18.150 19.000 -0.245 0.000 0.814 96 A HN 0.659 nan 8.150 nan 0.000 0.444 97 A N 0.164 122.875 122.820 -0.182 0.000 1.902 97 A HA -0.099 4.216 4.320 -0.009 0.000 0.217 97 A C 2.453 179.922 177.584 -0.191 0.000 1.181 97 A CA 2.436 54.387 52.037 -0.144 0.000 0.623 97 A CB -0.769 18.148 19.000 -0.138 0.000 0.818 97 A HN 1.037 nan 8.150 nan 0.000 0.443 98 S N -3.788 111.793 115.700 -0.197 0.000 2.503 98 S HA 0.124 4.589 4.470 -0.009 0.000 0.215 98 S C 0.696 175.151 174.600 -0.242 0.000 1.003 98 S CA 0.755 58.803 58.200 -0.253 0.000 0.910 98 S CB -0.260 62.844 63.200 -0.160 0.000 0.790 98 S HN 0.616 nan 8.310 nan 0.000 0.514 99 H N 0.821 119.709 119.070 -0.304 0.000 2.958 99 H HA -0.105 4.445 4.556 -0.009 0.000 0.274 99 H C -0.435 174.947 175.328 0.090 0.000 1.184 99 H CA 0.628 56.635 56.048 -0.068 0.000 1.143 99 H CB -2.213 27.458 29.762 -0.152 0.000 1.297 99 H HN 0.575 nan 8.280 nan 0.000 0.356 100 D N 1.283 121.723 120.400 0.066 0.000 2.390 100 D HA 0.160 4.795 4.640 -0.009 0.000 0.249 100 D C 0.289 176.659 176.300 0.116 0.000 1.144 100 D CA 0.500 54.556 54.000 0.094 0.000 0.880 100 D CB 0.455 41.266 40.800 0.019 0.000 1.182 100 D HN 0.358 nan 8.370 nan 0.000 0.451 101 Q N 1.559 121.424 119.800 0.108 0.000 2.470 101 Q HA -0.221 4.114 4.340 -0.009 0.000 0.290 101 Q C -0.881 175.090 176.000 -0.048 0.000 1.353 101 Q CA 0.443 56.222 55.803 -0.039 0.000 0.787 101 Q CB -1.622 27.006 28.738 -0.183 0.000 1.158 101 Q HN 0.558 nan 8.270 nan 0.000 0.426 102 D N 1.257 121.666 120.400 0.015 0.000 2.551 102 D HA 0.469 5.103 4.640 -0.009 0.000 0.223 102 D C -0.444 175.705 176.300 -0.252 0.000 1.144 102 D CA 0.134 54.081 54.000 -0.088 0.000 1.025 102 D CB -0.154 40.728 40.800 0.137 0.000 1.085 102 D HN 0.464 nan 8.370 nan 0.000 0.506 103 I N 1.672 122.016 120.570 -0.377 0.000 2.827 103 I HA 0.448 4.613 4.170 -0.009 0.000 0.298 103 I C -1.838 174.165 176.117 -0.190 0.000 1.235 103 I CA -0.890 60.224 61.300 -0.310 0.000 1.021 103 I CB 1.861 39.549 38.000 -0.520 0.000 1.259 103 I HN 0.116 nan 8.210 nan 0.000 0.427 104 M N 7.383 126.972 119.600 -0.019 0.000 2.365 104 M HA 0.473 4.948 4.480 -0.009 0.000 0.287 104 M C -2.305 174.106 176.300 0.185 0.000 1.154 104 M CA -0.566 54.802 55.300 0.114 0.000 0.941 104 M CB 2.155 34.743 32.600 -0.021 0.000 1.704 104 M HN 0.500 nan 8.290 nan 0.000 0.479 105 L N 5.205 126.582 121.223 0.256 0.000 2.295 105 L HA 0.595 4.930 4.340 -0.009 0.000 0.285 105 L C -1.272 175.793 176.870 0.326 0.000 1.035 105 L CA -0.674 54.313 54.840 0.246 0.000 0.806 105 L CB 1.663 43.747 42.059 0.041 0.000 1.214 105 L HN 0.656 nan 8.230 nan 0.000 0.426 106 L N 4.451 125.869 121.223 0.324 0.000 2.325 106 L HA 0.521 4.856 4.340 -0.009 0.000 0.281 106 L C -0.084 176.775 176.870 -0.018 0.000 1.004 106 L CA -0.508 54.423 54.840 0.152 0.000 0.823 106 L CB 1.713 43.817 42.059 0.076 0.000 1.236 106 L HN 0.551 nan 8.230 nan 0.000 0.415 107 R N 3.785 124.074 120.500 -0.352 0.000 2.234 107 R HA 0.492 4.827 4.340 -0.009 0.000 0.324 107 R C -0.611 175.401 176.300 -0.480 0.000 1.054 107 R CA -0.526 55.014 56.100 -0.933 0.000 0.912 107 R CB 0.674 30.280 30.300 -1.156 0.000 1.030 107 R HN 0.591 nan 8.270 nan 0.000 0.455 108 L N 3.383 124.350 121.223 -0.426 0.000 2.453 108 L HA 0.167 4.502 4.340 -0.009 0.000 0.261 108 L C 1.553 178.286 176.870 -0.228 0.000 1.179 108 L CA -0.150 54.543 54.840 -0.245 0.000 0.813 108 L CB 0.989 42.945 42.059 -0.172 0.000 1.110 108 L HN 0.816 nan 8.230 nan 0.000 0.466 109 A N 2.574 125.294 122.820 -0.166 0.000 2.015 109 A HA 0.010 4.325 4.320 -0.009 0.000 0.219 109 A C 0.887 178.401 177.584 -0.116 0.000 1.163 109 A CA 1.056 53.011 52.037 -0.136 0.000 0.646 109 A CB -0.067 18.864 19.000 -0.115 0.000 0.806 109 A HN 0.788 nan 8.150 nan 0.000 0.448 110 R N -1.162 119.272 120.500 -0.110 0.000 2.740 110 R HA 0.440 4.775 4.340 -0.009 0.000 0.273 110 R C -3.204 173.052 176.300 -0.074 0.000 0.998 110 R CA -2.206 53.846 56.100 -0.081 0.000 0.900 110 R CB 1.120 31.381 30.300 -0.065 0.000 1.223 110 R HN -0.052 nan 8.270 nan 0.000 0.466 111 P HA 0.061 nan 4.420 nan 0.000 0.271 111 P C -0.722 176.564 177.300 -0.024 0.000 1.216 111 P CA -0.217 62.866 63.100 -0.027 0.000 0.776 111 P CB 0.632 32.325 31.700 -0.011 0.000 0.881 112 A N 2.855 125.668 122.820 -0.012 0.000 2.477 112 A HA 0.211 4.526 4.320 -0.009 0.000 0.246 112 A C 0.446 178.028 177.584 -0.003 0.000 1.078 112 A CA 0.036 52.071 52.037 -0.002 0.000 0.770 112 A CB -0.241 18.771 19.000 0.020 0.000 1.011 112 A HN 0.387 nan 8.150 nan 0.000 0.494 113 K N 3.377 123.777 120.400 -0.000 0.000 2.263 113 K HA 0.420 4.735 4.320 -0.009 0.000 0.282 113 K C -0.589 176.017 176.600 0.009 0.000 1.089 113 K CA 0.002 56.289 56.287 0.000 0.000 0.907 113 K CB -0.228 32.272 32.500 -0.001 0.000 1.148 113 K HN 0.592 nan 8.250 nan 0.000 0.470 114 L N 3.486 124.713 121.223 0.008 0.000 2.456 114 L HA 0.238 4.573 4.340 -0.009 0.000 0.272 114 L C 0.586 177.466 176.870 0.017 0.000 1.189 114 L CA 0.076 54.926 54.840 0.016 0.000 0.846 114 L CB 0.651 42.715 42.059 0.010 0.000 1.111 114 L HN 0.965 nan 8.230 nan 0.000 0.475 115 S N 0.604 116.319 115.700 0.024 0.000 2.800 115 S HA 0.279 4.743 4.470 -0.009 0.000 0.293 115 S C 0.264 174.880 174.600 0.025 0.000 1.209 115 S CA -0.775 57.438 58.200 0.021 0.000 0.884 115 S CB 1.143 64.356 63.200 0.021 0.000 1.244 115 S HN 0.520 nan 8.310 nan 0.000 0.540 116 E N 0.842 121.054 120.200 0.020 0.000 2.150 116 E HA 0.143 4.488 4.350 -0.009 0.000 0.193 116 E C 1.471 178.084 176.600 0.023 0.000 0.985 116 E CA 1.241 57.652 56.400 0.018 0.000 0.814 116 E CB -0.507 29.198 29.700 0.009 0.000 0.752 116 E HN 0.548 nan 8.360 nan 0.000 0.466 117 L N -0.181 121.059 121.223 0.028 0.000 2.554 117 L HA 0.286 4.621 4.340 -0.009 0.000 0.225 117 L C 0.351 177.252 176.870 0.052 0.000 1.104 117 L CA 0.081 54.942 54.840 0.035 0.000 0.866 117 L CB 0.322 42.406 42.059 0.040 0.000 1.047 117 L HN 0.028 nan 8.230 nan 0.000 0.468 118 I N 0.407 121.010 120.570 0.055 0.000 2.500 118 I HA 0.326 4.491 4.170 -0.009 0.000 0.286 118 I C -0.957 175.206 176.117 0.076 0.000 1.063 118 I CA -0.405 60.938 61.300 0.072 0.000 1.062 118 I CB 1.773 39.811 38.000 0.064 0.000 1.223 118 I HN -0.016 nan 8.210 nan 0.000 0.435 119 Q N 6.736 126.602 119.800 0.111 0.000 2.309 119 Q HA 0.476 4.811 4.340 -0.009 0.000 0.273 119 Q C -2.721 173.376 176.000 0.160 0.000 1.040 119 Q CA -1.750 54.122 55.803 0.116 0.000 0.834 119 Q CB 3.268 32.079 28.738 0.122 0.000 1.345 119 Q HN 0.227 nan 8.270 nan 0.000 0.414 120 P HA 0.237 nan 4.420 nan 0.000 0.274 120 P C -0.667 176.672 177.300 0.065 0.000 1.237 120 P CA -0.645 62.522 63.100 0.113 0.000 0.793 120 P CB 0.690 32.431 31.700 0.068 0.000 0.977 121 L N 4.163 125.397 121.223 0.017 0.000 2.296 121 L HA 0.529 4.864 4.340 -0.009 0.000 0.286 121 L C -2.442 174.355 176.870 -0.122 0.000 1.023 121 L CA -2.589 52.150 54.840 -0.168 0.000 0.812 121 L CB 0.781 42.615 42.059 -0.374 0.000 1.223 121 L HN 0.206 nan 8.230 nan 0.000 0.421 122 P HA 0.173 nan 4.420 nan 0.000 0.271 122 P C -0.883 176.401 177.300 -0.027 0.000 1.218 122 P CA -0.094 62.942 63.100 -0.107 0.000 0.780 122 P CB 0.453 32.028 31.700 -0.209 0.000 0.901 123 L N 1.066 122.337 121.223 0.079 0.000 2.395 123 L HA 0.303 4.638 4.340 -0.009 0.000 0.269 123 L C 0.987 177.975 176.870 0.197 0.000 1.133 123 L CA -0.723 54.185 54.840 0.114 0.000 0.812 123 L CB 0.143 42.260 42.059 0.096 0.000 1.125 123 L HN 0.318 nan 8.230 nan 0.000 0.452 124 E N 2.692 122.979 120.200 0.145 0.000 2.217 124 E HA 0.164 4.509 4.350 -0.009 0.000 0.279 124 E C -0.532 176.089 176.600 0.036 0.000 1.068 124 E CA 0.096 56.533 56.400 0.061 0.000 0.882 124 E CB 0.504 30.220 29.700 0.027 0.000 1.039 124 E HN 0.334 nan 8.360 nan 0.000 0.418 129 c N 1.305 119.896 118.600 -0.016 0.000 2.422 129 c HA -0.007 4.557 4.570 -0.009 0.000 0.286 129 c C 2.150 176.233 174.090 -0.012 0.000 1.412 129 c CA 0.594 56.916 56.329 -0.011 0.000 1.786 129 c CB -0.784 41.719 42.510 -0.011 0.000 1.835 129 c HN 0.504 nan 8.230 nan 0.000 0.533 130 S N 0.339 116.029 115.700 -0.017 0.000 2.597 130 S HA 0.356 4.820 4.470 -0.009 0.000 0.224 130 S C 0.899 175.487 174.600 -0.021 0.000 0.955 130 S CA -0.077 58.114 58.200 -0.015 0.000 0.933 130 S CB -0.208 62.983 63.200 -0.014 0.000 0.788 130 S HN 0.635 nan 8.310 nan 0.000 0.488 131 A N 2.014 124.816 122.820 -0.030 0.000 2.561 131 A HA 0.074 4.389 4.320 -0.009 0.000 0.234 131 A C 1.451 179.020 177.584 -0.026 0.000 1.055 131 A CA -0.031 51.981 52.037 -0.042 0.000 0.756 131 A CB 0.303 19.266 19.000 -0.062 0.000 0.986 131 A HN 0.415 nan 8.150 nan 0.000 0.505 132 Q N 1.515 121.301 119.800 -0.024 0.000 2.376 132 Q HA 0.024 4.359 4.340 -0.009 0.000 0.206 132 Q C 0.250 176.247 176.000 -0.004 0.000 0.921 132 Q CA 0.848 56.644 55.803 -0.013 0.000 0.911 132 Q CB -1.274 27.456 28.738 -0.012 0.000 1.032 132 Q HN 0.593 nan 8.270 nan 0.000 0.510 133 T N 2.955 117.506 114.554 -0.005 0.000 2.853 133 T HA 0.178 4.523 4.350 -0.009 0.000 0.298 133 T C 0.895 175.607 174.700 0.020 0.000 0.978 133 T CA 0.936 63.043 62.100 0.011 0.000 1.152 133 T CB 0.885 69.760 68.868 0.012 0.000 0.914 133 T HN 0.493 nan 8.240 nan 0.000 0.539 134 T N -0.956 113.626 114.554 0.047 0.000 3.003 134 T HA 0.234 4.578 4.350 -0.009 0.000 0.261 134 T C 0.924 175.711 174.700 0.145 0.000 1.003 134 T CA -0.431 61.712 62.100 0.072 0.000 0.917 134 T CB 0.411 69.320 68.868 0.068 0.000 1.084 134 T HN 0.417 nan 8.240 nan 0.000 0.522 135 S N 0.710 116.497 115.700 0.145 0.000 2.465 135 S HA 0.587 5.052 4.470 -0.009 0.000 0.279 135 S C -0.172 174.436 174.600 0.013 0.000 1.201 135 S CA -0.599 57.668 58.200 0.113 0.000 1.053 135 S CB -0.554 62.721 63.200 0.125 0.000 0.953 135 S HN 0.586 nan 8.310 nan 0.000 0.488 136 c N 4.320 122.885 118.600 -0.059 0.000 3.259 136 c HA 0.727 5.291 4.570 -0.009 0.000 0.328 136 c C -0.703 173.437 174.090 0.084 0.000 1.425 136 c CA -0.907 55.406 56.329 -0.027 0.000 1.465 136 c CB 1.704 44.135 42.510 -0.131 0.000 1.890 136 c HN 1.014 nan 8.230 nan 0.000 0.450 137 H N 0.227 119.296 119.070 -0.002 0.000 2.928 137 H HA 0.813 5.365 4.556 -0.007 0.000 0.371 137 H C -1.581 173.687 175.328 -0.101 0.000 1.186 137 H CA -0.710 55.312 56.048 -0.043 0.000 1.134 137 H CB 1.463 31.194 29.762 -0.051 0.000 1.824 137 H HN 0.660 nan 8.280 nan 0.000 0.554 138 I N 0.183 120.726 120.570 -0.045 0.000 2.740 138 I HA 0.571 4.736 4.170 -0.009 0.000 0.303 138 I C -1.066 175.020 176.117 -0.052 0.000 1.044 138 I CA -1.647 59.608 61.300 -0.075 0.000 1.064 138 I CB 1.388 39.375 38.000 -0.022 0.000 1.249 138 I HN 0.600 nan 8.210 nan 0.000 0.433 139 L N 2.992 124.167 121.223 -0.079 0.000 2.362 139 L HA 0.940 5.274 4.340 -0.009 0.000 0.271 139 L C 0.113 176.875 176.870 -0.179 0.000 1.002 139 L CA -0.479 54.242 54.840 -0.198 0.000 0.818 139 L CB 2.102 43.994 42.059 -0.278 0.000 1.298 139 L HN 1.009 nan 8.230 nan 0.000 0.420 140 G N 0.731 109.374 108.800 -0.261 0.000 2.720 140 G HA2 0.473 4.428 3.960 -0.009 0.000 0.295 140 G HA3 0.473 4.428 3.960 -0.009 0.000 0.295 140 G C -2.425 172.309 174.900 -0.277 0.000 1.437 140 G CA -0.576 44.412 45.100 -0.187 0.000 0.886 140 G HN 0.438 nan 8.290 nan 0.000 0.509 141 W N 0.453 121.747 121.300 -0.010 0.000 2.316 141 W HA 0.618 5.273 4.660 -0.009 0.000 0.311 141 W C 0.661 177.168 176.519 -0.021 0.000 1.217 141 W CA 0.624 57.958 57.345 -0.018 0.000 1.199 141 W CB 2.073 31.525 29.460 -0.013 0.000 1.202 141 W HN 0.877 nan 8.180 nan 0.000 0.528 142 G N 1.808 110.730 108.800 0.204 0.000 2.506 142 G HA2 0.389 4.343 3.960 -0.009 0.000 0.292 142 G HA3 0.389 4.343 3.960 -0.009 0.000 0.292 142 G C -1.849 173.107 174.900 0.094 0.000 1.425 142 G CA -1.277 43.889 45.100 0.109 0.000 0.788 142 G HN 0.225 nan 8.290 nan 0.000 0.490 143 K N 0.871 121.295 120.400 0.041 0.000 2.253 143 K HA 0.373 4.688 4.320 -0.009 0.000 0.277 143 K C 1.021 177.683 176.600 0.103 0.000 1.053 143 K CA -0.495 55.810 56.287 0.029 0.000 0.892 143 K CB 1.590 33.969 32.500 -0.201 0.000 1.102 143 K HN 0.401 nan 8.250 nan 0.000 0.469 144 T N 1.489 116.189 114.554 0.243 0.000 2.760 144 T HA -0.198 4.147 4.350 -0.009 0.000 0.269 144 T C 0.616 175.464 174.700 0.248 0.000 1.047 144 T CA 1.695 63.928 62.100 0.221 0.000 1.139 144 T CB 0.046 69.039 68.868 0.209 0.000 0.855 144 T HN 0.792 nan 8.240 nan 0.000 0.471 149 G N 1.851 110.498 108.800 -0.255 0.000 2.528 149 G HA2 0.324 4.279 3.960 -0.009 0.000 0.078 149 G HA3 0.324 4.279 3.960 -0.009 0.000 0.078 149 G C -1.025 173.684 174.900 -0.319 0.000 1.008 149 G CA 0.285 45.276 45.100 -0.181 0.000 1.309 149 G HN 0.731 nan 8.290 nan 0.000 0.564 150 D N -0.434 119.683 120.400 -0.471 0.000 2.902 150 D HA 0.110 4.745 4.640 -0.009 0.000 0.331 150 D C -0.065 176.157 176.300 -0.130 0.000 1.519 150 D CA -0.257 53.594 54.000 -0.249 0.000 0.925 150 D CB -0.896 39.869 40.800 -0.058 0.000 1.620 150 D HN 0.342 nan 8.370 nan 0.000 0.390 151 F N 1.495 121.461 119.950 0.027 0.000 2.480 151 F HA 0.536 5.057 4.527 -0.009 0.000 0.319 151 F C -1.837 173.987 175.800 0.039 0.000 1.230 151 F CA -2.111 55.908 58.000 0.033 0.000 1.285 151 F CB -1.377 37.644 39.000 0.036 0.000 1.208 151 F HN -0.287 nan 8.300 nan 0.000 0.579 152 P HA 0.032 nan 4.420 nan 0.000 0.271 152 P C -0.698 176.689 177.300 0.146 0.000 1.244 152 P CA -0.206 62.977 63.100 0.138 0.000 0.793 152 P CB 0.482 32.267 31.700 0.140 0.000 0.984 153 D N -0.146 120.325 120.400 0.118 0.000 2.302 153 D HA 0.296 4.930 4.640 -0.009 0.000 0.248 153 D C 0.445 176.916 176.300 0.285 0.000 1.094 153 D CA 0.577 54.684 54.000 0.178 0.000 0.897 153 D CB 0.695 41.589 40.800 0.156 0.000 1.200 153 D HN 0.414 nan 8.370 nan 0.000 0.429 154 T N -1.785 112.936 114.554 0.277 0.000 2.838 154 T HA 0.571 4.916 4.350 -0.009 0.000 0.292 154 T C 0.260 174.936 174.700 -0.039 0.000 1.113 154 T CA -0.874 61.315 62.100 0.149 0.000 1.008 154 T CB 0.730 69.591 68.868 -0.012 0.000 1.259 154 T HN 0.193 nan 8.240 nan 0.000 0.520 155 I N 2.383 122.737 120.570 -0.361 0.000 2.379 155 I HA 0.188 4.353 4.170 -0.009 0.000 0.290 155 I C 0.229 176.152 176.117 -0.324 0.000 1.063 155 I CA -0.562 60.385 61.300 -0.590 0.000 1.351 155 I CB 0.831 38.437 38.000 -0.657 0.000 1.410 155 I HN 0.428 nan 8.210 nan 0.000 0.505 156 Q N 5.715 125.345 119.800 -0.284 0.000 2.278 156 Q HA 0.313 4.648 4.340 -0.009 0.000 0.257 156 Q C -0.720 175.148 176.000 -0.221 0.000 0.928 156 Q CA -0.273 55.424 55.803 -0.177 0.000 0.932 156 Q CB 2.375 31.053 28.738 -0.100 0.000 1.221 156 Q HN 0.671 nan 8.270 nan 0.000 0.434 157 c N 1.947 120.423 118.600 -0.206 0.000 2.507 157 c HA 0.938 5.503 4.570 -0.009 0.000 0.319 157 c C -0.871 173.065 174.090 -0.258 0.000 1.208 157 c CA -0.150 56.026 56.329 -0.255 0.000 1.619 157 c CB 0.817 43.145 42.510 -0.304 0.000 2.230 157 c HN 0.906 nan 8.230 nan 0.000 0.492 158 A N 3.811 126.469 122.820 -0.271 0.000 2.572 158 A HA 0.757 5.072 4.320 -0.009 0.000 0.295 158 A C -2.012 175.405 177.584 -0.279 0.000 1.072 158 A CA -0.401 51.477 52.037 -0.265 0.000 0.691 158 A CB 0.779 19.719 19.000 -0.099 0.000 1.291 158 A HN 0.803 nan 8.150 nan 0.000 0.404 159 Y N 1.124 121.417 120.300 -0.011 0.000 2.323 159 Y HA 0.665 5.209 4.550 -0.010 0.000 0.331 159 Y C 0.646 176.475 175.900 -0.119 0.000 1.092 159 Y CA -0.345 57.723 58.100 -0.055 0.000 1.150 159 Y CB 1.130 39.549 38.460 -0.067 0.000 1.200 159 Y HN 0.707 nan 8.280 nan 0.000 0.472 160 I N -0.941 119.601 120.570 -0.047 0.000 3.195 160 I HA 0.591 4.756 4.170 -0.009 0.000 0.313 160 I C -1.331 174.587 176.117 -0.331 0.000 1.237 160 I CA -1.131 60.083 61.300 -0.144 0.000 0.963 160 I CB 2.983 40.958 38.000 -0.041 0.000 1.278 160 I HN 0.398 nan 8.210 nan 0.000 0.460 161 H N 2.526 121.611 119.070 0.025 0.000 2.572 161 H HA 0.548 5.098 4.556 -0.010 0.000 0.359 161 H C -0.702 174.619 175.328 -0.012 0.000 1.134 161 H CA -0.690 55.361 56.048 0.004 0.000 1.187 161 H CB 2.665 32.433 29.762 0.011 0.000 1.597 161 H HN 0.433 nan 8.280 nan 0.000 0.524 162 L N 2.117 123.398 121.223 0.097 0.000 2.483 162 L HA 0.077 4.412 4.340 -0.009 0.000 0.276 162 L C 0.137 177.047 176.870 0.066 0.000 1.213 162 L CA -0.069 54.798 54.840 0.045 0.000 0.843 162 L CB 0.276 42.348 42.059 0.023 0.000 1.107 162 L HN 0.168 nan 8.230 nan 0.000 0.487 163 V N 1.340 121.289 119.914 0.058 0.000 2.628 163 V HA 0.240 4.355 4.120 -0.009 0.000 0.306 163 V C 0.280 176.400 176.094 0.044 0.000 1.045 163 V CA -0.778 61.553 62.300 0.052 0.000 0.905 163 V CB 1.937 33.799 31.823 0.064 0.000 0.997 163 V HN 0.956 nan 8.190 nan 0.000 0.436 164 S N 4.170 119.888 115.700 0.030 0.000 2.566 164 S HA 0.071 4.535 4.470 -0.009 0.000 0.280 164 S C 1.182 175.807 174.600 0.042 0.000 1.343 164 S CA 0.269 58.486 58.200 0.028 0.000 1.036 164 S CB 0.538 63.747 63.200 0.015 0.000 0.866 164 S HN 0.780 nan 8.310 nan 0.000 0.526 165 R N 1.483 122.009 120.500 0.043 0.000 2.091 165 R HA -0.201 4.134 4.340 -0.009 0.000 0.238 165 R C 2.372 178.710 176.300 0.064 0.000 1.136 165 R CA 2.103 58.236 56.100 0.056 0.000 0.959 165 R CB -0.582 29.747 30.300 0.047 0.000 0.856 165 R HN 0.981 nan 8.270 nan 0.000 0.437 166 E N 0.351 120.582 120.200 0.050 0.000 2.077 166 E HA -0.233 4.112 4.350 -0.009 0.000 0.193 166 E C 1.592 178.235 176.600 0.071 0.000 0.989 166 E CA 1.821 58.255 56.400 0.056 0.000 0.800 166 E CB -0.174 29.547 29.700 0.035 0.000 0.746 166 E HN 0.518 nan 8.360 nan 0.000 0.452 167 E N 0.076 120.305 120.200 0.048 0.000 2.110 167 E HA -0.174 4.170 4.350 -0.009 0.000 0.193 167 E C 2.233 178.886 176.600 0.088 0.000 0.988 167 E CA 1.081 57.506 56.400 0.041 0.000 0.804 167 E CB -0.316 29.391 29.700 0.011 0.000 0.745 167 E HN 0.424 nan 8.360 nan 0.000 0.458 168 c N 1.381 120.039 118.600 0.096 0.000 2.432 168 c HA -0.154 4.411 4.570 -0.009 0.000 0.277 168 c C 2.380 176.575 174.090 0.175 0.000 1.249 168 c CA 1.176 57.587 56.329 0.136 0.000 1.725 168 c CB -0.708 41.875 42.510 0.120 0.000 2.028 168 c HN 0.421 nan 8.230 nan 0.000 0.477 169 E N -1.182 119.108 120.200 0.150 0.000 2.153 169 E HA -0.230 4.115 4.350 -0.009 0.000 0.194 169 E C 2.111 178.789 176.600 0.129 0.000 0.988 169 E CA 1.140 57.629 56.400 0.148 0.000 0.811 169 E CB -0.405 29.364 29.700 0.115 0.000 0.746 169 E HN 0.756 nan 8.360 nan 0.000 0.466 170 H N 0.179 119.267 119.070 0.030 0.000 2.428 170 H HA 0.076 4.626 4.556 -0.009 0.000 0.296 170 H C 1.848 177.143 175.328 -0.055 0.000 1.062 170 H CA 1.393 57.438 56.048 -0.004 0.000 1.350 170 H CB 0.272 30.026 29.762 -0.013 0.000 1.403 170 H HN 0.166 nan 8.280 nan 0.000 0.533 171 A N 0.083 122.910 122.820 0.012 0.000 1.970 171 A HA -0.091 4.224 4.320 -0.009 0.000 0.216 171 A C 0.196 177.480 177.584 -0.500 0.000 1.170 171 A CA 0.704 52.579 52.037 -0.271 0.000 0.645 171 A CB -0.234 18.527 19.000 -0.398 0.000 0.816 171 A HN 0.375 nan 8.150 nan 0.000 0.447 172 Y N -0.051 120.286 120.300 0.061 0.000 2.658 172 Y HA 0.329 4.873 4.550 -0.010 0.000 0.362 172 Y C -2.688 173.263 175.900 0.084 0.000 1.017 172 Y CA -3.570 54.596 58.100 0.110 0.000 1.134 172 Y CB 0.290 38.884 38.460 0.222 0.000 1.144 172 Y HN 0.111 nan 8.280 nan 0.000 0.655 173 P HA 0.079 nan 4.420 nan 0.000 0.264 173 P C 1.101 178.450 177.300 0.081 0.000 1.193 173 P CA 1.340 64.472 63.100 0.053 0.000 0.763 173 P CB 0.863 32.544 31.700 -0.031 0.000 0.810 174 G N 3.216 112.061 108.800 0.076 0.000 2.189 174 G HA2 -0.326 3.629 3.960 -0.009 0.000 0.267 174 G HA3 -0.326 3.629 3.960 -0.009 0.000 0.267 174 G C 0.681 175.625 174.900 0.073 0.000 0.975 174 G CA 0.386 45.521 45.100 0.058 0.000 0.644 174 G HN 0.575 nan 8.290 nan 0.000 0.537 175 Q N -0.894 118.990 119.800 0.140 0.000 2.246 175 Q HA 0.378 4.713 4.340 -0.009 0.000 0.222 175 Q C 0.564 176.718 176.000 0.256 0.000 0.851 175 Q CA -0.114 55.778 55.803 0.148 0.000 0.945 175 Q CB 1.062 29.918 28.738 0.196 0.000 1.122 175 Q HN 0.492 nan 8.270 nan 0.000 0.508 176 I N 2.358 123.075 120.570 0.246 0.000 2.312 176 I HA 0.190 4.355 4.170 -0.009 0.000 0.290 176 I C 0.704 176.915 176.117 0.155 0.000 1.008 176 I CA -0.050 61.393 61.300 0.238 0.000 1.226 176 I CB 0.817 38.940 38.000 0.204 0.000 1.371 176 I HN 0.053 nan 8.210 nan 0.000 0.468 177 T N 2.385 117.030 114.554 0.152 0.000 2.923 177 T HA 0.255 4.599 4.350 -0.009 0.000 0.281 177 T C 0.753 175.506 174.700 0.089 0.000 0.995 177 T CA -0.454 61.705 62.100 0.100 0.000 0.985 177 T CB 1.651 70.571 68.868 0.087 0.000 1.114 177 T HN 0.400 nan 8.240 nan 0.000 0.548 178 Q N 0.120 119.953 119.800 0.056 0.000 2.364 178 Q HA 0.046 4.381 4.340 -0.009 0.000 0.207 178 Q C 1.289 177.314 176.000 0.043 0.000 0.970 178 Q CA 1.238 57.063 55.803 0.038 0.000 0.888 178 Q CB -0.375 28.368 28.738 0.008 0.000 0.951 178 Q HN 0.621 nan 8.270 nan 0.000 0.469 179 N N -0.686 118.056 118.700 0.070 0.000 2.370 179 N HA 0.103 4.838 4.740 -0.009 0.000 0.198 179 N C -0.471 175.146 175.510 0.180 0.000 1.156 179 N CA 0.376 53.500 53.050 0.123 0.000 0.839 179 N CB 0.299 38.880 38.487 0.158 0.000 0.989 179 N HN 0.314 nan 8.380 nan 0.000 0.468 180 M N 0.438 120.125 119.600 0.145 0.000 2.572 180 M HA 0.485 4.960 4.480 -0.009 0.000 0.299 180 M C -1.136 175.227 176.300 0.105 0.000 1.205 180 M CA -1.077 54.308 55.300 0.141 0.000 0.876 180 M CB 2.678 35.373 32.600 0.158 0.000 1.728 180 M HN -0.157 nan 8.290 nan 0.000 0.458 181 L N -0.995 120.291 121.223 0.104 0.000 2.359 181 L HA 0.937 5.272 4.340 -0.009 0.000 0.256 181 L C -1.457 175.490 176.870 0.128 0.000 1.026 181 L CA -0.480 54.420 54.840 0.099 0.000 0.828 181 L CB 1.823 43.935 42.059 0.088 0.000 1.406 181 L HN 0.728 nan 8.230 nan 0.000 0.413 182 c N 0.940 119.610 118.600 0.117 0.000 2.529 182 c HA 1.029 5.594 4.570 -0.009 0.000 0.329 182 c C 0.224 174.406 174.090 0.155 0.000 1.194 182 c CA 0.155 56.575 56.329 0.152 0.000 1.779 182 c CB 1.085 43.662 42.510 0.111 0.000 2.322 182 c HN 1.183 nan 8.230 nan 0.000 0.500 183 A N 1.538 124.497 122.820 0.231 0.000 2.594 183 A HA 1.006 5.321 4.320 -0.009 0.000 0.295 183 A C -0.498 177.189 177.584 0.171 0.000 1.071 183 A CA 0.249 52.356 52.037 0.118 0.000 0.685 183 A CB 1.461 20.388 19.000 -0.122 0.000 1.285 183 A HN 1.718 nan 8.150 nan 0.000 0.405 184 G N -0.284 108.585 108.800 0.115 0.000 2.377 184 G HA2 0.555 4.510 3.960 -0.009 0.000 0.302 184 G HA3 0.555 4.510 3.960 -0.009 0.000 0.302 184 G C -2.432 172.538 174.900 0.116 0.000 1.296 184 G CA 0.166 45.335 45.100 0.114 0.000 0.834 184 G HN 0.921 nan 8.290 nan 0.000 0.491 185 D N -0.900 119.564 120.400 0.107 0.000 2.886 185 D HA 0.190 4.825 4.640 -0.009 0.000 0.216 185 D C 1.082 177.435 176.300 0.089 0.000 1.256 185 D CA -0.107 53.970 54.000 0.129 0.000 0.844 185 D CB 2.220 43.101 40.800 0.135 0.000 1.669 185 D HN 0.599 nan 8.370 nan 0.000 0.513 186 E N 1.872 122.119 120.200 0.078 0.000 2.267 186 E HA -0.208 4.137 4.350 -0.009 0.000 0.197 186 E C 0.550 177.179 176.600 0.049 0.000 0.998 186 E CA 0.969 57.400 56.400 0.051 0.000 0.830 186 E CB 0.301 30.022 29.700 0.035 0.000 0.751 186 E HN 0.150 nan 8.360 nan 0.000 0.491 187 K N 1.239 121.676 120.400 0.061 0.000 2.028 187 K HA 0.061 4.376 4.320 -0.009 0.000 0.211 187 K C 1.083 177.712 176.600 0.050 0.000 1.034 187 K CA 0.725 57.044 56.287 0.054 0.000 0.999 187 K CB 0.040 32.579 32.500 0.065 0.000 1.060 187 K HN -0.154 nan 8.250 nan 0.000 0.451 188 K N 2.465 122.890 120.400 0.041 0.000 2.778 188 K HA -0.027 4.288 4.320 -0.009 0.000 0.238 188 K C -0.858 175.760 176.600 0.030 0.000 1.233 188 K CA 0.048 56.365 56.287 0.050 0.000 1.195 188 K CB -0.592 31.922 32.500 0.024 0.000 1.743 188 K HN 0.449 nan 8.250 nan 0.000 0.418 189 D N 1.358 121.780 120.400 0.037 0.000 2.916 189 D HA -0.225 4.409 4.640 -0.009 0.000 0.209 189 D C -0.885 175.427 176.300 0.021 0.000 1.255 189 D CA 1.036 55.054 54.000 0.031 0.000 0.627 189 D CB -0.436 40.386 40.800 0.036 0.000 0.959 189 D HN 0.411 nan 8.370 nan 0.000 0.393 190 S N 0.511 116.218 115.700 0.012 0.000 4.266 190 S HA -0.023 4.442 4.470 -0.009 0.000 0.071 190 S C -0.570 174.024 174.600 -0.011 0.000 0.860 190 S CA -0.145 58.056 58.200 0.001 0.000 0.847 190 S CB -0.888 62.303 63.200 -0.016 0.000 0.824 190 S HN 0.414 nan 8.310 nan 0.000 0.757 191 c N 2.633 121.234 118.600 0.003 0.000 2.494 191 c HA 0.633 5.198 4.570 -0.009 0.000 0.424 191 c C 0.414 174.509 174.090 0.009 0.000 1.188 191 c CA -0.045 56.284 56.329 0.001 0.000 1.620 191 c CB -1.354 41.163 42.510 0.012 0.000 1.706 191 c HN 0.792 nan 8.230 nan 0.000 0.543 192 Q N 0.908 120.711 119.800 0.005 0.000 2.185 192 Q HA 0.809 5.144 4.340 -0.009 0.000 0.225 192 Q C 0.220 176.224 176.000 0.008 0.000 0.983 192 Q CA 0.926 56.736 55.803 0.012 0.000 0.950 192 Q CB 1.649 30.399 28.738 0.020 0.000 1.176 192 Q HN 0.888 nan 8.270 nan 0.000 0.510 193 G N 1.092 109.905 108.800 0.022 0.000 2.348 193 G HA2 0.177 4.132 3.960 -0.009 0.000 0.606 193 G HA3 0.177 4.132 3.960 -0.009 0.000 0.606 193 G C -1.597 173.336 174.900 0.055 0.000 1.466 193 G CA -0.338 44.780 45.100 0.030 0.000 0.950 193 G HN 0.712 nan 8.290 nan 0.000 0.657 194 D N -0.603 119.853 120.400 0.094 0.000 2.539 194 D HA 0.776 5.411 4.640 -0.009 0.000 0.280 194 D C 1.094 177.467 176.300 0.121 0.000 1.208 194 D CA 0.164 54.231 54.000 0.110 0.000 1.088 194 D CB 0.560 41.444 40.800 0.142 0.000 1.149 194 D HN 1.074 nan 8.370 nan 0.000 0.596 195 S N -3.785 112.009 115.700 0.158 0.000 2.767 195 S HA 0.593 5.058 4.470 -0.009 0.000 0.300 195 S C 1.210 175.920 174.600 0.183 0.000 1.123 195 S CA -0.135 58.181 58.200 0.195 0.000 0.992 195 S CB 0.907 64.293 63.200 0.310 0.000 1.138 195 S HN 1.458 nan 8.310 nan 0.000 0.550 196 G N -0.727 108.166 108.800 0.155 0.000 2.225 196 G HA2 -0.091 3.864 3.960 -0.009 0.000 0.254 196 G HA3 -0.091 3.864 3.960 -0.009 0.000 0.254 196 G C 0.579 175.538 174.900 0.099 0.000 0.988 196 G CA 0.199 45.332 45.100 0.054 0.000 0.625 196 G HN 1.365 nan 8.290 nan 0.000 0.527 197 G N 0.496 109.373 108.800 0.127 0.000 2.557 197 G HA2 0.692 4.646 3.960 -0.009 0.000 0.292 197 G HA3 0.692 4.646 3.960 -0.009 0.000 0.292 197 G C -2.199 172.768 174.900 0.111 0.000 1.237 197 G CA -0.469 44.701 45.100 0.116 0.000 0.978 197 G HN 0.327 nan 8.290 nan 0.000 0.498 198 P HA 0.308 nan 4.420 nan 0.000 0.282 198 P C -1.052 176.234 177.300 -0.023 0.000 1.249 198 P CA -0.524 62.609 63.100 0.056 0.000 0.806 198 P CB 1.935 33.687 31.700 0.088 0.000 0.984 199 L N 3.914 125.085 121.223 -0.086 0.000 2.298 199 L HA 0.425 4.760 4.340 -0.009 0.000 0.284 199 L C -1.122 175.597 176.870 -0.250 0.000 1.013 199 L CA -0.550 54.144 54.840 -0.244 0.000 0.824 199 L CB 1.277 43.087 42.059 -0.415 0.000 1.221 199 L HN 0.055 nan 8.230 nan 0.000 0.418 200 V N 4.511 124.196 119.914 -0.381 0.000 2.409 200 V HA 0.519 4.634 4.120 -0.009 0.000 0.291 200 V C -0.604 175.332 176.094 -0.264 0.000 1.020 200 V CA -0.440 61.634 62.300 -0.376 0.000 0.848 200 V CB 1.332 32.774 31.823 -0.636 0.000 0.990 200 V HN 0.895 nan 8.190 nan 0.000 0.430 201 c N 3.830 122.363 118.600 -0.112 0.000 2.431 201 c HA 0.890 5.455 4.570 -0.009 0.000 0.321 201 c C 0.901 175.012 174.090 0.035 0.000 1.202 201 c CA -0.288 56.020 56.329 -0.035 0.000 1.398 201 c CB 0.465 42.949 42.510 -0.044 0.000 2.047 201 c HN 1.450 nan 8.230 nan 0.000 0.465 208 H N 0.203 119.223 119.070 -0.084 0.000 2.679 208 H HA 0.477 5.032 4.556 -0.002 0.000 0.367 208 H C -0.468 174.787 175.328 -0.122 0.000 1.162 208 H CA -0.693 55.300 56.048 -0.093 0.000 1.181 208 H CB 1.797 31.529 29.762 -0.050 0.000 1.693 208 H HN -0.119 nan 8.280 nan 0.000 0.538 209 L N 2.132 123.339 121.223 -0.026 0.000 2.530 209 L HA 0.128 4.463 4.340 -0.009 0.000 0.273 209 L C 1.134 178.013 176.870 0.014 0.000 1.141 209 L CA 0.377 55.196 54.840 -0.036 0.000 0.905 209 L CB 0.154 42.205 42.059 -0.013 0.000 1.202 209 L HN 0.584 nan 8.230 nan 0.000 0.473 210 R N 3.027 123.513 120.500 -0.023 0.000 2.225 210 R HA 0.460 4.795 4.340 -0.009 0.000 0.194 210 R C 0.298 176.602 176.300 0.008 0.000 0.957 210 R CA 0.630 56.723 56.100 -0.011 0.000 1.042 210 R CB 0.518 30.785 30.300 -0.055 0.000 1.004 210 R HN 0.772 nan 8.270 nan 0.000 0.509 211 G N -0.983 107.816 108.800 -0.003 0.000 2.649 211 G HA2 0.507 4.462 3.960 -0.009 0.000 0.290 211 G HA3 0.507 4.462 3.960 -0.009 0.000 0.290 211 G C -1.913 173.057 174.900 0.116 0.000 1.426 211 G CA -0.751 44.392 45.100 0.073 0.000 0.794 211 G HN 0.025 nan 8.290 nan 0.000 0.483 212 L N 0.269 121.612 121.223 0.200 0.000 2.381 212 L HA 0.498 4.833 4.340 -0.009 0.000 0.268 212 L C 0.037 177.079 176.870 0.287 0.000 0.997 212 L CA -1.242 53.715 54.840 0.195 0.000 0.818 212 L CB 2.371 44.493 42.059 0.105 0.000 1.310 212 L HN 0.290 nan 8.230 nan 0.000 0.416 213 V N 1.776 121.853 119.914 0.271 0.000 2.450 213 V HA -0.003 4.112 4.120 -0.009 0.000 0.281 213 V C 0.779 176.925 176.094 0.087 0.000 1.019 213 V CA 0.785 63.157 62.300 0.120 0.000 1.062 213 V CB 0.874 32.785 31.823 0.146 0.000 0.979 213 V HN 0.986 nan 8.190 nan 0.000 0.477 214 S N 5.249 120.897 115.700 -0.087 0.000 3.066 214 S HA 0.343 4.808 4.470 -0.009 0.000 0.235 214 S C 0.079 174.795 174.600 0.193 0.000 0.995 214 S CA 0.046 58.361 58.200 0.192 0.000 0.835 214 S CB 0.492 63.831 63.200 0.230 0.000 0.814 214 S HN 0.865 nan 8.310 nan 0.000 0.594 215 W N -0.555 120.615 121.300 -0.217 0.000 2.871 215 W HA 0.542 5.196 4.660 -0.010 0.000 0.416 215 W C 0.352 176.665 176.519 -0.344 0.000 1.108 215 W CA -0.451 56.715 57.345 -0.298 0.000 1.179 215 W CB -0.141 29.078 29.460 -0.401 0.000 1.479 215 W HN 0.870 nan 8.180 nan 0.000 0.598 216 G N 1.626 110.414 108.800 -0.021 0.000 2.488 216 G HA2 -0.287 3.668 3.960 -0.009 0.000 0.237 216 G HA3 -0.287 3.668 3.960 -0.009 0.000 0.237 216 G C -0.811 174.059 174.900 -0.050 0.000 1.209 216 G CA 0.093 45.065 45.100 -0.213 0.000 0.929 216 G HN 0.859 nan 8.290 nan 0.000 0.578 217 N N 1.702 120.405 118.700 0.005 0.000 2.807 217 N HA 0.474 5.209 4.740 -0.009 0.000 0.259 217 N C 0.337 175.837 175.510 -0.016 0.000 1.149 217 N CA 0.202 53.276 53.050 0.040 0.000 1.042 217 N CB -0.914 37.634 38.487 0.102 0.000 1.367 217 N HN 0.783 nan 8.380 nan 0.000 0.516 218 I N -0.846 119.698 120.570 -0.043 0.000 2.910 218 I HA 0.624 4.789 4.170 -0.009 0.000 0.310 218 I C -1.441 174.677 176.117 0.000 0.000 1.043 218 I CA -1.919 59.352 61.300 -0.048 0.000 1.053 218 I CB 1.823 39.745 38.000 -0.130 0.000 1.242 218 I HN 0.012 nan 8.210 nan 0.000 0.452 219 P HA 0.153 nan 4.420 nan 0.000 0.235 219 P C -0.145 177.213 177.300 0.097 0.000 1.177 219 P CA 0.375 63.505 63.100 0.050 0.000 0.785 219 P CB 0.050 31.785 31.700 0.058 0.000 0.885 220 c N 0.394 119.036 118.600 0.069 0.000 2.319 220 c HA 0.743 5.308 4.570 -0.009 0.000 0.323 220 c C 1.267 175.403 174.090 0.076 0.000 1.277 220 c CA -0.516 55.865 56.329 0.087 0.000 1.517 220 c CB 1.001 43.546 42.510 0.059 0.000 2.206 220 c HN 0.241 nan 8.230 nan 0.000 0.486 221 G N 2.060 110.919 108.800 0.099 0.000 2.882 221 G HA2 0.298 4.253 3.960 -0.009 0.000 0.164 221 G HA3 0.298 4.253 3.960 -0.009 0.000 0.164 221 G C 0.841 175.788 174.900 0.079 0.000 1.429 221 G CA -0.096 45.055 45.100 0.085 0.000 1.059 221 G HN 0.693 nan 8.290 nan 0.000 0.581 222 K N -0.155 120.271 120.400 0.043 0.000 2.202 222 K HA 0.092 4.406 4.320 -0.009 0.000 0.201 222 K C 2.060 178.669 176.600 0.015 0.000 1.051 222 K CA 1.544 57.852 56.287 0.035 0.000 0.977 222 K CB -0.010 32.504 32.500 0.024 0.000 0.792 222 K HN 0.565 nan 8.250 nan 0.000 0.469 223 E N -0.480 119.722 120.200 0.002 0.000 2.452 223 E HA 0.051 4.396 4.350 -0.009 0.000 0.197 223 E C 0.000 176.563 176.600 -0.062 0.000 1.022 223 E CA 0.088 56.476 56.400 -0.020 0.000 0.890 223 E CB 0.418 30.110 29.700 -0.014 0.000 0.918 223 E HN -0.070 nan 8.360 nan 0.000 0.496 224 K N 2.064 122.441 120.400 -0.038 0.000 2.842 224 K HA 0.295 4.610 4.320 -0.009 0.000 0.176 224 K C -2.733 173.904 176.600 0.062 0.000 1.080 224 K CA -2.012 54.239 56.287 -0.059 0.000 0.954 224 K CB 1.768 34.255 32.500 -0.022 0.000 1.203 224 K HN 0.071 nan 8.250 nan 0.000 0.611 225 P HA 0.078 nan 4.420 nan 0.000 0.274 225 P C 0.431 177.812 177.300 0.136 0.000 1.256 225 P CA -0.184 63.002 63.100 0.143 0.000 0.795 225 P CB 0.720 32.509 31.700 0.148 0.000 1.038 226 G N -0.609 108.241 108.800 0.084 0.000 2.476 226 G HA2 0.465 4.420 3.960 -0.009 0.000 0.269 226 G HA3 0.465 4.420 3.960 -0.009 0.000 0.269 226 G C -0.865 173.794 174.900 -0.403 0.000 1.195 226 G CA -0.397 44.601 45.100 -0.170 0.000 0.843 226 G HN 0.321 nan 8.290 nan 0.000 0.545 227 V N 1.284 120.647 119.914 -0.918 0.000 2.459 227 V HA 0.474 4.589 4.120 -0.009 0.000 0.295 227 V C -1.046 174.452 176.094 -0.993 0.000 1.029 227 V CA -0.624 61.093 62.300 -0.972 0.000 0.874 227 V CB 0.934 31.687 31.823 -1.783 0.000 0.985 227 V HN 0.639 nan 8.190 nan 0.000 0.438 228 Y N 0.697 120.872 120.300 -0.208 0.000 2.462 228 Y HA 0.467 5.011 4.550 -0.009 0.000 0.346 228 Y C 0.830 176.734 175.900 0.007 0.000 0.976 228 Y CA -0.905 57.157 58.100 -0.064 0.000 1.044 228 Y CB 1.831 40.267 38.460 -0.040 0.000 1.230 228 Y HN 0.544 nan 8.280 nan 0.000 0.455 229 T N 2.063 116.727 114.554 0.183 0.000 2.902 229 T HA -0.064 4.281 4.350 -0.009 0.000 0.301 229 T C 0.266 175.081 174.700 0.193 0.000 1.012 229 T CA -0.067 62.133 62.100 0.167 0.000 1.151 229 T CB -0.082 68.836 68.868 0.084 0.000 0.946 229 T HN 0.410 nan 8.240 nan 0.000 0.542 230 N N 3.467 122.302 118.700 0.224 0.000 2.605 230 N HA 0.074 4.809 4.740 -0.009 0.000 0.258 230 N C 1.075 176.745 175.510 0.267 0.000 1.156 230 N CA -0.243 52.924 53.050 0.195 0.000 1.008 230 N CB -0.041 38.532 38.487 0.143 0.000 1.354 230 N HN 0.357 nan 8.380 nan 0.000 0.509 231 V N 1.753 121.804 119.914 0.228 0.000 2.469 231 V HA -0.324 3.791 4.120 -0.009 0.000 0.251 231 V C 2.428 178.665 176.094 0.239 0.000 1.064 231 V CA 1.882 64.344 62.300 0.271 0.000 1.066 231 V CB -0.918 31.001 31.823 0.160 0.000 0.667 231 V HN 0.937 nan 8.190 nan 0.000 0.461 232 c N 0.522 119.200 118.600 0.131 0.000 2.409 232 c HA -0.108 4.457 4.570 -0.009 0.000 0.284 232 c C 2.611 176.713 174.090 0.019 0.000 1.354 232 c CA 0.304 56.675 56.329 0.070 0.000 1.787 232 c CB -1.373 41.156 42.510 0.032 0.000 1.900 232 c HN 0.481 nan 8.230 nan 0.000 0.520 233 R N -0.372 120.098 120.500 -0.049 0.000 2.237 233 R HA -0.020 4.315 4.340 -0.009 0.000 0.219 233 R C 0.995 177.023 176.300 -0.452 0.000 1.080 233 R CA 1.211 57.130 56.100 -0.302 0.000 0.995 233 R CB -0.479 29.515 30.300 -0.510 0.000 0.875 233 R HN 0.716 nan 8.270 nan 0.000 0.462 234 Y N 0.064 120.423 120.300 0.097 0.000 2.507 234 Y HA 0.028 4.580 4.550 0.003 0.000 0.254 234 Y C 2.232 178.262 175.900 0.215 0.000 1.171 234 Y CA 0.411 58.627 58.100 0.193 0.000 1.238 234 Y CB 0.116 38.709 38.460 0.222 0.000 1.148 234 Y HN 0.073 nan 8.280 nan 0.000 0.525 235 T N -2.737 111.934 114.554 0.196 0.000 2.788 235 T HA -0.176 4.169 4.350 -0.009 0.000 0.268 235 T C 1.708 176.471 174.700 0.104 0.000 1.044 235 T CA 1.707 63.888 62.100 0.135 0.000 1.139 235 T CB -0.162 68.752 68.868 0.078 0.000 0.867 235 T HN 0.163 nan 8.240 nan 0.000 0.454 236 N N 0.360 119.127 118.700 0.111 0.000 2.142 236 N HA -0.015 4.720 4.740 -0.009 0.000 0.186 236 N C 1.248 176.832 175.510 0.123 0.000 1.023 236 N CA 1.203 54.305 53.050 0.087 0.000 0.852 236 N CB -0.702 37.831 38.487 0.076 0.000 0.998 236 N HN 0.683 nan 8.380 nan 0.000 0.424 237 W N 1.837 123.168 121.300 0.052 0.000 2.363 237 W HA 0.063 4.714 4.660 -0.015 0.000 0.296 237 W C 1.837 178.348 176.519 -0.014 0.000 1.212 237 W CA 0.857 58.238 57.345 0.060 0.000 1.260 237 W CB -0.381 29.211 29.460 0.219 0.000 1.131 237 W HN -0.061 nan 8.180 nan 0.000 0.530 238 I N 0.416 120.960 120.570 -0.043 0.000 2.202 238 I HA -0.324 3.840 4.170 -0.009 0.000 0.242 238 I C 2.553 178.409 176.117 -0.435 0.000 1.091 238 I CA 1.819 62.901 61.300 -0.363 0.000 1.368 238 I CB -0.728 37.223 38.000 -0.080 0.000 1.058 238 I HN 0.038 nan 8.210 nan 0.000 0.410 239 Q N 1.794 121.455 119.800 -0.231 0.000 2.061 239 Q HA -0.269 4.066 4.340 -0.009 0.000 0.204 239 Q C 2.136 177.978 176.000 -0.263 0.000 0.984 239 Q CA 2.074 57.748 55.803 -0.215 0.000 0.846 239 Q CB -0.333 28.346 28.738 -0.098 0.000 0.902 239 Q HN 0.390 nan 8.270 nan 0.000 0.421 240 K N -1.094 119.162 120.400 -0.241 0.000 2.063 240 K HA -0.159 4.156 4.320 -0.009 0.000 0.208 240 K C 1.802 178.197 176.600 -0.342 0.000 1.048 240 K CA 1.889 58.039 56.287 -0.229 0.000 0.928 240 K CB -0.392 32.015 32.500 -0.155 0.000 0.713 240 K HN 0.259 nan 8.250 nan 0.000 0.442 241 T N 1.589 115.797 114.554 -0.577 0.000 2.737 241 T HA -0.043 4.302 4.350 -0.009 0.000 0.265 241 T C 1.937 176.227 174.700 -0.683 0.000 1.038 241 T CA 1.454 63.145 62.100 -0.683 0.000 1.144 241 T CB -0.107 68.106 68.868 -1.093 0.000 0.866 241 T HN 0.207 nan 8.240 nan 0.000 0.434 242 I N 0.884 120.954 120.570 -0.833 0.000 2.315 242 I HA -0.123 4.042 4.170 -0.009 0.000 0.248 242 I C 2.578 178.496 176.117 -0.332 0.000 1.117 242 I CA 1.003 61.791 61.300 -0.853 0.000 1.404 242 I CB -0.198 37.233 38.000 -0.947 0.000 1.071 242 I HN 0.150 nan 8.210 nan 0.000 0.419 243 Q N 0.740 120.382 119.800 -0.264 0.000 2.432 243 Q HA 0.189 4.524 4.340 -0.009 0.000 0.205 243 Q C 1.074 177.025 176.000 -0.081 0.000 0.945 243 Q CA 0.299 56.026 55.803 -0.127 0.000 0.924 243 Q CB -0.219 28.456 28.738 -0.105 0.000 1.016 243 Q HN 0.446 nan 8.270 nan 0.000 0.503 244 A N 0.000 122.755 122.820 -0.108 0.000 2.254 244 A HA 0.000 4.315 4.320 -0.009 0.000 0.244 244 A CA 0.000 52.000 52.037 -0.061 0.000 0.836 244 A CB 0.000 18.953 19.000 -0.079 0.000 0.831 244 A HN 0.000 nan 8.150 nan 0.000 0.486