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 1fnl_1_A DATA FIRST_RESID 3 DATA SEQUENCE EDLPKAVVFL EPQWYSVLEK DSVTLKcQGA YSPEDNSTQW FHNESLISSQ DATA SEQUENCE ASSYFIDAAT VNDSGEYRcQ TNLSTLSDPV QLEVHIGWLL LQAPRWVFKE DATA SEQUENCE EDPIHLRcHS WKNTALHKVT YLQNGKDRKY FHHNSDFHIP KATLKDSGSY DATA SEQUENCE FcRGLVGSKN VSSETVNITI TQA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.591 176.600 -0.014 0.000 1.382 3 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 3 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 4 D N 1.375 121.765 120.400 -0.017 0.000 2.417 4 D HA 0.218 4.858 4.640 0.000 0.000 0.250 4 D C 0.434 176.720 176.300 -0.023 0.000 1.166 4 D CA -0.098 53.890 54.000 -0.020 0.000 0.881 4 D CB 0.476 41.264 40.800 -0.022 0.000 1.164 4 D HN 0.412 nan 8.370 nan 0.000 0.467 5 L N 4.086 125.293 121.223 -0.026 0.000 2.482 5 L HA 0.106 4.446 4.340 0.000 0.000 0.273 5 L C -1.652 175.197 176.870 -0.035 0.000 1.228 5 L CA -1.408 53.414 54.840 -0.030 0.000 0.827 5 L CB -0.191 41.846 42.059 -0.036 0.000 1.099 5 L HN 0.359 nan 8.230 nan 0.000 0.494 6 P HA 0.047 nan 4.420 nan 0.000 0.269 6 P C -1.050 176.221 177.300 -0.049 0.000 1.209 6 P CA -0.346 62.733 63.100 -0.036 0.000 0.776 6 P CB 0.397 32.081 31.700 -0.027 0.000 0.876 7 K N 1.759 122.128 120.400 -0.051 0.000 2.180 7 K HA 0.558 4.878 4.320 0.000 0.000 0.251 7 K C 0.034 176.591 176.600 -0.072 0.000 1.014 7 K CA -0.787 55.462 56.287 -0.063 0.000 0.913 7 K CB 0.308 32.770 32.500 -0.064 0.000 1.008 7 K HN 0.357 nan 8.250 nan 0.000 0.490 8 A N 1.267 124.033 122.820 -0.090 0.000 2.386 8 A HA 0.390 4.710 4.320 0.000 0.000 0.246 8 A C -0.460 177.061 177.584 -0.105 0.000 1.089 8 A CA -0.677 51.299 52.037 -0.102 0.000 0.790 8 A CB 0.464 19.381 19.000 -0.137 0.000 1.042 8 A HN 0.455 nan 8.150 nan 0.000 0.497 9 V N 1.234 121.088 119.914 -0.100 0.000 2.709 9 V HA 0.395 4.515 4.120 0.000 0.000 0.308 9 V C -0.353 175.596 176.094 -0.241 0.000 1.062 9 V CA -0.591 61.583 62.300 -0.210 0.000 0.901 9 V CB 1.728 33.400 31.823 -0.251 0.000 1.003 9 V HN 0.677 nan 8.190 nan 0.000 0.425 10 V N 4.812 124.549 119.914 -0.293 0.000 2.481 10 V HA 0.586 4.706 4.120 0.000 0.000 0.286 10 V C -0.676 175.222 176.094 -0.326 0.000 1.042 10 V CA -0.219 62.035 62.300 -0.078 0.000 0.928 10 V CB 1.380 33.275 31.823 0.120 0.000 0.986 10 V HN 0.685 nan 8.190 nan 0.000 0.462 11 F N 3.774 123.832 119.950 0.179 0.000 2.576 11 F HA 0.641 5.168 4.527 0.000 0.000 0.313 11 F C -0.210 175.642 175.800 0.086 0.000 1.078 11 F CA -0.735 57.325 58.000 0.100 0.000 0.921 11 F CB 1.811 40.850 39.000 0.064 0.000 1.232 11 F HN 0.162 nan 8.300 nan 0.000 0.459 12 L N 1.894 123.252 121.223 0.224 0.000 2.317 12 L HA 0.622 4.962 4.340 0.000 0.000 0.281 12 L C -0.836 176.057 176.870 0.037 0.000 1.024 12 L CA -0.726 54.170 54.840 0.094 0.000 0.810 12 L CB 1.811 43.902 42.059 0.054 0.000 1.240 12 L HN 0.507 nan 8.230 nan 0.000 0.427 13 E N 5.308 125.511 120.200 0.005 0.000 2.244 13 E HA 0.430 4.780 4.350 0.000 0.000 0.260 13 E C -2.600 173.977 176.600 -0.038 0.000 0.884 13 E CA -2.089 54.287 56.400 -0.041 0.000 0.777 13 E CB 1.827 31.519 29.700 -0.014 0.000 1.197 13 E HN 0.135 nan 8.360 nan 0.000 0.416 14 P HA 0.017 nan 4.420 nan 0.000 0.274 14 P C 0.109 177.184 177.300 -0.374 0.000 1.260 14 P CA -0.042 62.898 63.100 -0.267 0.000 0.793 14 P CB 0.652 32.185 31.700 -0.278 0.000 1.048 15 Q N -0.601 118.823 119.800 -0.627 0.000 2.437 15 Q HA -0.100 4.240 4.340 0.000 0.000 0.210 15 Q C -0.107 175.714 176.000 -0.299 0.000 0.972 15 Q CA 0.545 56.078 55.803 -0.448 0.000 0.903 15 Q CB -0.719 27.732 28.738 -0.479 0.000 0.967 15 Q HN 0.403 nan 8.270 nan 0.000 0.486 16 W N 2.182 123.464 121.300 -0.031 0.000 2.417 16 W HA 0.015 4.675 4.660 -0.000 0.000 0.332 16 W C 0.769 177.267 176.519 -0.036 0.000 1.413 16 W CA -1.058 56.232 57.345 -0.092 0.000 1.299 16 W CB 0.072 29.422 29.460 -0.184 0.000 1.304 16 W HN 0.198 nan 8.180 nan 0.000 0.565 17 Y N 0.947 121.434 120.300 0.313 0.000 2.516 17 Y HA 0.104 4.654 4.550 0.000 0.000 0.291 17 Y C 0.845 176.902 175.900 0.261 0.000 1.131 17 Y CA 0.028 58.286 58.100 0.265 0.000 1.281 17 Y CB -0.666 37.998 38.460 0.339 0.000 1.013 17 Y HN 0.123 nan 8.280 nan 0.000 0.554 18 S N 1.425 116.940 115.700 -0.308 0.000 2.482 18 S HA 0.779 5.249 4.470 0.000 0.000 0.303 18 S C -0.577 174.013 174.600 -0.017 0.000 1.091 18 S CA -0.107 58.053 58.200 -0.068 0.000 1.057 18 S CB 1.968 65.039 63.200 -0.215 0.000 1.031 18 S HN 0.703 nan 8.310 nan 0.000 0.485 19 V N 0.676 120.658 119.914 0.114 0.000 3.160 19 V HA 0.714 4.834 4.120 0.000 0.000 0.310 19 V C -0.875 175.306 176.094 0.145 0.000 1.181 19 V CA -1.314 61.035 62.300 0.081 0.000 1.047 19 V CB 1.236 33.089 31.823 0.050 0.000 1.068 19 V HN 0.939 nan 8.190 nan 0.000 0.441 20 L N 0.877 122.171 121.223 0.118 0.000 2.360 20 L HA 0.530 4.870 4.340 0.000 0.000 0.271 20 L C 0.703 177.529 176.870 -0.074 0.000 1.057 20 L CA -0.516 54.384 54.840 0.101 0.000 0.803 20 L CB 1.266 43.373 42.059 0.079 0.000 1.207 20 L HN 0.754 nan 8.230 nan 0.000 0.445 21 E N 1.930 122.099 120.200 -0.051 0.000 2.481 21 E HA -0.074 4.276 4.350 0.000 0.000 0.263 21 E C 0.016 176.275 176.600 -0.570 0.000 0.992 21 E CA 0.566 56.863 56.400 -0.171 0.000 0.938 21 E CB 0.329 30.082 29.700 0.088 0.000 0.933 21 E HN 0.477 nan 8.360 nan 0.000 0.453 22 K N 0.280 120.460 120.400 -0.366 0.000 3.609 22 K HA -0.141 4.179 4.320 0.000 0.000 0.277 22 K C -0.470 175.950 176.600 -0.300 0.000 1.196 22 K CA 1.006 57.067 56.287 -0.376 0.000 1.022 22 K CB -0.726 31.432 32.500 -0.570 0.000 1.292 22 K HN 0.513 nan 8.250 nan 0.000 0.484 23 D N 1.130 121.378 120.400 -0.252 0.000 2.362 23 D HA 0.187 4.827 4.640 0.000 0.000 0.242 23 D C 0.074 176.283 176.300 -0.152 0.000 1.132 23 D CA 0.267 54.182 54.000 -0.142 0.000 0.907 23 D CB 0.987 41.747 40.800 -0.068 0.000 1.195 23 D HN -0.014 nan 8.370 nan 0.000 0.429 24 S N 0.051 115.682 115.700 -0.115 0.000 2.541 24 S HA 0.586 5.056 4.470 0.000 0.000 0.283 24 S C -0.327 174.200 174.600 -0.122 0.000 1.196 24 S CA -0.754 57.340 58.200 -0.176 0.000 1.062 24 S CB 1.357 64.555 63.200 -0.003 0.000 1.009 24 S HN 0.158 nan 8.310 nan 0.000 0.502 25 V N 2.444 122.223 119.914 -0.225 0.000 2.760 25 V HA 0.507 4.627 4.120 0.000 0.000 0.309 25 V C -0.363 175.672 176.094 -0.098 0.000 1.077 25 V CA -0.722 61.504 62.300 -0.124 0.000 0.910 25 V CB 2.366 34.094 31.823 -0.158 0.000 1.008 25 V HN 0.877 nan 8.190 nan 0.000 0.424 26 T N 5.910 120.477 114.554 0.023 0.000 2.770 26 T HA 0.542 4.892 4.350 0.000 0.000 0.283 26 T C -0.569 174.111 174.700 -0.032 0.000 0.988 26 T CA -0.425 61.720 62.100 0.074 0.000 0.957 26 T CB 0.841 69.795 68.868 0.142 0.000 0.930 26 T HN 0.262 nan 8.240 nan 0.000 0.443 27 L N 4.041 125.170 121.223 -0.156 0.000 2.264 27 L HA 0.488 4.828 4.340 0.000 0.000 0.289 27 L C 0.426 177.296 176.870 0.000 0.000 1.044 27 L CA -0.269 54.444 54.840 -0.211 0.000 0.807 27 L CB 0.798 42.426 42.059 -0.718 0.000 1.192 27 L HN 0.524 nan 8.230 nan 0.000 0.425 28 K N 2.077 122.672 120.400 0.326 0.000 2.207 28 K HA 0.428 4.748 4.320 0.000 0.000 0.255 28 K C -0.928 176.077 176.600 0.674 0.000 0.941 28 K CA -0.458 56.112 56.287 0.473 0.000 0.825 28 K CB 2.472 35.162 32.500 0.316 0.000 1.119 28 K HN 0.530 nan 8.250 nan 0.000 0.430 29 c N 3.111 122.075 118.600 0.607 0.000 2.281 29 c HA 0.230 4.800 4.570 0.000 0.000 0.323 29 c C -0.298 173.934 174.090 0.236 0.000 1.270 29 c CA -0.426 56.076 56.329 0.288 0.000 1.559 29 c CB 0.309 42.816 42.510 -0.006 0.000 2.239 29 c HN 0.812 nan 8.230 nan 0.000 0.488 30 Q N 4.216 124.151 119.800 0.225 0.000 2.322 30 Q HA 0.595 4.935 4.340 0.000 0.000 0.256 30 Q C -0.001 176.021 176.000 0.037 0.000 0.960 30 Q CA 0.066 55.985 55.803 0.194 0.000 0.934 30 Q CB 0.920 29.877 28.738 0.365 0.000 1.200 30 Q HN 1.033 nan 8.270 nan 0.000 0.435 31 G N 1.642 110.409 108.800 -0.056 0.000 2.559 31 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 31 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 31 G C -1.927 172.714 174.900 -0.431 0.000 1.424 31 G CA -0.264 44.700 45.100 -0.227 0.000 0.786 31 G HN 0.703 nan 8.290 nan 0.000 0.485 32 A N -0.787 121.749 122.820 -0.474 0.000 2.311 32 A HA 0.930 5.250 4.320 0.000 0.000 0.334 32 A C -1.484 175.693 177.584 -0.679 0.000 1.139 32 A CA -0.622 51.145 52.037 -0.449 0.000 0.830 32 A CB 0.971 19.863 19.000 -0.179 0.000 1.234 32 A HN 0.755 nan 8.150 nan 0.000 0.483 33 Y N 0.061 120.367 120.300 0.009 0.000 2.499 33 Y HA 0.526 5.076 4.550 0.000 0.000 0.347 33 Y C 0.835 176.740 175.900 0.008 0.000 0.987 33 Y CA -0.465 57.640 58.100 0.009 0.000 1.044 33 Y CB 2.164 40.631 38.460 0.013 0.000 1.245 33 Y HN 0.786 nan 8.280 nan 0.000 0.461 34 S N 0.875 116.668 115.700 0.155 0.000 2.652 34 S HA 0.365 4.835 4.470 0.000 0.000 0.270 34 S C -2.201 172.453 174.600 0.091 0.000 1.243 34 S CA -1.250 57.004 58.200 0.089 0.000 0.999 34 S CB 1.660 64.896 63.200 0.060 0.000 0.973 34 S HN 0.435 nan 8.310 nan 0.000 0.544 35 P HA -0.147 nan 4.420 nan 0.000 0.216 35 P C 1.143 178.465 177.300 0.037 0.000 1.150 35 P CA 1.309 64.435 63.100 0.045 0.000 0.843 35 P CB -0.007 31.712 31.700 0.031 0.000 0.787 36 E N -1.183 119.039 120.200 0.037 0.000 2.479 36 E HA 0.046 4.396 4.350 0.000 0.000 0.193 36 E C -0.185 176.435 176.600 0.034 0.000 1.049 36 E CA 0.439 56.857 56.400 0.029 0.000 0.870 36 E CB -0.348 29.366 29.700 0.024 0.000 0.944 36 E HN 0.154 nan 8.360 nan 0.000 0.492 37 D N 1.155 121.587 120.400 0.053 0.000 2.354 37 D HA 0.071 4.711 4.640 0.000 0.000 0.230 37 D C -0.763 175.603 176.300 0.110 0.000 1.361 37 D CA -0.411 53.627 54.000 0.064 0.000 0.992 37 D CB 0.087 40.927 40.800 0.067 0.000 1.409 37 D HN 0.121 nan 8.370 nan 0.000 0.573 38 N N 1.650 120.370 118.700 0.033 0.000 2.338 38 N HA 0.065 4.805 4.740 0.000 0.000 0.251 38 N C -0.086 175.320 175.510 -0.173 0.000 1.199 38 N CA -0.573 52.419 53.050 -0.097 0.000 0.879 38 N CB 0.553 38.844 38.487 -0.326 0.000 1.159 38 N HN 0.230 nan 8.380 nan 0.000 0.514 39 S N 0.365 116.089 115.700 0.039 0.000 2.585 39 S HA 0.289 4.759 4.470 0.000 0.000 0.273 39 S C 0.051 174.749 174.600 0.163 0.000 1.339 39 S CA -0.004 58.229 58.200 0.054 0.000 1.028 39 S CB 1.496 64.731 63.200 0.058 0.000 0.906 39 S HN 0.119 nan 8.310 nan 0.000 0.528 40 T N 2.171 116.807 114.554 0.138 0.000 2.861 40 T HA 0.475 4.825 4.350 0.000 0.000 0.287 40 T C -1.048 173.662 174.700 0.017 0.000 1.003 40 T CA -0.554 61.621 62.100 0.126 0.000 0.977 40 T CB 1.615 70.589 68.868 0.176 0.000 0.996 40 T HN 0.650 nan 8.240 nan 0.000 0.448 41 Q N 1.331 121.066 119.800 -0.108 0.000 2.293 41 Q HA 0.531 4.871 4.340 0.000 0.000 0.261 41 Q C -1.402 174.312 176.000 -0.477 0.000 0.960 41 Q CA -0.279 55.389 55.803 -0.226 0.000 0.882 41 Q CB 1.585 30.204 28.738 -0.197 0.000 1.275 41 Q HN 0.604 nan 8.270 nan 0.000 0.445 42 W N 2.670 123.738 121.300 -0.387 0.000 2.606 42 W HA 0.649 5.309 4.660 0.000 0.000 0.332 42 W C -0.946 175.180 176.519 -0.656 0.000 1.052 42 W CA -0.361 56.795 57.345 -0.315 0.000 1.223 42 W CB 1.089 30.462 29.460 -0.145 0.000 1.383 42 W HN 0.491 nan 8.180 nan 0.000 0.524 43 F N 1.736 121.836 119.950 0.250 0.000 2.540 43 F HA 0.272 4.799 4.527 0.000 0.000 0.317 43 F C -0.136 175.712 175.800 0.079 0.000 1.104 43 F CA -1.120 56.948 58.000 0.114 0.000 0.913 43 F CB 1.727 40.744 39.000 0.028 0.000 1.170 43 F HN 0.247 nan 8.300 nan 0.000 0.450 44 H N 4.077 123.130 119.070 -0.028 0.000 2.638 44 H HA 0.260 4.816 4.556 0.000 0.000 0.317 44 H C -0.394 174.810 175.328 -0.206 0.000 1.006 44 H CA -0.685 55.123 56.048 -0.400 0.000 1.222 44 H CB 0.489 30.012 29.762 -0.398 0.000 1.419 44 H HN 0.734 nan 8.280 nan 0.000 0.489 45 N N 4.489 123.025 118.700 -0.274 0.000 2.705 45 N HA -0.226 4.514 4.740 0.000 0.000 0.255 45 N C 0.132 175.559 175.510 -0.139 0.000 1.008 45 N CA 1.583 54.490 53.050 -0.239 0.000 0.742 45 N CB -0.800 37.458 38.487 -0.381 0.000 0.906 45 N HN 0.902 nan 8.380 nan 0.000 0.541 46 E N -3.017 117.153 120.200 -0.049 0.000 4.071 46 E HA -0.184 4.166 4.350 0.000 0.000 0.355 46 E C -0.736 175.915 176.600 0.085 0.000 0.653 46 E CA 1.606 57.986 56.400 -0.034 0.000 1.298 46 E CB -1.163 28.490 29.700 -0.079 0.000 1.712 46 E HN 0.547 nan 8.360 nan 0.000 0.416 47 S N 0.061 115.815 115.700 0.090 0.000 2.480 47 S HA 0.504 4.974 4.470 0.000 0.000 0.286 47 S C -0.186 174.539 174.600 0.208 0.000 1.180 47 S CA -0.677 57.594 58.200 0.117 0.000 1.075 47 S CB 1.128 64.335 63.200 0.010 0.000 0.996 47 S HN 0.287 nan 8.310 nan 0.000 0.487 48 L N 5.384 126.722 121.223 0.192 0.000 2.455 48 L HA 0.307 4.647 4.340 0.000 0.000 0.272 48 L C 0.637 177.488 176.870 -0.031 0.000 1.174 48 L CA 0.657 55.477 54.840 -0.033 0.000 0.869 48 L CB 0.119 42.172 42.059 -0.009 0.000 1.130 48 L HN 0.800 nan 8.230 nan 0.000 0.474 49 I N 0.421 120.943 120.570 -0.080 0.000 4.456 49 I HA 0.420 4.590 4.170 0.000 0.000 0.329 49 I C 0.299 176.489 176.117 0.122 0.000 1.313 49 I CA -0.012 61.295 61.300 0.011 0.000 1.205 49 I CB 0.481 38.416 38.000 -0.108 0.000 1.179 49 I HN 0.582 nan 8.210 nan 0.000 0.419 50 S N -0.119 115.644 115.700 0.103 0.000 2.542 50 S HA 0.499 4.969 4.470 0.000 0.000 0.276 50 S C -0.277 174.398 174.600 0.126 0.000 1.148 50 S CA -0.252 58.078 58.200 0.216 0.000 0.886 50 S CB 1.880 65.357 63.200 0.461 0.000 1.109 50 S HN 0.161 nan 8.310 nan 0.000 0.458 51 S N 2.438 118.203 115.700 0.109 0.000 2.819 51 S HA 0.147 4.617 4.470 0.000 0.000 0.249 51 S C 0.691 175.339 174.600 0.079 0.000 1.030 51 S CA 0.157 58.394 58.200 0.061 0.000 1.052 51 S CB 0.874 64.094 63.200 0.034 0.000 1.017 51 S HN 0.759 nan 8.310 nan 0.000 0.576 52 Q N 1.360 121.229 119.800 0.115 0.000 2.477 52 Q HA 0.534 4.874 4.340 0.000 0.000 0.197 52 Q C 0.476 176.538 176.000 0.103 0.000 0.706 52 Q CA 0.475 56.328 55.803 0.083 0.000 0.900 52 Q CB -0.285 28.479 28.738 0.044 0.000 1.285 52 Q HN 0.162 nan 8.270 nan 0.000 0.504 53 A N 1.597 124.499 122.820 0.137 0.000 2.462 53 A HA 0.402 4.722 4.320 0.000 0.000 0.243 53 A C 1.134 178.895 177.584 0.296 0.000 1.076 53 A CA 0.332 52.456 52.037 0.145 0.000 0.773 53 A CB 0.244 19.305 19.000 0.102 0.000 1.010 53 A HN 0.688 nan 8.150 nan 0.000 0.493 54 S N 1.347 117.195 115.700 0.247 0.000 2.423 54 S HA -0.009 4.461 4.470 0.000 0.000 0.231 54 S C 0.880 175.836 174.600 0.594 0.000 1.014 54 S CA 1.220 59.652 58.200 0.388 0.000 0.965 54 S CB -0.232 63.148 63.200 0.300 0.000 0.785 54 S HN 0.593 nan 8.310 nan 0.000 0.495 55 S N -0.005 115.929 115.700 0.390 0.000 2.578 55 S HA 0.615 5.085 4.470 0.000 0.000 0.301 55 S C -1.466 173.131 174.600 -0.004 0.000 1.091 55 S CA -0.635 57.715 58.200 0.249 0.000 1.032 55 S CB 1.225 64.490 63.200 0.109 0.000 1.064 55 S HN 0.459 nan 8.310 nan 0.000 0.508 56 Y N 2.205 122.189 120.300 -0.526 0.000 2.332 56 Y HA 0.550 5.100 4.550 0.000 0.000 0.326 56 Y C -1.395 174.309 175.900 -0.326 0.000 0.978 56 Y CA -1.055 56.679 58.100 -0.611 0.000 1.205 56 Y CB 0.617 38.335 38.460 -1.236 0.000 1.131 56 Y HN 0.615 nan 8.280 nan 0.000 0.462 57 F N 7.564 127.169 119.950 -0.577 0.000 2.410 57 F HA 0.577 5.104 4.527 0.000 0.000 0.349 57 F C -1.016 174.563 175.800 -0.369 0.000 1.117 57 F CA -1.147 56.633 58.000 -0.367 0.000 1.104 57 F CB 0.535 39.375 39.000 -0.267 0.000 1.122 57 F HN 0.370 nan 8.300 nan 0.000 0.483 58 I N 6.754 126.814 120.570 -0.850 0.000 2.306 58 I HA 0.116 4.286 4.170 0.000 0.000 0.288 58 I C 0.492 175.939 176.117 -1.117 0.000 1.036 58 I CA -0.232 60.649 61.300 -0.699 0.000 1.221 58 I CB 1.257 39.034 38.000 -0.372 0.000 1.385 58 I HN 0.646 nan 8.210 nan 0.000 0.472 59 D N 5.313 125.137 120.400 -0.961 0.000 2.123 59 D HA -0.011 4.629 4.640 0.000 0.000 0.200 59 D C 0.611 176.690 176.300 -0.368 0.000 0.976 59 D CA 0.936 54.504 54.000 -0.720 0.000 0.831 59 D CB 0.457 41.110 40.800 -0.246 0.000 0.974 59 D HN 0.561 nan 8.370 nan 0.000 0.469 60 A N -0.310 122.341 122.820 -0.282 0.000 2.651 60 A HA 0.707 5.027 4.320 0.000 0.000 0.290 60 A C -0.310 177.172 177.584 -0.171 0.000 1.185 60 A CA -0.264 51.654 52.037 -0.197 0.000 0.746 60 A CB 0.878 19.795 19.000 -0.138 0.000 1.213 60 A HN 0.261 nan 8.150 nan 0.000 0.429 61 A N 2.111 124.826 122.820 -0.174 0.000 2.520 61 A HA 0.587 4.907 4.320 0.000 0.000 0.235 61 A C 0.868 178.409 177.584 -0.072 0.000 1.065 61 A CA 0.973 52.939 52.037 -0.119 0.000 0.764 61 A CB -0.120 18.820 19.000 -0.100 0.000 1.002 61 A HN 1.864 nan 8.150 nan 0.000 0.502 62 T N -1.695 112.842 114.554 -0.029 0.000 2.916 62 T HA 0.477 4.827 4.350 0.000 0.000 0.292 62 T C 0.933 175.652 174.700 0.031 0.000 1.064 62 T CA -0.087 62.018 62.100 0.008 0.000 1.011 62 T CB 0.920 69.797 68.868 0.015 0.000 1.152 62 T HN 1.496 nan 8.240 nan 0.000 0.510 63 V N -0.118 119.822 119.914 0.044 0.000 2.594 63 V HA -0.114 4.006 4.120 0.000 0.000 0.253 63 V C 2.210 178.338 176.094 0.057 0.000 1.069 63 V CA 1.970 64.294 62.300 0.041 0.000 1.082 63 V CB -1.322 30.519 31.823 0.029 0.000 0.680 63 V HN 0.987 nan 8.190 nan 0.000 0.469 64 N N 0.711 119.450 118.700 0.065 0.000 2.453 64 N HA -0.195 4.545 4.740 0.000 0.000 0.183 64 N C 1.217 176.825 175.510 0.163 0.000 1.041 64 N CA 1.377 54.487 53.050 0.100 0.000 0.900 64 N CB -0.150 38.389 38.487 0.085 0.000 0.961 64 N HN 0.573 nan 8.380 nan 0.000 0.443 65 D N 0.260 120.716 120.400 0.093 0.000 2.347 65 D HA 0.015 4.655 4.640 0.000 0.000 0.215 65 D C 0.239 176.599 176.300 0.101 0.000 0.976 65 D CA 0.264 54.281 54.000 0.027 0.000 0.884 65 D CB 0.081 40.877 40.800 -0.006 0.000 0.915 65 D HN 0.081 nan 8.370 nan 0.000 0.526 66 S N -0.060 115.735 115.700 0.158 0.000 2.568 66 S HA 0.448 4.918 4.470 0.000 0.000 0.282 66 S C 0.884 175.661 174.600 0.296 0.000 1.338 66 S CA 0.376 58.693 58.200 0.194 0.000 1.045 66 S CB 1.323 64.587 63.200 0.107 0.000 0.873 66 S HN 0.477 nan 8.310 nan 0.000 0.516 67 G N 1.812 110.772 108.800 0.266 0.000 2.302 67 G HA2 0.077 4.037 3.960 0.000 0.000 0.276 67 G HA3 0.077 4.037 3.960 0.000 0.000 0.276 67 G C -1.902 173.108 174.900 0.183 0.000 1.316 67 G CA -0.992 44.227 45.100 0.198 0.000 0.988 67 G HN 0.584 nan 8.290 nan 0.000 0.479 68 E N -0.295 119.940 120.200 0.059 0.000 2.216 68 E HA 0.562 4.912 4.350 0.000 0.000 0.279 68 E C -1.340 175.227 176.600 -0.055 0.000 0.997 68 E CA -0.290 56.155 56.400 0.076 0.000 0.817 68 E CB 1.632 31.356 29.700 0.039 0.000 1.096 68 E HN 0.375 nan 8.360 nan 0.000 0.393 69 Y N 1.142 121.564 120.300 0.204 0.000 2.446 69 Y HA 0.480 5.030 4.550 0.000 0.000 0.345 69 Y C 0.209 176.258 175.900 0.247 0.000 0.984 69 Y CA -0.730 57.529 58.100 0.264 0.000 1.058 69 Y CB 1.832 40.453 38.460 0.267 0.000 1.220 69 Y HN 0.286 nan 8.280 nan 0.000 0.455 70 R N 1.350 122.094 120.500 0.405 0.000 2.740 70 R HA 0.805 5.145 4.340 0.000 0.000 0.273 70 R C -1.471 174.902 176.300 0.121 0.000 0.998 70 R CA -0.769 55.462 56.100 0.218 0.000 0.900 70 R CB 1.937 32.316 30.300 0.132 0.000 1.223 70 R HN 0.888 nan 8.270 nan 0.000 0.466 71 c N -0.323 118.162 118.600 -0.191 0.000 3.213 71 c HA 0.868 5.438 4.570 0.000 0.000 0.319 71 c C -1.304 172.652 174.090 -0.223 0.000 1.386 71 c CA -0.616 55.397 56.329 -0.527 0.000 1.494 71 c CB 1.786 43.469 42.510 -1.379 0.000 1.905 71 c HN 1.015 nan 8.230 nan 0.000 0.456 72 Q N 0.481 120.154 119.800 -0.212 0.000 2.647 72 Q HA 0.698 5.038 4.340 0.000 0.000 0.283 72 Q C -1.030 174.921 176.000 -0.082 0.000 0.943 72 Q CA -0.247 55.502 55.803 -0.089 0.000 0.813 72 Q CB 1.587 30.348 28.738 0.038 0.000 1.477 72 Q HN 1.188 nan 8.270 nan 0.000 0.393 73 T N -1.739 112.770 114.554 -0.075 0.000 2.773 73 T HA 0.401 4.751 4.350 0.000 0.000 0.278 73 T C 0.533 175.225 174.700 -0.013 0.000 1.011 73 T CA -0.151 61.927 62.100 -0.036 0.000 1.014 73 T CB 0.966 69.680 68.868 -0.258 0.000 1.293 73 T HN 0.798 nan 8.240 nan 0.000 0.554 74 N N -0.196 118.522 118.700 0.030 0.000 2.461 74 N HA 0.050 4.790 4.740 0.000 0.000 0.188 74 N C 1.051 176.556 175.510 -0.010 0.000 1.134 74 N CA 0.408 53.472 53.050 0.025 0.000 0.878 74 N CB -0.354 38.167 38.487 0.057 0.000 0.972 74 N HN 0.679 nan 8.380 nan 0.000 0.456 75 L N -0.816 120.374 121.223 -0.055 0.000 2.717 75 L HA 0.273 4.614 4.340 0.000 0.000 0.239 75 L C -0.094 176.724 176.870 -0.087 0.000 1.086 75 L CA 0.041 54.841 54.840 -0.067 0.000 0.897 75 L CB 0.322 42.332 42.059 -0.081 0.000 1.214 75 L HN -0.041 nan 8.230 nan 0.000 0.508 76 S N 0.711 116.340 115.700 -0.118 0.000 2.474 76 S HA 0.337 4.807 4.470 0.000 0.000 0.321 76 S C 0.244 174.792 174.600 -0.087 0.000 1.080 76 S CA -0.578 57.557 58.200 -0.110 0.000 1.106 76 S CB 1.390 64.501 63.200 -0.148 0.000 0.984 76 S HN 0.272 nan 8.310 nan 0.000 0.464 77 T N 0.804 115.318 114.554 -0.068 0.000 2.748 77 T HA 0.289 4.639 4.350 0.000 0.000 0.304 77 T C 0.423 175.083 174.700 -0.068 0.000 1.041 77 T CA -0.788 61.277 62.100 -0.059 0.000 1.033 77 T CB 0.068 68.904 68.868 -0.053 0.000 0.995 77 T HN 0.349 nan 8.240 nan 0.000 0.536 78 L N 3.146 124.330 121.223 -0.066 0.000 2.776 78 L HA 0.091 4.431 4.340 0.000 0.000 0.283 78 L C 0.937 177.758 176.870 -0.083 0.000 1.194 78 L CA 0.710 55.502 54.840 -0.080 0.000 0.947 78 L CB -0.822 41.162 42.059 -0.126 0.000 1.255 78 L HN 1.036 nan 8.230 nan 0.000 0.481 79 S N 3.328 118.978 115.700 -0.084 0.000 2.584 79 S HA 0.194 4.664 4.470 0.000 0.000 0.270 79 S C 0.074 174.632 174.600 -0.070 0.000 1.346 79 S CA -0.835 57.312 58.200 -0.087 0.000 1.018 79 S CB 0.476 63.612 63.200 -0.106 0.000 0.899 79 S HN 0.651 nan 8.310 nan 0.000 0.542 80 D N 2.642 122.998 120.400 -0.073 0.000 2.368 80 D HA 0.311 4.951 4.640 0.000 0.000 0.240 80 D C -1.987 174.296 176.300 -0.028 0.000 1.169 80 D CA -0.928 53.039 54.000 -0.056 0.000 0.906 80 D CB 0.136 40.898 40.800 -0.064 0.000 1.187 80 D HN 0.470 nan 8.370 nan 0.000 0.435 81 P HA 0.154 nan 4.420 nan 0.000 0.282 81 P C -0.733 176.609 177.300 0.071 0.000 1.249 81 P CA -0.419 62.712 63.100 0.051 0.000 0.806 81 P CB 1.092 32.819 31.700 0.045 0.000 0.984 82 V N 3.390 123.390 119.914 0.144 0.000 2.495 82 V HA 0.227 4.347 4.120 0.000 0.000 0.298 82 V C 0.359 176.605 176.094 0.253 0.000 1.031 82 V CA -0.597 61.798 62.300 0.159 0.000 0.871 82 V CB 1.643 33.551 31.823 0.141 0.000 0.988 82 V HN 0.522 nan 8.190 nan 0.000 0.432 83 Q N 2.916 122.864 119.800 0.247 0.000 2.261 83 Q HA 0.528 4.868 4.340 0.000 0.000 0.252 83 Q C -1.130 175.076 176.000 0.343 0.000 0.915 83 Q CA -0.513 55.464 55.803 0.289 0.000 0.915 83 Q CB 1.973 30.870 28.738 0.266 0.000 1.204 83 Q HN 0.587 nan 8.270 nan 0.000 0.421 84 L N 2.532 123.966 121.223 0.351 0.000 2.381 84 L HA 0.410 4.750 4.340 0.000 0.000 0.274 84 L C -0.997 176.039 176.870 0.275 0.000 0.988 84 L CA -0.065 54.958 54.840 0.305 0.000 0.824 84 L CB 1.900 44.097 42.059 0.231 0.000 1.263 84 L HN 0.524 nan 8.230 nan 0.000 0.410 85 E N 3.822 124.191 120.200 0.281 0.000 2.176 85 E HA 0.593 4.943 4.350 0.000 0.000 0.267 85 E C -1.398 175.322 176.600 0.200 0.000 0.893 85 E CA -0.776 55.752 56.400 0.215 0.000 0.761 85 E CB 2.451 32.352 29.700 0.335 0.000 1.133 85 E HN 0.405 nan 8.360 nan 0.000 0.409 86 V N 4.256 124.214 119.914 0.073 0.000 2.448 86 V HA 0.286 4.406 4.120 0.000 0.000 0.295 86 V C -0.258 175.832 176.094 -0.007 0.000 1.025 86 V CA -0.722 61.640 62.300 0.103 0.000 0.859 86 V CB 1.196 33.058 31.823 0.065 0.000 0.988 86 V HN 0.676 nan 8.190 nan 0.000 0.431 87 H N 4.237 123.361 119.070 0.090 0.000 2.651 87 H HA 0.642 5.198 4.556 0.000 0.000 0.353 87 H C -0.976 174.452 175.328 0.166 0.000 1.178 87 H CA -0.686 55.426 56.048 0.106 0.000 1.224 87 H CB 2.831 32.652 29.762 0.098 0.000 1.702 87 H HN 0.427 nan 8.280 nan 0.000 0.550 88 I N 1.022 121.745 120.570 0.255 0.000 2.436 88 I HA 0.496 4.666 4.170 0.000 0.000 0.289 88 I C 0.224 176.397 176.117 0.093 0.000 1.010 88 I CA -0.167 61.262 61.300 0.214 0.000 1.098 88 I CB 1.953 40.001 38.000 0.080 0.000 1.266 88 I HN 0.759 nan 8.210 nan 0.000 0.434 89 G N 3.931 112.732 108.800 0.000 0.000 2.316 89 G HA2 0.118 4.078 3.960 0.000 0.000 0.296 89 G HA3 0.118 4.078 3.960 0.000 0.000 0.296 89 G C -1.092 173.768 174.900 -0.067 0.000 1.399 89 G CA -0.749 44.324 45.100 -0.046 0.000 0.833 89 G HN 0.588 nan 8.290 nan 0.000 0.565 90 W N -0.307 120.941 121.300 -0.086 0.000 2.518 90 W HA 0.471 5.131 4.660 -0.000 0.000 0.273 90 W C 1.077 177.603 176.519 0.011 0.000 1.247 90 W CA 0.406 57.716 57.345 -0.059 0.000 1.288 90 W CB 0.145 29.555 29.460 -0.083 0.000 1.107 90 W HN 0.248 nan 8.180 nan 0.000 0.586 91 L N 0.058 121.411 121.223 0.217 0.000 2.376 91 L HA 0.583 4.923 4.340 0.000 0.000 0.258 91 L C -1.411 175.496 176.870 0.062 0.000 1.013 91 L CA -1.407 53.492 54.840 0.097 0.000 0.822 91 L CB 2.239 44.342 42.059 0.073 0.000 1.388 91 L HN -0.411 nan 8.230 nan 0.000 0.413 92 L N 2.102 123.330 121.223 0.008 0.000 2.505 92 L HA 0.451 4.791 4.340 0.000 0.000 0.266 92 L C -1.462 175.367 176.870 -0.068 0.000 0.954 92 L CA -0.136 54.678 54.840 -0.043 0.000 0.852 92 L CB 2.023 44.051 42.059 -0.051 0.000 1.282 92 L HN 0.444 nan 8.230 nan 0.000 0.403 93 L N 5.078 126.268 121.223 -0.055 0.000 2.278 93 L HA 0.419 4.759 4.340 0.000 0.000 0.287 93 L C -0.565 176.234 176.870 -0.118 0.000 1.072 93 L CA -0.059 54.767 54.840 -0.024 0.000 0.819 93 L CB 0.893 43.016 42.059 0.106 0.000 1.176 93 L HN 0.786 nan 8.230 nan 0.000 0.435 94 Q N 3.586 123.228 119.800 -0.263 0.000 2.266 94 Q HA 0.786 5.126 4.340 0.000 0.000 0.261 94 Q C -0.929 174.937 176.000 -0.224 0.000 0.985 94 Q CA -0.665 54.894 55.803 -0.407 0.000 0.873 94 Q CB 2.463 30.628 28.738 -0.955 0.000 1.306 94 Q HN 0.771 nan 8.270 nan 0.000 0.447 95 A N 1.682 124.584 122.820 0.136 0.000 2.587 95 A HA 0.585 4.905 4.320 0.000 0.000 0.293 95 A C -2.393 175.592 177.584 0.668 0.000 1.087 95 A CA -1.258 51.059 52.037 0.467 0.000 0.692 95 A CB 1.169 20.463 19.000 0.491 0.000 1.291 95 A HN 0.535 nan 8.150 nan 0.000 0.407 96 P HA 0.008 nan 4.420 nan 0.000 0.229 96 P C 0.164 177.685 177.300 0.368 0.000 1.160 96 P CA 0.864 64.171 63.100 0.345 0.000 0.777 96 P CB 0.119 31.906 31.700 0.144 0.000 0.814 97 R N -2.028 118.678 120.500 0.344 0.000 2.764 97 R HA 0.337 4.678 4.340 0.000 0.000 0.276 97 R C -0.866 175.411 176.300 -0.039 0.000 1.021 97 R CA -0.932 55.087 56.100 -0.135 0.000 0.870 97 R CB -0.503 29.421 30.300 -0.628 0.000 1.293 97 R HN 0.010 nan 8.270 nan 0.000 0.469 98 W N -0.474 120.661 121.300 -0.274 0.000 2.870 98 W HA 0.605 5.265 4.660 0.000 0.000 0.358 98 W C -1.011 175.438 176.519 -0.117 0.000 1.043 98 W CA -0.439 56.867 57.345 -0.066 0.000 1.692 98 W CB 0.633 30.082 29.460 -0.018 0.000 1.100 98 W HN 0.125 nan 8.180 nan 0.000 0.557 99 V N 2.435 121.949 119.914 -0.666 0.000 2.531 99 V HA 0.508 4.628 4.120 0.000 0.000 0.301 99 V C -1.161 174.556 176.094 -0.628 0.000 1.034 99 V CA -0.733 61.319 62.300 -0.414 0.000 0.865 99 V CB 1.089 32.679 31.823 -0.389 0.000 0.995 99 V HN -0.064 nan 8.190 nan 0.000 0.424 100 F N 2.289 122.215 119.950 -0.039 0.000 2.577 100 F HA 0.638 5.165 4.527 0.000 0.000 0.318 100 F C 0.316 176.109 175.800 -0.011 0.000 1.065 100 F CA -0.955 57.028 58.000 -0.027 0.000 0.929 100 F CB 2.072 41.069 39.000 -0.006 0.000 1.237 100 F HN 0.254 nan 8.300 nan 0.000 0.468 101 K N 0.803 121.310 120.400 0.179 0.000 2.098 101 K HA 0.326 4.646 4.320 0.000 0.000 0.258 101 K C -0.595 176.070 176.600 0.108 0.000 0.973 101 K CA -0.907 55.442 56.287 0.104 0.000 0.898 101 K CB 1.002 33.538 32.500 0.060 0.000 1.057 101 K HN 0.559 nan 8.250 nan 0.000 0.447 102 E N 1.676 121.922 120.200 0.076 0.000 2.481 102 E HA -0.153 4.197 4.350 0.000 0.000 0.263 102 E C -0.114 176.514 176.600 0.047 0.000 0.992 102 E CA 0.568 57.003 56.400 0.058 0.000 0.938 102 E CB 0.345 30.073 29.700 0.046 0.000 0.933 102 E HN 0.602 nan 8.360 nan 0.000 0.453 103 E N 0.119 120.339 120.200 0.032 0.000 4.380 103 E HA -0.155 4.195 4.350 0.000 0.000 0.319 103 E C -0.814 175.799 176.600 0.021 0.000 0.642 103 E CA 1.283 57.696 56.400 0.022 0.000 1.849 103 E CB -0.833 28.882 29.700 0.024 0.000 1.830 103 E HN 0.541 nan 8.360 nan 0.000 0.473 104 D N 1.687 122.113 120.400 0.043 0.000 2.443 104 D HA 0.132 4.772 4.640 0.000 0.000 0.239 104 D C -2.282 174.012 176.300 -0.010 0.000 1.136 104 D CA -0.671 53.366 54.000 0.062 0.000 0.879 104 D CB 0.508 41.413 40.800 0.176 0.000 1.195 104 D HN 0.046 nan 8.370 nan 0.000 0.443 105 P HA 0.317 nan 4.420 nan 0.000 0.282 105 P C -0.546 176.653 177.300 -0.168 0.000 1.249 105 P CA -0.368 62.693 63.100 -0.065 0.000 0.806 105 P CB 1.025 32.723 31.700 -0.002 0.000 0.984 106 I N 2.159 122.540 120.570 -0.316 0.000 2.411 106 I HA 0.254 4.424 4.170 0.000 0.000 0.284 106 I C 0.406 176.350 176.117 -0.289 0.000 1.012 106 I CA -0.553 60.424 61.300 -0.538 0.000 1.119 106 I CB 1.147 38.639 38.000 -0.847 0.000 1.261 106 I HN 0.435 nan 8.210 nan 0.000 0.448 107 H N 7.451 126.394 119.070 -0.212 0.000 2.597 107 H HA 0.574 5.130 4.556 0.000 0.000 0.303 107 H C -1.245 174.025 175.328 -0.097 0.000 1.057 107 H CA -0.692 55.208 56.048 -0.247 0.000 1.261 107 H CB 0.863 30.606 29.762 -0.032 0.000 1.397 107 H HN 0.474 nan 8.280 nan 0.000 0.461 108 L N 5.109 126.319 121.223 -0.022 0.000 2.334 108 L HA 0.534 4.874 4.340 0.000 0.000 0.273 108 L C -0.197 176.668 176.870 -0.007 0.000 1.013 108 L CA -0.910 53.916 54.840 -0.023 0.000 0.816 108 L CB 2.097 44.173 42.059 0.028 0.000 1.278 108 L HN 0.582 nan 8.230 nan 0.000 0.431 109 R N 1.266 121.675 120.500 -0.151 0.000 2.574 109 R HA 0.401 4.741 4.340 0.000 0.000 0.288 109 R C -1.541 174.729 176.300 -0.050 0.000 1.004 109 R CA -0.519 55.483 56.100 -0.162 0.000 0.895 109 R CB 1.866 31.724 30.300 -0.736 0.000 1.191 109 R HN 0.728 nan 8.270 nan 0.000 0.444 110 c N 5.224 123.869 118.600 0.075 0.000 2.135 110 c HA 0.356 4.926 4.570 0.000 0.000 0.345 110 c C -0.343 173.723 174.090 -0.038 0.000 1.067 110 c CA -0.412 55.870 56.329 -0.079 0.000 1.517 110 c CB -1.418 40.908 42.510 -0.307 0.000 1.923 110 c HN 0.824 nan 8.230 nan 0.000 0.466 111 H N 3.486 122.452 119.070 -0.173 0.000 2.690 111 H HA 0.462 5.018 4.556 0.000 0.000 0.314 111 H C 0.408 175.710 175.328 -0.043 0.000 1.069 111 H CA 0.326 56.286 56.048 -0.146 0.000 1.436 111 H CB 1.107 30.727 29.762 -0.236 0.000 1.462 111 H HN 0.701 nan 8.280 nan 0.000 0.511 112 S N 4.703 120.207 115.700 -0.326 0.000 2.617 112 S HA 0.129 4.599 4.470 0.000 0.000 0.283 112 S C -0.006 174.330 174.600 -0.441 0.000 1.189 112 S CA -1.117 56.944 58.200 -0.231 0.000 1.036 112 S CB 0.774 63.954 63.200 -0.034 0.000 1.014 112 S HN 0.770 nan 8.310 nan 0.000 0.522 113 W N 2.810 123.915 121.300 -0.325 0.000 2.209 113 W HA 0.092 4.752 4.660 -0.000 0.000 0.344 113 W C 0.455 176.858 176.519 -0.193 0.000 1.285 113 W CA -0.070 57.105 57.345 -0.284 0.000 1.267 113 W CB 0.361 29.663 29.460 -0.263 0.000 1.167 113 W HN 0.840 nan 8.180 nan 0.000 0.574 114 K N 5.341 125.410 120.400 -0.551 0.000 2.513 114 K HA -0.257 4.063 4.320 0.000 0.000 0.275 114 K C 0.788 177.376 176.600 -0.020 0.000 1.025 114 K CA 1.104 57.206 56.287 -0.308 0.000 1.125 114 K CB 0.034 32.255 32.500 -0.467 0.000 0.843 114 K HN 0.634 nan 8.250 nan 0.000 0.486 115 N N 0.821 119.531 118.700 0.018 0.000 2.753 115 N HA -0.177 4.563 4.740 0.000 0.000 0.251 115 N C -0.612 174.973 175.510 0.125 0.000 1.097 115 N CA 1.749 54.842 53.050 0.071 0.000 0.786 115 N CB -1.526 37.002 38.487 0.067 0.000 1.137 115 N HN 0.837 nan 8.380 nan 0.000 0.566 116 T N -3.054 111.590 114.554 0.151 0.000 2.912 116 T HA 0.845 5.195 4.350 0.000 0.000 0.288 116 T C -0.198 174.578 174.700 0.128 0.000 1.030 116 T CA -0.245 61.974 62.100 0.198 0.000 1.020 116 T CB 2.924 71.988 68.868 0.326 0.000 1.056 116 T HN 0.323 nan 8.240 nan 0.000 0.480 117 A N 2.057 124.952 122.820 0.124 0.000 2.356 117 A HA 0.742 5.062 4.320 0.000 0.000 0.310 117 A C -1.002 176.572 177.584 -0.016 0.000 1.075 117 A CA -0.846 51.210 52.037 0.031 0.000 0.746 117 A CB 1.275 20.310 19.000 0.058 0.000 1.221 117 A HN 0.927 nan 8.150 nan 0.000 0.443 118 L N 2.232 123.367 121.223 -0.145 0.000 2.322 118 L HA 0.774 5.114 4.340 0.000 0.000 0.279 118 L C -0.552 176.093 176.870 -0.376 0.000 1.036 118 L CA 0.142 54.896 54.840 -0.144 0.000 0.807 118 L CB 1.087 43.090 42.059 -0.094 0.000 1.226 118 L HN 0.843 nan 8.230 nan 0.000 0.433 119 H N 2.297 121.335 119.070 -0.054 0.000 2.907 119 H HA 0.527 5.083 4.556 0.000 0.000 0.361 119 H C -0.790 174.433 175.328 -0.175 0.000 1.194 119 H CA -0.935 55.039 56.048 -0.125 0.000 1.152 119 H CB 1.179 30.849 29.762 -0.154 0.000 1.867 119 H HN 0.478 nan 8.280 nan 0.000 0.561 120 K N 0.203 120.505 120.400 -0.164 0.000 3.419 120 K HA -0.130 4.190 4.320 0.000 0.000 0.272 120 K C -1.038 175.508 176.600 -0.089 0.000 0.973 120 K CA 0.112 56.325 56.287 -0.124 0.000 0.749 120 K CB -1.595 30.942 32.500 0.062 0.000 1.403 120 K HN 0.164 nan 8.250 nan 0.000 0.456 121 V N 1.192 120.954 119.914 -0.254 0.000 2.465 121 V HA 0.231 4.351 4.120 0.000 0.000 0.279 121 V C 0.743 176.755 176.094 -0.137 0.000 1.045 121 V CA -0.168 62.030 62.300 -0.170 0.000 0.938 121 V CB 1.822 33.561 31.823 -0.141 0.000 0.986 121 V HN 0.322 nan 8.190 nan 0.000 0.467 122 T N 4.316 118.805 114.554 -0.108 0.000 2.841 122 T HA 0.599 4.949 4.350 0.000 0.000 0.283 122 T C -1.110 173.444 174.700 -0.244 0.000 1.000 122 T CA -0.281 61.785 62.100 -0.057 0.000 0.977 122 T CB 1.038 69.898 68.868 -0.014 0.000 0.979 122 T HN 0.410 nan 8.240 nan 0.000 0.446 123 Y N 2.028 122.214 120.300 -0.190 0.000 2.341 123 Y HA 0.647 5.197 4.550 -0.000 0.000 0.337 123 Y C -0.277 175.475 175.900 -0.247 0.000 1.014 123 Y CA -0.966 57.031 58.100 -0.172 0.000 1.111 123 Y CB 1.025 39.415 38.460 -0.117 0.000 1.194 123 Y HN 0.385 nan 8.280 nan 0.000 0.462 124 L N 2.948 124.055 121.223 -0.193 0.000 2.341 124 L HA 0.550 4.890 4.340 0.000 0.000 0.267 124 L C -0.686 176.075 176.870 -0.181 0.000 1.009 124 L CA -0.771 53.912 54.840 -0.262 0.000 0.819 124 L CB 2.134 43.853 42.059 -0.566 0.000 1.323 124 L HN 0.537 nan 8.230 nan 0.000 0.425 125 Q N 2.218 121.874 119.800 -0.240 0.000 2.292 125 Q HA 0.336 4.676 4.340 0.000 0.000 0.270 125 Q C -0.854 175.016 176.000 -0.216 0.000 1.024 125 Q CA -0.546 54.960 55.803 -0.495 0.000 0.768 125 Q CB 1.147 29.478 28.738 -0.678 0.000 1.250 125 Q HN 0.657 nan 8.270 nan 0.000 0.447 126 N N 2.975 121.595 118.700 -0.135 0.000 2.714 126 N HA -0.235 4.505 4.740 0.000 0.000 0.252 126 N C 0.515 176.039 175.510 0.024 0.000 1.014 126 N CA 1.599 54.636 53.050 -0.021 0.000 0.735 126 N CB -1.355 37.112 38.487 -0.035 0.000 0.924 126 N HN 1.100 nan 8.380 nan 0.000 0.540 127 G N -1.459 107.397 108.800 0.094 0.000 2.168 127 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 127 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 127 G C -0.035 174.891 174.900 0.044 0.000 0.977 127 G CA 0.982 46.157 45.100 0.126 0.000 0.659 127 G HN 0.538 nan 8.290 nan 0.000 0.533 128 K N 0.587 120.977 120.400 -0.016 0.000 2.324 128 K HA 0.390 4.710 4.320 0.000 0.000 0.253 128 K C -1.017 175.536 176.600 -0.078 0.000 0.932 128 K CA -1.072 55.192 56.287 -0.039 0.000 0.799 128 K CB 1.390 33.870 32.500 -0.032 0.000 1.154 128 K HN 0.030 nan 8.250 nan 0.000 0.425 129 D N 2.001 122.353 120.400 -0.080 0.000 2.493 129 D HA -0.001 4.639 4.640 0.000 0.000 0.240 129 D C 0.971 177.210 176.300 -0.101 0.000 1.142 129 D CA 0.307 54.246 54.000 -0.102 0.000 0.872 129 D CB 0.757 41.504 40.800 -0.088 0.000 1.173 129 D HN 0.236 nan 8.370 nan 0.000 0.467 130 R N 1.389 121.804 120.500 -0.141 0.000 2.257 130 R HA 0.172 4.512 4.340 0.000 0.000 0.195 130 R C 0.091 176.141 176.300 -0.417 0.000 0.921 130 R CA 0.209 56.198 56.100 -0.185 0.000 1.069 130 R CB 0.302 30.542 30.300 -0.100 0.000 1.115 130 R HN 0.279 nan 8.270 nan 0.000 0.571 131 K N -0.448 119.683 120.400 -0.449 0.000 2.583 131 K HA 0.196 4.516 4.320 0.000 0.000 0.260 131 K C -2.214 174.238 176.600 -0.247 0.000 0.931 131 K CA -0.652 55.318 56.287 -0.528 0.000 0.849 131 K CB 1.030 32.842 32.500 -1.147 0.000 1.347 131 K HN -0.122 nan 8.250 nan 0.000 0.425 132 Y N 4.022 124.072 120.300 -0.417 0.000 2.409 132 Y HA 0.727 5.277 4.550 -0.000 0.000 0.343 132 Y C -1.741 173.911 175.900 -0.414 0.000 0.973 132 Y CA -0.926 57.010 58.100 -0.273 0.000 1.064 132 Y CB 1.121 39.479 38.460 -0.170 0.000 1.207 132 Y HN 0.536 nan 8.280 nan 0.000 0.452 133 F N 4.952 124.478 119.950 -0.707 0.000 2.556 133 F HA 0.245 4.772 4.527 -0.000 0.000 0.314 133 F C 1.044 176.393 175.800 -0.753 0.000 1.106 133 F CA -0.700 57.022 58.000 -0.464 0.000 0.911 133 F CB 1.470 40.387 39.000 -0.138 0.000 1.190 133 F HN 0.689 nan 8.300 nan 0.000 0.448 134 H N 2.351 121.246 119.070 -0.291 0.000 2.389 134 H HA 0.002 4.558 4.556 0.000 0.000 0.299 134 H C -0.245 174.870 175.328 -0.355 0.000 1.081 134 H CA 1.425 57.289 56.048 -0.307 0.000 1.345 134 H CB 0.364 30.011 29.762 -0.192 0.000 1.393 134 H HN 0.430 nan 8.280 nan 0.000 0.520 135 H N 0.575 119.741 119.070 0.160 0.000 2.572 135 H HA 0.091 4.647 4.556 0.000 0.000 0.359 135 H C -0.308 174.983 175.328 -0.062 0.000 1.134 135 H CA -0.959 55.119 56.048 0.050 0.000 1.187 135 H CB 1.240 31.078 29.762 0.126 0.000 1.597 135 H HN 0.195 nan 8.280 nan 0.000 0.524 136 N N 1.389 120.062 118.700 -0.044 0.000 2.301 136 N HA -0.072 4.668 4.740 0.000 0.000 0.267 136 N C -0.872 174.535 175.510 -0.172 0.000 1.304 136 N CA 0.729 53.720 53.050 -0.098 0.000 0.851 136 N CB 0.263 38.682 38.487 -0.113 0.000 1.070 136 N HN 0.460 nan 8.380 nan 0.000 0.483 137 S N 1.729 117.204 115.700 -0.374 0.000 2.618 137 S HA 0.362 4.832 4.470 0.000 0.000 0.277 137 S C -1.310 173.060 174.600 -0.383 0.000 1.138 137 S CA -0.942 56.887 58.200 -0.618 0.000 0.844 137 S CB 1.348 63.687 63.200 -1.435 0.000 1.127 137 S HN 0.472 nan 8.310 nan 0.000 0.474 138 D N 1.046 121.358 120.400 -0.146 0.000 2.313 138 D HA 0.398 5.038 4.640 0.000 0.000 0.247 138 D C -0.923 175.462 176.300 0.142 0.000 1.094 138 D CA 0.006 54.063 54.000 0.094 0.000 0.925 138 D CB 0.369 41.292 40.800 0.205 0.000 1.188 138 D HN 0.280 nan 8.370 nan 0.000 0.430 139 F N 2.187 121.977 119.950 -0.266 0.000 2.402 139 F HA 0.237 4.764 4.527 -0.000 0.000 0.355 139 F C -0.575 175.079 175.800 -0.244 0.000 1.123 139 F CA -0.693 57.120 58.000 -0.311 0.000 1.021 139 F CB 0.485 38.865 39.000 -1.034 0.000 1.160 139 F HN 0.214 nan 8.300 nan 0.000 0.451 140 H N 7.645 126.515 119.070 -0.333 0.000 2.504 140 H HA 0.403 4.959 4.556 0.000 0.000 0.322 140 H C -0.371 174.590 175.328 -0.612 0.000 1.055 140 H CA -0.513 55.280 56.048 -0.424 0.000 1.231 140 H CB 1.863 31.477 29.762 -0.247 0.000 1.417 140 H HN 0.512 nan 8.280 nan 0.000 0.472 141 I N 6.072 126.300 120.570 -0.570 0.000 2.297 141 I HA 0.090 4.260 4.170 0.000 0.000 0.291 141 I C -1.449 174.538 176.117 -0.216 0.000 1.033 141 I CA -1.956 59.074 61.300 -0.450 0.000 1.253 141 I CB 1.517 39.242 38.000 -0.459 0.000 1.396 141 I HN 0.364 nan 8.210 nan 0.000 0.476 142 P HA -0.168 nan 4.420 nan 0.000 0.214 142 P C -0.226 177.036 177.300 -0.064 0.000 1.172 142 P CA 1.543 64.601 63.100 -0.070 0.000 0.925 142 P CB 0.192 31.869 31.700 -0.040 0.000 0.793 143 K N -1.068 119.298 120.400 -0.056 0.000 2.613 143 K HA 0.562 4.882 4.320 0.000 0.000 0.248 143 K C -1.040 175.536 176.600 -0.039 0.000 0.959 143 K CA -0.717 55.548 56.287 -0.038 0.000 0.855 143 K CB 2.123 34.614 32.500 -0.014 0.000 1.143 143 K HN -0.041 nan 8.250 nan 0.000 0.437 144 A N 2.248 125.037 122.820 -0.051 0.000 2.511 144 A HA 0.239 4.559 4.320 0.000 0.000 0.242 144 A C 0.473 178.064 177.584 0.013 0.000 1.069 144 A CA 0.302 52.316 52.037 -0.038 0.000 0.763 144 A CB -0.038 18.931 19.000 -0.050 0.000 1.001 144 A HN 0.729 nan 8.150 nan 0.000 0.498 145 T N -0.159 114.413 114.554 0.030 0.000 2.927 145 T HA 0.549 4.899 4.350 0.000 0.000 0.286 145 T C 0.934 175.673 174.700 0.065 0.000 1.040 145 T CA -0.703 61.424 62.100 0.045 0.000 1.010 145 T CB 0.613 69.507 68.868 0.043 0.000 1.177 145 T HN 0.335 nan 8.240 nan 0.000 0.546 146 L N 0.119 121.381 121.223 0.065 0.000 2.275 146 L HA 0.047 4.387 4.340 0.000 0.000 0.215 146 L C 2.579 179.501 176.870 0.086 0.000 1.119 146 L CA 0.991 55.877 54.840 0.077 0.000 0.790 146 L CB -0.513 41.585 42.059 0.064 0.000 0.919 146 L HN 0.705 nan 8.230 nan 0.000 0.443 147 K N -0.168 120.278 120.400 0.077 0.000 2.442 147 K HA -0.102 4.218 4.320 0.000 0.000 0.198 147 K C 0.851 177.519 176.600 0.113 0.000 1.042 147 K CA 0.613 56.949 56.287 0.080 0.000 0.958 147 K CB -0.019 32.520 32.500 0.065 0.000 0.766 147 K HN 0.306 nan 8.250 nan 0.000 0.474 148 D N 0.687 121.170 120.400 0.137 0.000 2.349 148 D HA 0.011 4.651 4.640 0.000 0.000 0.224 148 D C 0.064 176.551 176.300 0.311 0.000 1.029 148 D CA 0.385 54.517 54.000 0.221 0.000 0.879 148 D CB 0.317 41.208 40.800 0.152 0.000 0.906 148 D HN -0.062 nan 8.370 nan 0.000 0.528 149 S N -0.017 115.821 115.700 0.230 0.000 2.564 149 S HA 0.514 4.984 4.470 0.000 0.000 0.278 149 S C 0.716 175.467 174.600 0.253 0.000 1.333 149 S CA 0.012 58.367 58.200 0.258 0.000 1.048 149 S CB 1.572 64.881 63.200 0.182 0.000 0.900 149 S HN 0.419 nan 8.310 nan 0.000 0.505 150 G N 0.897 109.883 108.800 0.310 0.000 2.359 150 G HA2 0.271 4.231 3.960 0.000 0.000 0.293 150 G HA3 0.271 4.231 3.960 0.000 0.000 0.293 150 G C -1.124 173.938 174.900 0.269 0.000 1.300 150 G CA -0.644 44.568 45.100 0.187 0.000 0.888 150 G HN 0.686 nan 8.290 nan 0.000 0.541 151 S N -0.291 115.488 115.700 0.132 0.000 2.410 151 S HA 0.719 5.189 4.470 0.000 0.000 0.304 151 S C -0.900 173.803 174.600 0.173 0.000 1.095 151 S CA -0.481 57.842 58.200 0.204 0.000 1.089 151 S CB -0.141 63.143 63.200 0.140 0.000 0.968 151 S HN 0.479 nan 8.310 nan 0.000 0.480 152 Y N 4.386 124.842 120.300 0.261 0.000 2.487 152 Y HA 0.720 5.270 4.550 0.000 0.000 0.337 152 Y C 0.038 176.168 175.900 0.383 0.000 1.076 152 Y CA -0.982 57.292 58.100 0.290 0.000 1.115 152 Y CB 1.418 40.037 38.460 0.264 0.000 1.235 152 Y HN 0.749 nan 8.280 nan 0.000 0.468 153 F N -0.270 119.840 119.950 0.266 0.000 2.773 153 F HA 0.747 5.274 4.527 0.000 0.000 0.314 153 F C -1.527 174.329 175.800 0.094 0.000 1.160 153 F CA -1.754 56.335 58.000 0.149 0.000 0.920 153 F CB 0.774 39.824 39.000 0.083 0.000 1.323 153 F HN 0.659 nan 8.300 nan 0.000 0.457 154 c N 0.971 119.573 118.600 0.003 0.000 3.080 154 c HA 1.031 5.601 4.570 0.000 0.000 0.307 154 c C -0.904 173.127 174.090 -0.098 0.000 1.311 154 c CA -0.714 55.440 56.329 -0.292 0.000 1.533 154 c CB 1.982 44.205 42.510 -0.478 0.000 1.970 154 c HN 1.403 nan 8.230 nan 0.000 0.467 155 R N 1.517 121.912 120.500 -0.174 0.000 2.734 155 R HA 0.927 5.267 4.340 0.000 0.000 0.271 155 R C -0.325 175.928 176.300 -0.079 0.000 1.021 155 R CA -0.055 56.021 56.100 -0.040 0.000 0.893 155 R CB 1.324 31.658 30.300 0.057 0.000 1.244 155 R HN 1.920 nan 8.270 nan 0.000 0.464 156 G N 0.526 109.298 108.800 -0.045 0.000 2.435 156 G HA2 0.385 4.345 3.960 0.000 0.000 0.296 156 G HA3 0.385 4.345 3.960 0.000 0.000 0.296 156 G C -1.939 172.934 174.900 -0.045 0.000 1.240 156 G CA -1.047 44.026 45.100 -0.044 0.000 0.872 156 G HN 0.363 nan 8.290 nan 0.000 0.480 157 L N 0.256 121.460 121.223 -0.032 0.000 2.346 157 L HA 0.708 5.048 4.340 0.000 0.000 0.276 157 L C -0.691 176.172 176.870 -0.012 0.000 1.006 157 L CA -1.092 53.723 54.840 -0.042 0.000 0.817 157 L CB 2.290 44.335 42.059 -0.023 0.000 1.272 157 L HN 0.282 nan 8.230 nan 0.000 0.421 158 V N 2.988 122.852 119.914 -0.084 0.000 2.349 158 V HA 0.653 4.773 4.120 0.000 0.000 0.284 158 V C 0.728 176.777 176.094 -0.076 0.000 1.014 158 V CA 0.340 62.619 62.300 -0.036 0.000 0.826 158 V CB 0.666 32.428 31.823 -0.101 0.000 1.009 158 V HN 1.074 nan 8.190 nan 0.000 0.431 159 G N 5.400 114.206 108.800 0.011 0.000 2.565 159 G HA2 -0.300 3.660 3.960 0.000 0.000 0.295 159 G HA3 -0.300 3.660 3.960 0.000 0.000 0.295 159 G C 0.842 175.705 174.900 -0.061 0.000 1.165 159 G CA 0.692 45.777 45.100 -0.024 0.000 0.977 159 G HN 1.495 nan 8.290 nan 0.000 0.546 160 S N -0.215 115.433 115.700 -0.086 0.000 2.578 160 S HA 0.441 4.911 4.470 0.000 0.000 0.231 160 S C 0.491 175.017 174.600 -0.124 0.000 0.994 160 S CA 1.001 59.149 58.200 -0.086 0.000 0.956 160 S CB 0.611 63.772 63.200 -0.066 0.000 0.870 160 S HN 0.752 nan 8.310 nan 0.000 0.494 161 K N 2.508 122.792 120.400 -0.192 0.000 2.248 161 K HA 0.229 4.549 4.320 0.000 0.000 0.281 161 K C -0.873 175.574 176.600 -0.255 0.000 1.054 161 K CA -0.445 55.680 56.287 -0.270 0.000 0.903 161 K CB 0.383 32.601 32.500 -0.471 0.000 1.077 161 K HN 0.155 nan 8.250 nan 0.000 0.474 162 N N 3.336 121.924 118.700 -0.187 0.000 2.458 162 N HA 0.116 4.856 4.740 0.000 0.000 0.270 162 N C -0.551 174.858 175.510 -0.169 0.000 1.102 162 N CA -0.119 52.849 53.050 -0.136 0.000 0.967 162 N CB 1.477 39.915 38.487 -0.081 0.000 1.078 162 N HN 0.375 nan 8.380 nan 0.000 0.471 163 V N -0.708 119.122 119.914 -0.140 0.000 2.962 163 V HA 0.742 4.863 4.120 0.000 0.000 0.313 163 V C -0.145 175.947 176.094 -0.004 0.000 1.099 163 V CA -0.728 61.502 62.300 -0.116 0.000 0.971 163 V CB 2.101 33.820 31.823 -0.173 0.000 1.028 163 V HN 0.461 nan 8.190 nan 0.000 0.430 164 S N 1.460 117.189 115.700 0.049 0.000 2.548 164 S HA 0.721 5.191 4.470 0.000 0.000 0.276 164 S C -0.181 174.499 174.600 0.134 0.000 1.129 164 S CA -0.266 58.017 58.200 0.139 0.000 0.931 164 S CB 1.900 65.193 63.200 0.155 0.000 1.068 164 S HN 1.491 nan 8.310 nan 0.000 0.480 165 S N 1.909 117.724 115.700 0.191 0.000 2.645 165 S HA 0.447 4.917 4.470 0.000 0.000 0.266 165 S C -0.024 174.641 174.600 0.108 0.000 1.258 165 S CA -0.708 57.575 58.200 0.137 0.000 0.990 165 S CB 0.320 63.595 63.200 0.125 0.000 0.967 165 S HN 0.689 nan 8.310 nan 0.000 0.556 166 E N 0.748 120.990 120.200 0.069 0.000 2.392 166 E HA 0.238 4.588 4.350 0.000 0.000 0.256 166 E C 0.208 176.861 176.600 0.088 0.000 1.145 166 E CA -0.131 56.294 56.400 0.041 0.000 0.929 166 E CB 0.467 30.208 29.700 0.068 0.000 0.998 166 E HN 0.822 nan 8.360 nan 0.000 0.442 167 T N -1.967 112.625 114.554 0.063 0.000 2.913 167 T HA 0.416 4.766 4.350 0.000 0.000 0.287 167 T C -0.123 174.683 174.700 0.177 0.000 1.008 167 T CA -0.884 61.308 62.100 0.154 0.000 1.067 167 T CB 0.976 69.902 68.868 0.096 0.000 0.996 167 T HN 0.109 nan 8.240 nan 0.000 0.513 168 V N 2.858 122.928 119.914 0.260 0.000 2.531 168 V HA 0.385 4.505 4.120 0.000 0.000 0.301 168 V C -0.537 175.753 176.094 0.327 0.000 1.034 168 V CA -1.137 61.322 62.300 0.265 0.000 0.865 168 V CB 1.744 33.739 31.823 0.287 0.000 0.995 168 V HN 0.884 nan 8.190 nan 0.000 0.424 169 N N 5.101 123.958 118.700 0.263 0.000 2.419 169 N HA 0.521 5.261 4.740 0.000 0.000 0.264 169 N C -0.728 174.994 175.510 0.353 0.000 1.031 169 N CA -0.122 53.099 53.050 0.286 0.000 0.951 169 N CB 1.944 40.544 38.487 0.188 0.000 1.101 169 N HN 0.552 nan 8.380 nan 0.000 0.488 170 I N 1.470 122.287 120.570 0.412 0.000 2.377 170 I HA 0.218 4.388 4.170 0.000 0.000 0.293 170 I C 0.150 176.480 176.117 0.355 0.000 0.987 170 I CA -0.375 61.173 61.300 0.413 0.000 1.185 170 I CB 1.638 39.846 38.000 0.347 0.000 1.341 170 I HN 0.178 nan 8.210 nan 0.000 0.455 171 T N 6.513 121.260 114.554 0.320 0.000 2.807 171 T HA 0.539 4.889 4.350 0.000 0.000 0.279 171 T C -0.255 174.581 174.700 0.227 0.000 0.993 171 T CA -0.427 61.815 62.100 0.237 0.000 0.970 171 T CB 1.412 70.391 68.868 0.186 0.000 0.950 171 T HN 0.162 nan 8.240 nan 0.000 0.441 172 I N 4.010 124.695 120.570 0.191 0.000 2.378 172 I HA 0.330 4.500 4.170 0.000 0.000 0.291 172 I C 1.011 177.197 176.117 0.115 0.000 0.992 172 I CA -0.782 60.621 61.300 0.171 0.000 1.154 172 I CB 1.107 39.196 38.000 0.149 0.000 1.315 172 I HN 0.702 nan 8.210 nan 0.000 0.448 173 T N 2.660 117.269 114.554 0.091 0.000 2.928 173 T HA 0.501 4.851 4.350 0.000 0.000 0.284 173 T C 0.034 174.767 174.700 0.055 0.000 1.008 173 T CA -0.597 61.539 62.100 0.060 0.000 1.057 173 T CB 2.295 71.183 68.868 0.034 0.000 1.018 173 T HN 0.588 nan 8.240 nan 0.000 0.493 174 Q N 0.912 120.738 119.800 0.045 0.000 2.527 174 Q HA 0.521 4.861 4.340 0.000 0.000 0.189 174 Q C 0.435 176.454 176.000 0.031 0.000 1.116 174 Q CA 0.425 56.251 55.803 0.039 0.000 1.169 174 Q CB 0.119 28.877 28.738 0.034 0.000 1.211 174 Q HN 1.404 nan 8.270 nan 0.000 0.649 175 A N 0.000 122.836 122.820 0.026 0.000 2.254 175 A HA 0.000 4.320 4.320 0.000 0.000 0.244 175 A CA 0.000 52.049 52.037 0.020 0.000 0.836 175 A CB 0.000 19.009 19.000 0.016 0.000 0.831 175 A HN 0.000 nan 8.150 nan 0.000 0.486