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 1i9a_1_B DATA FIRST_RESID 1004 DATA SEQUENCE EHVILLNAQG VPTGTLEKYA AHTADTRLHL AFSSWLFNAK GQLLVTRRAL DATA SEQUENCE SKKAWPGVWT NSVCGHPQLG ESNEDAVIRR CRYELGVEIT PPESIYPDFR DATA SEQUENCE YRATDPSGIV ENEVCPVFAA RTTSALQIND DEVXDYQWCD LADVLHGIDA DATA SEQUENCE TPWAFSPWXV XQATNREARK RLSAFTQL 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 1004 E HA 0.000 nan 4.350 nan 0.000 0.291 1004 E C 0.000 176.608 176.600 0.013 0.000 1.382 1004 E CA 0.000 56.382 56.400 -0.030 0.000 0.976 1004 E CB 0.000 29.662 29.700 -0.064 0.000 0.812 1005 H N 0.292 119.355 119.070 -0.013 0.000 2.960 1005 H HA 0.739 5.297 4.556 0.003 0.000 0.303 1005 H C -1.283 174.007 175.328 -0.063 0.000 1.412 1005 H CA -0.895 55.128 56.048 -0.041 0.000 1.227 1005 H CB 1.390 31.131 29.762 -0.035 0.000 1.912 1005 H HN 0.209 nan 8.280 nan 0.000 0.583 1006 V N 1.457 121.395 119.914 0.041 0.000 2.604 1006 V HA 0.265 4.387 4.120 0.003 0.000 0.305 1006 V C 0.089 176.257 176.094 0.123 0.000 1.043 1006 V CA -0.854 61.412 62.300 -0.056 0.000 0.888 1006 V CB 1.806 33.386 31.823 -0.404 0.000 0.995 1006 V HN 0.555 nan 8.190 nan 0.000 0.429 1007 I N 6.342 127.013 120.570 0.169 0.000 2.294 1007 I HA 0.238 4.410 4.170 0.003 0.000 0.295 1007 I C 0.089 176.272 176.117 0.110 0.000 1.098 1007 I CA -0.076 61.316 61.300 0.154 0.000 1.277 1007 I CB 0.389 38.481 38.000 0.154 0.000 1.434 1007 I HN 0.375 nan 8.210 nan 0.000 0.498 1008 L N 7.095 128.351 121.223 0.055 0.000 2.514 1008 L HA 0.192 4.534 4.340 0.003 0.000 0.280 1008 L C -0.082 176.810 176.870 0.037 0.000 1.223 1008 L CA 0.311 55.172 54.840 0.037 0.000 0.864 1008 L CB 0.160 42.215 42.059 -0.006 0.000 1.118 1008 L HN 0.465 nan 8.230 nan 0.000 0.494 1009 L N 2.308 123.549 121.223 0.031 0.000 2.354 1009 L HA 0.460 4.802 4.340 0.003 0.000 0.264 1009 L C -0.345 176.526 176.870 0.001 0.000 1.008 1009 L CA -0.998 53.851 54.840 0.014 0.000 0.819 1009 L CB 2.022 44.085 42.059 0.007 0.000 1.339 1009 L HN 0.668 nan 8.230 nan 0.000 0.420 1010 N N 0.911 119.609 118.700 -0.003 0.000 2.538 1010 N HA 0.426 5.168 4.740 0.003 0.000 0.292 1010 N C 0.820 176.323 175.510 -0.011 0.000 1.262 1010 N CA -0.110 52.935 53.050 -0.007 0.000 0.976 1010 N CB 0.468 38.952 38.487 -0.006 0.000 1.161 1010 N HN 0.624 nan 8.380 nan 0.000 0.598 1011 A N -0.226 122.587 122.820 -0.011 0.000 1.894 1011 A HA -0.326 3.996 4.320 0.003 0.000 0.220 1011 A C 1.739 179.315 177.584 -0.012 0.000 1.237 1011 A CA 2.386 54.415 52.037 -0.013 0.000 0.660 1011 A CB -1.405 17.589 19.000 -0.009 0.000 0.835 1011 A HN 0.768 nan 8.150 nan 0.000 0.461 1012 Q N -1.080 118.715 119.800 -0.008 0.000 2.515 1012 Q HA 0.347 4.689 4.340 0.003 0.000 0.214 1012 Q C 1.095 177.091 176.000 -0.006 0.000 0.971 1012 Q CA 0.808 56.608 55.803 -0.005 0.000 0.952 1012 Q CB -0.433 28.304 28.738 -0.001 0.000 0.999 1012 Q HN 1.130 nan 8.270 nan 0.000 0.524 1013 G N -0.144 108.650 108.800 -0.010 0.000 2.176 1013 G HA2 -0.251 3.711 3.960 0.003 0.000 0.252 1013 G HA3 -0.251 3.711 3.960 0.003 0.000 0.252 1013 G C 0.020 174.921 174.900 0.003 0.000 1.024 1013 G CA 0.261 45.355 45.100 -0.009 0.000 0.755 1013 G HN 0.407 nan 8.290 nan 0.000 0.507 1014 V N -2.615 117.302 119.914 0.005 0.000 2.435 1014 V HA 0.758 4.880 4.120 0.003 0.000 0.290 1014 V C -1.677 174.425 176.094 0.013 0.000 1.030 1014 V CA -3.156 59.150 62.300 0.011 0.000 0.881 1014 V CB 1.797 33.625 31.823 0.008 0.000 0.983 1014 V HN 0.039 nan 8.190 nan 0.000 0.445 1015 P HA 0.144 nan 4.420 nan 0.000 0.265 1015 P C 0.771 178.078 177.300 0.011 0.000 1.187 1015 P CA 0.645 63.759 63.100 0.023 0.000 0.766 1015 P CB 0.659 32.377 31.700 0.031 0.000 0.820 1016 T N -0.541 114.017 114.554 0.006 0.000 3.010 1016 T HA 0.482 4.834 4.350 0.003 0.000 0.252 1016 T C 0.690 175.383 174.700 -0.012 0.000 0.963 1016 T CA 0.501 62.599 62.100 -0.003 0.000 0.952 1016 T CB 0.033 68.897 68.868 -0.006 0.000 1.182 1016 T HN 0.501 nan 8.240 nan 0.000 0.495 1017 G N -0.242 108.550 108.800 -0.013 0.000 2.510 1017 G HA2 0.530 4.492 3.960 0.003 0.000 0.277 1017 G HA3 0.530 4.492 3.960 0.003 0.000 0.277 1017 G C -1.629 173.246 174.900 -0.041 0.000 1.223 1017 G CA -0.106 44.974 45.100 -0.033 0.000 0.887 1017 G HN 0.258 nan 8.290 nan 0.000 0.485 1018 T N -0.329 114.179 114.554 -0.077 0.000 2.883 1018 T HA 0.749 5.101 4.350 0.003 0.000 0.296 1018 T C -1.614 173.038 174.700 -0.080 0.000 1.117 1018 T CA -0.371 61.669 62.100 -0.101 0.000 1.006 1018 T CB 1.616 70.293 68.868 -0.319 0.000 1.191 1018 T HN 0.717 nan 8.240 nan 0.000 0.508 1019 L N 1.388 122.586 121.223 -0.041 0.000 2.549 1019 L HA 0.455 4.797 4.340 0.003 0.000 0.259 1019 L C -0.663 176.209 176.870 0.003 0.000 0.934 1019 L CA -0.748 54.065 54.840 -0.045 0.000 0.865 1019 L CB 1.925 43.929 42.059 -0.092 0.000 1.352 1019 L HN 0.581 nan 8.230 nan 0.000 0.410 1020 E N 3.495 123.703 120.200 0.013 0.000 2.480 1020 E HA -0.100 4.252 4.350 0.003 0.000 0.258 1020 E C 0.558 177.172 176.600 0.024 0.000 0.984 1020 E CA 0.370 56.800 56.400 0.050 0.000 0.930 1020 E CB 1.317 31.049 29.700 0.053 0.000 0.936 1020 E HN 0.679 nan 8.360 nan 0.000 0.466 1021 K N 5.149 125.564 120.400 0.026 0.000 2.059 1021 K HA -0.288 4.034 4.320 0.003 0.000 0.212 1021 K C 1.866 178.544 176.600 0.129 0.000 1.050 1021 K CA 1.828 58.118 56.287 0.005 0.000 0.927 1021 K CB -0.568 31.919 32.500 -0.020 0.000 0.714 1021 K HN 0.520 nan 8.250 nan 0.000 0.447 1022 Y N 1.127 121.446 120.300 0.032 0.000 2.145 1022 Y HA -0.106 4.446 4.550 0.003 0.000 0.286 1022 Y C 2.465 178.394 175.900 0.048 0.000 1.145 1022 Y CA 1.713 59.842 58.100 0.048 0.000 1.148 1022 Y CB -0.509 37.963 38.460 0.021 0.000 0.981 1022 Y HN 0.247 nan 8.280 nan 0.000 0.507 1023 A N -0.502 122.361 122.820 0.072 0.000 2.168 1023 A HA 0.138 4.459 4.320 0.003 0.000 0.215 1023 A C 2.209 179.732 177.584 -0.102 0.000 1.152 1023 A CA 1.080 53.106 52.037 -0.018 0.000 0.716 1023 A CB -1.067 17.951 19.000 0.029 0.000 0.794 1023 A HN 0.506 nan 8.150 nan 0.000 0.465 1024 A N -0.802 121.933 122.820 -0.142 0.000 2.016 1024 A HA 0.069 4.390 4.320 0.003 0.000 0.217 1024 A C 0.646 177.959 177.584 -0.453 0.000 1.162 1024 A CA 0.541 52.382 52.037 -0.326 0.000 0.662 1024 A CB -0.398 18.303 19.000 -0.498 0.000 0.812 1024 A HN 0.569 nan 8.150 nan 0.000 0.450 1025 H N 0.539 119.484 119.070 -0.210 0.000 2.724 1025 H HA 0.445 5.003 4.556 0.003 0.000 0.278 1025 H C 0.570 175.805 175.328 -0.154 0.000 1.159 1025 H CA 0.426 56.391 56.048 -0.138 0.000 1.254 1025 H CB 0.583 30.292 29.762 -0.089 0.000 1.412 1025 H HN 0.419 nan 8.280 nan 0.000 0.488 1026 T N -1.652 112.873 114.554 -0.048 0.000 2.633 1026 T HA 0.574 4.926 4.350 0.003 0.000 0.262 1026 T C 1.480 176.167 174.700 -0.022 0.000 0.920 1026 T CA -0.433 61.633 62.100 -0.055 0.000 1.062 1026 T CB 0.710 69.539 68.868 -0.066 0.000 1.390 1026 T HN 0.306 nan 8.240 nan 0.000 0.549 1027 A N -0.499 122.306 122.820 -0.026 0.000 2.235 1027 A HA 0.283 4.605 4.320 0.003 0.000 0.208 1027 A C 0.899 178.482 177.584 -0.002 0.000 1.172 1027 A CA 1.033 53.063 52.037 -0.013 0.000 0.786 1027 A CB -0.960 18.030 19.000 -0.017 0.000 0.804 1027 A HN 0.819 nan 8.150 nan 0.000 0.479 1028 D N -1.017 119.377 120.400 -0.010 0.000 3.007 1028 D HA 0.145 4.787 4.640 0.003 0.000 0.363 1028 D C -0.412 175.874 176.300 -0.023 0.000 1.474 1028 D CA -0.100 53.894 54.000 -0.009 0.000 0.767 1028 D CB -0.085 40.707 40.800 -0.014 0.000 1.227 1028 D HN 0.041 nan 8.370 nan 0.000 0.471 1029 T N 0.975 115.517 114.554 -0.020 0.000 2.939 1029 T HA 0.020 4.372 4.350 0.003 0.000 0.312 1029 T C 0.684 175.365 174.700 -0.031 0.000 1.064 1029 T CA 0.306 62.372 62.100 -0.056 0.000 1.136 1029 T CB 0.622 69.479 68.868 -0.018 0.000 1.035 1029 T HN 0.130 nan 8.240 nan 0.000 0.538 1030 R N 0.899 121.368 120.500 -0.051 0.000 2.573 1030 R HA 0.437 4.779 4.340 0.003 0.000 0.272 1030 R C -0.103 176.248 176.300 0.084 0.000 1.009 1030 R CA -1.116 54.977 56.100 -0.011 0.000 1.059 1030 R CB 0.658 30.934 30.300 -0.039 0.000 1.112 1030 R HN 0.388 nan 8.270 nan 0.000 0.517 1031 L N 3.649 124.889 121.223 0.027 0.000 2.525 1031 L HA 0.008 4.350 4.340 0.003 0.000 0.278 1031 L C -0.301 176.620 176.870 0.085 0.000 1.218 1031 L CA 1.012 55.846 54.840 -0.010 0.000 0.878 1031 L CB 0.022 42.050 42.059 -0.052 0.000 1.127 1031 L HN 0.632 nan 8.230 nan 0.000 0.492 1032 H N 3.503 122.520 119.070 -0.089 0.000 3.068 1032 H HA 0.321 4.879 4.556 0.003 0.000 0.342 1032 H C -1.192 174.135 175.328 -0.003 0.000 1.284 1032 H CA -1.206 54.815 56.048 -0.045 0.000 1.181 1032 H CB 0.260 29.983 29.762 -0.065 0.000 1.898 1032 H HN 0.569 nan 8.280 nan 0.000 0.540 1033 L N 1.306 122.596 121.223 0.112 0.000 2.439 1033 L HA 0.564 4.906 4.340 0.003 0.000 0.269 1033 L C 0.661 177.631 176.870 0.166 0.000 1.179 1033 L CA 0.406 55.299 54.840 0.088 0.000 0.828 1033 L CB 0.799 42.932 42.059 0.123 0.000 1.106 1033 L HN 0.924 nan 8.230 nan 0.000 0.467 1034 A N 2.507 125.390 122.820 0.105 0.000 2.524 1034 A HA 0.877 5.198 4.320 0.003 0.000 0.303 1034 A C -1.503 176.186 177.584 0.175 0.000 1.195 1034 A CA -0.416 51.664 52.037 0.072 0.000 0.651 1034 A CB 1.696 20.618 19.000 -0.129 0.000 1.323 1034 A HN 0.621 nan 8.150 nan 0.000 0.479 1035 F N -1.819 118.124 119.950 -0.010 0.000 2.719 1035 F HA 0.838 5.367 4.527 0.003 0.000 0.309 1035 F C -0.877 174.956 175.800 0.055 0.000 1.138 1035 F CA -0.587 57.481 58.000 0.113 0.000 0.943 1035 F CB 1.135 40.217 39.000 0.137 0.000 1.304 1035 F HN 0.517 nan 8.300 nan 0.000 0.445 1036 S N 1.045 116.942 115.700 0.328 0.000 2.549 1036 S HA 0.838 5.309 4.470 0.003 0.000 0.280 1036 S C -1.230 173.664 174.600 0.490 0.000 1.109 1036 S CA -0.538 57.768 58.200 0.177 0.000 0.905 1036 S CB 1.915 65.190 63.200 0.124 0.000 1.081 1036 S HN 1.052 nan 8.310 nan 0.000 0.477 1037 S N 0.988 116.908 115.700 0.368 0.000 2.569 1037 S HA 0.815 5.286 4.470 0.003 0.000 0.280 1037 S C -2.056 172.704 174.600 0.266 0.000 1.111 1037 S CA -0.867 57.587 58.200 0.423 0.000 0.887 1037 S CB 0.889 64.307 63.200 0.363 0.000 1.095 1037 S HN 0.625 nan 8.310 nan 0.000 0.476 1038 W N 1.435 122.759 121.300 0.041 0.000 2.600 1038 W HA 0.670 5.331 4.660 0.003 0.000 0.325 1038 W C -0.930 175.577 176.519 -0.020 0.000 1.034 1038 W CA -0.816 56.501 57.345 -0.046 0.000 1.226 1038 W CB 1.376 30.802 29.460 -0.056 0.000 1.379 1038 W HN 0.576 nan 8.180 nan 0.000 0.466 1039 L N 3.584 124.850 121.223 0.072 0.000 2.334 1039 L HA 0.677 5.019 4.340 0.003 0.000 0.276 1039 L C -0.769 176.167 176.870 0.111 0.000 1.014 1039 L CA -0.944 54.005 54.840 0.181 0.000 0.815 1039 L CB 1.050 43.191 42.059 0.135 0.000 1.268 1039 L HN 0.165 nan 8.230 nan 0.000 0.428 1040 F N 0.207 120.355 119.950 0.329 0.000 2.593 1040 F HA 0.417 4.946 4.527 0.003 0.000 0.320 1040 F C 0.210 176.178 175.800 0.280 0.000 1.060 1040 F CA -0.995 57.222 58.000 0.363 0.000 0.940 1040 F CB 1.549 40.730 39.000 0.302 0.000 1.268 1040 F HN 0.497 nan 8.300 nan 0.000 0.475 1041 N N 0.455 119.298 118.700 0.238 0.000 2.448 1041 N HA 0.517 5.258 4.740 0.003 0.000 0.274 1041 N C 0.602 176.120 175.510 0.012 0.000 1.239 1041 N CA -0.254 52.756 53.050 -0.066 0.000 0.982 1041 N CB 0.220 38.312 38.487 -0.658 0.000 1.199 1041 N HN 0.626 nan 8.380 nan 0.000 0.576 1042 A N -0.290 122.506 122.820 -0.040 0.000 2.032 1042 A HA -0.201 4.120 4.320 0.003 0.000 0.221 1042 A C 1.629 179.198 177.584 -0.025 0.000 1.165 1042 A CA 1.418 53.445 52.037 -0.016 0.000 0.645 1042 A CB -0.725 18.257 19.000 -0.031 0.000 0.807 1042 A HN 0.730 nan 8.150 nan 0.000 0.453 1043 K N -2.019 118.343 120.400 -0.063 0.000 2.418 1043 K HA 0.215 4.537 4.320 0.003 0.000 0.195 1043 K C 1.143 177.748 176.600 0.009 0.000 1.035 1043 K CA 0.531 56.790 56.287 -0.046 0.000 1.003 1043 K CB 0.011 32.458 32.500 -0.088 0.000 0.793 1043 K HN 0.675 nan 8.250 nan 0.000 0.494 1044 G N 1.285 110.127 108.800 0.069 0.000 2.179 1044 G HA2 -0.245 3.716 3.960 0.003 0.000 0.220 1044 G HA3 -0.245 3.716 3.960 0.003 0.000 0.220 1044 G C -0.265 174.831 174.900 0.328 0.000 0.990 1044 G CA -0.404 44.807 45.100 0.186 0.000 0.646 1044 G HN 0.285 nan 8.290 nan 0.000 0.517 1045 Q N -0.344 119.578 119.800 0.204 0.000 2.340 1045 Q HA 0.596 4.937 4.340 0.003 0.000 0.249 1045 Q C 0.057 176.264 176.000 0.345 0.000 0.957 1045 Q CA -0.467 55.480 55.803 0.241 0.000 0.882 1045 Q CB 1.691 30.507 28.738 0.131 0.000 1.235 1045 Q HN 0.378 nan 8.270 nan 0.000 0.439 1046 L N 2.428 123.771 121.223 0.199 0.000 2.312 1046 L HA 0.340 4.681 4.340 0.003 0.000 0.281 1046 L C -1.190 175.719 176.870 0.064 0.000 1.070 1046 L CA -0.088 54.659 54.840 -0.155 0.000 0.805 1046 L CB 0.888 42.794 42.059 -0.256 0.000 1.174 1046 L HN 0.565 nan 8.230 nan 0.000 0.434 1047 L N 6.194 127.344 121.223 -0.122 0.000 2.265 1047 L HA 0.527 4.869 4.340 0.003 0.000 0.288 1047 L C -1.133 175.547 176.870 -0.316 0.000 1.058 1047 L CA -0.506 54.081 54.840 -0.422 0.000 0.809 1047 L CB 1.277 42.899 42.059 -0.727 0.000 1.179 1047 L HN 0.475 nan 8.230 nan 0.000 0.429 1048 V N 3.577 123.372 119.914 -0.198 0.000 2.555 1048 V HA 0.561 4.682 4.120 0.003 0.000 0.302 1048 V C 0.254 176.409 176.094 0.102 0.000 1.038 1048 V CA -0.435 61.825 62.300 -0.067 0.000 0.887 1048 V CB 2.157 33.988 31.823 0.015 0.000 0.991 1048 V HN 0.890 nan 8.190 nan 0.000 0.434 1049 T N 2.012 116.608 114.554 0.069 0.000 2.916 1049 T HA 0.720 5.072 4.350 0.003 0.000 0.292 1049 T C -0.653 173.966 174.700 -0.135 0.000 1.064 1049 T CA -0.937 61.168 62.100 0.008 0.000 1.011 1049 T CB 2.224 71.033 68.868 -0.099 0.000 1.152 1049 T HN 0.601 nan 8.240 nan 0.000 0.510 1050 R N 0.681 120.925 120.500 -0.426 0.000 2.439 1050 R HA 0.409 4.750 4.340 0.003 0.000 0.310 1050 R C -0.191 175.901 176.300 -0.347 0.000 0.955 1050 R CA -0.791 54.904 56.100 -0.676 0.000 0.853 1050 R CB 1.030 30.498 30.300 -1.387 0.000 1.171 1050 R HN 0.676 nan 8.270 nan 0.000 0.449 1051 R N 2.309 122.682 120.500 -0.211 0.000 2.522 1051 R HA 0.094 4.435 4.340 0.003 0.000 0.284 1051 R C 0.118 176.358 176.300 -0.101 0.000 1.032 1051 R CA 0.104 56.153 56.100 -0.085 0.000 1.049 1051 R CB 0.510 30.829 30.300 0.032 0.000 0.956 1051 R HN 0.566 nan 8.270 nan 0.000 0.422 1052 A N 3.485 126.266 122.820 -0.066 0.000 2.520 1052 A HA 0.006 4.327 4.320 0.003 0.000 0.235 1052 A C 1.460 179.023 177.584 -0.035 0.000 1.065 1052 A CA -0.302 51.699 52.037 -0.060 0.000 0.764 1052 A CB 0.131 19.109 19.000 -0.037 0.000 1.002 1052 A HN 0.877 nan 8.150 nan 0.000 0.502 1053 L N 1.945 123.142 121.223 -0.042 0.000 2.351 1053 L HA -0.207 4.135 4.340 0.003 0.000 0.220 1053 L C 2.299 179.167 176.870 -0.003 0.000 1.127 1053 L CA 1.631 56.455 54.840 -0.026 0.000 0.786 1053 L CB -0.429 41.613 42.059 -0.029 0.000 0.914 1053 L HN 0.899 nan 8.230 nan 0.000 0.443 1054 S N -2.791 112.912 115.700 0.004 0.000 2.556 1054 S HA 0.112 4.583 4.470 0.003 0.000 0.216 1054 S C 0.817 175.447 174.600 0.050 0.000 0.970 1054 S CA -0.491 57.723 58.200 0.022 0.000 0.912 1054 S CB 0.063 63.272 63.200 0.015 0.000 0.790 1054 S HN 0.064 nan 8.310 nan 0.000 0.504 1055 K N 2.298 122.730 120.400 0.055 0.000 2.380 1055 K HA 0.175 4.496 4.320 0.003 0.000 0.267 1055 K C 1.005 177.663 176.600 0.097 0.000 0.990 1055 K CA -0.070 56.270 56.287 0.087 0.000 0.946 1055 K CB 0.581 33.143 32.500 0.102 0.000 0.937 1055 K HN 0.214 nan 8.250 nan 0.000 0.491 1056 K N 0.606 121.077 120.400 0.117 0.000 2.062 1056 K HA -0.017 4.305 4.320 0.003 0.000 0.205 1056 K C 0.261 176.889 176.600 0.047 0.000 1.051 1056 K CA 0.895 57.237 56.287 0.092 0.000 0.941 1056 K CB 0.237 32.785 32.500 0.081 0.000 0.719 1056 K HN 0.620 nan 8.250 nan 0.000 0.440 1057 A N 0.123 123.010 122.820 0.111 0.000 2.317 1057 A HA 0.324 4.645 4.320 0.003 0.000 0.327 1057 A C -0.771 177.033 177.584 0.366 0.000 1.178 1057 A CA -0.534 51.601 52.037 0.163 0.000 0.817 1057 A CB 0.149 19.386 19.000 0.395 0.000 1.189 1057 A HN 0.501 nan 8.150 nan 0.000 0.489 1058 W N -0.447 120.923 121.300 0.116 0.000 5.770 1058 W HA -0.121 4.540 4.660 0.003 0.000 0.389 1058 W C -2.271 174.271 176.519 0.039 0.000 1.469 1058 W CA 0.186 57.586 57.345 0.091 0.000 0.975 1058 W CB -2.375 27.177 29.460 0.154 0.000 2.622 1058 W HN 0.479 nan 8.180 nan 0.000 1.500 1059 P HA 0.167 nan 4.420 nan 0.000 0.265 1059 P C 0.957 178.272 177.300 0.024 0.000 1.187 1059 P CA 2.155 65.290 63.100 0.059 0.000 0.766 1059 P CB 0.307 32.018 31.700 0.017 0.000 0.820 1060 G N 1.352 110.132 108.800 -0.032 0.000 2.390 1060 G HA2 -0.195 3.767 3.960 0.003 0.000 0.299 1060 G HA3 -0.195 3.767 3.960 0.003 0.000 0.299 1060 G C -0.066 174.760 174.900 -0.124 0.000 1.002 1060 G CA -0.113 44.921 45.100 -0.110 0.000 0.979 1060 G HN 0.484 nan 8.290 nan 0.000 0.513 1061 V N -0.255 119.607 119.914 -0.087 0.000 2.459 1061 V HA 0.607 4.728 4.120 0.003 0.000 0.295 1061 V C 0.396 176.400 176.094 -0.150 0.000 1.029 1061 V CA -1.124 61.148 62.300 -0.046 0.000 0.874 1061 V CB 1.343 33.231 31.823 0.109 0.000 0.985 1061 V HN 0.370 nan 8.190 nan 0.000 0.438 1062 W N 2.986 124.230 121.300 -0.093 0.000 2.216 1062 W HA 0.535 5.196 4.660 0.003 0.000 0.326 1062 W C 0.768 177.245 176.519 -0.070 0.000 1.319 1062 W CA 0.704 58.005 57.345 -0.075 0.000 1.213 1062 W CB 1.042 30.441 29.460 -0.101 0.000 1.171 1062 W HN 0.638 nan 8.180 nan 0.000 0.557 1063 T N 2.143 116.780 114.554 0.138 0.000 2.665 1063 T HA 0.212 4.564 4.350 0.003 0.000 0.303 1063 T C -0.579 174.002 174.700 -0.198 0.000 1.334 1063 T CA -1.025 61.019 62.100 -0.094 0.000 1.011 1063 T CB 0.441 69.232 68.868 -0.128 0.000 1.573 1063 T HN 0.462 nan 8.240 nan 0.000 0.492 1064 N N 1.444 119.894 118.700 -0.416 0.000 2.503 1064 N HA 0.150 4.892 4.740 0.003 0.000 0.267 1064 N C 1.116 176.353 175.510 -0.456 0.000 1.214 1064 N CA 0.101 52.671 53.050 -0.800 0.000 0.959 1064 N CB 0.861 38.389 38.487 -1.599 0.000 1.142 1064 N HN 0.562 nan 8.380 nan 0.000 0.455 1065 S N 0.279 115.702 115.700 -0.460 0.000 2.402 1065 S HA -0.196 4.276 4.470 0.003 0.000 0.281 1065 S C 0.784 175.289 174.600 -0.157 0.000 1.097 1065 S CA 1.596 59.639 58.200 -0.263 0.000 1.368 1065 S CB -0.416 62.663 63.200 -0.201 0.000 1.255 1065 S HN 0.614 nan 8.310 nan 0.000 0.450 1066 V N 0.125 119.978 119.914 -0.103 0.000 2.888 1066 V HA 0.614 4.736 4.120 0.003 0.000 0.309 1066 V C -0.189 175.845 176.094 -0.099 0.000 1.114 1066 V CA -0.754 61.520 62.300 -0.044 0.000 0.940 1066 V CB 1.564 33.424 31.823 0.061 0.000 1.021 1066 V HN 0.872 nan 8.190 nan 0.000 0.426 1067 C N 1.116 120.238 119.300 -0.297 0.000 3.236 1067 C HA 1.116 5.578 4.460 0.003 0.000 0.312 1067 C C 0.263 174.680 174.990 -0.956 0.000 1.374 1067 C CA 0.077 58.643 59.018 -0.752 0.000 1.455 1067 C CB 1.215 28.541 27.740 -0.689 0.000 1.834 1067 C HN 1.796 nan 8.230 nan 0.000 0.460 1068 G N -0.014 107.924 108.800 -1.437 0.000 2.336 1068 G HA2 0.557 4.519 3.960 0.003 0.000 0.286 1068 G HA3 0.557 4.519 3.960 0.003 0.000 0.286 1068 G C -2.302 172.071 174.900 -0.878 0.000 1.269 1068 G CA -0.724 43.790 45.100 -0.977 0.000 0.873 1068 G HN 1.084 nan 8.290 nan 0.000 0.494 1069 H N 0.382 119.460 119.070 0.012 0.000 2.658 1069 H HA 0.569 5.127 4.556 0.003 0.000 0.337 1069 H C -2.590 172.841 175.328 0.172 0.000 1.009 1069 H CA -1.468 54.659 56.048 0.131 0.000 1.231 1069 H CB 1.921 31.741 29.762 0.098 0.000 1.508 1069 H HN 0.312 nan 8.280 nan 0.000 0.517 1070 P HA 0.020 nan 4.420 nan 0.000 0.271 1070 P C -0.371 176.961 177.300 0.054 0.000 1.216 1070 P CA -0.401 62.785 63.100 0.143 0.000 0.776 1070 P CB 0.785 32.560 31.700 0.125 0.000 0.881 1071 Q N 1.539 121.324 119.800 -0.025 0.000 2.230 1071 Q HA 0.262 4.604 4.340 0.003 0.000 0.248 1071 Q C 0.206 176.266 176.000 0.100 0.000 0.915 1071 Q CA -0.827 54.910 55.803 -0.110 0.000 0.900 1071 Q CB 0.733 29.383 28.738 -0.148 0.000 1.229 1071 Q HN 0.514 nan 8.270 nan 0.000 0.439 1072 L N 1.669 123.095 121.223 0.340 0.000 2.706 1072 L HA -0.137 4.205 4.340 0.003 0.000 0.282 1072 L C 1.006 177.948 176.870 0.121 0.000 1.219 1072 L CA 1.727 56.701 54.840 0.224 0.000 0.935 1072 L CB -0.317 41.860 42.059 0.196 0.000 1.204 1072 L HN 1.066 nan 8.230 nan 0.000 0.491 1073 G N 3.021 111.866 108.800 0.075 0.000 2.176 1073 G HA2 -0.271 3.690 3.960 0.003 0.000 0.253 1073 G HA3 -0.271 3.690 3.960 0.003 0.000 0.253 1073 G C 0.189 175.107 174.900 0.030 0.000 0.979 1073 G CA 0.337 45.465 45.100 0.046 0.000 0.641 1073 G HN 0.673 nan 8.290 nan 0.000 0.530 1074 E N 1.184 121.400 120.200 0.027 0.000 2.191 1074 E HA 0.582 4.934 4.350 0.003 0.000 0.278 1074 E C 0.894 177.484 176.600 -0.018 0.000 0.972 1074 E CA 0.023 56.420 56.400 -0.005 0.000 0.804 1074 E CB 0.898 30.587 29.700 -0.017 0.000 1.110 1074 E HN 0.433 nan 8.360 nan 0.000 0.394 1075 S N 3.596 119.269 115.700 -0.044 0.000 2.593 1075 S HA 0.131 4.603 4.470 0.003 0.000 0.269 1075 S C 0.898 175.417 174.600 -0.135 0.000 1.334 1075 S CA -0.679 57.487 58.200 -0.057 0.000 1.015 1075 S CB 0.996 64.162 63.200 -0.057 0.000 0.912 1075 S HN 0.599 nan 8.310 nan 0.000 0.541 1076 N N 1.945 120.560 118.700 -0.142 0.000 2.166 1076 N HA -0.119 4.623 4.740 0.003 0.000 0.186 1076 N C 1.727 176.829 175.510 -0.681 0.000 1.019 1076 N CA 1.470 54.329 53.050 -0.319 0.000 0.856 1076 N CB -0.395 38.033 38.487 -0.097 0.000 0.993 1076 N HN 0.816 nan 8.380 nan 0.000 0.426 1077 E N 1.047 120.915 120.200 -0.553 0.000 2.106 1077 E HA -0.141 4.211 4.350 0.003 0.000 0.192 1077 E C 0.838 177.196 176.600 -0.404 0.000 0.984 1077 E CA 0.908 56.977 56.400 -0.553 0.000 0.806 1077 E CB -0.519 29.006 29.700 -0.291 0.000 0.750 1077 E HN 0.276 nan 8.360 nan 0.000 0.458 1078 D N 1.294 121.524 120.400 -0.283 0.000 2.219 1078 D HA 0.003 4.644 4.640 0.003 0.000 0.205 1078 D C 1.843 177.990 176.300 -0.255 0.000 0.970 1078 D CA 1.383 55.260 54.000 -0.205 0.000 0.851 1078 D CB -0.104 40.620 40.800 -0.127 0.000 0.943 1078 D HN 0.273 nan 8.370 nan 0.000 0.488 1079 A N 0.407 122.998 122.820 -0.381 0.000 1.897 1079 A HA -0.099 4.223 4.320 0.003 0.000 0.215 1079 A C 2.489 179.677 177.584 -0.660 0.000 1.181 1079 A CA 0.886 52.663 52.037 -0.434 0.000 0.620 1079 A CB -0.653 18.056 19.000 -0.484 0.000 0.821 1079 A HN 0.123 nan 8.150 nan 0.000 0.443 1080 V N 0.364 119.685 119.914 -0.989 0.000 2.287 1080 V HA -0.291 3.831 4.120 0.003 0.000 0.248 1080 V C 2.415 178.363 176.094 -0.243 0.000 1.053 1080 V CA 2.143 64.002 62.300 -0.735 0.000 1.027 1080 V CB -0.690 30.767 31.823 -0.610 0.000 0.646 1080 V HN 0.576 nan 8.190 nan 0.000 0.447 1081 I N -0.433 120.008 120.570 -0.214 0.000 2.361 1081 I HA -0.258 3.914 4.170 0.003 0.000 0.251 1081 I C 2.716 178.809 176.117 -0.039 0.000 1.133 1081 I CA 1.691 62.936 61.300 -0.091 0.000 1.413 1081 I CB -0.351 37.596 38.000 -0.088 0.000 1.073 1081 I HN 0.252 nan 8.210 nan 0.000 0.424 1082 R N 0.750 121.217 120.500 -0.056 0.000 2.062 1082 R HA -0.113 4.229 4.340 0.003 0.000 0.229 1082 R C 2.494 178.845 176.300 0.085 0.000 1.128 1082 R CA 1.096 57.199 56.100 0.005 0.000 0.960 1082 R CB 0.006 30.291 30.300 -0.024 0.000 0.855 1082 R HN 0.117 nan 8.270 nan 0.000 0.432 1083 R N 0.264 120.837 120.500 0.122 0.000 2.092 1083 R HA -0.071 4.271 4.340 0.003 0.000 0.231 1083 R C 2.337 178.733 176.300 0.159 0.000 1.119 1083 R CA 1.217 57.442 56.100 0.208 0.000 0.970 1083 R CB -1.263 29.223 30.300 0.310 0.000 0.864 1083 R HN 0.358 nan 8.270 nan 0.000 0.440 1084 C N 0.383 119.747 119.300 0.107 0.000 2.413 1084 C HA -0.061 4.401 4.460 0.003 0.000 0.277 1084 C C 2.754 177.774 174.990 0.051 0.000 1.265 1084 C CA 0.631 59.688 59.018 0.064 0.000 1.752 1084 C CB -0.777 26.994 27.740 0.050 0.000 1.998 1084 C HN 0.456 nan 8.230 nan 0.000 0.489 1085 R N -1.164 119.378 120.500 0.070 0.000 2.062 1085 R HA -0.080 4.261 4.340 0.003 0.000 0.229 1085 R C 2.247 178.598 176.300 0.086 0.000 1.128 1085 R CA 1.453 57.592 56.100 0.066 0.000 0.960 1085 R CB -0.529 29.813 30.300 0.069 0.000 0.855 1085 R HN 0.607 nan 8.270 nan 0.000 0.432 1086 Y N 1.882 122.186 120.300 0.007 0.000 2.145 1086 Y HA -0.183 4.368 4.550 0.003 0.000 0.286 1086 Y C 1.726 177.627 175.900 0.000 0.000 1.145 1086 Y CA 1.709 59.813 58.100 0.007 0.000 1.148 1086 Y CB 0.111 38.580 38.460 0.015 0.000 0.981 1086 Y HN 0.047 nan 8.280 nan 0.000 0.507 1087 E N -0.756 119.423 120.200 -0.034 0.000 2.190 1087 E HA 0.024 4.376 4.350 0.003 0.000 0.191 1087 E C 1.511 178.036 176.600 -0.126 0.000 0.978 1087 E CA 0.993 57.319 56.400 -0.122 0.000 0.839 1087 E CB 0.139 29.840 29.700 0.001 0.000 0.787 1087 E HN 0.448 nan 8.360 nan 0.000 0.473 1088 L N -1.004 120.167 121.223 -0.087 0.000 2.858 1088 L HA 0.331 4.673 4.340 0.003 0.000 0.251 1088 L C 1.181 178.005 176.870 -0.076 0.000 1.149 1088 L CA 0.042 54.819 54.840 -0.106 0.000 0.955 1088 L CB 0.654 42.644 42.059 -0.116 0.000 1.289 1088 L HN 0.152 nan 8.230 nan 0.000 0.542 1089 G N 1.728 110.497 108.800 -0.052 0.000 2.296 1089 G HA2 -0.282 3.680 3.960 0.003 0.000 0.282 1089 G HA3 -0.282 3.680 3.960 0.003 0.000 0.282 1089 G C 0.046 174.944 174.900 -0.004 0.000 1.014 1089 G CA 0.813 45.898 45.100 -0.025 0.000 0.812 1089 G HN 0.219 nan 8.290 nan 0.000 0.508 1090 V N -0.643 119.273 119.914 0.002 0.000 2.732 1090 V HA 0.721 4.843 4.120 0.003 0.000 0.310 1090 V C -0.164 175.953 176.094 0.038 0.000 1.053 1090 V CA -1.050 61.265 62.300 0.026 0.000 0.957 1090 V CB 1.836 33.679 31.823 0.033 0.000 1.018 1090 V HN 0.266 nan 8.190 nan 0.000 0.452 1091 E N 5.025 125.254 120.200 0.048 0.000 2.214 1091 E HA 0.552 4.904 4.350 0.003 0.000 0.274 1091 E C -0.605 176.033 176.600 0.064 0.000 0.977 1091 E CA -0.257 56.171 56.400 0.046 0.000 0.827 1091 E CB 2.174 31.897 29.700 0.040 0.000 1.130 1091 E HN 0.746 nan 8.360 nan 0.000 0.394 1092 I N -2.472 118.135 120.570 0.061 0.000 2.969 1092 I HA 0.493 4.665 4.170 0.003 0.000 0.307 1092 I C 0.248 176.412 176.117 0.077 0.000 1.149 1092 I CA -1.017 60.334 61.300 0.085 0.000 1.008 1092 I CB 2.062 40.121 38.000 0.098 0.000 1.232 1092 I HN 0.354 nan 8.210 nan 0.000 0.435 1093 T N 0.467 115.083 114.554 0.103 0.000 2.802 1093 T HA 0.335 4.687 4.350 0.003 0.000 0.305 1093 T C -2.518 172.238 174.700 0.093 0.000 1.053 1093 T CA -1.168 60.987 62.100 0.092 0.000 1.058 1093 T CB -0.166 68.770 68.868 0.113 0.000 0.988 1093 T HN 0.516 nan 8.240 nan 0.000 0.539 1094 P HA 0.210 nan 4.420 nan 0.000 0.257 1094 P C -2.302 175.067 177.300 0.116 0.000 1.189 1094 P CA -0.754 62.385 63.100 0.066 0.000 0.780 1094 P CB -0.676 31.057 31.700 0.054 0.000 0.772 1095 P HA 0.020 nan 4.420 nan 0.000 0.267 1095 P C -0.448 177.006 177.300 0.258 0.000 1.200 1095 P CA 0.302 63.495 63.100 0.155 0.000 0.772 1095 P CB 0.501 32.186 31.700 -0.026 0.000 0.855 1096 E N 0.103 120.540 120.200 0.394 0.000 2.292 1096 E HA 0.427 4.779 4.350 0.003 0.000 0.272 1096 E C -0.866 175.961 176.600 0.379 0.000 0.881 1096 E CA -1.121 55.513 56.400 0.390 0.000 0.754 1096 E CB 1.324 31.215 29.700 0.318 0.000 1.201 1096 E HN 0.123 nan 8.360 nan 0.000 0.425 1097 S N 2.311 118.151 115.700 0.233 0.000 2.573 1097 S HA -0.001 4.470 4.470 0.003 0.000 0.297 1097 S C 0.648 175.218 174.600 -0.049 0.000 1.280 1097 S CA -0.020 58.100 58.200 -0.134 0.000 1.061 1097 S CB 0.098 63.215 63.200 -0.137 0.000 0.812 1097 S HN 0.588 nan 8.310 nan 0.000 0.500 1098 I N 3.452 123.938 120.570 -0.139 0.000 3.971 1098 I HA 0.239 4.410 4.170 0.003 0.000 0.303 1098 I C -0.374 175.729 176.117 -0.023 0.000 1.233 1098 I CA 0.564 61.820 61.300 -0.074 0.000 1.346 1098 I CB 0.130 38.046 38.000 -0.140 0.000 1.273 1098 I HN 0.757 nan 8.210 nan 0.000 0.448 1099 Y N 2.808 122.987 120.300 -0.202 0.000 2.441 1099 Y HA 0.393 4.945 4.550 0.003 0.000 0.345 1099 Y C -2.343 173.505 175.900 -0.087 0.000 1.129 1099 Y CA -2.995 55.032 58.100 -0.123 0.000 1.333 1099 Y CB 0.729 39.113 38.460 -0.126 0.000 1.104 1099 Y HN -0.102 nan 8.280 nan 0.000 0.551 1100 P HA -0.119 nan 4.420 nan 0.000 0.214 1100 P C 0.554 177.872 177.300 0.030 0.000 1.163 1100 P CA 2.001 65.112 63.100 0.018 0.000 0.889 1100 P CB 0.528 32.252 31.700 0.041 0.000 0.790 1101 D N -1.986 118.487 120.400 0.122 0.000 2.325 1101 D HA 0.032 4.674 4.640 0.003 0.000 0.225 1101 D C 0.241 176.501 176.300 -0.067 0.000 1.096 1101 D CA -0.196 53.842 54.000 0.064 0.000 0.844 1101 D CB -0.786 40.100 40.800 0.143 0.000 0.925 1101 D HN 0.115 nan 8.370 nan 0.000 0.513 1102 F N 2.492 122.096 119.950 -0.578 0.000 2.578 1102 F HA 0.121 4.650 4.527 0.003 0.000 0.381 1102 F C 0.559 176.214 175.800 -0.242 0.000 1.069 1102 F CA 0.047 57.589 58.000 -0.764 0.000 1.231 1102 F CB 0.252 38.546 39.000 -1.176 0.000 1.086 1102 F HN -0.291 nan 8.300 nan 0.000 0.564 1103 R N 4.871 124.817 120.500 -0.923 0.000 2.836 1103 R HA 0.578 4.920 4.340 0.003 0.000 0.269 1103 R C -1.758 174.148 176.300 -0.657 0.000 1.010 1103 R CA -0.993 54.705 56.100 -0.671 0.000 0.930 1103 R CB 2.761 32.880 30.300 -0.302 0.000 1.218 1103 R HN 0.748 nan 8.270 nan 0.000 0.473 1104 Y N -1.592 118.390 120.300 -0.530 0.000 2.786 1104 Y HA 0.445 4.997 4.550 0.003 0.000 0.365 1104 Y C -2.130 173.698 175.900 -0.119 0.000 1.171 1104 Y CA -1.190 56.744 58.100 -0.276 0.000 1.214 1104 Y CB 1.260 39.583 38.460 -0.228 0.000 1.411 1104 Y HN 0.614 nan 8.280 nan 0.000 0.485 1105 R N 2.905 123.430 120.500 0.041 0.000 2.533 1105 R HA 0.928 5.270 4.340 0.003 0.000 0.288 1105 R C -1.885 174.595 176.300 0.299 0.000 1.039 1105 R CA -0.332 55.781 56.100 0.021 0.000 0.909 1105 R CB 1.848 32.149 30.300 0.001 0.000 1.195 1105 R HN 1.370 nan 8.270 nan 0.000 0.438 1106 A N 1.972 125.041 122.820 0.415 0.000 2.593 1106 A HA 0.706 5.028 4.320 0.003 0.000 0.290 1106 A C -1.304 176.631 177.584 0.585 0.000 1.126 1106 A CA -0.681 51.672 52.037 0.527 0.000 0.695 1106 A CB 2.303 21.692 19.000 0.648 0.000 1.290 1106 A HN 0.545 nan 8.150 nan 0.000 0.414 1107 T N 2.044 116.893 114.554 0.491 0.000 2.809 1107 T HA 0.481 4.833 4.350 0.003 0.000 0.284 1107 T C -0.545 174.176 174.700 0.035 0.000 0.992 1107 T CA -0.411 61.831 62.100 0.237 0.000 0.957 1107 T CB 0.990 69.931 68.868 0.121 0.000 0.942 1107 T HN 0.838 nan 8.240 nan 0.000 0.439 1108 D N 3.387 123.384 120.400 -0.671 0.000 2.384 1108 D HA 0.138 4.780 4.640 0.003 0.000 0.244 1108 D C -1.639 174.360 176.300 -0.501 0.000 1.251 1108 D CA -1.832 51.419 54.000 -1.249 0.000 0.961 1108 D CB 0.317 39.825 40.800 -2.154 0.000 1.116 1108 D HN 0.113 nan 8.370 nan 0.000 0.484 1109 P HA -0.111 nan 4.420 nan 0.000 0.218 1109 P C 0.821 178.028 177.300 -0.156 0.000 1.146 1109 P CA 1.916 64.903 63.100 -0.187 0.000 0.813 1109 P CB 0.012 31.629 31.700 -0.138 0.000 0.778 1110 S N -3.524 112.057 115.700 -0.199 0.000 2.554 1110 S HA 0.473 4.945 4.470 0.003 0.000 0.226 1110 S C 1.436 175.966 174.600 -0.117 0.000 0.980 1110 S CA 0.246 58.367 58.200 -0.132 0.000 0.939 1110 S CB -0.177 62.955 63.200 -0.113 0.000 0.832 1110 S HN 0.270 nan 8.310 nan 0.000 0.486 1111 G N 1.297 110.014 108.800 -0.138 0.000 2.218 1111 G HA2 -0.166 3.796 3.960 0.003 0.000 0.216 1111 G HA3 -0.166 3.796 3.960 0.003 0.000 0.216 1111 G C -0.060 174.786 174.900 -0.090 0.000 0.994 1111 G CA -0.209 44.837 45.100 -0.090 0.000 0.637 1111 G HN 0.436 nan 8.290 nan 0.000 0.505 1112 I N 2.133 122.613 120.570 -0.150 0.000 2.598 1112 I HA 0.336 4.508 4.170 0.003 0.000 0.284 1112 I C 0.955 177.053 176.117 -0.031 0.000 1.140 1112 I CA -0.301 60.941 61.300 -0.097 0.000 1.420 1112 I CB 0.729 38.653 38.000 -0.128 0.000 1.387 1112 I HN -0.049 nan 8.210 nan 0.000 0.553 1113 V N 6.436 126.414 119.914 0.107 0.000 2.630 1113 V HA 0.432 4.553 4.120 0.003 0.000 0.305 1113 V C 0.193 176.500 176.094 0.357 0.000 1.046 1113 V CA -0.779 61.656 62.300 0.225 0.000 0.934 1113 V CB 2.315 34.217 31.823 0.132 0.000 1.003 1113 V HN 0.605 nan 8.190 nan 0.000 0.451 1114 E N 3.046 123.509 120.200 0.438 0.000 2.210 1114 E HA 0.413 4.765 4.350 0.003 0.000 0.266 1114 E C -1.144 175.437 176.600 -0.031 0.000 0.883 1114 E CA -0.385 56.211 56.400 0.328 0.000 0.761 1114 E CB 2.144 32.092 29.700 0.413 0.000 1.156 1114 E HN 0.745 nan 8.360 nan 0.000 0.412 1115 N N 2.855 121.453 118.700 -0.170 0.000 2.577 1115 N HA 0.213 4.955 4.740 0.003 0.000 0.275 1115 N C -1.270 173.875 175.510 -0.607 0.000 1.091 1115 N CA -0.063 52.789 53.050 -0.329 0.000 0.843 1115 N CB 1.056 39.471 38.487 -0.120 0.000 1.295 1115 N HN 0.296 nan 8.380 nan 0.000 0.530 1116 E N 1.113 120.843 120.200 -0.782 0.000 2.416 1116 E HA 0.368 4.720 4.350 0.003 0.000 0.273 1116 E C -1.186 175.123 176.600 -0.485 0.000 0.935 1116 E CA -0.964 55.014 56.400 -0.705 0.000 0.784 1116 E CB 2.828 32.117 29.700 -0.686 0.000 1.301 1116 E HN 0.052 nan 8.360 nan 0.000 0.454 1117 V N 1.482 121.209 119.914 -0.312 0.000 2.275 1117 V HA 0.139 4.260 4.120 0.003 0.000 0.272 1117 V C -0.788 175.232 176.094 -0.123 0.000 1.028 1117 V CA -0.514 61.664 62.300 -0.204 0.000 0.810 1117 V CB 0.861 32.618 31.823 -0.111 0.000 1.043 1117 V HN 0.773 nan 8.190 nan 0.000 0.453 1118 C N 8.525 127.745 119.300 -0.134 0.000 2.185 1118 C HA 0.474 4.935 4.460 0.003 0.000 0.357 1118 C C -2.262 172.837 174.990 0.183 0.000 1.053 1118 C CA -2.120 56.941 59.018 0.071 0.000 1.552 1118 C CB -0.171 27.693 27.740 0.206 0.000 1.679 1118 C HN 0.607 nan 8.230 nan 0.000 0.453 1119 P HA 0.130 nan 4.420 nan 0.000 0.265 1119 P C -0.679 176.676 177.300 0.093 0.000 1.193 1119 P CA 0.408 63.546 63.100 0.063 0.000 0.765 1119 P CB 0.624 32.404 31.700 0.134 0.000 0.823 1120 V N 4.672 124.509 119.914 -0.130 0.000 2.483 1120 V HA 0.494 4.616 4.120 0.003 0.000 0.295 1120 V C -0.070 175.873 176.094 -0.251 0.000 1.035 1120 V CA -0.173 62.139 62.300 0.020 0.000 0.896 1120 V CB 0.692 32.547 31.823 0.054 0.000 0.986 1120 V HN 0.370 nan 8.190 nan 0.000 0.447 1121 F N 1.429 121.494 119.950 0.191 0.000 2.654 1121 F HA 0.928 5.457 4.527 0.003 0.000 0.334 1121 F C 0.318 176.167 175.800 0.082 0.000 1.078 1121 F CA -0.838 57.235 58.000 0.123 0.000 0.986 1121 F CB 1.939 41.005 39.000 0.111 0.000 1.362 1121 F HN 0.608 nan 8.300 nan 0.000 0.498 1122 A N 0.305 123.218 122.820 0.155 0.000 2.515 1122 A HA 0.991 5.313 4.320 0.003 0.000 0.298 1122 A C -1.485 176.084 177.584 -0.025 0.000 1.059 1122 A CA -0.179 51.738 52.037 -0.199 0.000 0.698 1122 A CB 1.585 19.900 19.000 -1.141 0.000 1.289 1122 A HN 1.444 nan 8.150 nan 0.000 0.404 1123 A N 0.688 123.589 122.820 0.134 0.000 2.557 1123 A HA 0.897 5.219 4.320 0.003 0.000 0.292 1123 A C -1.128 176.734 177.584 0.463 0.000 1.139 1123 A CA -0.691 51.581 52.037 0.391 0.000 0.665 1123 A CB 1.063 20.213 19.000 0.251 0.000 1.285 1123 A HN 0.831 nan 8.150 nan 0.000 0.433 1124 R N 0.434 121.158 120.500 0.375 0.000 2.562 1124 R HA 0.620 4.962 4.340 0.003 0.000 0.298 1124 R C -0.211 176.225 176.300 0.227 0.000 0.961 1124 R CA 0.267 56.561 56.100 0.324 0.000 0.881 1124 R CB 1.580 32.025 30.300 0.243 0.000 1.159 1124 R HN 0.921 nan 8.270 nan 0.000 0.450 1125 T N -0.987 113.707 114.554 0.233 0.000 2.884 1125 T HA 0.182 4.534 4.350 0.003 0.000 0.298 1125 T C 0.940 175.711 174.700 0.119 0.000 0.998 1125 T CA -0.200 62.009 62.100 0.182 0.000 1.124 1125 T CB 1.194 70.210 68.868 0.247 0.000 0.931 1125 T HN 0.722 nan 8.240 nan 0.000 0.531 1126 T N -1.785 112.823 114.554 0.091 0.000 3.040 1126 T HA 0.368 4.719 4.350 0.003 0.000 0.266 1126 T C 0.535 175.264 174.700 0.049 0.000 1.005 1126 T CA -0.003 62.133 62.100 0.060 0.000 0.906 1126 T CB -0.129 68.770 68.868 0.052 0.000 1.082 1126 T HN 0.919 nan 8.240 nan 0.000 0.531 1127 S N 0.336 116.073 115.700 0.060 0.000 2.588 1127 S HA 0.840 5.311 4.470 0.003 0.000 0.275 1127 S C -0.215 174.426 174.600 0.068 0.000 1.130 1127 S CA -0.787 57.444 58.200 0.052 0.000 0.855 1127 S CB 1.374 64.600 63.200 0.043 0.000 1.116 1127 S HN 0.589 nan 8.310 nan 0.000 0.472 1128 A N 1.346 124.203 122.820 0.062 0.000 2.406 1128 A HA 0.554 4.876 4.320 0.003 0.000 0.243 1128 A C 0.187 177.813 177.584 0.070 0.000 1.082 1128 A CA -0.509 51.576 52.037 0.081 0.000 0.786 1128 A CB -0.335 18.707 19.000 0.071 0.000 1.029 1128 A HN 0.839 nan 8.150 nan 0.000 0.495 1129 L N 1.038 122.305 121.223 0.074 0.000 2.397 1129 L HA 0.274 4.616 4.340 0.003 0.000 0.271 1129 L C -0.000 176.870 176.870 0.000 0.000 1.148 1129 L CA -0.143 54.692 54.840 -0.008 0.000 0.825 1129 L CB 0.578 42.547 42.059 -0.149 0.000 1.117 1129 L HN 0.619 nan 8.230 nan 0.000 0.456 1130 Q N 3.989 123.773 119.800 -0.025 0.000 3.090 1130 Q HA 0.367 4.709 4.340 0.003 0.000 0.241 1130 Q C -0.544 175.430 176.000 -0.044 0.000 0.958 1130 Q CA -0.516 55.279 55.803 -0.013 0.000 0.715 1130 Q CB 1.490 30.223 28.738 -0.008 0.000 1.298 1130 Q HN 0.442 nan 8.270 nan 0.000 0.468 1131 I N 1.556 122.104 120.570 -0.036 0.000 2.815 1131 I HA -0.072 4.099 4.170 0.003 0.000 0.291 1131 I C 0.960 177.034 176.117 -0.072 0.000 1.209 1131 I CA 0.375 61.644 61.300 -0.052 0.000 1.431 1131 I CB 0.139 38.151 38.000 0.021 0.000 1.351 1131 I HN 0.334 nan 8.210 nan 0.000 0.585 1132 N N 5.992 124.622 118.700 -0.118 0.000 2.589 1132 N HA 0.012 4.754 4.740 0.003 0.000 0.232 1132 N C 0.846 176.287 175.510 -0.115 0.000 1.015 1132 N CA -0.445 52.507 53.050 -0.163 0.000 0.931 1132 N CB 0.545 38.843 38.487 -0.316 0.000 1.150 1132 N HN 0.503 nan 8.380 nan 0.000 0.512 1133 D N 1.743 122.098 120.400 -0.076 0.000 2.389 1133 D HA -0.187 4.455 4.640 0.003 0.000 0.221 1133 D C 0.045 176.314 176.300 -0.053 0.000 0.974 1133 D CA 0.774 54.742 54.000 -0.054 0.000 0.923 1133 D CB 0.315 41.093 40.800 -0.037 0.000 0.892 1133 D HN 0.444 nan 8.370 nan 0.000 0.518 1134 D N 0.042 120.403 120.400 -0.066 0.000 2.289 1134 D HA -0.041 4.601 4.640 0.003 0.000 0.207 1134 D C 1.507 177.793 176.300 -0.023 0.000 0.966 1134 D CA 0.553 54.530 54.000 -0.038 0.000 0.868 1134 D CB 0.496 41.278 40.800 -0.031 0.000 0.943 1134 D HN 0.347 nan 8.370 nan 0.000 0.514 1135 E N -0.159 120.010 120.200 -0.051 0.000 2.306 1135 E HA 0.115 4.467 4.350 0.003 0.000 0.201 1135 E C 0.847 177.420 176.600 -0.045 0.000 0.874 1135 E CA 0.270 56.655 56.400 -0.025 0.000 0.972 1135 E CB 1.289 30.972 29.700 -0.028 0.000 0.957 1135 E HN 0.011 nan 8.360 nan 0.000 0.492 1139 Y N -1.048 119.259 120.300 0.012 0.000 2.662 1139 Y HA 0.701 5.253 4.550 0.002 0.000 0.334 1139 Y C -1.994 173.975 175.900 0.114 0.000 1.185 1139 Y CA -0.804 57.334 58.100 0.062 0.000 1.074 1139 Y CB 0.930 39.293 38.460 -0.163 0.000 1.330 1139 Y HN 0.162 nan 8.280 nan 0.000 0.458 1140 Q N 1.571 121.540 119.800 0.281 0.000 2.331 1140 Q HA 0.284 4.626 4.340 0.003 0.000 0.272 1140 Q C -2.162 173.876 176.000 0.063 0.000 1.062 1140 Q CA -0.454 55.417 55.803 0.112 0.000 0.806 1140 Q CB 2.912 31.645 28.738 -0.009 0.000 1.312 1140 Q HN 0.998 nan 8.270 nan 0.000 0.431 1141 W N 2.893 124.288 121.300 0.157 0.000 2.314 1141 W HA 0.507 5.169 4.660 0.002 0.000 0.310 1141 W C 0.190 176.735 176.519 0.043 0.000 1.075 1141 W CA -0.333 57.071 57.345 0.099 0.000 1.253 1141 W CB 0.959 30.490 29.460 0.119 0.000 1.238 1141 W HN 0.665 nan 8.180 nan 0.000 0.440 1142 C N -0.230 119.236 119.300 0.277 0.000 3.295 1142 C HA 0.562 5.024 4.460 0.003 0.000 0.370 1142 C C -0.676 174.391 174.990 0.127 0.000 1.974 1142 C CA -1.049 58.056 59.018 0.144 0.000 1.282 1142 C CB 1.321 29.093 27.740 0.053 0.000 2.380 1142 C HN 0.404 nan 8.230 nan 0.000 0.443 1143 D N 0.871 121.315 120.400 0.074 0.000 2.168 1143 D HA 0.361 5.003 4.640 0.003 0.000 0.246 1143 D C 0.777 177.104 176.300 0.044 0.000 1.050 1143 D CA -0.349 53.696 54.000 0.075 0.000 0.857 1143 D CB 1.804 42.630 40.800 0.044 0.000 1.169 1143 D HN 0.573 nan 8.370 nan 0.000 0.453 1144 L N 3.527 124.809 121.223 0.098 0.000 2.013 1144 L HA -0.239 4.102 4.340 0.003 0.000 0.212 1144 L C 2.039 178.875 176.870 -0.057 0.000 1.073 1144 L CA 2.274 57.161 54.840 0.077 0.000 0.753 1144 L CB -0.729 41.450 42.059 0.199 0.000 0.890 1144 L HN 0.530 nan 8.230 nan 0.000 0.432 1145 A N -0.516 122.243 122.820 -0.100 0.000 1.869 1145 A HA -0.310 4.012 4.320 0.003 0.000 0.218 1145 A C 2.047 179.334 177.584 -0.496 0.000 1.203 1145 A CA 2.271 54.133 52.037 -0.291 0.000 0.638 1145 A CB -1.158 17.715 19.000 -0.211 0.000 0.831 1145 A HN 0.608 nan 8.150 nan 0.000 0.450 1146 D N -0.402 119.838 120.400 -0.265 0.000 2.104 1146 D HA -0.122 4.520 4.640 0.003 0.000 0.194 1146 D C 2.103 178.315 176.300 -0.147 0.000 0.994 1146 D CA 1.602 55.502 54.000 -0.166 0.000 0.830 1146 D CB -0.636 40.136 40.800 -0.046 0.000 0.959 1146 D HN 0.229 nan 8.370 nan 0.000 0.452 1147 V N 1.365 121.196 119.914 -0.139 0.000 2.332 1147 V HA -0.233 3.889 4.120 0.003 0.000 0.248 1147 V C 2.707 178.669 176.094 -0.219 0.000 1.055 1147 V CA 1.175 63.373 62.300 -0.170 0.000 1.038 1147 V CB -0.506 31.246 31.823 -0.118 0.000 0.651 1147 V HN 0.201 nan 8.190 nan 0.000 0.450 1148 L N -0.849 120.258 121.223 -0.193 0.000 2.042 1148 L HA -0.236 4.106 4.340 0.003 0.000 0.210 1148 L C 2.486 179.307 176.870 -0.082 0.000 1.076 1148 L CA 2.029 56.771 54.840 -0.165 0.000 0.749 1148 L CB -0.861 41.100 42.059 -0.164 0.000 0.893 1148 L HN 0.463 nan 8.230 nan 0.000 0.432 1149 H N -0.930 118.088 119.070 -0.086 0.000 2.353 1149 H HA -0.126 4.432 4.556 0.003 0.000 0.300 1149 H C 2.315 177.592 175.328 -0.086 0.000 1.090 1149 H CA 0.605 56.611 56.048 -0.070 0.000 1.327 1149 H CB -0.188 29.546 29.762 -0.046 0.000 1.383 1149 H HN 0.403 nan 8.280 nan 0.000 0.508 1150 G N 1.054 109.868 108.800 0.023 0.000 2.476 1150 G HA2 -0.253 3.709 3.960 0.003 0.000 0.218 1150 G HA3 -0.253 3.709 3.960 0.003 0.000 0.218 1150 G C 1.657 176.518 174.900 -0.065 0.000 1.164 1150 G CA 1.151 46.252 45.100 0.001 0.000 0.768 1150 G HN 0.302 nan 8.290 nan 0.000 0.560 1151 I N 0.916 121.317 120.570 -0.282 0.000 2.286 1151 I HA -0.121 4.050 4.170 0.003 0.000 0.248 1151 I C 2.130 178.172 176.117 -0.125 0.000 1.115 1151 I CA 1.112 62.227 61.300 -0.308 0.000 1.392 1151 I CB -0.171 37.603 38.000 -0.377 0.000 1.065 1151 I HN 0.076 nan 8.210 nan 0.000 0.418 1152 D N 0.961 121.318 120.400 -0.071 0.000 2.183 1152 D HA -0.086 4.556 4.640 0.003 0.000 0.203 1152 D C 2.185 178.470 176.300 -0.025 0.000 0.969 1152 D CA 1.463 55.445 54.000 -0.030 0.000 0.842 1152 D CB 0.081 40.883 40.800 0.002 0.000 0.957 1152 D HN 0.369 nan 8.370 nan 0.000 0.484 1153 A N 0.257 123.056 122.820 -0.035 0.000 1.911 1153 A HA 0.023 4.344 4.320 0.003 0.000 0.212 1153 A C 1.330 178.855 177.584 -0.099 0.000 1.189 1153 A CA 1.185 53.201 52.037 -0.034 0.000 0.639 1153 A CB 0.059 19.044 19.000 -0.024 0.000 0.839 1153 A HN 0.239 nan 8.150 nan 0.000 0.449 1154 T N -3.408 110.996 114.554 -0.249 0.000 3.418 1154 T HA 0.465 4.817 4.350 0.003 0.000 0.315 1154 T C -2.292 171.971 174.700 -0.728 0.000 1.447 1154 T CA -1.284 60.348 62.100 -0.780 0.000 1.641 1154 T CB 1.233 69.440 68.868 -1.102 0.000 0.904 1154 T HN -0.005 nan 8.240 nan 0.000 0.640 1155 P HA -0.135 nan 4.420 nan 0.000 0.215 1155 P C 1.813 179.080 177.300 -0.054 0.000 1.157 1155 P CA 1.207 64.252 63.100 -0.092 0.000 0.874 1155 P CB -0.221 31.485 31.700 0.010 0.000 0.790 1156 W N -0.560 120.804 121.300 0.106 0.000 2.480 1156 W HA 0.062 4.724 4.660 0.003 0.000 0.257 1156 W C 1.195 177.701 176.519 -0.021 0.000 1.235 1156 W CA 0.679 58.056 57.345 0.053 0.000 1.218 1156 W CB -1.790 27.693 29.460 0.037 0.000 1.131 1156 W HN -0.049 nan 8.180 nan 0.000 0.606 1157 A N -0.281 122.351 122.820 -0.314 0.000 2.278 1157 A HA 0.363 4.685 4.320 0.003 0.000 0.212 1157 A C -0.209 176.891 177.584 -0.805 0.000 1.213 1157 A CA 0.168 51.897 52.037 -0.513 0.000 0.840 1157 A CB -0.629 17.809 19.000 -0.936 0.000 0.866 1157 A HN 0.155 nan 8.150 nan 0.000 0.489 1158 F N -1.429 118.480 119.950 -0.068 0.000 2.650 1158 F HA 0.442 4.971 4.527 0.003 0.000 0.320 1158 F C 0.778 176.431 175.800 -0.245 0.000 1.091 1158 F CA -0.783 57.143 58.000 -0.124 0.000 0.962 1158 F CB 1.088 39.975 39.000 -0.190 0.000 1.363 1158 F HN -0.013 nan 8.300 nan 0.000 0.482 1159 S N 0.421 115.938 115.700 -0.305 0.000 2.568 1159 S HA 0.159 4.630 4.470 0.003 0.000 0.282 1159 S C -2.172 171.957 174.600 -0.785 0.000 1.338 1159 S CA -0.721 56.936 58.200 -0.905 0.000 1.045 1159 S CB 0.863 62.877 63.200 -1.977 0.000 0.873 1159 S HN 0.407 nan 8.310 nan 0.000 0.516 1160 P HA -0.003 nan 4.420 nan 0.000 0.216 1160 P C 0.482 177.597 177.300 -0.308 0.000 1.150 1160 P CA 0.899 63.815 63.100 -0.307 0.000 0.837 1160 P CB -0.078 31.567 31.700 -0.091 0.000 0.786 1166 A N 0.543 123.314 122.820 -0.082 0.000 2.209 1166 A HA -0.029 4.293 4.320 0.003 0.000 0.212 1166 A C 1.681 179.184 177.584 -0.136 0.000 1.158 1166 A CA 1.660 53.595 52.037 -0.169 0.000 0.742 1166 A CB -0.265 18.692 19.000 -0.071 0.000 0.790 1166 A HN 0.359 nan 8.150 nan 0.000 0.472 1167 T N 0.158 114.663 114.554 -0.083 0.000 2.976 1167 T HA -0.013 4.338 4.350 0.003 0.000 0.257 1167 T C 1.074 175.725 174.700 -0.080 0.000 1.051 1167 T CA 0.080 62.145 62.100 -0.057 0.000 1.141 1167 T CB -0.325 68.541 68.868 -0.003 0.000 0.881 1167 T HN 0.614 nan 8.240 nan 0.000 0.461 1168 N N 1.988 120.623 118.700 -0.107 0.000 2.359 1168 N HA -0.067 4.675 4.740 0.003 0.000 0.261 1168 N C 1.339 176.707 175.510 -0.237 0.000 1.267 1168 N CA 0.082 53.009 53.050 -0.205 0.000 0.864 1168 N CB 0.539 38.722 38.487 -0.507 0.000 1.063 1168 N HN 0.243 nan 8.380 nan 0.000 0.474 1169 R N 3.274 123.669 120.500 -0.175 0.000 2.094 1169 R HA -0.219 4.122 4.340 0.003 0.000 0.239 1169 R C 1.024 177.217 176.300 -0.177 0.000 1.137 1169 R CA 2.078 58.091 56.100 -0.145 0.000 0.943 1169 R CB 0.064 30.305 30.300 -0.099 0.000 0.850 1169 R HN 0.627 nan 8.270 nan 0.000 0.433 1170 E N 0.108 120.176 120.200 -0.221 0.000 2.046 1170 E HA -0.068 4.284 4.350 0.003 0.000 0.190 1170 E C 1.848 178.294 176.600 -0.257 0.000 0.982 1170 E CA 1.346 57.620 56.400 -0.211 0.000 0.800 1170 E CB -0.339 29.241 29.700 -0.199 0.000 0.756 1170 E HN 0.471 nan 8.360 nan 0.000 0.449 1171 A N 1.203 123.781 122.820 -0.403 0.000 1.892 1171 A HA -0.302 4.020 4.320 0.003 0.000 0.218 1171 A C 2.197 179.593 177.584 -0.313 0.000 1.188 1171 A CA 2.166 53.965 52.037 -0.396 0.000 0.631 1171 A CB -0.628 18.045 19.000 -0.545 0.000 0.822 1171 A HN 0.182 nan 8.150 nan 0.000 0.447 1172 R N -0.134 120.196 120.500 -0.284 0.000 2.091 1172 R HA -0.175 4.167 4.340 0.003 0.000 0.238 1172 R C 2.098 178.296 176.300 -0.170 0.000 1.136 1172 R CA 1.999 57.960 56.100 -0.231 0.000 0.959 1172 R CB -0.252 29.942 30.300 -0.178 0.000 0.856 1172 R HN 0.560 nan 8.270 nan 0.000 0.437 1173 K N -0.501 119.811 120.400 -0.145 0.000 2.148 1173 K HA -0.154 4.168 4.320 0.003 0.000 0.204 1173 K C 2.219 178.764 176.600 -0.092 0.000 1.050 1173 K CA 1.230 57.455 56.287 -0.103 0.000 0.942 1173 K CB -0.088 32.357 32.500 -0.091 0.000 0.724 1173 K HN -0.001 nan 8.250 nan 0.000 0.446 1174 R N 1.441 121.875 120.500 -0.111 0.000 2.062 1174 R HA 0.003 4.344 4.340 0.003 0.000 0.229 1174 R C 1.956 178.230 176.300 -0.044 0.000 1.128 1174 R CA 1.191 57.250 56.100 -0.068 0.000 0.960 1174 R CB -0.550 29.700 30.300 -0.084 0.000 0.855 1174 R HN 0.104 nan 8.270 nan 0.000 0.432 1175 L N -0.147 120.995 121.223 -0.136 0.000 2.046 1175 L HA -0.144 4.198 4.340 0.003 0.000 0.208 1175 L C 2.188 179.044 176.870 -0.024 0.000 1.077 1175 L CA 1.599 56.365 54.840 -0.123 0.000 0.747 1175 L CB -0.325 41.549 42.059 -0.309 0.000 0.896 1175 L HN 0.214 nan 8.230 nan 0.000 0.432 1176 S N -0.367 115.301 115.700 -0.053 0.000 2.399 1176 S HA -0.113 4.359 4.470 0.003 0.000 0.231 1176 S C 1.821 176.400 174.600 -0.035 0.000 1.022 1176 S CA 1.230 59.412 58.200 -0.030 0.000 0.983 1176 S CB -0.125 63.046 63.200 -0.049 0.000 0.803 1176 S HN 0.515 nan 8.310 nan 0.000 0.480 1177 A N -0.210 122.586 122.820 -0.041 0.000 2.303 1177 A HA 0.370 4.691 4.320 0.003 0.000 0.217 1177 A C 1.404 178.934 177.584 -0.090 0.000 1.205 1177 A CA -0.362 51.637 52.037 -0.062 0.000 0.875 1177 A CB -0.508 18.456 19.000 -0.060 0.000 0.910 1177 A HN 0.377 nan 8.150 nan 0.000 0.501 1178 F N 2.369 122.182 119.950 -0.228 0.000 2.032 1178 F HA -0.329 4.199 4.527 0.003 0.000 0.297 1178 F C 2.690 178.309 175.800 -0.302 0.000 1.125 1178 F CA 2.885 60.716 58.000 -0.282 0.000 1.202 1178 F CB -0.585 38.166 39.000 -0.416 0.000 0.958 1178 F HN 0.330 nan 8.300 nan 0.000 0.491 1179 T N -2.226 112.113 114.554 -0.359 0.000 3.072 1179 T HA -0.078 4.274 4.350 0.003 0.000 0.266 1179 T C 0.864 175.424 174.700 -0.234 0.000 1.127 1179 T CA 0.728 62.627 62.100 -0.335 0.000 1.107 1179 T CB -0.446 68.284 68.868 -0.230 0.000 0.910 1179 T HN 0.568 nan 8.240 nan 0.000 0.513 1180 Q N 0.738 120.421 119.800 -0.195 0.000 2.460 1180 Q HA -0.109 4.232 4.340 0.003 0.000 0.311 1180 Q C -0.707 175.237 176.000 -0.093 0.000 1.396 1180 Q CA 0.241 55.962 55.803 -0.136 0.000 0.838 1180 Q CB -1.809 26.839 28.738 -0.150 0.000 1.140 1180 Q HN 0.650 nan 8.270 nan 0.000 0.415 1181 L N 0.000 121.180 121.223 -0.072 0.000 2.949 1181 L HA 0.000 4.342 4.340 0.003 0.000 0.249 1181 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 1181 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 1181 L HN 0.000 nan 8.230 nan 0.000 0.502