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 1sql_1_F DATA FIRST_RESID 1 DATA SEQUENCE GDKLILKGLK FYGFHGAIAE ERTLGQMFLV DIDAWVSLKK AGESDNLEDT DATA SEQUENCE ISYVDIFSLA KEIVEGSPRN LLETVAELIA SKTLEKFHQI NAVRVKLSKP DATA SEQUENCE NVALIKSTID YLGVDIFRQR N 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.951 174.900 0.084 0.000 0.946 1 G CA 0.000 45.202 45.100 0.170 0.000 0.502 2 D N 1.543 121.964 120.400 0.036 0.000 2.360 2 D HA 0.537 5.175 4.640 -0.003 0.000 0.242 2 D C 0.262 176.463 176.300 -0.166 0.000 1.184 2 D CA 0.397 54.368 54.000 -0.049 0.000 0.930 2 D CB 1.078 41.862 40.800 -0.026 0.000 1.161 2 D HN 0.699 nan 8.370 nan 0.000 0.447 3 K N -0.731 119.537 120.400 -0.220 0.000 2.578 3 K HA 0.422 4.740 4.320 -0.003 0.000 0.269 3 K C -1.744 174.729 176.600 -0.211 0.000 0.941 3 K CA -0.915 55.170 56.287 -0.337 0.000 0.847 3 K CB 0.741 32.797 32.500 -0.740 0.000 1.397 3 K HN 0.025 nan 8.250 nan 0.000 0.422 4 L N 2.595 123.720 121.223 -0.164 0.000 2.292 4 L HA 0.421 4.759 4.340 -0.003 0.000 0.284 4 L C -0.381 176.431 176.870 -0.096 0.000 1.065 4 L CA -0.658 54.139 54.840 -0.072 0.000 0.806 4 L CB 0.929 42.974 42.059 -0.025 0.000 1.175 4 L HN 0.605 nan 8.230 nan 0.000 0.431 5 I N 5.160 125.689 120.570 -0.068 0.000 2.406 5 I HA 0.357 4.525 4.170 -0.003 0.000 0.290 5 I C -0.571 175.516 176.117 -0.051 0.000 0.999 5 I CA -0.652 60.602 61.300 -0.077 0.000 1.124 5 I CB 1.612 39.557 38.000 -0.093 0.000 1.289 5 I HN 0.310 nan 8.210 nan 0.000 0.441 6 L N 6.492 127.705 121.223 -0.016 0.000 2.345 6 L HA 0.434 4.772 4.340 -0.003 0.000 0.274 6 L C -0.144 176.730 176.870 0.006 0.000 0.999 6 L CA -0.336 54.510 54.840 0.010 0.000 0.849 6 L CB 1.291 43.408 42.059 0.096 0.000 1.220 6 L HN 0.394 nan 8.230 nan 0.000 0.422 7 K N 1.842 122.227 120.400 -0.025 0.000 2.244 7 K HA 0.725 5.043 4.320 -0.003 0.000 0.260 7 K C 0.706 177.281 176.600 -0.043 0.000 0.951 7 K CA 0.073 56.342 56.287 -0.032 0.000 0.826 7 K CB 1.655 34.130 32.500 -0.042 0.000 1.108 7 K HN 0.589 nan 8.250 nan 0.000 0.433 8 G N 3.868 112.635 108.800 -0.054 0.000 2.273 8 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.280 8 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.280 8 G C -0.287 174.548 174.900 -0.107 0.000 1.047 8 G CA 0.348 45.400 45.100 -0.081 0.000 0.869 8 G HN 0.471 nan 8.290 nan 0.000 0.502 9 L N -0.261 120.895 121.223 -0.111 0.000 2.418 9 L HA 0.321 4.660 4.340 -0.003 0.000 0.274 9 L C 0.828 177.416 176.870 -0.470 0.000 1.135 9 L CA 0.236 54.921 54.840 -0.258 0.000 0.870 9 L CB 0.540 42.502 42.059 -0.161 0.000 1.154 9 L HN 0.119 nan 8.230 nan 0.000 0.462 10 K N 4.364 124.434 120.400 -0.550 0.000 2.235 10 K HA 0.649 4.967 4.320 -0.003 0.000 0.266 10 K C -1.296 174.975 176.600 -0.549 0.000 0.980 10 K CA -0.447 55.604 56.287 -0.393 0.000 0.849 10 K CB 1.619 34.013 32.500 -0.176 0.000 1.098 10 K HN 0.197 nan 8.250 nan 0.000 0.445 11 F N 1.408 121.427 119.950 0.114 0.000 2.569 11 F HA 0.224 4.754 4.527 0.004 0.000 0.312 11 F C -0.400 175.512 175.800 0.187 0.000 1.109 11 F CA -1.120 56.967 58.000 0.144 0.000 0.919 11 F CB 0.921 39.985 39.000 0.107 0.000 1.211 11 F HN 0.390 nan 8.300 nan 0.000 0.446 12 Y N 1.494 121.956 120.300 0.270 0.000 2.319 12 Y HA 0.630 5.177 4.550 -0.005 0.000 0.328 12 Y C 0.265 176.264 175.900 0.166 0.000 1.133 12 Y CA 0.027 58.203 58.100 0.126 0.000 1.265 12 Y CB 0.863 39.338 38.460 0.026 0.000 1.218 12 Y HN 0.699 nan 8.280 nan 0.000 0.508 13 G N 3.307 112.041 108.800 -0.109 0.000 2.727 13 G HA2 0.400 4.358 3.960 -0.003 0.000 0.289 13 G HA3 0.400 4.358 3.960 -0.003 0.000 0.289 13 G C -1.525 173.201 174.900 -0.290 0.000 1.418 13 G CA -0.800 44.339 45.100 0.065 0.000 0.818 13 G HN 0.459 nan 8.290 nan 0.000 0.486 14 F N 0.517 120.396 119.950 -0.119 0.000 2.735 14 F HA 0.334 4.861 4.527 -0.000 0.000 0.304 14 F C 0.845 176.573 175.800 -0.120 0.000 1.119 14 F CA -0.700 57.257 58.000 -0.071 0.000 1.280 14 F CB 0.095 39.062 39.000 -0.055 0.000 0.994 14 F HN 0.185 nan 8.300 nan 0.000 0.520 15 H N 0.734 119.937 119.070 0.222 0.000 2.629 15 H HA 0.657 5.210 4.556 -0.004 0.000 0.357 15 H C 0.686 176.144 175.328 0.217 0.000 1.121 15 H CA 0.273 56.379 56.048 0.097 0.000 1.406 15 H CB 1.147 30.771 29.762 -0.230 0.000 1.456 15 H HN 0.364 nan 8.280 nan 0.000 0.579 16 G N -0.809 108.141 108.800 0.250 0.000 2.368 16 G HA2 0.306 4.264 3.960 -0.003 0.000 0.303 16 G HA3 0.306 4.264 3.960 -0.003 0.000 0.303 16 G C 0.163 175.136 174.900 0.123 0.000 1.590 16 G CA -0.132 45.078 45.100 0.185 0.000 0.938 16 G HN 0.635 nan 8.290 nan 0.000 0.675 17 A N 0.326 123.203 122.820 0.095 0.000 1.874 17 A HA 0.423 4.741 4.320 -0.003 0.000 0.214 17 A C 1.411 179.032 177.584 0.062 0.000 1.189 17 A CA 0.886 52.965 52.037 0.069 0.000 0.615 17 A CB -0.494 18.539 19.000 0.056 0.000 0.830 17 A HN 0.810 nan 8.150 nan 0.000 0.443 18 I N -0.258 120.349 120.570 0.062 0.000 2.813 18 I HA 0.078 4.246 4.170 -0.003 0.000 0.287 18 I C 1.767 177.921 176.117 0.061 0.000 1.196 18 I CA 0.006 61.339 61.300 0.054 0.000 1.421 18 I CB 0.901 38.930 38.000 0.048 0.000 1.365 18 I HN 0.304 nan 8.210 nan 0.000 0.591 19 A N 5.413 128.264 122.820 0.052 0.000 1.877 19 A HA -0.141 4.177 4.320 -0.003 0.000 0.216 19 A C 2.026 179.649 177.584 0.066 0.000 1.186 19 A CA 1.258 53.327 52.037 0.054 0.000 0.620 19 A CB -0.429 18.596 19.000 0.041 0.000 0.822 19 A HN 0.838 nan 8.150 nan 0.000 0.443 20 E N 0.571 120.807 120.200 0.060 0.000 2.265 20 E HA -0.208 4.140 4.350 -0.003 0.000 0.196 20 E C 1.544 178.196 176.600 0.086 0.000 0.996 20 E CA 1.195 57.636 56.400 0.067 0.000 0.832 20 E CB -0.548 29.183 29.700 0.051 0.000 0.756 20 E HN 0.790 nan 8.360 nan 0.000 0.491 21 E N 0.995 121.245 120.200 0.082 0.000 2.072 21 E HA -0.088 4.260 4.350 -0.003 0.000 0.191 21 E C 2.092 178.781 176.600 0.148 0.000 0.985 21 E CA 0.630 57.083 56.400 0.089 0.000 0.801 21 E CB -0.035 29.716 29.700 0.085 0.000 0.750 21 E HN 0.233 nan 8.360 nan 0.000 0.452 22 R N 0.008 120.603 120.500 0.160 0.000 2.237 22 R HA -0.024 4.314 4.340 -0.003 0.000 0.219 22 R C 1.975 178.440 176.300 0.275 0.000 1.080 22 R CA 0.972 57.197 56.100 0.209 0.000 0.995 22 R CB -0.043 30.334 30.300 0.127 0.000 0.875 22 R HN 0.083 nan 8.270 nan 0.000 0.462 23 T N 1.041 115.731 114.554 0.227 0.000 2.818 23 T HA -0.004 4.344 4.350 -0.003 0.000 0.246 23 T C 1.634 176.556 174.700 0.370 0.000 1.036 23 T CA 0.410 62.642 62.100 0.220 0.000 1.160 23 T CB -0.093 68.852 68.868 0.128 0.000 0.869 23 T HN -0.014 nan 8.240 nan 0.000 0.419 24 L N 0.764 122.146 121.223 0.265 0.000 2.027 24 L HA 0.254 4.592 4.340 -0.003 0.000 0.206 24 L C 1.401 178.390 176.870 0.198 0.000 1.074 24 L CA 1.905 56.884 54.840 0.232 0.000 0.745 24 L CB -1.147 40.983 42.059 0.119 0.000 0.898 24 L HN 0.622 nan 8.230 nan 0.000 0.433 25 G N -0.970 107.829 108.800 -0.001 0.000 2.728 25 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.294 25 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.294 25 G C -0.827 173.718 174.900 -0.591 0.000 1.342 25 G CA -0.012 44.753 45.100 -0.558 0.000 0.866 25 G HN 0.695 nan 8.290 nan 0.000 0.534 26 Q N -2.239 116.813 119.800 -1.247 0.000 2.943 26 Q HA 0.601 4.939 4.340 -0.003 0.000 0.305 26 Q C -1.001 174.195 176.000 -1.340 0.000 0.873 26 Q CA -1.245 53.882 55.803 -1.126 0.000 0.773 26 Q CB 0.472 28.792 28.738 -0.696 0.000 1.501 26 Q HN 0.753 nan 8.270 nan 0.000 0.442 27 M N 1.336 120.429 119.600 -0.844 0.000 2.216 27 M HA 0.482 4.960 4.480 -0.003 0.000 0.356 27 M C -1.192 174.709 176.300 -0.665 0.000 1.205 27 M CA 0.134 55.117 55.300 -0.529 0.000 1.122 27 M CB -0.155 32.310 32.600 -0.225 0.000 1.571 27 M HN 0.568 nan 8.290 nan 0.000 0.464 28 F N 2.604 122.504 119.950 -0.083 0.000 2.532 28 F HA 0.566 5.092 4.527 -0.002 0.000 0.321 28 F C -0.291 175.482 175.800 -0.045 0.000 1.089 28 F CA -0.680 57.301 58.000 -0.032 0.000 0.926 28 F CB 1.474 40.500 39.000 0.044 0.000 1.168 28 F HN 0.326 nan 8.300 nan 0.000 0.459 29 L N 3.784 125.055 121.223 0.080 0.000 2.296 29 L HA 0.716 5.054 4.340 -0.003 0.000 0.286 29 L C -0.999 175.856 176.870 -0.024 0.000 1.023 29 L CA -0.895 53.915 54.840 -0.049 0.000 0.812 29 L CB 1.656 43.608 42.059 -0.177 0.000 1.223 29 L HN 0.324 nan 8.230 nan 0.000 0.421 30 V N 1.552 121.457 119.914 -0.016 0.000 2.604 30 V HA 0.477 4.595 4.120 -0.003 0.000 0.305 30 V C -1.005 175.093 176.094 0.006 0.000 1.043 30 V CA -0.777 61.542 62.300 0.030 0.000 0.888 30 V CB 2.181 34.089 31.823 0.141 0.000 0.995 30 V HN 0.566 nan 8.190 nan 0.000 0.429 31 D N 3.910 124.318 120.400 0.014 0.000 2.502 31 D HA 0.625 5.263 4.640 -0.003 0.000 0.249 31 D C -0.921 175.418 176.300 0.065 0.000 1.092 31 D CA -0.196 53.818 54.000 0.023 0.000 0.839 31 D CB 2.124 42.930 40.800 0.009 0.000 1.264 31 D HN 0.191 nan 8.370 nan 0.000 0.511 32 I N 1.969 122.581 120.570 0.069 0.000 2.466 32 I HA 0.264 4.432 4.170 -0.003 0.000 0.289 32 I C -0.728 175.426 176.117 0.061 0.000 1.026 32 I CA -0.704 60.652 61.300 0.094 0.000 1.078 32 I CB 1.862 39.923 38.000 0.102 0.000 1.249 32 I HN 0.129 nan 8.210 nan 0.000 0.429 33 D N 5.364 125.822 120.400 0.097 0.000 2.440 33 D HA 0.568 5.206 4.640 -0.003 0.000 0.239 33 D C -0.064 176.240 176.300 0.006 0.000 1.084 33 D CA -0.118 53.831 54.000 -0.085 0.000 0.843 33 D CB 2.041 42.703 40.800 -0.230 0.000 1.097 33 D HN 0.571 nan 8.370 nan 0.000 0.531 34 A N 3.268 126.045 122.820 -0.072 0.000 2.253 34 A HA 0.330 4.648 4.320 -0.003 0.000 0.316 34 A C -0.397 177.188 177.584 0.002 0.000 1.327 34 A CA -0.801 51.286 52.037 0.083 0.000 0.917 34 A CB 0.517 19.545 19.000 0.047 0.000 1.162 34 A HN 0.504 nan 8.150 nan 0.000 0.535 35 W N 2.806 124.150 121.300 0.073 0.000 2.356 35 W HA 0.449 5.108 4.660 -0.002 0.000 0.311 35 W C -0.312 176.229 176.519 0.037 0.000 1.328 35 W CA 0.223 57.612 57.345 0.074 0.000 1.251 35 W CB 1.449 30.981 29.460 0.120 0.000 1.280 35 W HN 0.532 nan 8.180 nan 0.000 0.524 36 V N 3.674 123.670 119.914 0.137 0.000 2.966 36 V HA 0.118 4.236 4.120 -0.003 0.000 0.288 36 V C -0.514 175.605 176.094 0.040 0.000 1.380 36 V CA -0.540 61.808 62.300 0.080 0.000 0.966 36 V CB 1.972 33.812 31.823 0.028 0.000 1.115 36 V HN 0.407 nan 8.190 nan 0.000 0.436 37 S N 5.312 121.037 115.700 0.041 0.000 2.516 37 S HA 0.376 4.844 4.470 -0.003 0.000 0.282 37 S C 0.681 175.283 174.600 0.002 0.000 1.286 37 S CA -0.134 58.082 58.200 0.026 0.000 1.066 37 S CB 0.236 63.453 63.200 0.029 0.000 0.884 37 S HN 0.676 nan 8.310 nan 0.000 0.491 38 L N 4.891 126.112 121.223 -0.004 0.000 2.693 38 L HA 0.237 4.575 4.340 -0.003 0.000 0.235 38 L C 2.226 179.090 176.870 -0.011 0.000 1.127 38 L CA -0.059 54.772 54.840 -0.015 0.000 0.914 38 L CB -0.214 41.831 42.059 -0.023 0.000 1.193 38 L HN 0.656 nan 8.230 nan 0.000 0.502 39 K N 1.582 121.980 120.400 -0.003 0.000 2.044 39 K HA -0.265 4.053 4.320 -0.003 0.000 0.210 39 K C 2.105 178.704 176.600 -0.003 0.000 1.049 39 K CA 1.746 58.032 56.287 -0.001 0.000 0.927 39 K CB 0.102 32.605 32.500 0.005 0.000 0.713 39 K HN 0.126 nan 8.250 nan 0.000 0.443 40 K N 0.093 120.492 120.400 -0.002 0.000 2.001 40 K HA -0.206 4.112 4.320 -0.003 0.000 0.214 40 K C 2.015 178.610 176.600 -0.008 0.000 1.050 40 K CA 1.725 58.010 56.287 -0.003 0.000 0.934 40 K CB -0.351 32.148 32.500 -0.002 0.000 0.718 40 K HN 0.247 nan 8.250 nan 0.000 0.443 41 A N 0.541 123.353 122.820 -0.014 0.000 1.908 41 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 41 A C 2.367 179.940 177.584 -0.018 0.000 1.181 41 A CA 1.996 54.020 52.037 -0.021 0.000 0.627 41 A CB -1.271 17.708 19.000 -0.034 0.000 0.818 41 A HN 0.616 nan 8.150 nan 0.000 0.445 42 G N -1.010 107.781 108.800 -0.015 0.000 2.509 42 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.218 42 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.218 42 G C 1.230 176.125 174.900 -0.008 0.000 1.124 42 G CA 0.896 45.989 45.100 -0.012 0.000 0.776 42 G HN 0.677 nan 8.290 nan 0.000 0.547 43 E N -0.325 119.870 120.200 -0.007 0.000 2.498 43 E HA 0.062 4.410 4.350 -0.003 0.000 0.203 43 E C 2.088 178.685 176.600 -0.005 0.000 1.013 43 E CA 0.495 56.893 56.400 -0.004 0.000 0.927 43 E CB 0.558 30.257 29.700 -0.002 0.000 1.012 43 E HN 0.522 nan 8.360 nan 0.000 0.482 44 S N -0.383 115.313 115.700 -0.007 0.000 2.554 44 S HA 0.015 4.483 4.470 -0.003 0.000 0.227 44 S C 0.722 175.317 174.600 -0.010 0.000 1.050 44 S CA 0.275 58.471 58.200 -0.007 0.000 0.927 44 S CB 0.404 63.600 63.200 -0.006 0.000 0.859 44 S HN 0.075 nan 8.310 nan 0.000 0.494 45 D N 1.556 121.948 120.400 -0.014 0.000 2.837 45 D HA -0.169 4.469 4.640 -0.003 0.000 0.230 45 D C -0.611 175.676 176.300 -0.021 0.000 1.152 45 D CA 0.656 54.645 54.000 -0.018 0.000 0.736 45 D CB -1.690 39.102 40.800 -0.013 0.000 1.084 45 D HN 0.515 nan 8.370 nan 0.000 0.429 46 N N 0.698 119.385 118.700 -0.022 0.000 2.408 46 N HA 0.104 4.842 4.740 -0.003 0.000 0.280 46 N C 1.061 176.551 175.510 -0.034 0.000 1.002 46 N CA -0.667 52.369 53.050 -0.022 0.000 0.907 46 N CB 1.158 39.638 38.487 -0.013 0.000 1.161 46 N HN 0.100 nan 8.380 nan 0.000 0.488 47 L N 3.896 125.093 121.223 -0.044 0.000 2.127 47 L HA -0.086 4.252 4.340 -0.003 0.000 0.211 47 L C 1.237 178.076 176.870 -0.052 0.000 1.089 47 L CA 1.900 56.700 54.840 -0.066 0.000 0.757 47 L CB -0.440 41.575 42.059 -0.073 0.000 0.899 47 L HN 0.661 nan 8.230 nan 0.000 0.434 48 E N -0.558 119.627 120.200 -0.025 0.000 2.401 48 E HA -0.186 4.162 4.350 -0.003 0.000 0.199 48 E C 0.749 177.347 176.600 -0.003 0.000 1.023 48 E CA 0.763 57.160 56.400 -0.005 0.000 0.859 48 E CB 0.022 29.727 29.700 0.009 0.000 0.780 48 E HN 0.488 nan 8.360 nan 0.000 0.523 49 D N 0.067 120.457 120.400 -0.017 0.000 2.328 49 D HA 0.040 4.678 4.640 -0.003 0.000 0.221 49 D C 0.329 176.608 176.300 -0.034 0.000 1.072 49 D CA 0.506 54.496 54.000 -0.016 0.000 0.850 49 D CB 0.626 41.418 40.800 -0.014 0.000 0.922 49 D HN -0.014 nan 8.370 nan 0.000 0.516 50 T N -1.100 113.423 114.554 -0.052 0.000 2.681 50 T HA 0.544 4.892 4.350 -0.003 0.000 0.296 50 T C -1.548 173.090 174.700 -0.104 0.000 1.157 50 T CA -0.625 61.428 62.100 -0.078 0.000 1.025 50 T CB 0.924 69.737 68.868 -0.093 0.000 1.441 50 T HN -0.293 nan 8.240 nan 0.000 0.504 51 I N 2.138 122.616 120.570 -0.153 0.000 2.359 51 I HA 0.448 4.616 4.170 -0.003 0.000 0.294 51 I C 0.488 176.430 176.117 -0.291 0.000 0.987 51 I CA -0.182 60.966 61.300 -0.254 0.000 1.225 51 I CB 1.694 39.469 38.000 -0.375 0.000 1.366 51 I HN 0.501 nan 8.210 nan 0.000 0.466 52 S N 4.766 120.284 115.700 -0.304 0.000 2.531 52 S HA 0.090 4.559 4.470 -0.003 0.000 0.279 52 S C 1.068 175.501 174.600 -0.278 0.000 1.305 52 S CA -0.282 57.714 58.200 -0.341 0.000 1.058 52 S CB 0.213 63.276 63.200 -0.229 0.000 0.899 52 S HN 0.480 nan 8.310 nan 0.000 0.493 53 Y N 3.800 124.044 120.300 -0.094 0.000 2.497 53 Y HA 0.092 4.642 4.550 0.001 0.000 0.292 53 Y C 1.680 177.596 175.900 0.027 0.000 1.137 53 Y CA 0.351 58.419 58.100 -0.053 0.000 1.285 53 Y CB -1.391 37.049 38.460 -0.033 0.000 0.991 53 Y HN 0.403 nan 8.280 nan 0.000 0.556 54 V N 1.147 121.219 119.914 0.263 0.000 2.307 54 V HA -0.245 3.873 4.120 -0.003 0.000 0.245 54 V C 1.989 178.226 176.094 0.238 0.000 1.045 54 V CA 2.219 64.672 62.300 0.254 0.000 1.024 54 V CB -0.537 31.365 31.823 0.131 0.000 0.651 54 V HN 0.312 nan 8.190 nan 0.000 0.449 55 D N 0.075 120.543 120.400 0.113 0.000 2.144 55 D HA -0.100 4.539 4.640 -0.003 0.000 0.199 55 D C 2.051 178.462 176.300 0.185 0.000 0.984 55 D CA 1.314 55.404 54.000 0.150 0.000 0.834 55 D CB -0.143 40.716 40.800 0.099 0.000 0.955 55 D HN 0.411 nan 8.370 nan 0.000 0.465 56 I N 0.042 120.640 120.570 0.046 0.000 2.315 56 I HA -0.208 3.960 4.170 -0.003 0.000 0.248 56 I C 2.220 178.456 176.117 0.199 0.000 1.117 56 I CA 0.464 61.826 61.300 0.103 0.000 1.404 56 I CB -0.198 37.808 38.000 0.011 0.000 1.071 56 I HN -0.115 nan 8.210 nan 0.000 0.419 57 F N 2.232 122.256 119.950 0.124 0.000 2.069 57 F HA -0.315 4.209 4.527 -0.006 0.000 0.298 57 F C 2.867 178.750 175.800 0.137 0.000 1.113 57 F CA 2.051 60.151 58.000 0.165 0.000 1.214 57 F CB -0.445 38.660 39.000 0.175 0.000 0.978 57 F HN 0.117 nan 8.300 nan 0.000 0.474 58 S N 0.881 116.728 115.700 0.244 0.000 2.383 58 S HA -0.274 4.194 4.470 -0.003 0.000 0.229 58 S C 2.150 176.722 174.600 -0.045 0.000 1.030 58 S CA 1.403 59.654 58.200 0.085 0.000 1.002 58 S CB -1.379 61.928 63.200 0.179 0.000 0.829 58 S HN 0.628 nan 8.310 nan 0.000 0.467 59 L N 1.524 122.770 121.223 0.037 0.000 2.017 59 L HA -0.035 4.303 4.340 -0.003 0.000 0.208 59 L C 2.734 179.545 176.870 -0.099 0.000 1.073 59 L CA 1.630 56.479 54.840 0.015 0.000 0.745 59 L CB -0.884 41.257 42.059 0.136 0.000 0.894 59 L HN 0.375 nan 8.230 nan 0.000 0.432 60 A N 0.077 122.818 122.820 -0.132 0.000 1.902 60 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 60 A C 2.423 179.683 177.584 -0.540 0.000 1.181 60 A CA 2.067 53.972 52.037 -0.219 0.000 0.623 60 A CB -0.668 18.270 19.000 -0.104 0.000 0.818 60 A HN 0.569 nan 8.150 nan 0.000 0.443 61 K N -0.182 119.701 120.400 -0.862 0.000 2.009 61 K HA -0.241 4.078 4.320 -0.003 0.000 0.210 61 K C 2.100 178.317 176.600 -0.638 0.000 1.049 61 K CA 1.810 57.303 56.287 -1.322 0.000 0.929 61 K CB -0.292 31.624 32.500 -0.973 0.000 0.714 61 K HN 0.590 nan 8.250 nan 0.000 0.440 62 E N 0.275 120.267 120.200 -0.347 0.000 2.097 62 E HA -0.222 4.126 4.350 -0.003 0.000 0.196 62 E C 1.988 178.498 176.600 -0.151 0.000 1.000 62 E CA 1.371 57.663 56.400 -0.181 0.000 0.804 62 E CB 0.039 29.676 29.700 -0.105 0.000 0.740 62 E HN 0.301 nan 8.360 nan 0.000 0.454 63 I N 0.697 121.164 120.570 -0.172 0.000 2.110 63 I HA -0.223 3.945 4.170 -0.003 0.000 0.236 63 I C 2.623 178.696 176.117 -0.073 0.000 1.068 63 I CA 0.770 62.002 61.300 -0.113 0.000 1.333 63 I CB -1.314 36.613 38.000 -0.122 0.000 1.054 63 I HN 0.083 nan 8.210 nan 0.000 0.402 64 V N 1.240 121.061 119.914 -0.155 0.000 2.380 64 V HA -0.258 3.860 4.120 -0.003 0.000 0.251 64 V C 1.996 178.144 176.094 0.089 0.000 1.063 64 V CA 1.778 64.056 62.300 -0.038 0.000 1.055 64 V CB -0.904 30.860 31.823 -0.099 0.000 0.657 64 V HN 0.486 nan 8.190 nan 0.000 0.455 65 E N 0.221 120.400 120.200 -0.034 0.000 2.476 65 E HA 0.193 4.541 4.350 -0.003 0.000 0.191 65 E C 1.279 177.922 176.600 0.071 0.000 1.064 65 E CA 0.286 56.728 56.400 0.069 0.000 0.866 65 E CB 0.082 29.804 29.700 0.037 0.000 0.952 65 E HN 0.657 nan 8.360 nan 0.000 0.492 66 G N 1.110 109.938 108.800 0.047 0.000 2.494 66 G HA2 0.047 4.005 3.960 -0.003 0.000 0.270 66 G HA3 0.047 4.005 3.960 -0.003 0.000 0.270 66 G C -0.160 174.756 174.900 0.027 0.000 1.423 66 G CA -0.598 44.521 45.100 0.032 0.000 1.055 66 G HN 0.112 nan 8.290 nan 0.000 0.536 67 S N 1.410 117.121 115.700 0.018 0.000 2.563 67 S HA 0.155 4.623 4.470 -0.003 0.000 0.294 67 S C -1.776 172.852 174.600 0.046 0.000 1.279 67 S CA -0.839 57.363 58.200 0.003 0.000 1.069 67 S CB 0.242 63.445 63.200 0.005 0.000 0.828 67 S HN 0.402 nan 8.310 nan 0.000 0.497 68 P HA 0.194 nan 4.420 nan 0.000 0.271 68 P C -0.676 176.725 177.300 0.169 0.000 1.216 68 P CA -0.267 62.848 63.100 0.025 0.000 0.771 68 P CB 0.473 32.182 31.700 0.017 0.000 0.864 69 R N 2.800 123.538 120.500 0.397 0.000 2.828 69 R HA 0.343 4.681 4.340 -0.003 0.000 0.264 69 R C 1.335 177.731 176.300 0.161 0.000 1.022 69 R CA -0.973 55.243 56.100 0.194 0.000 1.021 69 R CB 0.366 30.702 30.300 0.060 0.000 1.163 69 R HN 0.401 nan 8.270 nan 0.000 0.494 70 N N 0.336 119.085 118.700 0.082 0.000 2.207 70 N HA 0.040 4.778 4.740 -0.003 0.000 0.182 70 N C 0.383 175.931 175.510 0.065 0.000 1.020 70 N CA 0.956 54.051 53.050 0.076 0.000 0.858 70 N CB 0.202 38.718 38.487 0.049 0.000 0.991 70 N HN 0.307 nan 8.380 nan 0.000 0.427 71 L N 0.721 121.957 121.223 0.021 0.000 2.330 71 L HA 0.366 4.704 4.340 -0.003 0.000 0.271 71 L C 1.508 178.337 176.870 -0.068 0.000 1.013 71 L CA -0.578 54.262 54.840 0.000 0.000 0.816 71 L CB 1.818 43.876 42.059 -0.002 0.000 1.287 71 L HN -0.140 nan 8.230 nan 0.000 0.435 72 L N 0.210 121.408 121.223 -0.042 0.000 2.156 72 L HA -0.112 4.227 4.340 -0.003 0.000 0.208 72 L C 1.995 178.810 176.870 -0.092 0.000 1.095 72 L CA 0.936 55.721 54.840 -0.091 0.000 0.770 72 L CB -0.250 41.814 42.059 0.008 0.000 0.914 72 L HN 0.728 nan 8.230 nan 0.000 0.439 73 E N 0.143 120.315 120.200 -0.046 0.000 2.058 73 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 73 E C 2.163 178.726 176.600 -0.062 0.000 0.997 73 E CA 2.035 58.413 56.400 -0.036 0.000 0.801 73 E CB -0.379 29.313 29.700 -0.014 0.000 0.746 73 E HN 0.358 nan 8.360 nan 0.000 0.450 74 T N 0.101 114.607 114.554 -0.080 0.000 2.746 74 T HA -0.124 4.224 4.350 -0.003 0.000 0.267 74 T C 2.010 176.628 174.700 -0.136 0.000 1.039 74 T CA 1.280 63.327 62.100 -0.089 0.000 1.142 74 T CB -0.298 68.523 68.868 -0.078 0.000 0.866 74 T HN -0.025 nan 8.240 nan 0.000 0.444 75 V N 1.611 121.388 119.914 -0.227 0.000 2.358 75 V HA -0.088 4.030 4.120 -0.003 0.000 0.246 75 V C 2.894 178.879 176.094 -0.182 0.000 1.047 75 V CA 1.556 63.673 62.300 -0.305 0.000 1.035 75 V CB -1.161 30.308 31.823 -0.591 0.000 0.658 75 V HN 0.528 nan 8.190 nan 0.000 0.452 76 A N -0.144 122.598 122.820 -0.130 0.000 1.929 76 A HA -0.189 4.129 4.320 -0.003 0.000 0.216 76 A C 2.175 179.733 177.584 -0.044 0.000 1.176 76 A CA 1.732 53.731 52.037 -0.064 0.000 0.628 76 A CB -0.418 18.565 19.000 -0.029 0.000 0.816 76 A HN 0.522 nan 8.150 nan 0.000 0.444 77 E N 0.251 120.420 120.200 -0.052 0.000 2.077 77 E HA -0.130 4.218 4.350 -0.003 0.000 0.193 77 E C 1.841 178.415 176.600 -0.044 0.000 0.989 77 E CA 1.207 57.583 56.400 -0.040 0.000 0.800 77 E CB -0.354 29.322 29.700 -0.040 0.000 0.746 77 E HN 0.597 nan 8.360 nan 0.000 0.452 78 L N 0.011 121.198 121.223 -0.060 0.000 2.017 78 L HA -0.162 4.176 4.340 -0.003 0.000 0.208 78 L C 2.461 179.305 176.870 -0.043 0.000 1.073 78 L CA 1.085 55.892 54.840 -0.055 0.000 0.745 78 L CB -0.420 41.596 42.059 -0.071 0.000 0.894 78 L HN 0.231 nan 8.230 nan 0.000 0.432 79 I N -0.165 120.378 120.570 -0.045 0.000 2.163 79 I HA -0.340 3.829 4.170 -0.003 0.000 0.243 79 I C 2.812 178.936 176.117 0.011 0.000 1.085 79 I CA 1.340 62.629 61.300 -0.018 0.000 1.347 79 I CB -0.533 37.458 38.000 -0.015 0.000 1.044 79 I HN 0.236 nan 8.210 nan 0.000 0.408 80 A N 0.939 123.762 122.820 0.004 0.000 1.845 80 A HA -0.246 4.072 4.320 -0.003 0.000 0.215 80 A C 2.540 180.122 177.584 -0.003 0.000 1.195 80 A CA 2.511 54.553 52.037 0.008 0.000 0.616 80 A CB -1.059 17.933 19.000 -0.013 0.000 0.832 80 A HN 0.529 nan 8.150 nan 0.000 0.443 81 S N -0.094 115.594 115.700 -0.020 0.000 2.356 81 S HA -0.206 4.262 4.470 -0.003 0.000 0.223 81 S C 1.910 176.495 174.600 -0.026 0.000 1.032 81 S CA 1.634 59.818 58.200 -0.027 0.000 1.005 81 S CB -0.456 62.724 63.200 -0.034 0.000 0.867 81 S HN 0.558 nan 8.310 nan 0.000 0.449 82 K N 0.568 120.953 120.400 -0.026 0.000 2.148 82 K HA -0.024 4.294 4.320 -0.003 0.000 0.204 82 K C 2.291 178.872 176.600 -0.032 0.000 1.050 82 K CA 1.592 57.855 56.287 -0.040 0.000 0.942 82 K CB -0.449 32.028 32.500 -0.039 0.000 0.724 82 K HN 0.474 nan 8.250 nan 0.000 0.446 83 T N 1.742 116.320 114.554 0.040 0.000 2.812 83 T HA -0.043 4.305 4.350 -0.003 0.000 0.264 83 T C 1.816 176.597 174.700 0.135 0.000 1.042 83 T CA 0.863 63.058 62.100 0.158 0.000 1.140 83 T CB -0.067 68.921 68.868 0.201 0.000 0.870 83 T HN 0.108 nan 8.240 nan 0.000 0.445 84 L N 0.729 121.992 121.223 0.067 0.000 2.141 84 L HA -0.027 4.311 4.340 -0.003 0.000 0.209 84 L C 2.739 179.616 176.870 0.010 0.000 1.094 84 L CA 1.235 56.106 54.840 0.051 0.000 0.763 84 L CB -0.466 41.599 42.059 0.010 0.000 0.908 84 L HN 0.335 nan 8.230 nan 0.000 0.437 85 E N 0.724 120.901 120.200 -0.038 0.000 2.072 85 E HA -0.257 4.091 4.350 -0.003 0.000 0.191 85 E C 2.192 178.707 176.600 -0.142 0.000 0.985 85 E CA 1.138 57.495 56.400 -0.072 0.000 0.801 85 E CB 0.190 29.843 29.700 -0.078 0.000 0.750 85 E HN 0.299 nan 8.360 nan 0.000 0.452 86 K N -0.769 119.453 120.400 -0.296 0.000 2.262 86 K HA 0.006 4.324 4.320 -0.003 0.000 0.200 86 K C -0.403 175.768 176.600 -0.714 0.000 1.049 86 K CA 0.306 56.237 56.287 -0.593 0.000 0.979 86 K CB 0.288 32.231 32.500 -0.929 0.000 0.773 86 K HN -0.029 nan 8.250 nan 0.000 0.474 87 F N 2.094 122.089 119.950 0.075 0.000 2.451 87 F HA 0.205 4.730 4.527 -0.002 0.000 0.367 87 F C 0.982 176.821 175.800 0.065 0.000 1.100 87 F CA -1.232 56.816 58.000 0.080 0.000 1.171 87 F CB 0.758 39.777 39.000 0.032 0.000 1.405 87 F HN 0.081 nan 8.300 nan 0.000 0.482 88 H N 0.893 120.026 119.070 0.105 0.000 2.457 88 H HA -0.151 4.403 4.556 -0.003 0.000 0.297 88 H C 0.988 176.370 175.328 0.090 0.000 1.092 88 H CA 1.844 57.934 56.048 0.069 0.000 1.309 88 H CB -0.147 29.637 29.762 0.036 0.000 1.382 88 H HN 0.606 nan 8.280 nan 0.000 0.535 89 Q N 0.810 120.285 119.800 -0.543 0.000 2.135 89 Q HA 0.041 4.379 4.340 -0.003 0.000 0.204 89 Q C 0.855 176.806 176.000 -0.082 0.000 0.981 89 Q CA 0.722 56.311 55.803 -0.357 0.000 0.856 89 Q CB 0.093 28.654 28.738 -0.294 0.000 0.902 89 Q HN 0.470 nan 8.270 nan 0.000 0.425 90 I N 2.202 122.782 120.570 0.016 0.000 2.648 90 I HA -0.105 4.063 4.170 -0.003 0.000 0.284 90 I C 0.982 177.145 176.117 0.077 0.000 1.153 90 I CA -0.159 61.188 61.300 0.078 0.000 1.426 90 I CB 0.498 38.578 38.000 0.134 0.000 1.381 90 I HN 0.170 nan 8.210 nan 0.000 0.571 91 N N 4.771 123.535 118.700 0.105 0.000 2.415 91 N HA 0.245 4.983 4.740 -0.003 0.000 0.174 91 N C 0.047 175.570 175.510 0.021 0.000 1.048 91 N CA 0.288 53.383 53.050 0.075 0.000 0.895 91 N CB 0.705 39.254 38.487 0.103 0.000 1.036 91 N HN 0.696 nan 8.380 nan 0.000 0.449 92 A N 0.028 122.892 122.820 0.072 0.000 2.599 92 A HA 0.593 4.911 4.320 -0.003 0.000 0.294 92 A C -1.535 176.103 177.584 0.091 0.000 1.055 92 A CA -0.500 51.448 52.037 -0.148 0.000 0.683 92 A CB 1.153 19.865 19.000 -0.481 0.000 1.278 92 A HN -0.148 nan 8.150 nan 0.000 0.412 93 V N 1.266 121.115 119.914 -0.109 0.000 2.789 93 V HA 0.699 4.817 4.120 -0.003 0.000 0.311 93 V C -0.025 176.182 176.094 0.189 0.000 1.073 93 V CA -0.687 61.734 62.300 0.201 0.000 0.921 93 V CB 2.016 33.916 31.823 0.129 0.000 1.009 93 V HN 0.941 nan 8.190 nan 0.000 0.426 94 R N 2.476 123.319 120.500 0.571 0.000 2.437 94 R HA 0.794 5.132 4.340 -0.003 0.000 0.310 94 R C -1.922 174.563 176.300 0.309 0.000 0.955 94 R CA -0.325 56.101 56.100 0.543 0.000 0.851 94 R CB 1.863 32.647 30.300 0.808 0.000 1.161 94 R HN 0.562 nan 8.270 nan 0.000 0.446 95 V N 4.999 125.035 119.914 0.203 0.000 2.487 95 V HA 0.386 4.504 4.120 -0.003 0.000 0.298 95 V C -0.684 175.472 176.094 0.104 0.000 1.028 95 V CA -0.870 61.508 62.300 0.130 0.000 0.860 95 V CB 1.894 33.766 31.823 0.083 0.000 0.991 95 V HN 0.720 nan 8.190 nan 0.000 0.427 96 K N 5.498 125.948 120.400 0.082 0.000 2.425 96 K HA 0.623 4.941 4.320 -0.003 0.000 0.259 96 K C -1.241 175.372 176.600 0.021 0.000 0.978 96 K CA -0.477 55.844 56.287 0.057 0.000 0.883 96 K CB 2.395 34.925 32.500 0.049 0.000 1.110 96 K HN 0.485 nan 8.250 nan 0.000 0.436 97 L N 2.465 123.705 121.223 0.028 0.000 2.325 97 L HA 0.453 4.791 4.340 -0.003 0.000 0.281 97 L C -1.034 175.869 176.870 0.055 0.000 1.004 97 L CA -0.217 54.640 54.840 0.029 0.000 0.823 97 L CB 1.643 43.703 42.059 0.002 0.000 1.236 97 L HN 0.679 nan 8.230 nan 0.000 0.415 98 S N 3.518 119.247 115.700 0.048 0.000 2.595 98 S HA 0.554 5.022 4.470 -0.003 0.000 0.281 98 S C -1.298 173.376 174.600 0.122 0.000 1.117 98 S CA -0.988 57.253 58.200 0.070 0.000 0.873 98 S CB 2.380 65.479 63.200 -0.168 0.000 1.108 98 S HN 0.424 nan 8.310 nan 0.000 0.477 99 K N 1.424 121.905 120.400 0.135 0.000 2.367 99 K HA 0.333 4.651 4.320 -0.003 0.000 0.263 99 K C -2.381 174.242 176.600 0.038 0.000 1.000 99 K CA -2.045 54.249 56.287 0.011 0.000 0.891 99 K CB 1.524 34.026 32.500 0.003 0.000 1.117 99 K HN 0.215 nan 8.250 nan 0.000 0.443 100 P HA -0.058 nan 4.420 nan 0.000 0.225 100 P C -0.522 176.773 177.300 -0.009 0.000 1.156 100 P CA 0.772 63.897 63.100 0.042 0.000 0.787 100 P CB 0.358 32.056 31.700 -0.004 0.000 0.802 101 N N -0.221 118.433 118.700 -0.077 0.000 2.682 101 N HA 0.174 4.912 4.740 -0.003 0.000 0.252 101 N C -1.205 174.254 175.510 -0.084 0.000 1.081 101 N CA -0.321 52.682 53.050 -0.078 0.000 0.844 101 N CB 1.800 40.224 38.487 -0.105 0.000 1.167 101 N HN -0.212 nan 8.380 nan 0.000 0.523 102 V N 1.309 121.199 119.914 -0.039 0.000 2.408 102 V HA 0.352 4.470 4.120 -0.003 0.000 0.267 102 V C 0.940 177.021 176.094 -0.021 0.000 1.047 102 V CA -1.001 61.285 62.300 -0.024 0.000 0.937 102 V CB 0.736 32.561 31.823 0.004 0.000 0.999 102 V HN 0.626 nan 8.190 nan 0.000 0.472 103 A N 5.312 128.119 122.820 -0.023 0.000 2.540 103 A HA 0.451 4.770 4.320 -0.003 0.000 0.239 103 A C 1.061 178.644 177.584 -0.002 0.000 1.061 103 A CA 0.317 52.346 52.037 -0.013 0.000 0.758 103 A CB -0.413 18.583 19.000 -0.007 0.000 0.991 103 A HN 1.273 nan 8.150 nan 0.000 0.502 104 L N 0.482 121.704 121.223 -0.002 0.000 4.800 104 L HA -0.170 4.168 4.340 -0.003 0.000 0.400 104 L C -0.091 176.779 176.870 -0.000 0.000 0.857 104 L CA -0.078 54.763 54.840 0.002 0.000 1.908 104 L CB -1.453 40.610 42.059 0.006 0.000 1.598 104 L HN 0.638 nan 8.230 nan 0.000 0.593 105 I N 1.833 122.401 120.570 -0.003 0.000 2.363 105 I HA 0.040 4.208 4.170 -0.003 0.000 0.292 105 I C 1.558 177.672 176.117 -0.006 0.000 1.075 105 I CA 0.525 61.822 61.300 -0.004 0.000 1.333 105 I CB 1.125 39.122 38.000 -0.005 0.000 1.415 105 I HN 0.196 nan 8.210 nan 0.000 0.502 106 K N 3.304 123.701 120.400 -0.005 0.000 2.487 106 K HA 0.038 4.356 4.320 -0.003 0.000 0.192 106 K C 0.701 177.297 176.600 -0.007 0.000 1.027 106 K CA 0.149 56.432 56.287 -0.005 0.000 1.054 106 K CB 0.209 32.707 32.500 -0.004 0.000 0.824 106 K HN 0.654 nan 8.250 nan 0.000 0.510 107 S N 0.002 115.697 115.700 -0.009 0.000 2.621 107 S HA 0.319 4.787 4.470 -0.003 0.000 0.302 107 S C 0.041 174.633 174.600 -0.013 0.000 1.093 107 S CA -0.875 57.319 58.200 -0.011 0.000 1.017 107 S CB 1.763 64.956 63.200 -0.012 0.000 1.077 107 S HN -0.094 nan 8.310 nan 0.000 0.517 108 T N 3.246 117.792 114.554 -0.015 0.000 2.919 108 T HA 0.486 4.834 4.350 -0.003 0.000 0.302 108 T C 0.188 174.873 174.700 -0.024 0.000 1.031 108 T CA -0.203 61.887 62.100 -0.016 0.000 1.127 108 T CB -0.119 68.740 68.868 -0.015 0.000 0.952 108 T HN 0.738 nan 8.240 nan 0.000 0.540 109 I N -0.637 119.917 120.570 -0.026 0.000 3.263 109 I HA 0.509 4.677 4.170 -0.003 0.000 0.314 109 I C -0.491 175.601 176.117 -0.042 0.000 1.269 109 I CA -0.970 60.301 61.300 -0.047 0.000 0.942 109 I CB 1.642 39.611 38.000 -0.052 0.000 1.305 109 I HN 0.361 nan 8.210 nan 0.000 0.474 110 D N 0.815 121.160 120.400 -0.093 0.000 2.214 110 D HA 0.152 4.790 4.640 -0.003 0.000 0.217 110 D C -0.313 176.031 176.300 0.073 0.000 0.973 110 D CA 2.428 56.404 54.000 -0.041 0.000 0.880 110 D CB 0.236 40.949 40.800 -0.145 0.000 1.031 110 D HN 0.669 nan 8.370 nan 0.000 0.468 111 Y N -2.185 118.110 120.300 -0.008 0.000 2.774 111 Y HA 0.503 5.045 4.550 -0.012 0.000 0.346 111 Y C -2.043 173.860 175.900 0.005 0.000 1.222 111 Y CA -1.340 56.756 58.100 -0.006 0.000 1.088 111 Y CB 0.669 39.128 38.460 -0.001 0.000 1.354 111 Y HN -0.281 nan 8.280 nan 0.000 0.455 112 L N 1.488 122.858 121.223 0.245 0.000 2.381 112 L HA 0.984 5.322 4.340 -0.003 0.000 0.268 112 L C 0.018 177.048 176.870 0.266 0.000 0.997 112 L CA -0.630 54.308 54.840 0.165 0.000 0.818 112 L CB 2.077 44.187 42.059 0.084 0.000 1.310 112 L HN 1.160 nan 8.230 nan 0.000 0.416 113 G N 1.028 109.968 108.800 0.232 0.000 2.489 113 G HA2 0.578 4.536 3.960 -0.003 0.000 0.305 113 G HA3 0.578 4.536 3.960 -0.003 0.000 0.305 113 G C -1.526 173.456 174.900 0.137 0.000 1.311 113 G CA -0.289 44.926 45.100 0.193 0.000 0.813 113 G HN 0.528 nan 8.290 nan 0.000 0.480 114 V N -2.273 117.703 119.914 0.103 0.000 2.919 114 V HA 0.892 5.010 4.120 -0.003 0.000 0.316 114 V C -1.403 174.741 176.094 0.083 0.000 1.077 114 V CA -0.906 61.441 62.300 0.079 0.000 0.977 114 V CB 2.149 34.002 31.823 0.050 0.000 1.039 114 V HN 0.758 nan 8.190 nan 0.000 0.441 115 D N 2.153 122.602 120.400 0.082 0.000 2.479 115 D HA 0.570 5.209 4.640 -0.003 0.000 0.246 115 D C -1.020 175.339 176.300 0.098 0.000 1.336 115 D CA -0.219 53.838 54.000 0.095 0.000 0.967 115 D CB 1.458 42.320 40.800 0.102 0.000 1.275 115 D HN 0.848 nan 8.370 nan 0.000 0.577 116 I N 0.288 120.924 120.570 0.109 0.000 2.740 116 I HA 0.766 4.934 4.170 -0.003 0.000 0.303 116 I C -1.384 174.851 176.117 0.196 0.000 1.044 116 I CA -1.113 60.258 61.300 0.118 0.000 1.064 116 I CB 1.731 39.769 38.000 0.064 0.000 1.249 116 I HN 0.143 nan 8.210 nan 0.000 0.433 117 F N 4.427 124.369 119.950 -0.012 0.000 2.518 117 F HA 0.727 5.252 4.527 -0.004 0.000 0.323 117 F C -0.809 174.951 175.800 -0.065 0.000 1.129 117 F CA -0.517 57.450 58.000 -0.056 0.000 0.920 117 F CB 1.389 40.317 39.000 -0.120 0.000 1.160 117 F HN 0.410 nan 8.300 nan 0.000 0.440 118 R N 5.254 125.382 120.500 -0.620 0.000 2.483 118 R HA 0.238 4.576 4.340 -0.003 0.000 0.303 118 R C -0.887 175.055 176.300 -0.596 0.000 0.987 118 R CA -0.699 55.128 56.100 -0.455 0.000 0.881 118 R CB 2.071 32.245 30.300 -0.209 0.000 1.177 118 R HN 0.762 nan 8.270 nan 0.000 0.451 119 Q N 2.303 121.813 119.800 -0.483 0.000 2.260 119 Q HA 0.242 4.580 4.340 -0.003 0.000 0.242 119 Q C -0.264 175.626 176.000 -0.182 0.000 0.932 119 Q CA -0.554 55.036 55.803 -0.354 0.000 0.891 119 Q CB 1.558 30.157 28.738 -0.232 0.000 1.222 119 Q HN 0.389 nan 8.270 nan 0.000 0.453 120 R N 2.289 122.718 120.500 -0.119 0.000 2.537 120 R HA 0.011 4.349 4.340 -0.003 0.000 0.280 120 R C -0.491 175.781 176.300 -0.046 0.000 1.058 120 R CA 0.159 56.222 56.100 -0.060 0.000 1.057 120 R CB 0.436 30.724 30.300 -0.022 0.000 0.973 120 R HN 0.615 nan 8.270 nan 0.000 0.438 121 N N 0.000 118.679 118.700 -0.035 0.000 1.763 121 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 121 N CA 0.000 53.034 53.050 -0.026 0.000 0.885 121 N CB 0.000 38.469 38.487 -0.031 0.000 1.341 121 N HN 0.000 nan 8.380 nan 0.000 0.667