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 1vhl_1_A DATA FIRST_RESID 0 DATA SEQUENCE SLRYIVALTG GIGSGKSTVA NAFADLGINV IDADIIARQV VEPGAPALHA DATA SEQUENCE IADHFGANMI AADGTLQRRA LRERIFANPE EKNWLNALLH PLIQQETQHQ DATA SEQUENCE IQQATSPYVL WVVPLLVENS LYKKANRVLV VDVSPETQLK RTMQRDDVTR DATA SEQUENCE EHVEQILAAQ ATREARLAVA DDVIDNNGAP DAIASDVARL HAHYLQLASQ DATA SEQUENCE FVSQEKPE 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.628 174.600 0.046 0.000 1.055 0 S CA 0.000 58.214 58.200 0.023 0.000 1.107 0 S CB 0.000 63.219 63.200 0.032 0.000 0.593 1 L N 3.468 124.734 121.223 0.073 0.000 2.281 1 L HA 0.651 4.991 4.340 0.000 0.000 0.285 1 L C -0.022 177.022 176.870 0.290 0.000 1.074 1 L CA 0.272 55.203 54.840 0.150 0.000 0.817 1 L CB 0.486 42.629 42.059 0.139 0.000 1.168 1 L HN 0.661 nan 8.230 nan 0.000 0.434 2 R N 3.514 124.128 120.500 0.189 0.000 2.404 2 R HA 0.282 4.622 4.340 0.000 0.000 0.291 2 R C -1.272 175.070 176.300 0.069 0.000 1.025 2 R CA -0.304 55.888 56.100 0.154 0.000 0.991 2 R CB 0.675 30.990 30.300 0.025 0.000 1.053 2 R HN 0.522 nan 8.270 nan 0.000 0.479 3 Y N 3.308 123.504 120.300 -0.173 0.000 2.359 3 Y HA 0.336 4.886 4.550 0.000 0.000 0.334 3 Y C -0.425 175.319 175.900 -0.260 0.000 1.058 3 Y CA -0.246 57.513 58.100 -0.568 0.000 1.244 3 Y CB 0.496 38.532 38.460 -0.707 0.000 1.187 3 Y HN 0.459 nan 8.280 nan 0.000 0.510 4 I N 7.244 127.378 120.570 -0.726 0.000 2.355 4 I HA 0.288 4.458 4.170 0.000 0.000 0.288 4 I C -1.072 174.744 176.117 -0.501 0.000 0.999 4 I CA -0.894 60.154 61.300 -0.420 0.000 1.163 4 I CB 1.349 39.164 38.000 -0.309 0.000 1.316 4 I HN 0.272 nan 8.210 nan 0.000 0.454 5 V N 5.997 125.738 119.914 -0.289 0.000 2.347 5 V HA 0.546 4.666 4.120 0.000 0.000 0.280 5 V C 0.472 176.478 176.094 -0.147 0.000 1.021 5 V CA -0.547 61.530 62.300 -0.371 0.000 0.847 5 V CB 1.468 32.920 31.823 -0.618 0.000 0.990 5 V HN 0.821 nan 8.190 nan 0.000 0.444 6 A N 5.539 128.307 122.820 -0.087 0.000 2.301 6 A HA 0.770 5.090 4.320 0.000 0.000 0.298 6 A C -0.771 176.743 177.584 -0.116 0.000 1.185 6 A CA -0.336 51.674 52.037 -0.044 0.000 0.830 6 A CB 0.747 19.720 19.000 -0.045 0.000 1.112 6 A HN 0.805 nan 8.150 nan 0.000 0.508 7 L N 2.424 123.568 121.223 -0.132 0.000 2.307 7 L HA 0.810 5.150 4.340 0.000 0.000 0.284 7 L C 0.078 176.878 176.870 -0.116 0.000 1.023 7 L CA 0.440 55.222 54.840 -0.097 0.000 0.810 7 L CB 1.998 44.015 42.059 -0.069 0.000 1.231 7 L HN 0.767 nan 8.230 nan 0.000 0.423 8 T N 2.646 117.156 114.554 -0.074 0.000 2.816 8 T HA 0.924 5.274 4.350 0.000 0.000 0.299 8 T C -0.894 173.786 174.700 -0.034 0.000 1.230 8 T CA -0.124 61.931 62.100 -0.075 0.000 1.007 8 T CB 1.540 70.353 68.868 -0.091 0.000 1.289 8 T HN 1.096 nan 8.240 nan 0.000 0.508 9 G N -0.185 108.596 108.800 -0.031 0.000 2.377 9 G HA2 0.522 4.482 3.960 0.000 0.000 0.297 9 G HA3 0.522 4.482 3.960 0.000 0.000 0.297 9 G C -0.246 174.644 174.900 -0.015 0.000 1.547 9 G CA -0.028 45.064 45.100 -0.013 0.000 0.833 9 G HN 0.930 nan 8.290 nan 0.000 0.583 10 G N -0.907 107.888 108.800 -0.009 0.000 2.621 10 G HA2 0.496 4.456 3.960 0.000 0.000 0.271 10 G HA3 0.496 4.456 3.960 0.000 0.000 0.271 10 G C 0.428 175.325 174.900 -0.004 0.000 1.236 10 G CA -0.569 44.526 45.100 -0.009 0.000 0.958 10 G HN 1.069 nan 8.290 nan 0.000 0.512 11 I N 0.247 120.815 120.570 -0.003 0.000 2.741 11 I HA 0.276 4.446 4.170 0.000 0.000 0.288 11 I C 1.433 177.555 176.117 0.008 0.000 1.192 11 I CA 1.717 63.019 61.300 0.003 0.000 1.426 11 I CB 0.288 38.291 38.000 0.005 0.000 1.367 11 I HN 1.020 nan 8.210 nan 0.000 0.563 12 G N 3.842 112.648 108.800 0.011 0.000 2.143 12 G HA2 -0.328 3.632 3.960 0.000 0.000 0.248 12 G HA3 -0.328 3.632 3.960 0.000 0.000 0.248 12 G C 0.778 175.686 174.900 0.014 0.000 0.991 12 G CA 0.642 45.750 45.100 0.014 0.000 0.689 12 G HN 0.876 nan 8.290 nan 0.000 0.522 13 S N -1.444 114.264 115.700 0.013 0.000 2.470 13 S HA 0.468 4.938 4.470 0.000 0.000 0.222 13 S C 1.866 176.479 174.600 0.022 0.000 1.024 13 S CA 1.269 59.478 58.200 0.015 0.000 0.931 13 S CB 0.634 63.842 63.200 0.013 0.000 0.791 13 S HN 2.220 nan 8.310 nan 0.000 0.513 14 G N 0.987 109.802 108.800 0.025 0.000 2.240 14 G HA2 -0.113 3.847 3.960 0.000 0.000 0.181 14 G HA3 -0.113 3.847 3.960 0.000 0.000 0.181 14 G C 0.572 175.498 174.900 0.044 0.000 1.028 14 G CA 0.052 45.172 45.100 0.034 0.000 0.760 14 G HN 0.349 nan 8.290 nan 0.000 0.508 15 K N 0.729 121.149 120.400 0.033 0.000 2.020 15 K HA -0.105 4.215 4.320 0.000 0.000 0.212 15 K C 2.611 179.240 176.600 0.048 0.000 1.050 15 K CA 1.951 58.259 56.287 0.034 0.000 0.929 15 K CB -0.249 32.255 32.500 0.008 0.000 0.714 15 K HN 0.295 nan 8.250 nan 0.000 0.443 16 S N 0.465 116.188 115.700 0.038 0.000 2.368 16 S HA -0.132 4.338 4.470 0.000 0.000 0.225 16 S C 2.084 176.717 174.600 0.055 0.000 1.030 16 S CA 1.798 60.024 58.200 0.042 0.000 0.999 16 S CB -0.439 62.779 63.200 0.030 0.000 0.844 16 S HN 0.356 nan 8.310 nan 0.000 0.459 17 T N 2.225 116.809 114.554 0.050 0.000 2.684 17 T HA -0.070 4.280 4.350 0.000 0.000 0.267 17 T C 1.956 176.699 174.700 0.073 0.000 1.036 17 T CA 1.367 63.496 62.100 0.049 0.000 1.148 17 T CB -0.474 68.417 68.868 0.038 0.000 0.863 17 T HN 0.204 nan 8.240 nan 0.000 0.436 18 V N 1.658 121.634 119.914 0.103 0.000 2.358 18 V HA -0.124 3.996 4.120 0.000 0.000 0.246 18 V C 2.896 179.158 176.094 0.280 0.000 1.047 18 V CA 1.518 63.925 62.300 0.179 0.000 1.035 18 V CB -1.251 30.701 31.823 0.215 0.000 0.658 18 V HN 0.525 nan 8.190 nan 0.000 0.452 19 A N 0.667 123.614 122.820 0.212 0.000 1.883 19 A HA -0.256 4.064 4.320 0.000 0.000 0.217 19 A C 2.064 179.766 177.584 0.195 0.000 1.186 19 A CA 2.177 54.342 52.037 0.213 0.000 0.624 19 A CB -0.726 18.341 19.000 0.112 0.000 0.822 19 A HN 0.584 nan 8.150 nan 0.000 0.444 20 N N 0.454 119.225 118.700 0.119 0.000 2.166 20 N HA -0.114 4.627 4.740 0.000 0.000 0.186 20 N C 1.823 177.370 175.510 0.062 0.000 1.019 20 N CA 1.515 54.611 53.050 0.076 0.000 0.856 20 N CB -0.601 37.913 38.487 0.045 0.000 0.993 20 N HN 0.496 nan 8.380 nan 0.000 0.426 21 A N 0.200 123.052 122.820 0.053 0.000 1.902 21 A HA -0.076 4.245 4.320 0.000 0.000 0.217 21 A C 2.000 179.522 177.584 -0.103 0.000 1.181 21 A CA 0.984 52.990 52.037 -0.051 0.000 0.623 21 A CB -0.835 18.099 19.000 -0.110 0.000 0.818 21 A HN 0.203 nan 8.150 nan 0.000 0.443 22 F N -0.001 119.962 119.950 0.022 0.000 2.206 22 F HA -0.016 4.511 4.527 0.000 0.000 0.298 22 F C 2.762 178.540 175.800 -0.037 0.000 1.090 22 F CA 0.976 58.989 58.000 0.022 0.000 1.323 22 F CB -0.319 38.758 39.000 0.129 0.000 1.028 22 F HN 0.252 nan 8.300 nan 0.000 0.492 23 A N -0.165 122.751 122.820 0.161 0.000 1.972 23 A HA -0.183 4.137 4.320 0.000 0.000 0.219 23 A C 1.852 179.442 177.584 0.009 0.000 1.169 23 A CA 1.955 54.033 52.037 0.067 0.000 0.635 23 A CB -0.710 18.326 19.000 0.061 0.000 0.810 23 A HN 0.254 nan 8.150 nan 0.000 0.446 24 D N 0.023 120.415 120.400 -0.013 0.000 2.219 24 D HA -0.070 4.570 4.640 0.000 0.000 0.205 24 D C 1.533 177.785 176.300 -0.079 0.000 0.970 24 D CA 0.816 54.790 54.000 -0.043 0.000 0.851 24 D CB -0.234 40.535 40.800 -0.052 0.000 0.943 24 D HN 0.474 nan 8.370 nan 0.000 0.488 25 L N -0.642 120.498 121.223 -0.137 0.000 2.599 25 L HA 0.174 4.514 4.340 0.000 0.000 0.230 25 L C 1.397 178.178 176.870 -0.148 0.000 1.141 25 L CA 0.384 55.084 54.840 -0.233 0.000 0.877 25 L CB -0.048 41.661 42.059 -0.583 0.000 1.009 25 L HN 0.116 nan 8.230 nan 0.000 0.447 26 G N -0.047 108.712 108.800 -0.069 0.000 2.148 26 G HA2 -0.191 3.770 3.960 0.000 0.000 0.203 26 G HA3 -0.191 3.770 3.960 0.000 0.000 0.203 26 G C 0.076 174.950 174.900 -0.043 0.000 0.993 26 G CA -0.636 44.443 45.100 -0.035 0.000 0.661 26 G HN 0.095 nan 8.290 nan 0.000 0.518 27 I N 1.370 121.911 120.570 -0.048 0.000 2.365 27 I HA 0.265 4.435 4.170 0.000 0.000 0.291 27 I C 0.487 176.576 176.117 -0.048 0.000 1.004 27 I CA -1.167 60.071 61.300 -0.103 0.000 1.311 27 I CB 0.756 38.699 38.000 -0.096 0.000 1.401 27 I HN 0.106 nan 8.210 nan 0.000 0.491 28 N N 4.292 122.951 118.700 -0.068 0.000 2.475 28 N HA 0.234 4.974 4.740 0.000 0.000 0.267 28 N C -0.581 174.922 175.510 -0.011 0.000 1.169 28 N CA -0.188 52.842 53.050 -0.032 0.000 0.947 28 N CB 1.146 39.607 38.487 -0.043 0.000 1.061 28 N HN 0.291 nan 8.380 nan 0.000 0.466 29 V N 3.889 123.814 119.914 0.018 0.000 2.407 29 V HA 0.323 4.443 4.120 0.000 0.000 0.278 29 V C 0.055 176.182 176.094 0.055 0.000 1.037 29 V CA -0.538 61.788 62.300 0.044 0.000 0.900 29 V CB 0.803 32.660 31.823 0.056 0.000 0.983 29 V HN 0.517 nan 8.190 nan 0.000 0.459 30 I N 4.536 125.165 120.570 0.097 0.000 2.354 30 I HA 0.355 4.525 4.170 0.000 0.000 0.286 30 I C -0.242 176.014 176.117 0.232 0.000 1.007 30 I CA 0.025 61.405 61.300 0.134 0.000 1.167 30 I CB 1.371 39.424 38.000 0.090 0.000 1.320 30 I HN 0.504 nan 8.210 nan 0.000 0.458 31 D N 5.220 125.709 120.400 0.148 0.000 2.303 31 D HA 0.399 5.039 4.640 0.000 0.000 0.236 31 D C 0.908 177.277 176.300 0.115 0.000 1.068 31 D CA -0.347 53.717 54.000 0.107 0.000 0.830 31 D CB 2.136 42.971 40.800 0.058 0.000 1.109 31 D HN 0.574 nan 8.370 nan 0.000 0.496 32 A N 4.164 127.037 122.820 0.088 0.000 1.978 32 A HA -0.191 4.129 4.320 0.000 0.000 0.220 32 A C 1.566 179.183 177.584 0.055 0.000 1.170 32 A CA 1.361 53.455 52.037 0.095 0.000 0.636 32 A CB -0.089 18.904 19.000 -0.010 0.000 0.810 32 A HN 0.613 nan 8.150 nan 0.000 0.448 33 D N -0.216 120.200 120.400 0.027 0.000 2.194 33 D HA -0.057 4.583 4.640 0.000 0.000 0.204 33 D C 1.825 178.144 176.300 0.032 0.000 0.964 33 D CA 0.661 54.674 54.000 0.023 0.000 0.846 33 D CB -0.158 40.648 40.800 0.011 0.000 0.962 33 D HN 0.345 nan 8.370 nan 0.000 0.490 34 I N 1.313 121.907 120.570 0.040 0.000 2.353 34 I HA -0.162 4.008 4.170 0.000 0.000 0.248 34 I C 2.316 178.460 176.117 0.045 0.000 1.119 34 I CA 0.561 61.884 61.300 0.039 0.000 1.417 34 I CB -0.601 37.424 38.000 0.041 0.000 1.078 34 I HN -0.000 nan 8.210 nan 0.000 0.421 35 I N 1.260 121.867 120.570 0.061 0.000 2.226 35 I HA -0.215 3.955 4.170 0.000 0.000 0.245 35 I C 2.767 178.912 176.117 0.046 0.000 1.100 35 I CA 1.407 62.743 61.300 0.061 0.000 1.374 35 I CB -1.421 36.632 38.000 0.087 0.000 1.057 35 I HN 0.104 nan 8.210 nan 0.000 0.413 36 A N 0.751 123.598 122.820 0.045 0.000 1.972 36 A HA -0.177 4.143 4.320 0.000 0.000 0.219 36 A C 2.459 180.058 177.584 0.025 0.000 1.169 36 A CA 1.186 53.244 52.037 0.034 0.000 0.635 36 A CB -0.494 18.526 19.000 0.033 0.000 0.810 36 A HN 0.333 nan 8.150 nan 0.000 0.446 37 R N -0.877 119.638 120.500 0.025 0.000 2.115 37 R HA -0.065 4.275 4.340 0.000 0.000 0.226 37 R C 2.350 178.663 176.300 0.021 0.000 1.100 37 R CA 1.275 57.387 56.100 0.020 0.000 0.980 37 R CB -0.235 30.076 30.300 0.019 0.000 0.875 37 R HN 0.662 nan 8.270 nan 0.000 0.445 38 Q N 0.264 120.079 119.800 0.025 0.000 2.124 38 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 38 Q C 2.058 178.070 176.000 0.020 0.000 0.977 38 Q CA 1.673 57.491 55.803 0.025 0.000 0.850 38 Q CB 0.052 28.810 28.738 0.034 0.000 0.901 38 Q HN 0.308 nan 8.270 nan 0.000 0.429 39 V N -1.875 118.050 119.914 0.019 0.000 3.305 39 V HA -0.024 4.096 4.120 0.000 0.000 0.269 39 V C 1.490 177.594 176.094 0.016 0.000 1.157 39 V CA 0.918 63.225 62.300 0.012 0.000 1.157 39 V CB -0.319 31.508 31.823 0.007 0.000 0.772 39 V HN 0.256 nan 8.190 nan 0.000 0.498 40 V N -3.314 116.611 119.914 0.018 0.000 3.176 40 V HA 0.453 4.573 4.120 0.000 0.000 0.332 40 V C 0.627 176.732 176.094 0.019 0.000 1.414 40 V CA -0.610 61.703 62.300 0.020 0.000 1.133 40 V CB -0.732 31.100 31.823 0.015 0.000 1.088 40 V HN 0.467 nan 8.190 nan 0.000 0.473 41 E N 2.033 122.244 120.200 0.018 0.000 2.409 41 E HA 0.253 4.603 4.350 0.000 0.000 0.257 41 E C -2.361 174.251 176.600 0.019 0.000 1.150 41 E CA -1.700 54.710 56.400 0.017 0.000 0.942 41 E CB 0.385 30.094 29.700 0.016 0.000 0.979 41 E HN 0.282 nan 8.360 nan 0.000 0.447 42 P HA -0.047 nan 4.420 nan 0.000 0.262 42 P C 0.368 177.679 177.300 0.019 0.000 1.182 42 P CA 1.050 64.161 63.100 0.020 0.000 0.761 42 P CB 0.393 32.103 31.700 0.016 0.000 0.795 43 G N 1.802 110.617 108.800 0.024 0.000 2.225 43 G HA2 -0.214 3.747 3.960 0.000 0.000 0.254 43 G HA3 -0.214 3.747 3.960 0.000 0.000 0.254 43 G C 0.459 175.370 174.900 0.017 0.000 0.988 43 G CA 0.017 45.128 45.100 0.018 0.000 0.625 43 G HN 0.860 nan 8.290 nan 0.000 0.527 44 A N 1.185 124.019 122.820 0.022 0.000 2.462 44 A HA 0.637 4.957 4.320 0.000 0.000 0.243 44 A C 0.165 177.772 177.584 0.038 0.000 1.076 44 A CA -0.085 51.964 52.037 0.020 0.000 0.773 44 A CB 0.511 19.524 19.000 0.021 0.000 1.010 44 A HN 0.155 nan 8.150 nan 0.000 0.493 45 P HA -0.226 nan 4.420 nan 0.000 0.216 45 P C 1.457 178.813 177.300 0.093 0.000 1.150 45 P CA 2.086 65.218 63.100 0.053 0.000 0.843 45 P CB -0.003 31.711 31.700 0.023 0.000 0.787 46 A N 0.114 122.975 122.820 0.069 0.000 1.978 46 A HA -0.157 4.163 4.320 0.000 0.000 0.220 46 A C 2.409 180.068 177.584 0.124 0.000 1.170 46 A CA 1.323 53.409 52.037 0.083 0.000 0.636 46 A CB -1.526 17.504 19.000 0.050 0.000 0.810 46 A HN 0.142 nan 8.150 nan 0.000 0.448 47 L N -1.554 119.736 121.223 0.113 0.000 2.046 47 L HA -0.223 4.117 4.340 0.000 0.000 0.208 47 L C 2.694 179.661 176.870 0.161 0.000 1.077 47 L CA 1.774 56.685 54.840 0.119 0.000 0.747 47 L CB -0.873 41.240 42.059 0.090 0.000 0.896 47 L HN 0.630 nan 8.230 nan 0.000 0.432 48 H N 0.351 119.471 119.070 0.084 0.000 2.319 48 H HA -0.182 4.375 4.556 0.000 0.000 0.299 48 H C 2.138 177.548 175.328 0.137 0.000 1.092 48 H CA 1.637 57.740 56.048 0.091 0.000 1.302 48 H CB 0.399 30.202 29.762 0.067 0.000 1.373 48 H HN 0.337 nan 8.280 nan 0.000 0.497 49 A N 0.987 123.902 122.820 0.158 0.000 1.933 49 A HA -0.093 4.227 4.320 0.000 0.000 0.218 49 A C 2.650 180.427 177.584 0.321 0.000 1.175 49 A CA 1.210 53.369 52.037 0.203 0.000 0.628 49 A CB -0.656 18.497 19.000 0.256 0.000 0.814 49 A HN 0.444 nan 8.150 nan 0.000 0.444 50 I N -0.354 120.411 120.570 0.324 0.000 2.252 50 I HA -0.261 3.909 4.170 0.000 0.000 0.245 50 I C 2.947 179.262 176.117 0.331 0.000 1.102 50 I CA 1.008 62.567 61.300 0.431 0.000 1.385 50 I CB -0.274 37.879 38.000 0.254 0.000 1.064 50 I HN 0.356 nan 8.210 nan 0.000 0.414 51 A N 0.316 123.227 122.820 0.152 0.000 1.933 51 A HA -0.229 4.091 4.320 0.000 0.000 0.218 51 A C 1.937 179.535 177.584 0.025 0.000 1.175 51 A CA 1.949 54.032 52.037 0.077 0.000 0.628 51 A CB -0.524 18.491 19.000 0.024 0.000 0.814 51 A HN 0.325 nan 8.150 nan 0.000 0.444 52 D N -1.654 118.726 120.400 -0.033 0.000 2.144 52 D HA -0.119 4.522 4.640 0.000 0.000 0.200 52 D C 1.727 177.981 176.300 -0.077 0.000 0.978 52 D CA 1.674 55.632 54.000 -0.072 0.000 0.833 52 D CB -0.317 40.422 40.800 -0.102 0.000 0.961 52 D HN 0.742 nan 8.370 nan 0.000 0.470 53 H N -1.346 117.617 119.070 -0.178 0.000 2.355 53 H HA 0.069 4.625 4.556 0.000 0.000 0.303 53 H C 1.373 176.363 175.328 -0.563 0.000 1.061 53 H CA 1.222 56.954 56.048 -0.526 0.000 1.368 53 H CB -0.024 29.078 29.762 -1.100 0.000 1.412 53 H HN 0.027 nan 8.280 nan 0.000 0.523 54 F N -0.384 119.475 119.950 -0.152 0.000 2.746 54 F HA 0.353 4.881 4.527 0.000 0.000 0.297 54 F C 0.927 176.665 175.800 -0.103 0.000 1.113 54 F CA 0.605 58.530 58.000 -0.125 0.000 1.367 54 F CB 1.141 40.133 39.000 -0.012 0.000 1.111 54 F HN 0.359 nan 8.300 nan 0.000 0.590 55 G N -0.082 108.760 108.800 0.070 0.000 2.627 55 G HA2 0.208 4.168 3.960 0.000 0.000 0.680 55 G HA3 0.208 4.168 3.960 0.000 0.000 0.680 55 G C 0.424 175.349 174.900 0.042 0.000 1.341 55 G CA -0.693 44.422 45.100 0.026 0.000 0.835 55 G HN 0.248 nan 8.290 nan 0.000 0.643 56 A N 1.480 124.311 122.820 0.017 0.000 1.986 56 A HA -0.112 4.208 4.320 0.000 0.000 0.220 56 A C 2.205 179.805 177.584 0.027 0.000 1.171 56 A CA 2.308 54.358 52.037 0.022 0.000 0.640 56 A CB -0.436 18.573 19.000 0.014 0.000 0.811 56 A HN 1.741 nan 8.150 nan 0.000 0.451 57 N N -0.652 118.062 118.700 0.024 0.000 2.571 57 N HA -0.070 4.670 4.740 0.000 0.000 0.189 57 N C 1.011 176.533 175.510 0.020 0.000 1.154 57 N CA 0.734 53.796 53.050 0.020 0.000 0.907 57 N CB -0.384 38.112 38.487 0.014 0.000 0.977 57 N HN 0.333 nan 8.380 nan 0.000 0.449 58 M N 0.235 119.852 119.600 0.029 0.000 2.394 58 M HA 0.132 4.612 4.480 0.000 0.000 0.264 58 M C 0.161 176.465 176.300 0.007 0.000 1.073 58 M CA 0.446 55.752 55.300 0.011 0.000 1.111 58 M CB -0.192 32.419 32.600 0.017 0.000 1.401 58 M HN 0.037 nan 8.290 nan 0.000 0.448 59 I N 0.105 120.688 120.570 0.023 0.000 2.362 59 I HA 0.398 4.568 4.170 0.000 0.000 0.289 59 I C 0.502 176.632 176.117 0.022 0.000 0.994 59 I CA -1.250 60.065 61.300 0.025 0.000 1.158 59 I CB 0.459 38.484 38.000 0.042 0.000 1.315 59 I HN -0.080 nan 8.210 nan 0.000 0.451 60 A N 4.658 127.488 122.820 0.017 0.000 2.327 60 A HA 0.554 4.874 4.320 0.000 0.000 0.255 60 A C 1.475 179.070 177.584 0.018 0.000 1.099 60 A CA 0.461 52.507 52.037 0.014 0.000 0.801 60 A CB 0.221 19.227 19.000 0.011 0.000 1.062 60 A HN 0.915 nan 8.150 nan 0.000 0.496 61 A N 0.204 123.033 122.820 0.015 0.000 1.940 61 A HA -0.174 4.146 4.320 0.000 0.000 0.219 61 A C 1.311 178.905 177.584 0.016 0.000 1.176 61 A CA 2.205 54.251 52.037 0.016 0.000 0.631 61 A CB -0.866 18.141 19.000 0.012 0.000 0.814 61 A HN 0.914 nan 8.150 nan 0.000 0.446 62 D N -2.196 118.213 120.400 0.014 0.000 2.324 62 D HA 0.313 4.953 4.640 0.000 0.000 0.235 62 D C 1.117 177.427 176.300 0.016 0.000 1.095 62 D CA 0.835 54.843 54.000 0.014 0.000 0.871 62 D CB -0.671 40.136 40.800 0.011 0.000 0.906 62 D HN 0.771 nan 8.370 nan 0.000 0.522 63 G N 0.077 108.889 108.800 0.021 0.000 2.179 63 G HA2 -0.286 3.674 3.960 0.000 0.000 0.260 63 G HA3 -0.286 3.674 3.960 0.000 0.000 0.260 63 G C 0.488 175.403 174.900 0.024 0.000 0.977 63 G CA 0.549 45.664 45.100 0.026 0.000 0.641 63 G HN 0.829 nan 8.290 nan 0.000 0.533 64 T N -0.948 113.617 114.554 0.018 0.000 2.897 64 T HA 0.632 4.983 4.350 0.000 0.000 0.294 64 T C 0.499 175.207 174.700 0.012 0.000 1.004 64 T CA -0.330 61.779 62.100 0.014 0.000 1.106 64 T CB 2.188 71.062 68.868 0.010 0.000 0.949 64 T HN 1.193 nan 8.240 nan 0.000 0.520 65 L N 2.983 124.212 121.223 0.010 0.000 2.499 65 L HA 0.191 4.531 4.340 0.000 0.000 0.273 65 L C 0.518 177.383 176.870 -0.008 0.000 1.195 65 L CA 0.431 55.271 54.840 0.000 0.000 0.882 65 L CB 0.216 42.272 42.059 -0.006 0.000 1.133 65 L HN 0.664 nan 8.230 nan 0.000 0.483 66 Q N 5.641 125.432 119.800 -0.015 0.000 2.678 66 Q HA 0.086 4.427 4.340 0.000 0.000 0.222 66 Q C 0.907 176.888 176.000 -0.031 0.000 1.281 66 Q CA -0.028 55.764 55.803 -0.017 0.000 0.994 66 Q CB 0.391 29.122 28.738 -0.013 0.000 1.452 66 Q HN 0.748 nan 8.270 nan 0.000 0.570 67 R N 1.330 121.815 120.500 -0.025 0.000 2.094 67 R HA -0.291 4.050 4.340 0.000 0.000 0.239 67 R C 2.577 178.859 176.300 -0.031 0.000 1.137 67 R CA 2.557 58.639 56.100 -0.030 0.000 0.943 67 R CB -0.026 30.264 30.300 -0.016 0.000 0.850 67 R HN 0.542 nan 8.270 nan 0.000 0.433 68 R N 0.282 120.770 120.500 -0.019 0.000 2.083 68 R HA -0.075 4.265 4.340 0.000 0.000 0.237 68 R C 2.274 178.562 176.300 -0.020 0.000 1.137 68 R CA 1.908 57.999 56.100 -0.015 0.000 0.951 68 R CB -1.634 28.662 30.300 -0.008 0.000 0.851 68 R HN 0.501 nan 8.270 nan 0.000 0.434 69 A N 0.454 123.260 122.820 -0.023 0.000 1.933 69 A HA 0.043 4.363 4.320 0.000 0.000 0.218 69 A C 2.409 179.964 177.584 -0.048 0.000 1.175 69 A CA 1.656 53.678 52.037 -0.025 0.000 0.628 69 A CB -0.406 18.582 19.000 -0.019 0.000 0.814 69 A HN 0.548 nan 8.150 nan 0.000 0.444 70 L N -0.353 120.818 121.223 -0.086 0.000 2.044 70 L HA -0.053 4.288 4.340 0.000 0.000 0.205 70 L C 2.433 179.240 176.870 -0.104 0.000 1.075 70 L CA 2.175 56.916 54.840 -0.166 0.000 0.747 70 L CB -0.628 41.294 42.059 -0.228 0.000 0.903 70 L HN 0.431 nan 8.230 nan 0.000 0.435 71 R N -0.179 120.284 120.500 -0.060 0.000 2.103 71 R HA -0.222 4.119 4.340 0.000 0.000 0.242 71 R C 2.118 178.415 176.300 -0.004 0.000 1.142 71 R CA 2.195 58.280 56.100 -0.025 0.000 0.960 71 R CB -0.276 30.017 30.300 -0.013 0.000 0.858 71 R HN 0.559 nan 8.270 nan 0.000 0.439 72 E N -0.660 119.538 120.200 -0.004 0.000 2.204 72 E HA -0.213 4.138 4.350 0.000 0.000 0.194 72 E C 2.048 178.663 176.600 0.024 0.000 0.989 72 E CA 0.979 57.385 56.400 0.010 0.000 0.824 72 E CB 0.004 29.708 29.700 0.007 0.000 0.756 72 E HN 0.199 nan 8.360 nan 0.000 0.477 73 R N 1.228 121.744 120.500 0.026 0.000 2.062 73 R HA -0.079 4.261 4.340 0.000 0.000 0.226 73 R C 2.348 178.713 176.300 0.107 0.000 1.125 73 R CA 1.475 57.618 56.100 0.072 0.000 0.966 73 R CB -0.912 29.452 30.300 0.107 0.000 0.861 73 R HN 0.150 nan 8.270 nan 0.000 0.433 74 I N -0.269 120.360 120.570 0.098 0.000 2.454 74 I HA 0.026 4.196 4.170 0.000 0.000 0.254 74 I C 2.812 178.983 176.117 0.091 0.000 1.156 74 I CA 2.398 63.778 61.300 0.133 0.000 1.433 74 I CB -2.115 35.950 38.000 0.107 0.000 1.082 74 I HN 0.374 nan 8.210 nan 0.000 0.432 75 F N 0.390 120.375 119.950 0.059 0.000 2.325 75 F HA 0.492 5.019 4.527 0.000 0.000 0.299 75 F C 2.305 178.133 175.800 0.045 0.000 1.090 75 F CA 1.231 59.259 58.000 0.046 0.000 1.392 75 F CB -0.942 38.078 39.000 0.033 0.000 1.053 75 F HN 0.648 nan 8.300 nan 0.000 0.521 76 A N -0.475 122.375 122.820 0.049 0.000 2.545 76 A HA 0.501 4.822 4.320 0.000 0.000 0.277 76 A C 0.539 178.152 177.584 0.049 0.000 1.301 76 A CA 0.758 52.820 52.037 0.042 0.000 0.935 76 A CB -1.527 17.494 19.000 0.035 0.000 1.093 76 A HN 1.430 nan 8.150 nan 0.000 0.519 77 N N 0.817 119.556 118.700 0.065 0.000 2.805 77 N HA 0.373 5.113 4.740 0.000 0.000 0.216 77 N C -1.920 173.643 175.510 0.088 0.000 1.447 77 N CA -0.479 52.613 53.050 0.071 0.000 0.785 77 N CB -0.078 38.460 38.487 0.085 0.000 1.458 77 N HN -0.042 nan 8.380 nan 0.000 0.547 78 P HA -0.356 nan 4.420 nan 0.000 0.219 78 P C 1.413 178.763 177.300 0.083 0.000 1.158 78 P CA 2.207 65.347 63.100 0.067 0.000 0.895 78 P CB 0.151 31.879 31.700 0.046 0.000 0.792 79 E N -0.112 120.136 120.200 0.081 0.000 2.204 79 E HA -0.210 4.140 4.350 0.000 0.000 0.195 79 E C 1.673 178.366 176.600 0.155 0.000 0.990 79 E CA 0.874 57.332 56.400 0.097 0.000 0.821 79 E CB -0.573 29.174 29.700 0.078 0.000 0.750 79 E HN 0.208 nan 8.360 nan 0.000 0.477 80 E N 1.127 121.435 120.200 0.179 0.000 2.110 80 E HA -0.158 4.192 4.350 0.000 0.000 0.193 80 E C 2.152 178.950 176.600 0.330 0.000 0.988 80 E CA 1.169 57.744 56.400 0.292 0.000 0.804 80 E CB -0.189 29.728 29.700 0.362 0.000 0.745 80 E HN 0.223 nan 8.360 nan 0.000 0.458 81 K N 1.109 121.638 120.400 0.215 0.000 2.044 81 K HA -0.146 4.174 4.320 0.000 0.000 0.210 81 K C 1.870 178.555 176.600 0.141 0.000 1.049 81 K CA 1.443 57.826 56.287 0.159 0.000 0.927 81 K CB -0.768 31.790 32.500 0.097 0.000 0.713 81 K HN 0.265 nan 8.250 nan 0.000 0.443 82 N N -0.770 118.005 118.700 0.126 0.000 2.166 82 N HA -0.129 4.612 4.740 0.000 0.000 0.186 82 N C 1.454 177.020 175.510 0.094 0.000 1.019 82 N CA 1.504 54.604 53.050 0.082 0.000 0.856 82 N CB -0.507 38.021 38.487 0.068 0.000 0.993 82 N HN 0.560 nan 8.380 nan 0.000 0.426 83 W N 1.375 122.676 121.300 0.001 0.000 2.381 83 W HA -0.023 4.637 4.660 0.000 0.000 0.301 83 W C 2.065 178.564 176.519 -0.033 0.000 1.205 83 W CA 0.613 57.921 57.345 -0.061 0.000 1.285 83 W CB -0.399 28.951 29.460 -0.183 0.000 1.133 83 W HN 0.035 nan 8.180 nan 0.000 0.521 84 L N 1.565 122.978 121.223 0.318 0.000 2.056 84 L HA -0.193 4.147 4.340 0.000 0.000 0.207 84 L C 2.013 178.868 176.870 -0.025 0.000 1.078 84 L CA 2.103 57.067 54.840 0.207 0.000 0.749 84 L CB -1.231 41.015 42.059 0.312 0.000 0.901 84 L HN -0.060 nan 8.230 nan 0.000 0.433 85 N N 0.175 118.875 118.700 -0.000 0.000 2.166 85 N HA -0.150 4.590 4.740 0.000 0.000 0.186 85 N C 1.827 177.291 175.510 -0.076 0.000 1.019 85 N CA 1.526 54.561 53.050 -0.025 0.000 0.856 85 N CB -0.429 38.051 38.487 -0.012 0.000 0.993 85 N HN 0.524 nan 8.380 nan 0.000 0.426 86 A N 1.033 123.754 122.820 -0.165 0.000 1.933 86 A HA -0.096 4.224 4.320 0.000 0.000 0.218 86 A C 2.272 179.705 177.584 -0.252 0.000 1.175 86 A CA 0.959 52.873 52.037 -0.206 0.000 0.628 86 A CB -0.663 18.182 19.000 -0.259 0.000 0.814 86 A HN 0.252 nan 8.150 nan 0.000 0.444 87 L N -0.293 120.661 121.223 -0.448 0.000 2.027 87 L HA -0.069 4.271 4.340 0.000 0.000 0.206 87 L C 2.212 178.972 176.870 -0.182 0.000 1.074 87 L CA 1.721 56.303 54.840 -0.430 0.000 0.745 87 L CB -0.346 41.324 42.059 -0.649 0.000 0.898 87 L HN 0.386 nan 8.230 nan 0.000 0.433 88 L N -1.169 119.985 121.223 -0.116 0.000 2.217 88 L HA -0.181 4.159 4.340 0.000 0.000 0.211 88 L C 2.596 179.465 176.870 -0.003 0.000 1.107 88 L CA 1.030 55.846 54.840 -0.039 0.000 0.783 88 L CB -1.037 41.017 42.059 -0.008 0.000 0.919 88 L HN 0.518 nan 8.230 nan 0.000 0.442 89 H N 1.795 120.817 119.070 -0.079 0.000 2.265 89 H HA -0.157 4.399 4.556 0.000 0.000 0.295 89 H C -0.580 174.722 175.328 -0.044 0.000 1.084 89 H CA 2.409 58.425 56.048 -0.054 0.000 1.261 89 H CB -0.833 28.892 29.762 -0.063 0.000 1.360 89 H HN 0.164 nan 8.280 nan 0.000 0.487 90 P HA -0.118 nan 4.420 nan 0.000 0.217 90 P C 2.009 179.210 177.300 -0.164 0.000 1.150 90 P CA 1.091 64.061 63.100 -0.217 0.000 0.832 90 P CB -0.203 31.441 31.700 -0.095 0.000 0.787 91 L N -1.100 120.058 121.223 -0.109 0.000 2.093 91 L HA -0.109 4.232 4.340 0.000 0.000 0.208 91 L C 2.775 179.603 176.870 -0.071 0.000 1.085 91 L CA 1.209 56.004 54.840 -0.074 0.000 0.755 91 L CB -0.805 41.226 42.059 -0.046 0.000 0.904 91 L HN -0.140 nan 8.230 nan 0.000 0.435 92 I N -0.526 119.998 120.570 -0.077 0.000 2.252 92 I HA -0.288 3.882 4.170 0.000 0.000 0.245 92 I C 2.651 178.724 176.117 -0.074 0.000 1.102 92 I CA 1.228 62.500 61.300 -0.045 0.000 1.385 92 I CB -0.240 37.755 38.000 -0.008 0.000 1.064 92 I HN 0.336 nan 8.210 nan 0.000 0.414 93 Q N 0.196 119.894 119.800 -0.169 0.000 2.061 93 Q HA -0.311 4.029 4.340 0.000 0.000 0.204 93 Q C 2.234 178.161 176.000 -0.120 0.000 0.984 93 Q CA 1.863 57.565 55.803 -0.169 0.000 0.846 93 Q CB -0.261 28.327 28.738 -0.251 0.000 0.902 93 Q HN 0.531 nan 8.270 nan 0.000 0.421 94 Q N 0.652 120.391 119.800 -0.103 0.000 2.050 94 Q HA -0.253 4.088 4.340 0.000 0.000 0.202 94 Q C 1.916 177.899 176.000 -0.029 0.000 0.980 94 Q CA 1.590 57.352 55.803 -0.068 0.000 0.840 94 Q CB 0.050 28.747 28.738 -0.069 0.000 0.898 94 Q HN 0.189 nan 8.270 nan 0.000 0.424 95 E N -0.323 119.865 120.200 -0.021 0.000 2.106 95 E HA -0.124 4.226 4.350 0.000 0.000 0.192 95 E C 1.760 178.377 176.600 0.029 0.000 0.984 95 E CA 1.932 58.352 56.400 0.034 0.000 0.806 95 E CB -0.292 29.423 29.700 0.025 0.000 0.750 95 E HN 0.374 nan 8.360 nan 0.000 0.458 96 T N 0.904 115.441 114.554 -0.029 0.000 2.746 96 T HA -0.138 4.212 4.350 0.000 0.000 0.267 96 T C 1.637 176.233 174.700 -0.172 0.000 1.039 96 T CA 1.314 63.354 62.100 -0.100 0.000 1.142 96 T CB -0.169 68.623 68.868 -0.126 0.000 0.866 96 T HN 0.167 nan 8.240 nan 0.000 0.444 97 Q N 0.314 120.028 119.800 -0.145 0.000 2.119 97 Q HA -0.107 4.233 4.340 0.000 0.000 0.201 97 Q C 2.139 178.095 176.000 -0.073 0.000 0.972 97 Q CA 1.179 56.896 55.803 -0.143 0.000 0.847 97 Q CB -0.547 28.123 28.738 -0.113 0.000 0.903 97 Q HN 0.730 nan 8.270 nan 0.000 0.433 98 H N 0.809 119.819 119.070 -0.100 0.000 2.321 98 H HA -0.093 4.463 4.556 0.000 0.000 0.300 98 H C 1.663 176.951 175.328 -0.067 0.000 1.087 98 H CA 1.505 57.511 56.048 -0.071 0.000 1.319 98 H CB 0.442 30.171 29.762 -0.055 0.000 1.379 98 H HN 0.312 nan 8.280 nan 0.000 0.501 99 Q N 0.141 119.803 119.800 -0.229 0.000 2.167 99 Q HA -0.083 4.258 4.340 0.000 0.000 0.202 99 Q C 2.659 178.533 176.000 -0.210 0.000 0.970 99 Q CA 1.185 56.834 55.803 -0.257 0.000 0.855 99 Q CB 0.218 28.890 28.738 -0.111 0.000 0.911 99 Q HN 0.555 nan 8.270 nan 0.000 0.438 100 I N 0.637 121.090 120.570 -0.195 0.000 2.179 100 I HA -0.284 3.886 4.170 0.000 0.000 0.242 100 I C 2.398 178.429 176.117 -0.142 0.000 1.088 100 I CA 0.928 62.119 61.300 -0.181 0.000 1.357 100 I CB -0.215 37.638 38.000 -0.245 0.000 1.051 100 I HN 0.218 nan 8.210 nan 0.000 0.409 101 Q N 0.358 120.072 119.800 -0.143 0.000 2.135 101 Q HA -0.212 4.128 4.340 0.000 0.000 0.204 101 Q C 2.141 178.069 176.000 -0.121 0.000 0.981 101 Q CA 1.358 57.098 55.803 -0.105 0.000 0.856 101 Q CB -0.290 28.401 28.738 -0.078 0.000 0.902 101 Q HN 0.530 nan 8.270 nan 0.000 0.425 102 Q N -0.499 119.177 119.800 -0.206 0.000 2.378 102 Q HA 0.135 4.476 4.340 0.000 0.000 0.205 102 Q C 0.161 176.088 176.000 -0.121 0.000 0.954 102 Q CA 0.258 55.945 55.803 -0.193 0.000 0.901 102 Q CB 0.077 28.610 28.738 -0.342 0.000 0.981 102 Q HN 0.197 nan 8.270 nan 0.000 0.483 103 A N 1.142 123.897 122.820 -0.108 0.000 2.401 103 A HA 0.239 4.559 4.320 0.000 0.000 0.259 103 A C 1.066 178.622 177.584 -0.046 0.000 1.103 103 A CA 0.219 52.212 52.037 -0.072 0.000 0.789 103 A CB 0.257 19.215 19.000 -0.071 0.000 1.035 103 A HN 0.277 nan 8.150 nan 0.000 0.491 104 T N -0.614 113.919 114.554 -0.034 0.000 3.069 104 T HA 0.199 4.549 4.350 0.000 0.000 0.252 104 T C 0.751 175.443 174.700 -0.013 0.000 1.053 104 T CA 0.394 62.484 62.100 -0.017 0.000 0.964 104 T CB -0.703 68.158 68.868 -0.012 0.000 1.005 104 T HN 0.856 nan 8.240 nan 0.000 0.532 105 S N 2.022 117.702 115.700 -0.034 0.000 2.600 105 S HA 0.305 4.776 4.470 0.000 0.000 0.265 105 S C -1.555 173.027 174.600 -0.031 0.000 1.325 105 S CA -1.029 57.139 58.200 -0.053 0.000 1.002 105 S CB 0.643 63.772 63.200 -0.119 0.000 0.921 105 S HN 0.013 nan 8.310 nan 0.000 0.554 106 P HA 0.003 nan 4.420 nan 0.000 0.217 106 P C -0.173 177.236 177.300 0.181 0.000 1.148 106 P CA 1.445 64.598 63.100 0.088 0.000 0.828 106 P CB -0.256 31.525 31.700 0.135 0.000 0.783 107 Y N -3.768 116.594 120.300 0.103 0.000 2.655 107 Y HA 0.601 5.151 4.550 0.000 0.000 0.336 107 Y C -0.901 175.034 175.900 0.059 0.000 1.154 107 Y CA -2.189 55.968 58.100 0.096 0.000 1.055 107 Y CB 0.664 39.215 38.460 0.151 0.000 1.295 107 Y HN -0.250 nan 8.280 nan 0.000 0.465 108 V N 0.287 120.276 119.914 0.125 0.000 2.815 108 V HA 0.746 4.866 4.120 0.000 0.000 0.314 108 V C -1.312 174.842 176.094 0.101 0.000 1.064 108 V CA -1.062 61.247 62.300 0.016 0.000 0.952 108 V CB 1.750 33.558 31.823 -0.024 0.000 1.020 108 V HN 0.887 nan 8.190 nan 0.000 0.439 109 L N 4.135 125.386 121.223 0.046 0.000 2.277 109 L HA 0.582 4.922 4.340 0.000 0.000 0.284 109 L C -1.057 175.881 176.870 0.113 0.000 1.028 109 L CA -0.197 54.656 54.840 0.021 0.000 0.835 109 L CB 0.989 43.000 42.059 -0.081 0.000 1.215 109 L HN 0.932 nan 8.230 nan 0.000 0.425 110 W N 6.835 128.072 121.300 -0.105 0.000 2.308 110 W HA 0.510 5.170 4.660 0.000 0.000 0.311 110 W C -1.108 175.370 176.519 -0.068 0.000 1.088 110 W CA -1.042 56.255 57.345 -0.081 0.000 1.309 110 W CB 1.018 30.423 29.460 -0.092 0.000 1.229 110 W HN 0.222 nan 8.180 nan 0.000 0.427 111 V N 8.164 128.051 119.914 -0.046 0.000 2.368 111 V HA 0.252 4.372 4.120 0.000 0.000 0.266 111 V C -0.242 175.658 176.094 -0.323 0.000 1.045 111 V CA -0.733 61.471 62.300 -0.160 0.000 0.899 111 V CB 0.733 32.529 31.823 -0.046 0.000 1.006 111 V HN 0.245 nan 8.190 nan 0.000 0.470 112 V N 7.841 127.500 119.914 -0.426 0.000 2.340 112 V HA 0.246 4.366 4.120 0.000 0.000 0.277 112 V C -1.680 174.255 176.094 -0.265 0.000 1.017 112 V CA -1.220 60.796 62.300 -0.473 0.000 0.820 112 V CB 1.482 32.800 31.823 -0.842 0.000 1.028 112 V HN 0.611 nan 8.190 nan 0.000 0.436 113 P HA -0.115 nan 4.420 nan 0.000 0.216 113 P C 1.090 178.332 177.300 -0.096 0.000 1.153 113 P CA 1.373 64.412 63.100 -0.102 0.000 0.858 113 P CB 0.237 31.896 31.700 -0.067 0.000 0.789 114 L N -1.484 119.675 121.223 -0.108 0.000 2.805 114 L HA 0.108 4.448 4.340 0.000 0.000 0.237 114 L C 1.715 178.525 176.870 -0.100 0.000 1.252 114 L CA -0.286 54.505 54.840 -0.082 0.000 1.064 114 L CB -0.536 41.486 42.059 -0.062 0.000 1.361 114 L HN -0.026 nan 8.230 nan 0.000 0.474 115 L N -0.270 120.876 121.223 -0.130 0.000 2.012 115 L HA -0.197 4.143 4.340 0.000 0.000 0.210 115 L C 2.268 179.164 176.870 0.045 0.000 1.073 115 L CA 1.871 56.643 54.840 -0.114 0.000 0.748 115 L CB -0.080 41.906 42.059 -0.122 0.000 0.891 115 L HN 0.110 nan 8.230 nan 0.000 0.431 116 V N -0.885 119.086 119.914 0.095 0.000 2.407 116 V HA -0.192 3.928 4.120 0.000 0.000 0.245 116 V C 2.428 178.596 176.094 0.123 0.000 1.041 116 V CA 1.521 63.949 62.300 0.214 0.000 1.040 116 V CB -0.574 31.307 31.823 0.097 0.000 0.671 116 V HN 0.400 nan 8.190 nan 0.000 0.455 117 E N 1.021 121.242 120.200 0.035 0.000 2.085 117 E HA -0.175 4.175 4.350 0.000 0.000 0.194 117 E C 1.636 178.227 176.600 -0.015 0.000 0.994 117 E CA 1.457 57.862 56.400 0.008 0.000 0.801 117 E CB -0.282 29.411 29.700 -0.011 0.000 0.743 117 E HN 0.522 nan 8.360 nan 0.000 0.453 118 N N -0.502 118.171 118.700 -0.045 0.000 2.230 118 N HA 0.105 4.845 4.740 0.000 0.000 0.202 118 N C -0.650 174.775 175.510 -0.141 0.000 1.119 118 N CA 0.208 53.214 53.050 -0.073 0.000 0.851 118 N CB 0.849 39.302 38.487 -0.057 0.000 0.990 118 N HN -0.136 nan 8.380 nan 0.000 0.497 119 S N 0.024 115.592 115.700 -0.219 0.000 3.641 119 S HA -0.149 4.321 4.470 0.000 0.000 0.346 119 S C 0.943 175.112 174.600 -0.718 0.000 1.074 119 S CA 0.163 57.993 58.200 -0.616 0.000 1.026 119 S CB -1.785 61.199 63.200 -0.359 0.000 0.908 119 S HN 0.408 nan 8.310 nan 0.000 0.479 120 L N -0.111 120.855 121.223 -0.427 0.000 2.552 120 L HA -0.023 4.317 4.340 0.000 0.000 0.227 120 L C 1.957 178.742 176.870 -0.141 0.000 1.146 120 L CA 0.842 55.561 54.840 -0.202 0.000 0.858 120 L CB -0.394 41.587 42.059 -0.129 0.000 0.969 120 L HN 0.753 nan 8.230 nan 0.000 0.451 121 Y N -1.435 118.863 120.300 -0.004 0.000 2.497 121 Y HA -0.084 4.466 4.550 0.000 0.000 0.292 121 Y C 2.076 177.995 175.900 0.032 0.000 1.137 121 Y CA 0.176 58.276 58.100 0.001 0.000 1.285 121 Y CB -0.917 37.526 38.460 -0.028 0.000 0.991 121 Y HN -0.012 nan 8.280 nan 0.000 0.556 122 K N 0.518 120.841 120.400 -0.129 0.000 2.362 122 K HA -0.042 4.278 4.320 0.000 0.000 0.200 122 K C 1.121 177.737 176.600 0.026 0.000 1.046 122 K CA 0.781 57.060 56.287 -0.013 0.000 0.952 122 K CB 0.046 32.484 32.500 -0.103 0.000 0.753 122 K HN 0.159 nan 8.250 nan 0.000 0.466 123 K N -0.058 120.384 120.400 0.069 0.000 2.372 123 K HA 0.211 4.531 4.320 0.000 0.000 0.200 123 K C -0.005 176.638 176.600 0.072 0.000 1.022 123 K CA -0.001 56.324 56.287 0.063 0.000 1.125 123 K CB 1.084 33.633 32.500 0.082 0.000 0.855 123 K HN 0.017 nan 8.250 nan 0.000 0.524 124 A N 0.673 123.559 122.820 0.110 0.000 2.325 124 A HA 0.428 4.748 4.320 0.000 0.000 0.333 124 A C 0.393 177.905 177.584 -0.120 0.000 1.155 124 A CA -0.590 51.464 52.037 0.028 0.000 0.814 124 A CB 0.588 19.647 19.000 0.099 0.000 1.206 124 A HN 0.170 nan 8.150 nan 0.000 0.482 125 N N -0.454 118.044 118.700 -0.337 0.000 2.368 125 N HA 0.108 4.848 4.740 0.000 0.000 0.176 125 N C 0.480 175.796 175.510 -0.322 0.000 1.021 125 N CA 0.689 53.481 53.050 -0.429 0.000 0.888 125 N CB 0.182 38.062 38.487 -1.013 0.000 0.995 125 N HN 0.640 nan 8.380 nan 0.000 0.437 126 R N 0.219 120.507 120.500 -0.353 0.000 2.651 126 R HA 0.470 4.810 4.340 0.000 0.000 0.278 126 R C -2.087 174.106 176.300 -0.178 0.000 1.010 126 R CA -0.514 55.448 56.100 -0.229 0.000 0.896 126 R CB 1.552 31.671 30.300 -0.302 0.000 1.211 126 R HN -0.237 nan 8.270 nan 0.000 0.456 127 V N 5.428 125.288 119.914 -0.090 0.000 2.378 127 V HA 0.454 4.574 4.120 0.000 0.000 0.288 127 V C -0.972 175.108 176.094 -0.024 0.000 1.016 127 V CA -0.778 61.488 62.300 -0.057 0.000 0.840 127 V CB 1.285 33.087 31.823 -0.034 0.000 0.994 127 V HN 0.632 nan 8.190 nan 0.000 0.431 128 L N 6.895 128.105 121.223 -0.021 0.000 2.322 128 L HA 0.752 5.092 4.340 0.000 0.000 0.281 128 L C -0.583 176.304 176.870 0.028 0.000 1.014 128 L CA 0.011 54.881 54.840 0.050 0.000 0.815 128 L CB 1.840 43.961 42.059 0.102 0.000 1.247 128 L HN 0.406 nan 8.230 nan 0.000 0.421 129 V N 5.830 125.769 119.914 0.040 0.000 2.448 129 V HA 0.408 4.528 4.120 0.000 0.000 0.295 129 V C -0.415 175.705 176.094 0.044 0.000 1.025 129 V CA -0.742 61.571 62.300 0.023 0.000 0.859 129 V CB 1.885 33.710 31.823 0.003 0.000 0.988 129 V HN 0.596 nan 8.190 nan 0.000 0.431 130 V N 4.877 124.816 119.914 0.041 0.000 2.406 130 V HA 0.495 4.615 4.120 0.000 0.000 0.272 130 V C -0.544 175.568 176.094 0.030 0.000 1.043 130 V CA 0.135 62.465 62.300 0.050 0.000 0.915 130 V CB 1.535 33.394 31.823 0.061 0.000 0.988 130 V HN 1.029 nan 8.190 nan 0.000 0.466 131 D N 4.484 124.901 120.400 0.028 0.000 2.362 131 D HA 0.697 5.337 4.640 0.000 0.000 0.247 131 D C -0.638 175.672 176.300 0.017 0.000 1.050 131 D CA -0.142 53.869 54.000 0.018 0.000 0.839 131 D CB 2.184 42.994 40.800 0.016 0.000 1.283 131 D HN 0.645 nan 8.370 nan 0.000 0.477 132 V N 0.368 120.289 119.914 0.012 0.000 3.181 132 V HA 0.767 4.888 4.120 0.000 0.000 0.308 132 V C -0.092 176.006 176.094 0.007 0.000 1.214 132 V CA -0.814 61.492 62.300 0.011 0.000 1.053 132 V CB 1.111 32.941 31.823 0.012 0.000 1.069 132 V HN 0.661 nan 8.190 nan 0.000 0.441 133 S N 0.361 116.065 115.700 0.007 0.000 2.593 133 S HA 0.441 4.911 4.470 0.000 0.000 0.269 133 S C -1.740 172.863 174.600 0.005 0.000 1.334 133 S CA -0.353 57.850 58.200 0.005 0.000 1.015 133 S CB 0.804 64.007 63.200 0.005 0.000 0.912 133 S HN 0.718 nan 8.310 nan 0.000 0.541 134 P HA -0.111 nan 4.420 nan 0.000 0.216 134 P C 1.468 178.771 177.300 0.005 0.000 1.150 134 P CA 1.319 64.421 63.100 0.003 0.000 0.837 134 P CB 0.040 31.741 31.700 0.002 0.000 0.786 135 E N -0.786 119.417 120.200 0.005 0.000 2.085 135 E HA -0.162 4.188 4.350 0.000 0.000 0.194 135 E C 1.828 178.433 176.600 0.008 0.000 0.994 135 E CA 1.969 58.373 56.400 0.006 0.000 0.801 135 E CB -1.209 28.494 29.700 0.005 0.000 0.743 135 E HN 0.081 nan 8.360 nan 0.000 0.453 136 T N 0.654 115.213 114.554 0.007 0.000 2.708 136 T HA -0.187 4.163 4.350 0.000 0.000 0.266 136 T C 1.755 176.461 174.700 0.010 0.000 1.037 136 T CA 1.554 63.659 62.100 0.009 0.000 1.146 136 T CB -0.268 68.605 68.868 0.009 0.000 0.865 136 T HN 0.297 nan 8.240 nan 0.000 0.435 137 Q N 0.331 120.136 119.800 0.010 0.000 2.112 137 Q HA -0.097 4.243 4.340 0.000 0.000 0.206 137 Q C 2.419 178.427 176.000 0.014 0.000 0.987 137 Q CA 1.314 57.123 55.803 0.011 0.000 0.858 137 Q CB -0.453 28.290 28.738 0.008 0.000 0.905 137 Q HN 0.489 nan 8.270 nan 0.000 0.420 138 L N 0.176 121.407 121.223 0.013 0.000 1.994 138 L HA -0.230 4.110 4.340 0.000 0.000 0.208 138 L C 2.728 179.608 176.870 0.018 0.000 1.071 138 L CA 1.614 56.464 54.840 0.017 0.000 0.745 138 L CB -0.641 41.427 42.059 0.015 0.000 0.892 138 L HN 0.086 nan 8.230 nan 0.000 0.431 139 K N 0.451 120.859 120.400 0.014 0.000 2.026 139 K HA -0.129 4.191 4.320 0.000 0.000 0.208 139 K C 2.140 178.748 176.600 0.013 0.000 1.048 139 K CA 1.356 57.650 56.287 0.012 0.000 0.929 139 K CB -0.366 32.140 32.500 0.009 0.000 0.713 139 K HN 0.370 nan 8.250 nan 0.000 0.439 140 R N -0.353 120.155 120.500 0.013 0.000 2.092 140 R HA -0.007 4.333 4.340 0.000 0.000 0.231 140 R C 2.723 179.032 176.300 0.015 0.000 1.119 140 R CA 1.909 58.017 56.100 0.013 0.000 0.970 140 R CB -0.624 29.684 30.300 0.013 0.000 0.864 140 R HN 0.405 nan 8.270 nan 0.000 0.440 141 T N 1.234 115.799 114.554 0.019 0.000 2.812 141 T HA -0.059 4.291 4.350 0.000 0.000 0.264 141 T C 1.891 176.607 174.700 0.027 0.000 1.042 141 T CA 1.065 63.180 62.100 0.026 0.000 1.140 141 T CB -0.046 68.842 68.868 0.033 0.000 0.870 141 T HN 0.127 nan 8.240 nan 0.000 0.445 142 M N 0.945 120.560 119.600 0.025 0.000 2.065 142 M HA -0.202 4.278 4.480 0.000 0.000 0.259 142 M C 2.623 178.929 176.300 0.010 0.000 1.069 142 M CA 1.818 57.130 55.300 0.020 0.000 1.110 142 M CB -0.406 32.204 32.600 0.018 0.000 1.328 142 M HN 0.231 nan 8.290 nan 0.000 0.405 143 Q N 0.259 120.065 119.800 0.009 0.000 2.002 143 Q HA -0.243 4.097 4.340 0.000 0.000 0.204 143 Q C 2.141 178.144 176.000 0.005 0.000 0.988 143 Q CA 1.954 57.760 55.803 0.005 0.000 0.843 143 Q CB -0.176 28.565 28.738 0.006 0.000 0.908 143 Q HN 0.339 nan 8.270 nan 0.000 0.420 144 R N -0.261 120.243 120.500 0.008 0.000 2.096 144 R HA -0.170 4.171 4.340 0.000 0.000 0.240 144 R C 0.680 176.984 176.300 0.006 0.000 1.139 144 R CA 1.967 58.072 56.100 0.008 0.000 0.952 144 R CB -0.004 30.303 30.300 0.012 0.000 0.854 144 R HN 0.364 nan 8.270 nan 0.000 0.436 145 D N -0.233 120.171 120.400 0.007 0.000 2.369 145 D HA 0.003 4.643 4.640 0.000 0.000 0.211 145 D C -0.430 175.861 176.300 -0.014 0.000 1.077 145 D CA 0.186 54.187 54.000 0.002 0.000 0.842 145 D CB 0.010 40.819 40.800 0.014 0.000 0.947 145 D HN 0.182 nan 8.370 nan 0.000 0.509 146 D N 0.694 121.086 120.400 -0.013 0.000 2.904 146 D HA -0.169 4.471 4.640 0.000 0.000 0.231 146 D C -0.632 175.639 176.300 -0.047 0.000 1.185 146 D CA 0.392 54.378 54.000 -0.023 0.000 0.783 146 D CB -0.848 39.939 40.800 -0.023 0.000 0.961 146 D HN 0.122 nan 8.370 nan 0.000 0.409 147 V N -1.486 118.402 119.914 -0.043 0.000 3.130 147 V HA 0.813 4.934 4.120 0.000 0.000 0.310 147 V C 0.684 176.763 176.094 -0.025 0.000 1.158 147 V CA -0.380 61.870 62.300 -0.083 0.000 1.029 147 V CB 1.709 33.461 31.823 -0.118 0.000 1.057 147 V HN 0.253 nan 8.190 nan 0.000 0.436 148 T N 0.075 114.619 114.554 -0.017 0.000 2.813 148 T HA 0.258 4.608 4.350 0.000 0.000 0.297 148 T C 1.156 175.896 174.700 0.067 0.000 1.036 148 T CA 0.714 62.831 62.100 0.028 0.000 1.044 148 T CB 0.930 69.820 68.868 0.036 0.000 0.993 148 T HN 1.046 nan 8.240 nan 0.000 0.535 149 R N 1.118 121.646 120.500 0.048 0.000 2.075 149 R HA -0.014 4.326 4.340 0.000 0.000 0.232 149 R C 2.401 178.733 176.300 0.052 0.000 1.126 149 R CA 2.225 58.351 56.100 0.044 0.000 0.963 149 R CB -0.955 29.361 30.300 0.027 0.000 0.858 149 R HN 0.775 nan 8.270 nan 0.000 0.435 150 E N 0.342 120.576 120.200 0.057 0.000 2.110 150 E HA -0.246 4.104 4.350 0.000 0.000 0.193 150 E C 1.743 178.382 176.600 0.066 0.000 0.988 150 E CA 1.605 58.035 56.400 0.050 0.000 0.804 150 E CB -1.000 28.728 29.700 0.046 0.000 0.745 150 E HN 0.775 nan 8.360 nan 0.000 0.458 151 H N -0.175 118.897 119.070 0.002 0.000 2.321 151 H HA -0.046 4.510 4.556 0.000 0.000 0.300 151 H C 2.119 177.448 175.328 0.002 0.000 1.087 151 H CA 2.031 58.080 56.048 0.002 0.000 1.319 151 H CB -0.046 29.717 29.762 0.002 0.000 1.379 151 H HN 0.238 nan 8.280 nan 0.000 0.501 152 V N 0.624 120.601 119.914 0.104 0.000 2.548 152 V HA -0.160 3.960 4.120 0.000 0.000 0.249 152 V C 2.024 178.114 176.094 -0.006 0.000 1.055 152 V CA 1.881 64.205 62.300 0.041 0.000 1.065 152 V CB -0.384 31.475 31.823 0.060 0.000 0.681 152 V HN 0.501 nan 8.190 nan 0.000 0.462 153 E N -0.053 120.146 120.200 -0.001 0.000 2.153 153 E HA -0.258 4.093 4.350 0.000 0.000 0.194 153 E C 2.310 178.890 176.600 -0.033 0.000 0.988 153 E CA 1.174 57.567 56.400 -0.011 0.000 0.811 153 E CB -0.101 29.598 29.700 -0.001 0.000 0.746 153 E HN 0.685 nan 8.360 nan 0.000 0.466 154 Q N 0.191 119.953 119.800 -0.063 0.000 2.123 154 Q HA -0.093 4.247 4.340 0.000 0.000 0.199 154 Q C 2.241 178.188 176.000 -0.089 0.000 0.966 154 Q CA 0.866 56.618 55.803 -0.085 0.000 0.845 154 Q CB 0.027 28.685 28.738 -0.132 0.000 0.907 154 Q HN 0.326 nan 8.270 nan 0.000 0.439 155 I N 0.653 121.160 120.570 -0.106 0.000 2.226 155 I HA -0.291 3.879 4.170 0.000 0.000 0.245 155 I C 2.133 178.224 176.117 -0.043 0.000 1.100 155 I CA 1.055 62.310 61.300 -0.076 0.000 1.374 155 I CB -0.305 37.657 38.000 -0.063 0.000 1.057 155 I HN 0.206 nan 8.210 nan 0.000 0.413 156 L N 0.675 121.879 121.223 -0.032 0.000 2.042 156 L HA -0.211 4.129 4.340 0.000 0.000 0.210 156 L C 2.758 179.616 176.870 -0.021 0.000 1.076 156 L CA 1.502 56.330 54.840 -0.020 0.000 0.749 156 L CB -0.829 41.223 42.059 -0.012 0.000 0.893 156 L HN 0.272 nan 8.230 nan 0.000 0.432 157 A N -0.418 122.387 122.820 -0.025 0.000 2.119 157 A HA 0.078 4.398 4.320 0.000 0.000 0.217 157 A C 2.373 179.944 177.584 -0.022 0.000 1.153 157 A CA 1.289 53.314 52.037 -0.021 0.000 0.692 157 A CB -0.340 18.648 19.000 -0.021 0.000 0.799 157 A HN 0.404 nan 8.150 nan 0.000 0.458 158 A N -0.955 121.848 122.820 -0.028 0.000 2.030 158 A HA 0.158 4.478 4.320 0.000 0.000 0.215 158 A C 1.290 178.862 177.584 -0.020 0.000 1.164 158 A CA 0.134 52.155 52.037 -0.026 0.000 0.697 158 A CB -0.074 18.905 19.000 -0.035 0.000 0.827 158 A HN 0.609 nan 8.150 nan 0.000 0.457 159 Q N -0.426 119.362 119.800 -0.020 0.000 2.317 159 Q HA 0.551 4.891 4.340 0.000 0.000 0.229 159 Q C 0.224 176.217 176.000 -0.012 0.000 0.984 159 Q CA -0.335 55.458 55.803 -0.016 0.000 0.911 159 Q CB 0.892 29.619 28.738 -0.017 0.000 1.217 159 Q HN 0.433 nan 8.270 nan 0.000 0.501 160 A N 1.091 123.906 122.820 -0.009 0.000 2.492 160 A HA 0.159 4.479 4.320 0.000 0.000 0.236 160 A C 0.428 178.007 177.584 -0.008 0.000 1.078 160 A CA 0.068 52.102 52.037 -0.005 0.000 0.773 160 A CB -0.117 18.884 19.000 0.002 0.000 1.023 160 A HN 0.737 nan 8.150 nan 0.000 0.504 161 T N -1.148 113.401 114.554 -0.008 0.000 2.816 161 T HA 0.298 4.648 4.350 0.000 0.000 0.282 161 T C 1.243 175.936 174.700 -0.011 0.000 0.993 161 T CA 0.117 62.211 62.100 -0.009 0.000 0.994 161 T CB 0.685 69.548 68.868 -0.009 0.000 1.025 161 T HN 0.721 nan 8.240 nan 0.000 0.529 162 R N 0.361 120.855 120.500 -0.010 0.000 2.096 162 R HA -0.172 4.168 4.340 0.000 0.000 0.240 162 R C 2.018 178.310 176.300 -0.014 0.000 1.139 162 R CA 2.136 58.230 56.100 -0.010 0.000 0.952 162 R CB -0.382 29.914 30.300 -0.007 0.000 0.854 162 R HN 0.812 nan 8.270 nan 0.000 0.436 163 E N -0.087 120.104 120.200 -0.014 0.000 2.152 163 E HA -0.071 4.279 4.350 0.000 0.000 0.192 163 E C 1.745 178.329 176.600 -0.027 0.000 0.983 163 E CA 1.157 57.546 56.400 -0.018 0.000 0.818 163 E CB -0.107 29.584 29.700 -0.014 0.000 0.758 163 E HN 0.467 nan 8.360 nan 0.000 0.467 164 A N 1.011 123.816 122.820 -0.025 0.000 1.930 164 A HA -0.158 4.162 4.320 0.000 0.000 0.217 164 A C 2.005 179.558 177.584 -0.051 0.000 1.175 164 A CA 1.283 53.301 52.037 -0.032 0.000 0.627 164 A CB -0.248 18.743 19.000 -0.016 0.000 0.815 164 A HN 0.073 nan 8.150 nan 0.000 0.443 165 R N -0.499 119.977 120.500 -0.040 0.000 2.066 165 R HA 0.038 4.378 4.340 0.000 0.000 0.232 165 R C 1.975 178.239 176.300 -0.060 0.000 1.131 165 R CA 1.333 57.403 56.100 -0.049 0.000 0.955 165 R CB -0.503 29.779 30.300 -0.029 0.000 0.851 165 R HN 0.475 nan 8.270 nan 0.000 0.432 166 L N 0.376 121.573 121.223 -0.043 0.000 2.191 166 L HA -0.119 4.221 4.340 0.000 0.000 0.212 166 L C 2.604 179.440 176.870 -0.057 0.000 1.103 166 L CA 0.934 55.751 54.840 -0.038 0.000 0.769 166 L CB -0.561 41.484 42.059 -0.023 0.000 0.908 166 L HN 0.258 nan 8.230 nan 0.000 0.438 167 A N 0.086 122.863 122.820 -0.072 0.000 1.972 167 A HA -0.130 4.190 4.320 0.000 0.000 0.219 167 A C 2.108 179.609 177.584 -0.137 0.000 1.169 167 A CA 1.807 53.792 52.037 -0.087 0.000 0.635 167 A CB -0.579 18.370 19.000 -0.084 0.000 0.810 167 A HN 0.354 nan 8.150 nan 0.000 0.446 168 V N -4.031 115.764 119.914 -0.199 0.000 3.647 168 V HA 0.622 4.742 4.120 0.000 0.000 0.279 168 V C 0.935 176.918 176.094 -0.185 0.000 1.314 168 V CA -0.008 62.111 62.300 -0.303 0.000 1.125 168 V CB -1.064 30.367 31.823 -0.654 0.000 0.907 168 V HN 0.546 nan 8.190 nan 0.000 0.434 169 A N 0.783 123.540 122.820 -0.106 0.000 2.388 169 A HA 0.400 4.720 4.320 0.000 0.000 0.257 169 A C 0.901 178.470 177.584 -0.024 0.000 1.095 169 A CA 0.184 52.189 52.037 -0.053 0.000 0.791 169 A CB 0.240 19.226 19.000 -0.023 0.000 1.029 169 A HN 0.418 nan 8.150 nan 0.000 0.489 170 D N 0.340 120.741 120.400 0.001 0.000 2.262 170 D HA 0.034 4.674 4.640 0.000 0.000 0.212 170 D C -0.357 175.986 176.300 0.071 0.000 0.964 170 D CA 1.108 55.128 54.000 0.033 0.000 0.875 170 D CB 0.298 41.122 40.800 0.041 0.000 0.996 170 D HN 0.624 nan 8.370 nan 0.000 0.497 171 D N 0.172 120.626 120.400 0.090 0.000 2.527 171 D HA 0.385 5.025 4.640 0.000 0.000 0.233 171 D C -0.597 175.756 176.300 0.089 0.000 1.063 171 D CA -0.514 53.556 54.000 0.116 0.000 0.880 171 D CB 3.384 44.304 40.800 0.200 0.000 1.457 171 D HN -0.279 nan 8.370 nan 0.000 0.475 172 V N 1.860 121.820 119.914 0.077 0.000 2.577 172 V HA 0.404 4.524 4.120 0.000 0.000 0.303 172 V C -0.227 175.908 176.094 0.068 0.000 1.042 172 V CA -0.828 61.509 62.300 0.061 0.000 0.872 172 V CB 2.247 34.092 31.823 0.036 0.000 0.998 172 V HN 0.476 nan 8.190 nan 0.000 0.423 173 I N 3.633 124.249 120.570 0.077 0.000 2.339 173 I HA 0.480 4.650 4.170 0.000 0.000 0.290 173 I C -0.615 175.533 176.117 0.051 0.000 0.994 173 I CA -0.275 61.069 61.300 0.073 0.000 1.191 173 I CB 1.325 39.389 38.000 0.106 0.000 1.343 173 I HN 0.680 nan 8.210 nan 0.000 0.458 174 D N 5.750 126.171 120.400 0.035 0.000 2.295 174 D HA 0.107 4.747 4.640 0.000 0.000 0.248 174 D C -0.161 176.153 176.300 0.023 0.000 1.154 174 D CA 0.136 54.151 54.000 0.025 0.000 0.857 174 D CB 1.086 41.897 40.800 0.018 0.000 1.117 174 D HN 0.559 nan 8.370 nan 0.000 0.468 175 N N 2.618 121.331 118.700 0.023 0.000 2.200 175 N HA 0.011 4.751 4.740 0.000 0.000 0.224 175 N C 0.226 175.745 175.510 0.015 0.000 1.179 175 N CA -0.146 52.916 53.050 0.020 0.000 0.877 175 N CB -0.162 38.341 38.487 0.026 0.000 1.072 175 N HN 0.594 nan 8.380 nan 0.000 0.519 176 N N -1.700 117.008 118.700 0.012 0.000 2.313 176 N HA 0.167 4.907 4.740 0.000 0.000 0.207 176 N C 0.834 176.348 175.510 0.007 0.000 1.141 176 N CA -0.361 52.695 53.050 0.010 0.000 0.830 176 N CB 0.603 39.095 38.487 0.009 0.000 1.008 176 N HN -0.001 nan 8.380 nan 0.000 0.481 177 G N 0.243 109.047 108.800 0.007 0.000 3.099 177 G HA2 0.632 4.592 3.960 0.000 0.000 0.151 177 G HA3 0.632 4.592 3.960 0.000 0.000 0.151 177 G C -0.810 174.093 174.900 0.004 0.000 1.265 177 G CA -0.617 44.486 45.100 0.005 0.000 0.981 177 G HN 0.312 nan 8.290 nan 0.000 0.601 178 A N 0.868 123.689 122.820 0.002 0.000 2.450 178 A HA 0.522 4.842 4.320 0.000 0.000 0.255 178 A C -0.669 176.915 177.584 0.000 0.000 1.096 178 A CA -0.742 51.296 52.037 0.001 0.000 0.778 178 A CB 0.414 19.413 19.000 -0.002 0.000 1.031 178 A HN 0.348 nan 8.150 nan 0.000 0.494 179 P HA -0.110 nan 4.420 nan 0.000 0.218 179 P C 0.793 178.090 177.300 -0.004 0.000 1.148 179 P CA 1.970 65.071 63.100 0.001 0.000 0.822 179 P CB -0.174 31.527 31.700 0.001 0.000 0.784 180 D N -0.787 119.609 120.400 -0.007 0.000 2.325 180 D HA 0.379 5.019 4.640 0.000 0.000 0.234 180 D C 1.631 177.922 176.300 -0.014 0.000 1.122 180 D CA 0.492 54.484 54.000 -0.012 0.000 0.850 180 D CB -0.477 40.317 40.800 -0.011 0.000 0.921 180 D HN 0.261 nan 8.370 nan 0.000 0.513 181 A N -0.215 122.598 122.820 -0.012 0.000 2.348 181 A HA 0.327 4.647 4.320 0.000 0.000 0.224 181 A C 1.920 179.493 177.584 -0.019 0.000 1.227 181 A CA 0.110 52.139 52.037 -0.014 0.000 0.885 181 A CB -0.039 18.957 19.000 -0.008 0.000 0.933 181 A HN 0.420 nan 8.150 nan 0.000 0.506 182 I N 0.276 120.835 120.570 -0.019 0.000 2.179 182 I HA -0.228 3.942 4.170 0.000 0.000 0.242 182 I C 2.890 178.972 176.117 -0.059 0.000 1.088 182 I CA 1.582 62.867 61.300 -0.025 0.000 1.357 182 I CB -1.480 36.512 38.000 -0.014 0.000 1.051 182 I HN 0.369 nan 8.210 nan 0.000 0.409 183 A N 0.067 122.851 122.820 -0.060 0.000 1.883 183 A HA -0.251 4.069 4.320 0.000 0.000 0.217 183 A C 2.639 180.171 177.584 -0.087 0.000 1.186 183 A CA 2.402 54.388 52.037 -0.084 0.000 0.624 183 A CB -0.956 18.006 19.000 -0.063 0.000 0.822 183 A HN 0.434 nan 8.150 nan 0.000 0.444 184 S N -0.444 115.221 115.700 -0.059 0.000 2.368 184 S HA -0.180 4.290 4.470 0.000 0.000 0.224 184 S C 1.668 176.235 174.600 -0.055 0.000 1.029 184 S CA 1.695 59.866 58.200 -0.050 0.000 0.988 184 S CB -0.529 62.652 63.200 -0.033 0.000 0.838 184 S HN 0.551 nan 8.310 nan 0.000 0.462 185 D N 0.749 121.119 120.400 -0.050 0.000 2.117 185 D HA -0.038 4.602 4.640 0.000 0.000 0.198 185 D C 2.117 178.371 176.300 -0.076 0.000 0.982 185 D CA 1.025 55.000 54.000 -0.041 0.000 0.828 185 D CB -0.596 40.196 40.800 -0.014 0.000 0.967 185 D HN 0.304 nan 8.370 nan 0.000 0.464 186 V N 1.485 121.312 119.914 -0.144 0.000 2.343 186 V HA -0.227 3.893 4.120 0.000 0.000 0.247 186 V C 2.531 178.452 176.094 -0.290 0.000 1.051 186 V CA 1.716 63.810 62.300 -0.344 0.000 1.036 186 V CB -0.740 30.754 31.823 -0.549 0.000 0.654 186 V HN 0.173 nan 8.190 nan 0.000 0.451 187 A N 0.045 122.763 122.820 -0.171 0.000 1.908 187 A HA -0.287 4.033 4.320 0.000 0.000 0.218 187 A C 2.402 179.980 177.584 -0.010 0.000 1.181 187 A CA 2.204 54.204 52.037 -0.062 0.000 0.627 187 A CB -0.592 18.382 19.000 -0.044 0.000 0.818 187 A HN 0.509 nan 8.150 nan 0.000 0.445 188 R N -0.434 120.038 120.500 -0.047 0.000 2.073 188 R HA -0.081 4.259 4.340 0.000 0.000 0.234 188 R C 1.992 178.241 176.300 -0.084 0.000 1.134 188 R CA 1.664 57.735 56.100 -0.048 0.000 0.952 188 R CB -0.392 29.880 30.300 -0.047 0.000 0.850 188 R HN 0.520 nan 8.270 nan 0.000 0.433 189 L N -0.751 120.395 121.223 -0.129 0.000 2.027 189 L HA -0.169 4.171 4.340 0.000 0.000 0.206 189 L C 2.605 179.164 176.870 -0.518 0.000 1.074 189 L CA 1.617 56.236 54.840 -0.368 0.000 0.745 189 L CB -0.665 41.256 42.059 -0.230 0.000 0.898 189 L HN 0.361 nan 8.230 nan 0.000 0.433 190 H N 0.271 119.239 119.070 -0.170 0.000 2.353 190 H HA -0.205 4.351 4.556 0.000 0.000 0.298 190 H C 2.082 177.455 175.328 0.075 0.000 1.103 190 H CA 1.665 57.788 56.048 0.125 0.000 1.293 190 H CB 0.033 29.887 29.762 0.154 0.000 1.372 190 H HN 0.305 nan 8.280 nan 0.000 0.501 191 A N -0.287 122.490 122.820 -0.071 0.000 1.902 191 A HA -0.241 4.079 4.320 0.000 0.000 0.217 191 A C 2.393 179.947 177.584 -0.050 0.000 1.181 191 A CA 1.836 53.817 52.037 -0.094 0.000 0.623 191 A CB -1.185 17.799 19.000 -0.028 0.000 0.818 191 A HN 0.806 nan 8.150 nan 0.000 0.443 192 H N -2.434 116.522 119.070 -0.190 0.000 2.357 192 H HA -0.174 4.382 4.556 0.000 0.000 0.301 192 H C 1.897 177.173 175.328 -0.087 0.000 1.082 192 H CA 1.549 57.513 56.048 -0.142 0.000 1.342 192 H CB -0.044 29.626 29.762 -0.154 0.000 1.389 192 H HN 0.542 nan 8.280 nan 0.000 0.511 193 Y N 0.796 120.957 120.300 -0.231 0.000 2.224 193 Y HA -0.198 4.352 4.550 0.000 0.000 0.289 193 Y C 2.676 178.302 175.900 -0.456 0.000 1.146 193 Y CA 0.632 58.389 58.100 -0.572 0.000 1.182 193 Y CB -0.831 37.029 38.460 -1.000 0.000 0.983 193 Y HN 0.245 nan 8.280 nan 0.000 0.524 194 L N -0.447 120.727 121.223 -0.082 0.000 2.046 194 L HA -0.267 4.073 4.340 0.000 0.000 0.208 194 L C 2.427 179.268 176.870 -0.048 0.000 1.077 194 L CA 1.449 56.281 54.840 -0.013 0.000 0.747 194 L CB -0.604 41.412 42.059 -0.071 0.000 0.896 194 L HN 0.246 nan 8.230 nan 0.000 0.432 195 Q N -0.177 119.598 119.800 -0.042 0.000 2.046 195 Q HA -0.189 4.151 4.340 0.000 0.000 0.200 195 Q C 2.389 178.341 176.000 -0.079 0.000 0.975 195 Q CA 1.306 57.101 55.803 -0.014 0.000 0.836 195 Q CB -0.180 28.600 28.738 0.070 0.000 0.896 195 Q HN 0.476 nan 8.270 nan 0.000 0.428 196 L N 0.266 121.366 121.223 -0.205 0.000 2.012 196 L HA -0.231 4.110 4.340 0.000 0.000 0.210 196 L C 2.533 179.065 176.870 -0.563 0.000 1.073 196 L CA 1.213 55.809 54.840 -0.407 0.000 0.748 196 L CB -0.626 41.042 42.059 -0.651 0.000 0.891 196 L HN 0.233 nan 8.230 nan 0.000 0.431 197 A N -0.173 122.219 122.820 -0.714 0.000 1.972 197 A HA -0.204 4.116 4.320 0.000 0.000 0.219 197 A C 2.470 180.098 177.584 0.073 0.000 1.169 197 A CA 1.918 53.703 52.037 -0.419 0.000 0.635 197 A CB -0.644 18.265 19.000 -0.151 0.000 0.810 197 A HN 0.547 nan 8.150 nan 0.000 0.446 198 S N -0.220 115.492 115.700 0.018 0.000 2.489 198 S HA -0.139 4.331 4.470 0.000 0.000 0.228 198 S C 1.638 176.277 174.600 0.065 0.000 0.995 198 S CA 1.003 59.240 58.200 0.063 0.000 0.934 198 S CB -0.297 62.922 63.200 0.033 0.000 0.771 198 S HN 0.849 nan 8.310 nan 0.000 0.522 199 Q N 0.021 119.862 119.800 0.067 0.000 2.214 199 Q HA 0.269 4.609 4.340 0.000 0.000 0.229 199 Q C 1.615 177.666 176.000 0.085 0.000 0.835 199 Q CA -0.204 55.632 55.803 0.054 0.000 0.953 199 Q CB -0.723 28.037 28.738 0.037 0.000 1.131 199 Q HN 0.623 nan 8.270 nan 0.000 0.501 200 F N 0.383 120.307 119.950 -0.044 0.000 2.161 200 F HA -0.122 4.405 4.527 0.000 0.000 0.300 200 F C 1.539 177.365 175.800 0.043 0.000 1.089 200 F CA 0.901 58.916 58.000 0.024 0.000 1.282 200 F CB -0.422 38.643 39.000 0.108 0.000 1.010 200 F HN -0.121 nan 8.300 nan 0.000 0.485 201 V N -0.038 119.457 119.914 -0.698 0.000 2.427 201 V HA -0.220 3.900 4.120 0.000 0.000 0.248 201 V C 2.304 178.248 176.094 -0.250 0.000 1.051 201 V CA 2.127 64.060 62.300 -0.612 0.000 1.048 201 V CB -0.658 30.828 31.823 -0.561 0.000 0.666 201 V HN 0.499 nan 8.190 nan 0.000 0.456 202 S N -1.822 113.787 115.700 -0.151 0.000 2.517 202 S HA 0.089 4.559 4.470 0.000 0.000 0.214 202 S C 0.916 175.493 174.600 -0.038 0.000 0.991 202 S CA -0.203 57.951 58.200 -0.077 0.000 0.906 202 S CB -0.055 63.112 63.200 -0.055 0.000 0.789 202 S HN 0.557 nan 8.310 nan 0.000 0.513 203 Q N 2.334 122.124 119.800 -0.017 0.000 2.388 203 Q HA -0.034 4.306 4.340 0.000 0.000 0.302 203 Q C 0.891 176.900 176.000 0.014 0.000 1.149 203 Q CA 0.337 56.151 55.803 0.017 0.000 1.014 203 Q CB 0.291 29.064 28.738 0.057 0.000 1.072 203 Q HN 0.104 nan 8.270 nan 0.000 0.395 204 E N 3.209 123.415 120.200 0.010 0.000 2.031 204 E HA -0.076 4.274 4.350 0.000 0.000 0.193 204 E C -0.201 176.410 176.600 0.017 0.000 0.994 204 E CA 1.480 57.886 56.400 0.009 0.000 0.800 204 E CB 0.348 30.051 29.700 0.006 0.000 0.752 204 E HN 0.478 nan 8.360 nan 0.000 0.447 205 K N 0.241 120.655 120.400 0.023 0.000 2.211 205 K HA 0.406 4.726 4.320 0.000 0.000 0.237 205 K C -2.371 174.253 176.600 0.040 0.000 1.002 205 K CA -2.144 54.159 56.287 0.028 0.000 0.885 205 K CB 0.172 32.687 32.500 0.024 0.000 1.136 205 K HN -0.073 nan 8.250 nan 0.000 0.448 206 P HA -0.044 nan 4.420 nan 0.000 0.270 206 P C -0.009 177.325 177.300 0.056 0.000 1.223 206 P CA -0.067 63.065 63.100 0.053 0.000 0.785 206 P CB 0.201 31.928 31.700 0.046 0.000 0.923 207 E N 0.000 120.242 120.200 0.069 0.000 2.725 207 E HA 0.000 4.350 4.350 0.000 0.000 0.291 207 E CA 0.000 56.445 56.400 0.075 0.000 0.976 207 E CB 0.000 29.746 29.700 0.077 0.000 0.812 207 E HN 0.000 nan 8.360 nan 0.000 0.440