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 2o01_1_1 DATA FIRST_RESID 5 DATA SEQUENCE MPGEPRPAYL DGSAPGDFGF DPLGLGEVPA NLERYKESEL IHCRWAMLAV DATA SEQUENCE PGILVPEALG YGNWVKAQEW AALPGGQATY LGNPVPWGTL PTILAIEFLA DATA SEQUENCE IAFVEHQRSM EKDPEKKKYP GGAXXXXXXX XXXXXLEELK VKEIKNGRLA DATA SEQUENCE LLAFVGFCVQ QSAYPGTGPL ENLATHLADP WHNNIGD 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 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.295 176.300 -0.008 0.000 1.140 5 M CA 0.000 55.295 55.300 -0.007 0.000 0.988 5 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 6 P HA 0.220 nan 4.420 nan 0.000 0.224 6 P C 1.572 178.867 177.300 -0.008 0.000 0.837 6 P CA 4.879 67.974 63.100 -0.009 0.000 1.060 6 P CB -0.718 30.977 31.700 -0.009 0.000 0.717 7 G N -4.901 103.894 108.800 -0.007 0.000 2.397 7 G HA2 0.560 4.519 3.960 -0.002 0.000 0.453 7 G HA3 0.560 4.519 3.960 -0.002 0.000 0.453 7 G C -0.494 174.402 174.900 -0.006 0.000 1.579 7 G CA 0.675 45.771 45.100 -0.006 0.000 0.906 7 G HN 0.851 nan 8.290 nan 0.000 0.675 8 E N -0.158 120.039 120.200 -0.005 0.000 1.852 8 E HA 0.716 5.065 4.350 -0.002 0.000 0.276 8 E C -1.310 175.287 176.600 -0.004 0.000 1.163 8 E CA -0.256 56.142 56.400 -0.004 0.000 1.117 8 E CB 0.343 30.041 29.700 -0.003 0.000 1.124 8 E HN 1.853 nan 8.360 nan 0.000 0.458 9 P HA 0.968 nan 4.420 nan 0.000 0.318 9 P C -0.605 176.692 177.300 -0.005 0.000 1.729 9 P CA 0.658 63.755 63.100 -0.005 0.000 1.366 9 P CB 1.242 32.939 31.700 -0.005 0.000 1.375 10 R N -0.305 120.192 120.500 -0.005 0.000 4.813 10 R HA 0.671 5.010 4.340 -0.002 0.000 0.232 10 R C -2.730 173.568 176.300 -0.005 0.000 0.916 10 R CA 0.603 56.700 56.100 -0.005 0.000 1.022 10 R CB -1.331 28.965 30.300 -0.006 0.000 1.367 10 R HN 1.538 nan 8.270 nan 0.000 0.581 11 P HA 0.878 nan 4.420 nan 0.000 0.459 11 P C 0.073 177.371 177.300 -0.004 0.000 1.225 11 P CA 1.739 64.836 63.100 -0.005 0.000 1.689 11 P CB -0.123 31.573 31.700 -0.006 0.000 2.176 12 A N -2.775 120.044 122.820 -0.003 0.000 3.157 12 A HA -0.039 4.280 4.320 -0.002 0.000 0.237 12 A C 1.652 179.235 177.584 -0.002 0.000 1.330 12 A CA 1.577 53.612 52.037 -0.003 0.000 0.992 12 A CB -2.623 16.375 19.000 -0.003 0.000 1.131 12 A HN 1.741 nan 8.150 nan 0.000 0.781 13 Y N -1.983 118.316 120.300 -0.002 0.000 2.574 13 Y HA 0.399 4.948 4.550 -0.002 0.000 0.294 13 Y C 2.579 178.478 175.900 -0.001 0.000 1.142 13 Y CA 2.117 60.216 58.100 -0.002 0.000 1.314 13 Y CB -0.845 37.613 38.460 -0.002 0.000 0.991 13 Y HN 1.916 nan 8.280 nan 0.000 0.555 14 L N -0.395 120.827 121.223 -0.001 0.000 2.713 14 L HA 0.448 4.787 4.340 -0.002 0.000 0.245 14 L C 1.130 178.000 176.870 -0.001 0.000 1.169 14 L CA 1.992 56.831 54.840 -0.001 0.000 0.962 14 L CB -2.022 40.037 42.059 -0.001 0.000 1.161 14 L HN 1.266 nan 8.230 nan 0.000 0.427 15 D N -4.214 116.186 120.400 -0.001 0.000 2.487 15 D HA 0.263 4.902 4.640 -0.002 0.000 0.256 15 D C 2.131 178.431 176.300 -0.000 0.000 0.617 15 D CA 1.461 55.461 54.000 -0.000 0.000 1.647 15 D CB -1.552 39.248 40.800 -0.000 0.000 1.351 15 D HN 2.191 nan 8.370 nan 0.000 0.720 16 G N -1.256 107.544 108.800 -0.000 0.000 2.906 16 G HA2 0.495 4.454 3.960 -0.002 0.000 0.196 16 G HA3 0.495 4.454 3.960 -0.002 0.000 0.196 16 G C 1.165 176.065 174.900 -0.000 0.000 2.215 16 G CA 1.427 46.527 45.100 -0.000 0.000 1.518 16 G HN 2.253 nan 8.290 nan 0.000 0.495 17 S N 0.753 116.452 115.700 -0.000 0.000 2.681 17 S HA 0.948 5.417 4.470 -0.002 0.000 0.313 17 S C 0.646 175.246 174.600 0.000 0.000 1.137 17 S CA 1.135 59.335 58.200 0.000 0.000 1.045 17 S CB -0.069 63.131 63.200 0.000 0.000 1.208 17 S HN 2.186 nan 8.310 nan 0.000 0.523 18 A N 3.450 126.270 122.820 0.000 0.000 3.036 18 A HA 0.695 5.014 4.320 -0.002 0.000 0.120 18 A C -0.406 177.179 177.584 0.000 0.000 1.402 18 A CA 1.099 53.136 52.037 0.000 0.000 1.949 18 A CB -0.702 18.298 19.000 0.000 0.000 1.896 18 A HN 0.649 nan 8.150 nan 0.000 0.832 19 P HA 0.313 nan 4.420 nan 0.000 0.214 19 P C 0.848 178.148 177.300 0.001 0.000 1.169 19 P CA 3.000 66.101 63.100 0.001 0.000 0.908 19 P CB -0.187 31.514 31.700 0.001 0.000 0.791 20 G N -4.181 104.620 108.800 0.000 0.000 1.843 20 G HA2 0.432 4.391 3.960 -0.002 0.000 0.278 20 G HA3 0.432 4.391 3.960 -0.002 0.000 0.278 20 G C 0.028 174.928 174.900 0.000 0.000 1.708 20 G CA 0.989 46.090 45.100 0.001 0.000 0.918 20 G HN 0.384 nan 8.290 nan 0.000 0.661 21 D N 0.569 120.969 120.400 0.000 0.000 2.097 21 D HA 0.442 5.081 4.640 -0.002 0.000 0.195 21 D C 1.986 178.286 176.300 0.000 0.000 0.989 21 D CA 2.399 56.399 54.000 0.000 0.000 0.827 21 D CB -0.825 39.976 40.800 0.001 0.000 0.966 21 D HN 2.406 nan 8.370 nan 0.000 0.456 22 F N -1.425 118.525 119.950 0.000 0.000 2.460 22 F HA 0.339 4.865 4.527 -0.002 0.000 0.328 22 F C 0.852 176.652 175.800 0.001 0.000 1.081 22 F CA 0.511 58.511 58.000 0.000 0.000 1.136 22 F CB -1.226 37.774 39.000 0.000 0.000 1.527 22 F HN 1.412 nan 8.300 nan 0.000 0.806 23 G N -0.646 108.154 108.800 0.001 0.000 2.488 23 G HA2 0.956 4.915 3.960 -0.002 0.000 0.301 23 G HA3 0.956 4.915 3.960 -0.002 0.000 0.301 23 G C -0.425 174.476 174.900 0.000 0.000 1.339 23 G CA -0.037 45.063 45.100 0.000 0.000 0.803 23 G HN 2.365 nan 8.290 nan 0.000 0.482 24 F N -0.688 119.262 119.950 0.000 0.000 2.406 24 F HA 0.617 5.143 4.527 -0.002 0.000 0.327 24 F C 1.030 176.830 175.800 -0.000 0.000 1.153 24 F CA 0.121 58.121 58.000 0.000 0.000 1.218 24 F CB -0.476 38.524 39.000 0.000 0.000 1.215 24 F HN 1.439 nan 8.300 nan 0.000 0.570 25 D N 1.273 121.673 120.400 -0.000 0.000 2.923 25 D HA 0.431 5.070 4.640 -0.002 0.000 0.220 25 D C -1.335 174.965 176.300 -0.001 0.000 1.099 25 D CA 0.707 54.707 54.000 -0.000 0.000 0.807 25 D CB -1.003 39.797 40.800 -0.000 0.000 1.155 25 D HN 1.216 nan 8.370 nan 0.000 0.524 26 P HA 1.000 nan 4.420 nan 0.000 0.339 26 P C 0.578 177.877 177.300 -0.001 0.000 0.968 26 P CA 1.413 64.513 63.100 -0.001 0.000 0.811 26 P CB 1.143 32.842 31.700 -0.001 0.000 1.284 27 L N -2.381 118.842 121.223 -0.001 0.000 3.609 27 L HA 0.801 5.140 4.340 -0.002 0.000 0.177 27 L C 2.040 178.910 176.870 -0.001 0.000 1.172 27 L CA 1.645 56.484 54.840 -0.001 0.000 0.849 27 L CB -0.888 41.169 42.059 -0.002 0.000 1.539 27 L HN 0.775 nan 8.230 nan 0.000 0.623 28 G N -2.046 106.753 108.800 -0.001 0.000 2.659 28 G HA2 0.484 4.443 3.960 -0.002 0.000 0.197 28 G HA3 0.484 4.443 3.960 -0.002 0.000 0.197 28 G C 1.371 176.270 174.900 -0.003 0.000 1.099 28 G CA 1.419 46.518 45.100 -0.002 0.000 0.759 28 G HN 1.360 nan 8.290 nan 0.000 0.715 29 L N 0.523 121.744 121.223 -0.003 0.000 2.465 29 L HA 0.542 4.881 4.340 -0.002 0.000 0.224 29 L C 1.954 178.821 176.870 -0.004 0.000 1.145 29 L CA 1.569 56.406 54.840 -0.004 0.000 0.834 29 L CB -1.282 40.775 42.059 -0.003 0.000 0.944 29 L HN 1.315 nan 8.230 nan 0.000 0.451 30 G N -2.792 106.006 108.800 -0.003 0.000 2.151 30 G HA2 0.399 4.358 3.960 -0.002 0.000 0.156 30 G HA3 0.399 4.358 3.960 -0.002 0.000 0.156 30 G C 0.447 175.345 174.900 -0.003 0.000 1.017 30 G CA 0.747 45.844 45.100 -0.004 0.000 0.686 30 G HN 2.384 nan 8.290 nan 0.000 0.503 31 E N 1.078 121.277 120.200 -0.002 0.000 2.222 31 E HA 0.446 4.795 4.350 -0.002 0.000 0.189 31 E C 1.716 178.315 176.600 -0.001 0.000 1.415 31 E CA 1.662 58.062 56.400 -0.001 0.000 0.689 31 E CB -2.452 27.247 29.700 -0.001 0.000 1.107 31 E HN 2.690 nan 8.360 nan 0.000 0.350 32 V N -3.861 116.052 119.914 -0.001 0.000 5.687 32 V HA 0.219 4.338 4.120 -0.002 0.000 0.316 32 V C 0.810 176.903 176.094 -0.002 0.000 0.415 32 V CA 1.932 64.231 62.300 -0.001 0.000 0.703 32 V CB -2.480 29.343 31.823 0.001 0.000 0.460 32 V HN 2.366 nan 8.190 nan 0.000 1.377 33 P HA 0.952 nan 4.420 nan 0.000 0.282 33 P C 0.299 177.595 177.300 -0.006 0.000 1.273 33 P CA 1.159 64.256 63.100 -0.005 0.000 0.809 33 P CB 0.588 32.284 31.700 -0.007 0.000 1.246 34 A N -2.641 120.175 122.820 -0.008 0.000 2.511 34 A HA 0.554 4.873 4.320 -0.002 0.000 0.292 34 A C 0.585 178.161 177.584 -0.013 0.000 1.045 34 A CA 0.682 52.713 52.037 -0.009 0.000 0.870 34 A CB -0.129 18.868 19.000 -0.005 0.000 1.361 34 A HN 1.118 nan 8.150 nan 0.000 0.396 35 N N 0.263 118.951 118.700 -0.020 0.000 2.571 35 N HA 0.334 5.073 4.740 -0.002 0.000 0.189 35 N C 1.102 176.599 175.510 -0.023 0.000 1.154 35 N CA 2.169 55.204 53.050 -0.025 0.000 0.907 35 N CB -0.223 38.242 38.487 -0.036 0.000 0.977 35 N HN 1.907 nan 8.380 nan 0.000 0.449 36 L N -3.009 118.203 121.223 -0.017 0.000 2.902 36 L HA 0.763 5.102 4.340 -0.002 0.000 0.254 36 L C 1.919 178.784 176.870 -0.008 0.000 1.115 36 L CA 1.793 56.626 54.840 -0.013 0.000 0.947 36 L CB -1.340 40.712 42.059 -0.011 0.000 1.369 36 L HN 0.908 nan 8.230 nan 0.000 0.538 37 E N -0.372 119.823 120.200 -0.007 0.000 2.670 37 E HA 0.192 4.540 4.350 -0.002 0.000 0.257 37 E C 1.042 177.640 176.600 -0.002 0.000 1.186 37 E CA 1.847 58.245 56.400 -0.005 0.000 0.734 37 E CB -2.768 26.928 29.700 -0.005 0.000 1.325 37 E HN 2.885 nan 8.360 nan 0.000 0.426 38 R N -4.296 116.203 120.500 -0.001 0.000 3.298 38 R HA 0.640 4.979 4.340 -0.002 0.000 0.406 38 R C -0.031 176.269 176.300 0.001 0.000 0.985 38 R CA 1.002 57.103 56.100 0.001 0.000 0.904 38 R CB -2.330 27.971 30.300 0.001 0.000 2.111 38 R HN 2.475 nan 8.270 nan 0.000 0.592 39 Y N 0.721 121.023 120.300 0.002 0.000 1.762 39 Y HA 0.551 5.100 4.550 -0.002 0.000 0.305 39 Y C 0.168 176.074 175.900 0.010 0.000 1.141 39 Y CA 0.201 58.304 58.100 0.005 0.000 1.897 39 Y CB -1.083 37.380 38.460 0.005 0.000 1.207 39 Y HN 2.540 nan 8.280 nan 0.000 0.378 40 K N -0.216 120.191 120.400 0.012 0.000 6.929 40 K HA -0.003 4.316 4.320 -0.002 0.000 0.577 40 K C 0.778 177.393 176.600 0.023 0.000 1.270 40 K CA 1.130 57.430 56.287 0.021 0.000 1.013 40 K CB -1.189 31.324 32.500 0.022 0.000 1.550 40 K HN 1.550 nan 8.250 nan 0.000 0.827 41 E N 0.248 120.465 120.200 0.028 0.000 4.282 41 E HA -0.335 4.014 4.350 -0.002 0.000 0.207 41 E C 0.910 177.538 176.600 0.046 0.000 0.798 41 E CA 3.377 59.798 56.400 0.035 0.000 1.138 41 E CB -1.787 27.930 29.700 0.027 0.000 1.605 41 E HN 0.706 nan 8.360 nan 0.000 0.382 42 S N -2.600 113.123 115.700 0.039 0.000 2.658 42 S HA 0.273 4.742 4.470 -0.002 0.000 0.277 42 S C 1.261 175.882 174.600 0.035 0.000 1.078 42 S CA 0.059 58.277 58.200 0.030 0.000 1.124 42 S CB 0.271 63.473 63.200 0.003 0.000 1.016 42 S HN 0.097 nan 8.310 nan 0.000 0.543 43 E N 2.916 123.141 120.200 0.042 0.000 2.010 43 E HA -0.053 4.296 4.350 -0.002 0.000 0.246 43 E C 1.925 178.669 176.600 0.240 0.000 0.885 43 E CA 1.764 58.209 56.400 0.075 0.000 1.195 43 E CB -0.338 29.396 29.700 0.057 0.000 0.821 43 E HN 0.523 nan 8.360 nan 0.000 0.605 44 L N 0.590 121.919 121.223 0.177 0.000 2.551 44 L HA -0.034 4.305 4.340 -0.002 0.000 0.230 44 L C 2.228 179.138 176.870 0.068 0.000 1.163 44 L CA 0.846 55.760 54.840 0.123 0.000 0.826 44 L CB -1.217 40.876 42.059 0.058 0.000 0.943 44 L HN 0.347 nan 8.230 nan 0.000 0.452 45 I N -0.009 120.629 120.570 0.113 0.000 2.614 45 I HA -0.249 3.920 4.170 -0.002 0.000 0.258 45 I C 2.492 178.657 176.117 0.080 0.000 1.189 45 I CA 1.280 62.656 61.300 0.127 0.000 1.462 45 I CB -1.083 37.008 38.000 0.152 0.000 1.092 45 I HN 0.384 nan 8.210 nan 0.000 0.442 46 H N -0.256 118.773 119.070 -0.067 0.000 2.606 46 H HA 0.098 4.653 4.556 -0.001 0.000 0.283 46 H C 0.573 175.850 175.328 -0.085 0.000 1.084 46 H CA 0.787 56.730 56.048 -0.174 0.000 1.191 46 H CB -0.750 28.921 29.762 -0.152 0.000 1.289 46 H HN 0.566 nan 8.280 nan 0.000 0.628 47 C N -0.831 118.353 119.300 -0.194 0.000 2.958 47 C HA 0.195 4.654 4.460 -0.002 0.000 0.402 47 C C 2.503 177.500 174.990 0.012 0.000 1.718 47 C CA -0.009 58.892 59.018 -0.196 0.000 2.267 47 C CB 0.396 27.961 27.740 -0.292 0.000 2.382 47 C HN 0.451 nan 8.230 nan 0.000 0.598 48 R N 0.052 120.594 120.500 0.069 0.000 2.161 48 R HA -0.050 4.289 4.340 -0.002 0.000 0.213 48 R C 1.771 178.165 176.300 0.156 0.000 1.055 48 R CA 0.815 56.967 56.100 0.087 0.000 0.996 48 R CB -0.411 29.921 30.300 0.053 0.000 0.901 48 R HN 0.646 nan 8.270 nan 0.000 0.456 49 W N 1.086 122.369 121.300 -0.028 0.000 2.348 49 W HA -0.399 4.260 4.660 -0.001 0.000 0.348 49 W C 2.172 178.664 176.519 -0.045 0.000 1.462 49 W CA 3.648 60.975 57.345 -0.029 0.000 1.304 49 W CB -0.847 28.610 29.460 -0.004 0.000 1.030 49 W HN 0.274 nan 8.180 nan 0.000 0.488 50 A N -1.578 121.488 122.820 0.409 0.000 2.195 50 A HA 0.019 4.338 4.320 -0.002 0.000 0.210 50 A C 1.751 179.429 177.584 0.156 0.000 1.165 50 A CA 0.873 53.087 52.037 0.293 0.000 0.806 50 A CB -0.537 18.730 19.000 0.446 0.000 0.847 50 A HN 0.293 nan 8.150 nan 0.000 0.482 51 M N -0.264 119.412 119.600 0.126 0.000 2.082 51 M HA -0.128 4.351 4.480 -0.002 0.000 0.258 51 M C 1.314 177.639 176.300 0.042 0.000 1.071 51 M CA 1.740 57.084 55.300 0.072 0.000 1.103 51 M CB -1.120 31.511 32.600 0.052 0.000 1.307 51 M HN 0.363 nan 8.290 nan 0.000 0.409 52 L N -1.073 120.161 121.223 0.019 0.000 2.769 52 L HA 0.245 4.584 4.340 -0.002 0.000 0.240 52 L C 2.161 178.987 176.870 -0.073 0.000 1.163 52 L CA -0.318 54.508 54.840 -0.023 0.000 0.962 52 L CB -0.347 41.697 42.059 -0.025 0.000 1.258 52 L HN 0.156 nan 8.230 nan 0.000 0.513 53 A N -0.310 122.448 122.820 -0.103 0.000 1.911 53 A HA 0.011 4.330 4.320 -0.002 0.000 0.212 53 A C 2.076 179.613 177.584 -0.079 0.000 1.189 53 A CA 0.768 52.714 52.037 -0.151 0.000 0.639 53 A CB -0.308 18.523 19.000 -0.282 0.000 0.839 53 A HN 0.103 nan 8.150 nan 0.000 0.449 54 V N 1.396 121.293 119.914 -0.029 0.000 2.913 54 V HA -0.101 4.018 4.120 -0.002 0.000 0.260 54 V C -0.414 175.694 176.094 0.023 0.000 1.098 54 V CA 2.047 64.362 62.300 0.025 0.000 1.121 54 V CB -1.024 30.853 31.823 0.091 0.000 0.714 54 V HN 0.513 nan 8.190 nan 0.000 0.487 55 P HA -0.019 nan 4.420 nan 0.000 0.217 55 P C 1.897 179.190 177.300 -0.012 0.000 1.154 55 P CA 1.623 64.724 63.100 0.001 0.000 0.841 55 P CB -0.234 31.463 31.700 -0.004 0.000 0.790 56 G N 0.883 109.668 108.800 -0.025 0.000 2.562 56 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.223 56 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.223 56 G C 1.480 176.369 174.900 -0.019 0.000 1.102 56 G CA 0.948 46.030 45.100 -0.030 0.000 0.742 56 G HN 0.389 nan 8.290 nan 0.000 0.587 57 I N -0.297 120.269 120.570 -0.007 0.000 3.059 57 I HA 0.175 4.344 4.170 -0.002 0.000 0.270 57 I C 2.079 178.204 176.117 0.013 0.000 1.238 57 I CA 0.202 61.510 61.300 0.013 0.000 1.478 57 I CB 0.014 38.036 38.000 0.037 0.000 1.097 57 I HN 0.095 nan 8.210 nan 0.000 0.455 58 L N 0.333 121.558 121.223 0.004 0.000 2.081 58 L HA -0.201 4.138 4.340 -0.002 0.000 0.212 58 L C 2.434 179.287 176.870 -0.028 0.000 1.080 58 L CA 2.029 56.867 54.840 -0.003 0.000 0.754 58 L CB -0.714 41.340 42.059 -0.008 0.000 0.893 58 L HN 0.215 nan 8.230 nan 0.000 0.433 59 V N 0.832 120.720 119.914 -0.044 0.000 2.311 59 V HA -0.193 3.926 4.120 -0.002 0.000 0.256 59 V C -1.064 174.942 176.094 -0.146 0.000 1.077 59 V CA 1.528 63.776 62.300 -0.088 0.000 1.067 59 V CB -2.255 29.523 31.823 -0.075 0.000 0.659 59 V HN 0.474 nan 8.190 nan 0.000 0.451 60 P HA 0.074 nan 4.420 nan 0.000 0.263 60 P C 0.184 177.432 177.300 -0.087 0.000 1.247 60 P CA 0.326 63.363 63.100 -0.105 0.000 0.876 60 P CB 0.108 31.858 31.700 0.084 0.000 0.928 61 E N 2.159 122.239 120.200 -0.199 0.000 2.459 61 E HA -0.003 4.346 4.350 -0.002 0.000 0.264 61 E C 1.368 177.971 176.600 0.005 0.000 1.055 61 E CA 0.194 56.525 56.400 -0.115 0.000 0.957 61 E CB 0.824 30.410 29.700 -0.189 0.000 0.952 61 E HN 0.432 nan 8.360 nan 0.000 0.448 62 A N 3.472 126.305 122.820 0.021 0.000 2.014 62 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 62 A C 0.652 178.292 177.584 0.093 0.000 1.163 62 A CA 0.271 52.343 52.037 0.058 0.000 0.652 62 A CB -0.279 18.746 19.000 0.043 0.000 0.808 62 A HN 0.624 nan 8.150 nan 0.000 0.449 63 L N -2.497 118.777 121.223 0.085 0.000 2.931 63 L HA -0.207 4.132 4.340 -0.002 0.000 0.514 63 L C 0.977 177.929 176.870 0.136 0.000 1.002 63 L CA 0.589 55.506 54.840 0.128 0.000 1.270 63 L CB -0.944 41.235 42.059 0.199 0.000 1.204 63 L HN 0.324 nan 8.230 nan 0.000 0.600 64 G N 1.082 109.991 108.800 0.182 0.000 3.215 64 G HA2 0.191 4.150 3.960 -0.002 0.000 0.236 64 G HA3 0.191 4.150 3.960 -0.002 0.000 0.236 64 G C 0.535 175.494 174.900 0.099 0.000 1.029 64 G CA 0.200 45.385 45.100 0.141 0.000 0.909 64 G HN 0.599 nan 8.290 nan 0.000 0.543 65 Y N 0.332 120.648 120.300 0.027 0.000 2.589 65 Y HA 0.443 4.992 4.550 -0.002 0.000 0.271 65 Y C 1.377 177.299 175.900 0.037 0.000 1.107 65 Y CA 0.412 58.526 58.100 0.023 0.000 1.273 65 Y CB 1.439 39.904 38.460 0.009 0.000 1.266 65 Y HN 0.346 nan 8.280 nan 0.000 0.504 66 G N 1.172 110.099 108.800 0.212 0.000 2.784 66 G HA2 -0.068 3.891 3.960 -0.002 0.000 0.686 66 G HA3 -0.068 3.891 3.960 -0.002 0.000 0.686 66 G C -1.021 173.960 174.900 0.136 0.000 1.156 66 G CA -0.198 45.011 45.100 0.182 0.000 0.757 66 G HN 0.281 nan 8.290 nan 0.000 0.642 67 N N -0.944 117.841 118.700 0.141 0.000 3.356 67 N HA 0.635 5.374 4.740 -0.002 0.000 0.263 67 N C -1.052 174.527 175.510 0.115 0.000 1.466 67 N CA 0.104 53.144 53.050 -0.017 0.000 0.870 67 N CB 0.098 38.402 38.487 -0.306 0.000 3.225 67 N HN 1.243 nan 8.380 nan 0.000 0.388 68 W N 0.209 121.524 121.300 0.026 0.000 3.110 68 W HA -0.120 4.538 4.660 -0.002 0.000 0.447 68 W C -0.114 176.417 176.519 0.019 0.000 1.842 68 W CA 0.006 57.366 57.345 0.024 0.000 0.466 68 W CB -1.377 28.099 29.460 0.026 0.000 2.860 68 W HN 0.263 nan 8.180 nan 0.000 0.430 69 V N -0.917 119.115 119.914 0.198 0.000 3.289 69 V HA 0.346 4.465 4.120 -0.002 0.000 0.262 69 V C 0.751 176.874 176.094 0.049 0.000 1.707 69 V CA 0.413 62.784 62.300 0.118 0.000 1.024 69 V CB 0.589 32.566 31.823 0.256 0.000 0.871 69 V HN 0.554 nan 8.190 nan 0.000 0.397 70 K N -0.954 119.479 120.400 0.055 0.000 5.036 70 K HA 0.588 4.907 4.320 -0.002 0.000 0.687 70 K C 0.405 177.016 176.600 0.019 0.000 0.896 70 K CA 0.186 56.489 56.287 0.028 0.000 0.974 70 K CB 0.048 32.568 32.500 0.033 0.000 1.891 70 K HN -0.077 nan 8.250 nan 0.000 0.909 71 A N 0.201 123.019 122.820 -0.004 0.000 1.969 71 A HA -0.004 4.315 4.320 -0.002 0.000 0.205 71 A C 1.643 179.196 177.584 -0.052 0.000 1.364 71 A CA 1.122 53.144 52.037 -0.024 0.000 0.756 71 A CB -0.305 18.675 19.000 -0.034 0.000 0.988 71 A HN 0.548 nan 8.150 nan 0.000 0.490 72 Q N -0.339 119.408 119.800 -0.089 0.000 2.259 72 Q HA 0.133 4.472 4.340 -0.002 0.000 0.201 72 Q C 0.280 176.173 176.000 -0.178 0.000 0.938 72 Q CA 1.164 56.856 55.803 -0.185 0.000 0.872 72 Q CB -0.674 27.890 28.738 -0.289 0.000 0.971 72 Q HN 0.506 nan 8.270 nan 0.000 0.494 73 E N -0.329 119.834 120.200 -0.062 0.000 2.495 73 E HA -0.278 4.071 4.350 -0.002 0.000 0.247 73 E C -1.208 175.522 176.600 0.218 0.000 1.346 73 E CA 1.028 57.487 56.400 0.098 0.000 0.705 73 E CB -2.456 27.319 29.700 0.125 0.000 1.251 73 E HN 0.468 nan 8.360 nan 0.000 0.405 74 W N -1.587 119.727 121.300 0.025 0.000 3.076 74 W HA -0.198 4.461 4.660 -0.001 0.000 0.288 74 W C 0.823 177.355 176.519 0.020 0.000 0.670 74 W CA 0.331 57.686 57.345 0.017 0.000 0.459 74 W CB -0.731 28.739 29.460 0.017 0.000 2.853 74 W HN 0.316 nan 8.180 nan 0.000 0.416 75 A N 4.885 127.821 122.820 0.193 0.000 3.026 75 A HA 0.550 4.869 4.320 -0.002 0.000 0.272 75 A C 1.389 179.046 177.584 0.121 0.000 1.782 75 A CA 0.591 52.697 52.037 0.115 0.000 1.451 75 A CB -0.942 18.095 19.000 0.061 0.000 1.081 75 A HN 2.255 nan 8.150 nan 0.000 0.611 76 A N 0.120 123.015 122.820 0.126 0.000 2.799 76 A HA -0.220 4.099 4.320 -0.002 0.000 0.274 76 A C 1.248 178.896 177.584 0.108 0.000 1.393 76 A CA 1.449 53.542 52.037 0.093 0.000 0.909 76 A CB -2.265 16.764 19.000 0.048 0.000 1.012 76 A HN 1.859 nan 8.150 nan 0.000 0.653 77 L N -6.065 115.281 121.223 0.205 0.000 5.134 77 L HA -0.313 4.026 4.340 -0.002 0.000 0.407 77 L C -0.350 176.652 176.870 0.220 0.000 0.869 77 L CA 2.016 57.015 54.840 0.264 0.000 1.827 77 L CB -2.307 39.757 42.059 0.007 0.000 1.501 77 L HN 0.456 nan 8.230 nan 0.000 0.610 78 P HA 0.036 nan 4.420 nan 0.000 0.217 78 P C 0.955 178.343 177.300 0.147 0.000 1.151 78 P CA 2.127 65.294 63.100 0.112 0.000 0.828 78 P CB 0.063 31.801 31.700 0.062 0.000 0.788 79 G N -1.182 107.699 108.800 0.136 0.000 4.973 79 G HA2 0.389 4.348 3.960 -0.002 0.000 0.211 79 G HA3 0.389 4.348 3.960 -0.002 0.000 0.211 79 G C 0.349 175.295 174.900 0.078 0.000 0.784 79 G CA 0.024 45.202 45.100 0.129 0.000 0.657 79 G HN 0.288 nan 8.290 nan 0.000 0.480 80 G N -0.308 108.530 108.800 0.063 0.000 3.774 80 G HA2 0.439 4.398 3.960 -0.002 0.000 0.287 80 G HA3 0.439 4.398 3.960 -0.002 0.000 0.287 80 G C 0.097 174.910 174.900 -0.144 0.000 1.030 80 G CA -0.032 45.049 45.100 -0.031 0.000 0.824 80 G HN 0.284 nan 8.290 nan 0.000 0.518 81 Q N -0.849 118.853 119.800 -0.164 0.000 2.451 81 Q HA 0.673 5.012 4.340 -0.002 0.000 0.281 81 Q C -0.168 175.285 176.000 -0.912 0.000 1.099 81 Q CA -0.690 54.874 55.803 -0.398 0.000 0.806 81 Q CB 2.034 30.626 28.738 -0.243 0.000 1.419 81 Q HN 0.034 nan 8.270 nan 0.000 0.427 82 A N 0.068 122.103 122.820 -1.308 0.000 2.538 82 A HA 0.103 4.422 4.320 -0.002 0.000 0.269 82 A C 0.819 178.219 177.584 -0.307 0.000 1.231 82 A CA 0.262 51.931 52.037 -0.613 0.000 0.948 82 A CB -0.115 18.615 19.000 -0.450 0.000 1.110 82 A HN 0.651 nan 8.150 nan 0.000 0.529 83 T N -3.396 111.022 114.554 -0.228 0.000 3.584 83 T HA 0.382 4.731 4.350 -0.002 0.000 0.252 83 T C 0.424 175.118 174.700 -0.011 0.000 1.103 83 T CA 0.654 62.614 62.100 -0.234 0.000 0.977 83 T CB -1.084 67.745 68.868 -0.065 0.000 1.044 83 T HN 0.600 nan 8.240 nan 0.000 0.589 84 Y N -1.937 118.365 120.300 0.002 0.000 2.917 84 Y HA -0.211 4.338 4.550 -0.002 0.000 0.464 84 Y C 0.622 176.521 175.900 -0.002 0.000 1.230 84 Y CA -0.307 57.797 58.100 0.005 0.000 2.391 84 Y CB -1.255 37.212 38.460 0.011 0.000 1.369 84 Y HN 0.126 nan 8.280 nan 0.000 0.632 85 L N -0.958 120.388 121.223 0.206 0.000 2.924 85 L HA 0.561 4.900 4.340 -0.002 0.000 0.172 85 L C 1.747 178.650 176.870 0.054 0.000 1.292 85 L CA 1.277 56.236 54.840 0.197 0.000 0.870 85 L CB -0.300 41.822 42.059 0.105 0.000 1.305 85 L HN 0.975 nan 8.230 nan 0.000 0.535 86 G N 0.508 109.322 108.800 0.023 0.000 2.143 86 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.248 86 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.248 86 G C -0.080 174.813 174.900 -0.012 0.000 0.991 86 G CA 0.477 45.585 45.100 0.014 0.000 0.689 86 G HN 0.508 nan 8.290 nan 0.000 0.522 87 N N -1.117 117.558 118.700 -0.042 0.000 2.825 87 N HA 0.599 5.338 4.740 -0.002 0.000 0.253 87 N C -2.339 173.087 175.510 -0.140 0.000 1.426 87 N CA -1.105 51.896 53.050 -0.081 0.000 0.851 87 N CB 1.788 40.236 38.487 -0.065 0.000 1.470 87 N HN 0.037 nan 8.380 nan 0.000 0.517 88 P HA 0.313 nan 4.420 nan 0.000 0.269 88 P C 0.506 177.368 177.300 -0.730 0.000 1.231 88 P CA 0.215 63.085 63.100 -0.383 0.000 0.865 88 P CB 1.501 32.983 31.700 -0.364 0.000 1.243 89 V N -1.978 117.631 119.914 -0.509 0.000 0.640 89 V HA -0.111 4.008 4.120 -0.002 0.000 0.092 89 V C -1.879 174.025 176.094 -0.316 0.000 1.422 89 V CA 0.491 62.588 62.300 -0.337 0.000 3.258 89 V CB -2.335 29.395 31.823 -0.155 0.000 0.511 89 V HN 0.146 nan 8.190 nan 0.000 0.514 90 P HA 0.324 nan 4.420 nan 0.000 0.229 90 P C 0.480 177.498 177.300 -0.470 0.000 1.166 90 P CA 0.930 63.854 63.100 -0.294 0.000 0.761 90 P CB 0.628 32.315 31.700 -0.022 0.000 1.485 91 W N -1.257 120.095 121.300 0.087 0.000 3.792 91 W HA 0.353 5.012 4.660 -0.002 0.000 0.217 91 W C 1.938 178.671 176.519 0.356 0.000 1.098 91 W CA 0.463 57.887 57.345 0.133 0.000 1.657 91 W CB -0.212 29.300 29.460 0.088 0.000 0.773 91 W HN 0.138 nan 8.180 nan 0.000 0.836 92 G N -0.196 108.971 108.800 0.612 0.000 2.672 92 G HA2 0.269 4.228 3.960 -0.002 0.000 0.200 92 G HA3 0.269 4.228 3.960 -0.002 0.000 0.200 92 G C 0.440 175.548 174.900 0.347 0.000 1.819 92 G CA 1.227 46.607 45.100 0.467 0.000 0.902 92 G HN -0.040 nan 8.290 nan 0.000 0.512 93 T N -2.257 112.436 114.554 0.233 0.000 0.541 93 T HA 0.205 4.554 4.350 -0.002 0.000 0.774 93 T C 0.916 175.689 174.700 0.122 0.000 0.992 93 T CA 2.734 64.920 62.100 0.142 0.000 4.077 93 T CB -1.418 67.532 68.868 0.137 0.000 2.303 93 T HN 2.493 nan 8.240 nan 0.000 0.398 94 L N -1.661 119.606 121.223 0.073 0.000 7.846 94 L HA -0.064 4.275 4.340 -0.002 0.000 0.055 94 L C -0.919 175.943 176.870 -0.012 0.000 1.341 94 L CA 1.756 56.629 54.840 0.055 0.000 1.411 94 L CB -2.745 39.387 42.059 0.122 0.000 2.937 94 L HN 0.953 nan 8.230 nan 0.000 1.204 95 P HA -0.023 nan 4.420 nan 0.000 0.227 95 P C 1.493 178.726 177.300 -0.112 0.000 1.161 95 P CA 2.460 65.522 63.100 -0.064 0.000 0.788 95 P CB -0.140 31.546 31.700 -0.025 0.000 0.822 96 T N -1.658 112.853 114.554 -0.072 0.000 2.698 96 T HA -0.095 4.254 4.350 -0.002 0.000 0.260 96 T C 1.968 176.614 174.700 -0.090 0.000 1.044 96 T CA 0.586 62.646 62.100 -0.067 0.000 1.149 96 T CB -1.213 67.634 68.868 -0.035 0.000 0.864 96 T HN -0.034 nan 8.240 nan 0.000 0.419 97 I N 1.048 121.576 120.570 -0.071 0.000 2.163 97 I HA -0.092 4.077 4.170 -0.002 0.000 0.243 97 I C 2.172 178.150 176.117 -0.232 0.000 1.085 97 I CA 1.603 62.841 61.300 -0.102 0.000 1.347 97 I CB -0.236 37.704 38.000 -0.100 0.000 1.044 97 I HN 0.317 nan 8.210 nan 0.000 0.408 98 L N 0.775 121.812 121.223 -0.309 0.000 2.642 98 L HA -0.135 4.204 4.340 -0.002 0.000 0.236 98 L C 2.362 178.661 176.870 -0.952 0.000 1.169 98 L CA 0.645 55.134 54.840 -0.585 0.000 0.851 98 L CB -0.764 41.030 42.059 -0.443 0.000 0.968 98 L HN 0.358 nan 8.230 nan 0.000 0.453 99 A N 0.248 122.785 122.820 -0.470 0.000 1.942 99 A HA 0.083 4.402 4.320 -0.002 0.000 0.209 99 A C 2.049 179.578 177.584 -0.091 0.000 1.214 99 A CA 0.082 51.955 52.037 -0.273 0.000 0.686 99 A CB -0.084 18.856 19.000 -0.100 0.000 0.871 99 A HN 0.231 nan 8.150 nan 0.000 0.460 100 I N 0.931 121.459 120.570 -0.070 0.000 2.032 100 I HA -0.330 3.838 4.170 -0.002 0.000 0.231 100 I C 2.350 178.503 176.117 0.060 0.000 1.035 100 I CA 2.091 63.397 61.300 0.010 0.000 1.312 100 I CB -1.210 36.796 38.000 0.010 0.000 1.041 100 I HN 0.381 nan 8.210 nan 0.000 0.390 101 E N 1.689 121.905 120.200 0.026 0.000 2.197 101 E HA -0.269 4.080 4.350 -0.002 0.000 0.205 101 E C 1.863 178.599 176.600 0.226 0.000 1.029 101 E CA 1.800 58.252 56.400 0.088 0.000 0.828 101 E CB -1.224 28.495 29.700 0.032 0.000 0.737 101 E HN 0.571 nan 8.360 nan 0.000 0.464 102 F N 0.525 120.483 119.950 0.014 0.000 2.014 102 F HA -0.248 4.278 4.527 -0.001 0.000 0.299 102 F C 2.049 177.876 175.800 0.044 0.000 1.224 102 F CA 0.631 58.639 58.000 0.013 0.000 1.200 102 F CB -0.259 38.743 39.000 0.003 0.000 0.948 102 F HN 0.034 nan 8.300 nan 0.000 0.520 103 L N -0.005 121.404 121.223 0.311 0.000 2.275 103 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 103 L C 2.533 179.661 176.870 0.430 0.000 1.119 103 L CA 1.358 56.374 54.840 0.293 0.000 0.790 103 L CB -2.512 39.762 42.059 0.358 0.000 0.919 103 L HN 0.219 nan 8.230 nan 0.000 0.443 104 A N 0.798 123.785 122.820 0.279 0.000 1.849 104 A HA -0.263 4.056 4.320 -0.002 0.000 0.217 104 A C 2.408 180.125 177.584 0.221 0.000 1.202 104 A CA 2.084 54.248 52.037 0.211 0.000 0.629 104 A CB -0.826 18.255 19.000 0.134 0.000 0.834 104 A HN 0.333 nan 8.150 nan 0.000 0.447 105 I N -0.475 120.203 120.570 0.180 0.000 2.208 105 I HA -0.243 3.926 4.170 -0.002 0.000 0.245 105 I C 2.559 178.786 176.117 0.184 0.000 1.097 105 I CA 1.384 62.774 61.300 0.151 0.000 1.363 105 I CB -0.158 37.904 38.000 0.103 0.000 1.051 105 I HN 0.338 nan 8.210 nan 0.000 0.413 106 A N -0.401 122.486 122.820 0.111 0.000 2.225 106 A HA -0.171 4.148 4.320 -0.002 0.000 0.215 106 A C 1.691 179.164 177.584 -0.186 0.000 1.164 106 A CA 1.342 53.297 52.037 -0.136 0.000 0.710 106 A CB -0.836 18.002 19.000 -0.270 0.000 0.780 106 A HN 0.559 nan 8.150 nan 0.000 0.473 107 F N -1.453 118.588 119.950 0.152 0.000 2.694 107 F HA 0.039 4.565 4.527 -0.001 0.000 0.292 107 F C 2.182 178.113 175.800 0.218 0.000 1.121 107 F CA 0.808 58.917 58.000 0.181 0.000 1.352 107 F CB 0.163 39.215 39.000 0.085 0.000 1.107 107 F HN 0.092 nan 8.300 nan 0.000 0.597 108 V N -2.091 118.020 119.914 0.329 0.000 2.343 108 V HA -0.121 3.998 4.120 -0.002 0.000 0.247 108 V C 1.093 177.177 176.094 -0.016 0.000 1.051 108 V CA 1.584 63.968 62.300 0.141 0.000 1.036 108 V CB -0.451 31.428 31.823 0.093 0.000 0.654 108 V HN 0.076 nan 8.190 nan 0.000 0.451 109 E N -0.067 119.982 120.200 -0.251 0.000 2.542 109 E HA 0.262 4.611 4.350 -0.002 0.000 0.224 109 E C -0.018 175.944 176.600 -1.063 0.000 1.110 109 E CA 0.129 56.184 56.400 -0.574 0.000 1.350 109 E CB 0.061 29.502 29.700 -0.432 0.000 1.302 109 E HN 0.951 nan 8.360 nan 0.000 0.435 110 H N -1.821 117.255 119.070 0.010 0.000 3.854 110 H HA 0.017 4.572 4.556 -0.002 0.000 0.264 110 H C 1.585 176.928 175.328 0.025 0.000 1.170 110 H CA -0.063 55.978 56.048 -0.011 0.000 1.167 110 H CB 0.358 30.073 29.762 -0.077 0.000 1.558 110 H HN -0.053 nan 8.280 nan 0.000 0.751 111 Q N 2.587 122.457 119.800 0.117 0.000 2.172 111 Q HA -0.114 4.225 4.340 -0.002 0.000 0.200 111 Q C 1.918 177.938 176.000 0.034 0.000 0.964 111 Q CA 1.725 57.583 55.803 0.091 0.000 0.855 111 Q CB 0.134 28.930 28.738 0.096 0.000 0.918 111 Q HN 0.511 nan 8.270 nan 0.000 0.444 112 R N 1.426 121.918 120.500 -0.013 0.000 2.211 112 R HA -0.117 4.222 4.340 -0.002 0.000 0.240 112 R C 2.051 178.343 176.300 -0.013 0.000 1.144 112 R CA 1.778 57.858 56.100 -0.032 0.000 0.992 112 R CB -1.494 28.755 30.300 -0.085 0.000 0.869 112 R HN 0.367 nan 8.270 nan 0.000 0.462 113 S N 0.915 116.618 115.700 0.005 0.000 2.412 113 S HA -0.257 4.212 4.470 -0.002 0.000 0.246 113 S C 1.056 175.667 174.600 0.017 0.000 1.073 113 S CA 1.425 59.639 58.200 0.023 0.000 1.186 113 S CB -0.672 62.556 63.200 0.046 0.000 1.084 113 S HN 0.276 nan 8.310 nan 0.000 0.434 114 M N 3.353 122.965 119.600 0.020 0.000 2.720 114 M HA 0.421 4.900 4.480 -0.002 0.000 0.328 114 M C 0.398 176.704 176.300 0.010 0.000 1.682 114 M CA 0.415 55.725 55.300 0.016 0.000 1.381 114 M CB -1.608 31.004 32.600 0.019 0.000 1.868 114 M HN 0.665 nan 8.290 nan 0.000 0.459 115 E N 1.431 121.637 120.200 0.009 0.000 2.343 115 E HA 0.649 4.997 4.350 -0.002 0.000 0.286 115 E C -0.143 176.462 176.600 0.007 0.000 0.915 115 E CA -0.061 56.343 56.400 0.007 0.000 0.784 115 E CB 1.010 30.713 29.700 0.004 0.000 1.251 115 E HN 0.618 nan 8.360 nan 0.000 0.407 116 K N -0.451 119.953 120.400 0.007 0.000 3.010 116 K HA 0.653 4.972 4.320 -0.002 0.000 0.205 116 K C 1.211 177.814 176.600 0.006 0.000 1.704 116 K CA 1.744 58.035 56.287 0.007 0.000 1.297 116 K CB -0.691 31.813 32.500 0.007 0.000 2.032 116 K HN 1.265 nan 8.250 nan 0.000 0.573 117 D N -0.735 119.668 120.400 0.005 0.000 2.538 117 D HA 0.651 5.290 4.640 -0.002 0.000 0.262 117 D C -1.529 174.773 176.300 0.004 0.000 1.186 117 D CA 0.225 54.228 54.000 0.005 0.000 1.090 117 D CB -0.474 40.328 40.800 0.004 0.000 1.187 117 D HN 1.000 nan 8.370 nan 0.000 0.614 118 P HA 0.346 nan 4.420 nan 0.000 0.014 118 P C -0.315 176.987 177.300 0.003 0.000 0.555 118 P CA 2.722 65.824 63.100 0.003 0.000 1.034 118 P CB -2.032 29.670 31.700 0.003 0.000 1.907 119 E N -0.807 119.395 120.200 0.003 0.000 2.274 119 E HA 0.675 5.024 4.350 -0.002 0.000 0.269 119 E C 0.010 176.612 176.600 0.004 0.000 0.891 119 E CA 0.135 56.537 56.400 0.004 0.000 0.784 119 E CB 1.116 30.818 29.700 0.003 0.000 1.225 119 E HN 0.968 nan 8.360 nan 0.000 0.412 120 K N 1.619 122.022 120.400 0.005 0.000 2.237 120 K HA 0.637 4.956 4.320 -0.002 0.000 0.283 120 K C 1.117 177.720 176.600 0.006 0.000 1.080 120 K CA 0.891 57.182 56.287 0.006 0.000 0.965 120 K CB -1.357 31.146 32.500 0.005 0.000 1.098 120 K HN 2.252 nan 8.250 nan 0.000 0.434 121 K N -0.264 120.140 120.400 0.006 0.000 2.275 121 K HA -0.146 4.173 4.320 -0.002 0.000 0.310 121 K C 1.806 178.409 176.600 0.005 0.000 1.588 121 K CA 3.296 59.587 56.287 0.006 0.000 0.826 121 K CB -1.906 30.598 32.500 0.007 0.000 0.952 121 K HN 1.848 nan 8.250 nan 0.000 0.889 122 K N -1.966 118.438 120.400 0.005 0.000 1.991 122 K HA 0.473 4.792 4.320 -0.002 0.000 0.207 122 K C 2.883 179.485 176.600 0.004 0.000 1.045 122 K CA 2.902 59.192 56.287 0.004 0.000 0.937 122 K CB -1.311 31.191 32.500 0.004 0.000 0.720 122 K HN 2.593 nan 8.250 nan 0.000 0.438 123 Y N -1.363 118.940 120.300 0.004 0.000 2.622 123 Y HA 0.145 4.694 4.550 -0.002 0.000 0.096 123 Y C 0.772 176.674 175.900 0.003 0.000 1.759 123 Y CA 1.221 59.323 58.100 0.004 0.000 1.323 123 Y CB -2.606 35.857 38.460 0.004 0.000 1.964 123 Y HN 1.399 nan 8.280 nan 0.000 0.274 124 P HA 0.147 nan 4.420 nan 0.000 0.199 124 P C 1.543 178.844 177.300 0.002 0.000 0.497 124 P CA 3.990 67.091 63.100 0.002 0.000 0.959 124 P CB -1.252 30.449 31.700 0.002 0.000 0.440 125 G N -5.175 103.626 108.800 0.002 0.000 2.320 125 G HA2 0.606 4.565 3.960 -0.002 0.000 0.296 125 G HA3 0.606 4.565 3.960 -0.002 0.000 0.296 125 G C 0.353 175.255 174.900 0.003 0.000 1.306 125 G CA 0.779 45.881 45.100 0.002 0.000 0.836 125 G HN 1.016 nan 8.290 nan 0.000 0.517 126 G N -1.106 107.695 108.800 0.002 0.000 3.377 126 G HA2 0.726 4.685 3.960 -0.002 0.000 0.257 126 G HA3 0.726 4.685 3.960 -0.002 0.000 0.257 126 G C 0.321 175.223 174.900 0.002 0.000 1.038 126 G CA 1.267 46.368 45.100 0.002 0.000 0.809 126 G HN 1.799 nan 8.290 nan 0.000 0.526 141 E N 1.817 122.018 120.200 0.000 0.000 2.214 141 E HA 0.572 4.921 4.350 -0.002 0.000 0.291 141 E C 1.206 177.807 176.600 0.001 0.000 1.137 141 E CA 1.734 58.134 56.400 0.000 0.000 1.175 141 E CB -1.191 28.509 29.700 0.001 0.000 1.071 141 E HN 2.673 nan 8.360 nan 0.000 0.467 142 E N -1.307 118.894 120.200 0.001 0.000 3.428 142 E HA -0.109 4.240 4.350 -0.002 0.000 0.443 142 E C 1.442 178.043 176.600 0.002 0.000 1.604 142 E CA 3.379 59.779 56.400 0.001 0.000 1.328 142 E CB -1.724 27.977 29.700 0.001 0.000 1.408 142 E HN 2.228 nan 8.360 nan 0.000 0.437 143 L N 0.683 121.907 121.223 0.002 0.000 2.325 143 L HA 0.808 5.147 4.340 -0.002 0.000 0.284 143 L C 0.951 177.822 176.870 0.002 0.000 1.089 143 L CA 0.919 55.760 54.840 0.002 0.000 0.836 143 L CB -0.450 41.611 42.059 0.002 0.000 1.184 143 L HN 1.745 nan 8.230 nan 0.000 0.444 144 K N 3.331 123.732 120.400 0.002 0.000 2.690 144 K HA 0.800 5.119 4.320 -0.002 0.000 0.243 144 K C 0.371 176.971 176.600 0.001 0.000 0.982 144 K CA 0.324 56.611 56.287 0.001 0.000 0.955 144 K CB 0.359 32.859 32.500 0.001 0.000 1.185 144 K HN 2.034 nan 8.250 nan 0.000 0.467 145 V N 2.388 122.303 119.914 0.001 0.000 2.245 145 V HA 0.057 4.176 4.120 -0.002 0.000 0.233 145 V C 2.529 178.623 176.094 -0.000 0.000 1.028 145 V CA 3.493 65.793 62.300 0.001 0.000 0.991 145 V CB -1.424 30.400 31.823 0.002 0.000 0.640 145 V HN 1.203 nan 8.190 nan 0.000 0.461 146 K N -0.554 119.847 120.400 0.001 0.000 2.312 146 K HA -0.398 3.921 4.320 -0.002 0.000 0.230 146 K C 2.017 178.618 176.600 0.001 0.000 0.775 146 K CA 2.940 59.228 56.287 0.002 0.000 0.954 146 K CB -1.804 30.698 32.500 0.003 0.000 0.501 146 K HN 0.857 nan 8.250 nan 0.000 0.853 147 E N 0.507 120.708 120.200 0.002 0.000 2.315 147 E HA -0.253 4.096 4.350 -0.002 0.000 0.215 147 E C 1.995 178.595 176.600 0.000 0.000 1.069 147 E CA 2.208 58.609 56.400 0.002 0.000 0.859 147 E CB -0.257 29.445 29.700 0.002 0.000 0.743 147 E HN 0.695 nan 8.360 nan 0.000 0.469 148 I N -0.261 120.307 120.570 -0.004 0.000 3.172 148 I HA -0.128 4.041 4.170 -0.002 0.000 0.278 148 I C 2.354 178.459 176.117 -0.020 0.000 1.174 148 I CA 0.685 61.978 61.300 -0.011 0.000 1.445 148 I CB -0.150 37.844 38.000 -0.010 0.000 1.175 148 I HN 0.014 nan 8.210 nan 0.000 0.447 149 K N 1.055 121.447 120.400 -0.013 0.000 2.442 149 K HA -0.112 4.207 4.320 -0.002 0.000 0.198 149 K C 1.418 178.009 176.600 -0.015 0.000 1.042 149 K CA 1.383 57.661 56.287 -0.015 0.000 0.958 149 K CB -0.444 32.054 32.500 -0.004 0.000 0.766 149 K HN 0.308 nan 8.250 nan 0.000 0.474 150 N N 0.616 119.311 118.700 -0.009 0.000 2.188 150 N HA -0.101 4.638 4.740 -0.002 0.000 0.184 150 N C 1.969 177.474 175.510 -0.009 0.000 1.018 150 N CA 0.798 53.847 53.050 -0.000 0.000 0.858 150 N CB -0.255 38.238 38.487 0.010 0.000 0.989 150 N HN 0.413 nan 8.380 nan 0.000 0.426 151 G N 2.517 111.299 108.800 -0.029 0.000 2.803 151 G HA2 -0.422 3.537 3.960 -0.002 0.000 0.227 151 G HA3 -0.422 3.537 3.960 -0.002 0.000 0.227 151 G C 1.469 176.319 174.900 -0.084 0.000 1.129 151 G CA 1.116 46.180 45.100 -0.060 0.000 0.755 151 G HN 0.283 nan 8.290 nan 0.000 0.634 152 R N 0.350 120.794 120.500 -0.094 0.000 2.151 152 R HA -0.058 4.281 4.340 -0.002 0.000 0.220 152 R C 2.676 178.979 176.300 0.005 0.000 1.120 152 R CA 1.784 57.859 56.100 -0.042 0.000 0.882 152 R CB -1.037 29.262 30.300 -0.003 0.000 0.806 152 R HN 0.311 nan 8.270 nan 0.000 0.440 153 L N 0.922 122.151 121.223 0.010 0.000 2.456 153 L HA -0.133 4.206 4.340 -0.002 0.000 0.225 153 L C 2.292 179.191 176.870 0.048 0.000 1.142 153 L CA 1.789 56.640 54.840 0.018 0.000 0.796 153 L CB -2.009 40.060 42.059 0.017 0.000 0.920 153 L HN 0.383 nan 8.230 nan 0.000 0.446 154 A N -1.187 121.674 122.820 0.068 0.000 2.095 154 A HA 0.065 4.384 4.320 -0.002 0.000 0.212 154 A C 2.184 179.898 177.584 0.216 0.000 1.162 154 A CA 0.108 52.217 52.037 0.121 0.000 0.753 154 A CB 0.063 19.123 19.000 0.100 0.000 0.840 154 A HN 0.212 nan 8.150 nan 0.000 0.468 155 L N -0.289 121.049 121.223 0.191 0.000 1.960 155 L HA 0.015 4.354 4.340 -0.002 0.000 0.209 155 L C 2.246 179.215 176.870 0.165 0.000 1.090 155 L CA 1.431 56.449 54.840 0.296 0.000 0.759 155 L CB -1.040 41.079 42.059 0.099 0.000 0.892 155 L HN 0.242 nan 8.230 nan 0.000 0.436 156 L N 0.278 121.480 121.223 -0.034 0.000 2.187 156 L HA -0.174 4.165 4.340 -0.002 0.000 0.213 156 L C 2.722 179.475 176.870 -0.195 0.000 1.100 156 L CA 1.593 56.323 54.840 -0.183 0.000 0.765 156 L CB -1.484 40.482 42.059 -0.154 0.000 0.904 156 L HN 0.375 nan 8.230 nan 0.000 0.437 157 A N 0.354 123.134 122.820 -0.066 0.000 1.927 157 A HA -0.317 4.002 4.320 -0.002 0.000 0.220 157 A C 2.180 179.755 177.584 -0.014 0.000 1.185 157 A CA 2.246 54.257 52.037 -0.044 0.000 0.639 157 A CB -0.955 18.096 19.000 0.086 0.000 0.820 157 A HN 0.543 nan 8.150 nan 0.000 0.451 158 F N -0.142 119.821 119.950 0.021 0.000 2.098 158 F HA -0.048 4.478 4.527 -0.001 0.000 0.294 158 F C 2.021 177.851 175.800 0.050 0.000 1.107 158 F CA 1.644 59.695 58.000 0.085 0.000 1.234 158 F CB -0.750 38.332 39.000 0.138 0.000 1.002 158 F HN -0.014 nan 8.300 nan 0.000 0.472 159 V N 1.820 120.978 119.914 -1.260 0.000 2.255 159 V HA -0.231 3.888 4.120 -0.002 0.000 0.247 159 V C 2.958 178.800 176.094 -0.419 0.000 1.051 159 V CA 2.171 63.907 62.300 -0.939 0.000 1.018 159 V CB -1.694 29.632 31.823 -0.829 0.000 0.641 159 V HN 0.689 nan 8.190 nan 0.000 0.445 160 G N -0.353 108.179 108.800 -0.446 0.000 2.803 160 G HA2 -0.359 3.600 3.960 -0.002 0.000 0.227 160 G HA3 -0.359 3.600 3.960 -0.002 0.000 0.227 160 G C 1.272 175.856 174.900 -0.526 0.000 1.129 160 G CA 2.158 46.930 45.100 -0.546 0.000 0.755 160 G HN 0.534 nan 8.290 nan 0.000 0.634 161 F N 0.012 119.961 119.950 -0.001 0.000 2.559 161 F HA 0.147 4.673 4.527 -0.001 0.000 0.286 161 F C 2.859 178.701 175.800 0.068 0.000 1.108 161 F CA -0.054 57.974 58.000 0.047 0.000 1.436 161 F CB -0.868 38.172 39.000 0.067 0.000 1.130 161 F HN 0.338 nan 8.300 nan 0.000 0.584 162 C N -1.046 118.376 119.300 0.203 0.000 2.430 162 C HA -0.001 4.458 4.460 -0.002 0.000 0.288 162 C C 2.533 177.596 174.990 0.121 0.000 1.448 162 C CA 0.292 59.423 59.018 0.189 0.000 1.784 162 C CB -1.665 26.236 27.740 0.269 0.000 1.776 162 C HN 0.354 nan 8.230 nan 0.000 0.547 163 V N 0.851 120.806 119.914 0.068 0.000 2.343 163 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 163 V C 2.766 178.948 176.094 0.146 0.000 1.051 163 V CA 2.340 64.686 62.300 0.076 0.000 1.036 163 V CB -0.638 31.206 31.823 0.035 0.000 0.654 163 V HN 0.657 nan 8.190 nan 0.000 0.451 164 Q N -0.776 119.136 119.800 0.187 0.000 2.331 164 Q HA -0.123 4.216 4.340 -0.002 0.000 0.203 164 Q C 2.160 178.272 176.000 0.187 0.000 0.944 164 Q CA 1.216 57.148 55.803 0.215 0.000 0.892 164 Q CB 0.145 29.019 28.738 0.227 0.000 0.983 164 Q HN 0.745 nan 8.270 nan 0.000 0.482 165 Q N -1.044 118.863 119.800 0.177 0.000 2.369 165 Q HA -0.005 4.334 4.340 -0.002 0.000 0.206 165 Q C 1.438 177.516 176.000 0.130 0.000 0.963 165 Q CA 0.925 56.822 55.803 0.156 0.000 0.894 165 Q CB 0.258 29.102 28.738 0.176 0.000 0.965 165 Q HN 0.011 nan 8.270 nan 0.000 0.475 166 S N -1.395 114.379 115.700 0.123 0.000 2.559 166 S HA 0.376 4.845 4.470 -0.002 0.000 0.226 166 S C 0.760 175.409 174.600 0.082 0.000 1.000 166 S CA 0.176 58.433 58.200 0.094 0.000 0.948 166 S CB 0.268 63.520 63.200 0.085 0.000 0.870 166 S HN 0.397 nan 8.310 nan 0.000 0.497 167 A N 0.839 123.726 122.820 0.112 0.000 2.712 167 A HA 0.451 4.770 4.320 -0.002 0.000 0.211 167 A C -0.441 177.121 177.584 -0.036 0.000 1.877 167 A CA 0.306 52.387 52.037 0.074 0.000 0.686 167 A CB -0.542 18.596 19.000 0.229 0.000 1.308 167 A HN 0.500 nan 8.150 nan 0.000 0.498 168 Y N 0.632 120.966 120.300 0.056 0.000 2.700 168 Y HA 0.402 4.951 4.550 -0.002 0.000 0.333 168 Y C -2.400 173.516 175.900 0.026 0.000 1.036 168 Y CA -2.698 55.414 58.100 0.019 0.000 1.287 168 Y CB 0.188 38.619 38.460 -0.047 0.000 1.132 168 Y HN 0.250 nan 8.280 nan 0.000 0.510 169 P HA 0.130 nan 4.420 nan 0.000 0.231 169 P C 1.048 178.402 177.300 0.090 0.000 1.811 169 P CA 0.086 63.251 63.100 0.108 0.000 1.051 169 P CB 0.702 32.452 31.700 0.084 0.000 1.951 170 G N 1.356 110.210 108.800 0.091 0.000 2.813 170 G HA2 -0.035 3.924 3.960 -0.002 0.000 0.208 170 G HA3 -0.035 3.924 3.960 -0.002 0.000 0.208 170 G C -0.181 174.741 174.900 0.037 0.000 1.395 170 G CA 0.867 46.003 45.100 0.060 0.000 0.849 170 G HN 0.502 nan 8.290 nan 0.000 0.617 171 T N -1.220 113.349 114.554 0.025 0.000 3.798 171 T HA 0.514 4.863 4.350 -0.002 0.000 0.339 171 T C -0.352 174.358 174.700 0.016 0.000 0.967 171 T CA 0.957 63.068 62.100 0.018 0.000 1.046 171 T CB 0.173 69.046 68.868 0.009 0.000 1.092 171 T HN 2.100 nan 8.240 nan 0.000 0.465 172 G N 6.654 115.470 108.800 0.026 0.000 3.276 172 G HA2 -0.083 3.876 3.960 -0.002 0.000 0.679 172 G HA3 -0.083 3.876 3.960 -0.002 0.000 0.679 172 G C -1.780 173.130 174.900 0.017 0.000 0.911 172 G CA -0.377 44.741 45.100 0.030 0.000 0.797 172 G HN 0.658 nan 8.290 nan 0.000 0.503 173 P HA 0.109 nan 4.420 nan 0.000 0.269 173 P C 1.892 179.174 177.300 -0.029 0.000 1.601 173 P CA -0.359 62.734 63.100 -0.011 0.000 0.831 173 P CB -0.220 31.475 31.700 -0.008 0.000 1.688 174 L N -0.956 120.256 121.223 -0.018 0.000 2.151 174 L HA -0.314 4.025 4.340 -0.002 0.000 0.219 174 L C 1.548 178.391 176.870 -0.045 0.000 1.083 174 L CA 1.720 56.547 54.840 -0.023 0.000 0.782 174 L CB -1.585 40.460 42.059 -0.022 0.000 0.891 174 L HN 0.154 nan 8.230 nan 0.000 0.439 175 E N -1.327 118.836 120.200 -0.062 0.000 3.132 175 E HA -0.253 4.096 4.350 -0.002 0.000 0.362 175 E C -0.046 176.511 176.600 -0.072 0.000 1.473 175 E CA 1.460 57.809 56.400 -0.085 0.000 1.471 175 E CB -0.945 28.678 29.700 -0.127 0.000 1.727 175 E HN 0.501 nan 8.360 nan 0.000 0.509 176 N N 1.938 120.600 118.700 -0.063 0.000 2.402 176 N HA 0.171 4.910 4.740 -0.002 0.000 0.252 176 N C 0.328 175.792 175.510 -0.077 0.000 1.118 176 N CA 0.357 53.358 53.050 -0.083 0.000 0.945 176 N CB 0.602 39.038 38.487 -0.084 0.000 1.147 176 N HN 0.254 nan 8.380 nan 0.000 0.495 177 L N 0.816 121.988 121.223 -0.085 0.000 2.433 177 L HA 0.244 4.583 4.340 -0.002 0.000 0.200 177 L C 1.898 178.708 176.870 -0.100 0.000 1.059 177 L CA 0.190 54.985 54.840 -0.075 0.000 0.835 177 L CB -0.452 41.572 42.059 -0.058 0.000 1.076 177 L HN 0.414 nan 8.230 nan 0.000 0.481 178 A N 0.831 123.583 122.820 -0.113 0.000 2.877 178 A HA 0.064 4.383 4.320 -0.002 0.000 0.167 178 A C 1.557 179.026 177.584 -0.193 0.000 1.210 178 A CA 1.862 53.820 52.037 -0.131 0.000 0.889 178 A CB -0.855 18.070 19.000 -0.125 0.000 0.935 178 A HN 0.413 nan 8.150 nan 0.000 0.544 179 T N -4.643 109.778 114.554 -0.222 0.000 2.121 179 T HA 0.462 4.811 4.350 -0.002 0.000 0.197 179 T C 0.411 174.826 174.700 -0.475 0.000 0.822 179 T CA 0.605 62.505 62.100 -0.333 0.000 1.195 179 T CB 0.206 68.962 68.868 -0.187 0.000 3.009 179 T HN 0.486 nan 8.240 nan 0.000 0.449 180 H N 0.025 119.069 119.070 -0.043 0.000 2.750 180 H HA 0.500 5.055 4.556 -0.002 0.000 0.252 180 H C -0.025 175.284 175.328 -0.032 0.000 1.176 180 H CA -0.532 55.501 56.048 -0.025 0.000 0.987 180 H CB 0.293 30.056 29.762 0.001 0.000 1.810 180 H HN 0.495 nan 8.280 nan 0.000 0.630 181 L N 2.037 123.256 121.223 -0.007 0.000 3.963 181 L HA -0.321 4.018 4.340 -0.002 0.000 0.522 181 L C -0.169 176.687 176.870 -0.024 0.000 1.097 181 L CA 0.389 55.182 54.840 -0.079 0.000 0.727 181 L CB -0.937 41.054 42.059 -0.114 0.000 1.193 181 L HN 0.629 nan 8.230 nan 0.000 0.757 182 A N 2.398 125.210 122.820 -0.014 0.000 1.679 182 A HA -0.198 4.121 4.320 -0.002 0.000 0.221 182 A C 0.601 178.110 177.584 -0.126 0.000 1.286 182 A CA 1.118 53.133 52.037 -0.036 0.000 0.693 182 A CB -0.773 18.242 19.000 0.025 0.000 1.179 182 A HN 0.867 nan 8.150 nan 0.000 0.226 183 D N 0.668 120.959 120.400 -0.182 0.000 2.212 183 D HA 0.138 4.777 4.640 -0.002 0.000 0.311 183 D C -0.567 175.583 176.300 -0.249 0.000 1.091 183 D CA 1.230 55.062 54.000 -0.280 0.000 0.910 183 D CB -0.282 40.227 40.800 -0.485 0.000 1.707 183 D HN 0.561 nan 8.370 nan 0.000 0.522 184 P HA 0.232 nan 4.420 nan 0.000 0.282 184 P C 0.368 177.669 177.300 0.003 0.000 1.327 184 P CA 0.025 63.030 63.100 -0.158 0.000 0.949 184 P CB 1.179 32.815 31.700 -0.108 0.000 1.445 185 W N -0.288 120.913 121.300 -0.165 0.000 0.912 185 W HA -0.380 4.279 4.660 -0.002 0.000 0.229 185 W C 1.131 177.597 176.519 -0.088 0.000 1.164 185 W CA 1.237 58.547 57.345 -0.059 0.000 1.347 185 W CB -1.486 27.994 29.460 0.033 0.000 1.635 185 W HN 0.204 nan 8.180 nan 0.000 0.444 186 H N -2.300 116.973 119.070 0.339 0.000 2.413 186 H HA -0.091 4.464 4.556 -0.002 0.000 0.117 186 H C -0.074 175.317 175.328 0.106 0.000 0.650 186 H CA 0.301 56.452 56.048 0.172 0.000 0.623 186 H CB -1.053 28.791 29.762 0.135 0.000 0.410 186 H HN 0.223 nan 8.280 nan 0.000 0.346 187 N N 1.311 120.133 118.700 0.204 0.000 2.814 187 N HA -0.146 4.593 4.740 -0.002 0.000 0.247 187 N C -1.386 174.155 175.510 0.051 0.000 1.089 187 N CA 1.475 54.579 53.050 0.090 0.000 0.682 187 N CB -1.344 37.189 38.487 0.077 0.000 0.970 187 N HN 0.690 nan 8.380 nan 0.000 0.554 188 N N -0.544 118.172 118.700 0.027 0.000 4.221 188 N HA -0.136 4.603 4.740 -0.002 0.000 0.324 188 N C 0.685 176.290 175.510 0.158 0.000 2.209 188 N CA 0.662 53.725 53.050 0.023 0.000 2.828 188 N CB -0.520 37.964 38.487 -0.005 0.000 0.337 188 N HN 0.756 nan 8.380 nan 0.000 0.619 189 I N -2.842 117.835 120.570 0.179 0.000 5.761 189 I HA -0.228 3.941 4.170 -0.002 0.000 0.135 189 I C 0.132 176.247 176.117 -0.003 0.000 1.816 189 I CA 1.691 63.022 61.300 0.052 0.000 2.044 189 I CB -1.468 36.456 38.000 -0.127 0.000 3.387 189 I HN 0.740 nan 8.210 nan 0.000 0.171 190 G N 0.794 109.601 108.800 0.011 0.000 2.638 190 G HA2 0.616 4.575 3.960 -0.002 0.000 0.302 190 G HA3 0.616 4.575 3.960 -0.002 0.000 0.302 190 G C -0.794 174.104 174.900 -0.003 0.000 1.365 190 G CA 0.460 45.579 45.100 0.032 0.000 0.987 190 G HN 0.545 nan 8.290 nan 0.000 0.495 191 D N 0.000 120.379 120.400 -0.034 0.000 6.856 191 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 191 D CA 0.000 53.977 54.000 -0.039 0.000 0.868 191 D CB 0.000 40.775 40.800 -0.042 0.000 0.688 191 D HN 0.000 nan 8.370 nan 0.000 0.683