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 2z42_1_A DATA FIRST_RESID 81 DATA SEQUENCE PAAAPGKNFD LSHWKLQLPD ANTTEISSAN LGLGYTSQYF YTDTDGAMTF DATA SEQUENCE WAPTTGGTTA NSSYPRSELR EMLDPSNSKV NWGWQGTHTM KLSGKTVQLP DATA SEQUENCE SSGKIIVAQI HGIMDDGTNA PPLVKAVFQD GQLDMQVKQN SDGTGSDVHN DATA SEQUENCE YFTGIKLGDL YNMEIRVTDG VAYVTMNGDT RSVDFVGKDA GWKNLKYYFK DATA SEQUENCE AGNYVQDNTS TGGSAIAKLY SLSVSHSNLE HHH 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 81 P HA 0.000 nan 4.420 nan 0.000 0.216 81 P C 0.000 177.288 177.300 -0.020 0.000 1.155 81 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 81 P CB 0.000 31.684 31.700 -0.027 0.000 0.726 82 A N 1.681 124.490 122.820 -0.018 0.000 2.406 82 A HA 0.699 5.029 4.320 0.017 0.000 0.243 82 A C 0.713 178.290 177.584 -0.013 0.000 1.082 82 A CA 0.268 52.297 52.037 -0.013 0.000 0.786 82 A CB 0.309 19.304 19.000 -0.008 0.000 1.029 82 A HN 0.746 nan 8.150 nan 0.000 0.495 83 A N 0.491 123.307 122.820 -0.007 0.000 2.386 83 A HA 0.571 4.901 4.320 0.017 0.000 0.248 83 A C 0.893 178.477 177.584 -0.001 0.000 1.082 83 A CA 0.166 52.203 52.037 0.001 0.000 0.789 83 A CB -0.309 18.696 19.000 0.009 0.000 1.025 83 A HN 2.204 nan 8.150 nan 0.000 0.490 84 A N 2.298 125.124 122.820 0.009 0.000 2.466 84 A HA 0.473 4.804 4.320 0.017 0.000 0.238 84 A C -1.374 176.222 177.584 0.020 0.000 1.074 84 A CA -0.754 51.282 52.037 -0.001 0.000 0.774 84 A CB -0.464 18.564 19.000 0.047 0.000 1.015 84 A HN 0.593 nan 8.150 nan 0.000 0.498 85 P HA -0.117 nan 4.420 nan 0.000 0.218 85 P C 1.455 178.891 177.300 0.228 0.000 1.148 85 P CA 1.878 64.958 63.100 -0.032 0.000 0.822 85 P CB 0.094 31.422 31.700 -0.620 0.000 0.784 86 G N -0.869 108.095 108.800 0.274 0.000 2.679 86 G HA2 -0.153 3.817 3.960 0.017 0.000 0.212 86 G HA3 -0.153 3.817 3.960 0.017 0.000 0.212 86 G C 1.483 176.509 174.900 0.210 0.000 1.137 86 G CA 0.400 45.673 45.100 0.289 0.000 0.787 86 G HN 0.201 nan 8.290 nan 0.000 0.534 87 K N 0.622 121.120 120.400 0.163 0.000 2.168 87 K HA 0.080 4.410 4.320 0.017 0.000 0.201 87 K C 1.990 178.638 176.600 0.081 0.000 1.049 87 K CA 0.251 56.601 56.287 0.106 0.000 0.974 87 K CB -0.271 32.272 32.500 0.071 0.000 0.792 87 K HN 0.144 nan 8.250 nan 0.000 0.463 88 N N 0.205 118.957 118.700 0.088 0.000 2.270 88 N HA -0.039 4.711 4.740 0.017 0.000 0.181 88 N C 0.324 175.723 175.510 -0.186 0.000 1.016 88 N CA 0.781 53.798 53.050 -0.054 0.000 0.870 88 N CB 0.057 38.499 38.487 -0.075 0.000 0.979 88 N HN 0.015 nan 8.380 nan 0.000 0.431 89 F N 0.589 120.565 119.950 0.043 0.000 2.523 89 F HA 0.222 4.756 4.527 0.011 0.000 0.329 89 F C 0.533 176.404 175.800 0.119 0.000 1.061 89 F CA -1.426 56.618 58.000 0.073 0.000 0.967 89 F CB 0.944 39.981 39.000 0.061 0.000 1.218 89 F HN -0.262 nan 8.300 nan 0.000 0.480 90 D N 2.493 123.091 120.400 0.330 0.000 2.435 90 D HA 0.169 4.819 4.640 0.017 0.000 0.230 90 D C 0.017 176.562 176.300 0.410 0.000 1.215 90 D CA 0.334 54.512 54.000 0.296 0.000 0.947 90 D CB 0.103 41.049 40.800 0.242 0.000 1.048 90 D HN 0.471 nan 8.370 nan 0.000 0.512 91 L N 2.839 124.289 121.223 0.379 0.000 2.928 91 L HA 0.064 4.414 4.340 0.017 0.000 0.246 91 L C 1.970 179.049 176.870 0.347 0.000 1.239 91 L CA -0.153 54.976 54.840 0.483 0.000 1.035 91 L CB -0.091 42.186 42.059 0.363 0.000 1.360 91 L HN 0.299 nan 8.230 nan 0.000 0.529 92 S N -1.736 114.104 115.700 0.233 0.000 2.447 92 S HA -0.133 4.347 4.470 0.017 0.000 0.233 92 S C 1.210 175.680 174.600 -0.217 0.000 1.006 92 S CA 0.779 58.989 58.200 0.018 0.000 0.957 92 S CB -0.252 62.947 63.200 -0.003 0.000 0.773 92 S HN 0.485 nan 8.310 nan 0.000 0.507 93 H N -0.532 118.581 119.070 0.071 0.000 2.505 93 H HA 0.367 4.944 4.556 0.036 0.000 0.260 93 H C -1.439 173.720 175.328 -0.282 0.000 1.168 93 H CA -0.404 55.582 56.048 -0.103 0.000 0.945 93 H CB -0.123 29.544 29.762 -0.159 0.000 1.800 93 H HN 0.452 nan 8.280 nan 0.000 0.586 94 W N 1.836 123.215 121.300 0.131 0.000 3.032 94 W HA 0.320 4.984 4.660 0.006 0.000 0.335 94 W C -0.347 176.183 176.519 0.018 0.000 1.154 94 W CA -0.985 56.422 57.345 0.102 0.000 1.204 94 W CB 1.566 31.100 29.460 0.125 0.000 1.416 94 W HN -0.019 nan 8.180 nan 0.000 0.521 95 K N 1.100 121.641 120.400 0.235 0.000 2.238 95 K HA 0.892 5.222 4.320 0.017 0.000 0.239 95 K C -1.585 175.031 176.600 0.026 0.000 0.987 95 K CA -1.012 55.315 56.287 0.066 0.000 0.857 95 K CB 2.212 34.700 32.500 -0.021 0.000 1.154 95 K HN 0.453 nan 8.250 nan 0.000 0.439 96 L N 1.338 122.486 121.223 -0.124 0.000 2.313 96 L HA 0.303 4.653 4.340 0.017 0.000 0.283 96 L C -1.146 175.612 176.870 -0.187 0.000 1.013 96 L CA -0.054 54.663 54.840 -0.205 0.000 0.816 96 L CB 1.685 43.455 42.059 -0.483 0.000 1.236 96 L HN 0.691 nan 8.230 nan 0.000 0.419 97 Q N 5.248 124.973 119.800 -0.124 0.000 2.271 97 Q HA 0.602 4.952 4.340 0.017 0.000 0.258 97 Q C -1.207 174.722 176.000 -0.118 0.000 0.936 97 Q CA -0.494 55.235 55.803 -0.123 0.000 0.909 97 Q CB 2.258 30.933 28.738 -0.106 0.000 1.253 97 Q HN 0.629 nan 8.270 nan 0.000 0.440 98 L N 3.580 124.710 121.223 -0.155 0.000 2.313 98 L HA 0.505 4.855 4.340 0.017 0.000 0.268 98 L C -1.858 174.856 176.870 -0.260 0.000 1.010 98 L CA -2.011 52.691 54.840 -0.229 0.000 0.814 98 L CB 1.833 43.722 42.059 -0.284 0.000 1.304 98 L HN 0.523 nan 8.230 nan 0.000 0.441 99 P HA 0.095 nan 4.420 nan 0.000 0.266 99 P C -0.951 176.175 177.300 -0.290 0.000 1.561 99 P CA -0.259 62.669 63.100 -0.286 0.000 1.089 99 P CB -0.105 31.459 31.700 -0.226 0.000 1.534 100 D N 0.012 120.199 120.400 -0.355 0.000 2.393 100 D HA 0.066 4.717 4.640 0.017 0.000 0.246 100 D C 1.405 177.698 176.300 -0.013 0.000 1.275 100 D CA -0.459 53.493 54.000 -0.079 0.000 0.979 100 D CB 0.286 41.102 40.800 0.028 0.000 1.101 100 D HN -0.068 nan 8.370 nan 0.000 0.505 101 A N 0.304 123.153 122.820 0.048 0.000 1.978 101 A HA -0.223 4.107 4.320 0.017 0.000 0.220 101 A C 1.486 179.076 177.584 0.011 0.000 1.170 101 A CA 1.336 53.394 52.037 0.035 0.000 0.636 101 A CB -0.615 18.417 19.000 0.053 0.000 0.810 101 A HN 0.547 nan 8.150 nan 0.000 0.448 102 N N -0.219 118.484 118.700 0.006 0.000 2.268 102 N HA 0.062 4.812 4.740 0.017 0.000 0.204 102 N C 0.171 175.662 175.510 -0.032 0.000 1.124 102 N CA 1.056 54.101 53.050 -0.008 0.000 0.838 102 N CB -0.192 38.295 38.487 0.000 0.000 0.994 102 N HN 0.569 nan 8.380 nan 0.000 0.489 103 T N -2.228 112.296 114.554 -0.050 0.000 3.549 103 T HA -0.224 4.136 4.350 0.017 0.000 0.398 103 T C 0.098 174.746 174.700 -0.086 0.000 0.766 103 T CA 0.460 62.514 62.100 -0.078 0.000 2.007 103 T CB -2.731 66.099 68.868 -0.063 0.000 1.727 103 T HN 0.149 nan 8.240 nan 0.000 0.693 104 T N 2.532 117.031 114.554 -0.091 0.000 2.926 104 T HA 0.327 4.687 4.350 0.017 0.000 0.307 104 T C 0.506 175.126 174.700 -0.133 0.000 1.059 104 T CA -0.256 61.787 62.100 -0.094 0.000 1.122 104 T CB 0.705 69.529 68.868 -0.074 0.000 0.972 104 T HN 0.640 nan 8.240 nan 0.000 0.545 105 E N 1.978 122.097 120.200 -0.135 0.000 2.165 105 E HA 0.306 4.667 4.350 0.017 0.000 0.266 105 E C -0.554 175.931 176.600 -0.192 0.000 0.889 105 E CA -0.728 55.576 56.400 -0.160 0.000 0.756 105 E CB 1.225 30.848 29.700 -0.128 0.000 1.131 105 E HN 0.354 nan 8.360 nan 0.000 0.411 106 I N 3.165 123.567 120.570 -0.281 0.000 2.352 106 I HA 0.044 4.224 4.170 0.017 0.000 0.290 106 I C 1.107 177.101 176.117 -0.204 0.000 1.036 106 I CA -0.201 60.896 61.300 -0.338 0.000 1.336 106 I CB 0.471 38.054 38.000 -0.694 0.000 1.407 106 I HN 0.462 nan 8.210 nan 0.000 0.497 107 S N 4.026 119.648 115.700 -0.130 0.000 2.589 107 S HA 0.024 4.504 4.470 0.017 0.000 0.265 107 S C 1.465 176.042 174.600 -0.039 0.000 1.342 107 S CA 0.124 58.281 58.200 -0.073 0.000 1.005 107 S CB 1.074 64.243 63.200 -0.053 0.000 0.909 107 S HN 0.687 nan 8.310 nan 0.000 0.555 108 S N 1.864 117.557 115.700 -0.011 0.000 2.370 108 S HA -0.166 4.314 4.470 0.017 0.000 0.226 108 S C 2.116 176.731 174.600 0.025 0.000 1.033 108 S CA 1.551 59.764 58.200 0.023 0.000 1.011 108 S CB -1.351 61.843 63.200 -0.010 0.000 0.852 108 S HN 1.070 nan 8.310 nan 0.000 0.457 109 A N 2.220 125.042 122.820 0.003 0.000 1.883 109 A HA -0.149 4.181 4.320 0.017 0.000 0.217 109 A C 2.133 179.742 177.584 0.041 0.000 1.186 109 A CA 1.850 53.897 52.037 0.016 0.000 0.624 109 A CB -0.969 18.033 19.000 0.004 0.000 0.822 109 A HN 0.700 nan 8.150 nan 0.000 0.444 110 N N -0.115 118.603 118.700 0.031 0.000 2.244 110 N HA -0.047 4.703 4.740 0.017 0.000 0.183 110 N C 1.727 177.312 175.510 0.125 0.000 1.016 110 N CA 1.137 54.225 53.050 0.063 0.000 0.866 110 N CB -0.326 38.176 38.487 0.025 0.000 0.980 110 N HN 0.502 nan 8.380 nan 0.000 0.430 111 L N 0.463 121.747 121.223 0.101 0.000 2.042 111 L HA -0.121 4.229 4.340 0.017 0.000 0.210 111 L C 2.507 179.495 176.870 0.197 0.000 1.076 111 L CA 1.456 56.407 54.840 0.185 0.000 0.749 111 L CB -0.863 41.286 42.059 0.150 0.000 0.893 111 L HN 0.194 nan 8.230 nan 0.000 0.432 112 G N -0.242 108.642 108.800 0.140 0.000 2.422 112 G HA2 -0.159 3.811 3.960 0.017 0.000 0.218 112 G HA3 -0.159 3.811 3.960 0.017 0.000 0.218 112 G C 1.578 176.544 174.900 0.109 0.000 1.140 112 G CA 0.272 45.445 45.100 0.122 0.000 0.775 112 G HN 0.256 nan 8.290 nan 0.000 0.545 113 L N -0.016 121.271 121.223 0.107 0.000 2.465 113 L HA 0.207 4.557 4.340 0.017 0.000 0.224 113 L C 1.892 178.828 176.870 0.110 0.000 1.145 113 L CA 0.684 55.581 54.840 0.096 0.000 0.834 113 L CB -0.011 42.100 42.059 0.087 0.000 0.944 113 L HN 0.409 nan 8.230 nan 0.000 0.451 114 G N -1.247 107.644 108.800 0.151 0.000 2.155 114 G HA2 -0.299 3.671 3.960 0.017 0.000 0.135 114 G HA3 -0.299 3.671 3.960 0.017 0.000 0.135 114 G C -0.008 174.991 174.900 0.165 0.000 1.023 114 G CA -0.549 44.636 45.100 0.143 0.000 0.688 114 G HN 0.214 nan 8.290 nan 0.000 0.499 115 Y N 1.505 121.887 120.300 0.136 0.000 2.810 115 Y HA 0.415 4.971 4.550 0.010 0.000 0.332 115 Y C 0.564 176.615 175.900 0.251 0.000 1.243 115 Y CA 1.731 59.927 58.100 0.159 0.000 1.537 115 Y CB 0.769 39.306 38.460 0.127 0.000 1.265 115 Y HN 0.353 nan 8.280 nan 0.000 0.572 116 T N 4.749 118.879 114.554 -0.707 0.000 2.889 116 T HA 0.651 5.011 4.350 0.017 0.000 0.315 116 T C -1.248 173.105 174.700 -0.578 0.000 1.291 116 T CA -0.013 61.797 62.100 -0.484 0.000 1.028 116 T CB 0.688 69.463 68.868 -0.155 0.000 1.235 116 T HN 1.013 nan 8.240 nan 0.000 0.491 117 S N 2.262 117.818 115.700 -0.240 0.000 2.724 117 S HA 0.294 4.774 4.470 0.017 0.000 0.278 117 S C 1.032 175.627 174.600 -0.008 0.000 1.190 117 S CA -0.132 58.003 58.200 -0.108 0.000 0.860 117 S CB 0.961 64.191 63.200 0.050 0.000 1.206 117 S HN 0.940 nan 8.310 nan 0.000 0.507 118 Q N 0.001 119.703 119.800 -0.163 0.000 2.234 118 Q HA -0.145 4.205 4.340 0.017 0.000 0.206 118 Q C 1.039 177.114 176.000 0.124 0.000 0.980 118 Q CA 1.797 57.450 55.803 -0.250 0.000 0.869 118 Q CB -0.876 27.563 28.738 -0.498 0.000 0.912 118 Q HN 0.826 nan 8.270 nan 0.000 0.436 119 Y N -0.880 119.716 120.300 0.494 0.000 2.517 119 Y HA 0.206 4.765 4.550 0.014 0.000 0.281 119 Y C 0.090 176.315 175.900 0.541 0.000 1.125 119 Y CA -0.254 58.204 58.100 0.598 0.000 1.283 119 Y CB 0.595 39.340 38.460 0.474 0.000 1.042 119 Y HN 0.141 nan 8.280 nan 0.000 0.547 120 F N 1.049 121.213 119.950 0.357 0.000 3.055 120 F HA 0.360 4.895 4.527 0.014 0.000 0.358 120 F C -1.547 174.254 175.800 0.002 0.000 1.262 120 F CA -1.642 56.377 58.000 0.033 0.000 1.172 120 F CB 0.372 39.480 39.000 0.180 0.000 1.503 120 F HN -0.035 nan 8.300 nan 0.000 0.621 121 Y N 1.102 121.077 120.300 -0.542 0.000 2.656 121 Y HA 0.706 5.265 4.550 0.015 0.000 0.334 121 Y C -1.273 174.358 175.900 -0.448 0.000 1.179 121 Y CA -1.460 56.385 58.100 -0.425 0.000 1.050 121 Y CB 0.997 39.317 38.460 -0.234 0.000 1.308 121 Y HN 0.234 nan 8.280 nan 0.000 0.456 122 T N 2.840 117.317 114.554 -0.129 0.000 2.743 122 T HA 0.177 4.537 4.350 0.017 0.000 0.293 122 T C -0.614 174.122 174.700 0.061 0.000 0.945 122 T CA -0.159 61.873 62.100 -0.114 0.000 1.030 122 T CB 0.542 69.373 68.868 -0.062 0.000 0.912 122 T HN 0.611 nan 8.240 nan 0.000 0.483 123 D N 1.329 121.735 120.400 0.009 0.000 2.433 123 D HA 0.147 4.798 4.640 0.017 0.000 0.255 123 D C 1.741 178.072 176.300 0.052 0.000 1.226 123 D CA -0.284 53.773 54.000 0.095 0.000 1.015 123 D CB 1.115 41.955 40.800 0.067 0.000 1.091 123 D HN 0.540 nan 8.370 nan 0.000 0.527 124 T N -1.928 112.655 114.554 0.050 0.000 2.929 124 T HA -0.194 4.167 4.350 0.017 0.000 0.271 124 T C 0.907 175.632 174.700 0.042 0.000 1.085 124 T CA 1.295 63.414 62.100 0.032 0.000 1.125 124 T CB -0.179 68.701 68.868 0.020 0.000 0.874 124 T HN 0.439 nan 8.240 nan 0.000 0.494 125 D N 0.644 121.086 120.400 0.071 0.000 2.340 125 D HA 0.251 4.901 4.640 0.017 0.000 0.220 125 D C 1.668 178.051 176.300 0.138 0.000 1.039 125 D CA 0.523 54.587 54.000 0.106 0.000 0.866 125 D CB -0.685 40.215 40.800 0.168 0.000 0.913 125 D HN 0.590 nan 8.370 nan 0.000 0.523 126 G N -0.310 108.545 108.800 0.092 0.000 2.195 126 G HA2 -0.200 3.770 3.960 0.017 0.000 0.246 126 G HA3 -0.200 3.770 3.960 0.017 0.000 0.246 126 G C 0.566 175.531 174.900 0.108 0.000 0.984 126 G CA 0.133 45.285 45.100 0.087 0.000 0.633 126 G HN 0.838 nan 8.290 nan 0.000 0.525 127 A N 0.587 123.435 122.820 0.046 0.000 2.498 127 A HA 0.608 4.938 4.320 0.017 0.000 0.239 127 A C 0.734 178.152 177.584 -0.278 0.000 1.068 127 A CA 0.931 52.860 52.037 -0.180 0.000 0.766 127 A CB 0.217 18.888 19.000 -0.548 0.000 1.003 127 A HN 1.424 nan 8.150 nan 0.000 0.497 128 M N 3.252 122.606 119.600 -0.408 0.000 2.251 128 M HA 0.230 4.720 4.480 0.017 0.000 0.346 128 M C -0.728 175.067 176.300 -0.841 0.000 1.499 128 M CA 0.681 55.523 55.300 -0.763 0.000 1.128 128 M CB -0.178 31.780 32.600 -1.069 0.000 1.809 128 M HN 0.626 nan 8.290 nan 0.000 0.464 129 T N 6.162 120.100 114.554 -1.028 0.000 2.807 129 T HA 0.574 4.934 4.350 0.017 0.000 0.279 129 T C -1.138 173.025 174.700 -0.895 0.000 0.993 129 T CA -0.255 61.325 62.100 -0.868 0.000 0.970 129 T CB 0.615 68.854 68.868 -1.049 0.000 0.950 129 T HN 0.470 nan 8.240 nan 0.000 0.441 130 F N 2.101 121.922 119.950 -0.215 0.000 2.449 130 F HA 0.567 5.103 4.527 0.015 0.000 0.342 130 F C -0.475 175.434 175.800 0.181 0.000 1.127 130 F CA -1.055 56.981 58.000 0.060 0.000 0.975 130 F CB 1.363 40.403 39.000 0.066 0.000 1.146 130 F HN 0.588 nan 8.300 nan 0.000 0.444 131 W N 4.269 125.751 121.300 0.304 0.000 2.587 131 W HA 0.800 5.468 4.660 0.014 0.000 0.324 131 W C -1.640 175.094 176.519 0.359 0.000 1.040 131 W CA -1.002 56.520 57.345 0.295 0.000 1.222 131 W CB 1.732 31.378 29.460 0.310 0.000 1.381 131 W HN 0.633 nan 8.180 nan 0.000 0.483 132 A N 7.958 130.422 122.820 -0.594 0.000 2.408 132 A HA 0.677 5.008 4.320 0.017 0.000 0.295 132 A C -2.929 174.132 177.584 -0.871 0.000 1.040 132 A CA -1.469 50.208 52.037 -0.601 0.000 0.707 132 A CB 1.859 20.751 19.000 -0.180 0.000 1.235 132 A HN 0.380 nan 8.150 nan 0.000 0.418 133 P HA 0.224 nan 4.420 nan 0.000 0.282 133 P C 0.954 178.151 177.300 -0.172 0.000 1.249 133 P CA -0.048 62.785 63.100 -0.445 0.000 0.806 133 P CB 1.266 32.810 31.700 -0.261 0.000 0.984 134 T N -2.143 112.364 114.554 -0.078 0.000 2.977 134 T HA -0.115 4.246 4.350 0.017 0.000 0.271 134 T C 1.252 175.964 174.700 0.020 0.000 1.105 134 T CA 1.781 63.873 62.100 -0.012 0.000 1.116 134 T CB -1.504 67.370 68.868 0.011 0.000 0.878 134 T HN 0.507 nan 8.240 nan 0.000 0.509 135 T N -1.082 113.485 114.554 0.021 0.000 3.129 135 T HA 0.401 4.761 4.350 0.017 0.000 0.251 135 T C 1.199 175.922 174.700 0.039 0.000 1.117 135 T CA -0.147 61.978 62.100 0.042 0.000 1.034 135 T CB -0.354 68.552 68.868 0.063 0.000 0.968 135 T HN 0.519 nan 8.240 nan 0.000 0.526 136 G N 0.522 109.332 108.800 0.016 0.000 2.651 136 G HA2 0.491 4.461 3.960 0.017 0.000 0.260 136 G HA3 0.491 4.461 3.960 0.017 0.000 0.260 136 G C 0.443 175.350 174.900 0.012 0.000 1.216 136 G CA -0.451 44.655 45.100 0.010 0.000 0.913 136 G HN 0.500 nan 8.290 nan 0.000 0.535 137 G N -0.879 107.919 108.800 -0.004 0.000 2.544 137 G HA2 0.487 4.458 3.960 0.017 0.000 0.242 137 G HA3 0.487 4.458 3.960 0.017 0.000 0.242 137 G C 0.242 175.140 174.900 -0.003 0.000 1.247 137 G CA 0.615 45.711 45.100 -0.006 0.000 0.840 137 G HN 1.018 nan 8.290 nan 0.000 0.578 138 T N -1.786 112.769 114.554 0.002 0.000 2.876 138 T HA 0.696 5.056 4.350 0.017 0.000 0.289 138 T C 0.153 174.847 174.700 -0.009 0.000 1.014 138 T CA -0.348 61.759 62.100 0.012 0.000 0.986 138 T CB 1.820 70.696 68.868 0.013 0.000 1.021 138 T HN 0.862 nan 8.240 nan 0.000 0.458 139 T N -0.669 113.877 114.554 -0.014 0.000 2.936 139 T HA 0.665 5.025 4.350 0.017 0.000 0.282 139 T C 1.777 176.461 174.700 -0.026 0.000 1.003 139 T CA -0.363 61.718 62.100 -0.031 0.000 1.005 139 T CB 1.042 69.879 68.868 -0.052 0.000 1.097 139 T HN 0.934 nan 8.240 nan 0.000 0.532 140 A N 0.701 123.502 122.820 -0.031 0.000 2.024 140 A HA -0.117 4.213 4.320 0.017 0.000 0.220 140 A C 2.149 179.722 177.584 -0.019 0.000 1.164 140 A CA 1.940 53.962 52.037 -0.026 0.000 0.643 140 A CB -1.285 17.698 19.000 -0.028 0.000 0.806 140 A HN 0.985 nan 8.150 nan 0.000 0.451 141 N N -0.720 117.964 118.700 -0.028 0.000 2.373 141 N HA -0.021 4.729 4.740 0.017 0.000 0.181 141 N C -0.462 175.051 175.510 0.006 0.000 1.082 141 N CA 0.629 53.667 53.050 -0.020 0.000 0.885 141 N CB 0.172 38.616 38.487 -0.073 0.000 0.977 141 N HN 0.426 nan 8.380 nan 0.000 0.462 142 S N -0.720 114.985 115.700 0.008 0.000 2.594 142 S HA 0.310 4.790 4.470 0.017 0.000 0.296 142 S C 0.282 174.944 174.600 0.102 0.000 1.124 142 S CA -0.857 57.388 58.200 0.075 0.000 1.011 142 S CB 1.799 64.990 63.200 -0.015 0.000 1.016 142 S HN 0.021 nan 8.310 nan 0.000 0.485 143 S N 1.195 116.968 115.700 0.122 0.000 2.447 143 S HA 0.120 4.600 4.470 0.017 0.000 0.233 143 S C -0.409 173.920 174.600 -0.451 0.000 1.006 143 S CA 0.898 58.956 58.200 -0.236 0.000 0.957 143 S CB -0.399 62.527 63.200 -0.456 0.000 0.773 143 S HN 0.788 nan 8.310 nan 0.000 0.507 144 Y N -0.347 120.077 120.300 0.206 0.000 2.609 144 Y HA 0.461 5.020 4.550 0.016 0.000 0.342 144 Y C -2.838 173.181 175.900 0.200 0.000 1.058 144 Y CA -2.867 55.300 58.100 0.111 0.000 1.055 144 Y CB 0.853 39.252 38.460 -0.101 0.000 1.292 144 Y HN -0.177 nan 8.280 nan 0.000 0.476 145 P HA 0.274 nan 4.420 nan 0.000 0.272 145 P C -1.195 176.233 177.300 0.213 0.000 1.230 145 P CA -0.388 62.804 63.100 0.154 0.000 0.788 145 P CB 0.562 32.290 31.700 0.047 0.000 0.949 146 R N -0.801 119.766 120.500 0.112 0.000 2.668 146 R HA 0.718 5.068 4.340 0.017 0.000 0.272 146 R C -1.538 174.774 176.300 0.019 0.000 1.019 146 R CA -0.807 55.360 56.100 0.112 0.000 0.894 146 R CB 1.180 31.535 30.300 0.091 0.000 1.228 146 R HN 0.272 nan 8.270 nan 0.000 0.460 147 S N 1.045 116.788 115.700 0.071 0.000 2.667 147 S HA 0.304 4.784 4.470 0.017 0.000 0.304 147 S C -1.198 173.491 174.600 0.149 0.000 1.135 147 S CA -0.445 57.851 58.200 0.160 0.000 1.125 147 S CB 0.592 63.999 63.200 0.346 0.000 0.996 147 S HN 0.641 nan 8.310 nan 0.000 0.474 148 E N 4.437 124.664 120.200 0.045 0.000 2.335 148 E HA 0.361 4.721 4.350 0.017 0.000 0.280 148 E C -1.317 175.258 176.600 -0.042 0.000 0.918 148 E CA -0.659 55.674 56.400 -0.111 0.000 0.765 148 E CB 1.169 30.803 29.700 -0.110 0.000 1.218 148 E HN 0.595 nan 8.360 nan 0.000 0.425 149 L N 3.121 124.299 121.223 -0.076 0.000 2.397 149 L HA 0.447 4.798 4.340 0.017 0.000 0.271 149 L C 0.417 177.442 176.870 0.258 0.000 1.148 149 L CA -0.376 54.481 54.840 0.028 0.000 0.825 149 L CB 0.583 42.471 42.059 -0.284 0.000 1.117 149 L HN 0.293 nan 8.230 nan 0.000 0.456 150 R N 3.619 124.364 120.500 0.409 0.000 2.476 150 R HA 0.209 4.559 4.340 0.017 0.000 0.305 150 R C -0.689 175.873 176.300 0.437 0.000 0.965 150 R CA -0.593 55.734 56.100 0.378 0.000 0.867 150 R CB 1.472 31.798 30.300 0.043 0.000 1.176 150 R HN 0.717 nan 8.270 nan 0.000 0.447 151 E N 4.549 124.988 120.200 0.397 0.000 2.415 151 E HA -0.002 4.358 4.350 0.017 0.000 0.263 151 E C -0.585 175.988 176.600 -0.044 0.000 0.995 151 E CA 0.302 56.646 56.400 -0.093 0.000 0.915 151 E CB 0.566 30.248 29.700 -0.030 0.000 0.951 151 E HN 0.357 nan 8.360 nan 0.000 0.449 152 M N 6.789 126.343 119.600 -0.076 0.000 2.065 152 M HA 0.132 4.622 4.480 0.017 0.000 0.308 152 M C 0.724 177.092 176.300 0.114 0.000 0.939 152 M CA -0.291 55.007 55.300 -0.004 0.000 0.890 152 M CB 0.871 33.467 32.600 -0.008 0.000 1.383 152 M HN 0.715 nan 8.290 nan 0.000 0.381 153 L N 0.618 121.895 121.223 0.089 0.000 2.051 153 L HA -0.184 4.166 4.340 0.017 0.000 0.214 153 L C 0.915 177.905 176.870 0.201 0.000 1.076 153 L CA 1.533 56.433 54.840 0.099 0.000 0.758 153 L CB -0.199 41.875 42.059 0.026 0.000 0.890 153 L HN 0.600 nan 8.230 nan 0.000 0.433 154 D N -1.129 119.337 120.400 0.109 0.000 2.453 154 D HA 0.182 4.832 4.640 0.017 0.000 0.238 154 D C -1.959 174.354 176.300 0.022 0.000 1.088 154 D CA -2.338 51.707 54.000 0.075 0.000 0.854 154 D CB 1.780 42.596 40.800 0.026 0.000 1.076 154 D HN -0.177 nan 8.370 nan 0.000 0.533 155 P HA -0.035 nan 4.420 nan 0.000 0.226 155 P C 0.512 177.782 177.300 -0.049 0.000 1.146 155 P CA 0.798 63.854 63.100 -0.073 0.000 0.773 155 P CB 0.430 32.040 31.700 -0.150 0.000 0.772 156 S N -2.462 113.217 115.700 -0.035 0.000 2.540 156 S HA 0.106 4.586 4.470 0.017 0.000 0.222 156 S C 0.525 175.102 174.600 -0.038 0.000 1.008 156 S CA -0.255 57.925 58.200 -0.034 0.000 0.939 156 S CB -0.198 62.986 63.200 -0.025 0.000 0.865 156 S HN 0.174 nan 8.310 nan 0.000 0.499 157 N N 1.099 119.776 118.700 -0.039 0.000 2.581 157 N HA 0.126 4.876 4.740 0.017 0.000 0.279 157 N C 0.564 176.037 175.510 -0.063 0.000 1.124 157 N CA 0.011 53.034 53.050 -0.046 0.000 0.833 157 N CB 1.011 39.478 38.487 -0.032 0.000 1.338 157 N HN 0.080 nan 8.380 nan 0.000 0.533 158 S N 2.391 118.037 115.700 -0.090 0.000 2.547 158 S HA -0.051 4.429 4.470 0.017 0.000 0.235 158 S C 1.065 175.585 174.600 -0.133 0.000 0.980 158 S CA 0.605 58.723 58.200 -0.137 0.000 0.941 158 S CB -0.055 63.041 63.200 -0.175 0.000 0.763 158 S HN 0.555 nan 8.310 nan 0.000 0.532 159 K N 0.812 121.158 120.400 -0.090 0.000 2.444 159 K HA 0.211 4.541 4.320 0.017 0.000 0.193 159 K C -0.526 176.037 176.600 -0.062 0.000 1.024 159 K CA 0.035 56.277 56.287 -0.075 0.000 1.077 159 K CB 0.358 32.823 32.500 -0.058 0.000 0.833 159 K HN 0.259 nan 8.250 nan 0.000 0.517 160 V N 2.577 122.458 119.914 -0.055 0.000 2.334 160 V HA 0.168 4.299 4.120 0.017 0.000 0.267 160 V C -0.573 175.501 176.094 -0.035 0.000 1.040 160 V CA -0.651 61.628 62.300 -0.035 0.000 0.866 160 V CB 0.648 32.462 31.823 -0.016 0.000 1.019 160 V HN 0.265 nan 8.190 nan 0.000 0.468 161 N N 3.528 122.201 118.700 -0.045 0.000 2.697 161 N HA 0.631 5.382 4.740 0.017 0.000 0.272 161 N C -1.061 174.411 175.510 -0.063 0.000 1.381 161 N CA -0.927 52.075 53.050 -0.079 0.000 0.797 161 N CB 1.829 40.232 38.487 -0.139 0.000 1.523 161 N HN 0.681 nan 8.380 nan 0.000 0.518 162 W N -0.285 120.929 121.300 -0.144 0.000 2.497 162 W HA 0.819 5.487 4.660 0.013 0.000 0.359 162 W C -0.122 176.335 176.519 -0.103 0.000 1.131 162 W CA -1.053 56.155 57.345 -0.230 0.000 1.280 162 W CB 0.002 29.155 29.460 -0.512 0.000 1.319 162 W HN 0.492 nan 8.180 nan 0.000 0.626 163 G N 0.154 109.070 108.800 0.194 0.000 2.552 163 G HA2 0.316 4.287 3.960 0.017 0.000 0.318 163 G HA3 0.316 4.287 3.960 0.017 0.000 0.318 163 G C 0.330 175.457 174.900 0.379 0.000 1.240 163 G CA -0.720 44.534 45.100 0.256 0.000 1.002 163 G HN 0.839 nan 8.290 nan 0.000 0.493 164 W N -0.706 120.828 121.300 0.391 0.000 2.425 164 W HA 0.070 4.740 4.660 0.017 0.000 0.277 164 W C 0.163 176.858 176.519 0.293 0.000 1.231 164 W CA -0.066 57.479 57.345 0.334 0.000 1.248 164 W CB -0.388 29.244 29.460 0.287 0.000 1.117 164 W HN 0.344 nan 8.180 nan 0.000 0.568 165 Q N 0.951 120.319 119.800 -0.720 0.000 2.293 165 Q HA 0.452 4.802 4.340 0.017 0.000 0.251 165 Q C 0.700 176.632 176.000 -0.113 0.000 0.930 165 Q CA 0.904 56.265 55.803 -0.737 0.000 0.893 165 Q CB 1.317 29.484 28.738 -0.951 0.000 1.215 165 Q HN 0.261 nan 8.270 nan 0.000 0.425 166 G N 1.075 109.776 108.800 -0.164 0.000 2.587 166 G HA2 -0.192 3.778 3.960 0.017 0.000 0.212 166 G HA3 -0.192 3.778 3.960 0.017 0.000 0.212 166 G C -0.876 173.822 174.900 -0.336 0.000 1.327 166 G CA -0.606 44.359 45.100 -0.225 0.000 0.898 166 G HN 0.566 nan 8.290 nan 0.000 0.551 167 T N 0.744 114.918 114.554 -0.634 0.000 2.841 167 T HA 0.692 5.052 4.350 0.017 0.000 0.285 167 T C -0.963 173.248 174.700 -0.815 0.000 0.991 167 T CA -0.353 61.430 62.100 -0.530 0.000 0.966 167 T CB 1.418 70.067 68.868 -0.365 0.000 0.962 167 T HN 0.752 nan 8.240 nan 0.000 0.438 168 H N 0.829 119.786 119.070 -0.189 0.000 2.924 168 H HA 0.546 5.111 4.556 0.016 0.000 0.333 168 H C -0.609 174.622 175.328 -0.161 0.000 0.979 168 H CA -0.610 55.198 56.048 -0.400 0.000 1.326 168 H CB 1.429 30.638 29.762 -0.922 0.000 1.600 168 H HN 0.468 nan 8.280 nan 0.000 0.520 169 T N 3.613 118.065 114.554 -0.171 0.000 2.879 169 T HA 0.362 4.722 4.350 0.017 0.000 0.290 169 T C -0.507 173.924 174.700 -0.449 0.000 0.993 169 T CA -0.746 61.257 62.100 -0.162 0.000 0.975 169 T CB 1.339 70.096 68.868 -0.184 0.000 0.981 169 T HN 0.482 nan 8.240 nan 0.000 0.439 170 M N 3.582 122.797 119.600 -0.641 0.000 2.243 170 M HA 0.546 5.036 4.480 0.017 0.000 0.324 170 M C -1.409 174.718 176.300 -0.290 0.000 1.031 170 M CA -0.511 54.373 55.300 -0.694 0.000 0.949 170 M CB 0.993 32.864 32.600 -1.215 0.000 1.615 170 M HN 0.390 nan 8.290 nan 0.000 0.430 171 K N 5.655 125.956 120.400 -0.164 0.000 2.324 171 K HA 0.754 5.084 4.320 0.017 0.000 0.253 171 K C -1.531 175.064 176.600 -0.009 0.000 0.932 171 K CA -0.833 55.412 56.287 -0.070 0.000 0.799 171 K CB 2.113 34.581 32.500 -0.054 0.000 1.154 171 K HN 0.650 nan 8.250 nan 0.000 0.425 172 L N -1.353 119.883 121.223 0.022 0.000 2.479 172 L HA 0.706 5.057 4.340 0.017 0.000 0.255 172 L C -0.769 176.164 176.870 0.105 0.000 1.026 172 L CA -0.661 54.218 54.840 0.065 0.000 0.842 172 L CB 2.014 44.100 42.059 0.045 0.000 1.444 172 L HN 0.613 nan 8.230 nan 0.000 0.409 173 S N -0.920 114.858 115.700 0.130 0.000 2.548 173 S HA 1.054 5.534 4.470 0.017 0.000 0.286 173 S C -0.310 174.368 174.600 0.130 0.000 1.098 173 S CA -0.032 58.257 58.200 0.148 0.000 0.930 173 S CB 1.584 64.872 63.200 0.147 0.000 1.070 173 S HN 1.718 nan 8.310 nan 0.000 0.480 174 G N 0.858 109.644 108.800 -0.024 0.000 2.427 174 G HA2 0.685 4.656 3.960 0.017 0.000 0.306 174 G HA3 0.685 4.656 3.960 0.017 0.000 0.306 174 G C -2.140 172.275 174.900 -0.808 0.000 1.280 174 G CA -0.772 44.178 45.100 -0.250 0.000 0.837 174 G HN 1.107 nan 8.290 nan 0.000 0.482 175 K N -1.409 118.566 120.400 -0.709 0.000 2.575 175 K HA 0.698 5.029 4.320 0.017 0.000 0.279 175 K C -1.556 174.853 176.600 -0.319 0.000 0.969 175 K CA -0.841 55.025 56.287 -0.702 0.000 0.868 175 K CB 1.726 34.071 32.500 -0.259 0.000 1.457 175 K HN 0.432 nan 8.250 nan 0.000 0.426 176 T N 1.596 115.980 114.554 -0.284 0.000 2.771 176 T HA 0.215 4.575 4.350 0.017 0.000 0.281 176 T C 0.516 175.136 174.700 -0.132 0.000 0.982 176 T CA -0.559 61.365 62.100 -0.294 0.000 0.978 176 T CB 1.483 69.871 68.868 -0.800 0.000 0.930 176 T HN 0.559 nan 8.240 nan 0.000 0.447 177 V N 2.640 122.530 119.914 -0.039 0.000 3.085 177 V HA 0.390 4.520 4.120 0.017 0.000 0.245 177 V C 0.371 176.508 176.094 0.072 0.000 1.114 177 V CA 0.764 63.081 62.300 0.028 0.000 1.108 177 V CB 0.146 31.992 31.823 0.038 0.000 0.798 177 V HN 0.806 nan 8.190 nan 0.000 0.471 178 Q N 0.278 120.128 119.800 0.084 0.000 2.315 178 Q HA 0.572 4.922 4.340 0.017 0.000 0.273 178 Q C -1.904 174.161 176.000 0.108 0.000 1.053 178 Q CA -0.687 55.184 55.803 0.113 0.000 0.817 178 Q CB 2.351 31.177 28.738 0.147 0.000 1.326 178 Q HN 0.550 nan 8.270 nan 0.000 0.423 179 L N 4.360 125.651 121.223 0.113 0.000 2.334 179 L HA 0.695 5.045 4.340 0.017 0.000 0.270 179 L C -2.047 174.865 176.870 0.071 0.000 1.018 179 L CA -2.015 52.885 54.840 0.100 0.000 0.811 179 L CB 1.725 43.861 42.059 0.128 0.000 1.271 179 L HN 0.621 nan 8.230 nan 0.000 0.443 180 P HA 0.175 nan 4.420 nan 0.000 0.279 180 P C 0.118 177.433 177.300 0.024 0.000 1.282 180 P CA -0.445 62.667 63.100 0.020 0.000 0.788 180 P CB 0.865 32.551 31.700 -0.023 0.000 1.139 181 S N -0.012 115.701 115.700 0.022 0.000 2.383 181 S HA -0.155 4.325 4.470 0.017 0.000 0.229 181 S C 1.972 176.579 174.600 0.010 0.000 1.030 181 S CA 2.001 60.215 58.200 0.023 0.000 1.002 181 S CB -1.080 62.135 63.200 0.026 0.000 0.829 181 S HN 0.752 nan 8.310 nan 0.000 0.467 182 S N 0.891 116.586 115.700 -0.007 0.000 2.442 182 S HA 0.084 4.564 4.470 0.017 0.000 0.236 182 S C 1.673 176.261 174.600 -0.020 0.000 1.007 182 S CA 1.153 59.339 58.200 -0.023 0.000 0.965 182 S CB -0.775 62.388 63.200 -0.063 0.000 0.773 182 S HN 0.922 nan 8.310 nan 0.000 0.504 183 G N 0.663 109.461 108.800 -0.003 0.000 2.148 183 G HA2 -0.251 3.719 3.960 0.017 0.000 0.254 183 G HA3 -0.251 3.719 3.960 0.017 0.000 0.254 183 G C -0.156 174.757 174.900 0.021 0.000 0.981 183 G CA 0.504 45.616 45.100 0.020 0.000 0.670 183 G HN 0.679 nan 8.290 nan 0.000 0.528 184 K N -0.164 120.227 120.400 -0.014 0.000 2.422 184 K HA 0.765 5.095 4.320 0.017 0.000 0.251 184 K C 0.028 176.596 176.600 -0.055 0.000 0.933 184 K CA -0.776 55.497 56.287 -0.023 0.000 0.798 184 K CB 2.413 34.861 32.500 -0.085 0.000 1.238 184 K HN 0.550 nan 8.250 nan 0.000 0.428 185 I N -1.241 119.338 120.570 0.016 0.000 2.994 185 I HA 0.561 4.741 4.170 0.017 0.000 0.306 185 I C -1.127 174.989 176.117 -0.002 0.000 1.195 185 I CA -1.241 60.033 61.300 -0.042 0.000 1.001 185 I CB 1.866 39.866 38.000 0.000 0.000 1.244 185 I HN 0.482 nan 8.210 nan 0.000 0.437 186 I N 4.196 124.748 120.570 -0.030 0.000 2.339 186 I HA 0.262 4.442 4.170 0.017 0.000 0.290 186 I C 0.888 177.041 176.117 0.060 0.000 0.994 186 I CA -0.698 60.634 61.300 0.054 0.000 1.191 186 I CB 1.995 40.078 38.000 0.138 0.000 1.343 186 I HN 0.661 nan 8.210 nan 0.000 0.458 187 V N 2.765 122.692 119.914 0.021 0.000 3.661 187 V HA 0.639 4.769 4.120 0.017 0.000 0.271 187 V C 0.516 176.582 176.094 -0.047 0.000 1.315 187 V CA 0.247 62.522 62.300 -0.043 0.000 1.072 187 V CB 0.150 31.936 31.823 -0.062 0.000 0.830 187 V HN 0.699 nan 8.190 nan 0.000 0.443 188 A N -0.210 122.617 122.820 0.013 0.000 2.608 188 A HA 0.820 5.150 4.320 0.017 0.000 0.292 188 A C -1.268 176.383 177.584 0.112 0.000 1.066 188 A CA -0.669 51.400 52.037 0.054 0.000 0.676 188 A CB 1.717 20.745 19.000 0.048 0.000 1.277 188 A HN 0.370 nan 8.150 nan 0.000 0.413 189 Q N -0.032 119.875 119.800 0.179 0.000 2.511 189 Q HA 0.628 4.979 4.340 0.017 0.000 0.289 189 Q C -1.540 174.603 176.000 0.237 0.000 1.021 189 Q CA -0.678 55.224 55.803 0.165 0.000 0.785 189 Q CB 2.730 31.553 28.738 0.143 0.000 1.472 189 Q HN 0.658 nan 8.270 nan 0.000 0.411 190 I N 0.970 121.592 120.570 0.087 0.000 2.406 190 I HA 0.340 4.520 4.170 0.017 0.000 0.290 190 I C -0.846 175.149 176.117 -0.203 0.000 0.999 190 I CA -0.506 60.765 61.300 -0.048 0.000 1.124 190 I CB 1.391 39.305 38.000 -0.143 0.000 1.289 190 I HN 0.545 nan 8.210 nan 0.000 0.441 191 H N 3.709 122.475 119.070 -0.507 0.000 2.469 191 H HA 0.580 5.147 4.556 0.019 0.000 0.342 191 H C 0.235 175.192 175.328 -0.619 0.000 1.115 191 H CA -0.380 55.312 56.048 -0.593 0.000 1.204 191 H CB 1.701 30.966 29.762 -0.829 0.000 1.492 191 H HN 0.707 nan 8.280 nan 0.000 0.499 192 G N 3.591 112.252 108.800 -0.231 0.000 2.539 192 G HA2 0.416 4.386 3.960 0.017 0.000 0.258 192 G HA3 0.416 4.386 3.960 0.017 0.000 0.258 192 G C -0.930 173.925 174.900 -0.076 0.000 1.202 192 G CA -0.330 44.633 45.100 -0.228 0.000 0.851 192 G HN 0.684 nan 8.290 nan 0.000 0.556 193 I N 0.315 120.764 120.570 -0.201 0.000 2.908 193 I HA 0.328 4.508 4.170 0.017 0.000 0.300 193 I C -0.553 175.483 176.117 -0.134 0.000 1.385 193 I CA -1.215 60.054 61.300 -0.052 0.000 1.004 193 I CB 2.108 40.166 38.000 0.098 0.000 1.309 193 I HN 0.312 nan 8.210 nan 0.000 0.449 194 M N 3.942 123.493 119.600 -0.082 0.000 2.227 194 M HA 0.198 4.688 4.480 0.017 0.000 0.316 194 M C 0.887 177.141 176.300 -0.078 0.000 1.144 194 M CA -0.211 55.038 55.300 -0.086 0.000 1.121 194 M CB 0.377 32.938 32.600 -0.064 0.000 1.440 194 M HN 0.637 nan 8.290 nan 0.000 0.473 195 D N 0.653 121.013 120.400 -0.066 0.000 2.348 195 D HA -0.179 4.471 4.640 0.017 0.000 0.216 195 D C 0.614 176.887 176.300 -0.046 0.000 0.970 195 D CA 0.989 54.958 54.000 -0.053 0.000 0.889 195 D CB -0.362 40.416 40.800 -0.037 0.000 0.912 195 D HN 0.636 nan 8.370 nan 0.000 0.524 196 D N -0.774 119.599 120.400 -0.045 0.000 2.340 196 D HA 0.130 4.780 4.640 0.017 0.000 0.220 196 D C 1.699 177.971 176.300 -0.047 0.000 1.039 196 D CA 0.686 54.661 54.000 -0.041 0.000 0.866 196 D CB -0.105 40.672 40.800 -0.037 0.000 0.913 196 D HN 0.338 nan 8.370 nan 0.000 0.523 197 G N 0.230 108.998 108.800 -0.053 0.000 2.195 197 G HA2 -0.277 3.694 3.960 0.017 0.000 0.246 197 G HA3 -0.277 3.694 3.960 0.017 0.000 0.246 197 G C 0.544 175.413 174.900 -0.052 0.000 0.984 197 G CA 0.452 45.516 45.100 -0.060 0.000 0.633 197 G HN 0.788 nan 8.290 nan 0.000 0.525 198 T N -0.838 113.690 114.554 -0.044 0.000 2.899 198 T HA 0.439 4.799 4.350 0.017 0.000 0.295 198 T C 0.481 175.169 174.700 -0.020 0.000 1.033 198 T CA 0.120 62.199 62.100 -0.035 0.000 1.084 198 T CB 1.458 70.305 68.868 -0.035 0.000 0.979 198 T HN 0.444 nan 8.240 nan 0.000 0.532 199 N N 0.786 119.482 118.700 -0.007 0.000 2.395 199 N HA 0.327 5.077 4.740 0.017 0.000 0.246 199 N C -0.329 175.202 175.510 0.034 0.000 1.246 199 N CA -0.028 53.042 53.050 0.035 0.000 0.879 199 N CB 0.454 38.965 38.487 0.040 0.000 1.098 199 N HN 0.927 nan 8.380 nan 0.000 0.444 200 A N 3.456 126.325 122.820 0.082 0.000 2.483 200 A HA 0.697 5.027 4.320 0.017 0.000 0.286 200 A C -2.703 174.905 177.584 0.040 0.000 1.207 200 A CA -1.199 50.847 52.037 0.015 0.000 0.764 200 A CB 1.463 20.430 19.000 -0.056 0.000 1.341 200 A HN 0.521 nan 8.150 nan 0.000 0.428 201 P HA 0.321 nan 4.420 nan 0.000 0.272 201 P C -2.743 174.353 177.300 -0.340 0.000 1.240 201 P CA -1.144 61.902 63.100 -0.089 0.000 0.791 201 P CB -0.635 31.054 31.700 -0.019 0.000 0.978 202 P HA 0.140 nan 4.420 nan 0.000 0.271 202 P C 0.671 177.820 177.300 -0.252 0.000 1.218 202 P CA -0.026 62.672 63.100 -0.669 0.000 0.780 202 P CB 0.587 32.065 31.700 -0.371 0.000 0.901 203 L N 2.495 123.532 121.223 -0.309 0.000 2.265 203 L HA 0.181 4.531 4.340 0.017 0.000 0.195 203 L C 0.019 176.645 176.870 -0.407 0.000 1.083 203 L CA 1.010 55.568 54.840 -0.470 0.000 0.798 203 L CB 0.400 42.020 42.059 -0.731 0.000 0.989 203 L HN 0.041 nan 8.230 nan 0.000 0.472 204 V N 1.361 121.100 119.914 -0.290 0.000 2.495 204 V HA 0.343 4.473 4.120 0.017 0.000 0.298 204 V C -0.792 175.262 176.094 -0.066 0.000 1.031 204 V CA -0.699 61.499 62.300 -0.170 0.000 0.871 204 V CB 1.700 33.456 31.823 -0.111 0.000 0.988 204 V HN 0.194 nan 8.190 nan 0.000 0.432 205 K N 3.260 123.637 120.400 -0.039 0.000 2.413 205 K HA 0.746 5.077 4.320 0.017 0.000 0.257 205 K C -0.520 176.098 176.600 0.029 0.000 0.946 205 K CA -0.530 55.774 56.287 0.028 0.000 0.823 205 K CB 2.405 34.934 32.500 0.049 0.000 1.109 205 K HN 0.750 nan 8.250 nan 0.000 0.427 206 A N 3.220 126.069 122.820 0.048 0.000 2.506 206 A HA 0.299 4.629 4.320 0.017 0.000 0.320 206 A C -0.155 177.458 177.584 0.049 0.000 1.424 206 A CA -0.557 51.502 52.037 0.037 0.000 1.044 206 A CB -0.044 18.959 19.000 0.005 0.000 1.140 206 A HN 0.451 nan 8.150 nan 0.000 0.538 207 V N 3.798 123.747 119.914 0.058 0.000 2.334 207 V HA 0.212 4.343 4.120 0.017 0.000 0.267 207 V C -0.252 175.894 176.094 0.087 0.000 1.040 207 V CA -0.211 62.126 62.300 0.062 0.000 0.866 207 V CB 0.161 32.011 31.823 0.046 0.000 1.019 207 V HN 0.725 nan 8.190 nan 0.000 0.468 208 F N 5.250 125.176 119.950 -0.039 0.000 2.404 208 F HA 0.542 5.080 4.527 0.018 0.000 0.345 208 F C 0.336 176.136 175.800 -0.000 0.000 1.110 208 F CA 0.143 58.126 58.000 -0.029 0.000 1.130 208 F CB 0.835 39.806 39.000 -0.047 0.000 1.129 208 F HN 0.499 nan 8.300 nan 0.000 0.500 209 Q N 2.999 122.396 119.800 -0.672 0.000 2.484 209 Q HA 0.187 4.537 4.340 0.017 0.000 0.285 209 Q C -1.514 173.990 176.000 -0.826 0.000 1.097 209 Q CA -1.278 54.238 55.803 -0.478 0.000 0.802 209 Q CB 1.854 30.462 28.738 -0.217 0.000 1.444 209 Q HN 0.499 nan 8.270 nan 0.000 0.429 210 D N 0.009 120.212 120.400 -0.327 0.000 2.368 210 D HA 0.206 4.856 4.640 0.017 0.000 0.268 210 D C 0.705 176.902 176.300 -0.172 0.000 1.298 210 D CA 1.901 55.800 54.000 -0.168 0.000 0.938 210 D CB 0.004 40.818 40.800 0.024 0.000 1.101 210 D HN 0.749 nan 8.370 nan 0.000 0.509 211 G N 3.371 112.057 108.800 -0.190 0.000 2.278 211 G HA2 -0.205 3.765 3.960 0.017 0.000 0.210 211 G HA3 -0.205 3.765 3.960 0.017 0.000 0.210 211 G C 0.285 175.120 174.900 -0.108 0.000 1.000 211 G CA 0.091 45.133 45.100 -0.096 0.000 0.635 211 G HN 0.633 nan 8.290 nan 0.000 0.495 212 Q N -0.374 119.296 119.800 -0.216 0.000 2.320 212 Q HA 0.678 5.028 4.340 0.017 0.000 0.272 212 Q C -1.775 174.134 176.000 -0.152 0.000 1.023 212 Q CA -0.781 54.963 55.803 -0.098 0.000 0.855 212 Q CB 2.182 30.898 28.738 -0.036 0.000 1.367 212 Q HN 0.414 nan 8.270 nan 0.000 0.406 213 L N 2.829 124.072 121.223 0.034 0.000 2.307 213 L HA 0.560 4.910 4.340 0.017 0.000 0.284 213 L C -1.336 175.672 176.870 0.231 0.000 1.023 213 L CA -0.342 54.550 54.840 0.086 0.000 0.810 213 L CB 1.412 43.526 42.059 0.091 0.000 1.231 213 L HN 0.609 nan 8.230 nan 0.000 0.423 214 D N 5.752 126.247 120.400 0.158 0.000 2.414 214 D HA 0.257 4.907 4.640 0.017 0.000 0.232 214 D C -0.636 175.710 176.300 0.076 0.000 1.070 214 D CA -0.370 53.687 54.000 0.095 0.000 0.839 214 D CB 1.046 41.905 40.800 0.098 0.000 1.079 214 D HN 0.316 nan 8.370 nan 0.000 0.521 215 M N 3.393 123.065 119.600 0.121 0.000 2.264 215 M HA 0.138 4.628 4.480 0.017 0.000 0.340 215 M C -0.227 176.039 176.300 -0.056 0.000 1.420 215 M CA 0.014 55.370 55.300 0.093 0.000 1.254 215 M CB 0.356 33.106 32.600 0.251 0.000 1.575 215 M HN 0.312 nan 8.290 nan 0.000 0.452 216 Q N 2.218 121.960 119.800 -0.096 0.000 2.274 216 Q HA 0.477 4.827 4.340 0.017 0.000 0.256 216 Q C -0.657 175.228 176.000 -0.192 0.000 0.927 216 Q CA -0.438 55.235 55.803 -0.216 0.000 0.939 216 Q CB 1.734 30.340 28.738 -0.219 0.000 1.201 216 Q HN 0.400 nan 8.270 nan 0.000 0.426 217 V N 3.358 123.138 119.914 -0.224 0.000 2.357 217 V HA 0.215 4.345 4.120 0.017 0.000 0.284 217 V C -0.006 175.971 176.094 -0.196 0.000 1.018 217 V CA -0.880 61.282 62.300 -0.230 0.000 0.841 217 V CB 1.290 32.989 31.823 -0.207 0.000 0.991 217 V HN 0.651 nan 8.190 nan 0.000 0.437 218 K N 3.449 123.745 120.400 -0.174 0.000 2.436 218 K HA 0.110 4.440 4.320 0.017 0.000 0.275 218 K C 1.102 177.796 176.600 0.157 0.000 0.999 218 K CA 0.217 56.514 56.287 0.017 0.000 0.980 218 K CB 0.671 33.271 32.500 0.167 0.000 0.919 218 K HN 0.702 nan 8.250 nan 0.000 0.484 219 Q N 2.091 122.004 119.800 0.188 0.000 2.061 219 Q HA -0.050 4.300 4.340 0.017 0.000 0.195 219 Q C -0.111 176.130 176.000 0.400 0.000 0.967 219 Q CA 1.096 57.044 55.803 0.242 0.000 0.829 219 Q CB 0.038 28.847 28.738 0.119 0.000 0.900 219 Q HN 0.619 nan 8.270 nan 0.000 0.450 220 N N 0.758 119.592 118.700 0.225 0.000 2.438 220 N HA 0.031 4.781 4.740 0.017 0.000 0.282 220 N C 0.540 175.842 175.510 -0.347 0.000 1.037 220 N CA -0.104 52.939 53.050 -0.012 0.000 0.942 220 N CB 1.459 39.911 38.487 -0.058 0.000 1.136 220 N HN 0.063 nan 8.380 nan 0.000 0.481 221 S N 0.655 115.766 115.700 -0.982 0.000 2.474 221 S HA -0.176 4.304 4.470 0.017 0.000 0.235 221 S C 0.936 175.104 174.600 -0.719 0.000 0.997 221 S CA 0.968 58.220 58.200 -1.580 0.000 0.949 221 S CB -0.319 61.971 63.200 -1.517 0.000 0.766 221 S HN 0.739 nan 8.310 nan 0.000 0.517 222 D N 0.367 120.517 120.400 -0.417 0.000 2.349 222 D HA 0.278 4.928 4.640 0.017 0.000 0.224 222 D C 1.430 177.626 176.300 -0.173 0.000 1.029 222 D CA 0.503 54.354 54.000 -0.249 0.000 0.879 222 D CB -0.843 39.853 40.800 -0.174 0.000 0.906 222 D HN 0.488 nan 8.370 nan 0.000 0.528 223 G N 0.149 108.847 108.800 -0.170 0.000 2.168 223 G HA2 -0.299 3.671 3.960 0.017 0.000 0.263 223 G HA3 -0.299 3.671 3.960 0.017 0.000 0.263 223 G C 0.506 175.380 174.900 -0.043 0.000 0.977 223 G CA 0.867 45.919 45.100 -0.080 0.000 0.659 223 G HN 0.839 nan 8.290 nan 0.000 0.533 224 T N -1.822 112.701 114.554 -0.052 0.000 2.928 224 T HA 0.804 5.164 4.350 0.017 0.000 0.284 224 T C 1.228 175.922 174.700 -0.010 0.000 1.008 224 T CA 0.740 62.823 62.100 -0.028 0.000 1.057 224 T CB 2.137 70.984 68.868 -0.035 0.000 1.018 224 T HN 2.292 nan 8.240 nan 0.000 0.493 225 G N 1.872 110.674 108.800 0.004 0.000 2.593 225 G HA2 0.035 4.005 3.960 0.017 0.000 0.237 225 G HA3 0.035 4.005 3.960 0.017 0.000 0.237 225 G C 0.022 174.940 174.900 0.031 0.000 1.312 225 G CA -0.015 45.096 45.100 0.018 0.000 0.896 225 G HN 1.976 nan 8.290 nan 0.000 0.574 226 S N -0.627 115.097 115.700 0.039 0.000 2.786 226 S HA 0.797 5.277 4.470 0.017 0.000 0.307 226 S C -0.914 173.690 174.600 0.007 0.000 1.121 226 S CA -0.246 57.979 58.200 0.042 0.000 0.975 226 S CB 2.320 65.563 63.200 0.072 0.000 1.220 226 S HN 0.823 nan 8.310 nan 0.000 0.550 227 D N 0.375 120.737 120.400 -0.063 0.000 2.269 227 D HA 0.447 5.097 4.640 0.017 0.000 0.244 227 D C -0.661 175.468 176.300 -0.285 0.000 0.992 227 D CA -0.429 53.441 54.000 -0.218 0.000 0.894 227 D CB 1.957 42.525 40.800 -0.387 0.000 1.248 227 D HN 0.350 nan 8.370 nan 0.000 0.468 228 V N 2.886 122.663 119.914 -0.229 0.000 2.439 228 V HA 0.018 4.149 4.120 0.017 0.000 0.271 228 V C 0.541 176.421 176.094 -0.356 0.000 1.040 228 V CA -0.087 62.100 62.300 -0.189 0.000 1.002 228 V CB -0.007 31.753 31.823 -0.105 0.000 1.000 228 V HN 0.370 nan 8.190 nan 0.000 0.477 229 H N 4.548 123.504 119.070 -0.190 0.000 2.525 229 H HA 0.395 4.961 4.556 0.017 0.000 0.339 229 H C -0.321 174.697 175.328 -0.518 0.000 1.109 229 H CA -0.266 55.528 56.048 -0.424 0.000 1.352 229 H CB 1.146 30.582 29.762 -0.543 0.000 1.461 229 H HN 0.592 nan 8.280 nan 0.000 0.533 230 N N 3.514 121.905 118.700 -0.516 0.000 2.577 230 N HA 0.083 4.833 4.740 0.017 0.000 0.275 230 N C -1.234 173.906 175.510 -0.617 0.000 1.091 230 N CA -0.316 52.456 53.050 -0.463 0.000 0.843 230 N CB 1.354 39.716 38.487 -0.208 0.000 1.295 230 N HN 0.453 nan 8.380 nan 0.000 0.530 231 Y N 1.014 121.084 120.300 -0.384 0.000 2.313 231 Y HA 0.381 4.941 4.550 0.017 0.000 0.332 231 Y C -0.004 175.547 175.900 -0.581 0.000 1.071 231 Y CA -0.504 57.408 58.100 -0.313 0.000 1.169 231 Y CB 0.739 39.102 38.460 -0.162 0.000 1.192 231 Y HN 0.314 nan 8.280 nan 0.000 0.487 232 F N 1.813 121.854 119.950 0.152 0.000 2.434 232 F HA 0.328 4.865 4.527 0.018 0.000 0.367 232 F C 0.156 176.000 175.800 0.072 0.000 1.093 232 F CA -0.834 57.222 58.000 0.094 0.000 1.085 232 F CB 1.098 40.137 39.000 0.066 0.000 1.322 232 F HN 0.365 nan 8.300 nan 0.000 0.452 233 T N 1.102 115.757 114.554 0.169 0.000 2.913 233 T HA 0.500 4.860 4.350 0.017 0.000 0.287 233 T C 0.908 175.669 174.700 0.103 0.000 1.008 233 T CA 0.361 62.515 62.100 0.091 0.000 1.067 233 T CB 1.332 70.219 68.868 0.033 0.000 0.996 233 T HN 0.944 nan 8.240 nan 0.000 0.513 234 G N 1.570 110.412 108.800 0.070 0.000 2.144 234 G HA2 -0.180 3.790 3.960 0.017 0.000 0.218 234 G HA3 -0.180 3.790 3.960 0.017 0.000 0.218 234 G C 0.026 174.992 174.900 0.110 0.000 0.988 234 G CA -0.531 44.616 45.100 0.079 0.000 0.659 234 G HN 0.701 nan 8.290 nan 0.000 0.522 235 I N 1.425 122.067 120.570 0.120 0.000 2.330 235 I HA 0.345 4.525 4.170 0.017 0.000 0.286 235 I C 0.497 176.735 176.117 0.201 0.000 1.025 235 I CA -0.621 60.802 61.300 0.204 0.000 1.197 235 I CB 1.063 39.226 38.000 0.272 0.000 1.358 235 I HN -0.025 nan 8.210 nan 0.000 0.467 236 K N 5.041 125.581 120.400 0.233 0.000 2.090 236 K HA 0.447 4.777 4.320 0.017 0.000 0.249 236 K C -0.205 176.649 176.600 0.423 0.000 0.995 236 K CA -0.956 55.469 56.287 0.230 0.000 0.914 236 K CB 1.489 34.078 32.500 0.149 0.000 1.057 236 K HN 0.426 nan 8.250 nan 0.000 0.462 237 L N 2.073 123.543 121.223 0.412 0.000 2.601 237 L HA -0.125 4.225 4.340 0.017 0.000 0.277 237 L C 0.923 177.921 176.870 0.214 0.000 1.219 237 L CA 1.968 57.039 54.840 0.385 0.000 0.915 237 L CB -0.537 41.686 42.059 0.272 0.000 1.160 237 L HN 1.091 nan 8.230 nan 0.000 0.494 238 G N 3.534 112.418 108.800 0.140 0.000 2.241 238 G HA2 -0.236 3.734 3.960 0.017 0.000 0.244 238 G HA3 -0.236 3.734 3.960 0.017 0.000 0.244 238 G C 0.160 175.098 174.900 0.064 0.000 0.998 238 G CA 0.136 45.282 45.100 0.078 0.000 0.621 238 G HN 0.635 nan 8.290 nan 0.000 0.519 239 D N 0.572 121.043 120.400 0.119 0.000 2.389 239 D HA 0.434 5.084 4.640 0.017 0.000 0.247 239 D C 0.779 177.085 176.300 0.010 0.000 1.128 239 D CA -0.401 53.661 54.000 0.103 0.000 0.884 239 D CB 1.320 42.234 40.800 0.190 0.000 1.194 239 D HN 0.391 nan 8.370 nan 0.000 0.441 240 L N 4.129 125.335 121.223 -0.028 0.000 2.455 240 L HA 0.133 4.483 4.340 0.017 0.000 0.272 240 L C -0.966 175.885 176.870 -0.031 0.000 1.174 240 L CA 0.150 54.924 54.840 -0.111 0.000 0.869 240 L CB -0.350 41.663 42.059 -0.076 0.000 1.130 240 L HN 0.292 nan 8.230 nan 0.000 0.474 241 Y N 2.380 122.730 120.300 0.083 0.000 2.485 241 Y HA 0.635 5.195 4.550 0.016 0.000 0.345 241 Y C -0.414 175.514 175.900 0.048 0.000 0.998 241 Y CA -1.338 56.801 58.100 0.064 0.000 1.059 241 Y CB 0.982 39.486 38.460 0.074 0.000 1.234 241 Y HN 0.514 nan 8.280 nan 0.000 0.461 242 N N 3.781 122.617 118.700 0.225 0.000 2.372 242 N HA 0.407 5.157 4.740 0.017 0.000 0.285 242 N C -1.604 173.964 175.510 0.097 0.000 1.008 242 N CA -0.564 52.571 53.050 0.142 0.000 0.880 242 N CB 2.328 40.862 38.487 0.079 0.000 1.239 242 N HN 0.798 nan 8.380 nan 0.000 0.484 243 M N 1.357 121.005 119.600 0.081 0.000 2.464 243 M HA 0.346 4.836 4.480 0.017 0.000 0.308 243 M C -1.392 174.903 176.300 -0.008 0.000 1.127 243 M CA -0.517 54.786 55.300 0.005 0.000 0.913 243 M CB 2.549 35.152 32.600 0.006 0.000 1.689 243 M HN 0.447 nan 8.290 nan 0.000 0.445 244 E N 4.672 124.858 120.200 -0.022 0.000 2.272 244 E HA 0.552 4.912 4.350 0.017 0.000 0.269 244 E C -1.955 174.660 176.600 0.024 0.000 0.877 244 E CA -0.583 55.805 56.400 -0.020 0.000 0.755 244 E CB 1.975 31.655 29.700 -0.032 0.000 1.192 244 E HN 0.763 nan 8.360 nan 0.000 0.422 245 I N 4.169 124.760 120.570 0.035 0.000 2.418 245 I HA 0.464 4.644 4.170 0.017 0.000 0.287 245 I C -0.286 175.970 176.117 0.232 0.000 1.008 245 I CA -0.717 60.677 61.300 0.158 0.000 1.104 245 I CB 1.832 39.971 38.000 0.233 0.000 1.264 245 I HN 0.350 nan 8.210 nan 0.000 0.438 246 R N 5.463 126.130 120.500 0.280 0.000 2.628 246 R HA 0.743 5.093 4.340 0.017 0.000 0.288 246 R C -1.990 174.523 176.300 0.356 0.000 0.980 246 R CA -0.531 55.744 56.100 0.291 0.000 0.891 246 R CB 2.420 32.852 30.300 0.220 0.000 1.188 246 R HN 0.427 nan 8.270 nan 0.000 0.450 247 V N 3.319 123.432 119.914 0.332 0.000 2.417 247 V HA 0.433 4.563 4.120 0.017 0.000 0.291 247 V C -0.607 175.664 176.094 0.296 0.000 1.024 247 V CA -0.421 62.100 62.300 0.368 0.000 0.861 247 V CB 2.000 34.100 31.823 0.462 0.000 0.985 247 V HN 0.838 nan 8.190 nan 0.000 0.436 248 T N 3.458 118.174 114.554 0.270 0.000 2.864 248 T HA 0.299 4.659 4.350 0.017 0.000 0.299 248 T C -0.412 174.358 174.700 0.117 0.000 1.011 248 T CA -0.452 61.702 62.100 0.090 0.000 0.975 248 T CB 0.683 69.492 68.868 -0.099 0.000 0.962 248 T HN 0.757 nan 8.240 nan 0.000 0.448 249 D N 2.760 123.229 120.400 0.115 0.000 2.720 249 D HA -0.200 4.450 4.640 0.017 0.000 0.229 249 D C 1.338 177.867 176.300 0.382 0.000 1.198 249 D CA 1.951 56.089 54.000 0.229 0.000 0.639 249 D CB -1.135 39.783 40.800 0.197 0.000 1.003 249 D HN 1.271 nan 8.370 nan 0.000 0.411 250 G N -1.990 106.967 108.800 0.262 0.000 2.159 250 G HA2 -0.295 3.676 3.960 0.017 0.000 0.256 250 G HA3 -0.295 3.676 3.960 0.017 0.000 0.256 250 G C 0.322 174.701 174.900 -0.868 0.000 0.977 250 G CA 0.255 45.103 45.100 -0.420 0.000 0.652 250 G HN 0.591 nan 8.290 nan 0.000 0.531 251 V N 0.817 120.585 119.914 -0.243 0.000 2.398 251 V HA 0.781 4.912 4.120 0.017 0.000 0.286 251 V C 0.636 176.729 176.094 -0.003 0.000 1.026 251 V CA -0.382 61.804 62.300 -0.190 0.000 0.868 251 V CB 1.585 33.330 31.823 -0.130 0.000 0.982 251 V HN 1.076 nan 8.190 nan 0.000 0.443 252 A N 5.017 127.895 122.820 0.097 0.000 2.276 252 A HA 0.715 5.045 4.320 0.017 0.000 0.300 252 A C -1.029 176.467 177.584 -0.146 0.000 1.235 252 A CA -0.199 51.895 52.037 0.095 0.000 0.867 252 A CB 0.010 19.045 19.000 0.058 0.000 1.137 252 A HN 0.750 nan 8.150 nan 0.000 0.527 253 Y N 1.917 122.330 120.300 0.188 0.000 2.342 253 Y HA 0.443 5.003 4.550 0.016 0.000 0.338 253 Y C 0.325 176.327 175.900 0.169 0.000 0.965 253 Y CA -0.655 57.557 58.100 0.188 0.000 1.159 253 Y CB 1.961 40.563 38.460 0.238 0.000 1.157 253 Y HN 0.598 nan 8.280 nan 0.000 0.486 254 V N 0.527 120.614 119.914 0.288 0.000 2.409 254 V HA 0.766 4.897 4.120 0.017 0.000 0.291 254 V C -0.449 175.762 176.094 0.195 0.000 1.020 254 V CA -0.404 62.025 62.300 0.215 0.000 0.848 254 V CB 1.373 33.315 31.823 0.198 0.000 0.990 254 V HN 0.734 nan 8.190 nan 0.000 0.430 255 T N 6.860 121.431 114.554 0.028 0.000 2.841 255 T HA 0.682 5.042 4.350 0.017 0.000 0.285 255 T C -0.663 173.841 174.700 -0.327 0.000 0.991 255 T CA -0.175 61.885 62.100 -0.066 0.000 0.966 255 T CB 1.464 70.389 68.868 0.094 0.000 0.962 255 T HN 0.878 nan 8.240 nan 0.000 0.438 256 M N 3.987 123.210 119.600 -0.629 0.000 2.142 256 M HA 0.461 4.951 4.480 0.017 0.000 0.299 256 M C -0.508 175.680 176.300 -0.186 0.000 0.960 256 M CA -0.006 54.983 55.300 -0.518 0.000 0.920 256 M CB 0.554 32.597 32.600 -0.928 0.000 1.541 256 M HN 0.495 nan 8.290 nan 0.000 0.429 257 N N 4.018 122.694 118.700 -0.040 0.000 2.714 257 N HA -0.181 4.570 4.740 0.017 0.000 0.253 257 N C 0.712 176.251 175.510 0.050 0.000 1.024 257 N CA 1.631 54.703 53.050 0.037 0.000 0.726 257 N CB -1.530 37.002 38.487 0.074 0.000 0.908 257 N HN 1.282 nan 8.380 nan 0.000 0.542 258 G N -1.030 107.798 108.800 0.046 0.000 2.184 258 G HA2 -0.330 3.640 3.960 0.017 0.000 0.264 258 G HA3 -0.330 3.640 3.960 0.017 0.000 0.264 258 G C -0.309 174.645 174.900 0.090 0.000 0.975 258 G CA 0.501 45.642 45.100 0.069 0.000 0.642 258 G HN 0.645 nan 8.290 nan 0.000 0.536 259 D N 1.249 121.719 120.400 0.116 0.000 2.359 259 D HA 0.559 5.209 4.640 0.017 0.000 0.230 259 D C -0.016 176.456 176.300 0.287 0.000 1.118 259 D CA 0.134 54.266 54.000 0.220 0.000 0.844 259 D CB 0.730 41.740 40.800 0.350 0.000 1.059 259 D HN 0.026 nan 8.370 nan 0.000 0.493 260 T N 4.898 119.586 114.554 0.223 0.000 2.771 260 T HA 0.463 4.823 4.350 0.017 0.000 0.281 260 T C 0.227 175.084 174.700 0.262 0.000 0.982 260 T CA -0.791 61.451 62.100 0.237 0.000 0.978 260 T CB 1.192 70.123 68.868 0.105 0.000 0.930 260 T HN 0.139 nan 8.240 nan 0.000 0.447 261 R N 1.728 122.422 120.500 0.323 0.000 2.787 261 R HA 0.765 5.115 4.340 0.017 0.000 0.271 261 R C -0.296 176.115 176.300 0.186 0.000 0.993 261 R CA -0.795 55.428 56.100 0.205 0.000 0.993 261 R CB 1.851 32.233 30.300 0.137 0.000 1.155 261 R HN 0.777 nan 8.270 nan 0.000 0.486 262 S N -0.790 114.957 115.700 0.079 0.000 2.548 262 S HA 0.672 5.152 4.470 0.017 0.000 0.286 262 S C -0.757 173.793 174.600 -0.083 0.000 1.098 262 S CA -0.752 57.407 58.200 -0.069 0.000 0.930 262 S CB 1.998 65.081 63.200 -0.195 0.000 1.070 262 S HN 0.195 nan 8.310 nan 0.000 0.480 263 V N 2.131 121.975 119.914 -0.116 0.000 2.482 263 V HA 0.390 4.520 4.120 0.017 0.000 0.295 263 V C -0.986 175.074 176.094 -0.056 0.000 1.026 263 V CA -0.629 61.635 62.300 -0.060 0.000 0.856 263 V CB 1.685 33.487 31.823 -0.035 0.000 1.001 263 V HN 1.042 nan 8.190 nan 0.000 0.424 264 D N 4.134 124.488 120.400 -0.078 0.000 2.470 264 D HA 0.141 4.791 4.640 0.017 0.000 0.226 264 D C 1.007 177.237 176.300 -0.117 0.000 1.196 264 D CA -0.451 53.469 54.000 -0.134 0.000 0.979 264 D CB 0.321 41.057 40.800 -0.107 0.000 1.059 264 D HN 0.464 nan 8.370 nan 0.000 0.515 265 F N 1.342 121.180 119.950 -0.186 0.000 2.206 265 F HA -0.058 4.479 4.527 0.017 0.000 0.298 265 F C 1.686 177.442 175.800 -0.073 0.000 1.090 265 F CA 0.140 57.990 58.000 -0.249 0.000 1.323 265 F CB -0.720 37.882 39.000 -0.664 0.000 1.028 265 F HN 0.098 nan 8.300 nan 0.000 0.492 266 V N 1.549 121.091 119.914 -0.620 0.000 2.427 266 V HA -0.130 4.000 4.120 0.017 0.000 0.248 266 V C 2.810 178.800 176.094 -0.173 0.000 1.051 266 V CA 1.882 63.978 62.300 -0.340 0.000 1.048 266 V CB -1.341 30.115 31.823 -0.611 0.000 0.666 266 V HN 0.607 nan 8.190 nan 0.000 0.456 267 G N -0.431 108.268 108.800 -0.168 0.000 2.422 267 G HA2 -0.255 3.715 3.960 0.017 0.000 0.218 267 G HA3 -0.255 3.715 3.960 0.017 0.000 0.218 267 G C 1.689 176.572 174.900 -0.028 0.000 1.146 267 G CA 0.858 45.906 45.100 -0.087 0.000 0.769 267 G HN 0.468 nan 8.290 nan 0.000 0.547 268 K N -0.768 119.643 120.400 0.018 0.000 2.186 268 K HA 0.068 4.399 4.320 0.017 0.000 0.202 268 K C -0.118 176.538 176.600 0.093 0.000 1.052 268 K CA 0.722 57.047 56.287 0.062 0.000 0.965 268 K CB 0.365 32.917 32.500 0.087 0.000 0.746 268 K HN 0.191 nan 8.250 nan 0.000 0.457 269 D N -1.079 119.420 120.400 0.166 0.000 2.479 269 D HA 0.236 4.886 4.640 0.017 0.000 0.246 269 D C -0.037 176.312 176.300 0.083 0.000 1.336 269 D CA -0.310 53.757 54.000 0.112 0.000 0.967 269 D CB 1.472 42.327 40.800 0.092 0.000 1.275 269 D HN 0.019 nan 8.370 nan 0.000 0.577 270 A N 2.641 125.443 122.820 -0.032 0.000 2.131 270 A HA 0.039 4.369 4.320 0.017 0.000 0.220 270 A C 1.991 179.511 177.584 -0.106 0.000 1.158 270 A CA 1.667 53.644 52.037 -0.100 0.000 0.665 270 A CB -0.514 18.422 19.000 -0.106 0.000 0.795 270 A HN 0.604 nan 8.150 nan 0.000 0.460 271 G N -1.601 107.124 108.800 -0.124 0.000 2.470 271 G HA2 -0.227 3.743 3.960 0.017 0.000 0.220 271 G HA3 -0.227 3.743 3.960 0.017 0.000 0.220 271 G C 1.216 176.026 174.900 -0.149 0.000 1.121 271 G CA 0.729 45.719 45.100 -0.183 0.000 0.766 271 G HN 0.739 nan 8.290 nan 0.000 0.553 272 W N 0.746 122.042 121.300 -0.005 0.000 2.525 272 W HA 0.126 4.796 4.660 0.016 0.000 0.259 272 W C 2.490 179.056 176.519 0.079 0.000 1.253 272 W CA 0.507 57.932 57.345 0.133 0.000 1.262 272 W CB 0.228 29.892 29.460 0.341 0.000 1.122 272 W HN 0.137 nan 8.180 nan 0.000 0.607 273 K N 0.096 120.490 120.400 -0.010 0.000 2.283 273 K HA -0.093 4.237 4.320 0.017 0.000 0.202 273 K C 0.803 177.478 176.600 0.126 0.000 1.048 273 K CA 0.792 56.948 56.287 -0.218 0.000 0.948 273 K CB -0.208 32.018 32.500 -0.457 0.000 0.742 273 K HN 0.104 nan 8.250 nan 0.000 0.458 274 N N 0.585 119.322 118.700 0.062 0.000 2.276 274 N HA 0.123 4.874 4.740 0.017 0.000 0.212 274 N C -0.319 175.189 175.510 -0.003 0.000 1.127 274 N CA 0.343 53.414 53.050 0.034 0.000 0.834 274 N CB 0.395 38.867 38.487 -0.024 0.000 1.014 274 N HN 0.082 nan 8.380 nan 0.000 0.491 275 L N -0.117 121.115 121.223 0.015 0.000 2.333 275 L HA 0.471 4.821 4.340 0.017 0.000 0.263 275 L C 0.270 176.924 176.870 -0.361 0.000 1.014 275 L CA -0.825 53.904 54.840 -0.186 0.000 0.820 275 L CB 2.288 44.208 42.059 -0.232 0.000 1.352 275 L HN -0.224 nan 8.230 nan 0.000 0.421 276 K N 0.451 120.525 120.400 -0.543 0.000 2.280 276 K HA 0.651 4.981 4.320 0.017 0.000 0.234 276 K C -1.710 174.183 176.600 -1.179 0.000 1.028 276 K CA -0.792 55.113 56.287 -0.636 0.000 0.882 276 K CB 2.008 34.330 32.500 -0.296 0.000 1.194 276 K HN 0.272 nan 8.250 nan 0.000 0.458 277 Y N -0.594 119.279 120.300 -0.713 0.000 2.581 277 Y HA 0.375 4.935 4.550 0.016 0.000 0.345 277 Y C -0.836 174.269 175.900 -1.325 0.000 1.036 277 Y CA -1.111 56.296 58.100 -1.156 0.000 1.042 277 Y CB 1.633 39.055 38.460 -1.731 0.000 1.289 277 Y HN 0.520 nan 8.280 nan 0.000 0.471 278 Y N -1.382 118.521 120.300 -0.662 0.000 2.534 278 Y HA 0.733 5.296 4.550 0.022 0.000 0.345 278 Y C -1.575 174.353 175.900 0.047 0.000 1.031 278 Y CA -2.347 55.596 58.100 -0.262 0.000 1.022 278 Y CB 0.928 39.334 38.460 -0.089 0.000 1.292 278 Y HN 0.452 nan 8.280 nan 0.000 0.459 279 F N 2.535 122.846 119.950 0.601 0.000 2.410 279 F HA 0.544 5.080 4.527 0.014 0.000 0.334 279 F C 0.301 176.461 175.800 0.600 0.000 1.134 279 F CA -0.195 58.121 58.000 0.526 0.000 1.227 279 F CB 1.058 40.381 39.000 0.538 0.000 1.194 279 F HN 0.378 nan 8.300 nan 0.000 0.571 280 K N 1.505 122.329 120.400 0.706 0.000 2.477 280 K HA 0.862 5.192 4.320 0.017 0.000 0.255 280 K C -1.590 175.169 176.600 0.265 0.000 0.952 280 K CA -1.204 55.391 56.287 0.513 0.000 0.826 280 K CB 2.504 35.190 32.500 0.309 0.000 1.331 280 K HN 0.623 nan 8.250 nan 0.000 0.437 281 A N 0.695 123.512 122.820 -0.005 0.000 2.540 281 A HA 0.847 5.177 4.320 0.017 0.000 0.297 281 A C -0.351 176.925 177.584 -0.514 0.000 1.056 281 A CA 0.144 52.051 52.037 -0.217 0.000 0.700 281 A CB 1.782 20.623 19.000 -0.265 0.000 1.280 281 A HN 0.883 nan 8.150 nan 0.000 0.398 282 G N 0.943 109.353 108.800 -0.651 0.000 2.458 282 G HA2 0.345 4.315 3.960 0.017 0.000 0.066 282 G HA3 0.345 4.315 3.960 0.017 0.000 0.066 282 G C -1.369 173.128 174.900 -0.672 0.000 0.986 282 G CA 0.220 44.495 45.100 -1.375 0.000 1.131 282 G HN 1.500 nan 8.290 nan 0.000 0.453 283 N N -0.358 118.105 118.700 -0.395 0.000 2.607 283 N HA 0.420 5.171 4.740 0.017 0.000 0.271 283 N C -1.970 173.568 175.510 0.047 0.000 1.142 283 N CA -0.561 52.430 53.050 -0.099 0.000 0.810 283 N CB 1.039 39.536 38.487 0.017 0.000 1.306 283 N HN 0.534 nan 8.380 nan 0.000 0.536 284 Y N 4.188 124.439 120.300 -0.082 0.000 2.491 284 Y HA 0.450 5.011 4.550 0.019 0.000 0.334 284 Y C -0.846 175.021 175.900 -0.055 0.000 0.969 284 Y CA -1.190 56.888 58.100 -0.036 0.000 1.241 284 Y CB 0.560 39.020 38.460 -0.000 0.000 1.105 284 Y HN 0.192 nan 8.280 nan 0.000 0.503 285 V N 7.611 127.488 119.914 -0.062 0.000 2.427 285 V HA 0.177 4.307 4.120 0.017 0.000 0.268 285 V C 0.019 175.839 176.094 -0.458 0.000 1.046 285 V CA -0.260 61.925 62.300 -0.193 0.000 0.970 285 V CB 0.718 32.477 31.823 -0.107 0.000 1.001 285 V HN 0.684 nan 8.190 nan 0.000 0.476 286 Q N 5.022 124.451 119.800 -0.618 0.000 3.170 286 Q HA 0.323 4.673 4.340 0.017 0.000 0.346 286 Q C -0.514 174.998 176.000 -0.813 0.000 1.333 286 Q CA 0.179 55.280 55.803 -1.171 0.000 0.958 286 Q CB -0.207 28.044 28.738 -0.811 0.000 1.600 286 Q HN 0.805 nan 8.270 nan 0.000 0.482 287 D N 0.642 120.762 120.400 -0.467 0.000 2.871 287 D HA 0.046 4.696 4.640 0.017 0.000 0.209 287 D C -0.382 175.994 176.300 0.126 0.000 1.292 287 D CA -0.265 53.691 54.000 -0.074 0.000 0.869 287 D CB 0.736 41.493 40.800 -0.072 0.000 1.663 287 D HN 0.367 nan 8.370 nan 0.000 0.557 288 N N 0.982 119.818 118.700 0.225 0.000 2.238 288 N HA 0.048 4.799 4.740 0.017 0.000 0.235 288 N C 0.068 175.631 175.510 0.089 0.000 1.209 288 N CA -0.502 52.647 53.050 0.165 0.000 0.879 288 N CB 0.679 39.258 38.487 0.154 0.000 1.136 288 N HN 0.305 nan 8.380 nan 0.000 0.517 289 T N -2.400 112.198 114.554 0.075 0.000 2.904 289 T HA 0.188 4.548 4.350 0.017 0.000 0.290 289 T C 1.220 175.948 174.700 0.047 0.000 1.018 289 T CA -0.436 61.696 62.100 0.054 0.000 1.075 289 T CB 1.777 70.674 68.868 0.048 0.000 0.986 289 T HN -0.035 nan 8.240 nan 0.000 0.523 290 S N 1.073 116.798 115.700 0.042 0.000 2.399 290 S HA -0.074 4.406 4.470 0.017 0.000 0.231 290 S C 1.955 176.583 174.600 0.047 0.000 1.022 290 S CA 1.525 59.751 58.200 0.043 0.000 0.983 290 S CB -0.541 62.682 63.200 0.038 0.000 0.803 290 S HN 1.008 nan 8.310 nan 0.000 0.480 291 T N -1.701 112.879 114.554 0.043 0.000 3.092 291 T HA 0.319 4.679 4.350 0.017 0.000 0.258 291 T C 1.531 176.258 174.700 0.046 0.000 1.031 291 T CA 0.352 62.479 62.100 0.045 0.000 0.925 291 T CB 0.508 69.399 68.868 0.038 0.000 1.036 291 T HN 0.267 nan 8.240 nan 0.000 0.544 292 G N 0.928 109.754 108.800 0.043 0.000 2.534 292 G HA2 0.399 4.369 3.960 0.017 0.000 0.217 292 G HA3 0.399 4.369 3.960 0.017 0.000 0.217 292 G C 1.150 176.076 174.900 0.043 0.000 1.128 292 G CA 0.199 45.321 45.100 0.037 0.000 0.784 292 G HN 1.015 nan 8.290 nan 0.000 0.542 293 G N -0.522 108.314 108.800 0.060 0.000 2.527 293 G HA2 0.072 4.042 3.960 0.017 0.000 0.262 293 G HA3 0.072 4.042 3.960 0.017 0.000 0.262 293 G C 0.227 175.170 174.900 0.072 0.000 1.153 293 G CA 0.761 45.914 45.100 0.089 0.000 0.954 293 G HN 1.964 nan 8.290 nan 0.000 0.552 294 S N -1.204 114.543 115.700 0.079 0.000 2.587 294 S HA 0.926 5.406 4.470 0.017 0.000 0.269 294 S C -0.533 174.084 174.600 0.029 0.000 1.154 294 S CA 0.467 58.659 58.200 -0.014 0.000 0.824 294 S CB 1.282 64.538 63.200 0.093 0.000 1.118 294 S HN 2.604 nan 8.310 nan 0.000 0.462 295 A N 0.630 123.409 122.820 -0.069 0.000 2.423 295 A HA 0.915 5.245 4.320 0.017 0.000 0.304 295 A C -1.075 176.581 177.584 0.121 0.000 1.104 295 A CA -0.941 51.118 52.037 0.037 0.000 0.757 295 A CB 0.986 19.984 19.000 -0.003 0.000 1.313 295 A HN 0.904 nan 8.150 nan 0.000 0.423 296 I N 0.851 121.520 120.570 0.165 0.000 2.499 296 I HA 0.598 4.779 4.170 0.017 0.000 0.288 296 I C 0.130 176.303 176.117 0.092 0.000 1.048 296 I CA -0.375 61.046 61.300 0.202 0.000 1.062 296 I CB 2.035 40.179 38.000 0.239 0.000 1.238 296 I HN 0.769 nan 8.210 nan 0.000 0.426 297 A N 6.358 129.238 122.820 0.100 0.000 2.413 297 A HA 0.862 5.192 4.320 0.017 0.000 0.307 297 A C -0.952 176.671 177.584 0.065 0.000 1.087 297 A CA -0.701 51.358 52.037 0.037 0.000 0.750 297 A CB 1.730 20.732 19.000 0.003 0.000 1.296 297 A HN 0.680 nan 8.150 nan 0.000 0.423 298 K N 0.761 121.118 120.400 -0.071 0.000 2.375 298 K HA 0.713 5.043 4.320 0.017 0.000 0.249 298 K C -1.600 174.822 176.600 -0.297 0.000 0.942 298 K CA -0.435 55.713 56.287 -0.232 0.000 0.806 298 K CB 2.328 34.581 32.500 -0.412 0.000 1.227 298 K HN 0.597 nan 8.250 nan 0.000 0.430 299 L N 2.547 123.558 121.223 -0.353 0.000 2.365 299 L HA 0.397 4.747 4.340 0.017 0.000 0.273 299 L C -0.359 176.268 176.870 -0.406 0.000 1.000 299 L CA -0.630 54.016 54.840 -0.324 0.000 0.819 299 L CB 1.217 43.162 42.059 -0.190 0.000 1.284 299 L HN 0.716 nan 8.230 nan 0.000 0.418 300 Y N -0.044 120.303 120.300 0.078 0.000 2.481 300 Y HA 0.160 4.721 4.550 0.018 0.000 0.258 300 Y C 1.002 177.104 175.900 0.336 0.000 1.103 300 Y CA -0.266 57.951 58.100 0.194 0.000 1.287 300 Y CB 0.785 39.280 38.460 0.059 0.000 1.108 300 Y HN 0.611 nan 8.280 nan 0.000 0.529 301 S N -0.255 115.697 115.700 0.419 0.000 2.547 301 S HA 0.663 5.144 4.470 0.017 0.000 0.270 301 S C -1.710 173.043 174.600 0.255 0.000 1.150 301 S CA -0.804 57.635 58.200 0.397 0.000 0.850 301 S CB 2.214 65.544 63.200 0.217 0.000 1.118 301 S HN 0.048 nan 8.310 nan 0.000 0.461 302 L N 1.555 122.938 121.223 0.266 0.000 2.795 302 L HA 0.734 5.084 4.340 0.017 0.000 0.260 302 L C -1.155 175.855 176.870 0.234 0.000 0.935 302 L CA 0.371 55.310 54.840 0.164 0.000 0.985 302 L CB 1.638 43.712 42.059 0.025 0.000 1.433 302 L HN 1.275 nan 8.230 nan 0.000 0.447 303 S N 3.347 119.148 115.700 0.168 0.000 2.546 303 S HA 0.972 5.452 4.470 0.017 0.000 0.274 303 S C -1.351 173.276 174.600 0.045 0.000 1.121 303 S CA -0.713 57.575 58.200 0.147 0.000 0.887 303 S CB 2.187 65.432 63.200 0.075 0.000 1.094 303 S HN 0.496 nan 8.310 nan 0.000 0.474 304 V N 2.206 122.127 119.914 0.011 0.000 2.709 304 V HA 0.870 5.000 4.120 0.017 0.000 0.308 304 V C -0.417 175.540 176.094 -0.227 0.000 1.062 304 V CA -0.390 61.804 62.300 -0.176 0.000 0.901 304 V CB 1.981 33.725 31.823 -0.133 0.000 1.003 304 V HN 1.231 nan 8.190 nan 0.000 0.425 305 S N 3.279 118.748 115.700 -0.385 0.000 2.541 305 S HA 0.757 5.237 4.470 0.017 0.000 0.280 305 S C -1.307 172.952 174.600 -0.569 0.000 1.112 305 S CA -0.788 57.204 58.200 -0.346 0.000 0.925 305 S CB 2.003 65.072 63.200 -0.219 0.000 1.067 305 S HN 0.737 nan 8.310 nan 0.000 0.479 306 H N 0.603 119.565 119.070 -0.180 0.000 2.679 306 H HA 0.778 5.343 4.556 0.015 0.000 0.360 306 H C -1.079 174.101 175.328 -0.246 0.000 1.105 306 H CA -0.497 55.417 56.048 -0.223 0.000 1.196 306 H CB 1.972 31.666 29.762 -0.115 0.000 1.636 306 H HN 0.743 nan 8.280 nan 0.000 0.531 307 S N 1.611 117.163 115.700 -0.246 0.000 2.543 307 S HA 0.136 4.617 4.470 0.017 0.000 0.273 307 S C -0.470 173.955 174.600 -0.292 0.000 1.152 307 S CA -0.812 57.248 58.200 -0.235 0.000 0.910 307 S CB 0.652 63.685 63.200 -0.278 0.000 1.105 307 S HN 0.650 nan 8.310 nan 0.000 0.465 308 N N 2.997 121.590 118.700 -0.178 0.000 2.441 308 N HA 0.213 4.963 4.740 0.017 0.000 0.225 308 N C 0.507 175.919 175.510 -0.165 0.000 1.208 308 N CA 0.045 52.999 53.050 -0.159 0.000 0.847 308 N CB -0.213 38.221 38.487 -0.088 0.000 1.121 308 N HN 0.595 nan 8.380 nan 0.000 0.479 309 L N -1.940 119.151 121.223 -0.221 0.000 2.569 309 L HA 0.528 4.878 4.340 0.017 0.000 0.247 309 L C -0.081 176.676 176.870 -0.189 0.000 1.135 309 L CA -0.675 54.049 54.840 -0.193 0.000 0.812 309 L CB 0.892 42.801 42.059 -0.250 0.000 1.431 309 L HN 0.040 nan 8.230 nan 0.000 0.499 310 E N -0.158 120.000 120.200 -0.070 0.000 3.167 310 E HA 0.273 4.633 4.350 0.017 0.000 0.212 310 E C -0.968 175.659 176.600 0.045 0.000 1.143 310 E CA -0.188 56.182 56.400 -0.051 0.000 1.002 310 E CB -0.106 29.601 29.700 0.011 0.000 1.315 310 E HN 0.673 nan 8.360 nan 0.000 0.422 311 H N 2.304 121.252 119.070 -0.204 0.000 2.872 311 H HA 0.173 4.739 4.556 0.018 0.000 0.273 311 H C 0.233 175.432 175.328 -0.215 0.000 1.205 311 H CA -0.416 55.536 56.048 -0.160 0.000 1.342 311 H CB 0.650 30.324 29.762 -0.146 0.000 1.469 311 H HN 0.330 nan 8.280 nan 0.000 0.487 312 H N 1.917 121.005 119.070 0.031 0.000 2.509 312 H HA 0.249 4.816 4.556 0.018 0.000 0.360 312 H C 0.276 175.473 175.328 -0.219 0.000 1.398 312 H CA 0.149 56.145 56.048 -0.088 0.000 1.429 312 H CB 1.724 31.496 29.762 0.016 0.000 1.611 312 H HN 0.693 nan 8.280 nan 0.000 0.606 313 H N 0.000 118.725 119.070 -0.575 0.000 2.539 313 H HA 0.000 4.567 4.556 0.018 0.000 0.296 313 H CA 0.000 55.721 56.048 -0.544 0.000 1.023 313 H CB 0.000 29.433 29.762 -0.548 0.000 1.292 313 H HN 0.000 nan 8.280 nan 0.000 0.496