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 3l7z_1_A DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXPDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKXXXXXXXX XXVVGKLPLN YPVVTISVAK DATA SEQUENCE VDKYLVVDPD LDEESIMDAK ISFSYTPDLK IVGIQKSGKG SMSLQDIDQA DATA SEQUENCE ENTARSTAVK LLEELKKHLG I VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 S N 1.661 117.357 115.700 -0.006 0.000 2.485 2 S HA 0.680 4.857 4.470 -0.488 0.000 0.312 2 S C -1.112 173.483 174.600 -0.007 0.000 1.102 2 S CA -0.175 58.021 58.200 -0.007 0.000 1.066 2 S CB -0.543 62.653 63.200 -0.006 0.000 1.102 2 S HN 0.442 nan 8.310 nan 0.000 0.519 3 S N 3.314 119.009 115.700 -0.009 0.000 2.621 3 S HA 0.444 4.621 4.470 -0.488 0.000 0.302 3 S C -0.201 174.392 174.600 -0.010 0.000 1.093 3 S CA -0.860 57.335 58.200 -0.009 0.000 1.017 3 S CB 1.514 64.708 63.200 -0.009 0.000 1.077 3 S HN 0.686 nan 8.310 nan 0.000 0.517 4 T N 4.182 118.730 114.554 -0.009 0.000 2.831 4 T HA 0.163 4.220 4.350 -0.488 0.000 0.291 4 T C -2.278 172.413 174.700 -0.014 0.000 0.981 4 T CA -0.493 61.601 62.100 -0.010 0.000 1.174 4 T CB -0.603 68.260 68.868 -0.008 0.000 0.929 4 T HN 0.321 nan 8.240 nan 0.000 0.532 5 P HA 0.057 nan 4.420 nan 0.000 0.260 5 P C 0.751 178.038 177.300 -0.022 0.000 1.185 5 P CA -0.024 63.061 63.100 -0.024 0.000 0.763 5 P CB 0.524 32.205 31.700 -0.031 0.000 0.776 6 S N 2.033 117.720 115.700 -0.022 0.000 2.406 6 S HA -0.025 4.152 4.470 -0.488 0.000 0.224 6 S C 0.907 175.495 174.600 -0.021 0.000 1.030 6 S CA 0.239 58.428 58.200 -0.018 0.000 0.958 6 S CB -0.438 62.752 63.200 -0.016 0.000 0.811 6 S HN 0.309 nan 8.310 nan 0.000 0.489 7 N N 2.576 121.260 118.700 -0.027 0.000 2.401 7 N HA 0.209 4.656 4.740 -0.488 0.000 0.255 7 N C 0.944 176.434 175.510 -0.033 0.000 1.110 7 N CA -0.104 52.928 53.050 -0.029 0.000 0.949 7 N CB 1.104 39.570 38.487 -0.034 0.000 1.110 7 N HN 0.695 nan 8.380 nan 0.000 0.490 8 Q N 1.702 121.487 119.800 -0.025 0.000 2.471 8 Q HA 0.130 4.177 4.340 -0.488 0.000 0.241 8 Q C 0.158 176.146 176.000 -0.019 0.000 0.886 8 Q CA -0.116 55.674 55.803 -0.022 0.000 0.953 8 Q CB 0.267 28.997 28.738 -0.014 0.000 1.108 8 Q HN 0.450 nan 8.270 nan 0.000 0.575 9 N N 0.352 119.041 118.700 -0.017 0.000 2.929 9 N HA -0.192 4.255 4.740 -0.488 0.000 0.234 9 N C -0.803 174.703 175.510 -0.008 0.000 0.908 9 N CA 1.126 54.167 53.050 -0.014 0.000 0.993 9 N CB -0.793 37.684 38.487 -0.018 0.000 1.075 9 N HN 0.446 nan 8.380 nan 0.000 0.603 10 I N -0.315 120.252 120.570 -0.006 0.000 8.553 10 I HA -0.283 3.594 4.170 -0.488 0.000 0.126 10 I C 0.202 176.319 176.117 -0.000 0.000 1.776 10 I CA 0.910 62.209 61.300 -0.003 0.000 2.157 10 I CB -0.288 37.710 38.000 -0.003 0.000 3.704 10 I HN 0.305 nan 8.210 nan 0.000 0.205 11 I N 9.378 129.949 120.570 0.003 0.000 2.339 11 I HA 0.611 4.489 4.170 -0.488 0.000 0.290 11 I C -2.066 174.052 176.117 0.002 0.000 0.994 11 I CA -2.082 59.220 61.300 0.004 0.000 1.191 11 I CB 1.036 39.042 38.000 0.010 0.000 1.343 11 I HN 0.299 nan 8.210 nan 0.000 0.458 12 P HA 0.127 nan 4.420 nan 0.000 0.264 12 P C 0.738 178.037 177.300 -0.002 0.000 1.193 12 P CA 0.017 63.115 63.100 -0.003 0.000 0.763 12 P CB 0.603 32.299 31.700 -0.007 0.000 0.810 13 I N 3.224 123.794 120.570 -0.000 0.000 2.454 13 I HA -0.176 3.701 4.170 -0.488 0.000 0.254 13 I C 1.814 177.929 176.117 -0.003 0.000 1.156 13 I CA 1.242 62.543 61.300 0.002 0.000 1.433 13 I CB -0.143 37.859 38.000 0.004 0.000 1.082 13 I HN 0.413 nan 8.210 nan 0.000 0.432 14 I N -0.325 120.241 120.570 -0.007 0.000 2.500 14 I HA -0.236 3.641 4.170 -0.488 0.000 0.252 14 I C 2.425 178.529 176.117 -0.023 0.000 1.142 14 I CA 0.838 62.130 61.300 -0.013 0.000 1.451 14 I CB -0.283 37.710 38.000 -0.012 0.000 1.093 14 I HN 0.140 nan 8.210 nan 0.000 0.430 15 K N 1.511 121.898 120.400 -0.022 0.000 2.025 15 K HA -0.246 3.781 4.320 -0.488 0.000 0.207 15 K C 2.233 178.804 176.600 -0.047 0.000 1.049 15 K CA 1.481 57.748 56.287 -0.034 0.000 0.933 15 K CB -0.028 32.457 32.500 -0.025 0.000 0.714 15 K HN 0.100 nan 8.250 nan 0.000 0.438 16 K N 1.007 121.389 120.400 -0.029 0.000 2.063 16 K HA -0.189 3.838 4.320 -0.488 0.000 0.208 16 K C 1.553 178.128 176.600 -0.042 0.000 1.048 16 K CA 1.867 58.139 56.287 -0.025 0.000 0.928 16 K CB 0.024 32.530 32.500 0.011 0.000 0.713 16 K HN 0.222 nan 8.250 nan 0.000 0.442 17 E N 0.129 120.311 120.200 -0.029 0.000 2.274 17 E HA -0.115 3.942 4.350 -0.488 0.000 0.194 17 E C 1.952 178.515 176.600 -0.061 0.000 0.996 17 E CA 1.255 57.640 56.400 -0.026 0.000 0.840 17 E CB 0.144 29.839 29.700 -0.009 0.000 0.772 17 E HN 0.474 nan 8.360 nan 0.000 0.491 18 S N 0.353 116.003 115.700 -0.084 0.000 2.425 18 S HA -0.022 4.156 4.470 -0.488 0.000 0.225 18 S C 2.015 176.496 174.600 -0.200 0.000 1.024 18 S CA 0.222 58.355 58.200 -0.111 0.000 0.951 18 S CB -0.264 62.884 63.200 -0.086 0.000 0.796 18 S HN 0.149 nan 8.310 nan 0.000 0.498 19 I N 1.579 121.997 120.570 -0.253 0.000 2.315 19 I HA -0.093 3.784 4.170 -0.488 0.000 0.248 19 I C 2.383 177.993 176.117 -0.846 0.000 1.117 19 I CA 0.826 61.831 61.300 -0.491 0.000 1.404 19 I CB -0.443 37.325 38.000 -0.388 0.000 1.071 19 I HN 0.198 nan 8.210 nan 0.000 0.419 20 V N 0.219 119.868 119.914 -0.441 0.000 2.427 20 V HA -0.238 3.590 4.120 -0.488 0.000 0.248 20 V C 2.483 178.473 176.094 -0.174 0.000 1.051 20 V CA 2.037 64.210 62.300 -0.211 0.000 1.048 20 V CB -0.385 31.483 31.823 0.075 0.000 0.666 20 V HN 0.382 nan 8.190 nan 0.000 0.456 21 S N 0.002 115.605 115.700 -0.161 0.000 2.402 21 S HA -0.034 4.143 4.470 -0.488 0.000 0.229 21 S C 1.836 176.354 174.600 -0.136 0.000 1.021 21 S CA 1.183 59.324 58.200 -0.098 0.000 0.974 21 S CB -0.234 62.924 63.200 -0.071 0.000 0.800 21 S HN 0.486 nan 8.310 nan 0.000 0.484 22 L N -0.024 121.052 121.223 -0.244 0.000 2.156 22 L HA -0.012 4.035 4.340 -0.488 0.000 0.208 22 L C 1.981 178.765 176.870 -0.143 0.000 1.095 22 L CA 0.819 55.535 54.840 -0.207 0.000 0.770 22 L CB -0.564 41.343 42.059 -0.255 0.000 0.914 22 L HN 0.229 nan 8.230 nan 0.000 0.439 23 F N 0.551 120.336 119.950 -0.276 0.000 2.171 23 F HA -0.211 4.018 4.527 -0.496 0.000 0.300 23 F C 2.562 178.054 175.800 -0.514 0.000 1.090 23 F CA 1.121 58.809 58.000 -0.520 0.000 1.293 23 F CB -0.863 37.547 39.000 -0.983 0.000 1.013 23 F HN 0.191 nan 8.300 nan 0.000 0.486 24 E N 0.864 120.978 120.200 -0.144 0.000 2.333 24 E HA -0.215 3.842 4.350 -0.488 0.000 0.198 24 E C 1.548 178.164 176.600 0.027 0.000 1.007 24 E CA 1.072 57.480 56.400 0.013 0.000 0.845 24 E CB -0.076 29.666 29.700 0.069 0.000 0.766 24 E HN 0.509 nan 8.360 nan 0.000 0.507 25 K N -1.727 118.670 120.400 -0.005 0.000 2.414 25 K HA 0.217 4.244 4.320 -0.488 0.000 0.204 25 K C 0.768 177.375 176.600 0.010 0.000 1.026 25 K CA 0.450 56.741 56.287 0.008 0.000 1.108 25 K CB 0.727 33.226 32.500 -0.001 0.000 0.855 25 K HN 0.076 nan 8.250 nan 0.000 0.517 26 G N 1.581 110.385 108.800 0.008 0.000 2.160 26 G HA2 -0.270 3.397 3.960 -0.488 0.000 0.251 26 G HA3 -0.270 3.397 3.960 -0.488 0.000 0.251 26 G C -0.235 174.683 174.900 0.029 0.000 1.008 26 G CA 0.595 45.705 45.100 0.016 0.000 0.724 26 G HN 0.495 nan 8.290 nan 0.000 0.514 27 I N -1.065 119.528 120.570 0.038 0.000 2.957 27 I HA 0.772 4.649 4.170 -0.488 0.000 0.310 27 I C 0.420 176.576 176.117 0.065 0.000 1.063 27 I CA -1.558 59.764 61.300 0.036 0.000 1.033 27 I CB 1.473 39.476 38.000 0.005 0.000 1.230 27 I HN 0.117 nan 8.210 nan 0.000 0.447 28 R N 1.848 122.380 120.500 0.052 0.000 2.923 28 R HA 0.315 4.362 4.340 -0.488 0.000 0.252 28 R C 0.510 176.799 176.300 -0.020 0.000 1.130 28 R CA -0.633 55.494 56.100 0.046 0.000 1.043 28 R CB 1.368 31.740 30.300 0.121 0.000 1.205 28 R HN 0.621 nan 8.270 nan 0.000 0.495 29 Q N 0.614 120.387 119.800 -0.045 0.000 2.124 29 Q HA -0.173 3.874 4.340 -0.488 0.000 0.202 29 Q C 0.705 176.692 176.000 -0.021 0.000 0.977 29 Q CA 1.837 57.611 55.803 -0.049 0.000 0.850 29 Q CB -0.169 28.532 28.738 -0.062 0.000 0.901 29 Q HN 0.624 nan 8.270 nan 0.000 0.429 30 D N -0.084 120.313 120.400 -0.004 0.000 2.363 30 D HA 0.013 4.360 4.640 -0.488 0.000 0.226 30 D C 1.181 177.485 176.300 0.006 0.000 1.020 30 D CA 0.940 54.942 54.000 0.003 0.000 0.892 30 D CB 0.213 41.020 40.800 0.010 0.000 0.900 30 D HN 0.525 nan 8.370 nan 0.000 0.531 31 G N 1.257 110.060 108.800 0.004 0.000 2.213 31 G HA2 -0.312 3.355 3.960 -0.488 0.000 0.236 31 G HA3 -0.312 3.355 3.960 -0.488 0.000 0.236 31 G C 0.434 175.342 174.900 0.014 0.000 0.991 31 G CA 0.225 45.329 45.100 0.005 0.000 0.629 31 G HN 0.750 nan 8.290 nan 0.000 0.517 32 R N 0.625 121.137 120.500 0.021 0.000 2.577 32 R HA 0.652 4.699 4.340 -0.488 0.000 0.269 32 R C 0.184 176.502 176.300 0.029 0.000 1.084 32 R CA -0.574 55.541 56.100 0.025 0.000 1.163 32 R CB 0.726 31.042 30.300 0.027 0.000 1.100 32 R HN -0.012 nan 8.270 nan 0.000 0.547 33 K N 1.460 121.875 120.400 0.025 0.000 2.149 33 K HA 0.071 4.098 4.320 -0.488 0.000 0.245 33 K C 1.393 178.001 176.600 0.013 0.000 1.024 33 K CA -0.207 56.093 56.287 0.022 0.000 0.899 33 K CB 0.453 32.963 32.500 0.018 0.000 1.038 33 K HN 0.640 nan 8.250 nan 0.000 0.496 34 L N 0.925 122.148 121.223 -0.000 0.000 2.353 34 L HA -0.157 3.890 4.340 -0.488 0.000 0.220 34 L C 1.789 178.634 176.870 -0.042 0.000 1.133 34 L CA 1.489 56.304 54.840 -0.042 0.000 0.798 34 L CB -0.612 41.404 42.059 -0.071 0.000 0.922 34 L HN 0.751 nan 8.230 nan 0.000 0.445 35 T N -6.501 108.045 114.554 -0.013 0.000 3.044 35 T HA 0.134 4.191 4.350 -0.488 0.000 0.260 35 T C 0.460 175.179 174.700 0.031 0.000 1.019 35 T CA -0.540 61.562 62.100 0.003 0.000 0.921 35 T CB 0.120 68.996 68.868 0.013 0.000 1.053 35 T HN -0.064 nan 8.240 nan 0.000 0.533 36 D N 1.424 121.840 120.400 0.026 0.000 2.345 36 D HA 0.335 4.682 4.640 -0.488 0.000 0.247 36 D C -0.601 175.731 176.300 0.054 0.000 1.108 36 D CA -0.234 53.805 54.000 0.064 0.000 0.894 36 D CB 0.562 41.392 40.800 0.050 0.000 1.203 36 D HN 0.243 nan 8.370 nan 0.000 0.430 37 Y N 0.825 121.131 120.300 0.010 0.000 2.298 37 Y HA 0.215 4.475 4.550 -0.485 0.000 0.329 37 Y C 1.407 177.312 175.900 0.009 0.000 1.293 37 Y CA -0.115 57.991 58.100 0.010 0.000 1.388 37 Y CB 0.825 39.290 38.460 0.008 0.000 1.309 37 Y HN 0.079 nan 8.280 nan 0.000 0.544 38 R N 2.027 122.620 120.500 0.154 0.000 2.615 38 R HA 0.223 4.270 4.340 -0.488 0.000 0.270 38 R C -2.441 173.929 176.300 0.117 0.000 1.081 38 R CA -1.648 54.511 56.100 0.098 0.000 1.154 38 R CB -0.214 30.117 30.300 0.053 0.000 1.063 38 R HN 0.370 nan 8.270 nan 0.000 0.519 39 P HA -0.084 nan 4.420 nan 0.000 0.261 39 P C -1.099 176.230 177.300 0.048 0.000 1.183 39 P CA 0.200 63.334 63.100 0.058 0.000 0.761 39 P CB 0.368 32.092 31.700 0.041 0.000 0.785 40 L N 3.215 124.463 121.223 0.042 0.000 2.325 40 L HA 0.720 4.767 4.340 -0.488 0.000 0.278 40 L C -0.279 176.570 176.870 -0.036 0.000 1.023 40 L CA -0.107 54.725 54.840 -0.014 0.000 0.811 40 L CB 1.915 43.942 42.059 -0.054 0.000 1.249 40 L HN 0.269 nan 8.230 nan 0.000 0.431 41 S N 4.918 120.544 115.700 -0.122 0.000 2.547 41 S HA 0.786 4.963 4.470 -0.488 0.000 0.281 41 S C -1.151 173.287 174.600 -0.271 0.000 1.118 41 S CA -0.565 57.562 58.200 -0.121 0.000 0.947 41 S CB 0.834 64.022 63.200 -0.020 0.000 1.053 41 S HN 0.538 nan 8.310 nan 0.000 0.482 42 I N 3.525 123.895 120.570 -0.332 0.000 2.500 42 I HA 0.297 4.174 4.170 -0.488 0.000 0.286 42 I C -0.666 175.450 176.117 -0.002 0.000 1.063 42 I CA -0.464 60.708 61.300 -0.214 0.000 1.062 42 I CB 2.429 40.231 38.000 -0.331 0.000 1.223 42 I HN 0.485 nan 8.210 nan 0.000 0.435 43 T N 7.018 121.564 114.554 -0.013 0.000 2.801 43 T HA 0.513 4.570 4.350 -0.488 0.000 0.306 43 T C 0.060 174.808 174.700 0.080 0.000 1.020 43 T CA -0.463 61.667 62.100 0.050 0.000 0.948 43 T CB 0.373 69.263 68.868 0.037 0.000 0.962 43 T HN 0.258 nan 8.240 nan 0.000 0.465 44 L N 2.636 123.913 121.223 0.091 0.000 2.417 44 L HA 0.324 4.372 4.340 -0.488 0.000 0.268 44 L C 0.968 177.903 176.870 0.108 0.000 1.158 44 L CA -0.334 54.560 54.840 0.091 0.000 0.819 44 L CB 0.088 42.193 42.059 0.076 0.000 1.112 44 L HN 0.703 nan 8.230 nan 0.000 0.458 45 D N 0.111 120.572 120.400 0.102 0.000 2.723 45 D HA -0.302 4.045 4.640 -0.488 0.000 0.236 45 D C 0.370 176.735 176.300 0.110 0.000 1.138 45 D CA 0.794 54.846 54.000 0.087 0.000 0.676 45 D CB -0.815 40.019 40.800 0.057 0.000 1.069 45 D HN 0.592 nan 8.370 nan 0.000 0.430 46 Y N 0.405 120.716 120.300 0.018 0.000 2.176 46 Y HA 0.324 4.582 4.550 -0.487 0.000 0.291 46 Y C 1.456 177.361 175.900 0.009 0.000 1.122 46 Y CA 1.318 59.427 58.100 0.015 0.000 1.128 46 Y CB -0.042 38.427 38.460 0.015 0.000 1.005 46 Y HN 0.249 nan 8.280 nan 0.000 0.509 47 A N 1.939 124.807 122.820 0.081 0.000 2.437 47 A HA 0.204 4.231 4.320 -0.488 0.000 0.303 47 A C 1.038 178.609 177.584 -0.021 0.000 1.324 47 A CA -0.542 51.486 52.037 -0.015 0.000 0.983 47 A CB 0.049 19.075 19.000 0.044 0.000 1.142 47 A HN 0.363 nan 8.150 nan 0.000 0.541 48 K N 2.019 122.380 120.400 -0.064 0.000 2.147 48 K HA -0.088 3.940 4.320 -0.488 0.000 0.205 48 K C 1.003 177.599 176.600 -0.006 0.000 1.049 48 K CA 1.361 57.628 56.287 -0.033 0.000 0.936 48 K CB 0.005 32.474 32.500 -0.052 0.000 0.722 48 K HN 0.678 nan 8.250 nan 0.000 0.446 49 K N 0.752 121.142 120.400 -0.016 0.000 2.487 49 K HA 0.119 4.146 4.320 -0.488 0.000 0.192 49 K C 0.541 177.150 176.600 0.015 0.000 1.027 49 K CA -0.161 56.123 56.287 -0.005 0.000 1.054 49 K CB 0.329 32.815 32.500 -0.024 0.000 0.824 49 K HN 0.034 nan 8.250 nan 0.000 0.510 50 A N 1.252 124.087 122.820 0.025 0.000 2.322 50 A HA 0.096 4.123 4.320 -0.488 0.000 0.269 50 A C 0.289 177.920 177.584 0.078 0.000 1.094 50 A CA -0.495 51.569 52.037 0.046 0.000 0.807 50 A CB 0.454 19.479 19.000 0.042 0.000 1.047 50 A HN 0.026 nan 8.150 nan 0.000 0.487 51 D N 0.604 121.064 120.400 0.100 0.000 2.144 51 D HA 0.142 4.489 4.640 -0.488 0.000 0.199 51 D C 0.882 177.206 176.300 0.039 0.000 0.984 51 D CA 2.184 56.250 54.000 0.109 0.000 0.834 51 D CB 0.005 40.868 40.800 0.104 0.000 0.955 51 D HN 0.755 nan 8.370 nan 0.000 0.465 52 G N -0.901 107.923 108.800 0.040 0.000 2.760 52 G HA2 0.504 4.171 3.960 -0.488 0.000 0.296 52 G HA3 0.504 4.171 3.960 -0.488 0.000 0.296 52 G C -1.048 173.885 174.900 0.055 0.000 1.427 52 G CA -0.379 44.742 45.100 0.034 0.000 1.109 52 G HN 0.110 nan 8.290 nan 0.000 0.553 53 S N -0.223 115.517 115.700 0.067 0.000 2.627 53 S HA 0.945 5.122 4.470 -0.488 0.000 0.283 53 S C -0.517 174.136 174.600 0.089 0.000 1.127 53 S CA -0.419 57.831 58.200 0.084 0.000 0.863 53 S CB 2.350 65.611 63.200 0.101 0.000 1.121 53 S HN 2.261 nan 8.310 nan 0.000 0.479 54 A N 0.883 123.753 122.820 0.082 0.000 2.466 54 A HA 0.644 4.671 4.320 -0.488 0.000 0.284 54 A C -1.468 176.120 177.584 0.006 0.000 1.049 54 A CA -0.527 51.540 52.037 0.049 0.000 0.760 54 A CB 1.104 20.124 19.000 0.034 0.000 1.274 54 A HN 1.100 nan 8.150 nan 0.000 0.412 55 L N 3.791 124.979 121.223 -0.057 0.000 2.259 55 L HA 0.617 4.664 4.340 -0.488 0.000 0.288 55 L C -0.901 175.873 176.870 -0.159 0.000 1.051 55 L CA -0.130 54.591 54.840 -0.198 0.000 0.824 55 L CB 1.157 42.868 42.059 -0.580 0.000 1.206 55 L HN 0.426 nan 8.230 nan 0.000 0.429 56 V N 5.775 125.617 119.914 -0.119 0.000 2.370 56 V HA 0.378 4.205 4.120 -0.488 0.000 0.279 56 V C -0.009 176.025 176.094 -0.100 0.000 1.029 56 V CA -0.653 61.580 62.300 -0.111 0.000 0.870 56 V CB 1.278 33.051 31.823 -0.085 0.000 0.984 56 V HN 0.627 nan 8.190 nan 0.000 0.451 57 K N 5.266 125.607 120.400 -0.098 0.000 2.389 57 K HA 0.533 4.560 4.320 -0.488 0.000 0.261 57 K C -1.119 175.453 176.600 -0.046 0.000 1.014 57 K CA -0.629 55.617 56.287 -0.067 0.000 0.920 57 K CB 1.628 34.093 32.500 -0.059 0.000 1.149 57 K HN 0.430 nan 8.250 nan 0.000 0.444 58 L N 3.093 124.299 121.223 -0.029 0.000 2.318 58 L HA 0.416 4.463 4.340 -0.488 0.000 0.277 58 L C 0.578 177.453 176.870 0.008 0.000 1.008 58 L CA 0.651 55.493 54.840 0.004 0.000 0.846 58 L CB 0.795 42.868 42.059 0.025 0.000 1.220 58 L HN 0.865 nan 8.230 nan 0.000 0.423 59 G N 3.651 112.462 108.800 0.019 0.000 2.602 59 G HA2 -0.425 3.242 3.960 -0.488 0.000 0.310 59 G HA3 -0.425 3.242 3.960 -0.488 0.000 0.310 59 G C 0.649 175.551 174.900 0.003 0.000 1.183 59 G CA 0.777 45.884 45.100 0.012 0.000 0.979 59 G HN 1.208 nan 8.290 nan 0.000 0.545 60 T N -1.985 112.569 114.554 -0.000 0.000 3.092 60 T HA 0.492 4.549 4.350 -0.488 0.000 0.258 60 T C 0.691 175.387 174.700 -0.007 0.000 1.031 60 T CA 1.158 63.259 62.100 0.002 0.000 0.925 60 T CB 0.293 69.169 68.868 0.013 0.000 1.036 60 T HN 0.737 nan 8.240 nan 0.000 0.544 61 T N 3.108 117.645 114.554 -0.027 0.000 2.780 61 T HA 0.532 4.589 4.350 -0.488 0.000 0.294 61 T C -0.546 174.129 174.700 -0.042 0.000 0.949 61 T CA -0.373 61.695 62.100 -0.053 0.000 1.074 61 T CB 0.989 69.799 68.868 -0.096 0.000 0.910 61 T HN 0.341 nan 8.240 nan 0.000 0.501 62 M N 4.214 123.794 119.600 -0.034 0.000 2.311 62 M HA 0.605 4.792 4.480 -0.488 0.000 0.325 62 M C -1.712 174.573 176.300 -0.025 0.000 1.061 62 M CA -0.686 54.592 55.300 -0.037 0.000 0.957 62 M CB 1.121 33.702 32.600 -0.031 0.000 1.646 62 M HN 0.344 nan 8.290 nan 0.000 0.434 63 V N 5.398 125.293 119.914 -0.032 0.000 2.623 63 V HA 0.531 4.358 4.120 -0.488 0.000 0.304 63 V C -1.349 174.747 176.094 0.003 0.000 1.054 63 V CA -0.809 61.491 62.300 -0.000 0.000 0.882 63 V CB 1.977 33.797 31.823 -0.005 0.000 1.002 63 V HN 0.784 nan 8.190 nan 0.000 0.424 64 L N 4.449 125.705 121.223 0.055 0.000 2.333 64 L HA 0.982 5.029 4.340 -0.488 0.000 0.280 64 L C -0.106 176.830 176.870 0.109 0.000 1.004 64 L CA -0.141 54.736 54.840 0.063 0.000 0.820 64 L CB 1.529 43.635 42.059 0.078 0.000 1.247 64 L HN 0.815 nan 8.230 nan 0.000 0.416 65 A N 3.334 126.207 122.820 0.088 0.000 2.356 65 A HA 0.905 4.932 4.320 -0.488 0.000 0.310 65 A C -0.379 177.255 177.584 0.083 0.000 1.075 65 A CA 0.011 52.108 52.037 0.101 0.000 0.746 65 A CB 1.363 20.419 19.000 0.093 0.000 1.221 65 A HN 0.936 nan 8.150 nan 0.000 0.443 66 G N 0.453 109.298 108.800 0.075 0.000 2.519 66 G HA2 0.676 4.343 3.960 -0.488 0.000 0.307 66 G HA3 0.676 4.343 3.960 -0.488 0.000 0.307 66 G C -0.384 174.566 174.900 0.083 0.000 1.266 66 G CA -0.072 45.065 45.100 0.062 0.000 0.970 66 G HN 1.172 nan 8.290 nan 0.000 0.481 67 T N -1.435 113.169 114.554 0.083 0.000 2.888 67 T HA 0.773 4.830 4.350 -0.488 0.000 0.284 67 T C -0.656 174.120 174.700 0.127 0.000 1.017 67 T CA -0.907 61.258 62.100 0.108 0.000 1.022 67 T CB 2.415 71.324 68.868 0.069 0.000 1.013 67 T HN 0.388 nan 8.240 nan 0.000 0.465 68 K N 1.409 121.929 120.400 0.199 0.000 2.535 68 K HA 0.653 4.680 4.320 -0.488 0.000 0.250 68 K C -1.789 175.007 176.600 0.326 0.000 0.948 68 K CA -0.597 55.827 56.287 0.227 0.000 0.796 68 K CB 1.395 34.002 32.500 0.180 0.000 1.216 68 K HN 0.499 nan 8.250 nan 0.000 0.432 69 L N 2.729 124.121 121.223 0.281 0.000 2.307 69 L HA 0.544 4.591 4.340 -0.488 0.000 0.284 69 L C -0.323 176.820 176.870 0.456 0.000 1.023 69 L CA -0.014 55.027 54.840 0.336 0.000 0.810 69 L CB 1.633 43.792 42.059 0.167 0.000 1.231 69 L HN 0.643 nan 8.230 nan 0.000 0.423 70 E N 2.618 123.102 120.200 0.474 0.000 2.416 70 E HA 0.552 4.609 4.350 -0.488 0.000 0.273 70 E C -1.249 175.451 176.600 0.167 0.000 0.935 70 E CA -0.814 55.785 56.400 0.333 0.000 0.784 70 E CB 2.638 32.530 29.700 0.319 0.000 1.301 70 E HN 0.334 nan 8.360 nan 0.000 0.454 71 I N 2.224 122.771 120.570 -0.039 0.000 2.337 71 I HA 0.259 4.136 4.170 -0.488 0.000 0.285 71 I C -0.418 175.629 176.117 -0.117 0.000 1.041 71 I CA -0.227 60.934 61.300 -0.232 0.000 1.199 71 I CB 0.461 38.230 38.000 -0.384 0.000 1.370 71 I HN 0.246 nan 8.210 nan 0.000 0.470 72 D N 5.862 126.198 120.400 -0.107 0.000 2.621 72 D HA 0.410 4.757 4.640 -0.488 0.000 0.255 72 D C -0.353 175.872 176.300 -0.126 0.000 1.122 72 D CA -0.648 53.302 54.000 -0.082 0.000 1.096 72 D CB 1.457 42.223 40.800 -0.056 0.000 1.282 72 D HN 0.296 nan 8.370 nan 0.000 0.619 73 K N 1.085 121.419 120.400 -0.110 0.000 2.156 73 K HA 0.447 4.474 4.320 -0.488 0.000 0.271 73 K C -2.586 173.896 176.600 -0.196 0.000 0.995 73 K CA -1.619 54.597 56.287 -0.119 0.000 0.890 73 K CB 1.101 33.563 32.500 -0.063 0.000 1.073 73 K HN 0.122 nan 8.250 nan 0.000 0.454 74 P HA 0.016 nan 4.420 nan 0.000 0.269 74 P C -0.658 176.534 177.300 -0.178 0.000 1.209 74 P CA -0.037 62.900 63.100 -0.271 0.000 0.776 74 P CB 0.162 31.772 31.700 -0.150 0.000 0.876 75 Y N 0.225 120.511 120.300 -0.023 0.000 2.385 75 Y HA -0.009 4.248 4.550 -0.488 0.000 0.346 75 Y C 2.179 178.071 175.900 -0.014 0.000 1.270 75 Y CA 0.091 58.180 58.100 -0.018 0.000 1.472 75 Y CB -0.425 38.024 38.460 -0.019 0.000 1.354 75 Y HN 0.432 nan 8.280 nan 0.000 0.611 76 E N 0.673 120.975 120.200 0.170 0.000 2.097 76 E HA -0.151 3.906 4.350 -0.488 0.000 0.196 76 E C 0.609 177.254 176.600 0.075 0.000 1.000 76 E CA 1.653 58.104 56.400 0.085 0.000 0.804 76 E CB -0.474 29.260 29.700 0.056 0.000 0.740 76 E HN 0.789 nan 8.360 nan 0.000 0.454 77 D N 1.312 121.771 120.400 0.097 0.000 2.367 77 D HA 0.296 4.644 4.640 -0.488 0.000 0.255 77 D C -0.102 176.248 176.300 0.084 0.000 1.300 77 D CA 0.414 54.458 54.000 0.074 0.000 0.959 77 D CB -1.067 nan 40.800 nan 0.000 1.064 77 D HN 0.224 nan 8.370 nan 0.000 0.509 78 T N 0.519 115.103 114.554 0.049 0.000 1.247 78 T HA -0.098 3.959 4.350 -0.488 0.000 0.692 78 T C -1.961 172.751 174.700 0.020 0.000 0.971 78 T CA 0.111 62.230 62.100 0.031 0.000 3.665 78 T CB -1.028 67.856 68.868 0.028 0.000 2.085 78 T HN 0.446 nan 8.240 nan 0.000 0.386 79 P HA 0.280 nan 4.420 nan 0.000 0.249 79 P C 0.082 177.366 177.300 -0.027 0.000 1.583 79 P CA -0.284 62.804 63.100 -0.020 0.000 0.988 79 P CB -0.263 31.428 31.700 -0.015 0.000 1.530 80 N N 0.138 118.827 118.700 -0.018 0.000 2.282 80 N HA 0.092 4.539 4.740 -0.488 0.000 0.240 80 N C -0.003 175.498 175.510 -0.016 0.000 1.182 80 N CA -0.302 52.739 53.050 -0.016 0.000 0.874 80 N CB 0.363 38.846 38.487 -0.008 0.000 1.126 80 N HN 0.292 nan 8.380 nan 0.000 0.516 81 Q N -1.406 118.378 119.800 -0.026 0.000 2.462 81 Q HA 0.569 4.616 4.340 -0.488 0.000 0.285 81 Q C -0.324 175.646 176.000 -0.051 0.000 1.035 81 Q CA -1.360 54.427 55.803 -0.027 0.000 0.799 81 Q CB 1.031 29.758 28.738 -0.017 0.000 1.452 81 Q HN -0.005 nan 8.270 nan 0.000 0.404 82 G N 1.002 109.781 108.800 -0.034 0.000 2.489 82 G HA2 0.310 3.977 3.960 -0.488 0.000 0.271 82 G HA3 0.310 3.977 3.960 -0.488 0.000 0.271 82 G C -0.489 174.354 174.900 -0.096 0.000 1.427 82 G CA -0.503 44.571 45.100 -0.043 0.000 1.057 82 G HN 0.591 nan 8.290 nan 0.000 0.532 83 N N -0.979 117.656 118.700 -0.109 0.000 2.238 83 N HA 0.468 4.915 4.740 -0.488 0.000 0.302 83 N C -1.617 173.809 175.510 -0.139 0.000 1.072 83 N CA -0.464 52.494 53.050 -0.154 0.000 0.792 83 N CB 2.486 40.811 38.487 -0.268 0.000 1.425 83 N HN 0.317 nan 8.380 nan 0.000 0.478 84 L N 2.289 123.445 121.223 -0.111 0.000 2.356 84 L HA 0.658 4.705 4.340 -0.488 0.000 0.277 84 L C -1.408 175.391 176.870 -0.119 0.000 0.996 84 L CA -0.415 54.362 54.840 -0.105 0.000 0.822 84 L CB 1.032 43.062 42.059 -0.049 0.000 1.256 84 L HN 0.491 nan 8.230 nan 0.000 0.413 85 I N 5.701 126.173 120.570 -0.164 0.000 2.447 85 I HA 0.459 4.336 4.170 -0.488 0.000 0.287 85 I C -0.970 175.180 176.117 0.055 0.000 1.023 85 I CA -0.850 60.385 61.300 -0.108 0.000 1.083 85 I CB 2.083 39.874 38.000 -0.349 0.000 1.245 85 I HN 0.213 nan 8.210 nan 0.000 0.434 86 V N 4.865 124.828 119.914 0.082 0.000 2.384 86 V HA 0.383 4.211 4.120 -0.488 0.000 0.287 86 V C -0.401 175.776 176.094 0.139 0.000 1.020 86 V CA -0.585 61.783 62.300 0.114 0.000 0.850 86 V CB 1.630 33.497 31.823 0.074 0.000 0.987 86 V HN 0.753 nan 8.190 nan 0.000 0.436 87 N N 4.320 123.127 118.700 0.178 0.000 2.483 87 N HA 0.500 4.947 4.740 -0.488 0.000 0.267 87 N C -1.173 174.414 175.510 0.128 0.000 0.998 87 N CA -0.293 52.853 53.050 0.161 0.000 0.918 87 N CB 1.808 40.425 38.487 0.216 0.000 1.215 87 N HN 0.364 nan 8.380 nan 0.000 0.500 88 V N 2.764 122.714 119.914 0.060 0.000 2.481 88 V HA 0.449 4.276 4.120 -0.488 0.000 0.286 88 V C -0.058 175.978 176.094 -0.097 0.000 1.042 88 V CA -0.485 61.819 62.300 0.007 0.000 0.928 88 V CB 1.464 33.297 31.823 0.018 0.000 0.986 88 V HN 0.652 nan 8.190 nan 0.000 0.462 89 E N 3.882 123.931 120.200 -0.251 0.000 2.265 89 E HA 0.433 4.490 4.350 -0.488 0.000 0.262 89 E C -1.376 175.061 176.600 -0.271 0.000 0.889 89 E CA -0.587 55.591 56.400 -0.370 0.000 0.789 89 E CB 1.986 31.219 29.700 -0.778 0.000 1.221 89 E HN 0.547 nan 8.360 nan 0.000 0.414 90 L N 4.765 125.916 121.223 -0.119 0.000 2.361 90 L HA 0.199 4.246 4.340 -0.488 0.000 0.278 90 L C 0.964 177.803 176.870 -0.052 0.000 1.113 90 L CA -0.003 54.819 54.840 -0.030 0.000 0.849 90 L CB 0.408 42.485 42.059 0.031 0.000 1.155 90 L HN 0.581 nan 8.230 nan 0.000 0.452 91 L N 2.827 124.039 121.223 -0.018 0.000 2.607 91 L HA 0.170 4.217 4.340 -0.488 0.000 0.228 91 L C -0.820 176.061 176.870 0.019 0.000 1.123 91 L CA -0.844 53.993 54.840 -0.005 0.000 0.890 91 L CB -0.771 41.312 42.059 0.041 0.000 1.103 91 L HN 0.626 nan 8.230 nan 0.000 0.468 104 D N 0.867 121.258 120.400 -0.015 0.000 2.232 104 D HA -0.011 4.336 4.640 -0.488 0.000 0.220 104 D C 0.958 177.253 176.300 -0.009 0.000 0.982 104 D CA 1.560 55.551 54.000 -0.015 0.000 0.892 104 D CB 0.756 41.544 40.800 -0.021 0.000 1.040 104 D HN 0.647 nan 8.370 nan 0.000 0.463 105 E N -2.557 117.640 120.200 -0.005 0.000 1.352 105 E HA -0.095 3.962 4.350 -0.488 0.000 0.222 105 E C 0.953 177.555 176.600 0.004 0.000 1.059 105 E CA 0.240 56.639 56.400 -0.002 0.000 1.210 105 E CB -0.928 28.768 29.700 -0.006 0.000 4.588 105 E HN 0.057 nan 8.360 nan 0.000 0.722 106 N N 1.292 119.997 118.700 0.008 0.000 2.250 106 N HA -0.013 4.434 4.740 -0.488 0.000 0.181 106 N C 1.673 177.200 175.510 0.029 0.000 1.017 106 N CA 1.364 54.430 53.050 0.026 0.000 0.866 106 N CB -0.095 38.418 38.487 0.044 0.000 0.985 106 N HN 0.273 nan 8.380 nan 0.000 0.429 107 A N 1.692 124.521 122.820 0.016 0.000 1.877 107 A HA -0.038 3.989 4.320 -0.488 0.000 0.216 107 A C 2.331 179.920 177.584 0.010 0.000 1.186 107 A CA 0.849 52.889 52.037 0.005 0.000 0.620 107 A CB -0.678 18.311 19.000 -0.019 0.000 0.822 107 A HN 0.143 nan 8.150 nan 0.000 0.443 108 I N -0.619 119.957 120.570 0.009 0.000 2.226 108 I HA -0.266 3.611 4.170 -0.488 0.000 0.245 108 I C 2.595 178.720 176.117 0.014 0.000 1.100 108 I CA 1.797 63.105 61.300 0.014 0.000 1.374 108 I CB -0.272 37.735 38.000 0.011 0.000 1.057 108 I HN 0.527 nan 8.210 nan 0.000 0.413 109 E N 1.183 121.389 120.200 0.011 0.000 2.051 109 E HA -0.232 3.825 4.350 -0.488 0.000 0.192 109 E C 2.383 178.989 176.600 0.010 0.000 0.991 109 E CA 1.320 57.724 56.400 0.008 0.000 0.799 109 E CB -0.042 29.663 29.700 0.007 0.000 0.748 109 E HN 0.429 nan 8.360 nan 0.000 0.449 110 L N 0.413 121.646 121.223 0.017 0.000 2.012 110 L HA -0.206 3.841 4.340 -0.488 0.000 0.210 110 L C 2.727 179.609 176.870 0.021 0.000 1.073 110 L CA 1.214 56.065 54.840 0.017 0.000 0.748 110 L CB -0.545 41.528 42.059 0.023 0.000 0.891 110 L HN 0.219 nan 8.230 nan 0.000 0.431 111 A N -0.159 122.677 122.820 0.026 0.000 1.908 111 A HA -0.204 3.823 4.320 -0.488 0.000 0.218 111 A C 2.406 180.008 177.584 0.030 0.000 1.181 111 A CA 1.491 53.550 52.037 0.037 0.000 0.627 111 A CB -0.449 18.578 19.000 0.045 0.000 0.818 111 A HN 0.294 nan 8.150 nan 0.000 0.445 112 R N -0.696 119.816 120.500 0.021 0.000 2.092 112 R HA -0.043 4.004 4.340 -0.488 0.000 0.231 112 R C 2.078 178.383 176.300 0.008 0.000 1.119 112 R CA 1.404 57.512 56.100 0.014 0.000 0.970 112 R CB -0.796 29.509 30.300 0.008 0.000 0.864 112 R HN 0.446 nan 8.270 nan 0.000 0.440 113 V N 0.702 120.619 119.914 0.004 0.000 2.453 113 V HA -0.153 3.674 4.120 -0.488 0.000 0.247 113 V C 2.503 178.600 176.094 0.005 0.000 1.048 113 V CA 1.200 63.498 62.300 -0.004 0.000 1.049 113 V CB -0.291 31.523 31.823 -0.014 0.000 0.672 113 V HN 0.026 nan 8.190 nan 0.000 0.457 114 V N 0.448 120.371 119.914 0.016 0.000 2.295 114 V HA -0.287 3.541 4.120 -0.488 0.000 0.246 114 V C 2.417 178.528 176.094 0.028 0.000 1.049 114 V CA 2.414 64.729 62.300 0.026 0.000 1.024 114 V CB -0.618 31.226 31.823 0.035 0.000 0.648 114 V HN 0.692 nan 8.190 nan 0.000 0.447 115 D N -0.108 120.308 120.400 0.026 0.000 2.097 115 D HA -0.216 4.131 4.640 -0.488 0.000 0.195 115 D C 2.379 178.689 176.300 0.018 0.000 0.989 115 D CA 1.502 55.516 54.000 0.023 0.000 0.827 115 D CB 0.052 40.865 40.800 0.022 0.000 0.966 115 D HN 0.348 nan 8.370 nan 0.000 0.456 116 R N 0.145 120.653 120.500 0.013 0.000 2.073 116 R HA -0.112 3.935 4.340 -0.488 0.000 0.234 116 R C 2.690 178.999 176.300 0.015 0.000 1.134 116 R CA 1.794 57.900 56.100 0.010 0.000 0.952 116 R CB -0.229 30.072 30.300 0.001 0.000 0.850 116 R HN 0.243 nan 8.270 nan 0.000 0.433 117 S N 0.471 116.180 115.700 0.015 0.000 2.423 117 S HA -0.051 4.126 4.470 -0.488 0.000 0.231 117 S C 2.011 176.638 174.600 0.045 0.000 1.014 117 S CA 0.694 58.908 58.200 0.024 0.000 0.965 117 S CB -0.247 62.963 63.200 0.017 0.000 0.785 117 S HN 0.210 nan 8.310 nan 0.000 0.495 118 L N 0.577 121.824 121.223 0.041 0.000 2.095 118 L HA 0.096 4.143 4.340 -0.488 0.000 0.204 118 L C 3.166 180.055 176.870 0.031 0.000 1.080 118 L CA 1.197 56.063 54.840 0.043 0.000 0.759 118 L CB -0.320 41.759 42.059 0.033 0.000 0.914 118 L HN 0.294 nan 8.230 nan 0.000 0.439 119 R N 0.115 120.629 120.500 0.022 0.000 2.062 119 R HA -0.146 3.901 4.340 -0.488 0.000 0.229 119 R C 1.754 178.068 176.300 0.022 0.000 1.128 119 R CA 1.839 57.948 56.100 0.014 0.000 0.960 119 R CB 0.021 30.328 30.300 0.012 0.000 0.855 119 R HN 0.278 nan 8.270 nan 0.000 0.432 120 D N -0.369 120.049 120.400 0.030 0.000 2.183 120 D HA -0.102 4.245 4.640 -0.488 0.000 0.203 120 D C 1.778 178.114 176.300 0.060 0.000 0.969 120 D CA 1.477 55.499 54.000 0.036 0.000 0.842 120 D CB -0.025 40.791 40.800 0.027 0.000 0.957 120 D HN 0.237 nan 8.370 nan 0.000 0.484 121 S N 0.403 116.153 115.700 0.084 0.000 2.537 121 S HA -0.137 4.040 4.470 -0.488 0.000 0.240 121 S C 0.872 175.592 174.600 0.199 0.000 0.981 121 S CA 0.348 58.641 58.200 0.156 0.000 0.948 121 S CB -0.274 63.044 63.200 0.195 0.000 0.759 121 S HN 0.082 nan 8.310 nan 0.000 0.531 122 K N -0.369 120.083 120.400 0.086 0.000 3.088 122 K HA -0.243 3.784 4.320 -0.488 0.000 0.273 122 K C 1.100 177.623 176.600 -0.129 0.000 1.111 122 K CA 0.822 57.116 56.287 0.012 0.000 0.803 122 K CB -2.513 30.014 32.500 0.045 0.000 1.226 122 K HN 0.644 nan 8.250 nan 0.000 0.485 123 A N 0.247 123.012 122.820 -0.092 0.000 1.930 123 A HA -0.030 3.997 4.320 -0.488 0.000 0.217 123 A C 1.106 178.533 177.584 -0.262 0.000 1.175 123 A CA 1.049 52.923 52.037 -0.271 0.000 0.627 123 A CB 0.091 19.116 19.000 0.041 0.000 0.815 123 A HN 0.254 nan 8.150 nan 0.000 0.443 124 L N 0.754 121.888 121.223 -0.149 0.000 2.295 124 L HA 0.370 4.417 4.340 -0.488 0.000 0.281 124 L C -0.886 175.912 176.870 -0.120 0.000 1.018 124 L CA -0.681 54.070 54.840 -0.148 0.000 0.841 124 L CB 1.109 43.103 42.059 -0.110 0.000 1.218 124 L HN 0.152 nan 8.230 nan 0.000 0.424 125 D N 4.474 124.794 120.400 -0.134 0.000 2.346 125 D HA 0.056 4.403 4.640 -0.488 0.000 0.260 125 D C 0.981 177.240 176.300 -0.069 0.000 1.252 125 D CA 0.225 54.169 54.000 -0.094 0.000 0.895 125 D CB 0.991 41.734 40.800 -0.095 0.000 1.097 125 D HN 0.663 nan 8.370 nan 0.000 0.489 126 L N 2.929 124.124 121.223 -0.048 0.000 2.209 126 L HA -0.103 3.944 4.340 -0.488 0.000 0.207 126 L C 2.679 179.537 176.870 -0.020 0.000 1.094 126 L CA 1.000 55.820 54.840 -0.034 0.000 0.790 126 L CB -0.352 41.690 42.059 -0.028 0.000 0.932 126 L HN 0.487 nan 8.230 nan 0.000 0.447 127 T N -2.548 111.994 114.554 -0.020 0.000 2.881 127 T HA -0.189 3.869 4.350 -0.488 0.000 0.270 127 T C 1.963 176.660 174.700 -0.004 0.000 1.068 127 T CA 1.556 63.649 62.100 -0.011 0.000 1.131 127 T CB -0.370 68.491 68.868 -0.011 0.000 0.871 127 T HN 0.306 nan 8.240 nan 0.000 0.479 128 K N 0.848 121.242 120.400 -0.010 0.000 2.525 128 K HA 0.459 4.486 4.320 -0.488 0.000 0.192 128 K C 2.005 178.625 176.600 0.034 0.000 1.029 128 K CA 0.555 56.841 56.287 -0.001 0.000 1.029 128 K CB -0.863 31.620 32.500 -0.028 0.000 0.814 128 K HN 0.628 nan 8.250 nan 0.000 0.503 129 L N 0.576 121.829 121.223 0.051 0.000 2.591 129 L HA 0.144 4.191 4.340 -0.488 0.000 0.228 129 L C 0.159 177.143 176.870 0.190 0.000 1.133 129 L CA -0.270 54.662 54.840 0.153 0.000 0.880 129 L CB 0.637 42.768 42.059 0.120 0.000 1.033 129 L HN 0.044 nan 8.230 nan 0.000 0.450 130 V N 0.950 120.912 119.914 0.080 0.000 2.521 130 V HA -0.022 3.805 4.120 -0.488 0.000 0.286 130 V C 1.309 177.418 176.094 0.024 0.000 1.034 130 V CA 0.462 62.776 62.300 0.023 0.000 1.045 130 V CB 1.590 33.411 31.823 -0.003 0.000 0.974 130 V HN 0.192 nan 8.190 nan 0.000 0.480 131 I N 3.394 123.932 120.570 -0.053 0.000 2.385 131 I HA 0.087 3.964 4.170 -0.488 0.000 0.244 131 I C 0.789 176.874 176.117 -0.054 0.000 1.089 131 I CA 0.694 61.950 61.300 -0.073 0.000 1.410 131 I CB 0.267 38.141 38.000 -0.211 0.000 1.117 131 I HN 0.764 nan 8.210 nan 0.000 0.429 132 E N 1.179 121.337 120.200 -0.070 0.000 2.274 132 E HA 0.381 4.438 4.350 -0.488 0.000 0.269 132 E C -2.689 173.882 176.600 -0.048 0.000 0.891 132 E CA -2.423 53.948 56.400 -0.049 0.000 0.784 132 E CB 1.274 30.944 29.700 -0.050 0.000 1.225 132 E HN -0.149 nan 8.360 nan 0.000 0.412 133 P HA -0.009 nan 4.420 nan 0.000 0.260 133 P C 0.880 178.160 177.300 -0.033 0.000 1.172 133 P CA 1.637 64.719 63.100 -0.030 0.000 0.760 133 P CB 0.512 32.200 31.700 -0.019 0.000 0.773 134 G N 1.489 110.267 108.800 -0.036 0.000 2.168 134 G HA2 -0.308 3.359 3.960 -0.488 0.000 0.263 134 G HA3 -0.308 3.359 3.960 -0.488 0.000 0.263 134 G C 0.791 175.666 174.900 -0.041 0.000 0.977 134 G CA 0.755 45.836 45.100 -0.033 0.000 0.659 134 G HN 0.526 nan 8.290 nan 0.000 0.533 135 K N -0.941 119.426 120.400 -0.055 0.000 2.639 135 K HA 0.605 4.632 4.320 -0.488 0.000 0.242 135 K C 1.203 177.750 176.600 -0.087 0.000 1.386 135 K CA 0.899 57.150 56.287 -0.061 0.000 0.780 135 K CB 0.089 32.556 32.500 -0.055 0.000 1.790 135 K HN 1.251 nan 8.250 nan 0.000 0.369 136 S N 0.424 116.059 115.700 -0.109 0.000 2.501 136 S HA 0.792 4.969 4.470 -0.488 0.000 0.301 136 S C -0.610 173.875 174.600 -0.191 0.000 1.096 136 S CA -0.575 57.530 58.200 -0.159 0.000 1.063 136 S CB 1.677 64.767 63.200 -0.182 0.000 1.042 136 S HN 0.206 nan 8.310 nan 0.000 0.494 137 V N 2.398 122.175 119.914 -0.229 0.000 3.147 137 V HA 0.543 4.370 4.120 -0.488 0.000 0.306 137 V C -1.818 174.144 176.094 -0.220 0.000 1.209 137 V CA -1.173 61.007 62.300 -0.199 0.000 1.023 137 V CB 2.010 33.751 31.823 -0.137 0.000 1.059 137 V HN 1.052 nan 8.190 nan 0.000 0.435 138 W N 2.643 123.901 121.300 -0.071 0.000 2.311 138 W HA 0.517 4.885 4.660 -0.488 0.000 0.310 138 W C 0.280 176.737 176.519 -0.103 0.000 1.274 138 W CA -0.093 57.215 57.345 -0.061 0.000 1.215 138 W CB 1.306 30.737 29.460 -0.048 0.000 1.227 138 W HN 0.453 nan 8.180 nan 0.000 0.523 139 T N 3.410 118.077 114.554 0.188 0.000 2.758 139 T HA 0.354 4.411 4.350 -0.488 0.000 0.285 139 T C -0.514 174.181 174.700 -0.009 0.000 0.981 139 T CA -0.639 61.443 62.100 -0.031 0.000 0.965 139 T CB 0.935 69.719 68.868 -0.141 0.000 0.927 139 T HN 0.043 nan 8.240 nan 0.000 0.448 140 V N 4.229 124.077 119.914 -0.110 0.000 2.311 140 V HA 0.296 4.123 4.120 -0.488 0.000 0.275 140 V C -0.693 175.340 176.094 -0.103 0.000 1.022 140 V CA -1.071 61.202 62.300 -0.046 0.000 0.830 140 V CB 0.291 32.090 31.823 -0.040 0.000 1.012 140 V HN 0.854 nan 8.190 nan 0.000 0.452 141 W N 5.553 126.891 121.300 0.064 0.000 2.358 141 W HA 0.561 4.927 4.660 -0.489 0.000 0.307 141 W C -0.224 176.329 176.519 0.057 0.000 1.203 141 W CA -0.443 56.941 57.345 0.065 0.000 1.279 141 W CB 1.096 30.596 29.460 0.067 0.000 1.264 141 W HN 0.374 nan 8.180 nan 0.000 0.474 142 L N 5.804 127.191 121.223 0.273 0.000 2.295 142 L HA 0.408 4.455 4.340 -0.488 0.000 0.281 142 L C -0.823 176.180 176.870 0.221 0.000 1.018 142 L CA -0.307 54.650 54.840 0.194 0.000 0.841 142 L CB 0.373 42.505 42.059 0.121 0.000 1.218 142 L HN 0.289 nan 8.230 nan 0.000 0.424 143 D N 5.263 125.791 120.400 0.213 0.000 2.349 143 D HA 0.338 4.685 4.640 -0.488 0.000 0.232 143 D C -0.739 175.729 176.300 0.280 0.000 1.071 143 D CA -0.168 53.989 54.000 0.261 0.000 0.832 143 D CB 2.467 43.393 40.800 0.211 0.000 1.086 143 D HN 0.204 nan 8.370 nan 0.000 0.504 144 V N 3.150 123.249 119.914 0.307 0.000 2.417 144 V HA 0.220 4.047 4.120 -0.488 0.000 0.291 144 V C -0.928 175.359 176.094 0.323 0.000 1.024 144 V CA -0.668 61.785 62.300 0.256 0.000 0.861 144 V CB 0.999 32.903 31.823 0.134 0.000 0.985 144 V HN 0.406 nan 8.190 nan 0.000 0.436 145 Y N 3.316 123.643 120.300 0.045 0.000 2.447 145 Y HA 0.434 4.691 4.550 -0.488 0.000 0.325 145 Y C 0.139 176.061 175.900 0.036 0.000 0.976 145 Y CA -0.904 57.223 58.100 0.044 0.000 1.280 145 Y CB 1.893 40.381 38.460 0.047 0.000 1.104 145 Y HN 0.422 nan 8.280 nan 0.000 0.486 146 V N 6.314 126.260 119.914 0.053 0.000 2.381 146 V HA -0.022 3.805 4.120 -0.488 0.000 0.257 146 V C 1.161 177.297 176.094 0.069 0.000 1.057 146 V CA 0.406 62.735 62.300 0.049 0.000 1.013 146 V CB -0.047 31.797 31.823 0.034 0.000 1.069 146 V HN 0.807 nan 8.190 nan 0.000 0.484 147 L N 2.120 123.388 121.223 0.075 0.000 2.270 147 L HA 0.251 4.298 4.340 -0.488 0.000 0.210 147 L C 0.567 177.476 176.870 0.066 0.000 1.104 147 L CA 0.870 55.757 54.840 0.079 0.000 0.804 147 L CB 0.132 42.234 42.059 0.072 0.000 0.937 147 L HN 0.600 nan 8.230 nan 0.000 0.450 148 D N -1.324 119.110 120.400 0.057 0.000 2.616 148 D HA 0.113 4.460 4.640 -0.488 0.000 0.238 148 D C -1.385 174.960 176.300 0.075 0.000 1.354 148 D CA -0.491 53.549 54.000 0.066 0.000 0.970 148 D CB 0.904 41.727 40.800 0.039 0.000 1.369 148 D HN -0.059 nan 8.370 nan 0.000 0.585 149 Y N 2.675 122.978 120.300 0.004 0.000 2.616 149 Y HA 0.433 4.689 4.550 -0.490 0.000 0.350 149 Y C 1.246 177.148 175.900 0.003 0.000 1.119 149 Y CA 0.138 58.239 58.100 0.002 0.000 1.467 149 Y CB 0.711 39.170 38.460 -0.002 0.000 1.287 149 Y HN 0.540 nan 8.280 nan 0.000 0.504 150 G N 3.035 111.815 108.800 -0.034 0.000 3.502 150 G HA2 0.434 4.101 3.960 -0.488 0.000 0.267 150 G HA3 0.434 4.101 3.960 -0.488 0.000 0.267 150 G C 0.343 175.224 174.900 -0.032 0.000 1.090 150 G CA 0.109 45.216 45.100 0.012 0.000 0.795 150 G HN 1.097 nan 8.290 nan 0.000 0.535 151 G N 0.426 109.137 108.800 -0.147 0.000 2.692 151 G HA2 0.123 3.790 3.960 -0.488 0.000 0.686 151 G HA3 0.123 3.790 3.960 -0.488 0.000 0.686 151 G C 0.035 174.820 174.900 -0.192 0.000 1.243 151 G CA 0.053 45.083 45.100 -0.117 0.000 0.782 151 G HN 1.322 nan 8.290 nan 0.000 0.625 152 N N -1.204 117.410 118.700 -0.144 0.000 2.688 152 N HA -0.173 4.274 4.740 -0.488 0.000 0.258 152 N C 1.314 176.734 175.510 -0.150 0.000 1.016 152 N CA 1.669 54.649 53.050 -0.116 0.000 0.747 152 N CB -0.814 37.620 38.487 -0.088 0.000 0.895 152 N HN 1.410 nan 8.380 nan 0.000 0.543 153 V N 0.062 119.823 119.914 -0.256 0.000 2.719 153 V HA -0.136 3.691 4.120 -0.488 0.000 0.252 153 V C 2.210 178.240 176.094 -0.106 0.000 1.065 153 V CA 1.380 63.528 62.300 -0.254 0.000 1.086 153 V CB -0.382 31.175 31.823 -0.442 0.000 0.700 153 V HN 0.555 nan 8.190 nan 0.000 0.467 154 L N 0.755 121.939 121.223 -0.065 0.000 2.046 154 L HA -0.172 3.875 4.340 -0.488 0.000 0.208 154 L C 2.020 178.893 176.870 0.006 0.000 1.077 154 L CA 2.113 56.941 54.840 -0.020 0.000 0.747 154 L CB -0.874 41.176 42.059 -0.013 0.000 0.896 154 L HN 0.305 nan 8.230 nan 0.000 0.432 155 D N -0.098 120.319 120.400 0.027 0.000 2.117 155 D HA -0.113 4.234 4.640 -0.488 0.000 0.198 155 D C 2.184 178.515 176.300 0.051 0.000 0.982 155 D CA 1.524 55.571 54.000 0.079 0.000 0.828 155 D CB -0.319 40.591 40.800 0.184 0.000 0.967 155 D HN 0.479 nan 8.370 nan 0.000 0.464 156 A N -0.007 122.826 122.820 0.022 0.000 2.067 156 A HA -0.123 3.904 4.320 -0.488 0.000 0.219 156 A C 2.363 179.943 177.584 -0.006 0.000 1.158 156 A CA 0.792 52.827 52.037 -0.003 0.000 0.661 156 A CB -0.743 18.239 19.000 -0.030 0.000 0.801 156 A HN 0.319 nan 8.150 nan 0.000 0.452 157 C N -1.259 118.040 119.300 -0.002 0.000 2.466 157 C HA -0.040 4.127 4.460 -0.488 0.000 0.278 157 C C 3.031 178.037 174.990 0.027 0.000 1.288 157 C CA 1.571 60.597 59.018 0.014 0.000 1.722 157 C CB -1.184 26.563 27.740 0.012 0.000 2.017 157 C HN 0.653 nan 8.230 nan 0.000 0.488 158 T N 1.504 116.074 114.554 0.028 0.000 2.812 158 T HA -0.065 3.992 4.350 -0.488 0.000 0.264 158 T C 1.708 176.428 174.700 0.033 0.000 1.042 158 T CA 1.092 63.215 62.100 0.037 0.000 1.140 158 T CB -0.293 68.600 68.868 0.043 0.000 0.870 158 T HN 0.427 nan 8.240 nan 0.000 0.445 159 L N 0.846 122.077 121.223 0.013 0.000 2.083 159 L HA -0.096 3.951 4.340 -0.488 0.000 0.209 159 L C 3.020 179.886 176.870 -0.006 0.000 1.083 159 L CA 1.239 56.072 54.840 -0.012 0.000 0.752 159 L CB -0.635 41.395 42.059 -0.047 0.000 0.899 159 L HN 0.254 nan 8.230 nan 0.000 0.433 160 A N -0.833 121.989 122.820 0.003 0.000 1.898 160 A HA -0.153 3.874 4.320 -0.488 0.000 0.216 160 A C 2.503 180.114 177.584 0.045 0.000 1.181 160 A CA 1.836 53.882 52.037 0.015 0.000 0.620 160 A CB -0.540 18.471 19.000 0.018 0.000 0.819 160 A HN 0.349 nan 8.150 nan 0.000 0.442 161 S N -0.213 115.520 115.700 0.054 0.000 2.343 161 S HA -0.152 4.025 4.470 -0.488 0.000 0.219 161 S C 1.940 176.591 174.600 0.085 0.000 1.033 161 S CA 1.577 59.818 58.200 0.068 0.000 1.014 161 S CB -0.641 62.597 63.200 0.064 0.000 0.915 161 S HN 0.331 nan 8.310 nan 0.000 0.435 162 V N 2.250 122.223 119.914 0.098 0.000 2.287 162 V HA -0.244 3.583 4.120 -0.488 0.000 0.248 162 V C 2.676 178.900 176.094 0.218 0.000 1.053 162 V CA 1.797 64.198 62.300 0.168 0.000 1.027 162 V CB -1.320 30.593 31.823 0.150 0.000 0.646 162 V HN 0.554 nan 8.190 nan 0.000 0.447 163 A N -0.080 122.810 122.820 0.116 0.000 1.908 163 A HA -0.147 3.880 4.320 -0.488 0.000 0.218 163 A C 2.391 180.049 177.584 0.124 0.000 1.181 163 A CA 2.242 54.337 52.037 0.098 0.000 0.627 163 A CB -0.752 18.266 19.000 0.030 0.000 0.818 163 A HN 0.603 nan 8.150 nan 0.000 0.445 164 A N -0.598 122.281 122.820 0.098 0.000 1.968 164 A HA 0.088 4.115 4.320 -0.488 0.000 0.217 164 A C 2.130 179.755 177.584 0.068 0.000 1.169 164 A CA 1.251 53.337 52.037 0.081 0.000 0.638 164 A CB -0.479 18.564 19.000 0.072 0.000 0.812 164 A HN 0.463 nan 8.150 nan 0.000 0.446 165 L N -2.306 118.960 121.223 0.072 0.000 2.093 165 L HA -0.171 3.876 4.340 -0.488 0.000 0.208 165 L C 2.416 179.248 176.870 -0.063 0.000 1.085 165 L CA 1.268 56.102 54.840 -0.010 0.000 0.755 165 L CB -0.512 41.526 42.059 -0.034 0.000 0.904 165 L HN 0.458 nan 8.230 nan 0.000 0.435 166 Y N -0.718 119.569 120.300 -0.021 0.000 2.439 166 Y HA -0.146 4.111 4.550 -0.488 0.000 0.292 166 Y C 2.460 178.343 175.900 -0.028 0.000 1.130 166 Y CA 1.168 59.252 58.100 -0.025 0.000 1.254 166 Y CB -0.178 38.277 38.460 -0.008 0.000 1.000 166 Y HN 0.258 nan 8.280 nan 0.000 0.554 167 N N -0.352 118.417 118.700 0.115 0.000 2.422 167 N HA -0.053 4.394 4.740 -0.488 0.000 0.181 167 N C -0.273 175.237 175.510 -0.000 0.000 1.080 167 N CA 0.283 53.369 53.050 0.060 0.000 0.893 167 N CB 0.205 38.733 38.487 0.068 0.000 0.973 167 N HN 0.089 nan 8.380 nan 0.000 0.456 168 T N 1.796 116.328 114.554 -0.035 0.000 2.834 168 T HA 0.145 4.202 4.350 -0.488 0.000 0.298 168 T C -0.217 174.383 174.700 -0.167 0.000 0.966 168 T CA 0.219 62.266 62.100 -0.088 0.000 1.141 168 T CB 0.997 69.804 68.868 -0.100 0.000 0.905 168 T HN 0.025 nan 8.240 nan 0.000 0.535 169 K N 2.760 123.027 120.400 -0.222 0.000 2.265 169 K HA 0.516 4.543 4.320 -0.488 0.000 0.267 169 K C -0.314 175.897 176.600 -0.648 0.000 0.994 169 K CA -0.548 55.518 56.287 -0.368 0.000 0.860 169 K CB 1.310 33.608 32.500 -0.337 0.000 1.099 169 K HN 0.319 nan 8.250 nan 0.000 0.448 170 V N 3.530 123.089 119.914 -0.591 0.000 3.083 170 V HA 0.290 4.118 4.120 -0.488 0.000 0.306 170 V C -0.210 175.471 176.094 -0.688 0.000 1.077 170 V CA -0.336 61.570 62.300 -0.657 0.000 1.073 170 V CB 0.253 31.713 31.823 -0.605 0.000 1.081 170 V HN 0.572 nan 8.190 nan 0.000 0.474 171 Y N -0.150 120.086 120.300 -0.107 0.000 2.753 171 Y HA 0.526 4.784 4.550 -0.488 0.000 0.324 171 Y C 0.439 176.427 175.900 0.147 0.000 1.147 171 Y CA -1.066 57.058 58.100 0.040 0.000 1.173 171 Y CB 0.896 39.403 38.460 0.078 0.000 1.361 171 Y HN 0.323 nan 8.280 nan 0.000 0.545 184 V N 1.868 121.721 119.914 -0.102 0.000 2.599 184 V HA 0.815 4.642 4.120 -0.488 0.000 0.237 184 V C 1.105 177.131 176.094 -0.113 0.000 1.081 184 V CA 1.623 63.878 62.300 -0.075 0.000 1.107 184 V CB 0.666 32.461 31.823 -0.047 0.000 0.808 184 V HN 1.345 nan 8.190 nan 0.000 0.486 185 G N -0.677 108.012 108.800 -0.186 0.000 2.343 185 G HA2 0.181 3.848 3.960 -0.488 0.000 0.289 185 G HA3 0.181 3.848 3.960 -0.488 0.000 0.289 185 G C -1.286 173.484 174.900 -0.217 0.000 1.295 185 G CA -0.863 44.134 45.100 -0.171 0.000 0.869 185 G HN 0.115 nan 8.290 nan 0.000 0.522 186 K N -0.587 119.707 120.400 -0.176 0.000 2.159 186 K HA 0.361 4.389 4.320 -0.488 0.000 0.242 186 K C 0.255 176.711 176.600 -0.240 0.000 1.043 186 K CA -0.476 55.692 56.287 -0.198 0.000 0.856 186 K CB 0.146 32.551 32.500 -0.158 0.000 1.072 186 K HN 0.176 nan 8.250 nan 0.000 0.514 187 L N 1.996 123.058 121.223 -0.268 0.000 2.453 187 L HA 0.145 4.192 4.340 -0.488 0.000 0.261 187 L C -1.780 174.942 176.870 -0.248 0.000 1.179 187 L CA -1.993 52.682 54.840 -0.274 0.000 0.813 187 L CB -0.310 41.584 42.059 -0.275 0.000 1.110 187 L HN 0.513 nan 8.230 nan 0.000 0.466 188 P HA 0.121 nan 4.420 nan 0.000 0.244 188 P C -0.551 176.619 177.300 -0.216 0.000 1.723 188 P CA 0.079 63.074 63.100 -0.175 0.000 1.110 188 P CB -0.180 31.443 31.700 -0.128 0.000 1.972 189 L N 2.961 124.016 121.223 -0.280 0.000 2.264 189 L HA 0.243 4.290 4.340 -0.488 0.000 0.289 189 L C 1.663 178.380 176.870 -0.255 0.000 1.044 189 L CA -0.532 54.099 54.840 -0.348 0.000 0.807 189 L CB 0.814 42.460 42.059 -0.689 0.000 1.192 189 L HN 0.065 nan 8.230 nan 0.000 0.425 190 N N 2.539 121.035 118.700 -0.339 0.000 2.148 190 N HA -0.042 4.405 4.740 -0.488 0.000 0.186 190 N C -0.653 174.698 175.510 -0.265 0.000 1.031 190 N CA 1.293 54.076 53.050 -0.445 0.000 0.848 190 N CB 0.176 38.136 38.487 -0.879 0.000 1.005 190 N HN 0.521 nan 8.380 nan 0.000 0.427 191 Y N -2.204 118.177 120.300 0.134 0.000 2.677 191 Y HA 0.541 4.798 4.550 -0.488 0.000 0.334 191 Y C -2.961 173.078 175.900 0.231 0.000 1.196 191 Y CA -2.646 55.564 58.100 0.183 0.000 1.059 191 Y CB 0.089 38.606 38.460 0.096 0.000 1.315 191 Y HN -0.162 nan 8.280 nan 0.000 0.455 192 P HA 0.396 nan 4.420 nan 0.000 0.274 192 P C -0.982 176.457 177.300 0.232 0.000 1.237 192 P CA -0.276 62.967 63.100 0.239 0.000 0.793 192 P CB 2.110 33.810 31.700 -0.001 0.000 0.977 193 V N 2.031 122.052 119.914 0.179 0.000 2.588 193 V HA 0.370 4.197 4.120 -0.488 0.000 0.304 193 V C 0.478 176.631 176.094 0.098 0.000 1.042 193 V CA -0.779 61.609 62.300 0.147 0.000 0.877 193 V CB 1.958 33.873 31.823 0.155 0.000 0.996 193 V HN 0.514 nan 8.190 nan 0.000 0.425 194 V N 1.615 121.587 119.914 0.096 0.000 2.994 194 V HA 0.897 4.724 4.120 -0.488 0.000 0.318 194 V C -0.217 175.947 176.094 0.117 0.000 1.085 194 V CA -0.395 61.953 62.300 0.079 0.000 0.998 194 V CB 2.129 33.978 31.823 0.042 0.000 1.063 194 V HN 0.809 nan 8.190 nan 0.000 0.447 195 T N 3.524 118.144 114.554 0.111 0.000 2.848 195 T HA 0.751 4.808 4.350 -0.488 0.000 0.285 195 T C -0.798 174.027 174.700 0.208 0.000 0.995 195 T CA -0.012 62.169 62.100 0.134 0.000 0.970 195 T CB 1.278 70.190 68.868 0.073 0.000 0.976 195 T HN 0.608 nan 8.240 nan 0.000 0.441 196 I N 2.442 123.179 120.570 0.279 0.000 2.389 196 I HA 0.386 4.263 4.170 -0.488 0.000 0.288 196 I C 0.097 176.369 176.117 0.258 0.000 0.999 196 I CA -0.186 61.326 61.300 0.353 0.000 1.129 196 I CB 1.913 40.166 38.000 0.421 0.000 1.288 196 I HN 0.512 nan 8.210 nan 0.000 0.444 197 S N 5.031 120.822 115.700 0.152 0.000 2.462 197 S HA 0.670 4.847 4.470 -0.488 0.000 0.294 197 S C -0.375 174.254 174.600 0.048 0.000 1.144 197 S CA -0.675 57.563 58.200 0.064 0.000 1.088 197 S CB 1.589 64.792 63.200 0.005 0.000 1.009 197 S HN 0.286 nan 8.310 nan 0.000 0.484 198 V N 2.729 122.691 119.914 0.080 0.000 2.376 198 V HA 0.653 4.480 4.120 -0.488 0.000 0.287 198 V C 0.157 176.270 176.094 0.031 0.000 1.015 198 V CA -0.764 61.577 62.300 0.069 0.000 0.834 198 V CB 1.118 33.035 31.823 0.158 0.000 1.001 198 V HN 0.985 nan 8.190 nan 0.000 0.428 199 A N 4.456 127.272 122.820 -0.007 0.000 2.309 199 A HA 0.601 4.628 4.320 -0.488 0.000 0.298 199 A C 0.073 177.648 177.584 -0.015 0.000 1.165 199 A CA -0.560 51.471 52.037 -0.009 0.000 0.821 199 A CB 0.640 19.632 19.000 -0.013 0.000 1.102 199 A HN 0.757 nan 8.150 nan 0.000 0.500 200 K N 2.929 123.329 120.400 -0.000 0.000 2.263 200 K HA 0.462 4.489 4.320 -0.488 0.000 0.282 200 K C -1.372 175.236 176.600 0.014 0.000 1.089 200 K CA -0.165 56.121 56.287 -0.001 0.000 0.907 200 K CB 0.349 32.852 32.500 0.005 0.000 1.148 200 K HN 0.426 nan 8.250 nan 0.000 0.470 201 V N 4.721 124.643 119.914 0.013 0.000 2.384 201 V HA 0.092 3.919 4.120 -0.488 0.000 0.287 201 V C 0.552 176.748 176.094 0.169 0.000 1.020 201 V CA -0.525 61.830 62.300 0.091 0.000 0.850 201 V CB 0.991 32.883 31.823 0.115 0.000 0.987 201 V HN 1.073 nan 8.190 nan 0.000 0.436 202 D N 3.653 124.150 120.400 0.161 0.000 4.372 202 D HA -0.269 4.078 4.640 -0.488 0.000 0.169 202 D C 1.246 177.556 176.300 0.017 0.000 0.680 202 D CA 2.349 56.435 54.000 0.145 0.000 1.152 202 D CB -0.246 40.733 40.800 0.299 0.000 0.585 202 D HN 0.757 nan 8.370 nan 0.000 0.493 203 K N 0.334 120.660 120.400 -0.123 0.000 2.676 203 K HA 0.206 4.233 4.320 -0.488 0.000 0.205 203 K C -0.726 175.538 176.600 -0.560 0.000 1.084 203 K CA -0.256 55.819 56.287 -0.355 0.000 1.057 203 K CB 0.356 32.606 32.500 -0.416 0.000 0.791 203 K HN 0.480 nan 8.250 nan 0.000 0.484 204 Y N 0.335 120.588 120.300 -0.079 0.000 2.570 204 Y HA 0.502 5.059 4.550 0.012 0.000 0.345 204 Y C -0.130 175.658 175.900 -0.187 0.000 1.014 204 Y CA -1.220 56.785 58.100 -0.160 0.000 1.063 204 Y CB 1.809 40.087 38.460 -0.302 0.000 1.272 204 Y HN -0.168 nan 8.280 nan 0.000 0.477 205 L N 2.588 123.809 121.223 -0.004 0.000 2.295 205 L HA 0.701 4.748 4.340 -0.488 0.000 0.285 205 L C -0.978 175.827 176.870 -0.109 0.000 1.035 205 L CA -0.920 53.893 54.840 -0.045 0.000 0.806 205 L CB 1.377 43.430 42.059 -0.010 0.000 1.214 205 L HN 0.335 nan 8.230 nan 0.000 0.426 206 V N 4.075 123.913 119.914 -0.127 0.000 2.531 206 V HA 0.340 4.167 4.120 -0.488 0.000 0.301 206 V C -0.107 175.924 176.094 -0.105 0.000 1.034 206 V CA -0.631 61.572 62.300 -0.163 0.000 0.865 206 V CB 2.522 34.194 31.823 -0.251 0.000 0.995 206 V HN 0.398 nan 8.190 nan 0.000 0.424 207 V N 4.444 124.292 119.914 -0.111 0.000 2.498 207 V HA 0.324 4.151 4.120 -0.488 0.000 0.279 207 V C 0.378 176.293 176.094 -0.298 0.000 1.048 207 V CA 0.047 62.254 62.300 -0.155 0.000 0.967 207 V CB 1.143 32.902 31.823 -0.105 0.000 0.988 207 V HN 1.135 nan 8.190 nan 0.000 0.473 208 D N 4.354 124.508 120.400 -0.409 0.000 2.956 208 D HA -0.115 4.232 4.640 -0.488 0.000 0.240 208 D C -2.344 173.819 176.300 -0.229 0.000 1.141 208 D CA -0.058 53.647 54.000 -0.491 0.000 0.820 208 D CB -0.056 40.145 40.800 -0.999 0.000 0.988 208 D HN 0.407 nan 8.370 nan 0.000 0.417 209 P HA 0.168 nan 4.420 nan 0.000 0.276 209 P C 0.060 177.339 177.300 -0.035 0.000 1.235 209 P CA -0.157 62.910 63.100 -0.055 0.000 0.772 209 P CB 0.811 32.496 31.700 -0.025 0.000 0.871 210 D N 2.700 123.098 120.400 -0.004 0.000 2.425 210 D HA 0.014 4.361 4.640 -0.488 0.000 0.274 210 D C 1.299 177.624 176.300 0.041 0.000 1.242 210 D CA -0.479 53.527 54.000 0.009 0.000 1.060 210 D CB -0.282 40.527 40.800 0.015 0.000 1.112 210 D HN 0.087 nan 8.370 nan 0.000 0.561 211 L N -0.265 120.991 121.223 0.055 0.000 2.027 211 L HA -0.088 3.959 4.340 -0.488 0.000 0.206 211 L C 1.525 178.437 176.870 0.071 0.000 1.074 211 L CA 1.900 56.792 54.840 0.088 0.000 0.745 211 L CB -0.819 41.296 42.059 0.093 0.000 0.898 211 L HN 0.347 nan 8.230 nan 0.000 0.433 212 D N -0.574 119.857 120.400 0.052 0.000 2.144 212 D HA -0.184 4.163 4.640 -0.488 0.000 0.199 212 D C 2.075 178.413 176.300 0.063 0.000 0.984 212 D CA 1.261 55.288 54.000 0.044 0.000 0.834 212 D CB 0.047 40.862 40.800 0.025 0.000 0.955 212 D HN 0.487 nan 8.370 nan 0.000 0.465 213 E N 0.667 120.915 120.200 0.081 0.000 2.106 213 E HA -0.112 3.945 4.350 -0.488 0.000 0.192 213 E C 1.941 178.595 176.600 0.089 0.000 0.984 213 E CA 0.611 57.081 56.400 0.116 0.000 0.806 213 E CB 0.044 29.821 29.700 0.129 0.000 0.750 213 E HN 0.353 nan 8.360 nan 0.000 0.458 214 E N 0.229 120.473 120.200 0.073 0.000 2.204 214 E HA -0.130 3.927 4.350 -0.488 0.000 0.194 214 E C 2.067 178.705 176.600 0.064 0.000 0.989 214 E CA 1.193 57.635 56.400 0.070 0.000 0.824 214 E CB 0.042 29.798 29.700 0.094 0.000 0.756 214 E HN 0.202 nan 8.360 nan 0.000 0.477 215 S N 0.681 116.417 115.700 0.060 0.000 2.496 215 S HA -0.035 4.142 4.470 -0.488 0.000 0.224 215 S C 1.908 176.534 174.600 0.044 0.000 0.996 215 S CA 0.376 58.602 58.200 0.044 0.000 0.927 215 S CB -0.353 62.867 63.200 0.035 0.000 0.774 215 S HN 0.414 nan 8.310 nan 0.000 0.524 216 I N -0.974 119.632 120.570 0.060 0.000 4.082 216 I HA 0.407 4.284 4.170 -0.488 0.000 0.337 216 I C 0.561 176.726 176.117 0.080 0.000 1.352 216 I CA -0.822 60.519 61.300 0.068 0.000 1.097 216 I CB -0.085 37.963 38.000 0.080 0.000 1.048 216 I HN 0.213 nan 8.210 nan 0.000 0.393 217 M N 0.171 119.814 119.600 0.073 0.000 2.241 217 M HA 0.371 4.559 4.480 -0.488 0.000 0.335 217 M C -0.013 176.314 176.300 0.045 0.000 1.122 217 M CA 0.119 55.458 55.300 0.064 0.000 1.164 217 M CB 0.830 33.460 32.600 0.051 0.000 1.459 217 M HN -0.103 nan 8.290 nan 0.000 0.461 218 D N 1.445 121.868 120.400 0.038 0.000 2.110 218 D HA 0.212 4.559 4.640 -0.488 0.000 0.202 218 D C 0.438 176.748 176.300 0.018 0.000 0.975 218 D CA 1.472 55.487 54.000 0.025 0.000 0.839 218 D CB 0.209 41.022 40.800 0.020 0.000 0.996 218 D HN 0.741 nan 8.370 nan 0.000 0.464 219 A N -0.242 122.587 122.820 0.015 0.000 2.601 219 A HA 0.548 4.575 4.320 -0.488 0.000 0.291 219 A C -1.388 176.198 177.584 0.004 0.000 1.075 219 A CA -0.822 51.220 52.037 0.007 0.000 0.671 219 A CB 1.678 20.679 19.000 0.001 0.000 1.277 219 A HN 0.044 nan 8.150 nan 0.000 0.417 220 K N 0.227 120.623 120.400 -0.007 0.000 2.435 220 K HA 0.870 4.897 4.320 -0.488 0.000 0.251 220 K C -1.486 175.083 176.600 -0.051 0.000 0.954 220 K CA -0.600 55.677 56.287 -0.017 0.000 0.820 220 K CB 2.399 34.891 32.500 -0.014 0.000 1.292 220 K HN 0.780 nan 8.250 nan 0.000 0.436 221 I N 0.831 121.356 120.570 -0.074 0.000 2.582 221 I HA 0.301 4.178 4.170 -0.488 0.000 0.292 221 I C -1.468 174.465 176.117 -0.307 0.000 1.066 221 I CA -0.406 60.766 61.300 -0.212 0.000 1.053 221 I CB 2.444 40.312 38.000 -0.220 0.000 1.241 221 I HN 0.787 nan 8.210 nan 0.000 0.421 222 S N 6.573 122.009 115.700 -0.441 0.000 2.454 222 S HA 0.641 4.818 4.470 -0.488 0.000 0.306 222 S C -1.047 173.205 174.600 -0.580 0.000 1.100 222 S CA -0.333 57.668 58.200 -0.331 0.000 1.087 222 S CB 0.989 64.094 63.200 -0.158 0.000 1.019 222 S HN 0.376 nan 8.310 nan 0.000 0.480 223 F N 1.262 121.196 119.950 -0.027 0.000 2.493 223 F HA 0.437 4.669 4.527 -0.493 0.000 0.329 223 F C 0.560 176.213 175.800 -0.245 0.000 1.126 223 F CA -0.639 57.258 58.000 -0.172 0.000 0.937 223 F CB 1.709 40.619 39.000 -0.150 0.000 1.146 223 F HN 0.355 nan 8.300 nan 0.000 0.442 224 S N 2.899 118.488 115.700 -0.185 0.000 2.480 224 S HA 0.580 4.757 4.470 -0.488 0.000 0.286 224 S C -1.258 173.139 174.600 -0.338 0.000 1.180 224 S CA -0.574 57.539 58.200 -0.145 0.000 1.075 224 S CB 0.461 63.627 63.200 -0.056 0.000 0.996 224 S HN 0.422 nan 8.310 nan 0.000 0.487 225 Y N 0.898 121.242 120.300 0.074 0.000 2.425 225 Y HA 0.428 4.684 4.550 -0.491 0.000 0.344 225 Y C 1.043 176.947 175.900 0.006 0.000 0.969 225 Y CA -1.000 57.120 58.100 0.034 0.000 1.052 225 Y CB 1.507 39.977 38.460 0.017 0.000 1.215 225 Y HN 0.639 nan 8.280 nan 0.000 0.451 226 T N -0.946 113.677 114.554 0.114 0.000 2.847 226 T HA 0.212 4.269 4.350 -0.488 0.000 0.279 226 T C -1.951 172.707 174.700 -0.070 0.000 0.984 226 T CA -2.155 59.921 62.100 -0.040 0.000 0.988 226 T CB 1.166 69.899 68.868 -0.225 0.000 1.040 226 T HN 0.350 nan 8.240 nan 0.000 0.528 227 P HA -0.119 nan 4.420 nan 0.000 0.223 227 P C 0.366 177.603 177.300 -0.106 0.000 1.140 227 P CA 1.096 64.121 63.100 -0.125 0.000 0.783 227 P CB -0.274 31.338 31.700 -0.147 0.000 0.759 228 D N -0.544 119.791 120.400 -0.108 0.000 2.219 228 D HA -0.036 4.311 4.640 -0.488 0.000 0.205 228 D C 0.623 176.898 176.300 -0.042 0.000 0.970 228 D CA 0.379 54.341 54.000 -0.064 0.000 0.851 228 D CB -0.423 40.351 40.800 -0.043 0.000 0.943 228 D HN -0.066 nan 8.370 nan 0.000 0.488 229 L N -1.038 120.176 121.223 -0.014 0.000 4.192 229 L HA -0.190 3.857 4.340 -0.488 0.000 0.403 229 L C 0.143 177.126 176.870 0.188 0.000 1.163 229 L CA 0.465 55.286 54.840 -0.032 0.000 0.937 229 L CB -2.131 39.821 42.059 -0.178 0.000 2.134 229 L HN 0.096 nan 8.230 nan 0.000 0.754 230 K N 0.825 121.337 120.400 0.188 0.000 2.234 230 K HA 0.575 4.602 4.320 -0.488 0.000 0.282 230 K C 0.371 177.069 176.600 0.164 0.000 1.039 230 K CA -0.651 55.726 56.287 0.150 0.000 0.928 230 K CB 0.609 33.139 32.500 0.050 0.000 1.039 230 K HN 0.229 nan 8.250 nan 0.000 0.470 231 I N 4.550 125.169 120.570 0.082 0.000 2.517 231 I HA -0.025 3.852 4.170 -0.488 0.000 0.285 231 I C 0.594 176.679 176.117 -0.054 0.000 1.106 231 I CA -0.106 61.139 61.300 -0.093 0.000 1.402 231 I CB 1.069 39.044 38.000 -0.040 0.000 1.399 231 I HN 0.413 nan 8.210 nan 0.000 0.535 232 V N 5.526 125.385 119.914 -0.092 0.000 3.252 232 V HA 0.516 4.343 4.120 -0.488 0.000 0.320 232 V C 0.300 176.373 176.094 -0.035 0.000 1.459 232 V CA 0.273 62.556 62.300 -0.029 0.000 1.095 232 V CB 0.620 32.451 31.823 0.013 0.000 0.997 232 V HN 0.942 nan 8.190 nan 0.000 0.469 233 G N 0.934 109.693 108.800 -0.069 0.000 2.405 233 G HA2 0.470 4.137 3.960 -0.488 0.000 0.312 233 G HA3 0.470 4.137 3.960 -0.488 0.000 0.312 233 G C -1.520 173.319 174.900 -0.102 0.000 1.579 233 G CA -0.460 44.601 45.100 -0.065 0.000 0.933 233 G HN 0.111 nan 8.290 nan 0.000 0.628 234 I N 0.889 121.393 120.570 -0.110 0.000 2.545 234 I HA 0.641 4.518 4.170 -0.488 0.000 0.292 234 I C -0.496 175.503 176.117 -0.196 0.000 1.040 234 I CA -0.935 60.235 61.300 -0.218 0.000 1.068 234 I CB 2.648 40.546 38.000 -0.170 0.000 1.251 234 I HN 0.468 nan 8.210 nan 0.000 0.424 235 Q N 5.462 125.104 119.800 -0.262 0.000 2.268 235 Q HA 0.355 4.402 4.340 -0.488 0.000 0.266 235 Q C -1.446 174.437 176.000 -0.196 0.000 1.006 235 Q CA -0.716 54.981 55.803 -0.176 0.000 0.824 235 Q CB 2.136 30.804 28.738 -0.117 0.000 1.306 235 Q HN 0.528 nan 8.270 nan 0.000 0.424 236 K N 2.064 122.380 120.400 -0.139 0.000 2.156 236 K HA 0.751 4.779 4.320 -0.488 0.000 0.271 236 K C -1.052 175.509 176.600 -0.065 0.000 0.995 236 K CA -0.322 55.900 56.287 -0.108 0.000 0.890 236 K CB 1.115 33.566 32.500 -0.081 0.000 1.073 236 K HN 0.704 nan 8.250 nan 0.000 0.454 237 S N 0.790 116.460 115.700 -0.050 0.000 2.570 237 S HA 0.862 5.039 4.470 -0.488 0.000 0.286 237 S C -0.946 173.647 174.600 -0.012 0.000 1.099 237 S CA -0.209 57.976 58.200 -0.025 0.000 0.913 237 S CB 1.837 65.028 63.200 -0.016 0.000 1.085 237 S HN 1.044 nan 8.310 nan 0.000 0.480 238 G N 1.634 110.432 108.800 -0.004 0.000 2.459 238 G HA2 -0.022 3.645 3.960 -0.488 0.000 0.685 238 G HA3 -0.022 3.645 3.960 -0.488 0.000 0.685 238 G C -0.036 174.865 174.900 0.001 0.000 1.303 238 G CA -0.765 44.337 45.100 0.003 0.000 0.907 238 G HN 0.477 nan 8.290 nan 0.000 0.632 239 K N 0.077 120.479 120.400 0.004 0.000 2.057 239 K HA -0.021 4.006 4.320 -0.488 0.000 0.207 239 K C 1.908 178.510 176.600 0.003 0.000 1.049 239 K CA 1.520 57.809 56.287 0.003 0.000 0.931 239 K CB -0.506 31.996 32.500 0.004 0.000 0.714 239 K HN 0.876 nan 8.250 nan 0.000 0.440 240 G N 0.788 109.591 108.800 0.005 0.000 2.525 240 G HA2 0.274 3.941 3.960 -0.488 0.000 0.287 240 G HA3 0.274 3.941 3.960 -0.488 0.000 0.287 240 G C -0.452 174.450 174.900 0.003 0.000 1.350 240 G CA -0.318 44.785 45.100 0.005 0.000 1.039 240 G HN 0.291 nan 8.290 nan 0.000 0.513 241 S N -1.698 114.003 115.700 0.003 0.000 2.599 241 S HA 0.769 4.946 4.470 -0.488 0.000 0.294 241 S C -0.541 174.061 174.600 0.004 0.000 1.094 241 S CA -0.819 57.382 58.200 0.002 0.000 0.931 241 S CB 2.004 65.205 63.200 0.001 0.000 1.093 241 S HN 0.487 nan 8.310 nan 0.000 0.488 242 M N 2.225 121.828 119.600 0.005 0.000 2.664 242 M HA 0.484 4.671 4.480 -0.488 0.000 0.314 242 M C 0.314 176.620 176.300 0.009 0.000 1.200 242 M CA -0.665 54.641 55.300 0.009 0.000 0.916 242 M CB 2.469 35.080 32.600 0.018 0.000 1.717 242 M HN 0.999 nan 8.290 nan 0.000 0.470 243 S N 1.054 116.758 115.700 0.007 0.000 2.634 243 S HA 0.332 4.509 4.470 -0.488 0.000 0.261 243 S C 0.895 175.505 174.600 0.016 0.000 1.271 243 S CA -0.642 57.562 58.200 0.007 0.000 0.985 243 S CB 0.529 63.728 63.200 -0.001 0.000 0.968 243 S HN 0.745 nan 8.310 nan 0.000 0.568 244 L N 0.536 121.767 121.223 0.014 0.000 2.046 244 L HA -0.153 3.894 4.340 -0.488 0.000 0.208 244 L C 2.969 179.852 176.870 0.022 0.000 1.077 244 L CA 1.477 56.329 54.840 0.020 0.000 0.747 244 L CB -0.693 41.375 42.059 0.014 0.000 0.896 244 L HN 0.694 nan 8.230 nan 0.000 0.432 245 Q N -0.232 119.575 119.800 0.012 0.000 2.084 245 Q HA -0.201 3.846 4.340 -0.488 0.000 0.202 245 Q C 1.917 177.925 176.000 0.012 0.000 0.978 245 Q CA 1.496 57.303 55.803 0.007 0.000 0.844 245 Q CB -0.228 28.508 28.738 -0.003 0.000 0.898 245 Q HN 0.386 nan 8.270 nan 0.000 0.426 246 D N 0.014 120.423 120.400 0.015 0.000 2.133 246 D HA -0.164 4.183 4.640 -0.488 0.000 0.195 246 D C 1.804 178.139 176.300 0.057 0.000 0.997 246 D CA 1.078 55.092 54.000 0.024 0.000 0.840 246 D CB -0.103 40.708 40.800 0.019 0.000 0.947 246 D HN 0.279 nan 8.370 nan 0.000 0.452 247 I N 0.929 121.545 120.570 0.076 0.000 2.163 247 I HA -0.210 3.667 4.170 -0.488 0.000 0.240 247 I C 2.315 178.498 176.117 0.109 0.000 1.081 247 I CA 0.974 62.361 61.300 0.144 0.000 1.353 247 I CB -0.174 37.907 38.000 0.135 0.000 1.054 247 I HN -0.043 nan 8.210 nan 0.000 0.407 248 D N 0.661 121.091 120.400 0.050 0.000 2.126 248 D HA -0.308 4.039 4.640 -0.488 0.000 0.190 248 D C 2.064 178.347 176.300 -0.029 0.000 1.001 248 D CA 1.871 55.875 54.000 0.005 0.000 0.841 248 D CB -0.046 40.756 40.800 0.004 0.000 0.949 248 D HN 0.409 nan 8.370 nan 0.000 0.446 249 Q N -0.307 119.486 119.800 -0.012 0.000 2.123 249 Q HA -0.056 3.991 4.340 -0.488 0.000 0.199 249 Q C 2.156 178.138 176.000 -0.030 0.000 0.966 249 Q CA 1.046 56.835 55.803 -0.024 0.000 0.845 249 Q CB -0.046 28.686 28.738 -0.010 0.000 0.907 249 Q HN 0.306 nan 8.270 nan 0.000 0.439 250 A N 1.312 124.140 122.820 0.013 0.000 1.940 250 A HA -0.252 3.775 4.320 -0.488 0.000 0.219 250 A C 1.798 179.325 177.584 -0.095 0.000 1.176 250 A CA 1.908 53.984 52.037 0.066 0.000 0.631 250 A CB -0.598 18.541 19.000 0.233 0.000 0.814 250 A HN 0.597 nan 8.150 nan 0.000 0.446 251 E N 0.211 120.168 120.200 -0.404 0.000 2.152 251 E HA -0.165 3.892 4.350 -0.488 0.000 0.192 251 E C 1.734 178.121 176.600 -0.356 0.000 0.983 251 E CA 1.504 57.362 56.400 -0.904 0.000 0.818 251 E CB -0.472 28.593 29.700 -1.060 0.000 0.758 251 E HN 0.512 nan 8.360 nan 0.000 0.467 252 N N -0.132 118.445 118.700 -0.204 0.000 2.142 252 N HA -0.093 4.354 4.740 -0.488 0.000 0.186 252 N C 1.396 176.842 175.510 -0.108 0.000 1.023 252 N CA 2.008 54.980 53.050 -0.130 0.000 0.852 252 N CB -0.243 38.193 38.487 -0.085 0.000 0.998 252 N HN 0.332 nan 8.380 nan 0.000 0.424 253 T N 0.674 115.183 114.554 -0.076 0.000 2.821 253 T HA 0.025 4.082 4.350 -0.488 0.000 0.267 253 T C 1.956 176.642 174.700 -0.023 0.000 1.046 253 T CA 1.158 63.235 62.100 -0.038 0.000 1.139 253 T CB -0.309 68.554 68.868 -0.008 0.000 0.871 253 T HN 0.332 nan 8.240 nan 0.000 0.454 254 A N 1.732 124.545 122.820 -0.013 0.000 1.902 254 A HA -0.101 3.926 4.320 -0.488 0.000 0.217 254 A C 2.310 179.861 177.584 -0.054 0.000 1.181 254 A CA 1.788 53.881 52.037 0.093 0.000 0.623 254 A CB -0.549 18.596 19.000 0.241 0.000 0.818 254 A HN 0.414 nan 8.150 nan 0.000 0.443 255 R N 0.278 120.615 120.500 -0.271 0.000 2.073 255 R HA -0.118 3.929 4.340 -0.488 0.000 0.229 255 R C 2.524 178.606 176.300 -0.364 0.000 1.120 255 R CA 1.868 57.588 56.100 -0.634 0.000 0.967 255 R CB -0.325 29.664 30.300 -0.519 0.000 0.862 255 R HN 0.642 nan 8.270 nan 0.000 0.436 256 S N -0.652 114.929 115.700 -0.199 0.000 2.370 256 S HA -0.154 4.023 4.470 -0.488 0.000 0.226 256 S C 1.842 176.386 174.600 -0.093 0.000 1.033 256 S CA 1.819 59.944 58.200 -0.125 0.000 1.011 256 S CB -0.692 62.462 63.200 -0.077 0.000 0.852 256 S HN 0.377 nan 8.310 nan 0.000 0.457 257 T N 2.493 117.013 114.554 -0.056 0.000 2.867 257 T HA 0.201 4.258 4.350 -0.488 0.000 0.268 257 T C 2.222 176.900 174.700 -0.036 0.000 1.057 257 T CA 1.064 63.170 62.100 0.010 0.000 1.136 257 T CB -0.767 68.183 68.868 0.135 0.000 0.874 257 T HN 0.632 nan 8.240 nan 0.000 0.466 258 A N 1.421 124.179 122.820 -0.104 0.000 1.917 258 A HA -0.100 3.927 4.320 -0.488 0.000 0.219 258 A C 2.564 180.079 177.584 -0.115 0.000 1.182 258 A CA 1.581 53.546 52.037 -0.120 0.000 0.633 258 A CB -1.137 17.688 19.000 -0.292 0.000 0.819 258 A HN 0.376 nan 8.150 nan 0.000 0.448 259 V N -0.172 119.664 119.914 -0.131 0.000 2.287 259 V HA -0.300 3.527 4.120 -0.488 0.000 0.248 259 V C 2.477 178.526 176.094 -0.075 0.000 1.053 259 V CA 2.535 64.776 62.300 -0.098 0.000 1.027 259 V CB -0.754 31.013 31.823 -0.094 0.000 0.646 259 V HN 0.493 nan 8.190 nan 0.000 0.447 260 K N -0.234 120.125 120.400 -0.068 0.000 2.097 260 K HA -0.085 3.942 4.320 -0.488 0.000 0.205 260 K C 1.902 178.452 176.600 -0.083 0.000 1.050 260 K CA 1.074 57.326 56.287 -0.058 0.000 0.938 260 K CB -0.503 31.977 32.500 -0.034 0.000 0.718 260 K HN 0.281 nan 8.250 nan 0.000 0.442 261 L N 0.209 121.360 121.223 -0.121 0.000 2.109 261 L HA 0.002 4.049 4.340 -0.488 0.000 0.207 261 L C 1.685 178.486 176.870 -0.116 0.000 1.086 261 L CA 1.297 56.028 54.840 -0.182 0.000 0.760 261 L CB -0.259 41.627 42.059 -0.289 0.000 0.910 261 L HN 0.080 nan 8.230 nan 0.000 0.437 262 L N -0.580 120.594 121.223 -0.082 0.000 2.083 262 L HA -0.229 3.818 4.340 -0.488 0.000 0.209 262 L C 2.403 179.240 176.870 -0.055 0.000 1.083 262 L CA 1.614 56.419 54.840 -0.058 0.000 0.752 262 L CB -0.386 41.645 42.059 -0.045 0.000 0.899 262 L HN 0.296 nan 8.230 nan 0.000 0.433 263 E N -1.026 119.141 120.200 -0.054 0.000 2.152 263 E HA -0.231 3.826 4.350 -0.488 0.000 0.192 263 E C 2.024 178.602 176.600 -0.037 0.000 0.983 263 E CA 0.828 57.200 56.400 -0.046 0.000 0.818 263 E CB 0.091 29.765 29.700 -0.044 0.000 0.758 263 E HN 0.435 nan 8.360 nan 0.000 0.467 264 E N 0.382 120.565 120.200 -0.029 0.000 2.152 264 E HA -0.164 3.893 4.350 -0.488 0.000 0.192 264 E C 1.926 178.584 176.600 0.097 0.000 0.983 264 E CA 0.405 56.816 56.400 0.019 0.000 0.818 264 E CB 0.078 29.788 29.700 0.017 0.000 0.758 264 E HN 0.126 nan 8.360 nan 0.000 0.467 265 L N 1.214 122.449 121.223 0.020 0.000 2.017 265 L HA -0.141 3.906 4.340 -0.488 0.000 0.208 265 L C 1.909 178.774 176.870 -0.009 0.000 1.073 265 L CA 1.886 56.730 54.840 0.007 0.000 0.745 265 L CB -0.229 41.795 42.059 -0.058 0.000 0.894 265 L HN -0.047 nan 8.230 nan 0.000 0.432 266 K N -0.381 119.988 120.400 -0.053 0.000 2.057 266 K HA -0.229 3.798 4.320 -0.488 0.000 0.207 266 K C 2.181 178.742 176.600 -0.064 0.000 1.049 266 K CA 1.624 57.860 56.287 -0.084 0.000 0.931 266 K CB -0.281 32.174 32.500 -0.076 0.000 0.714 266 K HN 0.302 nan 8.250 nan 0.000 0.440 267 K N 0.716 121.081 120.400 -0.058 0.000 2.074 267 K HA -0.237 3.790 4.320 -0.488 0.000 0.209 267 K C 1.713 178.230 176.600 -0.137 0.000 1.048 267 K CA 1.824 58.048 56.287 -0.105 0.000 0.926 267 K CB -0.117 32.298 32.500 -0.140 0.000 0.713 267 K HN 0.300 nan 8.250 nan 0.000 0.444 268 H N -0.020 119.013 119.070 -0.061 0.000 2.395 268 H HA 0.045 4.308 4.556 -0.488 0.000 0.299 268 H C 1.755 177.051 175.328 -0.054 0.000 1.070 268 H CA 1.415 57.432 56.048 -0.051 0.000 1.356 268 H CB 0.187 29.918 29.762 -0.052 0.000 1.401 268 H HN 0.110 nan 8.280 nan 0.000 0.524 269 L N -0.838 120.399 121.223 0.025 0.000 2.554 269 L HA 0.123 4.171 4.340 -0.488 0.000 0.226 269 L C 1.110 177.961 176.870 -0.032 0.000 1.137 269 L CA 0.489 55.305 54.840 -0.040 0.000 0.863 269 L CB 0.038 41.975 42.059 -0.202 0.000 0.985 269 L HN 0.509 nan 8.230 nan 0.000 0.451 270 G N 1.310 110.090 108.800 -0.034 0.000 2.225 270 G HA2 -0.285 3.383 3.960 -0.488 0.000 0.264 270 G HA3 -0.285 3.383 3.960 -0.488 0.000 0.264 270 G C 0.415 175.295 174.900 -0.033 0.000 1.060 270 G CA 0.163 45.246 45.100 -0.028 0.000 0.833 270 G HN 0.337 nan 8.290 nan 0.000 0.498 271 I N 0.000 120.534 120.570 -0.061 0.000 2.984 271 I HA 0.000 3.877 4.170 -0.488 0.000 0.288 271 I CA 0.000 61.261 61.300 -0.065 0.000 1.566 271 I CB 0.000 37.980 38.000 -0.033 0.000 1.214 271 I HN 0.000 nan 8.210 nan 0.000 0.494