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 2qdy_1_A DATA FIRST_RESID 10 DATA SEQUENCE ENAAPAQAPV SDRAWALFRA LDGKGLVPDG YVEGWKKTFE EDFSPRRGAE DATA SEQUENCE LVARAWTDPE FRQLLLTDGT AAVAQYGYLG PQGEYIVAVE DTPTLKNVIV DATA SEQUENCE CSLXSXTAWP ILGLPPTWYK SFEYRARVVR EPRKVLSEMG TEIASDIEIR DATA SEQUENCE VYDTTAETRY MVLPQRPAGT EGWSQEQLQE IVTKDCLIGV AIPQVPT 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.605 176.600 0.009 0.000 1.382 10 E CA 0.000 56.404 56.400 0.007 0.000 0.976 10 E CB 0.000 29.704 29.700 0.006 0.000 0.812 11 N N 0.537 119.243 118.700 0.009 0.000 2.863 11 N HA -0.276 4.461 4.740 -0.005 0.000 0.245 11 N C -0.264 175.254 175.510 0.014 0.000 1.001 11 N CA 0.681 53.737 53.050 0.011 0.000 0.901 11 N CB -0.774 37.720 38.487 0.011 0.000 1.124 11 N HN 0.467 nan 8.380 nan 0.000 0.582 12 A N 0.522 123.350 122.820 0.013 0.000 2.386 12 A HA 0.665 4.982 4.320 -0.005 0.000 0.248 12 A C 0.901 178.495 177.584 0.016 0.000 1.082 12 A CA 0.291 52.336 52.037 0.015 0.000 0.789 12 A CB 0.404 19.412 19.000 0.013 0.000 1.025 12 A HN 0.454 nan 8.150 nan 0.000 0.490 13 A N 2.946 125.777 122.820 0.018 0.000 2.498 13 A HA 0.508 4.825 4.320 -0.005 0.000 0.239 13 A C -1.446 176.149 177.584 0.017 0.000 1.068 13 A CA -0.757 51.292 52.037 0.020 0.000 0.766 13 A CB -0.700 18.312 19.000 0.021 0.000 1.003 13 A HN 0.772 nan 8.150 nan 0.000 0.497 14 P HA 0.369 nan 4.420 nan 0.000 0.271 14 P C -0.159 177.151 177.300 0.017 0.000 1.218 14 P CA -0.052 63.057 63.100 0.016 0.000 0.780 14 P CB 0.757 32.467 31.700 0.017 0.000 0.901 15 A N 3.243 126.073 122.820 0.016 0.000 2.546 15 A HA 0.128 4.445 4.320 -0.005 0.000 0.243 15 A C 0.179 177.773 177.584 0.018 0.000 1.063 15 A CA 0.302 52.349 52.037 0.016 0.000 0.757 15 A CB -0.388 18.621 19.000 0.015 0.000 0.991 15 A HN 0.614 nan 8.150 nan 0.000 0.503 16 Q N 0.745 120.557 119.800 0.019 0.000 2.315 16 Q HA 0.568 4.905 4.340 -0.005 0.000 0.273 16 Q C -0.263 175.752 176.000 0.024 0.000 1.053 16 Q CA -0.722 55.094 55.803 0.022 0.000 0.817 16 Q CB 2.266 31.017 28.738 0.021 0.000 1.326 16 Q HN 1.019 nan 8.270 nan 0.000 0.423 17 A N 2.767 125.604 122.820 0.028 0.000 2.448 17 A HA 0.352 4.669 4.320 -0.005 0.000 0.239 17 A C -2.193 175.412 177.584 0.036 0.000 1.080 17 A CA -0.698 51.359 52.037 0.033 0.000 0.779 17 A CB -0.568 18.456 19.000 0.040 0.000 1.026 17 A HN 0.390 nan 8.150 nan 0.000 0.499 18 P HA 0.003 nan 4.420 nan 0.000 0.265 18 P C 1.070 178.399 177.300 0.049 0.000 1.187 18 P CA -0.023 63.103 63.100 0.043 0.000 0.766 18 P CB 0.511 32.240 31.700 0.049 0.000 0.820 19 V N 3.083 123.020 119.914 0.038 0.000 2.407 19 V HA -0.251 3.865 4.120 -0.005 0.000 0.248 19 V C 1.969 178.089 176.094 0.043 0.000 1.055 19 V CA 2.811 65.128 62.300 0.029 0.000 1.049 19 V CB -1.088 30.741 31.823 0.010 0.000 0.662 19 V HN 0.729 nan 8.190 nan 0.000 0.455 20 S N -0.493 115.255 115.700 0.080 0.000 2.368 20 S HA -0.229 4.238 4.470 -0.005 0.000 0.225 20 S C 1.707 176.452 174.600 0.241 0.000 1.030 20 S CA 1.544 59.840 58.200 0.161 0.000 0.999 20 S CB -0.715 62.613 63.200 0.212 0.000 0.844 20 S HN 0.682 nan 8.310 nan 0.000 0.459 21 D N 1.729 122.234 120.400 0.175 0.000 2.117 21 D HA -0.025 4.612 4.640 -0.005 0.000 0.197 21 D C 2.275 178.667 176.300 0.153 0.000 0.987 21 D CA 1.033 55.139 54.000 0.176 0.000 0.829 21 D CB -0.305 40.562 40.800 0.111 0.000 0.961 21 D HN 0.472 nan 8.370 nan 0.000 0.460 22 R N 0.563 121.120 120.500 0.095 0.000 2.075 22 R HA 0.023 4.360 4.340 -0.005 0.000 0.232 22 R C 2.304 178.631 176.300 0.044 0.000 1.126 22 R CA 1.151 57.289 56.100 0.064 0.000 0.963 22 R CB -0.223 30.098 30.300 0.036 0.000 0.858 22 R HN 0.094 nan 8.270 nan 0.000 0.435 23 A N 0.244 123.058 122.820 -0.010 0.000 1.902 23 A HA -0.165 4.152 4.320 -0.005 0.000 0.217 23 A C 1.737 179.232 177.584 -0.149 0.000 1.181 23 A CA 1.027 52.982 52.037 -0.135 0.000 0.623 23 A CB -0.826 18.007 19.000 -0.278 0.000 0.818 23 A HN 0.451 nan 8.150 nan 0.000 0.443 24 W N -0.370 120.983 121.300 0.089 0.000 2.425 24 W HA 0.071 4.728 4.660 -0.005 0.000 0.277 24 W C 2.659 179.279 176.519 0.169 0.000 1.231 24 W CA 0.846 58.274 57.345 0.138 0.000 1.248 24 W CB 0.017 29.527 29.460 0.083 0.000 1.117 24 W HN 0.403 nan 8.180 nan 0.000 0.568 25 A N 0.042 123.031 122.820 0.283 0.000 1.902 25 A HA -0.190 4.127 4.320 -0.005 0.000 0.217 25 A C 1.883 179.552 177.584 0.141 0.000 1.181 25 A CA 1.563 53.713 52.037 0.188 0.000 0.623 25 A CB -0.920 18.154 19.000 0.123 0.000 0.818 25 A HN 0.267 nan 8.150 nan 0.000 0.443 26 L N -1.451 119.838 121.223 0.111 0.000 2.017 26 L HA -0.074 4.263 4.340 -0.005 0.000 0.208 26 L C 2.184 179.107 176.870 0.089 0.000 1.073 26 L CA 2.266 57.147 54.840 0.069 0.000 0.745 26 L CB -0.845 41.235 42.059 0.036 0.000 0.894 26 L HN 0.430 nan 8.230 nan 0.000 0.432 27 F N 0.575 120.542 119.950 0.027 0.000 2.069 27 F HA -0.243 4.281 4.527 -0.005 0.000 0.298 27 F C 2.565 178.442 175.800 0.127 0.000 1.113 27 F CA 1.925 59.972 58.000 0.077 0.000 1.214 27 F CB -0.308 38.758 39.000 0.110 0.000 0.978 27 F HN 0.022 nan 8.300 nan 0.000 0.474 28 R N 0.144 120.725 120.500 0.135 0.000 2.092 28 R HA -0.091 4.246 4.340 -0.005 0.000 0.231 28 R C 2.453 178.704 176.300 -0.081 0.000 1.119 28 R CA 1.125 57.236 56.100 0.017 0.000 0.970 28 R CB -0.896 29.517 30.300 0.188 0.000 0.864 28 R HN 0.420 nan 8.270 nan 0.000 0.440 29 A N 1.286 124.087 122.820 -0.032 0.000 1.902 29 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 29 A C 2.174 179.706 177.584 -0.086 0.000 1.181 29 A CA 1.151 53.165 52.037 -0.037 0.000 0.623 29 A CB -0.434 18.561 19.000 -0.007 0.000 0.818 29 A HN 0.154 nan 8.150 nan 0.000 0.443 30 L N -0.959 120.184 121.223 -0.133 0.000 2.044 30 L HA -0.137 4.200 4.340 -0.005 0.000 0.205 30 L C 2.407 179.147 176.870 -0.216 0.000 1.075 30 L CA 1.665 56.413 54.840 -0.153 0.000 0.747 30 L CB -0.567 41.408 42.059 -0.139 0.000 0.903 30 L HN 0.422 nan 8.230 nan 0.000 0.435 31 D N 0.180 120.343 120.400 -0.396 0.000 2.144 31 D HA -0.157 4.480 4.640 -0.005 0.000 0.199 31 D C 2.102 178.286 176.300 -0.193 0.000 0.984 31 D CA 1.347 55.107 54.000 -0.400 0.000 0.834 31 D CB -0.053 40.267 40.800 -0.800 0.000 0.955 31 D HN 0.214 nan 8.370 nan 0.000 0.465 32 G N -0.592 108.117 108.800 -0.152 0.000 2.598 32 G HA2 -0.157 3.800 3.960 -0.005 0.000 0.215 32 G HA3 -0.157 3.800 3.960 -0.005 0.000 0.215 32 G C 1.303 176.169 174.900 -0.056 0.000 1.131 32 G CA 0.168 45.225 45.100 -0.072 0.000 0.785 32 G HN 0.251 nan 8.290 nan 0.000 0.539 33 K N -0.250 120.108 120.400 -0.070 0.000 2.387 33 K HA 0.284 4.601 4.320 -0.005 0.000 0.198 33 K C 1.453 178.022 176.600 -0.052 0.000 1.022 33 K CA 0.295 56.551 56.287 -0.052 0.000 1.128 33 K CB 0.565 33.036 32.500 -0.049 0.000 0.853 33 K HN 0.212 nan 8.250 nan 0.000 0.523 34 G N 1.518 110.281 108.800 -0.062 0.000 2.143 34 G HA2 -0.263 3.694 3.960 -0.005 0.000 0.248 34 G HA3 -0.263 3.694 3.960 -0.005 0.000 0.248 34 G C 0.543 175.405 174.900 -0.062 0.000 0.991 34 G CA 0.047 45.117 45.100 -0.050 0.000 0.689 34 G HN 0.294 nan 8.290 nan 0.000 0.522 35 L N -0.511 120.661 121.223 -0.085 0.000 2.567 35 L HA 0.267 4.604 4.340 -0.005 0.000 0.225 35 L C 0.583 177.377 176.870 -0.127 0.000 1.119 35 L CA 0.215 55.000 54.840 -0.093 0.000 0.871 35 L CB 0.517 42.524 42.059 -0.086 0.000 1.036 35 L HN 0.140 nan 8.230 nan 0.000 0.459 36 V N 0.663 120.505 119.914 -0.121 0.000 2.350 36 V HA 0.329 4.446 4.120 -0.005 0.000 0.285 36 V C -2.076 173.999 176.094 -0.032 0.000 1.014 36 V CA -1.630 60.603 62.300 -0.113 0.000 0.831 36 V CB 1.095 32.886 31.823 -0.054 0.000 1.000 36 V HN -0.010 nan 8.190 nan 0.000 0.433 37 P HA 0.047 nan 4.420 nan 0.000 0.269 37 P C -0.331 177.060 177.300 0.151 0.000 1.217 37 P CA -0.155 62.974 63.100 0.048 0.000 0.783 37 P CB 0.403 32.145 31.700 0.069 0.000 0.898 38 D N 0.666 121.135 120.400 0.116 0.000 2.493 38 D HA 0.223 4.860 4.640 -0.005 0.000 0.240 38 D C 1.338 177.725 176.300 0.146 0.000 1.142 38 D CA 1.651 55.725 54.000 0.124 0.000 0.872 38 D CB -0.339 40.508 40.800 0.078 0.000 1.173 38 D HN 0.647 nan 8.370 nan 0.000 0.467 39 G N 2.862 111.759 108.800 0.160 0.000 2.168 39 G HA2 -0.413 3.544 3.960 -0.005 0.000 0.263 39 G HA3 -0.413 3.544 3.960 -0.005 0.000 0.263 39 G C 0.742 175.723 174.900 0.134 0.000 0.977 39 G CA 0.711 45.882 45.100 0.118 0.000 0.659 39 G HN 0.624 nan 8.290 nan 0.000 0.533 40 Y N 1.173 121.536 120.300 0.105 0.000 2.133 40 Y HA -0.034 4.513 4.550 -0.005 0.000 0.287 40 Y C 2.903 178.912 175.900 0.181 0.000 1.134 40 Y CA 3.339 61.508 58.100 0.115 0.000 1.133 40 Y CB -0.375 38.189 38.460 0.174 0.000 0.987 40 Y HN 0.609 nan 8.280 nan 0.000 0.502 41 V N -1.638 118.492 119.914 0.360 0.000 2.626 41 V HA -0.143 3.974 4.120 -0.005 0.000 0.252 41 V C 1.692 177.843 176.094 0.095 0.000 1.067 41 V CA 1.998 64.453 62.300 0.258 0.000 1.081 41 V CB -0.674 31.310 31.823 0.269 0.000 0.686 41 V HN 0.315 nan 8.190 nan 0.000 0.468 42 E N 1.919 122.153 120.200 0.057 0.000 2.106 42 E HA 0.063 4.410 4.350 -0.005 0.000 0.192 42 E C 2.314 178.862 176.600 -0.087 0.000 0.984 42 E CA 1.475 57.874 56.400 -0.000 0.000 0.806 42 E CB -0.978 28.729 29.700 0.012 0.000 0.750 42 E HN 0.663 nan 8.360 nan 0.000 0.458 43 G N 0.017 108.719 108.800 -0.163 0.000 2.446 43 G HA2 -0.268 3.689 3.960 -0.005 0.000 0.217 43 G HA3 -0.268 3.689 3.960 -0.005 0.000 0.217 43 G C 1.169 175.791 174.900 -0.463 0.000 1.168 43 G CA 0.743 45.645 45.100 -0.330 0.000 0.771 43 G HN 0.285 nan 8.290 nan 0.000 0.551 44 W N 0.719 121.715 121.300 -0.507 0.000 2.358 44 W HA 0.037 4.694 4.660 -0.005 0.000 0.303 44 W C 2.782 178.833 176.519 -0.780 0.000 1.208 44 W CA 1.220 58.084 57.345 -0.802 0.000 1.274 44 W CB 0.099 29.126 29.460 -0.721 0.000 1.138 44 W HN 0.148 nan 8.180 nan 0.000 0.515 45 K N 1.189 121.540 120.400 -0.082 0.000 2.063 45 K HA -0.271 4.046 4.320 -0.005 0.000 0.208 45 K C 2.082 178.638 176.600 -0.073 0.000 1.048 45 K CA 1.823 58.129 56.287 0.032 0.000 0.928 45 K CB -0.314 32.213 32.500 0.046 0.000 0.713 45 K HN 0.006 nan 8.250 nan 0.000 0.442 46 K N -0.201 120.105 120.400 -0.157 0.000 2.057 46 K HA -0.111 4.206 4.320 -0.005 0.000 0.206 46 K C 1.859 178.307 176.600 -0.253 0.000 1.050 46 K CA 1.874 58.060 56.287 -0.168 0.000 0.935 46 K CB -0.090 32.309 32.500 -0.168 0.000 0.715 46 K HN 0.140 nan 8.250 nan 0.000 0.439 47 T N 0.948 115.244 114.554 -0.429 0.000 2.684 47 T HA -0.140 4.207 4.350 -0.005 0.000 0.267 47 T C 1.502 175.823 174.700 -0.632 0.000 1.036 47 T CA 1.606 63.333 62.100 -0.623 0.000 1.148 47 T CB -0.319 68.022 68.868 -0.878 0.000 0.863 47 T HN 0.138 nan 8.240 nan 0.000 0.436 48 F N 1.553 121.254 119.950 -0.416 0.000 2.171 48 F HA 0.025 4.549 4.527 -0.005 0.000 0.300 48 F C 2.449 178.131 175.800 -0.197 0.000 1.090 48 F CA 0.528 58.333 58.000 -0.325 0.000 1.293 48 F CB -0.676 38.195 39.000 -0.214 0.000 1.013 48 F HN 0.291 nan 8.300 nan 0.000 0.486 49 E N -0.593 119.619 120.200 0.019 0.000 2.170 49 E HA -0.087 4.260 4.350 -0.005 0.000 0.191 49 E C 1.745 178.327 176.600 -0.030 0.000 0.981 49 E CA 0.993 57.389 56.400 -0.006 0.000 0.830 49 E CB -0.002 29.691 29.700 -0.013 0.000 0.775 49 E HN 0.500 nan 8.360 nan 0.000 0.470 50 E N -0.128 120.030 120.200 -0.069 0.000 2.364 50 E HA -0.011 4.336 4.350 -0.005 0.000 0.203 50 E C 1.026 177.592 176.600 -0.055 0.000 0.888 50 E CA 0.222 56.586 56.400 -0.061 0.000 0.989 50 E CB 0.474 30.129 29.700 -0.075 0.000 0.985 50 E HN 0.071 nan 8.360 nan 0.000 0.499 51 D N 0.196 120.540 120.400 -0.093 0.000 2.369 51 D HA 0.018 4.655 4.640 -0.005 0.000 0.231 51 D C 0.161 176.542 176.300 0.135 0.000 0.967 51 D CA 0.433 54.413 54.000 -0.034 0.000 0.905 51 D CB 0.128 40.867 40.800 -0.102 0.000 1.044 51 D HN -0.039 nan 8.370 nan 0.000 0.487 52 F N 1.603 121.556 119.950 0.005 0.000 2.502 52 F HA 0.378 4.903 4.527 -0.005 0.000 0.371 52 F C 0.827 176.605 175.800 -0.036 0.000 1.083 52 F CA -0.791 57.220 58.000 0.018 0.000 1.174 52 F CB 0.162 39.223 39.000 0.101 0.000 1.096 52 F HN -0.310 nan 8.300 nan 0.000 0.545 53 S N 5.295 121.052 115.700 0.094 0.000 2.543 53 S HA 0.445 4.912 4.470 -0.005 0.000 0.273 53 S C -2.155 172.416 174.600 -0.049 0.000 1.152 53 S CA -1.179 57.023 58.200 0.004 0.000 0.910 53 S CB 2.142 65.325 63.200 -0.029 0.000 1.105 53 S HN 0.218 nan 8.310 nan 0.000 0.465 54 P HA -0.024 nan 4.420 nan 0.000 0.230 54 P C 1.073 178.337 177.300 -0.060 0.000 1.158 54 P CA 0.338 63.409 63.100 -0.049 0.000 0.769 54 P CB 0.097 31.781 31.700 -0.027 0.000 0.807 55 R N 0.424 120.887 120.500 -0.061 0.000 2.120 55 R HA -0.036 4.301 4.340 -0.005 0.000 0.234 55 R C 2.375 178.616 176.300 -0.097 0.000 1.123 55 R CA 0.953 57.016 56.100 -0.060 0.000 0.975 55 R CB -0.720 29.553 30.300 -0.044 0.000 0.866 55 R HN 0.343 nan 8.270 nan 0.000 0.446 56 R N -0.538 119.854 120.500 -0.179 0.000 2.066 56 R HA -0.048 4.289 4.340 -0.005 0.000 0.232 56 R C 2.427 178.648 176.300 -0.131 0.000 1.131 56 R CA 1.410 57.342 56.100 -0.281 0.000 0.955 56 R CB -0.654 29.238 30.300 -0.679 0.000 0.851 56 R HN 0.299 nan 8.270 nan 0.000 0.432 57 G N 0.706 109.438 108.800 -0.114 0.000 2.422 57 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.218 57 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.218 57 G C 1.546 176.372 174.900 -0.124 0.000 1.146 57 G CA 0.802 45.846 45.100 -0.093 0.000 0.769 57 G HN 0.414 nan 8.290 nan 0.000 0.547 58 A N 0.688 123.440 122.820 -0.113 0.000 1.933 58 A HA -0.055 4.261 4.320 -0.005 0.000 0.218 58 A C 2.140 179.634 177.584 -0.149 0.000 1.175 58 A CA 2.028 53.986 52.037 -0.131 0.000 0.628 58 A CB -0.445 18.513 19.000 -0.070 0.000 0.814 58 A HN 0.493 nan 8.150 nan 0.000 0.444 59 E N -0.152 119.979 120.200 -0.115 0.000 2.077 59 E HA -0.162 4.185 4.350 -0.005 0.000 0.193 59 E C 1.905 178.352 176.600 -0.255 0.000 0.989 59 E CA 1.106 57.431 56.400 -0.124 0.000 0.800 59 E CB -0.207 29.468 29.700 -0.041 0.000 0.746 59 E HN 0.647 nan 8.360 nan 0.000 0.452 60 L N 0.132 121.186 121.223 -0.281 0.000 2.056 60 L HA -0.169 4.168 4.340 -0.005 0.000 0.207 60 L C 2.528 179.307 176.870 -0.151 0.000 1.078 60 L CA 0.669 55.363 54.840 -0.244 0.000 0.749 60 L CB -0.362 41.630 42.059 -0.113 0.000 0.901 60 L HN 0.092 nan 8.230 nan 0.000 0.433 61 V N 0.172 119.923 119.914 -0.272 0.000 2.295 61 V HA -0.300 3.817 4.120 -0.005 0.000 0.246 61 V C 2.788 178.512 176.094 -0.616 0.000 1.049 61 V CA 1.877 63.865 62.300 -0.520 0.000 1.024 61 V CB -0.908 30.491 31.823 -0.707 0.000 0.648 61 V HN 0.483 nan 8.190 nan 0.000 0.447 62 A N 0.272 122.846 122.820 -0.411 0.000 1.940 62 A HA -0.291 4.026 4.320 -0.005 0.000 0.219 62 A C 2.289 179.882 177.584 0.016 0.000 1.176 62 A CA 2.346 54.313 52.037 -0.116 0.000 0.631 62 A CB -0.543 18.455 19.000 -0.003 0.000 0.814 62 A HN 0.497 nan 8.150 nan 0.000 0.446 63 R N 0.142 120.598 120.500 -0.074 0.000 2.073 63 R HA -0.006 4.331 4.340 -0.005 0.000 0.234 63 R C 2.189 178.550 176.300 0.101 0.000 1.134 63 R CA 2.022 58.075 56.100 -0.079 0.000 0.952 63 R CB -0.939 29.123 30.300 -0.397 0.000 0.850 63 R HN 0.361 nan 8.270 nan 0.000 0.433 64 A N -0.295 122.647 122.820 0.203 0.000 1.908 64 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 64 A C 1.861 179.631 177.584 0.309 0.000 1.181 64 A CA 1.509 53.733 52.037 0.311 0.000 0.627 64 A CB -1.081 18.038 19.000 0.198 0.000 0.818 64 A HN 0.564 nan 8.150 nan 0.000 0.445 65 W N 0.562 121.920 121.300 0.096 0.000 2.392 65 W HA -0.054 4.603 4.660 -0.006 0.000 0.279 65 W C 2.251 178.802 176.519 0.054 0.000 1.225 65 W CA 1.806 59.186 57.345 0.058 0.000 1.233 65 W CB -0.997 28.486 29.460 0.038 0.000 1.122 65 W HN 0.572 nan 8.180 nan 0.000 0.561 66 T N -4.180 110.548 114.554 0.290 0.000 3.044 66 T HA 0.076 4.423 4.350 -0.005 0.000 0.260 66 T C -0.087 174.701 174.700 0.146 0.000 1.019 66 T CA 0.040 62.251 62.100 0.186 0.000 0.921 66 T CB 0.403 69.369 68.868 0.163 0.000 1.053 66 T HN -0.180 nan 8.240 nan 0.000 0.533 67 D N 1.360 121.863 120.400 0.172 0.000 2.346 67 D HA 0.357 4.994 4.640 -0.005 0.000 0.255 67 D C -2.372 174.040 176.300 0.187 0.000 1.276 67 D CA -2.184 51.914 54.000 0.163 0.000 0.941 67 D CB 2.183 43.082 40.800 0.164 0.000 1.199 67 D HN -0.138 nan 8.370 nan 0.000 0.537 68 P HA -0.114 nan 4.420 nan 0.000 0.216 68 P C 0.905 178.269 177.300 0.107 0.000 1.150 68 P CA 1.160 64.328 63.100 0.113 0.000 0.837 68 P CB 0.534 32.281 31.700 0.079 0.000 0.786 69 E N -1.765 118.503 120.200 0.113 0.000 2.072 69 E HA -0.179 4.168 4.350 -0.005 0.000 0.191 69 E C 1.798 178.467 176.600 0.114 0.000 0.985 69 E CA 0.837 57.294 56.400 0.096 0.000 0.801 69 E CB -0.635 29.122 29.700 0.094 0.000 0.750 69 E HN 0.215 nan 8.360 nan 0.000 0.452 70 F N 1.837 121.814 119.950 0.046 0.000 2.146 70 F HA -0.122 4.403 4.527 -0.005 0.000 0.298 70 F C 2.432 178.256 175.800 0.040 0.000 1.096 70 F CA 1.357 59.387 58.000 0.050 0.000 1.275 70 F CB 0.045 39.089 39.000 0.073 0.000 1.008 70 F HN -0.202 nan 8.300 nan 0.000 0.480 71 R N -0.003 120.583 120.500 0.143 0.000 2.096 71 R HA -0.246 4.091 4.340 -0.005 0.000 0.240 71 R C 2.120 178.384 176.300 -0.060 0.000 1.139 71 R CA 2.118 58.250 56.100 0.054 0.000 0.952 71 R CB -0.358 30.019 30.300 0.128 0.000 0.854 71 R HN 0.252 nan 8.270 nan 0.000 0.436 72 Q N 0.494 120.272 119.800 -0.036 0.000 2.124 72 Q HA -0.125 4.212 4.340 -0.005 0.000 0.202 72 Q C 1.912 177.842 176.000 -0.116 0.000 0.977 72 Q CA 1.092 56.864 55.803 -0.051 0.000 0.850 72 Q CB -0.423 28.305 28.738 -0.016 0.000 0.901 72 Q HN 0.285 nan 8.270 nan 0.000 0.429 73 L N -0.200 120.911 121.223 -0.187 0.000 2.017 73 L HA -0.126 4.210 4.340 -0.005 0.000 0.208 73 L C 1.931 178.605 176.870 -0.327 0.000 1.073 73 L CA 1.424 56.113 54.840 -0.252 0.000 0.745 73 L CB -0.808 41.068 42.059 -0.305 0.000 0.894 73 L HN 0.304 nan 8.230 nan 0.000 0.432 74 L N -0.821 120.110 121.223 -0.487 0.000 2.079 74 L HA -0.194 4.143 4.340 -0.005 0.000 0.210 74 L C 2.169 178.918 176.870 -0.203 0.000 1.081 74 L CA 1.863 56.470 54.840 -0.389 0.000 0.752 74 L CB -0.511 41.311 42.059 -0.395 0.000 0.896 74 L HN 0.312 nan 8.230 nan 0.000 0.433 75 L N -1.450 119.685 121.223 -0.146 0.000 2.418 75 L HA -0.038 4.299 4.340 -0.005 0.000 0.218 75 L C 2.102 178.928 176.870 -0.072 0.000 1.125 75 L CA 1.145 55.937 54.840 -0.081 0.000 0.835 75 L CB -0.727 41.309 42.059 -0.039 0.000 0.953 75 L HN 0.477 nan 8.230 nan 0.000 0.454 76 T N -5.779 108.720 114.554 -0.092 0.000 3.034 76 T HA 0.030 4.377 4.350 -0.005 0.000 0.248 76 T C 0.614 175.257 174.700 -0.094 0.000 1.040 76 T CA 0.038 62.095 62.100 -0.071 0.000 1.107 76 T CB 0.345 69.179 68.868 -0.056 0.000 0.932 76 T HN -0.009 nan 8.240 nan 0.000 0.474 77 D N 0.653 120.973 120.400 -0.134 0.000 2.586 77 D HA 0.382 5.019 4.640 -0.005 0.000 0.254 77 D C 1.290 177.476 176.300 -0.190 0.000 1.248 77 D CA -0.210 53.696 54.000 -0.157 0.000 0.843 77 D CB 0.689 41.415 40.800 -0.124 0.000 1.332 77 D HN 0.210 nan 8.370 nan 0.000 0.523 78 G N 0.755 109.430 108.800 -0.208 0.000 2.440 78 G HA2 -0.286 3.671 3.960 -0.005 0.000 0.218 78 G HA3 -0.286 3.671 3.960 -0.005 0.000 0.218 78 G C 1.384 176.178 174.900 -0.177 0.000 1.154 78 G CA 1.481 46.465 45.100 -0.194 0.000 0.767 78 G HN 0.451 nan 8.290 nan 0.000 0.552 79 T N 1.738 116.153 114.554 -0.232 0.000 2.684 79 T HA -0.072 4.275 4.350 -0.005 0.000 0.267 79 T C 2.804 177.445 174.700 -0.097 0.000 1.036 79 T CA 1.746 63.739 62.100 -0.178 0.000 1.148 79 T CB -0.435 68.285 68.868 -0.246 0.000 0.863 79 T HN 0.392 nan 8.240 nan 0.000 0.436 80 A N 1.326 124.082 122.820 -0.105 0.000 1.930 80 A HA 0.205 4.522 4.320 -0.005 0.000 0.217 80 A C 2.649 180.219 177.584 -0.024 0.000 1.175 80 A CA 1.775 53.778 52.037 -0.058 0.000 0.627 80 A CB -1.073 17.887 19.000 -0.066 0.000 0.815 80 A HN 0.513 nan 8.150 nan 0.000 0.443 81 A N -0.506 122.268 122.820 -0.076 0.000 1.877 81 A HA -0.018 4.299 4.320 -0.005 0.000 0.216 81 A C 2.219 179.922 177.584 0.199 0.000 1.186 81 A CA 1.836 53.849 52.037 -0.041 0.000 0.620 81 A CB -0.954 17.816 19.000 -0.385 0.000 0.822 81 A HN 0.398 nan 8.150 nan 0.000 0.443 82 V N -0.136 119.835 119.914 0.095 0.000 2.427 82 V HA -0.220 3.897 4.120 -0.005 0.000 0.248 82 V C 3.017 179.186 176.094 0.126 0.000 1.051 82 V CA 1.808 64.189 62.300 0.135 0.000 1.048 82 V CB -1.182 30.687 31.823 0.077 0.000 0.666 82 V HN 0.611 nan 8.190 nan 0.000 0.456 83 A N -0.798 122.067 122.820 0.074 0.000 1.972 83 A HA -0.271 4.046 4.320 -0.005 0.000 0.219 83 A C 2.162 179.764 177.584 0.029 0.000 1.169 83 A CA 1.687 53.752 52.037 0.046 0.000 0.635 83 A CB -0.444 18.569 19.000 0.022 0.000 0.810 83 A HN 0.638 nan 8.150 nan 0.000 0.446 84 Q N -1.838 118.006 119.800 0.074 0.000 2.170 84 Q HA -0.191 4.146 4.340 -0.005 0.000 0.203 84 Q C 1.273 177.175 176.000 -0.163 0.000 0.976 84 Q CA 1.626 57.428 55.803 -0.001 0.000 0.858 84 Q CB -0.250 28.537 28.738 0.083 0.000 0.907 84 Q HN 0.870 nan 8.270 nan 0.000 0.433 85 Y N -0.767 119.386 120.300 -0.244 0.000 2.511 85 Y HA 0.149 4.696 4.550 -0.005 0.000 0.279 85 Y C 1.441 176.926 175.900 -0.692 0.000 1.157 85 Y CA 0.620 58.373 58.100 -0.578 0.000 1.300 85 Y CB 0.627 38.516 38.460 -0.952 0.000 1.052 85 Y HN 0.204 nan 8.280 nan 0.000 0.529 86 G N -0.612 108.068 108.800 -0.199 0.000 2.160 86 G HA2 -0.322 3.635 3.960 -0.005 0.000 0.244 86 G HA3 -0.322 3.635 3.960 -0.005 0.000 0.244 86 G C 0.056 175.062 174.900 0.177 0.000 1.022 86 G CA 0.257 45.338 45.100 -0.032 0.000 0.741 86 G HN 0.383 nan 8.290 nan 0.000 0.508 87 Y N -0.207 120.171 120.300 0.129 0.000 2.524 87 Y HA 0.451 4.997 4.550 -0.005 0.000 0.266 87 Y C 1.826 177.766 175.900 0.067 0.000 1.180 87 Y CA -1.364 56.799 58.100 0.105 0.000 1.244 87 Y CB -0.163 38.350 38.460 0.089 0.000 1.125 87 Y HN 0.310 nan 8.280 nan 0.000 0.524 88 L N -0.117 121.221 121.223 0.191 0.000 2.467 88 L HA 0.467 4.804 4.340 -0.005 0.000 0.270 88 L C 0.963 177.910 176.870 0.129 0.000 1.205 88 L CA 0.560 55.469 54.840 0.114 0.000 0.828 88 L CB 0.318 42.423 42.059 0.077 0.000 1.101 88 L HN 0.339 nan 8.230 nan 0.000 0.479 89 G N 1.364 110.215 108.800 0.085 0.000 2.340 89 G HA2 0.320 4.277 3.960 -0.005 0.000 0.299 89 G HA3 0.320 4.277 3.960 -0.005 0.000 0.299 89 G C -3.166 171.790 174.900 0.093 0.000 1.291 89 G CA -0.882 44.304 45.100 0.142 0.000 0.841 89 G HN 0.260 nan 8.290 nan 0.000 0.500 90 P HA 0.152 nan 4.420 nan 0.000 0.264 90 P C -0.123 177.122 177.300 -0.091 0.000 1.183 90 P CA 0.677 63.898 63.100 0.201 0.000 0.763 90 P CB 0.497 32.569 31.700 0.620 0.000 0.807 91 Q N 0.777 120.382 119.800 -0.325 0.000 2.480 91 Q HA -0.191 4.146 4.340 -0.005 0.000 0.265 91 Q C 0.513 176.301 176.000 -0.354 0.000 1.072 91 Q CA 1.724 57.172 55.803 -0.591 0.000 1.018 91 Q CB -2.390 25.446 28.738 -1.503 0.000 1.433 91 Q HN 0.869 nan 8.270 nan 0.000 0.513 92 G N -0.874 107.812 108.800 -0.189 0.000 5.569 92 G HA2 0.314 4.271 3.960 -0.005 0.000 0.192 92 G HA3 0.314 4.271 3.960 -0.005 0.000 0.192 92 G C 0.337 175.205 174.900 -0.053 0.000 0.708 92 G CA -0.212 44.813 45.100 -0.125 0.000 0.628 92 G HN 0.153 nan 8.290 nan 0.000 0.345 93 E N -0.432 119.750 120.200 -0.030 0.000 2.389 93 E HA 0.171 4.518 4.350 -0.005 0.000 0.199 93 E C -0.537 176.093 176.600 0.050 0.000 0.978 93 E CA -0.091 56.320 56.400 0.018 0.000 0.912 93 E CB 0.804 30.524 29.700 0.033 0.000 0.907 93 E HN 0.386 nan 8.360 nan 0.000 0.494 94 Y N 1.447 121.688 120.300 -0.098 0.000 2.402 94 Y HA 0.268 4.815 4.550 -0.005 0.000 0.325 94 Y C -1.231 174.577 175.900 -0.152 0.000 1.009 94 Y CA -0.954 57.081 58.100 -0.107 0.000 1.278 94 Y CB 0.552 38.947 38.460 -0.109 0.000 1.105 94 Y HN -0.198 nan 8.280 nan 0.000 0.476 95 I N 6.863 127.239 120.570 -0.324 0.000 2.377 95 I HA 0.410 4.577 4.170 -0.005 0.000 0.293 95 I C -0.682 175.255 176.117 -0.301 0.000 0.987 95 I CA -0.970 60.183 61.300 -0.246 0.000 1.185 95 I CB 1.464 39.368 38.000 -0.160 0.000 1.341 95 I HN 0.264 nan 8.210 nan 0.000 0.455 96 V N 5.328 125.100 119.914 -0.237 0.000 2.487 96 V HA 0.646 4.763 4.120 -0.005 0.000 0.298 96 V C 0.294 176.360 176.094 -0.046 0.000 1.028 96 V CA -0.736 61.479 62.300 -0.141 0.000 0.860 96 V CB 1.751 33.532 31.823 -0.071 0.000 0.991 96 V HN 0.874 nan 8.190 nan 0.000 0.427 97 A N 4.761 127.546 122.820 -0.058 0.000 2.301 97 A HA 0.840 5.157 4.320 -0.005 0.000 0.312 97 A C -0.317 177.240 177.584 -0.045 0.000 1.182 97 A CA -0.494 51.517 52.037 -0.044 0.000 0.826 97 A CB 1.282 20.244 19.000 -0.062 0.000 1.134 97 A HN 1.359 nan 8.150 nan 0.000 0.501 98 V N 0.570 120.442 119.914 -0.070 0.000 2.495 98 V HA 0.632 4.749 4.120 -0.005 0.000 0.298 98 V C -0.221 175.868 176.094 -0.008 0.000 1.031 98 V CA -0.712 61.537 62.300 -0.085 0.000 0.871 98 V CB 1.439 33.074 31.823 -0.314 0.000 0.988 98 V HN 0.940 nan 8.190 nan 0.000 0.432 99 E N 3.040 123.260 120.200 0.032 0.000 2.167 99 E HA 0.268 4.615 4.350 -0.005 0.000 0.284 99 E C -0.851 175.795 176.600 0.076 0.000 1.016 99 E CA -0.691 55.745 56.400 0.059 0.000 0.817 99 E CB 0.991 30.726 29.700 0.057 0.000 1.080 99 E HN 0.840 nan 8.360 nan 0.000 0.397 100 D N 2.698 123.151 120.400 0.089 0.000 2.362 100 D HA 0.149 4.786 4.640 -0.005 0.000 0.242 100 D C 0.135 176.480 176.300 0.076 0.000 1.132 100 D CA 0.429 54.481 54.000 0.087 0.000 0.907 100 D CB 1.476 42.335 40.800 0.098 0.000 1.195 100 D HN 0.550 nan 8.370 nan 0.000 0.429 101 T N -2.374 112.215 114.554 0.058 0.000 2.812 101 T HA 0.458 4.805 4.350 -0.005 0.000 0.294 101 T C -2.361 172.356 174.700 0.029 0.000 1.159 101 T CA -1.612 60.513 62.100 0.042 0.000 1.008 101 T CB 1.609 70.500 68.868 0.038 0.000 1.289 101 T HN -0.113 nan 8.240 nan 0.000 0.514 102 P HA 0.025 nan 4.420 nan 0.000 0.223 102 P C 1.063 178.370 177.300 0.012 0.000 1.144 102 P CA 1.180 64.285 63.100 0.008 0.000 0.783 102 P CB -0.091 31.609 31.700 -0.000 0.000 0.771 103 T N -5.241 109.323 114.554 0.017 0.000 3.145 103 T HA 0.413 4.760 4.350 -0.005 0.000 0.281 103 T C -0.078 174.635 174.700 0.022 0.000 1.003 103 T CA -0.357 61.753 62.100 0.016 0.000 0.901 103 T CB -0.277 68.598 68.868 0.012 0.000 1.112 103 T HN -0.125 nan 8.240 nan 0.000 0.535 104 L N 0.966 122.208 121.223 0.032 0.000 2.505 104 L HA 0.787 5.124 4.340 -0.005 0.000 0.266 104 L C -1.501 175.401 176.870 0.053 0.000 0.954 104 L CA -0.796 54.068 54.840 0.041 0.000 0.852 104 L CB 2.301 44.390 42.059 0.049 0.000 1.282 104 L HN 0.051 nan 8.230 nan 0.000 0.403 105 K N 3.842 124.275 120.400 0.055 0.000 2.323 105 K HA 0.577 4.893 4.320 -0.005 0.000 0.259 105 K C -1.114 175.539 176.600 0.088 0.000 0.947 105 K CA -0.358 55.971 56.287 0.070 0.000 0.819 105 K CB 0.991 33.527 32.500 0.060 0.000 1.109 105 K HN 0.658 nan 8.250 nan 0.000 0.429 106 N N 2.626 121.394 118.700 0.113 0.000 2.456 106 N HA 0.461 5.198 4.740 -0.005 0.000 0.296 106 N C -1.166 174.436 175.510 0.153 0.000 1.102 106 N CA -0.559 52.585 53.050 0.157 0.000 0.924 106 N CB 1.901 40.487 38.487 0.165 0.000 1.186 106 N HN 0.197 nan 8.380 nan 0.000 0.492 107 V N 2.026 122.050 119.914 0.184 0.000 2.888 107 V HA 0.510 4.627 4.120 -0.005 0.000 0.309 107 V C -0.273 175.957 176.094 0.226 0.000 1.114 107 V CA -0.744 61.679 62.300 0.205 0.000 0.940 107 V CB 2.252 34.189 31.823 0.190 0.000 1.021 107 V HN 0.498 nan 8.190 nan 0.000 0.426 108 I N 3.388 124.132 120.570 0.290 0.000 2.562 108 I HA 0.798 4.965 4.170 -0.005 0.000 0.301 108 I C -0.574 175.803 176.117 0.434 0.000 1.003 108 I CA -0.884 60.599 61.300 0.304 0.000 1.127 108 I CB 2.063 40.244 38.000 0.302 0.000 1.304 108 I HN 0.425 nan 8.210 nan 0.000 0.446 109 V N 4.784 124.862 119.914 0.272 0.000 3.188 109 V HA 0.472 4.589 4.120 -0.005 0.000 0.305 109 V C -1.733 174.412 176.094 0.085 0.000 1.232 109 V CA -0.535 61.805 62.300 0.067 0.000 1.043 109 V CB 2.385 34.092 31.823 -0.193 0.000 1.068 109 V HN 0.904 nan 8.190 nan 0.000 0.439 110 C N 3.521 122.787 119.300 -0.056 0.000 2.362 110 C HA 0.542 4.999 4.460 -0.005 0.000 0.309 110 C C 1.749 176.718 174.990 -0.036 0.000 1.110 110 C CA 0.146 59.186 59.018 0.036 0.000 1.485 110 C CB -0.298 27.520 27.740 0.129 0.000 1.949 110 C HN 1.157 nan 8.230 nan 0.000 0.419 111 S N 4.723 120.397 115.700 -0.043 0.000 2.423 111 S HA -0.006 4.461 4.470 -0.005 0.000 0.231 111 S C 0.733 175.319 174.600 -0.024 0.000 1.014 111 S CA 0.749 58.915 58.200 -0.057 0.000 0.965 111 S CB -0.309 62.850 63.200 -0.069 0.000 0.785 111 S HN 0.774 nan 8.310 nan 0.000 0.495 117 A N 2.162 124.944 122.820 -0.064 0.000 2.981 117 A HA 0.259 4.576 4.320 -0.005 0.000 0.280 117 A C 1.203 178.770 177.584 -0.028 0.000 1.797 117 A CA -0.074 51.907 52.037 -0.093 0.000 1.456 117 A CB -0.740 18.222 19.000 -0.063 0.000 1.057 117 A HN 0.786 nan 8.150 nan 0.000 0.602 118 W N 1.746 122.896 121.300 -0.249 0.000 2.304 118 W HA -0.117 4.540 4.660 -0.004 0.000 0.315 118 W C -1.027 175.194 176.519 -0.496 0.000 1.233 118 W CA 2.015 59.151 57.345 -0.348 0.000 1.261 118 W CB -1.936 27.256 29.460 -0.447 0.000 1.150 118 W HN 0.486 nan 8.180 nan 0.000 0.494 119 P HA -0.088 nan 4.420 nan 0.000 0.223 119 P C 1.461 178.694 177.300 -0.112 0.000 1.151 119 P CA 1.868 64.737 63.100 -0.386 0.000 0.787 119 P CB -0.280 31.272 31.700 -0.247 0.000 0.788 120 I N -6.958 113.557 120.570 -0.091 0.000 4.181 120 I HA 0.188 4.355 4.170 -0.005 0.000 0.331 120 I C 1.157 177.233 176.117 -0.068 0.000 1.312 120 I CA 0.293 61.543 61.300 -0.084 0.000 1.146 120 I CB -0.122 37.855 38.000 -0.038 0.000 1.074 120 I HN -0.251 nan 8.210 nan 0.000 0.402 121 L N 1.597 122.792 121.223 -0.048 0.000 2.638 121 L HA 0.584 4.921 4.340 -0.005 0.000 0.232 121 L C 1.025 177.870 176.870 -0.042 0.000 1.099 121 L CA 0.751 55.562 54.840 -0.048 0.000 0.883 121 L CB 0.078 42.099 42.059 -0.063 0.000 1.136 121 L HN 0.509 nan 8.230 nan 0.000 0.492 122 G N -0.059 108.739 108.800 -0.004 0.000 2.758 122 G HA2 -0.210 3.747 3.960 -0.005 0.000 0.686 122 G HA3 -0.210 3.747 3.960 -0.005 0.000 0.686 122 G C -0.300 174.566 174.900 -0.057 0.000 1.389 122 G CA -0.675 44.431 45.100 0.010 0.000 0.845 122 G HN 0.039 nan 8.290 nan 0.000 0.572 123 L N 2.125 123.248 121.223 -0.167 0.000 2.506 123 L HA 0.199 4.536 4.340 -0.005 0.000 0.281 123 L C -1.026 175.689 176.870 -0.258 0.000 1.228 123 L CA -1.041 53.568 54.840 -0.385 0.000 0.850 123 L CB 0.102 41.834 42.059 -0.545 0.000 1.110 123 L HN 0.495 nan 8.230 nan 0.000 0.496 124 P HA 0.143 nan 4.420 nan 0.000 0.271 124 P C -2.555 174.552 177.300 -0.322 0.000 1.218 124 P CA -1.188 61.700 63.100 -0.353 0.000 0.780 124 P CB -0.085 31.466 31.700 -0.249 0.000 0.901 125 P HA 0.098 nan 4.420 nan 0.000 0.276 125 P C 0.877 177.964 177.300 -0.356 0.000 1.244 125 P CA -0.095 62.781 63.100 -0.374 0.000 0.801 125 P CB 0.310 31.739 31.700 -0.452 0.000 1.006 126 T N 0.267 114.720 114.554 -0.169 0.000 2.685 126 T HA -0.162 4.185 4.350 -0.005 0.000 0.268 126 T C 1.526 176.191 174.700 -0.059 0.000 1.034 126 T CA 1.921 63.968 62.100 -0.088 0.000 1.149 126 T CB -0.667 68.191 68.868 -0.016 0.000 0.860 126 T HN 0.641 nan 8.240 nan 0.000 0.449 127 W N 0.570 121.864 121.300 -0.009 0.000 2.374 127 W HA -0.141 4.515 4.660 -0.006 0.000 0.288 127 W C 2.009 178.518 176.519 -0.017 0.000 1.218 127 W CA 0.557 57.889 57.345 -0.022 0.000 1.245 127 W CB -1.193 28.235 29.460 -0.053 0.000 1.126 127 W HN 0.301 nan 8.180 nan 0.000 0.545 128 Y N 2.758 122.448 120.300 -1.017 0.000 2.314 128 Y HA -0.045 4.502 4.550 -0.005 0.000 0.293 128 Y C 2.132 177.928 175.900 -0.173 0.000 1.129 128 Y CA 2.126 59.663 58.100 -0.938 0.000 1.201 128 Y CB -0.329 37.359 38.460 -1.287 0.000 0.999 128 Y HN -0.157 nan 8.280 nan 0.000 0.541 129 K N 0.631 121.023 120.400 -0.012 0.000 2.444 129 K HA 0.081 4.398 4.320 -0.005 0.000 0.193 129 K C 0.712 177.341 176.600 0.048 0.000 1.024 129 K CA 0.433 56.747 56.287 0.044 0.000 1.077 129 K CB 0.053 32.571 32.500 0.031 0.000 0.833 129 K HN 0.242 nan 8.250 nan 0.000 0.517 130 S N -0.004 115.737 115.700 0.068 0.000 2.585 130 S HA 0.093 4.560 4.470 -0.005 0.000 0.273 130 S C 0.840 175.557 174.600 0.194 0.000 1.339 130 S CA -0.632 57.593 58.200 0.043 0.000 1.028 130 S CB 0.310 63.574 63.200 0.107 0.000 0.906 130 S HN 0.009 nan 8.310 nan 0.000 0.528 131 F N 1.180 121.171 119.950 0.069 0.000 2.216 131 F HA 0.030 4.554 4.527 -0.004 0.000 0.300 131 F C 2.261 178.096 175.800 0.058 0.000 1.085 131 F CA 1.021 59.049 58.000 0.047 0.000 1.326 131 F CB -1.614 37.405 39.000 0.031 0.000 1.027 131 F HN 0.581 nan 8.300 nan 0.000 0.497 132 E N -0.734 119.623 120.200 0.262 0.000 2.058 132 E HA -0.250 4.097 4.350 -0.005 0.000 0.194 132 E C 2.086 178.808 176.600 0.204 0.000 0.997 132 E CA 1.544 58.062 56.400 0.196 0.000 0.801 132 E CB -0.797 29.006 29.700 0.172 0.000 0.746 132 E HN 0.454 nan 8.360 nan 0.000 0.450 133 Y N 1.082 121.457 120.300 0.124 0.000 2.220 133 Y HA -0.089 4.459 4.550 -0.004 0.000 0.291 133 Y C 2.020 177.942 175.900 0.037 0.000 1.129 133 Y CA 1.521 59.687 58.100 0.110 0.000 1.161 133 Y CB 0.035 38.610 38.460 0.191 0.000 0.997 133 Y HN -0.133 nan 8.280 nan 0.000 0.522 134 R N -0.312 120.218 120.500 0.050 0.000 2.105 134 R HA -0.160 4.177 4.340 -0.005 0.000 0.239 134 R C 2.406 178.656 176.300 -0.084 0.000 1.135 134 R CA 1.256 57.320 56.100 -0.060 0.000 0.967 134 R CB -0.510 29.821 30.300 0.051 0.000 0.861 134 R HN 0.419 nan 8.270 nan 0.000 0.442 135 A N 0.691 123.498 122.820 -0.022 0.000 1.898 135 A HA -0.052 4.265 4.320 -0.005 0.000 0.214 135 A C 1.997 179.541 177.584 -0.066 0.000 1.183 135 A CA 0.839 52.853 52.037 -0.038 0.000 0.622 135 A CB -0.049 18.952 19.000 0.002 0.000 0.824 135 A HN 0.164 nan 8.150 nan 0.000 0.444 136 R N -1.440 119.020 120.500 -0.067 0.000 2.128 136 R HA 0.106 4.443 4.340 -0.005 0.000 0.211 136 R C 1.880 178.109 176.300 -0.119 0.000 1.067 136 R CA 0.872 56.935 56.100 -0.062 0.000 1.010 136 R CB -0.354 29.942 30.300 -0.007 0.000 0.922 136 R HN 0.307 nan 8.270 nan 0.000 0.457 137 V N 1.072 120.836 119.914 -0.251 0.000 2.626 137 V HA -0.150 3.967 4.120 -0.005 0.000 0.252 137 V C 1.931 177.911 176.094 -0.189 0.000 1.067 137 V CA 1.365 63.502 62.300 -0.271 0.000 1.081 137 V CB 0.082 31.527 31.823 -0.631 0.000 0.686 137 V HN 0.090 nan 8.190 nan 0.000 0.468 138 V N 0.084 119.887 119.914 -0.185 0.000 2.515 138 V HA -0.198 3.919 4.120 -0.005 0.000 0.250 138 V C 2.470 178.510 176.094 -0.090 0.000 1.058 138 V CA 2.554 64.777 62.300 -0.128 0.000 1.064 138 V CB -0.725 31.027 31.823 -0.117 0.000 0.675 138 V HN 0.561 nan 8.190 nan 0.000 0.461 139 R N 0.650 121.102 120.500 -0.079 0.000 2.146 139 R HA 0.035 4.372 4.340 -0.005 0.000 0.206 139 R C 0.944 177.218 176.300 -0.044 0.000 1.049 139 R CA 0.818 56.885 56.100 -0.056 0.000 1.029 139 R CB 0.446 30.717 30.300 -0.048 0.000 0.949 139 R HN 0.701 nan 8.270 nan 0.000 0.471 140 E N 0.167 120.342 120.200 -0.042 0.000 3.898 140 E HA 0.218 4.565 4.350 -0.005 0.000 0.219 140 E C -2.328 174.261 176.600 -0.018 0.000 1.207 140 E CA -1.648 54.737 56.400 -0.025 0.000 1.240 140 E CB 1.591 31.282 29.700 -0.015 0.000 1.239 140 E HN 0.147 nan 8.360 nan 0.000 0.422 141 P HA -0.213 nan 4.420 nan 0.000 0.218 141 P C 1.365 178.676 177.300 0.019 0.000 1.149 141 P CA 0.848 63.947 63.100 -0.002 0.000 0.817 141 P CB 0.255 31.952 31.700 -0.005 0.000 0.785 142 R N 0.755 121.261 120.500 0.009 0.000 2.075 142 R HA -0.106 4.231 4.340 -0.005 0.000 0.232 142 R C 2.540 178.848 176.300 0.013 0.000 1.126 142 R CA 1.604 57.712 56.100 0.013 0.000 0.963 142 R CB -0.356 29.947 30.300 0.006 0.000 0.858 142 R HN 0.013 nan 8.270 nan 0.000 0.435 143 K N -0.075 120.331 120.400 0.009 0.000 2.057 143 K HA -0.083 4.234 4.320 -0.005 0.000 0.206 143 K C 1.839 178.450 176.600 0.018 0.000 1.050 143 K CA 1.358 57.651 56.287 0.010 0.000 0.935 143 K CB 0.077 32.580 32.500 0.007 0.000 0.715 143 K HN 0.049 nan 8.250 nan 0.000 0.439 144 V N 1.440 121.372 119.914 0.029 0.000 2.261 144 V HA -0.262 3.855 4.120 -0.005 0.000 0.246 144 V C 2.285 178.407 176.094 0.048 0.000 1.047 144 V CA 1.506 63.839 62.300 0.054 0.000 1.015 144 V CB -0.394 31.482 31.823 0.089 0.000 0.642 144 V HN 0.268 nan 8.190 nan 0.000 0.446 145 L N 0.039 121.292 121.223 0.051 0.000 2.083 145 L HA -0.153 4.184 4.340 -0.005 0.000 0.209 145 L C 2.734 179.607 176.870 0.004 0.000 1.083 145 L CA 2.219 57.079 54.840 0.033 0.000 0.752 145 L CB -0.925 41.162 42.059 0.046 0.000 0.899 145 L HN 0.387 nan 8.230 nan 0.000 0.433 146 S N -0.711 114.993 115.700 0.007 0.000 2.356 146 S HA -0.222 4.245 4.470 -0.005 0.000 0.223 146 S C 1.916 176.509 174.600 -0.011 0.000 1.032 146 S CA 1.536 59.735 58.200 -0.002 0.000 1.005 146 S CB -0.169 63.032 63.200 0.002 0.000 0.867 146 S HN 0.540 nan 8.310 nan 0.000 0.449 147 E N 0.128 120.323 120.200 -0.009 0.000 2.153 147 E HA -0.123 4.224 4.350 -0.005 0.000 0.194 147 E C 1.955 178.529 176.600 -0.042 0.000 0.988 147 E CA 1.159 57.548 56.400 -0.017 0.000 0.811 147 E CB -0.179 29.517 29.700 -0.005 0.000 0.746 147 E HN 0.543 nan 8.360 nan 0.000 0.466 148 M N -0.893 118.671 119.600 -0.060 0.000 2.619 148 M HA 0.014 4.491 4.480 -0.005 0.000 0.251 148 M C 0.761 177.000 176.300 -0.100 0.000 1.106 148 M CA 0.953 56.182 55.300 -0.119 0.000 1.086 148 M CB 0.604 33.099 32.600 -0.175 0.000 1.465 148 M HN 0.294 nan 8.290 nan 0.000 0.506 149 G N -0.110 108.655 108.800 -0.057 0.000 2.175 149 G HA2 -0.164 3.793 3.960 -0.005 0.000 0.182 149 G HA3 -0.164 3.793 3.960 -0.005 0.000 0.182 149 G C -0.041 174.843 174.900 -0.026 0.000 1.003 149 G CA 0.026 45.101 45.100 -0.042 0.000 0.666 149 G HN 0.397 nan 8.290 nan 0.000 0.506 150 T N 1.905 116.447 114.554 -0.020 0.000 2.833 150 T HA 0.524 4.871 4.350 -0.005 0.000 0.297 150 T C -0.695 174.007 174.700 0.004 0.000 1.015 150 T CA -0.548 61.550 62.100 -0.003 0.000 0.963 150 T CB 1.866 70.737 68.868 0.006 0.000 0.955 150 T HN 0.160 nan 8.240 nan 0.000 0.449 151 E N 3.236 123.439 120.200 0.005 0.000 2.167 151 E HA 0.290 4.637 4.350 -0.005 0.000 0.284 151 E C -0.254 176.353 176.600 0.010 0.000 1.016 151 E CA -0.508 55.895 56.400 0.006 0.000 0.817 151 E CB 1.072 30.774 29.700 0.003 0.000 1.080 151 E HN 0.445 nan 8.360 nan 0.000 0.397 152 I N 2.394 122.972 120.570 0.013 0.000 2.354 152 I HA 0.260 4.426 4.170 -0.005 0.000 0.286 152 I C 0.582 176.704 176.117 0.010 0.000 1.007 152 I CA -0.933 60.376 61.300 0.015 0.000 1.167 152 I CB 0.771 38.784 38.000 0.021 0.000 1.320 152 I HN 0.342 nan 8.210 nan 0.000 0.458 153 A N 4.258 127.082 122.820 0.008 0.000 2.483 153 A HA 0.131 4.447 4.320 -0.005 0.000 0.238 153 A C 1.192 178.779 177.584 0.005 0.000 1.070 153 A CA 0.078 52.118 52.037 0.004 0.000 0.770 153 A CB 0.307 19.308 19.000 0.003 0.000 1.008 153 A HN 0.748 nan 8.150 nan 0.000 0.497 154 S N -0.018 115.683 115.700 0.002 0.000 2.660 154 S HA -0.046 4.421 4.470 -0.005 0.000 0.223 154 S C 1.115 175.716 174.600 0.001 0.000 0.963 154 S CA 0.674 58.875 58.200 0.002 0.000 0.932 154 S CB -0.510 62.690 63.200 -0.000 0.000 0.775 154 S HN 0.817 nan 8.310 nan 0.000 0.531 155 D N 0.727 121.129 120.400 0.002 0.000 2.363 155 D HA -0.010 4.627 4.640 -0.005 0.000 0.226 155 D C 0.301 176.603 176.300 0.005 0.000 1.020 155 D CA 0.080 54.081 54.000 0.002 0.000 0.892 155 D CB -0.111 40.689 40.800 0.001 0.000 0.900 155 D HN 0.428 nan 8.370 nan 0.000 0.531 156 I N 1.134 121.708 120.570 0.007 0.000 2.362 156 I HA 0.148 4.314 4.170 -0.005 0.000 0.289 156 I C 0.321 176.444 176.117 0.010 0.000 0.994 156 I CA -1.011 60.295 61.300 0.011 0.000 1.158 156 I CB 1.882 39.891 38.000 0.016 0.000 1.315 156 I HN -0.117 nan 8.210 nan 0.000 0.451 157 E N 7.138 127.344 120.200 0.010 0.000 2.376 157 E HA 0.238 4.585 4.350 -0.005 0.000 0.266 157 E C -0.908 175.699 176.600 0.011 0.000 1.009 157 E CA -0.278 56.126 56.400 0.005 0.000 0.902 157 E CB 0.848 30.550 29.700 0.003 0.000 0.972 157 E HN 0.477 nan 8.360 nan 0.000 0.439 158 I N 4.900 125.473 120.570 0.005 0.000 2.353 158 I HA 0.295 4.462 4.170 -0.005 0.000 0.293 158 I C 0.356 176.466 176.117 -0.011 0.000 0.992 158 I CA -0.461 60.846 61.300 0.011 0.000 1.268 158 I CB 1.280 39.287 38.000 0.013 0.000 1.387 158 I HN 0.446 nan 8.210 nan 0.000 0.478 159 R N 5.858 126.357 120.500 -0.002 0.000 2.409 159 R HA 0.591 4.928 4.340 -0.005 0.000 0.313 159 R C -1.729 174.534 176.300 -0.062 0.000 0.953 159 R CA -0.528 55.531 56.100 -0.068 0.000 0.849 159 R CB 1.594 31.859 30.300 -0.059 0.000 1.171 159 R HN 0.449 nan 8.270 nan 0.000 0.458 160 V N 5.704 125.536 119.914 -0.136 0.000 2.370 160 V HA 0.285 4.402 4.120 -0.005 0.000 0.279 160 V C -0.789 175.170 176.094 -0.225 0.000 1.029 160 V CA -0.560 61.685 62.300 -0.091 0.000 0.870 160 V CB 0.997 32.769 31.823 -0.084 0.000 0.984 160 V HN 0.644 nan 8.190 nan 0.000 0.451 161 Y N 2.509 122.709 120.300 -0.166 0.000 2.367 161 Y HA 0.359 4.907 4.550 -0.003 0.000 0.342 161 Y C 0.439 176.254 175.900 -0.141 0.000 0.979 161 Y CA -0.498 57.430 58.100 -0.287 0.000 1.161 161 Y CB 0.943 38.945 38.460 -0.764 0.000 1.155 161 Y HN 0.563 nan 8.280 nan 0.000 0.503 162 D N 2.362 122.780 120.400 0.030 0.000 2.274 162 D HA 0.127 4.764 4.640 -0.005 0.000 0.239 162 D C -0.497 175.910 176.300 0.179 0.000 1.104 162 D CA -0.257 53.784 54.000 0.069 0.000 0.840 162 D CB 0.992 41.795 40.800 0.005 0.000 1.100 162 D HN 0.434 nan 8.370 nan 0.000 0.477 163 T N 3.366 118.054 114.554 0.223 0.000 3.185 163 T HA 0.137 4.484 4.350 -0.005 0.000 0.287 163 T C 1.308 176.092 174.700 0.140 0.000 1.051 163 T CA -0.168 62.096 62.100 0.273 0.000 1.051 163 T CB -0.025 69.011 68.868 0.280 0.000 1.034 163 T HN 0.430 nan 8.240 nan 0.000 0.685 164 T N -1.151 113.474 114.554 0.117 0.000 3.023 164 T HA 0.636 4.983 4.350 -0.005 0.000 0.253 164 T C 0.954 175.668 174.700 0.023 0.000 1.038 164 T CA 0.063 62.195 62.100 0.055 0.000 0.962 164 T CB 0.431 69.325 68.868 0.045 0.000 1.018 164 T HN 0.510 nan 8.240 nan 0.000 0.521 165 A N 1.264 124.094 122.820 0.016 0.000 3.785 165 A HA 0.689 5.006 4.320 -0.005 0.000 0.171 165 A C 0.536 178.080 177.584 -0.067 0.000 0.708 165 A CA -0.363 51.654 52.037 -0.032 0.000 0.959 165 A CB 0.093 19.069 19.000 -0.041 0.000 1.828 165 A HN 0.032 nan 8.150 nan 0.000 0.804 166 E N 0.510 120.642 120.200 -0.113 0.000 2.452 166 E HA 0.113 4.460 4.350 -0.005 0.000 0.197 166 E C -0.226 176.289 176.600 -0.142 0.000 1.022 166 E CA 0.311 56.629 56.400 -0.138 0.000 0.890 166 E CB 0.109 29.713 29.700 -0.160 0.000 0.918 166 E HN 0.553 nan 8.360 nan 0.000 0.496 167 T N 2.701 117.155 114.554 -0.167 0.000 2.928 167 T HA 0.117 4.464 4.350 -0.005 0.000 0.305 167 T C 0.428 174.908 174.700 -0.366 0.000 1.035 167 T CA 0.224 62.201 62.100 -0.205 0.000 1.145 167 T CB 0.733 69.387 68.868 -0.357 0.000 0.963 167 T HN -0.150 nan 8.240 nan 0.000 0.545 168 R N 2.360 122.651 120.500 -0.348 0.000 2.480 168 R HA 0.369 4.706 4.340 -0.005 0.000 0.306 168 R C -1.171 174.931 176.300 -0.330 0.000 0.958 168 R CA -0.575 55.350 56.100 -0.291 0.000 0.861 168 R CB 1.283 31.479 30.300 -0.174 0.000 1.171 168 R HN 0.600 nan 8.270 nan 0.000 0.445 169 Y N 2.604 122.882 120.300 -0.036 0.000 2.419 169 Y HA 0.539 5.085 4.550 -0.006 0.000 0.328 169 Y C 0.877 176.733 175.900 -0.073 0.000 1.162 169 Y CA -0.820 57.231 58.100 -0.083 0.000 1.174 169 Y CB 1.602 39.994 38.460 -0.113 0.000 1.228 169 Y HN 0.419 nan 8.280 nan 0.000 0.473 170 M N 0.135 119.789 119.600 0.089 0.000 2.501 170 M HA 0.753 5.230 4.480 -0.005 0.000 0.293 170 M C -1.945 174.360 176.300 0.008 0.000 1.192 170 M CA -1.114 54.206 55.300 0.033 0.000 0.886 170 M CB 1.855 34.449 32.600 -0.010 0.000 1.710 170 M HN 0.209 nan 8.290 nan 0.000 0.457 171 V N 2.944 122.866 119.914 0.014 0.000 2.498 171 V HA 0.289 4.406 4.120 -0.005 0.000 0.279 171 V C -0.431 175.665 176.094 0.004 0.000 1.048 171 V CA -0.619 61.690 62.300 0.014 0.000 0.967 171 V CB 1.363 33.218 31.823 0.053 0.000 0.988 171 V HN 0.734 nan 8.190 nan 0.000 0.473 172 L N 9.745 130.976 121.223 0.013 0.000 2.288 172 L HA 0.551 4.888 4.340 -0.005 0.000 0.283 172 L C -2.305 174.637 176.870 0.120 0.000 1.072 172 L CA -1.772 53.081 54.840 0.020 0.000 0.862 172 L CB 0.760 42.834 42.059 0.025 0.000 1.245 172 L HN 0.397 nan 8.230 nan 0.000 0.432 173 P HA 0.147 nan 4.420 nan 0.000 0.274 173 P C -0.982 176.556 177.300 0.397 0.000 1.256 173 P CA -0.400 62.849 63.100 0.249 0.000 0.795 173 P CB 0.434 32.297 31.700 0.270 0.000 1.038 174 Q N 0.104 120.047 119.800 0.239 0.000 2.421 174 Q HA 0.125 4.461 4.340 -0.005 0.000 0.255 174 Q C 0.430 176.422 176.000 -0.014 0.000 1.013 174 Q CA -0.007 55.873 55.803 0.129 0.000 0.895 174 Q CB 0.494 29.245 28.738 0.021 0.000 1.271 174 Q HN 0.305 nan 8.270 nan 0.000 0.460 175 R N 3.080 123.293 120.500 -0.478 0.000 2.267 175 R HA 0.219 4.556 4.340 -0.005 0.000 0.319 175 R C -2.187 173.725 176.300 -0.647 0.000 1.067 175 R CA -1.451 53.924 56.100 -1.208 0.000 0.936 175 R CB 0.440 29.729 30.300 -1.685 0.000 1.006 175 R HN 0.394 nan 8.270 nan 0.000 0.452 176 P HA 0.119 nan 4.420 nan 0.000 0.275 176 P C -0.892 176.183 177.300 -0.374 0.000 1.228 176 P CA -0.401 62.495 63.100 -0.340 0.000 0.786 176 P CB 1.152 32.704 31.700 -0.246 0.000 0.927 177 A N 1.575 124.239 122.820 -0.260 0.000 2.507 177 A HA 0.420 4.737 4.320 -0.005 0.000 0.235 177 A C 1.419 178.850 177.584 -0.256 0.000 1.070 177 A CA 0.750 52.647 52.037 -0.233 0.000 0.768 177 A CB -1.218 17.694 19.000 -0.147 0.000 1.011 177 A HN 0.965 nan 8.150 nan 0.000 0.502 178 G N 0.098 108.749 108.800 -0.249 0.000 2.175 178 G HA2 -0.188 3.769 3.960 -0.005 0.000 0.244 178 G HA3 -0.188 3.769 3.960 -0.005 0.000 0.244 178 G C 0.636 175.254 174.900 -0.469 0.000 0.982 178 G CA 1.207 46.173 45.100 -0.223 0.000 0.641 178 G HN 2.144 nan 8.290 nan 0.000 0.527 179 T N -1.632 112.465 114.554 -0.762 0.000 3.174 179 T HA 0.509 4.856 4.350 -0.005 0.000 0.269 179 T C 0.331 174.551 174.700 -0.801 0.000 1.017 179 T CA 0.366 61.551 62.100 -1.525 0.000 0.899 179 T CB 0.678 68.662 68.868 -1.472 0.000 1.077 179 T HN 0.277 nan 8.240 nan 0.000 0.552 180 E N 1.434 121.409 120.200 -0.376 0.000 2.415 180 E HA 0.473 4.819 4.350 -0.005 0.000 0.263 180 E C 1.429 178.042 176.600 0.021 0.000 0.995 180 E CA 1.167 57.478 56.400 -0.148 0.000 0.915 180 E CB 0.060 29.706 29.700 -0.091 0.000 0.951 180 E HN 0.426 nan 8.360 nan 0.000 0.449 181 G N 1.640 110.481 108.800 0.068 0.000 2.179 181 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.260 181 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.260 181 G C -0.277 174.790 174.900 0.278 0.000 0.977 181 G CA -0.165 45.026 45.100 0.151 0.000 0.641 181 G HN 0.398 nan 8.290 nan 0.000 0.533 182 W N 2.278 123.594 121.300 0.025 0.000 2.148 182 W HA 0.516 5.173 4.660 -0.005 0.000 0.347 182 W C 1.419 177.970 176.519 0.054 0.000 1.288 182 W CA -0.182 57.187 57.345 0.040 0.000 1.252 182 W CB 0.201 29.692 29.460 0.052 0.000 1.156 182 W HN 0.586 nan 8.180 nan 0.000 0.580 183 S N 0.966 116.806 115.700 0.233 0.000 2.614 183 S HA 0.096 4.563 4.470 -0.005 0.000 0.265 183 S C 0.842 175.557 174.600 0.192 0.000 1.303 183 S CA -0.421 57.871 58.200 0.154 0.000 1.000 183 S CB 0.973 64.216 63.200 0.071 0.000 0.935 183 S HN 0.595 nan 8.310 nan 0.000 0.551 184 Q N 0.500 120.387 119.800 0.145 0.000 2.135 184 Q HA -0.194 4.143 4.340 -0.005 0.000 0.204 184 Q C 1.865 177.941 176.000 0.127 0.000 0.981 184 Q CA 2.081 57.969 55.803 0.141 0.000 0.856 184 Q CB -0.318 28.474 28.738 0.090 0.000 0.902 184 Q HN 0.835 nan 8.270 nan 0.000 0.425 185 E N 0.703 120.957 120.200 0.089 0.000 2.106 185 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 185 E C 1.854 178.498 176.600 0.073 0.000 0.984 185 E CA 1.060 57.498 56.400 0.064 0.000 0.806 185 E CB -0.107 29.611 29.700 0.030 0.000 0.750 185 E HN 0.356 nan 8.360 nan 0.000 0.458 186 Q N 0.161 120.005 119.800 0.074 0.000 2.119 186 Q HA -0.051 4.286 4.340 -0.005 0.000 0.201 186 Q C 2.200 178.401 176.000 0.335 0.000 0.972 186 Q CA 0.962 56.788 55.803 0.038 0.000 0.847 186 Q CB -0.101 28.515 28.738 -0.203 0.000 0.903 186 Q HN 0.291 nan 8.270 nan 0.000 0.433 187 L N 0.300 121.798 121.223 0.458 0.000 2.056 187 L HA -0.206 4.131 4.340 -0.005 0.000 0.207 187 L C 2.631 179.706 176.870 0.341 0.000 1.078 187 L CA 1.132 56.301 54.840 0.549 0.000 0.749 187 L CB -0.423 41.965 42.059 0.548 0.000 0.901 187 L HN 0.310 nan 8.230 nan 0.000 0.433 188 Q N 0.387 120.299 119.800 0.187 0.000 2.152 188 Q HA -0.307 4.030 4.340 -0.005 0.000 0.206 188 Q C 2.096 178.155 176.000 0.099 0.000 0.985 188 Q CA 1.991 57.843 55.803 0.082 0.000 0.863 188 Q CB -0.022 28.744 28.738 0.047 0.000 0.904 188 Q HN 0.483 nan 8.270 nan 0.000 0.422 189 E N 0.210 120.489 120.200 0.131 0.000 2.204 189 E HA -0.182 4.165 4.350 -0.005 0.000 0.195 189 E C 1.786 178.471 176.600 0.141 0.000 0.990 189 E CA 1.294 57.759 56.400 0.109 0.000 0.821 189 E CB -0.176 29.575 29.700 0.086 0.000 0.750 189 E HN 0.687 nan 8.360 nan 0.000 0.477 190 I N -2.177 118.527 120.570 0.223 0.000 3.883 190 I HA 0.141 4.308 4.170 -0.005 0.000 0.326 190 I C -0.025 176.203 176.117 0.186 0.000 1.283 190 I CA -0.279 61.157 61.300 0.228 0.000 1.161 190 I CB 0.799 38.987 38.000 0.313 0.000 1.012 190 I HN -0.236 nan 8.210 nan 0.000 0.421 191 V N 3.827 123.819 119.914 0.129 0.000 2.322 191 V HA 0.201 4.318 4.120 -0.005 0.000 0.258 191 V C 0.855 176.968 176.094 0.032 0.000 1.074 191 V CA -0.039 62.289 62.300 0.047 0.000 0.909 191 V CB -0.035 31.725 31.823 -0.105 0.000 1.090 191 V HN 0.531 nan 8.190 nan 0.000 0.486 192 T N 1.093 115.679 114.554 0.053 0.000 2.862 192 T HA 0.311 4.658 4.350 -0.005 0.000 0.276 192 T C 1.187 175.911 174.700 0.039 0.000 0.974 192 T CA -0.560 61.568 62.100 0.046 0.000 0.966 192 T CB 1.446 70.350 68.868 0.059 0.000 1.072 192 T HN 0.464 nan 8.240 nan 0.000 0.538 193 K N 0.015 120.440 120.400 0.042 0.000 2.074 193 K HA -0.200 4.117 4.320 -0.005 0.000 0.209 193 K C 1.398 178.049 176.600 0.085 0.000 1.048 193 K CA 2.051 58.364 56.287 0.043 0.000 0.926 193 K CB -0.376 32.152 32.500 0.047 0.000 0.713 193 K HN 0.579 nan 8.250 nan 0.000 0.444 194 D N 0.102 120.575 120.400 0.121 0.000 2.219 194 D HA -0.102 4.535 4.640 -0.005 0.000 0.205 194 D C 1.853 178.228 176.300 0.125 0.000 0.970 194 D CA 0.754 54.852 54.000 0.163 0.000 0.851 194 D CB -0.286 40.581 40.800 0.112 0.000 0.943 194 D HN 0.302 nan 8.370 nan 0.000 0.488 195 C N 0.172 119.526 119.300 0.091 0.000 2.440 195 C HA 0.004 4.461 4.460 -0.005 0.000 0.278 195 C C 2.782 177.817 174.990 0.074 0.000 1.295 195 C CA 0.088 59.158 59.018 0.087 0.000 1.738 195 C CB -0.979 26.811 27.740 0.083 0.000 1.987 195 C HN 0.346 nan 8.230 nan 0.000 0.492 196 L N 0.311 121.565 121.223 0.050 0.000 2.156 196 L HA -0.067 4.270 4.340 -0.005 0.000 0.208 196 L C 2.313 179.222 176.870 0.065 0.000 1.095 196 L CA 1.381 56.239 54.840 0.030 0.000 0.770 196 L CB -0.435 41.621 42.059 -0.004 0.000 0.914 196 L HN 0.326 nan 8.230 nan 0.000 0.439 197 I N -0.627 120.005 120.570 0.104 0.000 2.439 197 I HA -0.095 4.072 4.170 -0.005 0.000 0.251 197 I C 1.692 177.943 176.117 0.222 0.000 1.139 197 I CA 1.110 62.513 61.300 0.170 0.000 1.438 197 I CB -0.252 37.884 38.000 0.226 0.000 1.085 197 I HN 0.476 nan 8.210 nan 0.000 0.427 198 G N 0.304 109.216 108.800 0.186 0.000 2.184 198 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.206 198 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.206 198 G C 0.923 175.927 174.900 0.174 0.000 0.995 198 G CA 0.268 45.470 45.100 0.170 0.000 0.651 198 G HN 0.277 nan 8.290 nan 0.000 0.511 199 V N -2.135 117.895 119.914 0.193 0.000 3.306 199 V HA 0.728 4.845 4.120 -0.005 0.000 0.264 199 V C 1.048 177.176 176.094 0.057 0.000 1.149 199 V CA 1.388 63.765 62.300 0.128 0.000 1.143 199 V CB 0.038 31.907 31.823 0.077 0.000 0.767 199 V HN 1.806 nan 8.190 nan 0.000 0.476 200 A N 0.306 123.168 122.820 0.069 0.000 2.413 200 A HA 0.825 5.142 4.320 -0.005 0.000 0.307 200 A C -0.780 176.848 177.584 0.072 0.000 1.087 200 A CA -0.724 51.342 52.037 0.049 0.000 0.750 200 A CB 1.610 20.634 19.000 0.040 0.000 1.296 200 A HN 0.139 nan 8.150 nan 0.000 0.423 201 I N 1.698 122.307 120.570 0.064 0.000 2.377 201 I HA 0.347 4.514 4.170 -0.005 0.000 0.293 201 I C -2.315 173.854 176.117 0.088 0.000 0.987 201 I CA -2.263 59.084 61.300 0.077 0.000 1.185 201 I CB 1.210 39.241 38.000 0.051 0.000 1.341 201 I HN 0.336 nan 8.210 nan 0.000 0.455 202 P HA 0.069 nan 4.420 nan 0.000 0.265 202 P C -0.692 176.662 177.300 0.090 0.000 1.193 202 P CA -0.115 63.075 63.100 0.151 0.000 0.765 202 P CB 0.450 32.321 31.700 0.284 0.000 0.823 203 Q N 1.542 121.397 119.800 0.091 0.000 2.282 203 Q HA 0.434 4.771 4.340 -0.005 0.000 0.260 203 Q C -0.664 175.389 176.000 0.088 0.000 0.964 203 Q CA -0.759 55.084 55.803 0.067 0.000 0.880 203 Q CB 1.981 30.758 28.738 0.065 0.000 1.286 203 Q HN 0.160 nan 8.270 nan 0.000 0.445 204 V N 3.831 123.779 119.914 0.057 0.000 2.398 204 V HA 0.339 4.456 4.120 -0.005 0.000 0.286 204 V C -1.946 174.221 176.094 0.122 0.000 1.026 204 V CA -1.620 60.740 62.300 0.101 0.000 0.868 204 V CB 1.296 33.108 31.823 -0.018 0.000 0.982 204 V HN 0.651 nan 8.190 nan 0.000 0.443 205 P HA 0.185 nan 4.420 nan 0.000 0.267 205 P C 0.124 177.483 177.300 0.098 0.000 1.200 205 P CA 0.187 63.358 63.100 0.119 0.000 0.772 205 P CB 0.409 32.182 31.700 0.122 0.000 0.855 206 T N 0.000 114.592 114.554 0.064 0.000 3.816 206 T HA 0.000 4.347 4.350 -0.005 0.000 0.228 206 T CA 0.000 62.129 62.100 0.049 0.000 1.349 206 T CB 0.000 68.887 68.868 0.032 0.000 0.612 206 T HN 0.000 nan 8.240 nan 0.000 0.658