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 3l43_1_B DATA FIRST_RESID 32 DATA SEQUENCE PQIAVVGGQS AGKSSVLENF VGRDFLPRXX XXVTRRPLVL QLITSKAEYA DATA SEQUENCE EFLHCKGKKF TDFDEVRLEI EAETDRVTXX XXXISSIPIN LRVYSPHVLN DATA SEQUENCE LTLIDLPGIT KVPVGDQPPD IEYQIREMIM QFITRENCLI LAVTPANTDL DATA SEQUENCE ANSDALKLAK EVDPQGLRTI GVITKLDLMD EGTDARDVLE NKLLPLRRGY DATA SEQUENCE VGVVNRSQKD IDGKKDIKAA MLAERKFFLS HPAYRHIADR MGTPHLQKVL DATA SEQUENCE NQQLT 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 32 P HA 0.000 nan 4.420 nan 0.000 0.216 32 P C 0.000 177.305 177.300 0.008 0.000 1.155 32 P CA 0.000 63.102 63.100 0.003 0.000 0.800 32 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 33 Q N 0.935 120.751 119.800 0.026 0.000 2.257 33 Q HA 0.732 5.069 4.340 -0.004 0.000 0.262 33 Q C -0.579 175.435 176.000 0.023 0.000 0.997 33 Q CA -0.859 54.965 55.803 0.035 0.000 0.873 33 Q CB 2.351 31.140 28.738 0.084 0.000 1.312 33 Q HN 0.363 nan 8.270 nan 0.000 0.450 34 I N 1.644 122.221 120.570 0.012 0.000 2.405 34 I HA 0.374 4.542 4.170 -0.004 0.000 0.280 34 I C -0.464 175.646 176.117 -0.012 0.000 1.027 34 I CA -0.512 60.794 61.300 0.010 0.000 1.161 34 I CB 1.519 39.535 38.000 0.026 0.000 1.300 34 I HN 0.522 nan 8.210 nan 0.000 0.463 35 A N 6.353 129.159 122.820 -0.022 0.000 2.366 35 A HA 0.589 4.907 4.320 -0.004 0.000 0.272 35 A C -0.068 177.483 177.584 -0.056 0.000 1.135 35 A CA -0.333 51.662 52.037 -0.070 0.000 0.804 35 A CB 0.399 19.375 19.000 -0.040 0.000 1.064 35 A HN 0.475 nan 8.150 nan 0.000 0.499 36 V N 4.350 124.215 119.914 -0.083 0.000 2.304 36 V HA 0.341 4.459 4.120 -0.004 0.000 0.269 36 V C -0.164 175.889 176.094 -0.068 0.000 1.036 36 V CA -0.357 61.902 62.300 -0.068 0.000 0.840 36 V CB 0.530 32.305 31.823 -0.080 0.000 1.036 36 V HN 0.572 nan 8.190 nan 0.000 0.466 37 V N 3.918 123.804 119.914 -0.046 0.000 2.495 37 V HA 1.035 5.152 4.120 -0.004 0.000 0.298 37 V C 0.576 176.654 176.094 -0.026 0.000 1.031 37 V CA 0.088 62.368 62.300 -0.033 0.000 0.871 37 V CB 1.318 33.130 31.823 -0.018 0.000 0.988 37 V HN 1.042 nan 8.190 nan 0.000 0.432 38 G N 2.212 110.998 108.800 -0.023 0.000 2.342 38 G HA2 0.575 4.533 3.960 -0.004 0.000 0.297 38 G HA3 0.575 4.533 3.960 -0.004 0.000 0.297 38 G C -0.332 174.558 174.900 -0.017 0.000 1.313 38 G CA -0.088 45.002 45.100 -0.017 0.000 0.830 38 G HN 0.991 nan 8.290 nan 0.000 0.506 39 G N -1.242 107.551 108.800 -0.013 0.000 2.651 39 G HA2 0.470 4.428 3.960 -0.004 0.000 0.260 39 G HA3 0.470 4.428 3.960 -0.004 0.000 0.260 39 G C 0.181 175.069 174.900 -0.021 0.000 1.216 39 G CA -0.091 45.001 45.100 -0.013 0.000 0.913 39 G HN 0.680 nan 8.290 nan 0.000 0.535 40 Q N -0.676 119.112 119.800 -0.020 0.000 2.337 40 Q HA 0.275 4.613 4.340 -0.004 0.000 0.270 40 Q C 0.508 176.491 176.000 -0.028 0.000 1.002 40 Q CA 0.572 56.360 55.803 -0.025 0.000 0.888 40 Q CB 0.278 29.003 28.738 -0.021 0.000 1.222 40 Q HN 0.597 nan 8.270 nan 0.000 0.400 41 S N 1.470 117.149 115.700 -0.036 0.000 3.587 41 S HA -0.273 4.194 4.470 -0.004 0.000 0.337 41 S C 0.484 175.060 174.600 -0.040 0.000 1.119 41 S CA 0.507 58.683 58.200 -0.040 0.000 0.976 41 S CB -1.470 61.710 63.200 -0.034 0.000 0.922 41 S HN 0.812 nan 8.310 nan 0.000 0.503 42 A N 0.308 123.103 122.820 -0.041 0.000 2.167 42 A HA 0.511 4.829 4.320 -0.004 0.000 0.214 42 A C 1.870 179.424 177.584 -0.050 0.000 1.151 42 A CA 1.077 53.092 52.037 -0.038 0.000 0.735 42 A CB -0.470 18.512 19.000 -0.031 0.000 0.802 42 A HN 2.142 nan 8.150 nan 0.000 0.467 43 G N -0.754 108.007 108.800 -0.064 0.000 2.135 43 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.183 43 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.183 43 G C 0.736 175.574 174.900 -0.103 0.000 1.004 43 G CA 0.491 45.542 45.100 -0.081 0.000 0.677 43 G HN 0.455 nan 8.290 nan 0.000 0.512 44 K N 0.391 120.731 120.400 -0.099 0.000 2.002 44 K HA -0.011 4.307 4.320 -0.004 0.000 0.209 44 K C 2.583 179.092 176.600 -0.150 0.000 1.048 44 K CA 1.667 57.885 56.287 -0.116 0.000 0.930 44 K CB -0.251 32.193 32.500 -0.095 0.000 0.714 44 K HN 0.282 nan 8.250 nan 0.000 0.438 45 S N 0.876 116.488 115.700 -0.146 0.000 2.423 45 S HA -0.083 4.385 4.470 -0.004 0.000 0.231 45 S C 2.038 176.519 174.600 -0.197 0.000 1.014 45 S CA 1.059 59.151 58.200 -0.180 0.000 0.965 45 S CB -0.103 62.989 63.200 -0.181 0.000 0.785 45 S HN 0.207 nan 8.310 nan 0.000 0.495 46 S N 1.221 116.820 115.700 -0.168 0.000 2.368 46 S HA -0.068 4.400 4.470 -0.004 0.000 0.225 46 S C 2.031 176.510 174.600 -0.203 0.000 1.030 46 S CA 0.987 59.093 58.200 -0.156 0.000 0.999 46 S CB -0.389 62.736 63.200 -0.125 0.000 0.844 46 S HN 0.339 nan 8.310 nan 0.000 0.459 47 V N 2.421 122.172 119.914 -0.273 0.000 2.287 47 V HA -0.181 3.937 4.120 -0.004 0.000 0.248 47 V C 2.221 177.893 176.094 -0.704 0.000 1.053 47 V CA 1.523 63.525 62.300 -0.496 0.000 1.027 47 V CB -0.718 30.823 31.823 -0.470 0.000 0.646 47 V HN 0.443 nan 8.190 nan 0.000 0.447 48 L N -0.428 120.554 121.223 -0.402 0.000 2.012 48 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 48 L C 2.586 179.491 176.870 0.059 0.000 1.073 48 L CA 1.959 56.700 54.840 -0.165 0.000 0.748 48 L CB -0.751 41.279 42.059 -0.049 0.000 0.891 48 L HN 0.432 nan 8.230 nan 0.000 0.431 49 E N -0.091 120.118 120.200 0.015 0.000 2.150 49 E HA -0.178 4.170 4.350 -0.004 0.000 0.193 49 E C 1.900 178.570 176.600 0.116 0.000 0.985 49 E CA 0.874 57.373 56.400 0.165 0.000 0.814 49 E CB -0.020 29.682 29.700 0.004 0.000 0.752 49 E HN 0.480 nan 8.360 nan 0.000 0.466 50 N N 0.412 119.119 118.700 0.011 0.000 2.188 50 N HA -0.105 4.633 4.740 -0.004 0.000 0.184 50 N C 1.557 177.199 175.510 0.220 0.000 1.018 50 N CA 0.953 54.038 53.050 0.059 0.000 0.858 50 N CB -0.286 38.204 38.487 0.004 0.000 0.989 50 N HN 0.231 nan 8.380 nan 0.000 0.426 51 F N 0.383 120.357 119.950 0.039 0.000 2.234 51 F HA -0.084 4.441 4.527 -0.002 0.000 0.299 51 F C 2.134 177.946 175.800 0.020 0.000 1.087 51 F CA 0.291 58.306 58.000 0.025 0.000 1.340 51 F CB 0.137 39.151 39.000 0.023 0.000 1.031 51 F HN -0.127 nan 8.300 nan 0.000 0.500 52 V N -0.519 119.532 119.914 0.228 0.000 2.446 52 V HA -0.005 4.112 4.120 -0.004 0.000 0.244 52 V C 1.891 177.986 176.094 0.002 0.000 1.039 52 V CA 1.596 63.940 62.300 0.074 0.000 1.045 52 V CB -0.621 31.208 31.823 0.010 0.000 0.681 52 V HN 0.592 nan 8.190 nan 0.000 0.459 53 G N 0.222 109.033 108.800 0.019 0.000 2.157 53 G HA2 -0.204 3.754 3.960 -0.004 0.000 0.239 53 G HA3 -0.204 3.754 3.960 -0.004 0.000 0.239 53 G C 0.213 175.035 174.900 -0.131 0.000 0.982 53 G CA 0.078 45.142 45.100 -0.060 0.000 0.650 53 G HN 0.446 nan 8.290 nan 0.000 0.527 54 R N 0.098 120.521 120.500 -0.129 0.000 2.740 54 R HA 0.425 4.762 4.340 -0.004 0.000 0.273 54 R C -1.534 174.825 176.300 0.097 0.000 0.998 54 R CA -0.949 55.044 56.100 -0.177 0.000 0.900 54 R CB 1.249 31.152 30.300 -0.662 0.000 1.223 54 R HN 0.128 nan 8.270 nan 0.000 0.466 55 D N 2.417 122.880 120.400 0.106 0.000 2.351 55 D HA 0.205 4.843 4.640 -0.004 0.000 0.251 55 D C 0.626 177.147 176.300 0.369 0.000 1.137 55 D CA 0.222 54.322 54.000 0.167 0.000 0.879 55 D CB 0.355 41.203 40.800 0.078 0.000 1.181 55 D HN 0.580 nan 8.370 nan 0.000 0.448 56 F N -1.075 118.949 119.950 0.122 0.000 3.196 56 F HA 0.263 4.789 4.527 -0.002 0.000 0.379 56 F C -1.030 174.828 175.800 0.098 0.000 1.175 56 F CA -0.616 57.493 58.000 0.183 0.000 0.940 56 F CB -0.122 39.095 39.000 0.362 0.000 1.548 56 F HN 0.085 nan 8.300 nan 0.000 0.508 57 L N 4.277 125.219 121.223 -0.468 0.000 2.325 57 L HA 0.613 4.951 4.340 -0.004 0.000 0.278 57 L C -2.204 174.562 176.870 -0.174 0.000 1.023 57 L CA -2.103 52.494 54.840 -0.404 0.000 0.811 57 L CB 1.566 43.281 42.059 -0.573 0.000 1.249 57 L HN -0.196 nan 8.230 nan 0.000 0.431 58 P HA 0.243 nan 4.420 nan 0.000 0.271 58 P C -0.973 176.285 177.300 -0.069 0.000 1.218 58 P CA -0.184 62.879 63.100 -0.063 0.000 0.780 58 P CB 1.153 32.827 31.700 -0.043 0.000 0.901 65 T N 2.606 117.133 114.554 -0.045 0.000 2.829 65 T HA 0.530 4.878 4.350 -0.004 0.000 0.293 65 T C 1.123 175.805 174.700 -0.030 0.000 0.970 65 T CA 1.070 63.144 62.100 -0.043 0.000 1.168 65 T CB 0.778 69.613 68.868 -0.056 0.000 0.911 65 T HN 1.657 nan 8.240 nan 0.000 0.535 66 R N 3.279 123.766 120.500 -0.022 0.000 2.369 66 R HA 0.317 4.655 4.340 -0.004 0.000 0.210 66 R C 0.944 177.242 176.300 -0.004 0.000 0.881 66 R CA 0.309 56.401 56.100 -0.013 0.000 1.031 66 R CB 0.207 30.500 30.300 -0.013 0.000 1.184 66 R HN 0.583 nan 8.270 nan 0.000 0.581 67 R N 0.681 121.179 120.500 -0.003 0.000 2.740 67 R HA 0.445 4.783 4.340 -0.004 0.000 0.282 67 R C -2.786 173.519 176.300 0.009 0.000 0.969 67 R CA -2.111 53.996 56.100 0.012 0.000 0.918 67 R CB 2.374 32.682 30.300 0.014 0.000 1.175 67 R HN 0.093 nan 8.270 nan 0.000 0.464 68 P HA 0.051 nan 4.420 nan 0.000 0.271 68 P C -1.198 176.099 177.300 -0.006 0.000 1.216 68 P CA -0.343 62.743 63.100 -0.023 0.000 0.776 68 P CB 0.568 32.283 31.700 0.024 0.000 0.881 69 L N 4.559 125.754 121.223 -0.047 0.000 2.316 69 L HA 0.333 4.671 4.340 -0.004 0.000 0.280 69 L C -0.938 175.915 176.870 -0.029 0.000 1.006 69 L CA -0.571 54.269 54.840 0.001 0.000 0.836 69 L CB 1.357 43.428 42.059 0.020 0.000 1.221 69 L HN 0.021 nan 8.230 nan 0.000 0.418 70 V N 6.491 126.412 119.914 0.011 0.000 2.356 70 V HA 0.202 4.320 4.120 -0.004 0.000 0.258 70 V C -0.045 176.045 176.094 -0.007 0.000 1.065 70 V CA -0.310 61.994 62.300 0.007 0.000 0.935 70 V CB 0.790 32.655 31.823 0.070 0.000 1.061 70 V HN 0.585 nan 8.190 nan 0.000 0.484 71 L N 5.418 126.632 121.223 -0.016 0.000 2.272 71 L HA 0.413 4.751 4.340 -0.004 0.000 0.284 71 L C 0.086 176.924 176.870 -0.054 0.000 1.045 71 L CA 0.408 55.233 54.840 -0.025 0.000 0.842 71 L CB 1.080 43.169 42.059 0.050 0.000 1.224 71 L HN 0.664 nan 8.230 nan 0.000 0.430 72 Q N 5.374 125.108 119.800 -0.111 0.000 2.377 72 Q HA 0.354 4.692 4.340 -0.004 0.000 0.249 72 Q C -1.186 174.683 176.000 -0.218 0.000 1.005 72 Q CA -0.442 55.275 55.803 -0.144 0.000 0.912 72 Q CB 0.684 29.330 28.738 -0.152 0.000 1.223 72 Q HN 0.678 nan 8.270 nan 0.000 0.459 73 L N 5.581 126.704 121.223 -0.168 0.000 2.319 73 L HA 0.403 4.740 4.340 -0.004 0.000 0.280 73 L C -0.313 176.421 176.870 -0.226 0.000 1.099 73 L CA -0.283 54.448 54.840 -0.183 0.000 0.828 73 L CB 0.581 42.581 42.059 -0.098 0.000 1.150 73 L HN 0.556 nan 8.230 nan 0.000 0.442 74 I N 1.872 122.261 120.570 -0.301 0.000 2.447 74 I HA 0.206 4.374 4.170 -0.004 0.000 0.287 74 I C 0.129 176.162 176.117 -0.140 0.000 1.023 74 I CA -0.299 60.831 61.300 -0.283 0.000 1.083 74 I CB 2.131 39.796 38.000 -0.558 0.000 1.245 74 I HN 0.470 nan 8.210 nan 0.000 0.434 75 T N 3.949 118.457 114.554 -0.077 0.000 2.853 75 T HA 0.342 4.690 4.350 -0.004 0.000 0.298 75 T C -0.019 174.691 174.700 0.017 0.000 0.978 75 T CA -0.024 62.053 62.100 -0.039 0.000 1.152 75 T CB 0.495 69.337 68.868 -0.044 0.000 0.914 75 T HN 0.599 nan 8.240 nan 0.000 0.539 76 S N 1.218 116.937 115.700 0.032 0.000 2.556 76 S HA 0.259 4.727 4.470 -0.004 0.000 0.280 76 S C 0.819 175.442 174.600 0.037 0.000 1.141 76 S CA -0.800 57.449 58.200 0.082 0.000 0.883 76 S CB 1.618 64.946 63.200 0.215 0.000 1.103 76 S HN 0.434 nan 8.310 nan 0.000 0.453 77 K N 2.145 122.561 120.400 0.027 0.000 2.147 77 K HA 0.226 4.544 4.320 -0.004 0.000 0.205 77 K C 0.896 177.515 176.600 0.032 0.000 1.049 77 K CA 1.420 57.709 56.287 0.003 0.000 0.936 77 K CB -0.776 31.727 32.500 0.004 0.000 0.722 77 K HN 0.951 nan 8.250 nan 0.000 0.446 78 A N 1.535 124.405 122.820 0.083 0.000 2.347 78 A HA 0.310 4.627 4.320 -0.004 0.000 0.287 78 A C -0.226 177.495 177.584 0.228 0.000 1.199 78 A CA -0.320 51.798 52.037 0.137 0.000 0.851 78 A CB 0.057 19.134 19.000 0.129 0.000 1.118 78 A HN 0.532 nan 8.150 nan 0.000 0.525 79 E N 2.706 123.034 120.200 0.212 0.000 2.052 79 E HA 0.454 4.801 4.350 -0.004 0.000 0.283 79 E C -1.248 175.584 176.600 0.386 0.000 1.071 79 E CA -0.107 56.449 56.400 0.261 0.000 0.851 79 E CB 0.246 30.079 29.700 0.222 0.000 1.066 79 E HN 0.672 nan 8.360 nan 0.000 0.396 80 Y N 1.466 121.898 120.300 0.219 0.000 2.656 80 Y HA 0.690 5.237 4.550 -0.004 0.000 0.334 80 Y C -1.891 174.102 175.900 0.154 0.000 1.179 80 Y CA -1.148 57.047 58.100 0.159 0.000 1.050 80 Y CB 0.713 39.206 38.460 0.055 0.000 1.308 80 Y HN 0.305 nan 8.280 nan 0.000 0.456 81 A N 0.898 123.726 122.820 0.014 0.000 2.374 81 A HA 0.926 5.244 4.320 -0.004 0.000 0.317 81 A C -1.082 176.576 177.584 0.124 0.000 1.094 81 A CA -0.026 51.909 52.037 -0.171 0.000 0.765 81 A CB 1.136 19.831 19.000 -0.509 0.000 1.268 81 A HN 1.536 nan 8.150 nan 0.000 0.438 82 E N 0.910 121.112 120.200 0.003 0.000 2.263 82 E HA 0.627 4.974 4.350 -0.004 0.000 0.268 82 E C -1.580 175.002 176.600 -0.030 0.000 0.884 82 E CA -0.634 55.878 56.400 0.188 0.000 0.766 82 E CB 1.140 31.023 29.700 0.305 0.000 1.196 82 E HN 0.588 nan 8.360 nan 0.000 0.416 83 F N 1.501 121.501 119.950 0.083 0.000 2.385 83 F HA 0.404 4.929 4.527 -0.003 0.000 0.336 83 F C 1.573 177.345 175.800 -0.046 0.000 1.100 83 F CA -0.487 57.492 58.000 -0.035 0.000 1.116 83 F CB 1.824 40.704 39.000 -0.201 0.000 1.166 83 F HN 0.603 nan 8.300 nan 0.000 0.511 84 L N 2.719 124.061 121.223 0.199 0.000 2.044 84 L HA -0.203 4.135 4.340 -0.004 0.000 0.205 84 L C 2.831 179.780 176.870 0.131 0.000 1.075 84 L CA 1.452 56.381 54.840 0.148 0.000 0.747 84 L CB -0.685 41.467 42.059 0.156 0.000 0.903 84 L HN 0.723 nan 8.230 nan 0.000 0.435 85 H N -2.508 116.666 119.070 0.174 0.000 2.489 85 H HA -0.112 4.442 4.556 -0.002 0.000 0.293 85 H C 0.523 175.918 175.328 0.111 0.000 1.066 85 H CA 0.949 57.066 56.048 0.115 0.000 1.305 85 H CB -0.723 29.088 29.762 0.082 0.000 1.386 85 H HN 0.354 nan 8.280 nan 0.000 0.551 86 C N 3.351 122.435 119.300 -0.360 0.000 2.566 86 C HA 0.555 5.013 4.460 -0.004 0.000 0.300 86 C C 0.775 175.762 174.990 -0.006 0.000 1.147 86 C CA -0.154 58.761 59.018 -0.171 0.000 1.644 86 C CB -1.434 26.167 27.740 -0.231 0.000 1.691 86 C HN 0.681 nan 8.230 nan 0.000 0.440 87 K N 1.307 121.719 120.400 0.019 0.000 2.448 87 K HA 0.448 4.766 4.320 -0.004 0.000 0.278 87 K C 1.458 178.073 176.600 0.025 0.000 1.009 87 K CA 0.603 56.913 56.287 0.038 0.000 0.995 87 K CB -0.138 32.384 32.500 0.037 0.000 0.917 87 K HN 2.026 nan 8.250 nan 0.000 0.481 88 G N 0.327 109.146 108.800 0.031 0.000 2.212 88 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.266 88 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.266 88 G C 0.354 175.240 174.900 -0.024 0.000 0.978 88 G CA 0.749 45.849 45.100 0.001 0.000 0.632 88 G HN 0.890 nan 8.290 nan 0.000 0.537 89 K N 1.208 121.603 120.400 -0.008 0.000 2.227 89 K HA 0.609 4.926 4.320 -0.004 0.000 0.280 89 K C 0.281 176.866 176.600 -0.026 0.000 1.041 89 K CA 0.321 56.554 56.287 -0.091 0.000 0.905 89 K CB 0.480 32.887 32.500 -0.156 0.000 1.068 89 K HN 0.438 nan 8.250 nan 0.000 0.470 90 K N 3.786 124.111 120.400 -0.126 0.000 2.159 90 K HA 0.413 4.731 4.320 -0.004 0.000 0.266 90 K C -1.208 175.343 176.600 -0.081 0.000 0.975 90 K CA -0.398 55.897 56.287 0.012 0.000 0.865 90 K CB 0.484 32.843 32.500 -0.235 0.000 1.087 90 K HN 0.460 nan 8.250 nan 0.000 0.446 91 F N 1.342 121.375 119.950 0.138 0.000 2.467 91 F HA 0.351 4.876 4.527 -0.004 0.000 0.336 91 F C 1.568 177.389 175.800 0.034 0.000 1.123 91 F CA -0.291 57.735 58.000 0.043 0.000 0.964 91 F CB 2.936 41.923 39.000 -0.022 0.000 1.136 91 F HN 0.698 nan 8.300 nan 0.000 0.447 92 T N -2.972 111.708 114.554 0.210 0.000 2.969 92 T HA 0.086 4.434 4.350 -0.004 0.000 0.250 92 T C 0.117 174.987 174.700 0.283 0.000 1.021 92 T CA 0.018 62.256 62.100 0.230 0.000 1.003 92 T CB 0.063 69.028 68.868 0.162 0.000 1.040 92 T HN 0.331 nan 8.240 nan 0.000 0.492 93 D N 0.482 121.025 120.400 0.239 0.000 2.359 93 D HA 0.322 4.960 4.640 -0.004 0.000 0.230 93 D C -0.194 176.254 176.300 0.247 0.000 1.118 93 D CA -1.183 52.974 54.000 0.261 0.000 0.844 93 D CB 0.553 41.472 40.800 0.198 0.000 1.059 93 D HN 0.071 nan 8.370 nan 0.000 0.493 94 F N 1.462 121.505 119.950 0.155 0.000 2.604 94 F HA -0.042 4.482 4.527 -0.005 0.000 0.298 94 F C 1.906 177.808 175.800 0.169 0.000 1.131 94 F CA 0.413 58.504 58.000 0.152 0.000 1.457 94 F CB 0.226 39.306 39.000 0.132 0.000 1.095 94 F HN 0.351 nan 8.300 nan 0.000 0.574 95 D N -0.110 120.454 120.400 0.273 0.000 2.183 95 D HA -0.108 4.530 4.640 -0.004 0.000 0.203 95 D C 2.117 178.510 176.300 0.154 0.000 0.969 95 D CA 0.865 54.978 54.000 0.189 0.000 0.842 95 D CB -0.098 40.792 40.800 0.150 0.000 0.957 95 D HN 0.274 nan 8.370 nan 0.000 0.484 96 E N 0.355 120.659 120.200 0.172 0.000 2.158 96 E HA -0.050 4.298 4.350 -0.004 0.000 0.191 96 E C 2.328 178.987 176.600 0.097 0.000 0.982 96 E CA 0.157 56.671 56.400 0.191 0.000 0.823 96 E CB 0.156 30.045 29.700 0.315 0.000 0.766 96 E HN 0.122 nan 8.360 nan 0.000 0.468 97 V N 1.518 121.428 119.914 -0.006 0.000 2.295 97 V HA -0.251 3.867 4.120 -0.004 0.000 0.246 97 V C 2.625 178.786 176.094 0.112 0.000 1.049 97 V CA 1.821 64.056 62.300 -0.107 0.000 1.024 97 V CB -0.484 31.197 31.823 -0.237 0.000 0.648 97 V HN 0.196 nan 8.190 nan 0.000 0.447 98 R N -0.451 120.139 120.500 0.149 0.000 2.083 98 R HA -0.195 4.143 4.340 -0.004 0.000 0.237 98 R C 2.290 178.627 176.300 0.062 0.000 1.137 98 R CA 1.960 58.135 56.100 0.125 0.000 0.951 98 R CB -0.421 29.948 30.300 0.115 0.000 0.851 98 R HN 0.426 nan 8.270 nan 0.000 0.434 99 L N 1.317 122.570 121.223 0.050 0.000 2.131 99 L HA -0.127 4.210 4.340 -0.004 0.000 0.210 99 L C 2.040 178.896 176.870 -0.025 0.000 1.092 99 L CA 1.878 56.732 54.840 0.023 0.000 0.759 99 L CB -0.473 41.614 42.059 0.046 0.000 0.903 99 L HN 0.154 nan 8.230 nan 0.000 0.435 100 E N -0.105 120.045 120.200 -0.083 0.000 2.072 100 E HA -0.167 4.181 4.350 -0.004 0.000 0.191 100 E C 2.123 178.562 176.600 -0.267 0.000 0.985 100 E CA 1.566 57.806 56.400 -0.265 0.000 0.801 100 E CB -0.317 28.988 29.700 -0.659 0.000 0.750 100 E HN 0.591 nan 8.360 nan 0.000 0.452 101 I N 0.361 120.885 120.570 -0.077 0.000 2.179 101 I HA -0.260 3.908 4.170 -0.004 0.000 0.242 101 I C 2.410 178.509 176.117 -0.029 0.000 1.088 101 I CA 1.564 62.882 61.300 0.030 0.000 1.357 101 I CB -0.245 37.841 38.000 0.142 0.000 1.051 101 I HN 0.160 nan 8.210 nan 0.000 0.409 102 E N 1.059 121.244 120.200 -0.025 0.000 2.085 102 E HA -0.247 4.101 4.350 -0.004 0.000 0.194 102 E C 2.131 178.703 176.600 -0.047 0.000 0.994 102 E CA 1.758 58.141 56.400 -0.029 0.000 0.801 102 E CB -0.141 29.549 29.700 -0.016 0.000 0.743 102 E HN 0.461 nan 8.360 nan 0.000 0.453 103 A N 0.366 123.147 122.820 -0.064 0.000 1.873 103 A HA -0.184 4.134 4.320 -0.004 0.000 0.215 103 A C 2.187 179.708 177.584 -0.105 0.000 1.186 103 A CA 1.791 53.785 52.037 -0.072 0.000 0.616 103 A CB -0.679 18.281 19.000 -0.067 0.000 0.823 103 A HN 0.280 nan 8.150 nan 0.000 0.442 104 E N 0.031 120.130 120.200 -0.167 0.000 2.150 104 E HA -0.122 4.225 4.350 -0.004 0.000 0.193 104 E C 2.154 178.674 176.600 -0.133 0.000 0.985 104 E CA 1.911 58.172 56.400 -0.231 0.000 0.814 104 E CB -0.477 28.988 29.700 -0.393 0.000 0.752 104 E HN 0.735 nan 8.360 nan 0.000 0.466 105 T N -1.704 112.800 114.554 -0.083 0.000 2.770 105 T HA -0.100 4.248 4.350 -0.004 0.000 0.263 105 T C 1.560 176.233 174.700 -0.043 0.000 1.039 105 T CA 1.235 63.306 62.100 -0.049 0.000 1.142 105 T CB -0.349 68.501 68.868 -0.031 0.000 0.868 105 T HN 0.006 nan 8.240 nan 0.000 0.435 106 D N 1.421 121.794 120.400 -0.044 0.000 2.264 106 D HA 0.002 4.640 4.640 -0.004 0.000 0.208 106 D C 2.750 179.028 176.300 -0.036 0.000 0.966 106 D CA 1.213 55.193 54.000 -0.034 0.000 0.864 106 D CB -0.165 40.618 40.800 -0.029 0.000 0.933 106 D HN 0.604 nan 8.370 nan 0.000 0.499 107 R N 0.994 121.464 120.500 -0.050 0.000 2.075 107 R HA -0.004 4.333 4.340 -0.004 0.000 0.232 107 R C 2.449 178.726 176.300 -0.038 0.000 1.126 107 R CA 1.589 57.661 56.100 -0.048 0.000 0.963 107 R CB -1.682 28.576 30.300 -0.070 0.000 0.858 107 R HN 0.292 nan 8.270 nan 0.000 0.435 108 V N -0.227 119.663 119.914 -0.040 0.000 2.649 108 V HA 0.404 4.522 4.120 -0.004 0.000 0.248 108 V C 1.777 177.860 176.094 -0.018 0.000 1.054 108 V CA 2.117 64.401 62.300 -0.026 0.000 1.073 108 V CB -0.876 30.931 31.823 -0.025 0.000 0.699 108 V HN 0.882 nan 8.190 nan 0.000 0.463 116 S N 1.340 117.048 115.700 0.013 0.000 2.537 116 S HA 0.578 5.046 4.470 -0.004 0.000 0.271 116 S C -0.108 174.514 174.600 0.037 0.000 1.148 116 S CA 0.014 58.225 58.200 0.019 0.000 0.868 116 S CB 2.000 65.207 63.200 0.012 0.000 1.115 116 S HN 0.763 nan 8.310 nan 0.000 0.461 117 S N 2.180 117.905 115.700 0.041 0.000 2.470 117 S HA 0.267 4.735 4.470 -0.004 0.000 0.225 117 S C 0.639 175.287 174.600 0.081 0.000 1.006 117 S CA 0.069 58.309 58.200 0.065 0.000 0.934 117 S CB -0.413 62.813 63.200 0.043 0.000 0.778 117 S HN 0.665 nan 8.310 nan 0.000 0.517 118 I N 4.110 124.714 120.570 0.056 0.000 2.742 118 I HA 0.065 4.232 4.170 -0.004 0.000 0.287 118 I C -2.158 174.010 176.117 0.084 0.000 1.186 118 I CA -1.355 59.980 61.300 0.058 0.000 1.417 118 I CB 0.199 38.220 38.000 0.034 0.000 1.377 118 I HN 0.054 nan 8.210 nan 0.000 0.556 119 P HA 0.362 nan 4.420 nan 0.000 0.284 119 P C -0.644 176.726 177.300 0.116 0.000 1.258 119 P CA -0.408 62.776 63.100 0.139 0.000 0.824 119 P CB 1.213 33.045 31.700 0.220 0.000 1.038 120 I N 2.292 122.932 120.570 0.117 0.000 2.312 120 I HA 0.235 4.403 4.170 -0.004 0.000 0.290 120 I C 0.588 176.806 176.117 0.168 0.000 1.008 120 I CA -0.393 61.006 61.300 0.165 0.000 1.226 120 I CB 0.406 38.514 38.000 0.181 0.000 1.371 120 I HN 0.119 nan 8.210 nan 0.000 0.468 121 N N 7.255 126.071 118.700 0.193 0.000 2.439 121 N HA 0.354 5.092 4.740 -0.004 0.000 0.249 121 N C -1.137 174.395 175.510 0.037 0.000 1.003 121 N CA -0.474 52.642 53.050 0.110 0.000 0.942 121 N CB 2.212 40.761 38.487 0.103 0.000 1.115 121 N HN 0.297 nan 8.380 nan 0.000 0.505 122 L N 2.932 124.089 121.223 -0.111 0.000 2.356 122 L HA 0.441 4.779 4.340 -0.004 0.000 0.277 122 L C -0.486 176.204 176.870 -0.300 0.000 0.996 122 L CA -0.534 54.076 54.840 -0.383 0.000 0.822 122 L CB 1.253 42.989 42.059 -0.538 0.000 1.256 122 L HN 0.314 nan 8.230 nan 0.000 0.413 123 R N 4.106 124.409 120.500 -0.329 0.000 2.338 123 R HA 0.688 5.026 4.340 -0.004 0.000 0.317 123 R C -1.410 174.652 176.300 -0.396 0.000 0.968 123 R CA -0.757 55.141 56.100 -0.337 0.000 0.849 123 R CB 1.908 32.061 30.300 -0.245 0.000 1.128 123 R HN 0.481 nan 8.270 nan 0.000 0.448 124 V N 5.232 124.890 119.914 -0.426 0.000 2.376 124 V HA 0.261 4.378 4.120 -0.004 0.000 0.287 124 V C -1.021 174.868 176.094 -0.341 0.000 1.015 124 V CA -0.788 61.321 62.300 -0.318 0.000 0.834 124 V CB 1.008 32.681 31.823 -0.250 0.000 1.001 124 V HN 0.641 nan 8.190 nan 0.000 0.428 125 Y N 3.169 123.278 120.300 -0.320 0.000 2.383 125 Y HA 0.604 5.151 4.550 -0.004 0.000 0.344 125 Y C 0.692 176.529 175.900 -0.104 0.000 0.986 125 Y CA 0.088 58.036 58.100 -0.253 0.000 1.175 125 Y CB 1.682 39.883 38.460 -0.431 0.000 1.152 125 Y HN 0.583 nan 8.280 nan 0.000 0.511 126 S N 4.228 119.956 115.700 0.046 0.000 2.541 126 S HA 0.410 4.878 4.470 -0.004 0.000 0.271 126 S C -2.459 172.098 174.600 -0.072 0.000 1.133 126 S CA -1.692 56.527 58.200 0.032 0.000 0.876 126 S CB 1.824 65.064 63.200 0.066 0.000 1.105 126 S HN 0.346 nan 8.310 nan 0.000 0.470 127 P HA 0.129 nan 4.420 nan 0.000 0.245 127 P C 0.362 177.411 177.300 -0.419 0.000 1.212 127 P CA 0.511 63.414 63.100 -0.330 0.000 0.774 127 P CB -0.191 31.282 31.700 -0.379 0.000 0.999 128 H N -0.882 118.181 119.070 -0.011 0.000 2.648 128 H HA 0.165 4.718 4.556 -0.004 0.000 0.265 128 H C 1.086 176.396 175.328 -0.031 0.000 0.961 128 H CA 0.129 56.165 56.048 -0.020 0.000 1.185 128 H CB 0.493 30.240 29.762 -0.024 0.000 1.449 128 H HN 0.067 nan 8.280 nan 0.000 0.523 129 V N -0.486 119.445 119.914 0.028 0.000 2.834 129 V HA 0.468 4.586 4.120 -0.004 0.000 0.313 129 V C 0.203 176.261 176.094 -0.059 0.000 1.060 129 V CA -0.997 61.294 62.300 -0.015 0.000 0.989 129 V CB 2.048 33.856 31.823 -0.025 0.000 1.041 129 V HN -0.043 nan 8.190 nan 0.000 0.459 130 L N 1.575 122.742 121.223 -0.093 0.000 2.440 130 L HA 0.537 4.875 4.340 -0.004 0.000 0.262 130 L C 0.300 177.105 176.870 -0.108 0.000 1.072 130 L CA -0.832 53.944 54.840 -0.106 0.000 0.798 130 L CB 0.672 42.645 42.059 -0.143 0.000 1.307 130 L HN 0.641 nan 8.230 nan 0.000 0.475 131 N N 2.350 120.990 118.700 -0.099 0.000 2.602 131 N HA 0.450 5.188 4.740 -0.004 0.000 0.238 131 N C -1.205 174.248 175.510 -0.095 0.000 1.084 131 N CA 0.096 53.089 53.050 -0.096 0.000 0.952 131 N CB 0.267 38.708 38.487 -0.077 0.000 1.244 131 N HN 0.324 nan 8.380 nan 0.000 0.512 132 L N 0.497 121.661 121.223 -0.099 0.000 2.409 132 L HA 0.504 4.841 4.340 -0.004 0.000 0.262 132 L C -0.104 176.730 176.870 -0.060 0.000 0.992 132 L CA -0.819 53.972 54.840 -0.082 0.000 0.817 132 L CB 2.308 44.305 42.059 -0.104 0.000 1.350 132 L HN 0.068 nan 8.230 nan 0.000 0.411 133 T N 3.105 117.637 114.554 -0.037 0.000 2.772 133 T HA 0.674 5.022 4.350 -0.004 0.000 0.288 133 T C -0.390 174.309 174.700 -0.002 0.000 0.994 133 T CA -0.358 61.728 62.100 -0.023 0.000 0.951 133 T CB 0.992 69.852 68.868 -0.013 0.000 0.933 133 T HN 0.227 nan 8.240 nan 0.000 0.447 134 L N 3.942 125.169 121.223 0.006 0.000 2.346 134 L HA 0.587 4.925 4.340 -0.004 0.000 0.276 134 L C -0.481 176.363 176.870 -0.043 0.000 1.006 134 L CA -1.060 53.788 54.840 0.013 0.000 0.817 134 L CB 1.621 43.728 42.059 0.081 0.000 1.272 134 L HN 0.482 nan 8.230 nan 0.000 0.421 135 I N 1.705 122.210 120.570 -0.108 0.000 2.371 135 I HA 0.200 4.368 4.170 -0.004 0.000 0.282 135 I C -0.400 175.592 176.117 -0.209 0.000 1.031 135 I CA -0.387 60.768 61.300 -0.241 0.000 1.180 135 I CB 0.946 38.621 38.000 -0.541 0.000 1.336 135 I HN 0.504 nan 8.210 nan 0.000 0.467 136 D N 7.162 127.472 120.400 -0.149 0.000 2.374 136 D HA 0.347 4.985 4.640 -0.004 0.000 0.240 136 D C -0.372 175.839 176.300 -0.148 0.000 1.229 136 D CA 0.051 53.976 54.000 -0.125 0.000 0.895 136 D CB 0.523 41.269 40.800 -0.090 0.000 1.046 136 D HN 0.359 nan 8.370 nan 0.000 0.498 137 L N 5.130 126.260 121.223 -0.155 0.000 2.325 137 L HA 0.429 4.767 4.340 -0.004 0.000 0.279 137 L C -1.873 174.950 176.870 -0.079 0.000 1.054 137 L CA -1.943 52.815 54.840 -0.137 0.000 0.804 137 L CB 1.437 43.407 42.059 -0.148 0.000 1.200 137 L HN 0.259 nan 8.230 nan 0.000 0.436 138 P HA 0.024 nan 4.420 nan 0.000 0.267 138 P C -0.208 177.073 177.300 -0.032 0.000 1.200 138 P CA -0.193 62.886 63.100 -0.036 0.000 0.772 138 P CB 0.452 32.141 31.700 -0.018 0.000 0.855 139 G N 2.488 111.269 108.800 -0.032 0.000 2.390 139 G HA2 0.349 4.306 3.960 -0.004 0.000 0.270 139 G HA3 0.349 4.306 3.960 -0.004 0.000 0.270 139 G C -0.129 174.761 174.900 -0.016 0.000 1.211 139 G CA -0.566 44.518 45.100 -0.027 0.000 0.842 139 G HN 0.405 nan 8.290 nan 0.000 0.519 140 I N 1.660 122.223 120.570 -0.011 0.000 2.775 140 I HA 0.149 4.316 4.170 -0.004 0.000 0.290 140 I C 1.163 177.276 176.117 -0.006 0.000 1.203 140 I CA 0.799 62.096 61.300 -0.005 0.000 1.433 140 I CB 0.585 38.584 38.000 -0.002 0.000 1.354 140 I HN 0.587 nan 8.210 nan 0.000 0.579 141 T N 2.672 117.224 114.554 -0.004 0.000 2.901 141 T HA 0.509 4.857 4.350 -0.004 0.000 0.293 141 T C 0.279 174.978 174.700 -0.001 0.000 1.084 141 T CA -1.000 61.098 62.100 -0.004 0.000 1.008 141 T CB 2.449 71.314 68.868 -0.006 0.000 1.170 141 T HN 0.450 nan 8.240 nan 0.000 0.509 142 K N 0.084 120.483 120.400 -0.001 0.000 2.399 142 K HA 0.317 4.634 4.320 -0.004 0.000 0.196 142 K C 0.043 176.643 176.600 -0.000 0.000 1.117 142 K CA 0.277 56.564 56.287 0.000 0.000 0.965 142 K CB 0.873 33.373 32.500 0.000 0.000 0.983 142 K HN 0.524 nan 8.250 nan 0.000 0.531 143 V N 4.111 124.025 119.914 -0.001 0.000 2.487 143 V HA 0.296 4.414 4.120 -0.004 0.000 0.298 143 V C -2.590 173.502 176.094 -0.002 0.000 1.028 143 V CA -2.105 60.194 62.300 -0.002 0.000 0.860 143 V CB 1.480 33.302 31.823 -0.002 0.000 0.991 143 V HN 0.017 nan 8.190 nan 0.000 0.427 144 P HA 0.371 nan 4.420 nan 0.000 0.275 144 P C -0.874 176.424 177.300 -0.003 0.000 1.227 144 P CA -0.213 62.886 63.100 -0.003 0.000 0.781 144 P CB 0.981 32.680 31.700 -0.002 0.000 0.906 145 V N 2.904 122.816 119.914 -0.004 0.000 2.409 145 V HA 0.563 4.681 4.120 -0.004 0.000 0.291 145 V C 1.051 177.142 176.094 -0.005 0.000 1.020 145 V CA 0.615 62.912 62.300 -0.005 0.000 0.848 145 V CB 0.579 32.398 31.823 -0.007 0.000 0.990 145 V HN 1.017 nan 8.190 nan 0.000 0.430 146 G N 4.728 113.525 108.800 -0.005 0.000 2.629 146 G HA2 -0.287 3.671 3.960 -0.004 0.000 0.313 146 G HA3 -0.287 3.671 3.960 -0.004 0.000 0.313 146 G C 0.440 175.337 174.900 -0.004 0.000 1.217 146 G CA 0.569 45.666 45.100 -0.004 0.000 0.994 146 G HN 0.679 nan 8.290 nan 0.000 0.549 147 D N 2.454 122.852 120.400 -0.005 0.000 2.395 147 D HA 0.101 4.739 4.640 -0.004 0.000 0.250 147 D C 0.928 177.225 176.300 -0.004 0.000 1.203 147 D CA 0.612 54.609 54.000 -0.004 0.000 0.872 147 D CB 0.030 40.827 40.800 -0.005 0.000 0.941 147 D HN 0.412 nan 8.370 nan 0.000 0.504 148 Q N 1.589 121.387 119.800 -0.004 0.000 2.241 148 Q HA 0.256 4.593 4.340 -0.004 0.000 0.254 148 Q C -2.170 173.828 176.000 -0.002 0.000 0.917 148 Q CA -1.757 54.044 55.803 -0.003 0.000 0.919 148 Q CB 1.731 30.467 28.738 -0.004 0.000 1.237 148 Q HN 0.064 nan 8.270 nan 0.000 0.434 149 P HA 0.065 nan 4.420 nan 0.000 0.271 149 P C -2.365 174.935 177.300 0.000 0.000 1.218 149 P CA -1.233 61.867 63.100 -0.000 0.000 0.780 149 P CB 0.485 32.186 31.700 0.001 0.000 0.901 150 P HA -0.138 nan 4.420 nan 0.000 0.219 150 P C 0.609 177.910 177.300 0.001 0.000 1.146 150 P CA 1.459 64.559 63.100 0.000 0.000 0.808 150 P CB -0.170 31.530 31.700 0.000 0.000 0.779 151 D N -1.082 119.319 120.400 0.002 0.000 2.519 151 D HA -0.004 4.633 4.640 -0.004 0.000 0.238 151 D C 1.389 177.692 176.300 0.004 0.000 1.192 151 D CA -0.450 53.552 54.000 0.003 0.000 0.835 151 D CB -0.758 40.044 40.800 0.003 0.000 0.975 151 D HN 0.057 nan 8.370 nan 0.000 0.490 152 I N 1.029 121.600 120.570 0.003 0.000 2.208 152 I HA -0.238 3.930 4.170 -0.004 0.000 0.245 152 I C 2.155 178.274 176.117 0.004 0.000 1.097 152 I CA 1.483 62.784 61.300 0.003 0.000 1.363 152 I CB -0.125 37.875 38.000 0.000 0.000 1.051 152 I HN 0.118 nan 8.210 nan 0.000 0.413 153 E N -0.694 119.509 120.200 0.004 0.000 2.017 153 E HA -0.311 4.037 4.350 -0.004 0.000 0.193 153 E C 2.571 179.176 176.600 0.008 0.000 0.997 153 E CA 2.025 58.428 56.400 0.005 0.000 0.804 153 E CB -0.623 29.080 29.700 0.004 0.000 0.757 153 E HN 0.600 nan 8.360 nan 0.000 0.448 154 Y N 0.673 120.978 120.300 0.008 0.000 2.207 154 Y HA -0.220 4.328 4.550 -0.004 0.000 0.287 154 Y C 2.118 178.025 175.900 0.012 0.000 1.156 154 Y CA 1.964 60.069 58.100 0.009 0.000 1.182 154 Y CB -0.979 37.486 38.460 0.007 0.000 0.979 154 Y HN 0.224 nan 8.280 nan 0.000 0.521 155 Q N -0.880 118.927 119.800 0.012 0.000 2.079 155 Q HA -0.099 4.239 4.340 -0.004 0.000 0.200 155 Q C 2.380 178.393 176.000 0.021 0.000 0.974 155 Q CA 1.507 57.319 55.803 0.015 0.000 0.840 155 Q CB -0.096 28.649 28.738 0.012 0.000 0.898 155 Q HN 0.831 nan 8.270 nan 0.000 0.430 156 I N 0.176 120.756 120.570 0.018 0.000 2.315 156 I HA -0.258 3.909 4.170 -0.004 0.000 0.248 156 I C 2.637 178.770 176.117 0.028 0.000 1.117 156 I CA 0.806 62.119 61.300 0.021 0.000 1.404 156 I CB -0.217 37.789 38.000 0.010 0.000 1.071 156 I HN 0.152 nan 8.210 nan 0.000 0.419 157 R N 0.779 121.292 120.500 0.023 0.000 2.070 157 R HA -0.187 4.151 4.340 -0.004 0.000 0.233 157 R C 2.395 178.716 176.300 0.035 0.000 1.137 157 R CA 2.023 58.138 56.100 0.025 0.000 0.945 157 R CB -0.168 30.143 30.300 0.018 0.000 0.845 157 R HN 0.177 nan 8.270 nan 0.000 0.430 158 E N 0.385 120.604 120.200 0.031 0.000 2.077 158 E HA -0.215 4.132 4.350 -0.004 0.000 0.193 158 E C 1.807 178.437 176.600 0.051 0.000 0.989 158 E CA 1.503 57.921 56.400 0.031 0.000 0.800 158 E CB -0.268 29.444 29.700 0.020 0.000 0.746 158 E HN 0.428 nan 8.360 nan 0.000 0.452 159 M N -0.586 119.055 119.600 0.069 0.000 2.080 159 M HA -0.128 4.350 4.480 -0.004 0.000 0.260 159 M C 2.136 178.561 176.300 0.209 0.000 1.068 159 M CA 1.768 57.142 55.300 0.122 0.000 1.109 159 M CB -0.216 32.444 32.600 0.101 0.000 1.342 159 M HN 0.243 nan 8.290 nan 0.000 0.405 160 I N -0.529 120.126 120.570 0.141 0.000 2.252 160 I HA -0.308 3.860 4.170 -0.004 0.000 0.245 160 I C 2.374 178.590 176.117 0.165 0.000 1.102 160 I CA 0.802 62.189 61.300 0.145 0.000 1.385 160 I CB -0.415 37.623 38.000 0.062 0.000 1.064 160 I HN 0.330 nan 8.210 nan 0.000 0.414 161 M N 0.130 119.790 119.600 0.100 0.000 2.108 161 M HA -0.274 4.204 4.480 -0.004 0.000 0.261 161 M C 2.330 178.663 176.300 0.056 0.000 1.066 161 M CA 1.831 57.170 55.300 0.066 0.000 1.107 161 M CB -1.247 31.374 32.600 0.035 0.000 1.356 161 M HN 0.319 nan 8.290 nan 0.000 0.406 162 Q N -1.019 118.801 119.800 0.033 0.000 2.173 162 Q HA -0.211 4.127 4.340 -0.004 0.000 0.208 162 Q C 1.832 177.720 176.000 -0.186 0.000 0.989 162 Q CA 1.723 57.468 55.803 -0.098 0.000 0.872 162 Q CB -0.141 28.494 28.738 -0.172 0.000 0.909 162 Q HN 0.447 nan 8.270 nan 0.000 0.420 163 F N -0.512 119.438 119.950 -0.000 0.000 2.243 163 F HA 0.018 4.542 4.527 -0.004 0.000 0.287 163 F C 2.078 177.877 175.800 -0.003 0.000 1.067 163 F CA 0.473 58.473 58.000 -0.001 0.000 1.304 163 F CB -0.195 38.806 39.000 0.000 0.000 1.087 163 F HN 0.037 nan 8.300 nan 0.000 0.513 164 I N -1.071 119.613 120.570 0.190 0.000 3.001 164 I HA -0.103 4.065 4.170 -0.004 0.000 0.268 164 I C 1.892 178.042 176.117 0.055 0.000 1.267 164 I CA 1.512 62.871 61.300 0.099 0.000 1.472 164 I CB -1.064 36.978 38.000 0.070 0.000 1.089 164 I HN 0.186 nan 8.210 nan 0.000 0.468 165 T N -0.931 113.647 114.554 0.040 0.000 3.023 165 T HA 0.137 4.485 4.350 -0.004 0.000 0.266 165 T C 1.426 176.131 174.700 0.009 0.000 1.093 165 T CA 0.666 62.775 62.100 0.015 0.000 1.129 165 T CB -0.761 68.108 68.868 0.001 0.000 0.899 165 T HN 0.581 nan 8.240 nan 0.000 0.491 166 R N 1.492 122.000 120.500 0.013 0.000 2.370 166 R HA 0.387 4.725 4.340 -0.004 0.000 0.309 166 R C 1.169 177.478 176.300 0.015 0.000 1.059 166 R CA 0.047 56.151 56.100 0.008 0.000 0.981 166 R CB -0.571 29.735 30.300 0.009 0.000 0.972 166 R HN 0.420 nan 8.270 nan 0.000 0.437 167 E N 1.609 121.812 120.200 0.006 0.000 2.418 167 E HA -0.072 4.276 4.350 -0.004 0.000 0.197 167 E C 0.159 176.762 176.600 0.005 0.000 1.026 167 E CA 1.007 57.410 56.400 0.005 0.000 0.862 167 E CB 0.110 29.810 29.700 -0.000 0.000 0.799 167 E HN 0.737 nan 8.360 nan 0.000 0.518 168 N N -0.140 118.565 118.700 0.009 0.000 2.376 168 N HA 0.132 4.869 4.740 -0.004 0.000 0.249 168 N C -0.789 174.733 175.510 0.020 0.000 1.140 168 N CA 0.015 53.070 53.050 0.009 0.000 0.870 168 N CB 0.166 38.657 38.487 0.006 0.000 1.124 168 N HN 0.189 nan 8.380 nan 0.000 0.505 169 C N 1.049 120.365 119.300 0.027 0.000 2.364 169 C HA 0.504 4.962 4.460 -0.004 0.000 0.324 169 C C -0.461 174.544 174.990 0.024 0.000 1.234 169 C CA -1.175 57.868 59.018 0.042 0.000 1.417 169 C CB -0.598 27.190 27.740 0.079 0.000 2.101 169 C HN 0.246 nan 8.230 nan 0.000 0.466 170 L N 7.155 128.386 121.223 0.014 0.000 2.331 170 L HA 0.571 4.908 4.340 -0.004 0.000 0.278 170 L C -0.157 176.713 176.870 0.001 0.000 1.106 170 L CA 0.188 55.028 54.840 -0.001 0.000 0.824 170 L CB 0.736 42.789 42.059 -0.010 0.000 1.142 170 L HN 0.628 nan 8.230 nan 0.000 0.443 171 I N 6.049 126.614 120.570 -0.009 0.000 2.304 171 I HA 0.182 4.350 4.170 -0.004 0.000 0.291 171 I C -0.571 175.531 176.117 -0.024 0.000 1.018 171 I CA -0.483 60.810 61.300 -0.012 0.000 1.260 171 I CB 1.051 39.044 38.000 -0.012 0.000 1.390 171 I HN 0.361 nan 8.210 nan 0.000 0.475 172 L N 7.047 128.259 121.223 -0.018 0.000 2.353 172 L HA 0.442 4.779 4.340 -0.004 0.000 0.269 172 L C 0.545 177.401 176.870 -0.024 0.000 1.085 172 L CA -0.202 54.628 54.840 -0.017 0.000 0.938 172 L CB 0.623 42.685 42.059 0.005 0.000 1.312 172 L HN 0.688 nan 8.230 nan 0.000 0.429 173 A N 4.453 127.254 122.820 -0.031 0.000 2.544 173 A HA 0.461 4.779 4.320 -0.004 0.000 0.301 173 A C -0.121 177.464 177.584 0.001 0.000 1.368 173 A CA -0.309 51.718 52.037 -0.018 0.000 1.045 173 A CB -0.364 18.621 19.000 -0.025 0.000 1.129 173 A HN 0.343 nan 8.150 nan 0.000 0.540 174 V N 3.505 123.418 119.914 -0.003 0.000 2.432 174 V HA 0.463 4.581 4.120 -0.004 0.000 0.275 174 V C 0.323 176.425 176.094 0.012 0.000 1.043 174 V CA 0.011 62.311 62.300 -0.000 0.000 0.925 174 V CB 1.134 32.940 31.823 -0.029 0.000 0.985 174 V HN 0.832 nan 8.190 nan 0.000 0.466 175 T N 7.112 121.684 114.554 0.030 0.000 2.937 175 T HA 0.421 4.769 4.350 -0.004 0.000 0.297 175 T C -2.856 171.852 174.700 0.013 0.000 0.991 175 T CA -1.309 60.808 62.100 0.028 0.000 0.990 175 T CB 2.019 70.921 68.868 0.056 0.000 0.991 175 T HN 0.371 nan 8.240 nan 0.000 0.440 176 P HA 0.279 nan 4.420 nan 0.000 0.271 176 P C 0.507 177.805 177.300 -0.004 0.000 1.216 176 P CA -0.333 62.761 63.100 -0.010 0.000 0.771 176 P CB 0.540 32.230 31.700 -0.016 0.000 0.864 177 A N 3.828 126.644 122.820 -0.006 0.000 2.070 177 A HA -0.182 4.136 4.320 -0.004 0.000 0.220 177 A C 1.442 179.036 177.584 0.017 0.000 1.159 177 A CA 1.424 53.464 52.037 0.005 0.000 0.656 177 A CB -1.145 17.863 19.000 0.014 0.000 0.800 177 A HN 0.668 nan 8.150 nan 0.000 0.453 178 N N -0.165 118.541 118.700 0.011 0.000 2.434 178 N HA 0.018 4.756 4.740 -0.004 0.000 0.196 178 N C -0.335 175.181 175.510 0.010 0.000 1.183 178 N CA 0.775 53.834 53.050 0.015 0.000 0.849 178 N CB -0.484 38.009 38.487 0.010 0.000 0.992 178 N HN 0.215 nan 8.380 nan 0.000 0.460 179 T N -0.575 113.984 114.554 0.007 0.000 2.907 179 T HA 0.159 4.507 4.350 -0.004 0.000 0.292 179 T C -0.933 173.771 174.700 0.007 0.000 1.043 179 T CA -0.827 61.276 62.100 0.006 0.000 1.003 179 T CB 2.110 70.980 68.868 0.004 0.000 1.084 179 T HN -0.022 nan 8.240 nan 0.000 0.483 180 D N 1.100 121.504 120.400 0.007 0.000 2.425 180 D HA 0.037 4.675 4.640 -0.004 0.000 0.247 180 D C 0.902 177.205 176.300 0.006 0.000 1.147 180 D CA -0.289 53.714 54.000 0.006 0.000 0.879 180 D CB 1.153 41.957 40.800 0.007 0.000 1.179 180 D HN 0.348 nan 8.370 nan 0.000 0.456 181 L N 4.933 126.155 121.223 -0.002 0.000 2.191 181 L HA -0.100 4.238 4.340 -0.004 0.000 0.212 181 L C 2.181 179.064 176.870 0.022 0.000 1.103 181 L CA 1.804 56.647 54.840 0.004 0.000 0.769 181 L CB -0.411 41.629 42.059 -0.031 0.000 0.908 181 L HN 0.569 nan 8.230 nan 0.000 0.438 182 A N -0.473 122.356 122.820 0.016 0.000 1.972 182 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 182 A C 1.687 179.283 177.584 0.020 0.000 1.169 182 A CA 1.668 53.717 52.037 0.020 0.000 0.635 182 A CB -0.636 18.373 19.000 0.015 0.000 0.810 182 A HN 0.604 nan 8.150 nan 0.000 0.446 183 N N 0.257 118.967 118.700 0.017 0.000 2.370 183 N HA 0.044 4.781 4.740 -0.004 0.000 0.198 183 N C 0.172 175.692 175.510 0.017 0.000 1.156 183 N CA 0.301 53.360 53.050 0.015 0.000 0.839 183 N CB -0.085 38.408 38.487 0.011 0.000 0.989 183 N HN 0.259 nan 8.380 nan 0.000 0.468 184 S N 0.957 116.672 115.700 0.025 0.000 2.488 184 S HA 0.042 4.509 4.470 -0.004 0.000 0.278 184 S C 0.850 175.465 174.600 0.025 0.000 1.259 184 S CA -0.501 57.717 58.200 0.029 0.000 1.061 184 S CB 0.586 63.815 63.200 0.048 0.000 0.910 184 S HN 0.126 nan 8.310 nan 0.000 0.491 185 D N 4.721 125.131 120.400 0.017 0.000 2.123 185 D HA -0.055 4.583 4.640 -0.004 0.000 0.200 185 D C 2.172 178.480 176.300 0.014 0.000 0.976 185 D CA 1.281 55.288 54.000 0.013 0.000 0.831 185 D CB -0.411 40.394 40.800 0.007 0.000 0.974 185 D HN 0.661 nan 8.370 nan 0.000 0.469 186 A N 1.516 124.344 122.820 0.014 0.000 1.873 186 A HA -0.173 4.145 4.320 -0.004 0.000 0.218 186 A C 2.413 180.006 177.584 0.015 0.000 1.193 186 A CA 1.131 53.174 52.037 0.011 0.000 0.629 186 A CB -0.939 18.068 19.000 0.012 0.000 0.826 186 A HN 0.182 nan 8.150 nan 0.000 0.447 187 L N -0.935 120.305 121.223 0.028 0.000 2.093 187 L HA -0.178 4.160 4.340 -0.004 0.000 0.208 187 L C 2.663 179.547 176.870 0.023 0.000 1.085 187 L CA 1.789 56.648 54.840 0.031 0.000 0.755 187 L CB -0.419 41.678 42.059 0.064 0.000 0.904 187 L HN 0.509 nan 8.230 nan 0.000 0.435 188 K N 0.740 121.153 120.400 0.022 0.000 2.026 188 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 188 K C 2.109 178.718 176.600 0.014 0.000 1.048 188 K CA 1.382 57.680 56.287 0.018 0.000 0.929 188 K CB -0.046 32.464 32.500 0.017 0.000 0.713 188 K HN 0.237 nan 8.250 nan 0.000 0.439 189 L N 0.187 121.418 121.223 0.013 0.000 2.156 189 L HA -0.059 4.279 4.340 -0.004 0.000 0.208 189 L C 2.535 179.412 176.870 0.011 0.000 1.095 189 L CA 0.864 55.712 54.840 0.013 0.000 0.770 189 L CB -0.369 41.699 42.059 0.015 0.000 0.914 189 L HN 0.257 nan 8.230 nan 0.000 0.439 190 A N -0.486 122.338 122.820 0.006 0.000 1.969 190 A HA -0.168 4.149 4.320 -0.004 0.000 0.218 190 A C 2.395 179.978 177.584 -0.001 0.000 1.169 190 A CA 1.259 53.296 52.037 -0.001 0.000 0.635 190 A CB -0.260 18.732 19.000 -0.013 0.000 0.810 190 A HN 0.138 nan 8.150 nan 0.000 0.445 191 K N -0.043 120.359 120.400 0.003 0.000 2.228 191 K HA -0.058 4.260 4.320 -0.004 0.000 0.202 191 K C 1.666 178.270 176.600 0.006 0.000 1.051 191 K CA 1.172 57.462 56.287 0.005 0.000 0.960 191 K CB -0.106 32.401 32.500 0.011 0.000 0.743 191 K HN 0.661 nan 8.250 nan 0.000 0.458 192 E N 0.146 120.351 120.200 0.008 0.000 2.107 192 E HA -0.131 4.217 4.350 -0.004 0.000 0.191 192 E C 1.840 178.444 176.600 0.007 0.000 0.982 192 E CA 1.432 57.836 56.400 0.008 0.000 0.809 192 E CB 0.226 29.932 29.700 0.010 0.000 0.756 192 E HN 0.207 nan 8.360 nan 0.000 0.459 193 V N -1.660 118.259 119.914 0.008 0.000 2.949 193 V HA 0.085 4.202 4.120 -0.004 0.000 0.245 193 V C 0.583 176.679 176.094 0.004 0.000 1.086 193 V CA 0.619 62.924 62.300 0.008 0.000 1.097 193 V CB 0.353 32.183 31.823 0.013 0.000 0.762 193 V HN -0.036 nan 8.190 nan 0.000 0.470 194 D N 0.903 121.304 120.400 0.001 0.000 2.441 194 D HA 0.424 5.062 4.640 -0.004 0.000 0.287 194 D C -2.113 174.184 176.300 -0.005 0.000 1.198 194 D CA -1.994 52.004 54.000 -0.003 0.000 0.894 194 D CB 1.599 42.394 40.800 -0.008 0.000 1.070 194 D HN 0.182 nan 8.370 nan 0.000 0.499 195 P HA -0.018 nan 4.420 nan 0.000 0.229 195 P C 1.155 178.454 177.300 -0.002 0.000 1.160 195 P CA 0.891 63.990 63.100 0.000 0.000 0.777 195 P CB 0.315 32.016 31.700 0.002 0.000 0.814 196 Q N -0.502 119.295 119.800 -0.005 0.000 2.408 196 Q HA 0.385 4.722 4.340 -0.004 0.000 0.205 196 Q C 1.527 177.520 176.000 -0.012 0.000 0.919 196 Q CA 0.843 56.643 55.803 -0.006 0.000 0.932 196 Q CB -1.226 27.509 28.738 -0.005 0.000 1.058 196 Q HN 0.254 nan 8.270 nan 0.000 0.517 197 G N -0.010 108.779 108.800 -0.018 0.000 2.198 197 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.260 197 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.260 197 G C 0.923 175.803 174.900 -0.033 0.000 1.025 197 G CA 0.502 45.582 45.100 -0.033 0.000 0.769 197 G HN 0.572 nan 8.290 nan 0.000 0.507 198 L N -0.880 120.329 121.223 -0.024 0.000 2.201 198 L HA 0.064 4.402 4.340 -0.004 0.000 0.212 198 L C 2.381 179.236 176.870 -0.026 0.000 1.105 198 L CA 1.967 56.794 54.840 -0.021 0.000 0.775 198 L CB -0.046 42.004 42.059 -0.014 0.000 0.913 198 L HN 0.599 nan 8.230 nan 0.000 0.440 199 R N -2.046 118.437 120.500 -0.027 0.000 2.688 199 R HA 0.301 4.639 4.340 -0.004 0.000 0.396 199 R C -0.845 175.434 176.300 -0.035 0.000 1.081 199 R CA -0.221 55.863 56.100 -0.027 0.000 1.093 199 R CB -0.089 30.202 30.300 -0.015 0.000 1.338 199 R HN -0.167 nan 8.270 nan 0.000 0.613 200 T N 1.890 116.412 114.554 -0.053 0.000 2.840 200 T HA 0.505 4.853 4.350 -0.004 0.000 0.287 200 T C -0.401 174.231 174.700 -0.114 0.000 0.991 200 T CA -0.417 61.638 62.100 -0.075 0.000 0.964 200 T CB 1.660 70.482 68.868 -0.077 0.000 0.954 200 T HN 0.192 nan 8.240 nan 0.000 0.438 201 I N 2.342 122.845 120.570 -0.113 0.000 2.389 201 I HA 0.487 4.654 4.170 -0.004 0.000 0.288 201 I C 0.960 176.973 176.117 -0.172 0.000 0.999 201 I CA -0.889 60.327 61.300 -0.139 0.000 1.129 201 I CB 1.678 39.630 38.000 -0.081 0.000 1.288 201 I HN 0.709 nan 8.210 nan 0.000 0.444 202 G N 5.600 114.200 108.800 -0.332 0.000 2.380 202 G HA2 0.472 4.429 3.960 -0.004 0.000 0.262 202 G HA3 0.472 4.429 3.960 -0.004 0.000 0.262 202 G C -0.553 174.339 174.900 -0.013 0.000 1.243 202 G CA -0.138 44.764 45.100 -0.330 0.000 0.865 202 G HN 0.370 nan 8.290 nan 0.000 0.513 203 V N 4.476 124.432 119.914 0.069 0.000 2.443 203 V HA 0.283 4.401 4.120 -0.004 0.000 0.293 203 V C -0.530 175.617 176.094 0.089 0.000 1.021 203 V CA -0.834 61.508 62.300 0.070 0.000 0.848 203 V CB 1.518 33.354 31.823 0.021 0.000 0.998 203 V HN 0.567 nan 8.190 nan 0.000 0.424 204 I N 4.977 125.596 120.570 0.082 0.000 2.330 204 I HA 0.397 4.565 4.170 -0.004 0.000 0.286 204 I C 0.791 176.917 176.117 0.016 0.000 1.025 204 I CA 0.021 61.346 61.300 0.042 0.000 1.197 204 I CB 1.377 39.384 38.000 0.011 0.000 1.358 204 I HN 0.734 nan 8.210 nan 0.000 0.467 205 T N 2.110 116.660 114.554 -0.006 0.000 2.884 205 T HA 0.441 4.788 4.350 -0.004 0.000 0.277 205 T C 0.519 175.187 174.700 -0.054 0.000 0.976 205 T CA -0.687 61.393 62.100 -0.034 0.000 0.956 205 T CB 1.193 70.033 68.868 -0.047 0.000 1.113 205 T HN 0.591 nan 8.240 nan 0.000 0.554 206 K N -0.207 120.138 120.400 -0.092 0.000 3.016 206 K HA -0.167 4.151 4.320 -0.004 0.000 0.262 206 K C 1.021 177.557 176.600 -0.105 0.000 1.043 206 K CA 0.525 56.750 56.287 -0.104 0.000 0.761 206 K CB -2.139 30.325 32.500 -0.060 0.000 1.230 206 K HN 0.556 nan 8.250 nan 0.000 0.485 207 L N 0.977 122.105 121.223 -0.158 0.000 2.265 207 L HA -0.192 4.146 4.340 -0.004 0.000 0.215 207 L C 2.337 179.167 176.870 -0.065 0.000 1.117 207 L CA 1.729 56.520 54.840 -0.083 0.000 0.782 207 L CB -0.331 41.693 42.059 -0.058 0.000 0.914 207 L HN 0.371 nan 8.230 nan 0.000 0.441 208 D N -0.179 120.000 120.400 -0.368 0.000 2.317 208 D HA -0.146 4.492 4.640 -0.004 0.000 0.211 208 D C 1.756 178.063 176.300 0.012 0.000 0.966 208 D CA 0.786 54.665 54.000 -0.202 0.000 0.876 208 D CB -0.086 40.477 40.800 -0.396 0.000 0.927 208 D HN 0.361 nan 8.370 nan 0.000 0.519 209 L N -0.270 120.944 121.223 -0.014 0.000 2.628 209 L HA 0.226 4.564 4.340 -0.004 0.000 0.229 209 L C 1.092 177.989 176.870 0.045 0.000 1.137 209 L CA -0.247 54.600 54.840 0.011 0.000 0.909 209 L CB -0.165 41.884 42.059 -0.016 0.000 1.137 209 L HN -0.134 nan 8.230 nan 0.000 0.470 210 M N 0.543 120.195 119.600 0.087 0.000 2.245 210 M HA -0.011 4.467 4.480 -0.004 0.000 0.344 210 M C 0.150 176.505 176.300 0.092 0.000 1.170 210 M CA 0.123 55.483 55.300 0.101 0.000 1.135 210 M CB 0.393 33.089 32.600 0.160 0.000 1.574 210 M HN -0.058 nan 8.290 nan 0.000 0.452 211 D N 2.566 123.006 120.400 0.067 0.000 2.455 211 D HA 0.152 4.789 4.640 -0.004 0.000 0.241 211 D C 0.094 176.429 176.300 0.059 0.000 1.138 211 D CA 0.419 54.450 54.000 0.052 0.000 0.877 211 D CB 0.722 41.544 40.800 0.038 0.000 1.187 211 D HN 0.611 nan 8.370 nan 0.000 0.451 212 E N 1.695 121.922 120.200 0.045 0.000 2.415 212 E HA 0.437 4.785 4.350 -0.004 0.000 0.263 212 E C 1.308 177.924 176.600 0.026 0.000 0.995 212 E CA -0.044 56.376 56.400 0.035 0.000 0.915 212 E CB -0.057 29.654 29.700 0.018 0.000 0.951 212 E HN 1.049 nan 8.360 nan 0.000 0.449 213 G N 1.407 110.219 108.800 0.021 0.000 2.141 213 G HA2 -0.074 3.884 3.960 -0.004 0.000 0.231 213 G HA3 -0.074 3.884 3.960 -0.004 0.000 0.231 213 G C 0.571 175.486 174.900 0.025 0.000 0.984 213 G CA 0.918 46.026 45.100 0.014 0.000 0.660 213 G HN 1.961 nan 8.290 nan 0.000 0.525 214 T N -1.896 112.686 114.554 0.047 0.000 2.883 214 T HA 0.760 5.108 4.350 -0.004 0.000 0.296 214 T C -1.106 173.651 174.700 0.096 0.000 1.117 214 T CA 0.296 62.432 62.100 0.060 0.000 1.006 214 T CB 3.010 71.913 68.868 0.057 0.000 1.191 214 T HN 0.928 nan 8.240 nan 0.000 0.508 215 D N -0.598 119.860 120.400 0.097 0.000 2.622 215 D HA 0.549 5.187 4.640 -0.004 0.000 0.255 215 D C -0.485 175.922 176.300 0.178 0.000 1.246 215 D CA -0.913 53.170 54.000 0.138 0.000 0.795 215 D CB 0.920 41.709 40.800 -0.017 0.000 1.369 215 D HN 0.783 nan 8.370 nan 0.000 0.425 216 A N 0.229 123.241 122.820 0.319 0.000 2.842 216 A HA 0.230 4.548 4.320 -0.004 0.000 0.298 216 A C 1.561 179.272 177.584 0.212 0.000 1.293 216 A CA -0.363 51.779 52.037 0.174 0.000 0.959 216 A CB -0.536 18.499 19.000 0.058 0.000 1.119 216 A HN 0.525 nan 8.150 nan 0.000 0.564 217 R N 0.296 120.980 120.500 0.308 0.000 2.083 217 R HA -0.174 4.164 4.340 -0.004 0.000 0.237 217 R C 0.827 177.201 176.300 0.124 0.000 1.137 217 R CA 2.147 58.410 56.100 0.272 0.000 0.951 217 R CB -0.115 30.305 30.300 0.201 0.000 0.851 217 R HN 0.435 nan 8.270 nan 0.000 0.434 218 D N -0.180 120.260 120.400 0.066 0.000 2.182 218 D HA -0.123 4.514 4.640 -0.004 0.000 0.201 218 D C 1.881 178.154 176.300 -0.045 0.000 0.986 218 D CA 0.983 54.995 54.000 0.019 0.000 0.847 218 D CB -0.033 40.773 40.800 0.011 0.000 0.942 218 D HN 0.117 nan 8.370 nan 0.000 0.467 219 V N 0.621 120.470 119.914 -0.109 0.000 2.255 219 V HA -0.156 3.962 4.120 -0.004 0.000 0.243 219 V C 2.498 178.372 176.094 -0.366 0.000 1.038 219 V CA 1.044 63.152 62.300 -0.321 0.000 1.008 219 V CB -0.439 31.177 31.823 -0.345 0.000 0.645 219 V HN 0.175 nan 8.190 nan 0.000 0.449 220 L N -0.291 120.822 121.223 -0.183 0.000 2.362 220 L HA -0.095 4.242 4.340 -0.004 0.000 0.219 220 L C 2.184 179.048 176.870 -0.011 0.000 1.134 220 L CA 1.180 55.962 54.840 -0.096 0.000 0.807 220 L CB -0.449 41.533 42.059 -0.128 0.000 0.927 220 L HN 0.405 nan 8.230 nan 0.000 0.447 221 E N -0.370 119.839 120.200 0.015 0.000 2.489 221 E HA -0.065 4.282 4.350 -0.004 0.000 0.193 221 E C 0.031 176.670 176.600 0.065 0.000 1.057 221 E CA -0.170 56.263 56.400 0.054 0.000 0.866 221 E CB 0.185 29.939 29.700 0.090 0.000 0.916 221 E HN 0.306 nan 8.360 nan 0.000 0.500 222 N N 0.324 119.069 118.700 0.076 0.000 2.780 222 N HA -0.191 4.546 4.740 -0.004 0.000 0.248 222 N C 0.121 175.683 175.510 0.087 0.000 1.102 222 N CA 0.794 53.930 53.050 0.143 0.000 0.697 222 N CB -0.706 37.877 38.487 0.160 0.000 1.028 222 N HN 0.155 nan 8.380 nan 0.000 0.554 223 K N -0.769 119.655 120.400 0.040 0.000 2.225 223 K HA 0.193 4.511 4.320 -0.004 0.000 0.204 223 K C 1.680 178.293 176.600 0.022 0.000 1.047 223 K CA 0.502 56.809 56.287 0.033 0.000 0.970 223 K CB -0.064 32.453 32.500 0.028 0.000 0.939 223 K HN 0.118 nan 8.250 nan 0.000 0.472 224 L N 1.167 122.385 121.223 -0.007 0.000 1.971 224 L HA -0.069 4.269 4.340 -0.004 0.000 0.215 224 L C 0.297 177.177 176.870 0.016 0.000 1.072 224 L CA 1.856 56.690 54.840 -0.010 0.000 0.758 224 L CB 0.034 42.066 42.059 -0.046 0.000 0.889 224 L HN 0.043 nan 8.230 nan 0.000 0.433 225 L N 0.433 121.678 121.223 0.036 0.000 2.454 225 L HA 0.389 4.726 4.340 -0.004 0.000 0.258 225 L C -2.340 174.650 176.870 0.200 0.000 1.025 225 L CA -1.703 53.200 54.840 0.105 0.000 0.901 225 L CB 1.313 43.448 42.059 0.128 0.000 1.210 225 L HN -0.005 nan 8.230 nan 0.000 0.457 226 P HA 0.229 nan 4.420 nan 0.000 0.271 226 P C -0.916 176.452 177.300 0.112 0.000 1.220 226 P CA 0.074 63.263 63.100 0.149 0.000 0.768 226 P CB 0.743 32.493 31.700 0.084 0.000 0.848 227 L N 2.272 123.542 121.223 0.080 0.000 2.346 227 L HA 0.405 4.743 4.340 -0.004 0.000 0.274 227 L C 1.887 178.738 176.870 -0.033 0.000 1.007 227 L CA -0.869 53.944 54.840 -0.044 0.000 0.818 227 L CB 1.986 43.895 42.059 -0.249 0.000 1.284 227 L HN 0.187 nan 8.230 nan 0.000 0.424 228 R N 1.398 121.877 120.500 -0.036 0.000 2.083 228 R HA -0.079 4.258 4.340 -0.004 0.000 0.237 228 R C 1.809 178.090 176.300 -0.032 0.000 1.137 228 R CA 2.076 58.162 56.100 -0.023 0.000 0.951 228 R CB -0.536 29.751 30.300 -0.022 0.000 0.851 228 R HN 0.698 nan 8.270 nan 0.000 0.434 229 R N -0.890 119.574 120.500 -0.061 0.000 2.275 229 R HA 0.233 4.571 4.340 -0.004 0.000 0.199 229 R C 1.330 177.587 176.300 -0.071 0.000 0.989 229 R CA 0.514 56.577 56.100 -0.062 0.000 1.016 229 R CB 0.088 30.343 30.300 -0.074 0.000 0.918 229 R HN 0.641 nan 8.270 nan 0.000 0.473 230 G N 0.184 108.922 108.800 -0.104 0.000 2.693 230 G HA2 -0.306 3.652 3.960 -0.004 0.000 0.226 230 G HA3 -0.306 3.652 3.960 -0.004 0.000 0.226 230 G C -1.069 173.697 174.900 -0.222 0.000 1.354 230 G CA -0.641 44.414 45.100 -0.075 0.000 0.873 230 G HN 0.209 nan 8.290 nan 0.000 0.562 231 Y N -1.363 118.933 120.300 -0.008 0.000 2.393 231 Y HA 0.587 5.135 4.550 -0.004 0.000 0.341 231 Y C 0.509 176.390 175.900 -0.031 0.000 0.988 231 Y CA -0.838 57.250 58.100 -0.019 0.000 1.078 231 Y CB 2.479 40.922 38.460 -0.029 0.000 1.203 231 Y HN 0.461 nan 8.280 nan 0.000 0.453 232 V N 2.613 122.596 119.914 0.115 0.000 2.409 232 V HA 0.657 4.775 4.120 -0.004 0.000 0.291 232 V C 0.286 176.381 176.094 0.002 0.000 1.020 232 V CA -0.919 61.411 62.300 0.051 0.000 0.848 232 V CB 1.489 33.369 31.823 0.096 0.000 0.990 232 V HN 0.954 nan 8.190 nan 0.000 0.430 233 G N 3.183 111.902 108.800 -0.135 0.000 2.377 233 G HA2 0.651 4.609 3.960 -0.004 0.000 0.299 233 G HA3 0.651 4.609 3.960 -0.004 0.000 0.299 233 G C -0.504 174.415 174.900 0.032 0.000 1.150 233 G CA -0.285 44.757 45.100 -0.097 0.000 0.847 233 G HN 1.045 nan 8.290 nan 0.000 0.501 234 V N -0.743 119.300 119.914 0.215 0.000 3.130 234 V HA 0.836 4.954 4.120 -0.004 0.000 0.310 234 V C -0.786 175.375 176.094 0.111 0.000 1.158 234 V CA -1.090 61.356 62.300 0.243 0.000 1.029 234 V CB 1.956 33.831 31.823 0.087 0.000 1.057 234 V HN 0.579 nan 8.190 nan 0.000 0.436 235 V N 3.133 123.043 119.914 -0.006 0.000 2.445 235 V HA 0.504 4.622 4.120 -0.004 0.000 0.283 235 V C -0.518 175.496 176.094 -0.134 0.000 1.014 235 V CA -0.489 61.671 62.300 -0.234 0.000 0.852 235 V CB 1.013 32.485 31.823 -0.586 0.000 1.021 235 V HN 0.998 nan 8.190 nan 0.000 0.435 236 N N 2.915 121.543 118.700 -0.120 0.000 2.447 236 N HA 0.504 5.242 4.740 -0.004 0.000 0.271 236 N C 0.113 175.566 175.510 -0.095 0.000 1.226 236 N CA -0.784 52.211 53.050 -0.091 0.000 0.980 236 N CB 1.075 39.507 38.487 -0.091 0.000 1.206 236 N HN 0.464 nan 8.380 nan 0.000 0.558 237 R N 0.177 120.634 120.500 -0.073 0.000 2.570 237 R HA 0.078 4.416 4.340 -0.004 0.000 0.277 237 R C 0.793 177.054 176.300 -0.065 0.000 1.039 237 R CA -0.057 56.006 56.100 -0.062 0.000 1.065 237 R CB 0.226 30.497 30.300 -0.048 0.000 0.964 237 R HN 0.670 nan 8.270 nan 0.000 0.428 238 S N 1.347 117.012 115.700 -0.058 0.000 2.634 238 S HA -0.023 4.445 4.470 -0.004 0.000 0.261 238 S C 1.022 175.598 174.600 -0.041 0.000 1.271 238 S CA -0.679 57.490 58.200 -0.052 0.000 0.985 238 S CB 1.265 64.438 63.200 -0.045 0.000 0.968 238 S HN 0.680 nan 8.310 nan 0.000 0.568 239 Q N 0.723 120.501 119.800 -0.036 0.000 2.224 239 Q HA 0.000 4.338 4.340 -0.004 0.000 0.203 239 Q C 2.292 178.278 176.000 -0.023 0.000 0.970 239 Q CA 2.298 58.084 55.803 -0.029 0.000 0.865 239 Q CB -0.945 27.778 28.738 -0.026 0.000 0.922 239 Q HN 0.872 nan 8.270 nan 0.000 0.445 240 K N 0.388 120.775 120.400 -0.021 0.000 2.057 240 K HA -0.130 4.188 4.320 -0.004 0.000 0.206 240 K C 1.691 178.282 176.600 -0.016 0.000 1.050 240 K CA 1.627 57.905 56.287 -0.016 0.000 0.935 240 K CB -1.003 31.489 32.500 -0.014 0.000 0.715 240 K HN 0.418 nan 8.250 nan 0.000 0.439 241 D N 0.289 120.677 120.400 -0.020 0.000 2.117 241 D HA -0.053 4.585 4.640 -0.004 0.000 0.197 241 D C 1.895 178.184 176.300 -0.018 0.000 0.987 241 D CA 1.214 55.202 54.000 -0.020 0.000 0.829 241 D CB -0.108 40.675 40.800 -0.027 0.000 0.961 241 D HN 0.501 nan 8.370 nan 0.000 0.460 242 I N 0.985 121.542 120.570 -0.022 0.000 2.193 242 I HA -0.197 3.970 4.170 -0.004 0.000 0.240 242 I C 1.859 177.969 176.117 -0.012 0.000 1.084 242 I CA 0.990 62.279 61.300 -0.020 0.000 1.365 242 I CB -0.017 37.966 38.000 -0.028 0.000 1.064 242 I HN -0.191 nan 8.210 nan 0.000 0.410 243 D N 0.650 121.043 120.400 -0.012 0.000 2.178 243 D HA -0.112 4.526 4.640 -0.004 0.000 0.201 243 D C 1.900 178.197 176.300 -0.003 0.000 0.980 243 D CA 1.364 55.360 54.000 -0.007 0.000 0.842 243 D CB -0.283 40.513 40.800 -0.008 0.000 0.948 243 D HN 0.396 nan 8.370 nan 0.000 0.472 244 G N -0.957 107.840 108.800 -0.005 0.000 3.371 244 G HA2 0.236 4.194 3.960 -0.004 0.000 0.248 244 G HA3 0.236 4.194 3.960 -0.004 0.000 0.248 244 G C 0.626 175.525 174.900 -0.001 0.000 1.161 244 G CA 0.389 45.488 45.100 -0.002 0.000 0.796 244 G HN 0.344 nan 8.290 nan 0.000 0.539 245 K N 0.451 120.851 120.400 -0.001 0.000 3.490 245 K HA -0.268 4.049 4.320 -0.004 0.000 0.273 245 K C 0.364 176.963 176.600 -0.001 0.000 0.916 245 K CA 1.615 57.903 56.287 0.002 0.000 0.718 245 K CB -2.400 30.105 32.500 0.008 0.000 1.477 245 K HN 0.732 nan 8.250 nan 0.000 0.452 246 K N 1.182 121.578 120.400 -0.006 0.000 2.298 246 K HA 0.167 4.484 4.320 -0.004 0.000 0.280 246 K C -0.176 176.418 176.600 -0.010 0.000 1.032 246 K CA -0.514 55.768 56.287 -0.008 0.000 0.958 246 K CB 0.602 33.095 32.500 -0.012 0.000 0.978 246 K HN 0.545 nan 8.250 nan 0.000 0.472 247 D N 3.403 123.797 120.400 -0.011 0.000 2.423 247 D HA -0.060 4.578 4.640 -0.004 0.000 0.238 247 D C 1.525 177.814 176.300 -0.019 0.000 1.142 247 D CA -0.055 53.935 54.000 -0.017 0.000 0.884 247 D CB 0.755 41.544 40.800 -0.018 0.000 1.199 247 D HN 0.410 nan 8.370 nan 0.000 0.438 248 I N 2.619 123.173 120.570 -0.027 0.000 2.315 248 I HA -0.239 3.929 4.170 -0.004 0.000 0.248 248 I C 2.466 178.572 176.117 -0.018 0.000 1.117 248 I CA 0.802 62.088 61.300 -0.023 0.000 1.404 248 I CB -0.895 37.089 38.000 -0.028 0.000 1.071 248 I HN 0.320 nan 8.210 nan 0.000 0.419 249 K N 1.248 121.631 120.400 -0.029 0.000 2.032 249 K HA -0.113 4.205 4.320 -0.004 0.000 0.209 249 K C 2.258 178.855 176.600 -0.004 0.000 1.048 249 K CA 1.368 57.643 56.287 -0.021 0.000 0.927 249 K CB -0.706 31.774 32.500 -0.034 0.000 0.712 249 K HN 0.480 nan 8.250 nan 0.000 0.441 250 A N 0.208 123.024 122.820 -0.006 0.000 1.972 250 A HA 0.136 4.454 4.320 -0.004 0.000 0.219 250 A C 2.477 180.063 177.584 0.003 0.000 1.169 250 A CA 1.955 53.992 52.037 0.000 0.000 0.635 250 A CB -0.926 18.072 19.000 -0.003 0.000 0.810 250 A HN 0.674 nan 8.150 nan 0.000 0.446 251 A N -0.959 121.860 122.820 -0.003 0.000 1.929 251 A HA -0.020 4.298 4.320 -0.004 0.000 0.216 251 A C 2.129 179.719 177.584 0.010 0.000 1.176 251 A CA 1.660 53.693 52.037 -0.006 0.000 0.628 251 A CB -0.413 18.577 19.000 -0.017 0.000 0.816 251 A HN 0.403 nan 8.150 nan 0.000 0.444 252 M N -0.765 118.849 119.600 0.023 0.000 2.229 252 M HA -0.034 4.444 4.480 -0.004 0.000 0.264 252 M C 2.189 178.526 176.300 0.061 0.000 1.063 252 M CA 1.103 56.432 55.300 0.049 0.000 1.114 252 M CB -1.236 31.394 32.600 0.049 0.000 1.387 252 M HN 0.519 nan 8.290 nan 0.000 0.420 253 L N 0.271 121.520 121.223 0.044 0.000 2.017 253 L HA -0.143 4.195 4.340 -0.004 0.000 0.208 253 L C 2.527 179.431 176.870 0.056 0.000 1.073 253 L CA 1.550 56.418 54.840 0.047 0.000 0.745 253 L CB -0.399 41.679 42.059 0.031 0.000 0.894 253 L HN 0.251 nan 8.230 nan 0.000 0.432 254 A N -0.934 121.911 122.820 0.041 0.000 1.969 254 A HA -0.256 4.062 4.320 -0.004 0.000 0.218 254 A C 2.239 179.858 177.584 0.059 0.000 1.169 254 A CA 1.744 53.807 52.037 0.043 0.000 0.635 254 A CB -0.595 18.414 19.000 0.015 0.000 0.810 254 A HN 0.604 nan 8.150 nan 0.000 0.445 255 E N -0.501 119.727 120.200 0.047 0.000 2.072 255 E HA -0.241 4.106 4.350 -0.004 0.000 0.191 255 E C 2.232 178.943 176.600 0.185 0.000 0.985 255 E CA 1.277 57.709 56.400 0.054 0.000 0.801 255 E CB -0.065 29.689 29.700 0.091 0.000 0.750 255 E HN 0.427 nan 8.360 nan 0.000 0.452 256 R N 1.406 122.022 120.500 0.193 0.000 2.092 256 R HA -0.072 4.266 4.340 -0.004 0.000 0.231 256 R C 2.172 178.583 176.300 0.184 0.000 1.119 256 R CA 1.650 57.882 56.100 0.220 0.000 0.970 256 R CB -0.246 30.143 30.300 0.148 0.000 0.864 256 R HN 0.018 nan 8.270 nan 0.000 0.440 257 K N -0.941 119.539 120.400 0.133 0.000 2.057 257 K HA -0.154 4.164 4.320 -0.004 0.000 0.206 257 K C 1.883 178.546 176.600 0.105 0.000 1.050 257 K CA 1.477 57.825 56.287 0.102 0.000 0.935 257 K CB -0.310 32.237 32.500 0.078 0.000 0.715 257 K HN 0.200 nan 8.250 nan 0.000 0.439 258 F N 0.679 120.599 119.950 -0.051 0.000 2.069 258 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 258 F C 1.641 177.395 175.800 -0.077 0.000 1.113 258 F CA 1.730 59.650 58.000 -0.132 0.000 1.214 258 F CB -0.337 38.461 39.000 -0.336 0.000 0.978 258 F HN -0.026 nan 8.300 nan 0.000 0.474 259 F N -0.079 120.039 119.950 0.279 0.000 2.259 259 F HA -0.121 4.403 4.527 -0.004 0.000 0.298 259 F C 2.109 177.967 175.800 0.097 0.000 1.088 259 F CA 0.734 58.849 58.000 0.191 0.000 1.358 259 F CB -0.459 38.644 39.000 0.173 0.000 1.040 259 F HN -0.049 nan 8.300 nan 0.000 0.505 260 L N -1.250 120.105 121.223 0.219 0.000 2.179 260 L HA -0.133 4.205 4.340 -0.004 0.000 0.208 260 L C 2.246 179.153 176.870 0.062 0.000 1.096 260 L CA 0.851 55.768 54.840 0.128 0.000 0.779 260 L CB -0.476 41.643 42.059 0.101 0.000 0.922 260 L HN 0.020 nan 8.230 nan 0.000 0.443 261 S N -2.644 113.060 115.700 0.007 0.000 2.421 261 S HA -0.035 4.433 4.470 -0.004 0.000 0.224 261 S C 0.904 175.427 174.600 -0.127 0.000 1.035 261 S CA -0.024 58.138 58.200 -0.064 0.000 0.953 261 S CB -0.188 62.958 63.200 -0.090 0.000 0.810 261 S HN 0.328 nan 8.310 nan 0.000 0.497 262 H N 3.279 122.190 119.070 -0.266 0.000 3.091 262 H HA 0.080 4.634 4.556 -0.004 0.000 0.289 262 H C -2.025 173.176 175.328 -0.212 0.000 0.995 262 H CA -1.379 54.463 56.048 -0.344 0.000 1.461 262 H CB 1.025 30.473 29.762 -0.523 0.000 1.510 262 H HN 0.049 nan 8.280 nan 0.000 0.546 263 P HA -0.108 nan 4.420 nan 0.000 0.219 263 P C 0.997 178.307 177.300 0.016 0.000 1.146 263 P CA 1.538 64.600 63.100 -0.064 0.000 0.808 263 P CB 0.250 31.872 31.700 -0.131 0.000 0.779 264 A N -2.045 120.787 122.820 0.020 0.000 2.067 264 A HA -0.072 4.246 4.320 -0.004 0.000 0.217 264 A C 1.345 178.922 177.584 -0.012 0.000 1.156 264 A CA 0.969 52.938 52.037 -0.113 0.000 0.683 264 A CB -1.168 17.607 19.000 -0.375 0.000 0.808 264 A HN 0.272 nan 8.150 nan 0.000 0.455 265 Y N -2.272 118.157 120.300 0.215 0.000 2.453 265 Y HA 0.247 4.795 4.550 -0.004 0.000 0.247 265 Y C 1.984 177.924 175.900 0.067 0.000 1.124 265 Y CA -0.112 58.044 58.100 0.094 0.000 1.243 265 Y CB 0.130 38.676 38.460 0.144 0.000 1.213 265 Y HN 0.206 nan 8.280 nan 0.000 0.523 266 R N 1.511 122.165 120.500 0.257 0.000 2.119 266 R HA -0.231 4.107 4.340 -0.004 0.000 0.246 266 R C 2.100 178.486 176.300 0.144 0.000 1.146 266 R CA 2.335 58.543 56.100 0.180 0.000 0.962 266 R CB -0.509 29.869 30.300 0.131 0.000 0.863 266 R HN 0.530 nan 8.270 nan 0.000 0.442 267 H N 0.294 119.404 119.070 0.066 0.000 2.545 267 H HA -0.064 4.490 4.556 -0.004 0.000 0.282 267 H C 1.433 176.778 175.328 0.029 0.000 1.020 267 H CA 1.340 57.412 56.048 0.040 0.000 1.243 267 H CB -0.171 29.609 29.762 0.031 0.000 1.377 267 H HN 0.574 nan 8.280 nan 0.000 0.581 268 I N -3.261 117.068 120.570 -0.401 0.000 4.102 268 I HA 0.546 4.713 4.170 -0.004 0.000 0.325 268 I C 1.929 177.904 176.117 -0.236 0.000 1.471 268 I CA -0.117 60.983 61.300 -0.333 0.000 1.133 268 I CB 0.549 38.290 38.000 -0.431 0.000 1.184 268 I HN 0.042 nan 8.210 nan 0.000 0.451 269 A N 1.345 124.096 122.820 -0.115 0.000 2.032 269 A HA -0.200 4.118 4.320 -0.004 0.000 0.221 269 A C 1.686 179.186 177.584 -0.140 0.000 1.165 269 A CA 2.180 54.180 52.037 -0.061 0.000 0.645 269 A CB -0.537 18.518 19.000 0.091 0.000 0.807 269 A HN 0.484 nan 8.150 nan 0.000 0.453 270 D N -1.304 119.005 120.400 -0.152 0.000 2.347 270 D HA 0.015 4.652 4.640 -0.004 0.000 0.213 270 D C 1.796 177.859 176.300 -0.396 0.000 0.985 270 D CA 0.473 54.371 54.000 -0.171 0.000 0.879 270 D CB -0.099 40.643 40.800 -0.095 0.000 0.919 270 D HN 0.351 nan 8.370 nan 0.000 0.526 271 R N -0.564 119.616 120.500 -0.534 0.000 2.362 271 R HA 0.182 4.519 4.340 -0.004 0.000 0.227 271 R C 0.089 175.921 176.300 -0.780 0.000 0.905 271 R CA 0.030 55.586 56.100 -0.908 0.000 1.067 271 R CB 0.458 30.499 30.300 -0.433 0.000 1.078 271 R HN 0.071 nan 8.270 nan 0.000 0.516 272 M N -0.508 118.741 119.600 -0.584 0.000 2.724 272 M HA 0.451 4.929 4.480 -0.004 0.000 0.310 272 M C 0.339 176.402 176.300 -0.395 0.000 1.217 272 M CA -0.421 54.479 55.300 -0.666 0.000 0.894 272 M CB 1.509 33.277 32.600 -1.386 0.000 1.719 272 M HN 0.215 nan 8.290 nan 0.000 0.479 273 G N 0.678 109.293 108.800 -0.307 0.000 2.619 273 G HA2 -0.127 3.831 3.960 -0.004 0.000 0.686 273 G HA3 -0.127 3.831 3.960 -0.004 0.000 0.686 273 G C 0.123 175.103 174.900 0.133 0.000 1.256 273 G CA -0.273 44.877 45.100 0.083 0.000 0.826 273 G HN 0.667 nan 8.290 nan 0.000 0.619 274 T N 1.487 116.145 114.554 0.173 0.000 2.821 274 T HA 0.004 4.352 4.350 -0.004 0.000 0.267 274 T C -0.103 174.719 174.700 0.203 0.000 1.046 274 T CA 2.344 64.571 62.100 0.213 0.000 1.139 274 T CB -0.625 68.360 68.868 0.195 0.000 0.871 274 T HN 0.408 nan 8.240 nan 0.000 0.454 275 P HA -0.112 nan 4.420 nan 0.000 0.217 275 P C 1.384 178.717 177.300 0.056 0.000 1.150 275 P CA 0.980 64.132 63.100 0.086 0.000 0.832 275 P CB -0.168 31.582 31.700 0.084 0.000 0.787 276 H N -0.125 118.949 119.070 0.006 0.000 2.321 276 H HA -0.110 4.444 4.556 -0.004 0.000 0.300 276 H C 1.858 177.172 175.328 -0.023 0.000 1.087 276 H CA 1.218 57.253 56.048 -0.023 0.000 1.319 276 H CB -0.584 29.148 29.762 -0.049 0.000 1.379 276 H HN -0.075 nan 8.280 nan 0.000 0.501 277 L N 1.487 122.663 121.223 -0.078 0.000 2.012 277 L HA -0.204 4.134 4.340 -0.004 0.000 0.210 277 L C 2.727 179.509 176.870 -0.146 0.000 1.073 277 L CA 1.851 56.650 54.840 -0.070 0.000 0.748 277 L CB -0.831 41.320 42.059 0.152 0.000 0.891 277 L HN 0.310 nan 8.230 nan 0.000 0.431 278 Q N -0.790 118.903 119.800 -0.179 0.000 2.124 278 Q HA -0.242 4.096 4.340 -0.004 0.000 0.202 278 Q C 2.322 178.149 176.000 -0.289 0.000 0.977 278 Q CA 2.463 58.016 55.803 -0.416 0.000 0.850 278 Q CB -0.096 28.398 28.738 -0.407 0.000 0.901 278 Q HN 0.637 nan 8.270 nan 0.000 0.429 279 K N -0.333 119.939 120.400 -0.213 0.000 2.148 279 K HA -0.057 4.260 4.320 -0.004 0.000 0.204 279 K C 1.825 178.301 176.600 -0.208 0.000 1.050 279 K CA 1.378 57.559 56.287 -0.177 0.000 0.942 279 K CB -0.851 31.575 32.500 -0.123 0.000 0.724 279 K HN 0.129 nan 8.250 nan 0.000 0.446 280 V N 1.213 120.950 119.914 -0.294 0.000 2.379 280 V HA -0.141 3.977 4.120 -0.004 0.000 0.245 280 V C 2.492 178.482 176.094 -0.174 0.000 1.044 280 V CA 1.430 63.575 62.300 -0.259 0.000 1.036 280 V CB -0.294 31.320 31.823 -0.347 0.000 0.664 280 V HN 0.506 nan 8.190 nan 0.000 0.453 281 L N 0.141 121.254 121.223 -0.183 0.000 2.093 281 L HA -0.163 4.175 4.340 -0.004 0.000 0.208 281 L C 2.339 179.123 176.870 -0.143 0.000 1.085 281 L CA 1.873 56.620 54.840 -0.154 0.000 0.755 281 L CB -0.629 41.315 42.059 -0.192 0.000 0.904 281 L HN 0.426 nan 8.230 nan 0.000 0.435 282 N N -0.698 117.905 118.700 -0.161 0.000 2.250 282 N HA -0.165 4.573 4.740 -0.004 0.000 0.181 282 N C 1.930 177.383 175.510 -0.096 0.000 1.017 282 N CA 0.732 53.706 53.050 -0.128 0.000 0.866 282 N CB 0.139 38.546 38.487 -0.134 0.000 0.985 282 N HN 0.022 nan 8.380 nan 0.000 0.429 283 Q N -1.025 118.717 119.800 -0.096 0.000 2.291 283 Q HA -0.132 4.205 4.340 -0.004 0.000 0.206 283 Q C 2.523 178.487 176.000 -0.061 0.000 0.976 283 Q CA 1.900 57.660 55.803 -0.072 0.000 0.875 283 Q CB -0.903 27.791 28.738 -0.074 0.000 0.927 283 Q HN 0.868 nan 8.270 nan 0.000 0.450 284 Q N -0.490 119.270 119.800 -0.066 0.000 2.137 284 Q HA 0.154 4.491 4.340 -0.004 0.000 0.198 284 Q C 2.273 178.245 176.000 -0.046 0.000 0.960 284 Q CA 1.645 57.416 55.803 -0.053 0.000 0.847 284 Q CB -1.194 27.511 28.738 -0.055 0.000 0.915 284 Q HN 0.717 nan 8.270 nan 0.000 0.448 285 L N -0.039 121.153 121.223 -0.052 0.000 2.270 285 L HA 0.219 4.557 4.340 -0.004 0.000 0.210 285 L C 2.156 179.001 176.870 -0.041 0.000 1.104 285 L CA 1.620 56.433 54.840 -0.046 0.000 0.804 285 L CB -1.173 40.853 42.059 -0.054 0.000 0.937 285 L HN 0.471 nan 8.230 nan 0.000 0.450 286 T N 0.000 114.527 114.554 -0.044 0.000 3.816 286 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 286 T CA 0.000 62.077 62.100 -0.038 0.000 1.349 286 T CB 0.000 68.843 68.868 -0.041 0.000 0.612 286 T HN 0.000 nan 8.240 nan 0.000 0.658