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 2h0g_1_B DATA FIRST_RESID 2 DATA SEQUENCE ELPAPVKAIE KQGITIIKTF DAPGGMKGYL GKYQDMGVTI YLTPDGKHAI DATA SEQUENCE SGYMYNEKGE NLSNTLIEKE IYAPAGREMW QRMEQSHWLL DGKKDAPVIV DATA SEQUENCE YVFADPFCPY CKQFWQQARP WVDSGKVQLR TLLVGVIKPE SPATAAAILA DATA SEQUENCE SKDPAKTWQQ YEASGGKLKL NVPANVSTEQ MKVLSDNEKL MDDLGANVMP DATA SEQUENCE AIYYMSKENT LQQAVGLPDQ KTLNIIMGN 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.603 176.600 0.004 0.000 1.382 2 E CA 0.000 56.401 56.400 0.001 0.000 0.976 2 E CB 0.000 29.706 29.700 0.010 0.000 0.812 3 L N 1.181 122.394 121.223 -0.017 0.000 2.375 3 L HA 0.664 5.003 4.340 -0.000 0.000 0.268 3 L C -1.923 174.908 176.870 -0.064 0.000 1.058 3 L CA -2.390 52.424 54.840 -0.044 0.000 0.803 3 L CB 0.749 42.747 42.059 -0.103 0.000 1.212 3 L HN -0.053 nan 8.230 nan 0.000 0.451 4 P HA 0.075 nan 4.420 nan 0.000 0.271 4 P C 0.124 177.356 177.300 -0.114 0.000 1.216 4 P CA -0.058 62.991 63.100 -0.084 0.000 0.771 4 P CB 1.088 32.737 31.700 -0.085 0.000 0.864 5 A N 7.345 130.110 122.820 -0.091 0.000 1.915 5 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 5 A C -0.271 177.247 177.584 -0.109 0.000 1.198 5 A CA 1.992 53.974 52.037 -0.092 0.000 0.647 5 A CB -2.410 16.540 19.000 -0.084 0.000 0.825 5 A HN 0.530 nan 8.150 nan 0.000 0.456 6 P HA -0.054 nan 4.420 nan 0.000 0.219 6 P C 1.516 178.732 177.300 -0.140 0.000 1.150 6 P CA 1.339 64.368 63.100 -0.119 0.000 0.814 6 P CB -0.202 31.430 31.700 -0.113 0.000 0.787 7 V N 0.715 120.502 119.914 -0.210 0.000 2.453 7 V HA -0.146 3.974 4.120 -0.000 0.000 0.247 7 V C 2.733 178.695 176.094 -0.219 0.000 1.048 7 V CA 1.576 63.689 62.300 -0.312 0.000 1.049 7 V CB -1.045 30.404 31.823 -0.623 0.000 0.672 7 V HN 0.102 nan 8.190 nan 0.000 0.457 8 K N 0.134 120.433 120.400 -0.167 0.000 2.097 8 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 8 K C 2.258 178.810 176.600 -0.080 0.000 1.049 8 K CA 1.429 57.650 56.287 -0.109 0.000 0.933 8 K CB -0.305 32.144 32.500 -0.085 0.000 0.717 8 K HN 0.466 nan 8.250 nan 0.000 0.442 9 A N 1.081 123.854 122.820 -0.079 0.000 1.972 9 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 9 A C 1.944 179.499 177.584 -0.049 0.000 1.169 9 A CA 1.227 53.231 52.037 -0.056 0.000 0.635 9 A CB -0.453 18.515 19.000 -0.054 0.000 0.810 9 A HN 0.246 nan 8.150 nan 0.000 0.446 10 I N -1.112 119.419 120.570 -0.066 0.000 2.617 10 I HA -0.152 4.018 4.170 -0.000 0.000 0.256 10 I C 2.401 178.495 176.117 -0.037 0.000 1.167 10 I CA 0.992 62.258 61.300 -0.056 0.000 1.469 10 I CB -0.342 37.613 38.000 -0.076 0.000 1.098 10 I HN 0.426 nan 8.210 nan 0.000 0.436 11 E N 1.372 121.544 120.200 -0.047 0.000 2.077 11 E HA -0.241 4.109 4.350 -0.000 0.000 0.193 11 E C 1.866 178.467 176.600 0.001 0.000 0.989 11 E CA 1.205 57.591 56.400 -0.023 0.000 0.800 11 E CB 0.142 29.817 29.700 -0.040 0.000 0.746 11 E HN 0.233 nan 8.360 nan 0.000 0.452 12 K N 0.324 120.719 120.400 -0.008 0.000 2.442 12 K HA -0.077 4.243 4.320 -0.000 0.000 0.198 12 K C 1.346 177.959 176.600 0.022 0.000 1.044 12 K CA 0.614 56.903 56.287 0.004 0.000 0.948 12 K CB 0.227 32.724 32.500 -0.006 0.000 0.762 12 K HN 0.024 nan 8.250 nan 0.000 0.472 13 Q N -0.520 119.296 119.800 0.026 0.000 2.282 13 Q HA 0.148 4.488 4.340 -0.000 0.000 0.205 13 Q C 0.469 176.545 176.000 0.127 0.000 0.915 13 Q CA 0.607 56.438 55.803 0.047 0.000 0.949 13 Q CB 0.770 29.511 28.738 0.005 0.000 1.035 13 Q HN 0.412 nan 8.270 nan 0.000 0.484 14 G N 1.021 109.895 108.800 0.124 0.000 2.140 14 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.211 14 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.211 14 G C -0.001 175.035 174.900 0.226 0.000 1.013 14 G CA -0.286 44.921 45.100 0.178 0.000 0.705 14 G HN 0.332 nan 8.290 nan 0.000 0.508 15 I N 0.906 121.563 120.570 0.145 0.000 2.412 15 I HA 0.481 4.651 4.170 -0.000 0.000 0.296 15 I C 0.132 176.285 176.117 0.060 0.000 0.987 15 I CA -0.682 60.693 61.300 0.125 0.000 1.180 15 I CB 2.112 40.160 38.000 0.079 0.000 1.340 15 I HN 0.023 nan 8.210 nan 0.000 0.455 16 T N 6.495 121.080 114.554 0.052 0.000 2.770 16 T HA 0.477 4.826 4.350 -0.000 0.000 0.283 16 T C -0.156 174.563 174.700 0.032 0.000 0.988 16 T CA -0.383 61.735 62.100 0.029 0.000 0.957 16 T CB 0.938 69.816 68.868 0.017 0.000 0.930 16 T HN 0.133 nan 8.240 nan 0.000 0.443 17 I N 3.629 124.219 120.570 0.034 0.000 2.496 17 I HA 0.203 4.373 4.170 -0.000 0.000 0.285 17 I C 1.204 177.348 176.117 0.045 0.000 1.080 17 I CA 0.247 61.581 61.300 0.057 0.000 1.404 17 I CB 0.621 38.673 38.000 0.086 0.000 1.403 17 I HN 0.712 nan 8.210 nan 0.000 0.539 18 I N 5.400 125.996 120.570 0.044 0.000 2.810 18 I HA 0.093 4.263 4.170 -0.000 0.000 0.262 18 I C 0.406 176.539 176.117 0.026 0.000 1.131 18 I CA 0.331 61.643 61.300 0.020 0.000 1.453 18 I CB -0.024 37.972 38.000 -0.007 0.000 1.161 18 I HN 0.652 nan 8.210 nan 0.000 0.444 19 K N -0.284 120.145 120.400 0.048 0.000 2.809 19 K HA 0.308 4.628 4.320 -0.000 0.000 0.293 19 K C -0.731 175.886 176.600 0.029 0.000 1.061 19 K CA -0.884 55.423 56.287 0.033 0.000 0.837 19 K CB 0.777 33.287 32.500 0.016 0.000 1.524 19 K HN -0.070 nan 8.250 nan 0.000 0.370 20 T N -1.176 113.336 114.554 -0.071 0.000 2.944 20 T HA 0.814 5.164 4.350 -0.000 0.000 0.284 20 T C -0.351 174.318 174.700 -0.052 0.000 1.010 20 T CA -0.663 61.273 62.100 -0.273 0.000 1.025 20 T CB 0.384 68.955 68.868 -0.494 0.000 1.079 20 T HN 0.702 nan 8.240 nan 0.000 0.516 21 F N -1.605 118.190 119.950 -0.259 0.000 2.668 21 F HA 0.646 5.173 4.527 -0.000 0.000 0.309 21 F C -1.295 174.433 175.800 -0.120 0.000 1.117 21 F CA -1.403 56.506 58.000 -0.151 0.000 0.951 21 F CB 0.792 39.726 39.000 -0.110 0.000 1.323 21 F HN 0.338 nan 8.300 nan 0.000 0.451 22 D N 2.029 122.467 120.400 0.063 0.000 2.351 22 D HA 0.521 5.161 4.640 -0.000 0.000 0.251 22 D C -0.208 176.154 176.300 0.103 0.000 1.137 22 D CA 0.455 54.456 54.000 0.002 0.000 0.879 22 D CB 1.726 42.548 40.800 0.038 0.000 1.181 22 D HN 0.907 nan 8.370 nan 0.000 0.448 23 A N 3.535 126.364 122.820 0.014 0.000 2.346 23 A HA 0.757 5.077 4.320 -0.000 0.000 0.313 23 A C -2.403 175.231 177.584 0.083 0.000 1.140 23 A CA -1.247 50.875 52.037 0.141 0.000 0.826 23 A CB 0.729 19.849 19.000 0.199 0.000 1.332 23 A HN 0.307 nan 8.150 nan 0.000 0.457 24 P HA 0.412 nan 4.420 nan 0.000 0.274 24 P C 0.651 177.960 177.300 0.015 0.000 1.256 24 P CA 1.132 64.252 63.100 0.032 0.000 0.795 24 P CB 0.444 32.155 31.700 0.018 0.000 1.038 25 G N 0.417 109.223 108.800 0.009 0.000 2.395 25 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.300 25 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.300 25 G C 0.907 175.812 174.900 0.009 0.000 0.998 25 G CA 0.862 45.965 45.100 0.005 0.000 1.046 25 G HN 1.059 nan 8.290 nan 0.000 0.513 26 G N -1.841 106.965 108.800 0.010 0.000 2.155 26 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.257 26 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.257 26 G C 0.436 175.344 174.900 0.015 0.000 0.983 26 G CA 1.112 46.218 45.100 0.009 0.000 0.676 26 G HN 1.012 nan 8.290 nan 0.000 0.528 27 M N -0.547 119.066 119.600 0.022 0.000 2.409 27 M HA 0.501 4.981 4.480 -0.000 0.000 0.329 27 M C 0.348 176.646 176.300 -0.004 0.000 1.180 27 M CA -0.496 54.829 55.300 0.042 0.000 1.053 27 M CB 1.730 34.385 32.600 0.091 0.000 1.586 27 M HN 0.079 nan 8.290 nan 0.000 0.461 28 K N 0.698 121.082 120.400 -0.027 0.000 2.274 28 K HA 0.559 4.879 4.320 -0.000 0.000 0.262 28 K C -0.498 175.895 176.600 -0.345 0.000 0.961 28 K CA -0.366 55.806 56.287 -0.192 0.000 0.833 28 K CB 1.486 33.906 32.500 -0.134 0.000 1.102 28 K HN 0.863 nan 8.250 nan 0.000 0.436 29 G N 2.503 110.787 108.800 -0.860 0.000 2.389 29 G HA2 0.391 4.351 3.960 -0.000 0.000 0.317 29 G HA3 0.391 4.351 3.960 -0.000 0.000 0.317 29 G C -1.507 172.585 174.900 -1.346 0.000 1.137 29 G CA -0.333 43.860 45.100 -1.511 0.000 0.870 29 G HN 0.498 nan 8.290 nan 0.000 0.496 30 Y N 0.473 120.415 120.300 -0.596 0.000 2.338 30 Y HA 0.387 4.936 4.550 -0.001 0.000 0.333 30 Y C -0.129 175.847 175.900 0.126 0.000 0.968 30 Y CA -0.882 57.130 58.100 -0.147 0.000 1.123 30 Y CB 2.190 40.564 38.460 -0.143 0.000 1.165 30 Y HN 0.486 nan 8.280 nan 0.000 0.452 31 L N 3.278 124.708 121.223 0.345 0.000 2.334 31 L HA 0.938 5.277 4.340 -0.000 0.000 0.277 31 L C 0.126 177.045 176.870 0.081 0.000 1.075 31 L CA 0.323 55.260 54.840 0.163 0.000 0.804 31 L CB 0.841 42.909 42.059 0.016 0.000 1.174 31 L HN 0.741 nan 8.230 nan 0.000 0.438 32 G N 3.506 112.323 108.800 0.030 0.000 2.706 32 G HA2 0.528 4.488 3.960 -0.000 0.000 0.307 32 G HA3 0.528 4.488 3.960 -0.000 0.000 0.307 32 G C -1.671 173.240 174.900 0.018 0.000 1.307 32 G CA -0.739 44.377 45.100 0.028 0.000 0.790 32 G HN 0.509 nan 8.290 nan 0.000 0.503 33 K N -0.847 119.578 120.400 0.043 0.000 2.502 33 K HA 0.473 4.793 4.320 -0.000 0.000 0.257 33 K C -2.200 174.478 176.600 0.129 0.000 0.938 33 K CA -0.775 55.551 56.287 0.065 0.000 0.819 33 K CB 3.009 35.524 32.500 0.024 0.000 1.333 33 K HN 0.528 nan 8.250 nan 0.000 0.434 34 Y N 2.675 122.985 120.300 0.016 0.000 2.402 34 Y HA 0.109 4.659 4.550 -0.001 0.000 0.325 34 Y C -0.688 175.231 175.900 0.031 0.000 1.009 34 Y CA -0.201 57.912 58.100 0.020 0.000 1.278 34 Y CB 0.806 39.280 38.460 0.023 0.000 1.105 34 Y HN 0.697 nan 8.280 nan 0.000 0.476 35 Q N 4.744 124.335 119.800 -0.347 0.000 2.470 35 Q HA -0.284 4.056 4.340 -0.000 0.000 0.294 35 Q C -0.167 175.792 176.000 -0.067 0.000 1.356 35 Q CA 1.333 56.977 55.803 -0.264 0.000 0.805 35 Q CB -0.995 27.518 28.738 -0.375 0.000 1.157 35 Q HN 1.047 nan 8.270 nan 0.000 0.431 36 D N -1.892 118.496 120.400 -0.019 0.000 2.946 36 D HA -0.193 4.447 4.640 -0.000 0.000 0.202 36 D C -0.366 175.998 176.300 0.106 0.000 1.068 36 D CA 1.827 55.850 54.000 0.038 0.000 1.011 36 D CB -0.426 40.396 40.800 0.037 0.000 1.105 36 D HN 0.506 nan 8.370 nan 0.000 0.425 37 M N 0.412 120.088 119.600 0.126 0.000 2.180 37 M HA 0.440 4.920 4.480 -0.000 0.000 0.350 37 M C 1.069 177.463 176.300 0.156 0.000 1.125 37 M CA -0.350 55.067 55.300 0.195 0.000 1.031 37 M CB 1.869 34.600 32.600 0.217 0.000 1.623 37 M HN 0.036 nan 8.290 nan 0.000 0.451 38 G N 2.578 111.446 108.800 0.114 0.000 2.380 38 G HA2 0.406 4.366 3.960 -0.000 0.000 0.242 38 G HA3 0.406 4.366 3.960 -0.000 0.000 0.242 38 G C -0.292 174.636 174.900 0.047 0.000 1.298 38 G CA -0.389 44.721 45.100 0.015 0.000 0.878 38 G HN 0.685 nan 8.290 nan 0.000 0.542 39 V N 0.031 119.948 119.914 0.005 0.000 2.914 39 V HA 0.948 5.068 4.120 -0.000 0.000 0.314 39 V C -0.057 175.996 176.094 -0.068 0.000 1.084 39 V CA -0.653 61.621 62.300 -0.043 0.000 0.963 39 V CB 1.894 33.702 31.823 -0.024 0.000 1.025 39 V HN 1.019 nan 8.190 nan 0.000 0.432 40 T N 1.073 115.553 114.554 -0.125 0.000 2.824 40 T HA 0.815 5.164 4.350 -0.000 0.000 0.282 40 T C -0.639 173.942 174.700 -0.198 0.000 0.993 40 T CA -0.393 61.638 62.100 -0.114 0.000 0.967 40 T CB 1.266 70.106 68.868 -0.047 0.000 0.960 40 T HN 0.728 nan 8.240 nan 0.000 0.441 41 I N 2.717 123.137 120.570 -0.250 0.000 2.474 41 I HA 0.432 4.601 4.170 -0.000 0.000 0.294 41 I C -1.210 174.674 176.117 -0.389 0.000 1.005 41 I CA -1.271 59.911 61.300 -0.196 0.000 1.113 41 I CB 1.822 39.772 38.000 -0.083 0.000 1.289 41 I HN 0.659 nan 8.210 nan 0.000 0.436 42 Y N 5.786 126.123 120.300 0.062 0.000 2.328 42 Y HA 0.440 4.990 4.550 -0.000 0.000 0.333 42 Y C -0.275 175.655 175.900 0.050 0.000 0.958 42 Y CA -0.791 57.335 58.100 0.043 0.000 1.167 42 Y CB 1.757 40.235 38.460 0.030 0.000 1.151 42 Y HN 0.386 nan 8.280 nan 0.000 0.470 43 L N 4.805 126.138 121.223 0.184 0.000 2.331 43 L HA 0.420 4.759 4.340 -0.000 0.000 0.278 43 L C 0.664 177.610 176.870 0.126 0.000 1.106 43 L CA 0.009 54.932 54.840 0.137 0.000 0.824 43 L CB 0.594 42.757 42.059 0.174 0.000 1.142 43 L HN 0.784 nan 8.230 nan 0.000 0.443 44 T N 2.163 116.786 114.554 0.115 0.000 2.701 44 T HA 0.243 4.593 4.350 -0.000 0.000 0.303 44 T C -1.689 173.056 174.700 0.075 0.000 1.030 44 T CA -0.921 61.237 62.100 0.097 0.000 1.010 44 T CB 0.034 68.968 68.868 0.111 0.000 1.007 44 T HN 0.591 nan 8.240 nan 0.000 0.532 45 P HA -0.021 nan 4.420 nan 0.000 0.226 45 P C 0.605 177.932 177.300 0.044 0.000 1.146 45 P CA 0.955 64.080 63.100 0.041 0.000 0.773 45 P CB -0.108 31.609 31.700 0.028 0.000 0.772 46 D N -2.921 117.517 120.400 0.064 0.000 2.380 46 D HA 0.139 4.779 4.640 -0.000 0.000 0.212 46 D C 1.526 177.852 176.300 0.043 0.000 1.021 46 D CA 0.820 54.855 54.000 0.059 0.000 0.884 46 D CB -0.951 39.904 40.800 0.092 0.000 1.001 46 D HN 0.124 nan 8.370 nan 0.000 0.506 47 G N 0.410 109.239 108.800 0.048 0.000 2.157 47 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.248 47 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.248 47 G C 0.981 175.874 174.900 -0.012 0.000 0.979 47 G CA 0.445 45.560 45.100 0.025 0.000 0.650 47 G HN 0.415 nan 8.290 nan 0.000 0.529 48 K N -0.573 119.822 120.400 -0.007 0.000 2.354 48 K HA 0.220 4.539 4.320 -0.000 0.000 0.194 48 K C 0.429 176.802 176.600 -0.379 0.000 1.045 48 K CA 0.461 56.659 56.287 -0.149 0.000 1.026 48 K CB 0.446 32.871 32.500 -0.124 0.000 0.866 48 K HN 0.625 nan 8.250 nan 0.000 0.530 49 H N -0.935 118.131 119.070 -0.006 0.000 2.865 49 H HA 0.579 5.135 4.556 -0.000 0.000 0.372 49 H C -1.231 174.095 175.328 -0.004 0.000 1.173 49 H CA -0.819 55.225 56.048 -0.006 0.000 1.147 49 H CB 2.137 31.900 29.762 0.003 0.000 1.805 49 H HN 0.057 nan 8.280 nan 0.000 0.553 50 A N 1.746 124.629 122.820 0.105 0.000 2.475 50 A HA 0.692 5.012 4.320 -0.000 0.000 0.301 50 A C -1.288 176.340 177.584 0.075 0.000 1.059 50 A CA -0.608 51.464 52.037 0.058 0.000 0.710 50 A CB 1.017 19.992 19.000 -0.040 0.000 1.288 50 A HN 0.603 nan 8.150 nan 0.000 0.408 51 I N 1.339 121.971 120.570 0.104 0.000 2.389 51 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 51 I C 0.306 176.487 176.117 0.107 0.000 0.999 51 I CA -0.457 60.909 61.300 0.110 0.000 1.129 51 I CB 2.110 40.195 38.000 0.142 0.000 1.288 51 I HN 0.525 nan 8.210 nan 0.000 0.444 52 S N 4.566 120.293 115.700 0.045 0.000 2.410 52 S HA 0.834 5.304 4.470 -0.000 0.000 0.304 52 S C 0.009 174.604 174.600 -0.009 0.000 1.095 52 S CA 0.011 58.208 58.200 -0.005 0.000 1.089 52 S CB 0.342 63.515 63.200 -0.044 0.000 0.968 52 S HN 0.965 nan 8.310 nan 0.000 0.480 53 G N 3.693 112.465 108.800 -0.047 0.000 2.392 53 G HA2 0.347 4.307 3.960 -0.000 0.000 0.260 53 G HA3 0.347 4.307 3.960 -0.000 0.000 0.260 53 G C -2.273 172.443 174.900 -0.307 0.000 1.226 53 G CA -0.638 44.378 45.100 -0.141 0.000 0.913 53 G HN 0.537 nan 8.290 nan 0.000 0.483 54 Y N 0.010 120.443 120.300 0.221 0.000 2.364 54 Y HA 0.724 5.274 4.550 -0.000 0.000 0.340 54 Y C 0.522 176.529 175.900 0.178 0.000 0.975 54 Y CA -0.671 57.548 58.100 0.197 0.000 1.089 54 Y CB 2.249 40.817 38.460 0.181 0.000 1.192 54 Y HN 0.567 nan 8.280 nan 0.000 0.454 55 M N 3.996 123.694 119.600 0.163 0.000 2.238 55 M HA 0.503 4.982 4.480 -0.000 0.000 0.350 55 M C -2.005 174.292 176.300 -0.004 0.000 1.138 55 M CA -0.416 54.901 55.300 0.030 0.000 1.040 55 M CB 0.767 33.227 32.600 -0.233 0.000 1.639 55 M HN 0.692 nan 8.290 nan 0.000 0.451 56 Y N 3.112 123.420 120.300 0.013 0.000 2.468 56 Y HA 0.446 4.996 4.550 -0.000 0.000 0.342 56 Y C 0.171 176.070 175.900 -0.002 0.000 1.021 56 Y CA -0.859 57.252 58.100 0.019 0.000 1.079 56 Y CB 1.265 39.736 38.460 0.019 0.000 1.226 56 Y HN 0.751 nan 8.280 nan 0.000 0.460 57 N N -0.183 118.599 118.700 0.136 0.000 2.538 57 N HA 0.174 4.913 4.740 -0.000 0.000 0.292 57 N C 0.299 175.859 175.510 0.083 0.000 1.262 57 N CA -0.566 52.531 53.050 0.078 0.000 0.976 57 N CB 0.414 38.927 38.487 0.045 0.000 1.161 57 N HN 0.674 nan 8.380 nan 0.000 0.598 58 E N -0.318 119.913 120.200 0.050 0.000 2.153 58 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 58 E C 0.617 177.242 176.600 0.041 0.000 0.988 58 E CA 1.036 57.460 56.400 0.039 0.000 0.811 58 E CB -0.113 29.602 29.700 0.024 0.000 0.746 58 E HN 0.552 nan 8.360 nan 0.000 0.466 59 K N -0.356 120.070 120.400 0.044 0.000 2.487 59 K HA 0.054 4.374 4.320 -0.000 0.000 0.192 59 K C 0.972 177.608 176.600 0.059 0.000 1.027 59 K CA 0.459 56.770 56.287 0.041 0.000 1.054 59 K CB 0.550 33.068 32.500 0.031 0.000 0.824 59 K HN 0.238 nan 8.250 nan 0.000 0.510 60 G N 2.161 111.017 108.800 0.093 0.000 2.157 60 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.248 60 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.248 60 G C -0.183 174.837 174.900 0.199 0.000 0.979 60 G CA 0.033 45.223 45.100 0.150 0.000 0.650 60 G HN 0.460 nan 8.290 nan 0.000 0.529 61 E N 0.640 120.906 120.200 0.109 0.000 2.316 61 E HA 0.248 4.598 4.350 -0.000 0.000 0.275 61 E C 0.158 176.695 176.600 -0.106 0.000 1.029 61 E CA -0.670 55.745 56.400 0.025 0.000 0.871 61 E CB 0.227 29.928 29.700 0.002 0.000 1.022 61 E HN 0.163 nan 8.360 nan 0.000 0.418 62 N N 5.850 124.386 118.700 -0.274 0.000 2.605 62 N HA 0.000 4.740 4.740 -0.000 0.000 0.258 62 N C 0.982 176.326 175.510 -0.277 0.000 1.156 62 N CA 0.150 52.814 53.050 -0.643 0.000 1.008 62 N CB 0.094 38.234 38.487 -0.578 0.000 1.354 62 N HN 0.658 nan 8.380 nan 0.000 0.509 63 L N 1.171 122.278 121.223 -0.192 0.000 2.081 63 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 63 L C 2.090 178.944 176.870 -0.025 0.000 1.080 63 L CA 1.025 55.827 54.840 -0.063 0.000 0.754 63 L CB -0.410 41.646 42.059 -0.006 0.000 0.893 63 L HN 0.411 nan 8.230 nan 0.000 0.433 64 S N -0.177 115.532 115.700 0.014 0.000 2.356 64 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 64 S C 1.733 176.357 174.600 0.040 0.000 1.032 64 S CA 1.345 59.593 58.200 0.080 0.000 1.005 64 S CB -0.327 62.988 63.200 0.192 0.000 0.867 64 S HN 0.445 nan 8.310 nan 0.000 0.449 65 N N 1.241 119.970 118.700 0.047 0.000 2.043 65 N HA -0.075 4.665 4.740 -0.000 0.000 0.193 65 N C 1.878 177.392 175.510 0.006 0.000 1.037 65 N CA 1.644 54.722 53.050 0.046 0.000 0.851 65 N CB -1.071 37.419 38.487 0.004 0.000 1.027 65 N HN 0.337 nan 8.380 nan 0.000 0.422 66 T N 1.750 116.286 114.554 -0.029 0.000 2.665 66 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 66 T C 1.971 176.632 174.700 -0.065 0.000 1.035 66 T CA 0.949 63.026 62.100 -0.038 0.000 1.151 66 T CB -0.451 68.391 68.868 -0.043 0.000 0.862 66 T HN 0.115 nan 8.240 nan 0.000 0.438 67 L N 0.790 121.948 121.223 -0.108 0.000 2.017 67 L HA 0.048 4.387 4.340 -0.000 0.000 0.208 67 L C 2.202 178.953 176.870 -0.198 0.000 1.073 67 L CA 1.541 56.261 54.840 -0.199 0.000 0.745 67 L CB -0.579 41.262 42.059 -0.362 0.000 0.894 67 L HN 0.268 nan 8.230 nan 0.000 0.432 68 I N -0.614 119.862 120.570 -0.157 0.000 2.286 68 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 68 I C 2.346 178.368 176.117 -0.159 0.000 1.115 68 I CA 1.365 62.562 61.300 -0.172 0.000 1.392 68 I CB -0.253 37.707 38.000 -0.067 0.000 1.065 68 I HN 0.384 nan 8.210 nan 0.000 0.418 69 E N 0.697 120.897 120.200 -0.001 0.000 2.028 69 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 69 E C 2.176 178.785 176.600 0.016 0.000 0.988 69 E CA 1.210 57.679 56.400 0.115 0.000 0.799 69 E CB -0.074 29.684 29.700 0.096 0.000 0.755 69 E HN 0.365 nan 8.360 nan 0.000 0.447 70 K N 0.780 121.156 120.400 -0.040 0.000 2.057 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.206 70 K C 1.765 178.315 176.600 -0.084 0.000 1.050 70 K CA 1.303 57.557 56.287 -0.054 0.000 0.935 70 K CB 0.172 32.636 32.500 -0.061 0.000 0.715 70 K HN -0.063 nan 8.250 nan 0.000 0.439 71 E N 0.459 120.578 120.200 -0.134 0.000 2.122 71 E HA -0.020 4.329 4.350 -0.000 0.000 0.190 71 E C 2.078 178.574 176.600 -0.173 0.000 0.977 71 E CA 0.930 57.240 56.400 -0.149 0.000 0.820 71 E CB 0.119 29.707 29.700 -0.188 0.000 0.770 71 E HN 0.461 nan 8.360 nan 0.000 0.462 72 I N -1.170 119.235 120.570 -0.276 0.000 2.947 72 I HA -0.074 4.096 4.170 -0.000 0.000 0.263 72 I C 1.861 177.792 176.117 -0.311 0.000 1.130 72 I CA 0.393 61.462 61.300 -0.384 0.000 1.448 72 I CB -0.002 37.593 38.000 -0.675 0.000 1.222 72 I HN 0.003 nan 8.210 nan 0.000 0.453 73 Y N 0.521 120.800 120.300 -0.036 0.000 2.301 73 Y HA 0.171 4.721 4.550 -0.000 0.000 0.295 73 Y C 2.716 178.593 175.900 -0.039 0.000 1.126 73 Y CA 0.454 58.533 58.100 -0.034 0.000 1.154 73 Y CB -0.420 38.018 38.460 -0.037 0.000 1.075 73 Y HN 0.013 nan 8.280 nan 0.000 0.534 74 A N 1.190 124.073 122.820 0.105 0.000 1.869 74 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 74 A C -0.300 177.296 177.584 0.020 0.000 1.203 74 A CA 2.121 54.180 52.037 0.035 0.000 0.638 74 A CB -1.966 17.035 19.000 0.002 0.000 0.831 74 A HN 0.252 nan 8.150 nan 0.000 0.450 75 P HA -0.299 nan 4.420 nan 0.000 0.210 75 P C 1.763 179.074 177.300 0.018 0.000 1.151 75 P CA 2.569 65.672 63.100 0.005 0.000 0.949 75 P CB -0.304 31.391 31.700 -0.008 0.000 0.786 76 A N -0.935 121.900 122.820 0.025 0.000 2.024 76 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 76 A C 2.410 180.016 177.584 0.038 0.000 1.164 76 A CA 2.178 54.232 52.037 0.029 0.000 0.643 76 A CB -1.830 17.191 19.000 0.034 0.000 0.806 76 A HN 0.348 nan 8.150 nan 0.000 0.451 77 G N -0.355 108.469 108.800 0.041 0.000 2.484 77 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.215 77 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.215 77 G C 1.703 176.643 174.900 0.067 0.000 1.219 77 G CA 0.799 45.922 45.100 0.039 0.000 0.791 77 G HN 0.550 nan 8.290 nan 0.000 0.550 78 R N 0.341 120.867 120.500 0.043 0.000 2.139 78 R HA -0.098 4.241 4.340 -0.000 0.000 0.243 78 R C 2.422 178.791 176.300 0.114 0.000 1.145 78 R CA 1.443 57.590 56.100 0.078 0.000 0.976 78 R CB -0.235 30.089 30.300 0.040 0.000 0.866 78 R HN 0.469 nan 8.270 nan 0.000 0.449 79 E N 0.981 121.221 120.200 0.066 0.000 2.005 79 E HA -0.188 4.162 4.350 -0.000 0.000 0.198 79 E C 1.886 178.505 176.600 0.031 0.000 1.010 79 E CA 1.562 57.986 56.400 0.040 0.000 0.825 79 E CB -0.110 29.601 29.700 0.019 0.000 0.769 79 E HN -0.002 nan 8.360 nan 0.000 0.456 80 M N -0.180 119.435 119.600 0.026 0.000 2.082 80 M HA -0.180 4.300 4.480 -0.000 0.000 0.258 80 M C 2.280 178.557 176.300 -0.038 0.000 1.069 80 M CA 1.436 56.721 55.300 -0.024 0.000 1.102 80 M CB -1.729 30.851 32.600 -0.034 0.000 1.336 80 M HN 0.468 nan 8.290 nan 0.000 0.404 81 W N 1.117 122.334 121.300 -0.138 0.000 2.387 81 W HA -0.263 4.397 4.660 -0.001 0.000 0.272 81 W C 1.947 178.364 176.519 -0.170 0.000 1.224 81 W CA 1.837 59.089 57.345 -0.154 0.000 1.210 81 W CB -0.190 29.238 29.460 -0.054 0.000 1.125 81 W HN 0.391 nan 8.180 nan 0.000 0.572 82 Q N 0.450 120.248 119.800 -0.003 0.000 2.339 82 Q HA -0.044 4.296 4.340 -0.000 0.000 0.205 82 Q C 2.114 178.032 176.000 -0.137 0.000 0.925 82 Q CA 0.997 56.768 55.803 -0.053 0.000 0.898 82 Q CB -0.330 28.431 28.738 0.038 0.000 1.013 82 Q HN -0.097 nan 8.270 nan 0.000 0.504 83 R N -0.095 120.314 120.500 -0.153 0.000 2.066 83 R HA 0.024 4.363 4.340 -0.000 0.000 0.232 83 R C 2.059 178.209 176.300 -0.251 0.000 1.131 83 R CA 1.569 57.575 56.100 -0.157 0.000 0.955 83 R CB -0.639 29.586 30.300 -0.125 0.000 0.851 83 R HN 0.429 nan 8.270 nan 0.000 0.432 84 M N 0.609 119.938 119.600 -0.453 0.000 2.374 84 M HA -0.076 4.404 4.480 -0.000 0.000 0.264 84 M C 1.915 177.765 176.300 -0.750 0.000 1.067 84 M CA 1.068 55.937 55.300 -0.720 0.000 1.103 84 M CB -0.130 31.757 32.600 -1.188 0.000 1.402 84 M HN 0.023 nan 8.290 nan 0.000 0.444 85 E N 0.713 120.571 120.200 -0.570 0.000 2.285 85 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 85 E C 1.507 178.210 176.600 0.172 0.000 0.997 85 E CA 1.033 57.349 56.400 -0.140 0.000 0.845 85 E CB 0.149 29.778 29.700 -0.119 0.000 0.782 85 E HN 0.587 nan 8.360 nan 0.000 0.491 86 Q N -0.292 119.500 119.800 -0.013 0.000 2.402 86 Q HA 0.108 4.448 4.340 -0.000 0.000 0.206 86 Q C 0.358 176.290 176.000 -0.114 0.000 0.919 86 Q CA -0.068 55.714 55.803 -0.035 0.000 0.923 86 Q CB 0.639 29.332 28.738 -0.075 0.000 1.048 86 Q HN -0.055 nan 8.270 nan 0.000 0.515 87 S N 0.319 115.979 115.700 -0.068 0.000 2.601 87 S HA 0.131 4.601 4.470 -0.000 0.000 0.271 87 S C -0.456 174.074 174.600 -0.117 0.000 1.305 87 S CA -0.567 57.553 58.200 -0.133 0.000 1.022 87 S CB 0.451 63.608 63.200 -0.071 0.000 0.940 87 S HN 0.258 nan 8.310 nan 0.000 0.525 88 H N 3.578 122.604 119.070 -0.074 0.000 3.291 88 H HA 0.042 4.598 4.556 -0.000 0.000 0.256 88 H C 0.002 175.241 175.328 -0.147 0.000 1.315 88 H CA 0.104 56.029 56.048 -0.206 0.000 1.521 88 H CB -0.515 29.147 29.762 -0.168 0.000 1.621 88 H HN 0.509 nan 8.280 nan 0.000 0.498 89 W N 3.090 124.401 121.300 0.019 0.000 2.497 89 W HA 0.538 5.197 4.660 -0.001 0.000 0.359 89 W C -1.093 175.415 176.519 -0.018 0.000 1.131 89 W CA -1.168 56.165 57.345 -0.020 0.000 1.280 89 W CB 0.661 30.141 29.460 0.033 0.000 1.319 89 W HN 0.106 nan 8.180 nan 0.000 0.626 90 L N 2.976 124.354 121.223 0.259 0.000 2.295 90 L HA 0.349 4.689 4.340 -0.000 0.000 0.285 90 L C -0.001 177.108 176.870 0.399 0.000 1.035 90 L CA -1.184 53.764 54.840 0.181 0.000 0.806 90 L CB 1.314 43.410 42.059 0.061 0.000 1.214 90 L HN 0.297 nan 8.230 nan 0.000 0.426 91 L N 2.750 124.198 121.223 0.375 0.000 2.395 91 L HA 0.359 4.698 4.340 -0.000 0.000 0.269 91 L C -0.442 176.584 176.870 0.260 0.000 1.133 91 L CA 0.530 55.605 54.840 0.392 0.000 0.812 91 L CB 0.879 43.163 42.059 0.374 0.000 1.125 91 L HN 0.550 nan 8.230 nan 0.000 0.452 92 D N 3.608 124.127 120.400 0.198 0.000 2.364 92 D HA 0.602 5.242 4.640 -0.000 0.000 0.251 92 D C -0.296 176.060 176.300 0.093 0.000 1.282 92 D CA 0.792 54.899 54.000 0.178 0.000 0.927 92 D CB 0.551 41.486 40.800 0.224 0.000 1.267 92 D HN 0.988 nan 8.370 nan 0.000 0.531 93 G N 2.139 110.992 108.800 0.089 0.000 2.343 93 G HA2 -0.006 3.953 3.960 -0.000 0.000 0.562 93 G HA3 -0.006 3.953 3.960 -0.000 0.000 0.562 93 G C -1.026 173.910 174.900 0.061 0.000 1.269 93 G CA -1.119 44.012 45.100 0.052 0.000 1.011 93 G HN 0.249 nan 8.290 nan 0.000 0.498 94 K N 0.226 120.653 120.400 0.045 0.000 2.355 94 K HA 0.197 4.516 4.320 -0.000 0.000 0.270 94 K C 1.156 177.791 176.600 0.058 0.000 1.003 94 K CA -0.176 56.141 56.287 0.050 0.000 0.957 94 K CB 1.254 33.777 32.500 0.037 0.000 0.939 94 K HN 0.630 nan 8.250 nan 0.000 0.482 95 K N 1.773 122.217 120.400 0.074 0.000 2.444 95 K HA -0.054 4.266 4.320 -0.000 0.000 0.193 95 K C 0.127 176.769 176.600 0.070 0.000 1.024 95 K CA 0.500 56.842 56.287 0.091 0.000 1.077 95 K CB 0.392 32.975 32.500 0.138 0.000 0.833 95 K HN 0.498 nan 8.250 nan 0.000 0.517 96 D N -0.373 120.060 120.400 0.054 0.000 2.424 96 D HA 0.042 4.682 4.640 -0.000 0.000 0.220 96 D C -0.112 176.213 176.300 0.040 0.000 1.150 96 D CA -0.326 53.703 54.000 0.048 0.000 0.831 96 D CB 0.214 41.040 40.800 0.044 0.000 0.981 96 D HN 0.031 nan 8.370 nan 0.000 0.500 97 A N 2.619 125.460 122.820 0.035 0.000 2.454 97 A HA 0.318 4.638 4.320 -0.000 0.000 0.260 97 A C -0.898 176.706 177.584 0.034 0.000 1.106 97 A CA -0.905 51.152 52.037 0.032 0.000 0.780 97 A CB 0.622 19.638 19.000 0.026 0.000 1.044 97 A HN 0.026 nan 8.150 nan 0.000 0.498 98 P HA -0.091 nan 4.420 nan 0.000 0.216 98 P C 0.360 177.688 177.300 0.047 0.000 1.150 98 P CA 1.064 64.189 63.100 0.043 0.000 0.837 98 P CB -0.111 31.613 31.700 0.040 0.000 0.786 99 V N 2.148 122.086 119.914 0.040 0.000 2.432 99 V HA 0.176 4.295 4.120 -0.000 0.000 0.271 99 V C 0.729 176.848 176.094 0.042 0.000 1.046 99 V CA -0.309 62.015 62.300 0.040 0.000 0.945 99 V CB 0.724 32.552 31.823 0.008 0.000 0.992 99 V HN -0.081 nan 8.190 nan 0.000 0.471 100 I N 5.429 126.070 120.570 0.117 0.000 2.377 100 I HA 0.610 4.779 4.170 -0.000 0.000 0.293 100 I C -0.591 175.652 176.117 0.209 0.000 0.987 100 I CA -0.657 60.694 61.300 0.086 0.000 1.185 100 I CB 1.932 40.044 38.000 0.187 0.000 1.341 100 I HN 0.278 nan 8.210 nan 0.000 0.455 101 V N 6.179 126.045 119.914 -0.079 0.000 2.760 101 V HA 0.416 4.535 4.120 -0.000 0.000 0.309 101 V C -1.232 174.706 176.094 -0.261 0.000 1.077 101 V CA -0.772 61.566 62.300 0.063 0.000 0.910 101 V CB 2.152 34.048 31.823 0.121 0.000 1.008 101 V HN 0.423 nan 8.190 nan 0.000 0.424 102 Y N 2.852 123.190 120.300 0.062 0.000 2.377 102 Y HA 0.756 5.306 4.550 -0.000 0.000 0.339 102 Y C 0.076 176.066 175.900 0.150 0.000 1.011 102 Y CA -0.861 57.211 58.100 -0.047 0.000 1.093 102 Y CB 2.239 40.553 38.460 -0.243 0.000 1.201 102 Y HN 0.539 nan 8.280 nan 0.000 0.455 103 V N 0.414 120.458 119.914 0.217 0.000 2.841 103 V HA 0.632 4.752 4.120 -0.000 0.000 0.310 103 V C -1.455 174.694 176.094 0.092 0.000 1.090 103 V CA -1.204 61.264 62.300 0.279 0.000 0.930 103 V CB 1.596 33.663 31.823 0.406 0.000 1.014 103 V HN 0.523 nan 8.190 nan 0.000 0.425 104 F N 3.610 123.709 119.950 0.249 0.000 2.410 104 F HA 0.903 5.430 4.527 -0.000 0.000 0.349 104 F C 0.723 176.636 175.800 0.189 0.000 1.117 104 F CA 0.426 58.535 58.000 0.182 0.000 1.104 104 F CB 1.726 40.832 39.000 0.176 0.000 1.122 104 F HN 1.028 nan 8.300 nan 0.000 0.483 105 A N 2.605 125.581 122.820 0.260 0.000 2.527 105 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 105 A C -1.721 175.980 177.584 0.195 0.000 1.117 105 A CA -0.613 51.602 52.037 0.296 0.000 0.723 105 A CB 1.914 21.191 19.000 0.461 0.000 1.313 105 A HN 0.606 nan 8.150 nan 0.000 0.411 106 D N 0.443 121.007 120.400 0.273 0.000 2.738 106 D HA 0.458 5.098 4.640 -0.000 0.000 0.237 106 D C -2.125 174.338 176.300 0.272 0.000 1.123 106 D CA -1.589 52.536 54.000 0.209 0.000 0.856 106 D CB 2.492 43.416 40.800 0.208 0.000 1.552 106 D HN 0.046 nan 8.370 nan 0.000 0.480 107 P HA -0.115 nan 4.420 nan 0.000 0.218 107 P C 0.245 177.424 177.300 -0.202 0.000 1.152 107 P CA 1.339 64.375 63.100 -0.106 0.000 0.857 107 P CB -0.007 31.430 31.700 -0.438 0.000 0.787 108 F N -1.931 118.158 119.950 0.232 0.000 2.848 108 F HA 0.290 4.817 4.527 -0.000 0.000 0.321 108 F C 0.310 176.188 175.800 0.131 0.000 1.281 108 F CA -0.634 57.468 58.000 0.170 0.000 1.209 108 F CB 0.097 39.168 39.000 0.117 0.000 1.152 108 F HN -0.104 nan 8.300 nan 0.000 0.521 109 C N 2.580 122.029 119.300 0.249 0.000 2.335 109 C HA 0.426 4.885 4.460 -0.000 0.000 0.318 109 C C -1.174 173.909 174.990 0.155 0.000 1.150 109 C CA -2.231 56.908 59.018 0.200 0.000 1.466 109 C CB 0.236 28.121 27.740 0.242 0.000 2.024 109 C HN 0.338 nan 8.230 nan 0.000 0.429 110 P HA -0.144 nan 4.420 nan 0.000 0.216 110 P C 0.804 178.186 177.300 0.137 0.000 1.153 110 P CA 1.650 64.759 63.100 0.015 0.000 0.858 110 P CB -0.050 31.564 31.700 -0.143 0.000 0.789 111 Y N -1.587 118.796 120.300 0.138 0.000 2.439 111 Y HA -0.097 4.453 4.550 -0.000 0.000 0.292 111 Y C 2.514 178.550 175.900 0.227 0.000 1.130 111 Y CA -0.537 57.656 58.100 0.156 0.000 1.254 111 Y CB -1.538 36.995 38.460 0.121 0.000 1.000 111 Y HN 0.036 nan 8.280 nan 0.000 0.554 112 C N 0.013 119.548 119.300 0.392 0.000 2.446 112 C HA -0.169 4.291 4.460 -0.000 0.000 0.277 112 C C 2.632 177.858 174.990 0.394 0.000 1.275 112 C CA 1.028 60.298 59.018 0.421 0.000 1.727 112 C CB -0.722 27.258 27.740 0.400 0.000 2.010 112 C HN 0.497 nan 8.230 nan 0.000 0.486 113 K N 0.279 120.829 120.400 0.250 0.000 2.057 113 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 113 K C 2.118 178.898 176.600 0.299 0.000 1.050 113 K CA 1.288 57.665 56.287 0.150 0.000 0.935 113 K CB -0.272 32.222 32.500 -0.011 0.000 0.715 113 K HN 0.605 nan 8.250 nan 0.000 0.439 114 Q N -0.215 119.769 119.800 0.305 0.000 2.167 114 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 114 Q C 1.931 178.115 176.000 0.306 0.000 0.970 114 Q CA 1.156 57.135 55.803 0.295 0.000 0.855 114 Q CB -0.100 28.822 28.738 0.306 0.000 0.911 114 Q HN 0.276 nan 8.270 nan 0.000 0.438 115 F N -0.259 119.817 119.950 0.210 0.000 2.206 115 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 115 F C 1.797 177.696 175.800 0.164 0.000 1.090 115 F CA 0.898 58.986 58.000 0.146 0.000 1.323 115 F CB -0.476 38.608 39.000 0.140 0.000 1.028 115 F HN 0.152 nan 8.300 nan 0.000 0.492 116 W N 1.633 122.846 121.300 -0.145 0.000 2.342 116 W HA -0.261 4.399 4.660 -0.001 0.000 0.297 116 W C 2.459 178.862 176.519 -0.194 0.000 1.213 116 W CA 2.209 59.412 57.345 -0.238 0.000 1.251 116 W CB -0.546 28.852 29.460 -0.102 0.000 1.136 116 W HN 0.246 nan 8.180 nan 0.000 0.526 117 Q N 0.508 120.326 119.800 0.029 0.000 2.123 117 Q HA -0.207 4.133 4.340 -0.000 0.000 0.199 117 Q C 2.188 178.064 176.000 -0.206 0.000 0.966 117 Q CA 2.237 57.957 55.803 -0.139 0.000 0.845 117 Q CB -0.624 28.229 28.738 0.191 0.000 0.907 117 Q HN 0.505 nan 8.270 nan 0.000 0.439 118 Q N -0.613 119.126 119.800 -0.103 0.000 2.170 118 Q HA -0.098 4.242 4.340 -0.000 0.000 0.203 118 Q C 1.873 177.875 176.000 0.002 0.000 0.976 118 Q CA 1.339 57.136 55.803 -0.011 0.000 0.858 118 Q CB -0.213 28.572 28.738 0.079 0.000 0.907 118 Q HN 0.520 nan 8.270 nan 0.000 0.433 119 A N 0.672 123.342 122.820 -0.251 0.000 2.119 119 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 119 A C 1.736 179.264 177.584 -0.094 0.000 1.152 119 A CA 0.362 52.301 52.037 -0.163 0.000 0.708 119 A CB -0.098 18.610 19.000 -0.488 0.000 0.805 119 A HN 0.097 nan 8.150 nan 0.000 0.460 120 R N 0.215 120.525 120.500 -0.316 0.000 2.134 120 R HA -0.171 4.169 4.340 -0.000 0.000 0.248 120 R C -0.545 175.635 176.300 -0.200 0.000 1.143 120 R CA 2.051 57.955 56.100 -0.327 0.000 0.957 120 R CB -2.417 27.654 30.300 -0.382 0.000 0.867 120 R HN 0.378 nan 8.270 nan 0.000 0.441 121 P HA -0.181 nan 4.420 nan 0.000 0.216 121 P C 1.310 178.374 177.300 -0.394 0.000 1.153 121 P CA 1.201 64.057 63.100 -0.407 0.000 0.858 121 P CB -0.245 31.018 31.700 -0.729 0.000 0.789 122 W N -1.255 119.962 121.300 -0.137 0.000 2.453 122 W HA -0.004 4.655 4.660 -0.000 0.000 0.289 122 W C 1.936 178.387 176.519 -0.113 0.000 1.215 122 W CA 0.605 57.882 57.345 -0.113 0.000 1.297 122 W CB -0.979 28.415 29.460 -0.111 0.000 1.113 122 W HN -0.220 nan 8.180 nan 0.000 0.551 123 V N 0.520 120.480 119.914 0.076 0.000 2.548 123 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 123 V C 1.267 177.343 176.094 -0.030 0.000 1.055 123 V CA 1.767 64.063 62.300 -0.006 0.000 1.065 123 V CB -0.687 31.084 31.823 -0.087 0.000 0.681 123 V HN -0.059 nan 8.190 nan 0.000 0.462 124 D N -0.066 120.294 120.400 -0.068 0.000 2.340 124 D HA 0.013 4.652 4.640 -0.000 0.000 0.220 124 D C 1.873 178.137 176.300 -0.060 0.000 1.039 124 D CA 1.067 55.027 54.000 -0.066 0.000 0.866 124 D CB 0.283 41.027 40.800 -0.093 0.000 0.913 124 D HN 0.618 nan 8.370 nan 0.000 0.523 125 S N -1.585 114.079 115.700 -0.060 0.000 2.629 125 S HA 0.380 4.850 4.470 -0.000 0.000 0.236 125 S C 1.615 176.204 174.600 -0.019 0.000 1.010 125 S CA 0.262 58.427 58.200 -0.058 0.000 0.981 125 S CB 0.683 63.820 63.200 -0.104 0.000 0.919 125 S HN 0.164 nan 8.310 nan 0.000 0.514 126 G N 1.980 110.780 108.800 0.000 0.000 2.162 126 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.260 126 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.260 126 G C 0.797 175.720 174.900 0.039 0.000 0.976 126 G CA 0.721 45.832 45.100 0.019 0.000 0.655 126 G HN 0.559 nan 8.290 nan 0.000 0.533 127 K N -0.917 119.522 120.400 0.065 0.000 2.116 127 K HA 0.331 4.651 4.320 -0.000 0.000 0.203 127 K C 0.911 177.573 176.600 0.102 0.000 1.052 127 K CA 1.335 57.685 56.287 0.106 0.000 0.952 127 K CB 0.367 32.982 32.500 0.191 0.000 0.729 127 K HN 0.334 nan 8.250 nan 0.000 0.446 128 V N 1.359 121.336 119.914 0.105 0.000 2.962 128 V HA 0.190 4.309 4.120 -0.000 0.000 0.313 128 V C -1.288 174.812 176.094 0.009 0.000 1.099 128 V CA -1.053 61.274 62.300 0.045 0.000 0.971 128 V CB 1.858 33.692 31.823 0.018 0.000 1.028 128 V HN 0.209 nan 8.190 nan 0.000 0.430 129 Q N 3.207 122.987 119.800 -0.033 0.000 2.292 129 Q HA 0.746 5.086 4.340 -0.000 0.000 0.270 129 Q C -1.735 174.189 176.000 -0.127 0.000 1.024 129 Q CA -0.699 55.069 55.803 -0.058 0.000 0.768 129 Q CB 2.168 30.869 28.738 -0.061 0.000 1.250 129 Q HN 0.601 nan 8.270 nan 0.000 0.447 130 L N 2.745 123.919 121.223 -0.083 0.000 2.334 130 L HA 0.571 4.911 4.340 -0.000 0.000 0.277 130 L C 0.058 176.851 176.870 -0.130 0.000 1.075 130 L CA -0.741 54.045 54.840 -0.090 0.000 0.804 130 L CB 1.108 43.184 42.059 0.028 0.000 1.174 130 L HN 0.610 nan 8.230 nan 0.000 0.438 131 R N 1.524 121.843 120.500 -0.301 0.000 2.371 131 R HA 0.342 4.681 4.340 -0.000 0.000 0.312 131 R C -1.012 175.282 176.300 -0.010 0.000 0.980 131 R CA -0.551 55.386 56.100 -0.270 0.000 0.867 131 R CB 1.703 31.323 30.300 -1.133 0.000 1.163 131 R HN 0.503 nan 8.270 nan 0.000 0.492 132 T N 4.445 119.073 114.554 0.123 0.000 2.749 132 T HA 0.267 4.617 4.350 -0.000 0.000 0.295 132 T C 0.402 175.067 174.700 -0.058 0.000 0.936 132 T CA -0.327 61.789 62.100 0.026 0.000 1.060 132 T CB 0.626 69.452 68.868 -0.070 0.000 0.904 132 T HN 0.284 nan 8.240 nan 0.000 0.500 133 L N 4.768 125.873 121.223 -0.196 0.000 2.353 133 L HA 0.375 4.714 4.340 -0.000 0.000 0.269 133 L C 0.271 176.994 176.870 -0.245 0.000 1.085 133 L CA -0.547 54.132 54.840 -0.268 0.000 0.938 133 L CB 0.202 41.900 42.059 -0.601 0.000 1.312 133 L HN 0.452 nan 8.230 nan 0.000 0.429 134 L N 3.507 124.580 121.223 -0.250 0.000 2.485 134 L HA 0.251 4.590 4.340 -0.000 0.000 0.275 134 L C 0.253 177.061 176.870 -0.102 0.000 1.207 134 L CA 0.156 54.828 54.840 -0.279 0.000 0.855 134 L CB 1.159 42.959 42.059 -0.432 0.000 1.114 134 L HN 0.420 nan 8.230 nan 0.000 0.485 135 V N -0.261 119.629 119.914 -0.040 0.000 3.165 135 V HA 0.935 5.055 4.120 -0.000 0.000 0.309 135 V C -0.240 175.874 176.094 0.032 0.000 1.267 135 V CA -0.287 62.037 62.300 0.039 0.000 1.067 135 V CB 1.884 33.787 31.823 0.133 0.000 1.082 135 V HN 0.729 nan 8.190 nan 0.000 0.451 136 G N -0.459 108.376 108.800 0.057 0.000 4.079 136 G HA2 0.568 4.527 3.960 -0.000 0.000 0.271 136 G HA3 0.568 4.527 3.960 -0.000 0.000 0.271 136 G C -0.116 174.836 174.900 0.086 0.000 1.144 136 G CA 0.408 45.554 45.100 0.078 0.000 0.700 136 G HN 1.647 nan 8.290 nan 0.000 0.500 137 V N -1.168 118.805 119.914 0.098 0.000 3.013 137 V HA 0.240 4.360 4.120 -0.000 0.000 0.238 137 V C 2.216 178.360 176.094 0.084 0.000 1.161 137 V CA 0.251 62.599 62.300 0.080 0.000 1.170 137 V CB -0.658 31.208 31.823 0.071 0.000 0.917 137 V HN 0.289 nan 8.190 nan 0.000 0.478 138 I N 0.605 121.242 120.570 0.112 0.000 2.113 138 I HA -0.087 4.083 4.170 -0.000 0.000 0.242 138 I C 1.338 177.501 176.117 0.077 0.000 1.064 138 I CA 1.751 63.115 61.300 0.106 0.000 1.320 138 I CB -0.803 37.288 38.000 0.153 0.000 1.028 138 I HN 0.406 nan 8.210 nan 0.000 0.406 139 K N -0.834 119.624 120.400 0.096 0.000 2.352 139 K HA 0.339 4.659 4.320 -0.000 0.000 0.240 139 K C -1.760 174.841 176.600 0.001 0.000 1.017 139 K CA -1.783 54.505 56.287 0.000 0.000 0.851 139 K CB 0.745 33.161 32.500 -0.140 0.000 1.261 139 K HN -0.281 nan 8.250 nan 0.000 0.451 140 P HA -0.077 nan 4.420 nan 0.000 0.215 140 P C 0.498 177.798 177.300 0.001 0.000 1.157 140 P CA 1.236 64.319 63.100 -0.029 0.000 0.859 140 P CB 0.415 32.083 31.700 -0.054 0.000 0.786 141 E N -1.087 119.093 120.200 -0.033 0.000 2.511 141 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 141 E C 1.948 178.715 176.600 0.278 0.000 1.066 141 E CA 0.470 56.921 56.400 0.085 0.000 0.871 141 E CB -1.044 28.688 29.700 0.054 0.000 0.863 141 E HN 0.063 nan 8.360 nan 0.000 0.520 142 S N 0.770 116.638 115.700 0.279 0.000 2.383 142 S HA -0.087 4.383 4.470 -0.000 0.000 0.229 142 S C -0.880 173.822 174.600 0.170 0.000 1.030 142 S CA 1.133 59.542 58.200 0.349 0.000 1.002 142 S CB -0.578 62.797 63.200 0.292 0.000 0.829 142 S HN 0.264 nan 8.310 nan 0.000 0.467 143 P HA 0.122 nan 4.420 nan 0.000 0.217 143 P C 1.340 178.666 177.300 0.043 0.000 1.154 143 P CA 1.054 64.189 63.100 0.059 0.000 0.841 143 P CB -0.053 31.674 31.700 0.046 0.000 0.788 144 A N -0.838 122.018 122.820 0.061 0.000 1.969 144 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 144 A C 2.095 179.704 177.584 0.041 0.000 1.169 144 A CA 2.079 54.145 52.037 0.047 0.000 0.635 144 A CB -1.806 17.229 19.000 0.058 0.000 0.810 144 A HN 0.143 nan 8.150 nan 0.000 0.445 145 T N 0.018 114.614 114.554 0.071 0.000 2.896 145 T HA 0.118 4.468 4.350 -0.000 0.000 0.263 145 T C 2.180 176.825 174.700 -0.092 0.000 1.050 145 T CA 1.203 63.310 62.100 0.011 0.000 1.140 145 T CB -0.265 68.639 68.868 0.060 0.000 0.877 145 T HN 0.538 nan 8.240 nan 0.000 0.457 146 A N 1.369 124.148 122.820 -0.069 0.000 1.968 146 A HA 0.350 4.669 4.320 -0.000 0.000 0.217 146 A C 2.604 180.130 177.584 -0.097 0.000 1.169 146 A CA 1.439 53.404 52.037 -0.121 0.000 0.638 146 A CB -0.932 18.009 19.000 -0.098 0.000 0.812 146 A HN 0.472 nan 8.150 nan 0.000 0.446 147 A N 0.126 122.913 122.820 -0.054 0.000 1.877 147 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 147 A C 2.488 180.045 177.584 -0.045 0.000 1.186 147 A CA 2.039 54.049 52.037 -0.044 0.000 0.620 147 A CB -1.003 17.985 19.000 -0.021 0.000 0.822 147 A HN 1.026 nan 8.150 nan 0.000 0.443 148 A N -0.300 122.499 122.820 -0.036 0.000 1.933 148 A HA -0.045 4.274 4.320 -0.000 0.000 0.218 148 A C 2.063 179.625 177.584 -0.036 0.000 1.175 148 A CA 1.479 53.500 52.037 -0.026 0.000 0.628 148 A CB -0.563 18.431 19.000 -0.009 0.000 0.814 148 A HN 0.503 nan 8.150 nan 0.000 0.444 149 I N -0.658 119.873 120.570 -0.065 0.000 2.546 149 I HA -0.167 4.003 4.170 -0.000 0.000 0.255 149 I C 2.063 178.150 176.117 -0.049 0.000 1.163 149 I CA 0.731 62.001 61.300 -0.050 0.000 1.457 149 I CB -0.102 37.854 38.000 -0.073 0.000 1.092 149 I HN 0.283 nan 8.210 nan 0.000 0.434 150 L N 0.093 121.271 121.223 -0.074 0.000 2.249 150 L HA 0.038 4.378 4.340 -0.000 0.000 0.207 150 L C 2.650 179.479 176.870 -0.068 0.000 1.090 150 L CA 0.680 55.469 54.840 -0.084 0.000 0.802 150 L CB -0.470 41.527 42.059 -0.103 0.000 0.947 150 L HN 0.142 nan 8.230 nan 0.000 0.453 151 A N 0.087 122.876 122.820 -0.053 0.000 2.168 151 A HA -0.046 4.274 4.320 -0.000 0.000 0.215 151 A C 1.603 179.169 177.584 -0.031 0.000 1.152 151 A CA 0.752 52.764 52.037 -0.042 0.000 0.716 151 A CB -0.565 18.416 19.000 -0.031 0.000 0.794 151 A HN 0.480 nan 8.150 nan 0.000 0.465 152 S N -0.698 114.988 115.700 -0.024 0.000 2.611 152 S HA 0.083 4.553 4.470 -0.000 0.000 0.252 152 S C 0.952 175.543 174.600 -0.015 0.000 1.369 152 S CA 0.568 58.762 58.200 -0.010 0.000 0.975 152 S CB 0.701 63.905 63.200 0.006 0.000 0.937 152 S HN 0.414 nan 8.310 nan 0.000 0.584 153 K N -0.366 120.031 120.400 -0.006 0.000 2.098 153 K HA 0.034 4.354 4.320 -0.000 0.000 0.203 153 K C -0.078 176.518 176.600 -0.006 0.000 1.051 153 K CA 1.056 57.338 56.287 -0.008 0.000 0.957 153 K CB 0.038 32.537 32.500 -0.003 0.000 0.738 153 K HN 0.702 nan 8.250 nan 0.000 0.447 154 D N 0.051 120.456 120.400 0.007 0.000 2.441 154 D HA 0.203 4.842 4.640 -0.000 0.000 0.287 154 D C -2.235 174.084 176.300 0.031 0.000 1.198 154 D CA -2.404 51.604 54.000 0.015 0.000 0.894 154 D CB 1.398 42.213 40.800 0.025 0.000 1.070 154 D HN -0.113 nan 8.370 nan 0.000 0.499 155 P HA -0.204 nan 4.420 nan 0.000 0.216 155 P C 1.164 178.521 177.300 0.095 0.000 1.154 155 P CA 1.650 64.768 63.100 0.030 0.000 0.865 155 P CB 0.349 32.034 31.700 -0.024 0.000 0.789 156 A N -0.588 122.286 122.820 0.090 0.000 1.902 156 A HA -0.233 4.086 4.320 -0.000 0.000 0.217 156 A C 2.271 179.970 177.584 0.192 0.000 1.181 156 A CA 2.065 54.199 52.037 0.161 0.000 0.623 156 A CB -1.135 17.940 19.000 0.126 0.000 0.818 156 A HN 0.141 nan 8.150 nan 0.000 0.443 157 K N -1.021 119.455 120.400 0.127 0.000 2.155 157 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 157 K C 1.899 178.560 176.600 0.102 0.000 1.052 157 K CA 1.547 57.899 56.287 0.108 0.000 0.948 157 K CB -0.198 32.345 32.500 0.072 0.000 0.728 157 K HN 0.436 nan 8.250 nan 0.000 0.448 158 T N 0.182 114.804 114.554 0.112 0.000 2.777 158 T HA -0.173 4.177 4.350 -0.000 0.000 0.266 158 T C 1.156 175.955 174.700 0.164 0.000 1.040 158 T CA 1.128 63.294 62.100 0.110 0.000 1.141 158 T CB -0.286 68.639 68.868 0.095 0.000 0.868 158 T HN 0.471 nan 8.240 nan 0.000 0.444 159 W N 1.606 122.905 121.300 -0.002 0.000 2.388 159 W HA -0.133 4.527 4.660 -0.000 0.000 0.294 159 W C 1.963 178.468 176.519 -0.023 0.000 1.212 159 W CA 0.648 57.987 57.345 -0.009 0.000 1.271 159 W CB -0.045 29.416 29.460 0.002 0.000 1.126 159 W HN 0.188 nan 8.180 nan 0.000 0.535 160 Q N 0.566 120.366 119.800 -0.001 0.000 2.124 160 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 160 Q C 2.123 177.956 176.000 -0.278 0.000 0.977 160 Q CA 1.755 57.498 55.803 -0.101 0.000 0.850 160 Q CB -0.749 28.079 28.738 0.151 0.000 0.901 160 Q HN 0.568 nan 8.270 nan 0.000 0.429 161 Q N -1.021 118.693 119.800 -0.144 0.000 2.083 161 Q HA -0.151 4.189 4.340 -0.000 0.000 0.198 161 Q C 1.879 177.718 176.000 -0.268 0.000 0.969 161 Q CA 1.116 56.825 55.803 -0.158 0.000 0.838 161 Q CB -0.210 28.497 28.738 -0.051 0.000 0.900 161 Q HN 0.359 nan 8.270 nan 0.000 0.436 162 Y N 1.857 121.932 120.300 -0.375 0.000 2.128 162 Y HA -0.256 4.294 4.550 -0.000 0.000 0.284 162 Y C 2.185 177.678 175.900 -0.678 0.000 1.154 162 Y CA 1.524 59.363 58.100 -0.436 0.000 1.149 162 Y CB 0.203 38.447 38.460 -0.361 0.000 0.976 162 Y HN 0.041 nan 8.280 nan 0.000 0.505 163 E N 0.072 119.728 120.200 -0.908 0.000 2.051 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 163 E C 2.380 178.236 176.600 -1.241 0.000 0.991 163 E CA 1.209 56.868 56.400 -1.235 0.000 0.799 163 E CB -0.761 27.803 29.700 -1.893 0.000 0.748 163 E HN 0.542 nan 8.360 nan 0.000 0.449 164 A N 1.324 123.343 122.820 -1.335 0.000 2.067 164 A HA -0.113 4.206 4.320 -0.000 0.000 0.219 164 A C 2.229 179.561 177.584 -0.421 0.000 1.158 164 A CA 1.703 53.214 52.037 -0.877 0.000 0.661 164 A CB -0.344 18.398 19.000 -0.429 0.000 0.801 164 A HN 0.278 nan 8.150 nan 0.000 0.452 165 S N -2.078 113.358 115.700 -0.440 0.000 2.575 165 S HA 0.383 4.853 4.470 -0.000 0.000 0.215 165 S C 1.343 175.742 174.600 -0.336 0.000 0.966 165 S CA 0.853 58.861 58.200 -0.321 0.000 0.911 165 S CB -0.258 62.760 63.200 -0.303 0.000 0.780 165 S HN 1.827 nan 8.310 nan 0.000 0.514 166 G N 0.835 109.390 108.800 -0.409 0.000 2.160 166 G HA2 0.082 4.042 3.960 -0.000 0.000 0.251 166 G HA3 0.082 4.042 3.960 -0.000 0.000 0.251 166 G C 1.019 175.657 174.900 -0.436 0.000 1.008 166 G CA 0.299 45.200 45.100 -0.333 0.000 0.724 166 G HN 1.807 nan 8.290 nan 0.000 0.514 167 G N -0.973 107.350 108.800 -0.796 0.000 2.176 167 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.253 167 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.253 167 G C 1.019 175.519 174.900 -0.667 0.000 0.979 167 G CA 1.244 45.641 45.100 -1.171 0.000 0.641 167 G HN 0.975 nan 8.290 nan 0.000 0.530 168 K N -0.563 119.583 120.400 -0.423 0.000 2.432 168 K HA 0.232 4.552 4.320 -0.000 0.000 0.196 168 K C 1.254 177.748 176.600 -0.177 0.000 1.038 168 K CA 0.162 56.315 56.287 -0.222 0.000 0.986 168 K CB 0.210 32.615 32.500 -0.158 0.000 0.782 168 K HN 0.443 nan 8.250 nan 0.000 0.485 169 L N 2.645 123.721 121.223 -0.245 0.000 2.559 169 L HA -0.039 4.300 4.340 -0.000 0.000 0.274 169 L C -0.424 176.443 176.870 -0.004 0.000 1.205 169 L CA 0.516 55.293 54.840 -0.106 0.000 0.907 169 L CB 0.223 42.238 42.059 -0.074 0.000 1.153 169 L HN -0.077 nan 8.230 nan 0.000 0.490 170 K N 5.923 126.329 120.400 0.010 0.000 2.270 170 K HA 0.452 4.772 4.320 -0.000 0.000 0.276 170 K C -0.785 175.852 176.600 0.060 0.000 1.023 170 K CA -0.282 56.029 56.287 0.039 0.000 0.955 170 K CB 0.754 33.268 32.500 0.022 0.000 0.975 170 K HN 0.571 nan 8.250 nan 0.000 0.471 171 L N 1.557 122.825 121.223 0.074 0.000 2.303 171 L HA 0.326 4.666 4.340 -0.000 0.000 0.266 171 L C 0.062 176.959 176.870 0.045 0.000 1.011 171 L CA -1.050 53.829 54.840 0.064 0.000 0.818 171 L CB 1.518 43.622 42.059 0.074 0.000 1.326 171 L HN 0.623 nan 8.230 nan 0.000 0.435 172 N N 1.756 120.475 118.700 0.032 0.000 2.589 172 N HA 0.193 4.933 4.740 -0.000 0.000 0.232 172 N C -0.883 174.640 175.510 0.021 0.000 1.015 172 N CA -0.410 52.655 53.050 0.024 0.000 0.931 172 N CB 1.016 39.513 38.487 0.016 0.000 1.150 172 N HN 0.390 nan 8.380 nan 0.000 0.512 173 V N 2.611 122.541 119.914 0.027 0.000 2.585 173 V HA 0.354 4.474 4.120 -0.000 0.000 0.296 173 V C -2.005 174.098 176.094 0.015 0.000 1.035 173 V CA -1.221 61.093 62.300 0.024 0.000 1.084 173 V CB -0.195 31.648 31.823 0.034 0.000 0.953 173 V HN 0.491 nan 8.190 nan 0.000 0.483 174 P HA 0.516 nan 4.420 nan 0.000 0.282 174 P C 0.768 178.071 177.300 0.006 0.000 1.259 174 P CA -0.265 62.838 63.100 0.004 0.000 0.826 174 P CB 1.473 33.172 31.700 -0.003 0.000 1.064 175 A N 1.927 124.749 122.820 0.003 0.000 1.978 175 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 175 A C 0.782 178.368 177.584 0.003 0.000 1.170 175 A CA 1.445 53.484 52.037 0.004 0.000 0.636 175 A CB -0.826 18.175 19.000 0.001 0.000 0.810 175 A HN 0.783 nan 8.150 nan 0.000 0.448 176 N N -2.516 116.184 118.700 0.000 0.000 2.823 176 N HA 0.295 5.035 4.740 -0.000 0.000 0.251 176 N C -1.504 174.003 175.510 -0.005 0.000 1.392 176 N CA -0.569 52.481 53.050 -0.001 0.000 0.864 176 N CB 1.218 39.703 38.487 -0.003 0.000 1.481 176 N HN -0.130 nan 8.380 nan 0.000 0.508 177 V N 1.243 121.154 119.914 -0.005 0.000 2.427 177 V HA 0.162 4.282 4.120 -0.000 0.000 0.268 177 V C 0.619 176.704 176.094 -0.015 0.000 1.046 177 V CA -0.321 61.973 62.300 -0.011 0.000 0.970 177 V CB 0.544 32.363 31.823 -0.007 0.000 1.001 177 V HN 0.671 nan 8.190 nan 0.000 0.476 178 S N 3.431 119.117 115.700 -0.023 0.000 2.549 178 S HA 0.035 4.505 4.470 -0.000 0.000 0.283 178 S C 1.704 176.287 174.600 -0.028 0.000 1.320 178 S CA 0.227 58.411 58.200 -0.027 0.000 1.058 178 S CB 1.140 64.318 63.200 -0.036 0.000 0.882 178 S HN 1.061 nan 8.310 nan 0.000 0.498 179 T N 0.551 115.091 114.554 -0.023 0.000 2.778 179 T HA -0.254 4.096 4.350 -0.000 0.000 0.269 179 T C 1.569 176.252 174.700 -0.029 0.000 1.050 179 T CA 1.571 63.659 62.100 -0.020 0.000 1.137 179 T CB -0.545 68.313 68.868 -0.016 0.000 0.860 179 T HN 0.840 nan 8.240 nan 0.000 0.468 180 E N 1.036 121.212 120.200 -0.041 0.000 2.077 180 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 180 E C 2.297 178.849 176.600 -0.079 0.000 0.989 180 E CA 1.267 57.629 56.400 -0.063 0.000 0.800 180 E CB -0.416 29.239 29.700 -0.074 0.000 0.746 180 E HN 0.588 nan 8.360 nan 0.000 0.452 181 Q N -0.072 119.688 119.800 -0.066 0.000 2.212 181 Q HA 0.090 4.430 4.340 -0.000 0.000 0.199 181 Q C 2.082 178.055 176.000 -0.046 0.000 0.950 181 Q CA 1.126 56.889 55.803 -0.068 0.000 0.863 181 Q CB 0.020 28.722 28.738 -0.059 0.000 0.944 181 Q HN 0.332 nan 8.270 nan 0.000 0.465 182 M N 0.318 119.900 119.600 -0.030 0.000 2.175 182 M HA -0.171 4.309 4.480 -0.000 0.000 0.264 182 M C 1.993 178.289 176.300 -0.007 0.000 1.063 182 M CA 1.344 56.634 55.300 -0.015 0.000 1.119 182 M CB 0.117 32.711 32.600 -0.010 0.000 1.377 182 M HN -0.024 nan 8.290 nan 0.000 0.415 183 K N -0.385 120.010 120.400 -0.007 0.000 2.097 183 K HA -0.123 4.197 4.320 -0.000 0.000 0.205 183 K C 1.552 178.170 176.600 0.030 0.000 1.050 183 K CA 1.430 57.723 56.287 0.011 0.000 0.938 183 K CB -0.046 32.462 32.500 0.013 0.000 0.718 183 K HN 0.232 nan 8.250 nan 0.000 0.442 184 V N 1.761 121.685 119.914 0.017 0.000 2.343 184 V HA -0.262 3.858 4.120 -0.000 0.000 0.247 184 V C 2.325 178.432 176.094 0.022 0.000 1.051 184 V CA 1.608 63.933 62.300 0.042 0.000 1.036 184 V CB -0.323 31.478 31.823 -0.037 0.000 0.654 184 V HN 0.334 nan 8.190 nan 0.000 0.451 185 L N -0.618 120.604 121.223 -0.001 0.000 2.017 185 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 185 L C 2.688 179.575 176.870 0.027 0.000 1.073 185 L CA 1.990 56.832 54.840 0.003 0.000 0.745 185 L CB -0.572 41.485 42.059 -0.004 0.000 0.894 185 L HN 0.308 nan 8.230 nan 0.000 0.432 186 S N -0.793 114.922 115.700 0.025 0.000 2.387 186 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 186 S C 1.530 176.153 174.600 0.037 0.000 1.026 186 S CA 1.075 59.293 58.200 0.030 0.000 0.972 186 S CB -0.152 63.060 63.200 0.020 0.000 0.814 186 S HN 0.368 nan 8.310 nan 0.000 0.477 187 D N 1.705 122.126 120.400 0.036 0.000 2.123 187 D HA -0.075 4.565 4.640 -0.000 0.000 0.196 187 D C 1.898 178.228 176.300 0.051 0.000 0.992 187 D CA 0.961 54.980 54.000 0.032 0.000 0.833 187 D CB -0.440 40.378 40.800 0.030 0.000 0.954 187 D HN 0.323 nan 8.370 nan 0.000 0.455 188 N N 0.629 119.368 118.700 0.065 0.000 2.084 188 N HA -0.122 4.617 4.740 -0.000 0.000 0.190 188 N C 1.655 177.293 175.510 0.213 0.000 1.030 188 N CA 0.741 53.862 53.050 0.118 0.000 0.849 188 N CB -0.281 38.248 38.487 0.070 0.000 1.012 188 N HN 0.378 nan 8.380 nan 0.000 0.423 189 E N 0.741 121.022 120.200 0.134 0.000 2.153 189 E HA -0.115 4.234 4.350 -0.000 0.000 0.194 189 E C 1.767 178.405 176.600 0.063 0.000 0.988 189 E CA 0.970 57.435 56.400 0.108 0.000 0.811 189 E CB 0.113 29.853 29.700 0.066 0.000 0.746 189 E HN 0.388 nan 8.360 nan 0.000 0.466 190 K N 0.520 120.952 120.400 0.054 0.000 2.007 190 K HA -0.040 4.279 4.320 -0.000 0.000 0.206 190 K C 2.216 178.823 176.600 0.012 0.000 1.047 190 K CA 0.627 56.927 56.287 0.021 0.000 0.937 190 K CB -0.220 32.289 32.500 0.015 0.000 0.718 190 K HN 0.104 nan 8.250 nan 0.000 0.438 191 L N 1.627 122.881 121.223 0.052 0.000 2.349 191 L HA -0.160 4.180 4.340 -0.000 0.000 0.220 191 L C 2.362 179.221 176.870 -0.018 0.000 1.130 191 L CA 0.831 55.702 54.840 0.051 0.000 0.791 191 L CB -0.035 42.094 42.059 0.116 0.000 0.918 191 L HN 0.299 nan 8.230 nan 0.000 0.444 192 M N -1.370 118.189 119.600 -0.069 0.000 2.287 192 M HA -0.113 4.367 4.480 -0.000 0.000 0.266 192 M C 1.388 177.535 176.300 -0.256 0.000 1.079 192 M CA 1.538 56.572 55.300 -0.444 0.000 1.146 192 M CB -0.086 32.323 32.600 -0.318 0.000 1.374 192 M HN 0.110 nan 8.290 nan 0.000 0.435 193 D N 0.945 121.276 120.400 -0.116 0.000 2.149 193 D HA -0.150 4.489 4.640 -0.000 0.000 0.201 193 D C 1.545 177.804 176.300 -0.068 0.000 0.972 193 D CA 1.091 55.046 54.000 -0.075 0.000 0.835 193 D CB -0.478 40.300 40.800 -0.038 0.000 0.966 193 D HN 0.471 nan 8.370 nan 0.000 0.476 194 D N 0.954 121.314 120.400 -0.067 0.000 2.108 194 D HA -0.122 4.518 4.640 -0.000 0.000 0.190 194 D C 2.174 178.438 176.300 -0.059 0.000 0.995 194 D CA 0.704 54.671 54.000 -0.054 0.000 0.834 194 D CB -0.215 40.553 40.800 -0.054 0.000 0.967 194 D HN 0.194 nan 8.370 nan 0.000 0.446 195 L N 0.112 121.278 121.223 -0.095 0.000 2.642 195 L HA -0.040 4.300 4.340 -0.000 0.000 0.236 195 L C 1.689 178.560 176.870 0.002 0.000 1.169 195 L CA 0.586 55.397 54.840 -0.048 0.000 0.851 195 L CB -0.473 41.513 42.059 -0.121 0.000 0.968 195 L HN 0.211 nan 8.230 nan 0.000 0.453 196 G N -0.096 108.678 108.800 -0.043 0.000 2.175 196 G HA2 -0.327 3.632 3.960 -0.000 0.000 0.265 196 G HA3 -0.327 3.632 3.960 -0.000 0.000 0.265 196 G C 0.342 175.224 174.900 -0.031 0.000 0.979 196 G CA 0.280 45.362 45.100 -0.031 0.000 0.663 196 G HN 0.564 nan 8.290 nan 0.000 0.533 197 A N -0.456 122.336 122.820 -0.046 0.000 2.260 197 A HA 0.732 5.052 4.320 -0.000 0.000 0.308 197 A C 0.770 178.315 177.584 -0.066 0.000 1.254 197 A CA 0.155 52.166 52.037 -0.043 0.000 0.874 197 A CB 0.440 19.416 19.000 -0.040 0.000 1.153 197 A HN 0.368 nan 8.150 nan 0.000 0.527 198 N N 0.934 119.616 118.700 -0.030 0.000 2.356 198 N HA 0.070 4.809 4.740 -0.000 0.000 0.178 198 N C 0.291 175.812 175.510 0.017 0.000 1.075 198 N CA 0.123 53.165 53.050 -0.014 0.000 0.889 198 N CB 0.745 39.230 38.487 -0.003 0.000 0.999 198 N HN 0.503 nan 8.380 nan 0.000 0.464 199 V N 1.439 121.368 119.914 0.024 0.000 2.539 199 V HA 0.447 4.567 4.120 -0.000 0.000 0.292 199 V C -0.549 175.590 176.094 0.076 0.000 1.045 199 V CA -0.371 61.963 62.300 0.057 0.000 0.945 199 V CB 1.336 33.194 31.823 0.058 0.000 0.993 199 V HN 0.019 nan 8.190 nan 0.000 0.464 200 M N 7.826 127.500 119.600 0.125 0.000 2.724 200 M HA 0.589 5.068 4.480 -0.000 0.000 0.310 200 M C -2.594 173.824 176.300 0.198 0.000 1.217 200 M CA -1.927 53.473 55.300 0.166 0.000 0.894 200 M CB 2.553 35.283 32.600 0.217 0.000 1.719 200 M HN 0.498 nan 8.290 nan 0.000 0.479 201 P HA 0.243 nan 4.420 nan 0.000 0.279 201 P C -1.531 175.813 177.300 0.073 0.000 1.239 201 P CA -0.374 62.835 63.100 0.182 0.000 0.789 201 P CB 0.785 32.613 31.700 0.213 0.000 0.933 202 A N 4.867 127.789 122.820 0.169 0.000 2.412 202 A HA 0.488 4.807 4.320 -0.000 0.000 0.334 202 A C 0.294 177.948 177.584 0.117 0.000 1.419 202 A CA -0.741 51.340 52.037 0.074 0.000 0.930 202 A CB -0.664 18.417 19.000 0.135 0.000 1.149 202 A HN 0.454 nan 8.150 nan 0.000 0.515 203 I N 1.420 121.901 120.570 -0.148 0.000 2.532 203 I HA 0.386 4.555 4.170 -0.000 0.000 0.292 203 I C -0.746 175.287 176.117 -0.139 0.000 1.014 203 I CA -0.358 60.911 61.300 -0.052 0.000 1.340 203 I CB 0.875 38.724 38.000 -0.251 0.000 1.422 203 I HN 0.575 nan 8.210 nan 0.000 0.528 204 Y N 4.944 125.473 120.300 0.381 0.000 2.421 204 Y HA 0.541 5.091 4.550 -0.000 0.000 0.339 204 Y C -0.544 175.777 175.900 0.702 0.000 0.996 204 Y CA -0.724 57.652 58.100 0.460 0.000 1.046 204 Y CB 1.651 40.354 38.460 0.405 0.000 1.226 204 Y HN 0.486 nan 8.280 nan 0.000 0.445 205 Y N -0.310 120.292 120.300 0.503 0.000 2.677 205 Y HA 0.813 5.363 4.550 -0.000 0.000 0.334 205 Y C -1.341 174.521 175.900 -0.064 0.000 1.154 205 Y CA -1.737 56.570 58.100 0.345 0.000 1.070 205 Y CB 1.509 40.049 38.460 0.133 0.000 1.294 205 Y HN 0.243 nan 8.280 nan 0.000 0.475 206 M N 2.634 122.005 119.600 -0.383 0.000 2.364 206 M HA 0.373 4.853 4.480 -0.000 0.000 0.334 206 M C -0.166 175.976 176.300 -0.263 0.000 1.107 206 M CA -0.623 54.339 55.300 -0.562 0.000 0.988 206 M CB 2.042 34.065 32.600 -0.961 0.000 1.673 206 M HN 0.983 nan 8.290 nan 0.000 0.441 207 S N 3.038 118.588 115.700 -0.250 0.000 2.634 207 S HA 0.321 4.791 4.470 -0.000 0.000 0.261 207 S C 0.941 175.473 174.600 -0.113 0.000 1.271 207 S CA -0.493 57.627 58.200 -0.133 0.000 0.985 207 S CB 0.941 64.059 63.200 -0.135 0.000 0.968 207 S HN 0.641 nan 8.310 nan 0.000 0.568 208 K N 0.553 120.913 120.400 -0.066 0.000 2.288 208 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 208 K C 0.544 177.107 176.600 -0.062 0.000 1.048 208 K CA 1.020 57.274 56.287 -0.055 0.000 0.956 208 K CB -0.474 32.007 32.500 -0.030 0.000 0.746 208 K HN 0.746 nan 8.250 nan 0.000 0.461 209 E N 0.939 121.100 120.200 -0.066 0.000 2.349 209 E HA 0.131 4.481 4.350 -0.000 0.000 0.201 209 E C -0.697 175.860 176.600 -0.072 0.000 1.087 209 E CA -0.256 56.111 56.400 -0.055 0.000 1.128 209 E CB -0.373 29.307 29.700 -0.034 0.000 1.188 209 E HN 0.193 nan 8.360 nan 0.000 0.445 210 N N 0.789 119.420 118.700 -0.113 0.000 2.721 210 N HA -0.165 4.575 4.740 -0.000 0.000 0.249 210 N C -0.921 174.510 175.510 -0.132 0.000 1.072 210 N CA 0.831 53.793 53.050 -0.146 0.000 0.710 210 N CB -0.812 37.615 38.487 -0.099 0.000 0.993 210 N HN 0.391 nan 8.380 nan 0.000 0.547 211 T N -1.688 112.779 114.554 -0.145 0.000 2.823 211 T HA 0.476 4.826 4.350 -0.000 0.000 0.279 211 T C -0.001 174.590 174.700 -0.183 0.000 0.998 211 T CA -0.946 61.084 62.100 -0.117 0.000 0.994 211 T CB 2.336 71.149 68.868 -0.091 0.000 0.960 211 T HN 0.144 nan 8.240 nan 0.000 0.448 212 L N 3.529 124.683 121.223 -0.116 0.000 2.600 212 L HA 0.253 4.593 4.340 -0.000 0.000 0.278 212 L C -0.058 176.722 176.870 -0.150 0.000 1.139 212 L CA 0.430 55.222 54.840 -0.079 0.000 0.933 212 L CB -0.460 41.631 42.059 0.052 0.000 1.266 212 L HN 0.590 nan 8.230 nan 0.000 0.471 213 Q N 4.257 123.830 119.800 -0.379 0.000 2.227 213 Q HA 0.390 4.730 4.340 -0.000 0.000 0.245 213 Q C -0.728 174.990 176.000 -0.469 0.000 0.926 213 Q CA -0.163 55.272 55.803 -0.615 0.000 0.895 213 Q CB 1.713 29.678 28.738 -1.287 0.000 1.230 213 Q HN 0.735 nan 8.270 nan 0.000 0.450 214 Q N -0.118 119.514 119.800 -0.281 0.000 2.397 214 Q HA 0.768 5.108 4.340 -0.000 0.000 0.275 214 Q C -1.937 174.010 176.000 -0.089 0.000 1.090 214 Q CA -0.713 54.952 55.803 -0.230 0.000 0.809 214 Q CB 2.165 30.765 28.738 -0.230 0.000 1.362 214 Q HN 0.656 nan 8.270 nan 0.000 0.431 215 A N 2.275 124.999 122.820 -0.160 0.000 2.488 215 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 215 A C -1.617 175.843 177.584 -0.207 0.000 1.044 215 A CA -0.476 51.480 52.037 -0.135 0.000 0.693 215 A CB 1.948 20.874 19.000 -0.123 0.000 1.272 215 A HN 0.427 nan 8.150 nan 0.000 0.402 216 V N 1.933 121.753 119.914 -0.157 0.000 2.588 216 V HA 0.827 4.946 4.120 -0.000 0.000 0.304 216 V C 0.879 176.913 176.094 -0.101 0.000 1.042 216 V CA 0.626 62.853 62.300 -0.120 0.000 0.877 216 V CB 0.779 32.556 31.823 -0.076 0.000 0.996 216 V HN 2.509 nan 8.190 nan 0.000 0.425 217 G N 3.765 112.525 108.800 -0.067 0.000 2.542 217 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.235 217 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.235 217 G C -0.850 173.941 174.900 -0.182 0.000 1.286 217 G CA -0.025 45.047 45.100 -0.046 0.000 0.904 217 G HN 1.032 nan 8.290 nan 0.000 0.577 218 L N 3.672 124.678 121.223 -0.362 0.000 2.260 218 L HA 0.604 4.944 4.340 -0.000 0.000 0.289 218 L C -1.174 175.565 176.870 -0.219 0.000 1.057 218 L CA -1.502 53.144 54.840 -0.323 0.000 0.811 218 L CB 0.733 42.460 42.059 -0.553 0.000 1.184 218 L HN 0.612 nan 8.230 nan 0.000 0.429 219 P HA 0.258 nan 4.420 nan 0.000 0.282 219 P C -1.233 176.026 177.300 -0.068 0.000 1.249 219 P CA -0.541 62.486 63.100 -0.120 0.000 0.806 219 P CB 1.085 32.698 31.700 -0.145 0.000 0.984 220 D N 1.052 121.415 120.400 -0.061 0.000 2.414 220 D HA -0.020 4.619 4.640 -0.000 0.000 0.251 220 D C 1.243 177.531 176.300 -0.019 0.000 1.252 220 D CA -0.232 53.748 54.000 -0.034 0.000 0.999 220 D CB 0.099 40.881 40.800 -0.031 0.000 1.093 220 D HN 0.155 nan 8.370 nan 0.000 0.515 221 Q N -0.332 119.468 119.800 0.000 0.000 2.112 221 Q HA -0.228 4.111 4.340 -0.000 0.000 0.206 221 Q C 1.874 177.872 176.000 -0.002 0.000 0.987 221 Q CA 2.209 58.023 55.803 0.017 0.000 0.858 221 Q CB -0.260 28.497 28.738 0.031 0.000 0.905 221 Q HN 0.630 nan 8.270 nan 0.000 0.420 222 K N -1.378 119.013 120.400 -0.014 0.000 2.025 222 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 222 K C 1.918 178.483 176.600 -0.058 0.000 1.049 222 K CA 1.739 58.011 56.287 -0.025 0.000 0.933 222 K CB -0.235 32.255 32.500 -0.017 0.000 0.714 222 K HN 0.220 nan 8.250 nan 0.000 0.438 223 T N 2.022 116.536 114.554 -0.067 0.000 2.788 223 T HA -0.145 4.204 4.350 -0.000 0.000 0.268 223 T C 1.670 176.261 174.700 -0.182 0.000 1.044 223 T CA 1.221 63.258 62.100 -0.104 0.000 1.139 223 T CB -0.192 68.622 68.868 -0.090 0.000 0.867 223 T HN 0.184 nan 8.240 nan 0.000 0.454 224 L N 1.834 122.971 121.223 -0.144 0.000 2.017 224 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 224 L C 1.846 178.500 176.870 -0.360 0.000 1.073 224 L CA 1.862 56.589 54.840 -0.189 0.000 0.745 224 L CB -0.889 41.123 42.059 -0.078 0.000 0.894 224 L HN 0.234 nan 8.230 nan 0.000 0.432 225 N N -0.679 117.870 118.700 -0.252 0.000 2.223 225 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 225 N C 1.884 177.231 175.510 -0.272 0.000 1.016 225 N CA 1.507 54.406 53.050 -0.252 0.000 0.863 225 N CB -0.177 38.291 38.487 -0.032 0.000 0.983 225 N HN 0.405 nan 8.380 nan 0.000 0.429 226 I N 0.651 121.079 120.570 -0.238 0.000 2.353 226 I HA -0.164 4.006 4.170 -0.000 0.000 0.248 226 I C 1.811 177.674 176.117 -0.424 0.000 1.119 226 I CA 0.845 62.016 61.300 -0.215 0.000 1.417 226 I CB -0.086 37.850 38.000 -0.107 0.000 1.078 226 I HN 0.136 nan 8.210 nan 0.000 0.421 227 I N 0.333 120.509 120.570 -0.656 0.000 2.394 227 I HA -0.229 3.941 4.170 -0.000 0.000 0.251 227 I C 1.848 177.638 176.117 -0.544 0.000 1.136 227 I CA 1.081 61.821 61.300 -0.934 0.000 1.425 227 I CB -0.112 37.460 38.000 -0.714 0.000 1.079 227 I HN 0.213 nan 8.210 nan 0.000 0.425 228 M N 0.511 119.755 119.600 -0.593 0.000 2.571 228 M HA 0.219 4.698 4.480 -0.000 0.000 0.235 228 M C 1.369 177.422 176.300 -0.411 0.000 1.216 228 M CA 0.343 55.221 55.300 -0.703 0.000 0.979 228 M CB -0.687 30.902 32.600 -1.685 0.000 1.616 228 M HN 0.389 nan 8.290 nan 0.000 0.469 229 G N 2.180 110.832 108.800 -0.247 0.000 2.269 229 G HA2 -0.338 3.621 3.960 -0.000 0.000 0.277 229 G HA3 -0.338 3.621 3.960 -0.000 0.000 0.277 229 G C 0.157 175.029 174.900 -0.046 0.000 1.008 229 G CA 1.031 46.071 45.100 -0.101 0.000 0.774 229 G HN 0.566 nan 8.290 nan 0.000 0.511 230 N N 0.000 118.658 118.700 -0.070 0.000 1.763 230 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 230 N CA 0.000 53.099 53.050 0.082 0.000 0.885 230 N CB 0.000 38.634 38.487 0.246 0.000 1.341 230 N HN 0.000 nan 8.380 nan 0.000 0.667