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 1bbt_1_1 DATA FIRST_RESID 1 DATA SEQUENCE TTSAGESADP VTTTVENYGG ETQIQRRQHT DVSFIMDRFV KVTPQNQINI DATA SEQUENCE LDLMQVPSHT LVGGLLRAST YYFSDLEIAV KHEGDLTWVP NGAPEKALDN DATA SEQUENCE TTNPTAYHKA PLTRLALPYT APHRVLATVY NGECXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXRTLP TSFNYGAIKA TRVTELLYRM KRAETYCPRP LLAIHPTEAR DATA SEQUENCE HKQKIVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.712 174.700 0.020 0.000 1.109 1 T CA 0.000 62.114 62.100 0.023 0.000 1.349 1 T CB 0.000 68.879 68.868 0.018 0.000 0.612 2 T N -0.487 114.077 114.554 0.016 0.000 2.902 2 T HA 0.892 5.242 4.350 -0.000 0.000 0.280 2 T C 0.144 174.851 174.700 0.012 0.000 0.992 2 T CA -0.340 61.768 62.100 0.014 0.000 1.015 2 T CB 1.328 70.203 68.868 0.012 0.000 1.044 2 T HN 1.244 nan 8.240 nan 0.000 0.520 3 S N -0.379 115.327 115.700 0.011 0.000 2.672 3 S HA 0.689 5.159 4.470 -0.000 0.000 0.271 3 S C -0.685 173.921 174.600 0.009 0.000 1.171 3 S CA -0.935 57.270 58.200 0.010 0.000 0.817 3 S CB 0.785 63.991 63.200 0.010 0.000 1.150 3 S HN 1.396 nan 8.310 nan 0.000 0.478 4 A N 0.469 123.294 122.820 0.008 0.000 2.457 4 A HA 0.588 4.908 4.320 -0.000 0.000 0.298 4 A C 1.264 178.853 177.584 0.008 0.000 1.288 4 A CA -0.107 51.935 52.037 0.008 0.000 0.956 4 A CB -1.062 17.942 19.000 0.007 0.000 1.135 4 A HN 1.441 nan 8.150 nan 0.000 0.535 5 G N 1.605 110.410 108.800 0.009 0.000 2.679 5 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.212 5 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.212 5 G C 0.833 175.739 174.900 0.009 0.000 1.137 5 G CA 0.588 45.694 45.100 0.009 0.000 0.787 5 G HN 0.748 nan 8.290 nan 0.000 0.534 6 E N 0.404 120.608 120.200 0.008 0.000 2.427 6 E HA -0.004 4.346 4.350 -0.000 0.000 0.196 6 E C 2.557 179.162 176.600 0.008 0.000 1.028 6 E CA 0.760 57.165 56.400 0.008 0.000 0.864 6 E CB 0.187 29.891 29.700 0.007 0.000 0.813 6 E HN 0.449 nan 8.360 nan 0.000 0.514 7 S N -0.204 115.501 115.700 0.008 0.000 2.425 7 S HA 0.161 4.631 4.470 -0.000 0.000 0.225 7 S C 1.662 176.268 174.600 0.010 0.000 1.024 7 S CA 0.847 59.052 58.200 0.009 0.000 0.951 7 S CB 0.123 63.328 63.200 0.008 0.000 0.796 7 S HN 0.292 nan 8.310 nan 0.000 0.498 8 A N -0.034 122.792 122.820 0.010 0.000 3.553 8 A HA -0.132 4.188 4.320 -0.000 0.000 0.261 8 A C -0.079 177.512 177.584 0.011 0.000 1.096 8 A CA 0.818 52.862 52.037 0.011 0.000 1.308 8 A CB -2.702 16.306 19.000 0.012 0.000 1.084 8 A HN 0.597 nan 8.150 nan 0.000 0.914 9 D N 2.074 122.480 120.400 0.010 0.000 2.425 9 D HA 0.429 5.068 4.640 -0.000 0.000 0.247 9 D C -1.746 174.560 176.300 0.010 0.000 1.147 9 D CA -0.207 53.799 54.000 0.010 0.000 0.879 9 D CB 0.478 41.283 40.800 0.008 0.000 1.179 9 D HN 0.493 nan 8.370 nan 0.000 0.456 10 P HA 0.067 nan 4.420 nan 0.000 0.271 10 P C -0.603 176.702 177.300 0.008 0.000 1.216 10 P CA -0.289 62.816 63.100 0.010 0.000 0.776 10 P CB 0.833 32.539 31.700 0.009 0.000 0.881 11 V N 3.466 123.385 119.914 0.009 0.000 2.409 11 V HA 0.284 4.404 4.120 -0.000 0.000 0.291 11 V C 0.215 176.314 176.094 0.009 0.000 1.020 11 V CA -0.158 62.148 62.300 0.009 0.000 0.848 11 V CB 1.755 33.584 31.823 0.011 0.000 0.990 11 V HN 0.557 nan 8.190 nan 0.000 0.430 12 T N 3.430 117.988 114.554 0.005 0.000 2.977 12 T HA 0.366 4.716 4.350 -0.000 0.000 0.346 12 T C 0.337 175.037 174.700 0.001 0.000 1.140 12 T CA -0.446 61.657 62.100 0.004 0.000 1.040 12 T CB 0.830 69.698 68.868 0.000 0.000 1.046 12 T HN 0.866 nan 8.240 nan 0.000 0.494 13 T N 0.882 115.439 114.554 0.006 0.000 2.816 13 T HA 0.687 5.036 4.350 -0.000 0.000 0.282 13 T C 0.604 175.294 174.700 -0.016 0.000 0.993 13 T CA -0.707 61.393 62.100 0.000 0.000 0.994 13 T CB 1.090 69.969 68.868 0.019 0.000 1.025 13 T HN 0.548 nan 8.240 nan 0.000 0.529 14 T N -2.594 111.932 114.554 -0.046 0.000 2.887 14 T HA 0.466 4.816 4.350 -0.000 0.000 0.292 14 T C 1.383 175.974 174.700 -0.182 0.000 1.087 14 T CA -0.318 61.732 62.100 -0.083 0.000 1.009 14 T CB 1.205 70.027 68.868 -0.077 0.000 1.203 14 T HN 0.926 nan 8.240 nan 0.000 0.518 15 V N -1.360 118.401 119.914 -0.255 0.000 3.078 15 V HA 0.031 4.151 4.120 -0.000 0.000 0.265 15 V C 2.037 177.751 176.094 -0.632 0.000 1.122 15 V CA 1.381 63.330 62.300 -0.585 0.000 1.141 15 V CB -1.438 30.163 31.823 -0.371 0.000 0.735 15 V HN 0.838 nan 8.190 nan 0.000 0.498 16 E N 1.683 121.692 120.200 -0.319 0.000 2.209 16 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 16 E C 1.913 178.388 176.600 -0.208 0.000 0.993 16 E CA 1.496 57.765 56.400 -0.219 0.000 0.819 16 E CB -0.620 29.007 29.700 -0.122 0.000 0.745 16 E HN 0.738 nan 8.360 nan 0.000 0.477 17 N N -0.451 118.117 118.700 -0.219 0.000 2.205 17 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 17 N C 0.539 176.056 175.510 0.012 0.000 1.015 17 N CA 1.276 54.283 53.050 -0.072 0.000 0.862 17 N CB -0.107 38.392 38.487 0.020 0.000 0.986 17 N HN 0.457 nan 8.380 nan 0.000 0.429 18 Y N -4.034 116.266 120.300 0.000 0.000 2.713 18 Y HA 0.628 5.178 4.550 -0.000 0.000 0.269 18 Y C 1.016 176.916 175.900 -0.000 0.000 1.106 18 Y CA -0.623 57.477 58.100 0.000 0.000 1.174 18 Y CB 0.079 38.539 38.460 0.001 0.000 1.186 18 Y HN -0.050 nan 8.280 nan 0.000 0.555 19 G N -0.478 108.301 108.800 -0.034 0.000 2.159 19 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.227 19 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.227 19 G C 0.510 175.376 174.900 -0.055 0.000 0.986 19 G CA -0.243 44.851 45.100 -0.011 0.000 0.651 19 G HN 0.983 nan 8.290 nan 0.000 0.523 20 G N -0.770 107.923 108.800 -0.178 0.000 2.531 20 G HA2 0.641 4.601 3.960 -0.000 0.000 0.281 20 G HA3 0.641 4.601 3.960 -0.000 0.000 0.281 20 G C -0.419 174.412 174.900 -0.115 0.000 1.382 20 G CA 0.240 45.264 45.100 -0.127 0.000 1.045 20 G HN 0.569 nan 8.290 nan 0.000 0.533 21 E N -0.942 119.208 120.200 -0.083 0.000 2.241 21 E HA 0.388 4.738 4.350 -0.000 0.000 0.263 21 E C -0.838 175.726 176.600 -0.060 0.000 0.882 21 E CA -0.534 55.826 56.400 -0.066 0.000 0.769 21 E CB 1.342 31.017 29.700 -0.042 0.000 1.185 21 E HN 0.290 nan 8.360 nan 0.000 0.415 22 T N 4.347 118.863 114.554 -0.062 0.000 2.888 22 T HA 0.073 4.423 4.350 -0.000 0.000 0.301 22 T C 0.013 174.691 174.700 -0.036 0.000 1.001 22 T CA -0.413 61.657 62.100 -0.049 0.000 1.147 22 T CB 0.757 69.596 68.868 -0.049 0.000 0.931 22 T HN 0.380 nan 8.240 nan 0.000 0.541 23 Q N 1.684 121.466 119.800 -0.029 0.000 2.222 23 Q HA 0.484 4.824 4.340 -0.000 0.000 0.211 23 Q C 0.470 176.455 176.000 -0.026 0.000 1.013 23 Q CA -0.735 55.053 55.803 -0.025 0.000 0.993 23 Q CB 0.619 29.345 28.738 -0.020 0.000 1.151 23 Q HN 0.762 nan 8.270 nan 0.000 0.544 24 I N -1.064 119.490 120.570 -0.026 0.000 2.499 24 I HA 0.342 4.512 4.170 -0.000 0.000 0.296 24 I C -0.661 175.436 176.117 -0.032 0.000 0.992 24 I CA -0.712 60.571 61.300 -0.029 0.000 1.297 24 I CB 1.115 39.097 38.000 -0.030 0.000 1.410 24 I HN 0.283 nan 8.210 nan 0.000 0.507 25 Q N 4.348 124.127 119.800 -0.036 0.000 2.399 25 Q HA 0.670 5.010 4.340 -0.000 0.000 0.276 25 Q C -1.101 174.865 176.000 -0.055 0.000 1.098 25 Q CA -0.797 54.981 55.803 -0.041 0.000 0.827 25 Q CB 1.418 30.134 28.738 -0.035 0.000 1.386 25 Q HN 0.641 nan 8.270 nan 0.000 0.443 26 R N 0.687 121.143 120.500 -0.074 0.000 2.388 26 R HA 0.459 4.799 4.340 -0.000 0.000 0.314 26 R C -0.379 175.846 176.300 -0.125 0.000 0.959 26 R CA -0.403 55.635 56.100 -0.104 0.000 0.851 26 R CB 1.218 31.445 30.300 -0.120 0.000 1.168 26 R HN 0.509 nan 8.270 nan 0.000 0.472 27 R N 2.178 122.612 120.500 -0.111 0.000 2.791 27 R HA 0.023 4.363 4.340 -0.000 0.000 0.357 27 R C 0.832 177.060 176.300 -0.120 0.000 1.173 27 R CA -0.174 55.869 56.100 -0.095 0.000 1.060 27 R CB 0.746 31.016 30.300 -0.050 0.000 1.406 27 R HN 0.523 nan 8.270 nan 0.000 0.580 28 Q N -0.407 119.261 119.800 -0.221 0.000 2.297 28 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 28 Q C 0.709 176.556 176.000 -0.255 0.000 0.962 28 Q CA 1.255 56.895 55.803 -0.271 0.000 0.879 28 Q CB -0.078 28.430 28.738 -0.384 0.000 0.947 28 Q HN 0.414 nan 8.270 nan 0.000 0.462 29 H N 1.468 120.411 119.070 -0.212 0.000 2.555 29 H HA 0.061 4.617 4.556 -0.000 0.000 0.269 29 H C 1.159 176.537 175.328 0.084 0.000 0.988 29 H CA 1.388 57.399 56.048 -0.062 0.000 1.178 29 H CB 0.150 29.926 29.762 0.023 0.000 1.373 29 H HN 0.499 nan 8.280 nan 0.000 0.588 30 T N -2.927 111.708 114.554 0.135 0.000 3.129 30 T HA 0.062 4.412 4.350 -0.000 0.000 0.267 30 T C 0.361 175.114 174.700 0.089 0.000 1.018 30 T CA -0.528 61.639 62.100 0.112 0.000 0.903 30 T CB 0.002 68.909 68.868 0.065 0.000 1.067 30 T HN 0.063 nan 8.240 nan 0.000 0.549 31 D N 0.877 121.335 120.400 0.096 0.000 2.417 31 D HA 0.175 4.815 4.640 -0.000 0.000 0.250 31 D C 1.376 177.754 176.300 0.130 0.000 1.166 31 D CA -0.185 53.867 54.000 0.088 0.000 0.881 31 D CB 1.140 41.979 40.800 0.065 0.000 1.164 31 D HN -0.107 nan 8.370 nan 0.000 0.467 32 V N 3.249 123.205 119.914 0.071 0.000 2.255 32 V HA -0.250 3.870 4.120 -0.000 0.000 0.247 32 V C 2.369 178.498 176.094 0.058 0.000 1.051 32 V CA 1.901 64.230 62.300 0.048 0.000 1.018 32 V CB -0.651 31.177 31.823 0.008 0.000 0.641 32 V HN 0.662 nan 8.190 nan 0.000 0.445 33 S N -0.577 115.166 115.700 0.071 0.000 2.359 33 S HA -0.254 4.216 4.470 -0.000 0.000 0.223 33 S C 1.764 176.416 174.600 0.087 0.000 1.039 33 S CA 2.353 60.596 58.200 0.071 0.000 1.042 33 S CB -0.489 62.764 63.200 0.087 0.000 0.915 33 S HN 0.593 nan 8.310 nan 0.000 0.439 34 F N 1.509 121.455 119.950 -0.007 0.000 2.051 34 F HA -0.105 4.421 4.527 -0.000 0.000 0.296 34 F C 2.031 177.818 175.800 -0.021 0.000 1.122 34 F CA 1.416 59.414 58.000 -0.004 0.000 1.201 34 F CB -0.594 38.422 39.000 0.026 0.000 0.978 34 F HN 0.157 nan 8.300 nan 0.000 0.472 35 I N 0.271 120.907 120.570 0.111 0.000 2.394 35 I HA -0.260 3.910 4.170 -0.000 0.000 0.251 35 I C 1.894 177.922 176.117 -0.149 0.000 1.136 35 I CA 1.290 62.555 61.300 -0.058 0.000 1.425 35 I CB -0.372 37.685 38.000 0.095 0.000 1.079 35 I HN 0.160 nan 8.210 nan 0.000 0.425 36 M N -0.649 118.886 119.600 -0.108 0.000 2.630 36 M HA -0.012 4.468 4.480 -0.000 0.000 0.254 36 M C 0.640 176.826 176.300 -0.190 0.000 1.092 36 M CA 0.621 55.841 55.300 -0.133 0.000 1.087 36 M CB -1.310 31.229 32.600 -0.101 0.000 1.453 36 M HN 0.149 nan 8.290 nan 0.000 0.509 37 D N 2.971 123.226 120.400 -0.242 0.000 2.896 37 D HA 0.165 4.805 4.640 -0.000 0.000 0.240 37 D C -0.158 175.948 176.300 -0.324 0.000 1.193 37 D CA 0.018 53.857 54.000 -0.269 0.000 0.983 37 D CB 0.154 40.812 40.800 -0.238 0.000 1.074 37 D HN 0.275 nan 8.370 nan 0.000 0.496 38 R N 0.005 120.323 120.500 -0.302 0.000 2.710 38 R HA 0.349 4.689 4.340 -0.000 0.000 0.270 38 R C -0.953 175.212 176.300 -0.224 0.000 1.021 38 R CA -0.763 55.184 56.100 -0.255 0.000 0.889 38 R CB 0.083 30.270 30.300 -0.189 0.000 1.243 38 R HN -0.156 nan 8.270 nan 0.000 0.464 39 F N 0.390 120.292 119.950 -0.080 0.000 2.418 39 F HA 0.453 4.980 4.527 -0.000 0.000 0.341 39 F C 0.635 176.405 175.800 -0.050 0.000 1.120 39 F CA -0.060 57.906 58.000 -0.057 0.000 1.232 39 F CB 1.488 40.455 39.000 -0.056 0.000 1.175 39 F HN 0.250 nan 8.300 nan 0.000 0.569 40 V N 3.973 124.004 119.914 0.195 0.000 2.760 40 V HA 0.381 4.501 4.120 -0.000 0.000 0.309 40 V C -0.834 175.316 176.094 0.094 0.000 1.077 40 V CA -0.992 61.367 62.300 0.098 0.000 0.910 40 V CB 1.800 33.649 31.823 0.043 0.000 1.008 40 V HN 0.764 nan 8.190 nan 0.000 0.424 41 K N 4.156 124.579 120.400 0.039 0.000 2.218 41 K HA 0.685 5.005 4.320 -0.000 0.000 0.276 41 K C -1.274 175.338 176.600 0.020 0.000 1.022 41 K CA -0.306 55.983 56.287 0.003 0.000 0.946 41 K CB 1.635 34.131 32.500 -0.007 0.000 1.000 41 K HN 0.588 nan 8.250 nan 0.000 0.468 42 V N 2.287 122.203 119.914 0.003 0.000 3.001 42 V HA 0.299 4.419 4.120 -0.000 0.000 0.314 42 V C -0.704 175.399 176.094 0.016 0.000 1.099 42 V CA -0.781 61.546 62.300 0.045 0.000 0.989 42 V CB 2.448 34.327 31.823 0.093 0.000 1.040 42 V HN 1.021 nan 8.190 nan 0.000 0.434 43 T N 2.873 117.447 114.554 0.033 0.000 2.780 43 T HA 0.543 4.893 4.350 -0.000 0.000 0.294 43 T C -2.270 172.442 174.700 0.020 0.000 0.949 43 T CA -1.212 60.900 62.100 0.021 0.000 1.074 43 T CB 1.119 70.004 68.868 0.029 0.000 0.910 43 T HN 0.556 nan 8.240 nan 0.000 0.501 44 P HA 0.283 nan 4.420 nan 0.000 0.278 44 P C -0.541 176.771 177.300 0.019 0.000 1.258 44 P CA -0.724 62.380 63.100 0.007 0.000 0.811 44 P CB 0.820 32.515 31.700 -0.010 0.000 1.063 45 Q N 0.829 120.643 119.800 0.024 0.000 2.317 45 Q HA 0.156 4.496 4.340 -0.000 0.000 0.229 45 Q C 1.036 177.047 176.000 0.018 0.000 0.984 45 Q CA -0.253 55.564 55.803 0.023 0.000 0.911 45 Q CB 0.296 29.050 28.738 0.027 0.000 1.217 45 Q HN 0.390 nan 8.270 nan 0.000 0.501 46 N N -0.024 118.685 118.700 0.015 0.000 2.120 46 N HA -0.175 4.564 4.740 -0.000 0.000 0.188 46 N C 1.222 176.741 175.510 0.014 0.000 1.024 46 N CA 1.619 54.677 53.050 0.013 0.000 0.852 46 N CB 0.292 38.785 38.487 0.010 0.000 1.003 46 N HN 0.462 nan 8.380 nan 0.000 0.424 47 Q N -0.788 119.019 119.800 0.012 0.000 2.579 47 Q HA 0.317 4.657 4.340 -0.000 0.000 0.198 47 Q C -0.076 175.929 176.000 0.009 0.000 0.769 47 Q CA -0.008 55.800 55.803 0.008 0.000 0.861 47 Q CB 0.960 29.699 28.738 0.003 0.000 1.227 47 Q HN 0.154 nan 8.270 nan 0.000 0.615 48 I N 2.542 123.118 120.570 0.010 0.000 2.395 48 I HA 0.169 4.339 4.170 -0.000 0.000 0.289 48 I C -0.904 175.230 176.117 0.029 0.000 1.023 48 I CA -0.273 61.035 61.300 0.014 0.000 1.350 48 I CB 0.894 38.898 38.000 0.008 0.000 1.409 48 I HN 0.130 nan 8.210 nan 0.000 0.507 49 N N 6.041 124.767 118.700 0.043 0.000 2.399 49 N HA 0.435 5.175 4.740 -0.000 0.000 0.284 49 N C -0.775 174.794 175.510 0.098 0.000 1.025 49 N CA -0.597 52.494 53.050 0.068 0.000 0.885 49 N CB 1.832 40.357 38.487 0.064 0.000 1.339 49 N HN 0.489 nan 8.380 nan 0.000 0.487 50 I N -0.205 120.429 120.570 0.107 0.000 2.472 50 I HA 0.430 4.600 4.170 -0.000 0.000 0.290 50 I C -0.746 175.497 176.117 0.211 0.000 1.016 50 I CA -0.425 60.950 61.300 0.126 0.000 1.348 50 I CB 0.692 38.742 38.000 0.084 0.000 1.417 50 I HN 0.311 nan 8.210 nan 0.000 0.521 51 L N 5.462 126.848 121.223 0.272 0.000 2.295 51 L HA 0.385 4.725 4.340 -0.000 0.000 0.288 51 L C -0.739 176.290 176.870 0.265 0.000 1.079 51 L CA 0.051 55.122 54.840 0.385 0.000 0.830 51 L CB -0.131 42.200 42.059 0.454 0.000 1.200 51 L HN 0.700 nan 8.230 nan 0.000 0.438 52 D N 3.387 123.868 120.400 0.136 0.000 2.686 52 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 52 D C 0.321 176.507 176.300 -0.190 0.000 1.260 52 D CA -0.613 53.425 54.000 0.064 0.000 0.910 52 D CB 1.808 42.677 40.800 0.116 0.000 1.323 52 D HN 0.114 nan 8.370 nan 0.000 0.561 53 L N 3.057 124.140 121.223 -0.233 0.000 2.362 53 L HA 0.043 4.383 4.340 -0.000 0.000 0.219 53 L C 1.907 178.659 176.870 -0.197 0.000 1.134 53 L CA 1.008 55.611 54.840 -0.394 0.000 0.807 53 L CB -0.512 41.361 42.059 -0.309 0.000 0.927 53 L HN 0.641 nan 8.230 nan 0.000 0.447 54 M N -1.473 118.096 119.600 -0.051 0.000 2.630 54 M HA -0.078 4.402 4.480 -0.000 0.000 0.254 54 M C 1.795 178.096 176.300 0.002 0.000 1.092 54 M CA 0.767 56.062 55.300 -0.008 0.000 1.087 54 M CB -0.878 31.757 32.600 0.059 0.000 1.453 54 M HN 0.344 nan 8.290 nan 0.000 0.509 55 Q N 0.019 119.825 119.800 0.009 0.000 2.436 55 Q HA 0.006 4.346 4.340 -0.000 0.000 0.209 55 Q C 0.830 176.868 176.000 0.064 0.000 0.965 55 Q CA 0.263 56.109 55.803 0.071 0.000 0.910 55 Q CB 0.075 28.915 28.738 0.171 0.000 0.980 55 Q HN 0.445 nan 8.270 nan 0.000 0.491 56 V N 0.572 120.492 119.914 0.010 0.000 2.583 56 V HA 0.287 4.407 4.120 -0.000 0.000 0.287 56 V C -2.544 173.524 176.094 -0.044 0.000 1.051 56 V CA -2.395 59.911 62.300 0.009 0.000 1.010 56 V CB 0.904 32.720 31.823 -0.012 0.000 0.988 56 V HN -0.049 nan 8.190 nan 0.000 0.478 57 P HA 0.123 nan 4.420 nan 0.000 0.266 57 P C 0.778 177.971 177.300 -0.178 0.000 1.195 57 P CA 0.471 63.503 63.100 -0.114 0.000 0.768 57 P CB 0.682 32.269 31.700 -0.188 0.000 0.838 58 S N 1.349 117.014 115.700 -0.059 0.000 2.515 58 S HA -0.155 4.315 4.470 -0.000 0.000 0.231 58 S C 1.366 175.953 174.600 -0.022 0.000 0.987 58 S CA 0.634 58.814 58.200 -0.034 0.000 0.936 58 S CB -1.036 62.179 63.200 0.024 0.000 0.766 58 S HN 0.625 nan 8.310 nan 0.000 0.528 59 H N 1.314 120.386 119.070 0.003 0.000 2.563 59 H HA 0.158 4.714 4.556 -0.000 0.000 0.264 59 H C 0.854 176.184 175.328 0.004 0.000 0.957 59 H CA 0.672 56.722 56.048 0.004 0.000 1.173 59 H CB -1.227 28.539 29.762 0.007 0.000 1.420 59 H HN 0.507 nan 8.280 nan 0.000 0.551 60 T N -1.413 112.894 114.554 -0.411 0.000 2.766 60 T HA 0.129 4.479 4.350 -0.000 0.000 0.295 60 T C 1.605 176.247 174.700 -0.097 0.000 1.024 60 T CA -0.420 61.541 62.100 -0.231 0.000 1.018 60 T CB 1.571 70.285 68.868 -0.257 0.000 1.002 60 T HN 0.263 nan 8.240 nan 0.000 0.532 61 L N 1.150 122.338 121.223 -0.057 0.000 2.012 61 L HA -0.077 4.263 4.340 -0.000 0.000 0.210 61 L C 2.489 179.321 176.870 -0.064 0.000 1.073 61 L CA 1.541 56.355 54.840 -0.043 0.000 0.748 61 L CB -0.550 41.488 42.059 -0.036 0.000 0.891 61 L HN 0.664 nan 8.230 nan 0.000 0.431 62 V N 0.096 119.961 119.914 -0.081 0.000 2.358 62 V HA -0.162 3.958 4.120 -0.000 0.000 0.246 62 V C 2.672 178.700 176.094 -0.109 0.000 1.047 62 V CA 1.724 63.966 62.300 -0.098 0.000 1.035 62 V CB -1.361 30.402 31.823 -0.099 0.000 0.658 62 V HN 0.651 nan 8.190 nan 0.000 0.452 63 G N 0.148 108.880 108.800 -0.113 0.000 2.418 63 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.217 63 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.217 63 G C 1.620 176.470 174.900 -0.084 0.000 1.158 63 G CA 0.973 46.006 45.100 -0.112 0.000 0.771 63 G HN 0.573 nan 8.290 nan 0.000 0.545 64 G N 0.704 109.464 108.800 -0.066 0.000 2.433 64 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.216 64 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.216 64 G C 1.662 176.540 174.900 -0.037 0.000 1.186 64 G CA 0.870 45.950 45.100 -0.033 0.000 0.779 64 G HN 0.308 nan 8.290 nan 0.000 0.543 65 L N -0.104 121.090 121.223 -0.048 0.000 2.109 65 L HA 0.190 4.530 4.340 -0.000 0.000 0.207 65 L C 2.587 179.417 176.870 -0.066 0.000 1.086 65 L CA 0.832 55.645 54.840 -0.044 0.000 0.760 65 L CB -0.758 41.275 42.059 -0.043 0.000 0.910 65 L HN 0.235 nan 8.230 nan 0.000 0.437 66 L N -0.379 120.780 121.223 -0.107 0.000 2.046 66 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 66 L C 2.537 179.344 176.870 -0.104 0.000 1.077 66 L CA 1.656 56.399 54.840 -0.162 0.000 0.747 66 L CB -0.449 41.460 42.059 -0.250 0.000 0.896 66 L HN 0.165 nan 8.230 nan 0.000 0.432 67 R N -0.502 119.956 120.500 -0.070 0.000 2.280 67 R HA 0.077 4.417 4.340 -0.000 0.000 0.207 67 R C 1.792 178.082 176.300 -0.016 0.000 1.043 67 R CA 0.663 56.744 56.100 -0.032 0.000 1.006 67 R CB -0.397 29.890 30.300 -0.021 0.000 0.885 67 R HN 0.459 nan 8.270 nan 0.000 0.467 68 A N 1.055 123.865 122.820 -0.017 0.000 2.261 68 A HA 0.021 4.341 4.320 -0.000 0.000 0.208 68 A C 0.515 178.102 177.584 0.004 0.000 1.223 68 A CA 0.215 52.249 52.037 -0.004 0.000 0.833 68 A CB -0.103 18.894 19.000 -0.004 0.000 0.830 68 A HN 0.259 nan 8.150 nan 0.000 0.483 69 S N -2.687 113.019 115.700 0.010 0.000 2.599 69 S HA 0.508 4.978 4.470 -0.000 0.000 0.294 69 S C 0.514 175.128 174.600 0.023 0.000 1.094 69 S CA 0.255 58.479 58.200 0.039 0.000 0.931 69 S CB 1.566 64.812 63.200 0.077 0.000 1.093 69 S HN 0.432 nan 8.310 nan 0.000 0.488 70 T N -0.234 114.297 114.554 -0.039 0.000 3.039 70 T HA 0.295 4.645 4.350 -0.000 0.000 0.250 70 T C -0.500 173.986 174.700 -0.356 0.000 1.052 70 T CA 0.425 62.385 62.100 -0.233 0.000 1.125 70 T CB -0.349 68.310 68.868 -0.348 0.000 0.908 70 T HN 0.609 nan 8.240 nan 0.000 0.473 71 Y N 1.429 121.875 120.300 0.242 0.000 2.429 71 Y HA 0.612 5.162 4.550 -0.000 0.000 0.342 71 Y C -0.465 175.666 175.900 0.384 0.000 1.004 71 Y CA -1.907 56.313 58.100 0.199 0.000 1.075 71 Y CB 1.306 39.807 38.460 0.068 0.000 1.214 71 Y HN 0.353 nan 8.280 nan 0.000 0.455 72 Y N 0.274 120.779 120.300 0.342 0.000 2.644 72 Y HA 0.813 5.363 4.550 -0.000 0.000 0.338 72 Y C -2.105 173.983 175.900 0.314 0.000 1.119 72 Y CA -2.460 55.829 58.100 0.316 0.000 1.060 72 Y CB 1.833 40.392 38.460 0.164 0.000 1.294 72 Y HN 0.490 nan 8.280 nan 0.000 0.472 73 F N 1.921 122.034 119.950 0.272 0.000 2.578 73 F HA 0.793 5.320 4.527 -0.000 0.000 0.311 73 F C -1.159 174.769 175.800 0.214 0.000 1.094 73 F CA -0.131 57.913 58.000 0.074 0.000 0.923 73 F CB 2.105 41.050 39.000 -0.090 0.000 1.230 73 F HN 1.006 nan 8.300 nan 0.000 0.450 74 S N 3.417 118.554 115.700 -0.938 0.000 2.587 74 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 74 S C -1.905 172.385 174.600 -0.516 0.000 1.154 74 S CA -1.113 56.730 58.200 -0.594 0.000 0.824 74 S CB 1.803 64.935 63.200 -0.113 0.000 1.118 74 S HN 0.563 nan 8.310 nan 0.000 0.462 75 D N -0.071 120.208 120.400 -0.201 0.000 2.478 75 D HA 0.719 5.359 4.640 -0.000 0.000 0.269 75 D C -0.680 175.589 176.300 -0.052 0.000 1.232 75 D CA -0.210 53.799 54.000 0.015 0.000 1.059 75 D CB 0.904 41.739 40.800 0.058 0.000 1.104 75 D HN 0.459 nan 8.370 nan 0.000 0.566 76 L N -0.262 120.924 121.223 -0.061 0.000 2.434 76 L HA 0.342 4.682 4.340 -0.000 0.000 0.260 76 L C -1.055 175.745 176.870 -0.117 0.000 0.983 76 L CA -0.381 54.360 54.840 -0.166 0.000 0.820 76 L CB 2.070 43.954 42.059 -0.292 0.000 1.361 76 L HN 0.251 nan 8.230 nan 0.000 0.410 77 E N 4.110 124.240 120.200 -0.117 0.000 2.256 77 E HA 0.673 5.023 4.350 -0.000 0.000 0.267 77 E C -1.277 175.366 176.600 0.071 0.000 0.892 77 E CA -0.780 55.593 56.400 -0.045 0.000 0.775 77 E CB 2.833 32.496 29.700 -0.061 0.000 1.207 77 E HN 0.608 nan 8.360 nan 0.000 0.420 78 I N -1.950 118.693 120.570 0.123 0.000 2.828 78 I HA 0.850 5.020 4.170 -0.000 0.000 0.302 78 I C -1.051 175.143 176.117 0.129 0.000 1.101 78 I CA -1.137 60.247 61.300 0.140 0.000 1.031 78 I CB 2.219 40.228 38.000 0.015 0.000 1.231 78 I HN 0.451 nan 8.210 nan 0.000 0.427 79 A N 4.693 127.518 122.820 0.008 0.000 2.343 79 A HA 0.835 5.155 4.320 -0.000 0.000 0.308 79 A C -1.021 176.490 177.584 -0.123 0.000 1.092 79 A CA -0.595 51.355 52.037 -0.145 0.000 0.751 79 A CB 1.657 20.368 19.000 -0.481 0.000 1.203 79 A HN 0.567 nan 8.150 nan 0.000 0.452 80 V N 2.566 122.454 119.914 -0.044 0.000 2.638 80 V HA 0.407 4.527 4.120 -0.000 0.000 0.306 80 V C -0.261 175.873 176.094 0.066 0.000 1.052 80 V CA -0.780 61.532 62.300 0.020 0.000 0.885 80 V CB 2.044 33.919 31.823 0.087 0.000 0.999 80 V HN 0.882 nan 8.190 nan 0.000 0.424 81 K N 3.745 124.158 120.400 0.021 0.000 2.213 81 K HA 0.682 5.002 4.320 -0.000 0.000 0.270 81 K C -0.865 175.779 176.600 0.073 0.000 1.002 81 K CA -0.524 55.748 56.287 -0.026 0.000 0.868 81 K CB 1.116 33.590 32.500 -0.044 0.000 1.093 81 K HN 1.036 nan 8.250 nan 0.000 0.454 82 H N -0.600 118.490 119.070 0.034 0.000 3.037 82 H HA 0.378 4.934 4.556 -0.000 0.000 0.355 82 H C -1.265 174.131 175.328 0.112 0.000 1.263 82 H CA -1.094 54.986 56.048 0.054 0.000 1.129 82 H CB 1.067 30.855 29.762 0.044 0.000 1.861 82 H HN 0.331 nan 8.280 nan 0.000 0.546 83 E N 0.597 120.910 120.200 0.190 0.000 2.242 83 E HA 0.473 4.823 4.350 -0.000 0.000 0.275 83 E C 0.354 177.041 176.600 0.145 0.000 1.002 83 E CA -0.070 56.372 56.400 0.069 0.000 0.841 83 E CB 1.583 31.281 29.700 -0.004 0.000 1.109 83 E HN 1.046 nan 8.360 nan 0.000 0.394 84 G N 2.667 111.488 108.800 0.035 0.000 2.642 84 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.231 84 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.231 84 G C -0.946 174.077 174.900 0.204 0.000 1.338 84 G CA -0.516 44.612 45.100 0.047 0.000 0.883 84 G HN 0.572 nan 8.290 nan 0.000 0.570 85 D N -0.428 119.982 120.400 0.016 0.000 2.268 85 D HA 0.588 5.228 4.640 -0.000 0.000 0.249 85 D C -0.097 176.126 176.300 -0.130 0.000 1.008 85 D CA -0.333 53.643 54.000 -0.041 0.000 0.939 85 D CB 2.061 42.696 40.800 -0.275 0.000 1.170 85 D HN 0.535 nan 8.370 nan 0.000 0.468 86 L N 0.672 121.771 121.223 -0.207 0.000 2.313 86 L HA 0.402 4.742 4.340 -0.000 0.000 0.283 86 L C -0.627 176.199 176.870 -0.074 0.000 1.013 86 L CA 0.032 54.691 54.840 -0.302 0.000 0.816 86 L CB 1.676 43.355 42.059 -0.633 0.000 1.236 86 L HN 0.187 nan 8.230 nan 0.000 0.419 87 T N 4.279 118.822 114.554 -0.019 0.000 2.823 87 T HA 0.364 4.714 4.350 -0.000 0.000 0.279 87 T C -1.399 173.383 174.700 0.137 0.000 0.998 87 T CA -0.061 62.077 62.100 0.062 0.000 0.994 87 T CB 0.794 69.678 68.868 0.026 0.000 0.960 87 T HN 0.637 nan 8.240 nan 0.000 0.448 88 W N 3.667 124.964 121.300 -0.005 0.000 2.627 88 W HA 0.733 5.393 4.660 -0.000 0.000 0.339 88 W C -1.736 174.793 176.519 0.017 0.000 1.058 88 W CA -0.658 56.694 57.345 0.010 0.000 1.223 88 W CB 0.926 30.401 29.460 0.025 0.000 1.389 88 W HN 0.465 nan 8.180 nan 0.000 0.541 89 V N 7.438 126.777 119.914 -0.958 0.000 2.789 89 V HA 0.502 4.622 4.120 -0.000 0.000 0.311 89 V C -1.788 173.386 176.094 -1.533 0.000 1.073 89 V CA -2.317 59.412 62.300 -0.953 0.000 0.921 89 V CB 2.570 34.136 31.823 -0.428 0.000 1.009 89 V HN 0.530 nan 8.190 nan 0.000 0.426 90 P HA 0.073 nan 4.420 nan 0.000 0.277 90 P C -0.600 176.492 177.300 -0.347 0.000 1.276 90 P CA -0.412 62.236 63.100 -0.752 0.000 0.788 90 P CB 0.483 31.968 31.700 -0.358 0.000 1.114 91 N N -0.207 118.393 118.700 -0.166 0.000 2.454 91 N HA 0.026 4.766 4.740 -0.000 0.000 0.260 91 N C 1.286 176.718 175.510 -0.131 0.000 1.218 91 N CA 1.688 54.659 53.050 -0.132 0.000 0.904 91 N CB -0.389 38.011 38.487 -0.145 0.000 1.065 91 N HN 0.758 nan 8.380 nan 0.000 0.462 92 G N 1.599 110.332 108.800 -0.111 0.000 2.213 92 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.236 92 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.236 92 G C 0.206 175.045 174.900 -0.102 0.000 0.991 92 G CA 0.325 45.368 45.100 -0.095 0.000 0.629 92 G HN 0.996 nan 8.290 nan 0.000 0.517 93 A N 1.181 123.920 122.820 -0.136 0.000 2.462 93 A HA 0.603 4.923 4.320 -0.000 0.000 0.243 93 A C -1.114 176.410 177.584 -0.099 0.000 1.076 93 A CA -0.242 51.717 52.037 -0.131 0.000 0.773 93 A CB -0.186 18.701 19.000 -0.188 0.000 1.010 93 A HN 0.257 nan 8.150 nan 0.000 0.493 94 P HA 0.009 nan 4.420 nan 0.000 0.264 94 P C 0.731 177.991 177.300 -0.066 0.000 1.183 94 P CA 0.122 63.186 63.100 -0.060 0.000 0.763 94 P CB 0.488 32.158 31.700 -0.050 0.000 0.807 95 E N 2.530 122.698 120.200 -0.054 0.000 2.171 95 E HA -0.269 4.081 4.350 -0.000 0.000 0.197 95 E C 1.315 177.888 176.600 -0.045 0.000 0.997 95 E CA 1.293 57.664 56.400 -0.049 0.000 0.810 95 E CB 0.030 29.709 29.700 -0.035 0.000 0.738 95 E HN 0.357 nan 8.360 nan 0.000 0.467 96 K N -0.455 119.921 120.400 -0.039 0.000 2.283 96 K HA -0.076 4.244 4.320 -0.000 0.000 0.202 96 K C 1.907 178.485 176.600 -0.038 0.000 1.048 96 K CA 0.665 56.932 56.287 -0.033 0.000 0.948 96 K CB -0.013 32.471 32.500 -0.027 0.000 0.742 96 K HN 0.126 nan 8.250 nan 0.000 0.458 97 A N 0.823 123.612 122.820 -0.051 0.000 2.076 97 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 97 A C 1.738 179.288 177.584 -0.057 0.000 1.160 97 A CA 1.009 53.011 52.037 -0.057 0.000 0.653 97 A CB -0.304 18.646 19.000 -0.084 0.000 0.801 97 A HN 0.159 nan 8.150 nan 0.000 0.455 98 L N 0.053 121.240 121.223 -0.059 0.000 2.450 98 L HA -0.080 4.260 4.340 -0.000 0.000 0.224 98 L C 0.605 177.457 176.870 -0.030 0.000 1.149 98 L CA 1.483 56.293 54.840 -0.051 0.000 0.816 98 L CB -0.737 41.293 42.059 -0.049 0.000 0.932 98 L HN 0.349 nan 8.230 nan 0.000 0.449 99 D N -1.050 119.335 120.400 -0.026 0.000 2.340 99 D HA 0.074 4.714 4.640 -0.000 0.000 0.217 99 D C -0.008 176.286 176.300 -0.009 0.000 1.081 99 D CA 0.124 54.113 54.000 -0.017 0.000 0.842 99 D CB 0.286 41.077 40.800 -0.016 0.000 0.934 99 D HN 0.262 nan 8.370 nan 0.000 0.511 100 N N 0.095 118.791 118.700 -0.007 0.000 2.446 100 N HA 0.091 4.831 4.740 -0.000 0.000 0.265 100 N C 0.815 176.337 175.510 0.021 0.000 0.975 100 N CA -0.161 52.893 53.050 0.006 0.000 0.928 100 N CB 1.856 40.343 38.487 -0.000 0.000 1.160 100 N HN -0.288 nan 8.380 nan 0.000 0.495 101 T N 0.551 115.128 114.554 0.038 0.000 2.996 101 T HA -0.083 4.267 4.350 -0.000 0.000 0.271 101 T C 1.440 176.192 174.700 0.086 0.000 1.126 101 T CA 1.385 63.528 62.100 0.073 0.000 1.103 101 T CB 0.065 68.984 68.868 0.085 0.000 0.870 101 T HN 0.473 nan 8.240 nan 0.000 0.528 102 T N 1.845 116.436 114.554 0.062 0.000 3.023 102 T HA 0.042 4.392 4.350 -0.000 0.000 0.266 102 T C 0.780 175.520 174.700 0.068 0.000 1.093 102 T CA 0.228 62.364 62.100 0.061 0.000 1.129 102 T CB -0.218 68.675 68.868 0.042 0.000 0.899 102 T HN 0.512 nan 8.240 nan 0.000 0.491 103 N N 2.212 120.945 118.700 0.056 0.000 2.441 103 N HA 0.138 4.878 4.740 -0.000 0.000 0.251 103 N C -2.811 172.778 175.510 0.132 0.000 1.242 103 N CA -1.151 51.940 53.050 0.068 0.000 0.898 103 N CB 0.238 38.731 38.487 0.010 0.000 1.100 103 N HN -0.008 nan 8.380 nan 0.000 0.443 104 P HA -0.080 nan 4.420 nan 0.000 0.247 104 P C -1.029 176.391 177.300 0.201 0.000 1.141 104 P CA 0.742 63.983 63.100 0.234 0.000 0.858 104 P CB 0.011 31.931 31.700 0.368 0.000 0.804 105 T N 3.030 117.686 114.554 0.170 0.000 2.779 105 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 105 T C 0.004 174.834 174.700 0.216 0.000 0.987 105 T CA -0.427 61.773 62.100 0.167 0.000 0.966 105 T CB 1.312 70.282 68.868 0.170 0.000 0.933 105 T HN 0.172 nan 8.240 nan 0.000 0.442 106 A N 3.406 126.329 122.820 0.172 0.000 2.249 106 A HA 0.628 4.948 4.320 -0.000 0.000 0.314 106 A C -0.827 176.928 177.584 0.285 0.000 1.290 106 A CA -0.561 51.602 52.037 0.211 0.000 0.893 106 A CB 0.040 19.119 19.000 0.132 0.000 1.165 106 A HN 0.752 nan 8.150 nan 0.000 0.530 107 Y N 1.311 121.669 120.300 0.096 0.000 2.425 107 Y HA 0.122 4.672 4.550 -0.000 0.000 0.331 107 Y C 1.225 177.221 175.900 0.160 0.000 1.157 107 Y CA 0.274 58.451 58.100 0.127 0.000 1.372 107 Y CB 0.069 38.583 38.460 0.089 0.000 1.253 107 Y HN 0.820 nan 8.280 nan 0.000 0.536 108 H N 3.604 122.776 119.070 0.169 0.000 3.173 108 H HA 0.041 4.597 4.556 -0.000 0.000 0.311 108 H C -0.358 175.004 175.328 0.055 0.000 0.972 108 H CA 0.830 56.931 56.048 0.089 0.000 1.384 108 H CB 0.320 30.093 29.762 0.017 0.000 1.349 108 H HN 0.579 nan 8.280 nan 0.000 0.582 109 K N 4.045 124.137 120.400 -0.514 0.000 2.615 109 K HA 0.528 4.848 4.320 -0.000 0.000 0.249 109 K C -1.195 175.167 176.600 -0.397 0.000 0.977 109 K CA -0.538 55.588 56.287 -0.268 0.000 0.833 109 K CB 1.064 33.501 32.500 -0.104 0.000 1.208 109 K HN 0.735 nan 8.250 nan 0.000 0.443 110 A N 4.193 126.853 122.820 -0.267 0.000 2.483 110 A HA 0.236 4.556 4.320 -0.000 0.000 0.238 110 A C -1.416 176.082 177.584 -0.142 0.000 1.070 110 A CA -0.623 51.302 52.037 -0.186 0.000 0.770 110 A CB -0.107 18.868 19.000 -0.041 0.000 1.008 110 A HN 0.783 nan 8.150 nan 0.000 0.497 111 P HA 0.269 nan 4.420 nan 0.000 0.264 111 P C -0.516 176.678 177.300 -0.177 0.000 1.259 111 P CA 0.309 63.332 63.100 -0.129 0.000 0.841 111 P CB -0.193 31.455 31.700 -0.086 0.000 1.232 112 L N -4.862 116.243 121.223 -0.196 0.000 2.999 112 L HA 0.684 5.024 4.340 -0.000 0.000 0.274 112 L C -1.202 175.589 176.870 -0.131 0.000 1.044 112 L CA -0.754 53.978 54.840 -0.181 0.000 0.943 112 L CB 0.746 42.721 42.059 -0.139 0.000 1.522 112 L HN -0.461 nan 8.230 nan 0.000 0.400 113 T N 0.625 115.159 114.554 -0.035 0.000 2.792 113 T HA 0.591 4.941 4.350 -0.000 0.000 0.280 113 T C -0.749 173.953 174.700 0.003 0.000 0.990 113 T CA -0.477 61.640 62.100 0.029 0.000 0.960 113 T CB 1.414 70.395 68.868 0.188 0.000 0.939 113 T HN 0.602 nan 8.240 nan 0.000 0.439 114 R N 2.973 123.471 120.500 -0.004 0.000 2.445 114 R HA 0.610 4.950 4.340 -0.000 0.000 0.308 114 R C -1.684 174.629 176.300 0.022 0.000 0.961 114 R CA -0.781 55.325 56.100 0.011 0.000 0.862 114 R CB 0.917 31.227 30.300 0.017 0.000 1.144 114 R HN 0.325 nan 8.270 nan 0.000 0.447 115 L N 2.261 123.494 121.223 0.017 0.000 2.386 115 L HA 0.539 4.879 4.340 -0.000 0.000 0.271 115 L C -0.679 176.160 176.870 -0.052 0.000 0.993 115 L CA -0.572 54.249 54.840 -0.032 0.000 0.819 115 L CB 1.894 43.908 42.059 -0.074 0.000 1.294 115 L HN 0.733 nan 8.230 nan 0.000 0.414 116 A N 5.020 127.796 122.820 -0.073 0.000 2.260 116 A HA 0.781 5.101 4.320 -0.000 0.000 0.308 116 A C -0.894 176.593 177.584 -0.162 0.000 1.254 116 A CA -0.314 51.673 52.037 -0.083 0.000 0.874 116 A CB 0.137 19.106 19.000 -0.052 0.000 1.153 116 A HN 0.633 nan 8.150 nan 0.000 0.527 117 L N 4.319 125.427 121.223 -0.191 0.000 2.346 117 L HA 0.539 4.879 4.340 -0.000 0.000 0.274 117 L C -2.124 174.690 176.870 -0.093 0.000 1.007 117 L CA -2.147 52.512 54.840 -0.301 0.000 0.818 117 L CB 2.558 44.336 42.059 -0.467 0.000 1.284 117 L HN 0.519 nan 8.230 nan 0.000 0.424 118 P HA 0.047 nan 4.420 nan 0.000 0.276 118 P C -1.090 176.368 177.300 0.264 0.000 1.244 118 P CA -0.400 62.785 63.100 0.141 0.000 0.801 118 P CB 0.590 32.378 31.700 0.147 0.000 1.006 119 Y N 0.752 121.149 120.300 0.161 0.000 2.712 119 Y HA 0.071 4.621 4.550 -0.000 0.000 0.333 119 Y C 1.182 177.125 175.900 0.072 0.000 1.225 119 Y CA 1.366 59.510 58.100 0.074 0.000 1.499 119 Y CB 0.390 38.890 38.460 0.067 0.000 1.288 119 Y HN 0.337 nan 8.280 nan 0.000 0.575 120 T N 5.320 119.640 114.554 -0.391 0.000 3.192 120 T HA 0.432 4.782 4.350 -0.000 0.000 0.295 120 T C -0.053 174.430 174.700 -0.361 0.000 0.947 120 T CA 0.199 62.196 62.100 -0.171 0.000 0.916 120 T CB -0.497 68.408 68.868 0.061 0.000 1.169 120 T HN 0.802 nan 8.240 nan 0.000 0.540 121 A N 2.227 124.574 122.820 -0.788 0.000 2.313 121 A HA 0.597 4.917 4.320 -0.000 0.000 0.261 121 A C -1.296 176.127 177.584 -0.269 0.000 1.090 121 A CA -1.010 50.721 52.037 -0.510 0.000 0.807 121 A CB 0.364 19.022 19.000 -0.570 0.000 1.055 121 A HN 0.210 nan 8.150 nan 0.000 0.492 122 P HA 0.073 nan 4.420 nan 0.000 0.255 122 P C -0.264 176.882 177.300 -0.256 0.000 1.248 122 P CA 0.587 63.524 63.100 -0.273 0.000 0.807 122 P CB 0.050 31.559 31.700 -0.318 0.000 1.150 123 H N 0.523 119.616 119.070 0.038 0.000 2.502 123 H HA 0.219 4.775 4.556 -0.000 0.000 0.338 123 H C 1.693 177.066 175.328 0.074 0.000 1.155 123 H CA -0.447 55.621 56.048 0.033 0.000 1.237 123 H CB 1.856 31.603 29.762 -0.025 0.000 1.534 123 H HN 0.030 nan 8.280 nan 0.000 0.523 124 R N 0.817 121.384 120.500 0.113 0.000 2.189 124 R HA 0.094 4.434 4.340 -0.000 0.000 0.218 124 R C -0.063 176.200 176.300 -0.061 0.000 1.074 124 R CA 0.520 56.614 56.100 -0.009 0.000 0.991 124 R CB 0.071 30.317 30.300 -0.090 0.000 0.883 124 R HN 0.211 nan 8.270 nan 0.000 0.457 125 V N 0.704 120.598 119.914 -0.033 0.000 3.216 125 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 125 V C -1.015 174.972 176.094 -0.178 0.000 1.286 125 V CA -0.997 61.254 62.300 -0.082 0.000 1.048 125 V CB 2.779 34.477 31.823 -0.208 0.000 1.081 125 V HN 0.090 nan 8.190 nan 0.000 0.442 126 L N 2.174 123.151 121.223 -0.411 0.000 2.347 126 L HA 0.992 5.332 4.340 -0.000 0.000 0.268 126 L C -0.050 176.473 176.870 -0.579 0.000 1.019 126 L CA -0.645 53.720 54.840 -0.792 0.000 0.806 126 L CB 1.838 43.353 42.059 -0.908 0.000 1.339 126 L HN 0.772 nan 8.230 nan 0.000 0.463 127 A N -0.946 121.621 122.820 -0.421 0.000 2.454 127 A HA 0.551 4.871 4.320 -0.000 0.000 0.302 127 A C 0.203 177.973 177.584 0.310 0.000 1.079 127 A CA -0.060 52.035 52.037 0.097 0.000 0.731 127 A CB 1.454 20.623 19.000 0.281 0.000 1.299 127 A HN 0.790 nan 8.150 nan 0.000 0.413 128 T N -1.670 113.056 114.554 0.286 0.000 3.081 128 T HA 0.307 4.657 4.350 -0.000 0.000 0.255 128 T C 0.340 175.151 174.700 0.186 0.000 1.113 128 T CA 0.808 63.053 62.100 0.241 0.000 1.082 128 T CB -0.122 68.821 68.868 0.126 0.000 0.939 128 T HN 1.166 nan 8.240 nan 0.000 0.506 129 V N 0.467 120.488 119.914 0.179 0.000 2.932 129 V HA 0.655 4.775 4.120 -0.000 0.000 0.307 129 V C -2.287 173.960 176.094 0.255 0.000 1.147 129 V CA -1.349 61.046 62.300 0.158 0.000 0.951 129 V CB 2.484 34.345 31.823 0.063 0.000 1.031 129 V HN 0.427 nan 8.190 nan 0.000 0.426 130 Y N 5.371 125.720 120.300 0.082 0.000 2.332 130 Y HA 0.515 5.065 4.550 -0.000 0.000 0.325 130 Y C -0.235 175.689 175.900 0.039 0.000 1.054 130 Y CA -0.719 57.436 58.100 0.090 0.000 1.119 130 Y CB 1.632 40.135 38.460 0.071 0.000 1.168 130 Y HN 0.704 nan 8.280 nan 0.000 0.439 131 N N 3.890 122.411 118.700 -0.299 0.000 3.124 131 N HA 0.261 5.001 4.740 -0.000 0.000 0.284 131 N C 0.424 175.765 175.510 -0.282 0.000 1.209 131 N CA 0.647 53.574 53.050 -0.206 0.000 1.149 131 N CB 0.426 38.831 38.487 -0.138 0.000 1.434 131 N HN 0.965 nan 8.380 nan 0.000 0.529 132 G N 0.817 109.508 108.800 -0.181 0.000 2.728 132 G HA2 0.024 3.984 3.960 -0.000 0.000 0.223 132 G HA3 0.024 3.984 3.960 -0.000 0.000 0.223 132 G C -0.065 174.842 174.900 0.013 0.000 1.379 132 G CA -0.243 44.830 45.100 -0.044 0.000 0.870 132 G HN 0.441 nan 8.290 nan 0.000 0.591 133 E N 0.480 120.710 120.200 0.050 0.000 2.003 133 E HA 0.450 4.800 4.350 -0.000 0.000 0.279 133 E C -0.718 175.891 176.600 0.015 0.000 1.132 133 E CA -0.300 56.116 56.400 0.026 0.000 0.888 133 E CB 0.848 30.565 29.700 0.028 0.000 1.056 133 E HN 0.308 nan 8.360 nan 0.000 0.399 158 T N 1.341 115.907 114.554 0.020 0.000 2.899 158 T HA 0.655 5.005 4.350 -0.000 0.000 0.295 158 T C -0.663 174.026 174.700 -0.019 0.000 1.033 158 T CA 0.123 62.222 62.100 -0.001 0.000 1.084 158 T CB 0.873 69.733 68.868 -0.012 0.000 0.979 158 T HN 0.478 nan 8.240 nan 0.000 0.532 159 L N 2.927 124.099 121.223 -0.085 0.000 2.370 159 L HA 0.546 4.886 4.340 -0.000 0.000 0.266 159 L C -2.359 174.242 176.870 -0.447 0.000 1.002 159 L CA -2.503 52.203 54.840 -0.222 0.000 0.818 159 L CB 1.395 43.408 42.059 -0.078 0.000 1.325 159 L HN 0.402 nan 8.230 nan 0.000 0.418 160 P HA 0.084 nan 4.420 nan 0.000 0.266 160 P C 0.587 177.609 177.300 -0.465 0.000 1.193 160 P CA 0.163 62.799 63.100 -0.773 0.000 0.770 160 P CB 0.376 31.343 31.700 -1.223 0.000 0.836 161 T N -2.476 111.944 114.554 -0.223 0.000 3.035 161 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 161 T C 1.347 176.036 174.700 -0.018 0.000 1.109 161 T CA 1.157 63.201 62.100 -0.092 0.000 1.119 161 T CB -0.843 67.989 68.868 -0.060 0.000 0.900 161 T HN 0.388 nan 8.240 nan 0.000 0.503 162 S N 0.389 116.106 115.700 0.029 0.000 2.607 162 S HA 0.188 4.658 4.470 -0.000 0.000 0.224 162 S C 0.133 174.933 174.600 0.334 0.000 0.969 162 S CA -0.495 57.797 58.200 0.154 0.000 0.927 162 S CB -0.736 62.596 63.200 0.220 0.000 0.772 162 S HN 0.360 nan 8.310 nan 0.000 0.533 163 F N 4.515 124.454 119.950 -0.018 0.000 2.567 163 F HA 0.458 4.985 4.527 -0.000 0.000 0.352 163 F C 0.557 176.349 175.800 -0.013 0.000 1.229 163 F CA -1.771 56.214 58.000 -0.026 0.000 1.228 163 F CB -1.278 37.697 39.000 -0.041 0.000 1.568 163 F HN 0.449 nan 8.300 nan 0.000 0.634 164 N N -0.974 117.768 118.700 0.070 0.000 2.927 164 N HA 0.245 4.985 4.740 -0.000 0.000 0.248 164 N C -1.215 174.256 175.510 -0.065 0.000 1.443 164 N CA -0.795 52.311 53.050 0.093 0.000 0.870 164 N CB 0.649 39.202 38.487 0.110 0.000 1.444 164 N HN -0.012 nan 8.380 nan 0.000 0.519 165 Y N 0.114 120.451 120.300 0.063 0.000 2.683 165 Y HA 0.568 5.118 4.550 -0.000 0.000 0.297 165 Y C 1.364 177.430 175.900 0.277 0.000 1.147 165 Y CA 0.596 58.766 58.100 0.117 0.000 1.274 165 Y CB 0.077 38.618 38.460 0.136 0.000 1.143 165 Y HN 1.072 nan 8.280 nan 0.000 0.527 166 G N 0.473 109.405 108.800 0.219 0.000 2.482 166 G HA2 0.251 4.211 3.960 -0.000 0.000 0.214 166 G HA3 0.251 4.211 3.960 -0.000 0.000 0.214 166 G C -0.918 174.031 174.900 0.082 0.000 1.271 166 G CA -0.475 44.661 45.100 0.060 0.000 0.944 166 G HN 0.721 nan 8.290 nan 0.000 0.568 167 A N -0.991 121.802 122.820 -0.047 0.000 2.612 167 A HA 0.932 5.252 4.320 -0.000 0.000 0.293 167 A C -0.374 177.255 177.584 0.075 0.000 1.075 167 A CA 0.153 52.220 52.037 0.050 0.000 0.680 167 A CB 1.151 20.141 19.000 -0.018 0.000 1.279 167 A HN 2.343 nan 8.150 nan 0.000 0.411 168 I N -1.824 118.818 120.570 0.119 0.000 3.002 168 I HA 0.904 5.074 4.170 -0.000 0.000 0.310 168 I C -0.770 175.367 176.117 0.035 0.000 1.087 168 I CA -0.936 60.429 61.300 0.109 0.000 1.017 168 I CB 2.354 40.432 38.000 0.130 0.000 1.226 168 I HN 0.698 nan 8.210 nan 0.000 0.443 169 K N 2.623 123.026 120.400 0.004 0.000 2.542 169 K HA 0.850 5.170 4.320 -0.000 0.000 0.259 169 K C -1.871 174.701 176.600 -0.048 0.000 0.932 169 K CA -0.467 55.810 56.287 -0.016 0.000 0.820 169 K CB 2.535 35.025 32.500 -0.017 0.000 1.345 169 K HN 1.051 nan 8.250 nan 0.000 0.432 170 A N 1.270 124.067 122.820 -0.039 0.000 2.588 170 A HA 0.443 4.763 4.320 -0.000 0.000 0.290 170 A C 0.462 178.044 177.584 -0.003 0.000 1.136 170 A CA -0.511 51.500 52.037 -0.043 0.000 0.681 170 A CB 1.075 20.033 19.000 -0.070 0.000 1.282 170 A HN 0.663 nan 8.150 nan 0.000 0.421 171 T N -0.096 114.464 114.554 0.010 0.000 2.684 171 T HA -0.019 4.331 4.350 -0.000 0.000 0.267 171 T C 0.936 175.646 174.700 0.017 0.000 1.036 171 T CA 2.005 64.109 62.100 0.006 0.000 1.148 171 T CB -0.180 68.687 68.868 -0.001 0.000 0.863 171 T HN 0.602 nan 8.240 nan 0.000 0.436 172 R N 0.318 120.842 120.500 0.040 0.000 2.564 172 R HA 0.532 4.872 4.340 -0.000 0.000 0.284 172 R C -1.858 174.483 176.300 0.068 0.000 1.031 172 R CA -0.546 55.576 56.100 0.037 0.000 0.904 172 R CB 2.071 32.385 30.300 0.025 0.000 1.199 172 R HN 0.103 nan 8.270 nan 0.000 0.443 173 V N 3.390 123.335 119.914 0.052 0.000 2.448 173 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 173 V C -0.231 175.884 176.094 0.035 0.000 1.025 173 V CA 0.025 62.364 62.300 0.066 0.000 0.859 173 V CB 1.848 33.698 31.823 0.046 0.000 0.988 173 V HN 0.941 nan 8.190 nan 0.000 0.431 174 T N 4.621 119.194 114.554 0.032 0.000 3.033 174 T HA 0.311 4.661 4.350 -0.000 0.000 0.248 174 T C 0.341 175.036 174.700 -0.008 0.000 1.040 174 T CA 0.710 62.815 62.100 0.009 0.000 1.133 174 T CB -0.011 68.862 68.868 0.007 0.000 0.895 174 T HN 0.801 nan 8.240 nan 0.000 0.465 175 E N 0.489 120.678 120.200 -0.018 0.000 2.308 175 E HA 0.506 4.856 4.350 -0.000 0.000 0.275 175 E C -2.020 174.539 176.600 -0.068 0.000 0.890 175 E CA -0.666 55.706 56.400 -0.047 0.000 0.754 175 E CB 2.642 32.304 29.700 -0.063 0.000 1.207 175 E HN -0.022 nan 8.360 nan 0.000 0.426 176 L N 4.428 125.589 121.223 -0.104 0.000 2.439 176 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 176 L C -2.035 174.700 176.870 -0.225 0.000 0.972 176 L CA -0.356 54.378 54.840 -0.177 0.000 0.836 176 L CB 1.171 43.111 42.059 -0.199 0.000 1.255 176 L HN 0.467 nan 8.230 nan 0.000 0.404 177 L N 4.910 126.007 121.223 -0.210 0.000 2.346 177 L HA 0.546 4.886 4.340 -0.000 0.000 0.274 177 L C -1.182 175.692 176.870 0.006 0.000 1.007 177 L CA -0.825 53.962 54.840 -0.088 0.000 0.818 177 L CB 1.723 43.742 42.059 -0.067 0.000 1.284 177 L HN 0.476 nan 8.230 nan 0.000 0.424 178 Y N 1.344 121.738 120.300 0.156 0.000 2.420 178 Y HA 0.645 5.195 4.550 -0.000 0.000 0.334 178 Y C 0.038 175.924 175.900 -0.025 0.000 1.094 178 Y CA -0.761 57.370 58.100 0.052 0.000 1.126 178 Y CB 1.911 40.339 38.460 -0.054 0.000 1.217 178 Y HN 0.500 nan 8.280 nan 0.000 0.462 179 R N 2.593 123.037 120.500 -0.094 0.000 2.515 179 R HA 0.535 4.875 4.340 -0.000 0.000 0.291 179 R C -1.948 174.175 176.300 -0.294 0.000 1.046 179 R CA -0.486 55.375 56.100 -0.399 0.000 0.914 179 R CB 0.850 30.469 30.300 -1.136 0.000 1.191 179 R HN 0.756 nan 8.270 nan 0.000 0.435 180 M N 4.223 123.674 119.600 -0.249 0.000 2.200 180 M HA 0.313 4.793 4.480 -0.000 0.000 0.355 180 M C -0.316 175.878 176.300 -0.176 0.000 1.283 180 M CA 0.005 55.180 55.300 -0.209 0.000 1.124 180 M CB 1.020 33.512 32.600 -0.179 0.000 1.625 180 M HN 0.346 nan 8.290 nan 0.000 0.463 181 K N 2.943 123.264 120.400 -0.133 0.000 2.270 181 K HA 0.465 4.785 4.320 -0.000 0.000 0.255 181 K C -0.129 176.458 176.600 -0.022 0.000 0.936 181 K CA -0.649 55.587 56.287 -0.084 0.000 0.809 181 K CB 1.773 34.230 32.500 -0.073 0.000 1.131 181 K HN 0.577 nan 8.250 nan 0.000 0.427 182 R N -0.335 120.175 120.500 0.017 0.000 3.651 182 R HA -0.199 4.141 4.340 -0.000 0.000 0.292 182 R C -0.147 176.224 176.300 0.117 0.000 1.161 182 R CA 0.815 56.966 56.100 0.086 0.000 0.787 182 R CB -1.998 28.397 30.300 0.158 0.000 1.249 182 R HN 0.757 nan 8.270 nan 0.000 0.476 183 A N 1.207 124.064 122.820 0.062 0.000 2.462 183 A HA 0.316 4.636 4.320 -0.000 0.000 0.243 183 A C 0.339 177.994 177.584 0.117 0.000 1.076 183 A CA 0.176 52.263 52.037 0.083 0.000 0.773 183 A CB 0.315 19.327 19.000 0.021 0.000 1.010 183 A HN 0.337 nan 8.150 nan 0.000 0.493 184 E N 0.398 120.708 120.200 0.184 0.000 2.266 184 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 184 E C -0.828 175.809 176.600 0.062 0.000 0.879 184 E CA -0.740 55.712 56.400 0.086 0.000 0.762 184 E CB 2.192 32.001 29.700 0.182 0.000 1.199 184 E HN 0.733 nan 8.360 nan 0.000 0.422 185 T N -0.714 113.728 114.554 -0.187 0.000 2.876 185 T HA 0.632 4.982 4.350 -0.000 0.000 0.289 185 T C -1.079 173.401 174.700 -0.366 0.000 1.014 185 T CA -0.759 61.293 62.100 -0.079 0.000 0.986 185 T CB 0.691 69.547 68.868 -0.019 0.000 1.021 185 T HN 0.326 nan 8.240 nan 0.000 0.458 186 Y N -0.611 119.789 120.300 0.166 0.000 2.492 186 Y HA 0.521 5.071 4.550 -0.000 0.000 0.346 186 Y C 0.212 176.198 175.900 0.144 0.000 0.997 186 Y CA -1.470 56.730 58.100 0.166 0.000 1.025 186 Y CB 1.397 40.001 38.460 0.239 0.000 1.263 186 Y HN 1.181 nan 8.280 nan 0.000 0.454 187 C N 3.095 122.540 119.300 0.243 0.000 2.446 187 C HA -0.112 4.348 4.460 -0.000 0.000 0.260 187 C C -2.260 172.774 174.990 0.073 0.000 0.988 187 C CA -1.696 57.411 59.018 0.148 0.000 2.824 187 C CB -2.181 25.655 27.740 0.161 0.000 1.663 187 C HN 0.435 nan 8.230 nan 0.000 0.369 188 P HA 0.393 nan 4.420 nan 0.000 0.270 188 P C 0.094 177.405 177.300 0.020 0.000 1.223 188 P CA 0.650 63.768 63.100 0.030 0.000 0.785 188 P CB 0.660 32.375 31.700 0.025 0.000 0.923 189 R N 0.976 121.483 120.500 0.011 0.000 2.836 189 R HA 0.514 4.854 4.340 -0.000 0.000 0.269 189 R C -2.488 173.817 176.300 0.008 0.000 1.010 189 R CA -2.125 53.979 56.100 0.006 0.000 0.930 189 R CB 0.442 30.741 30.300 -0.002 0.000 1.218 189 R HN 0.288 nan 8.270 nan 0.000 0.473 190 P HA -0.049 nan 4.420 nan 0.000 0.263 190 P C -1.011 176.295 177.300 0.010 0.000 1.175 190 P CA 0.350 63.456 63.100 0.010 0.000 0.761 190 P CB 0.483 32.188 31.700 0.008 0.000 0.794 191 L N 3.986 125.216 121.223 0.012 0.000 2.342 191 L HA 0.345 4.685 4.340 -0.000 0.000 0.276 191 L C -1.149 175.731 176.870 0.017 0.000 0.997 191 L CA -0.967 53.880 54.840 0.012 0.000 0.838 191 L CB 1.119 43.186 42.059 0.013 0.000 1.224 191 L HN 0.164 nan 8.230 nan 0.000 0.416 192 L N 3.780 125.014 121.223 0.018 0.000 2.295 192 L HA 0.610 4.949 4.340 -0.000 0.000 0.285 192 L C 0.503 177.386 176.870 0.022 0.000 1.035 192 L CA -0.083 54.770 54.840 0.021 0.000 0.806 192 L CB 1.480 43.551 42.059 0.019 0.000 1.214 192 L HN 0.624 nan 8.230 nan 0.000 0.426 193 A N 4.196 127.029 122.820 0.021 0.000 2.272 193 A HA 0.499 4.819 4.320 -0.000 0.000 0.275 193 A C 0.251 177.828 177.584 -0.012 0.000 1.096 193 A CA -0.648 51.394 52.037 0.009 0.000 0.822 193 A CB 0.136 19.141 19.000 0.010 0.000 1.088 193 A HN 0.556 nan 8.150 nan 0.000 0.495 194 I N 1.818 122.347 120.570 -0.070 0.000 2.989 194 I HA -0.139 4.031 4.170 -0.000 0.000 0.311 194 I C 1.012 177.066 176.117 -0.105 0.000 1.221 194 I CA 1.153 62.363 61.300 -0.149 0.000 1.449 194 I CB -0.540 37.197 38.000 -0.439 0.000 1.325 194 I HN 0.672 nan 8.210 nan 0.000 0.557 195 H N 8.361 127.358 119.070 -0.121 0.000 2.846 195 H HA 0.278 4.834 4.556 -0.000 0.000 0.278 195 H C -2.155 173.121 175.328 -0.086 0.000 1.117 195 H CA -1.586 54.414 56.048 -0.080 0.000 1.406 195 H CB 0.777 30.510 29.762 -0.047 0.000 1.445 195 H HN 0.327 nan 8.280 nan 0.000 0.469 196 P HA 0.001 nan 4.420 nan 0.000 0.271 196 P C 0.765 177.876 177.300 -0.315 0.000 1.218 196 P CA -0.336 62.603 63.100 -0.268 0.000 0.780 196 P CB 1.129 32.759 31.700 -0.118 0.000 0.901 197 T N -0.182 114.308 114.554 -0.107 0.000 2.939 197 T HA 0.009 4.359 4.350 -0.000 0.000 0.254 197 T C 0.538 175.216 174.700 -0.036 0.000 1.041 197 T CA 0.832 62.905 62.100 -0.045 0.000 1.142 197 T CB -0.127 68.746 68.868 0.008 0.000 0.874 197 T HN 0.500 nan 8.240 nan 0.000 0.452 198 E N 0.171 120.358 120.200 -0.021 0.000 2.602 198 E HA 0.614 4.964 4.350 -0.000 0.000 0.255 198 E C 1.481 178.064 176.600 -0.028 0.000 1.268 198 E CA -0.069 56.323 56.400 -0.014 0.000 1.007 198 E CB 0.387 30.086 29.700 -0.001 0.000 1.208 198 E HN 0.166 nan 8.360 nan 0.000 0.584 199 A N 0.396 123.206 122.820 -0.016 0.000 2.076 199 A HA -0.130 4.190 4.320 -0.000 0.000 0.220 199 A C 0.769 178.346 177.584 -0.012 0.000 1.160 199 A CA 1.331 53.359 52.037 -0.015 0.000 0.653 199 A CB -0.207 18.789 19.000 -0.007 0.000 0.801 199 A HN 0.355 nan 8.150 nan 0.000 0.455 200 R N -1.780 118.718 120.500 -0.002 0.000 2.604 200 R HA 0.282 4.622 4.340 -0.000 0.000 0.281 200 R C -1.486 174.843 176.300 0.049 0.000 1.020 200 R CA -0.774 55.336 56.100 0.015 0.000 0.899 200 R CB 1.156 31.458 30.300 0.003 0.000 1.205 200 R HN 0.424 nan 8.270 nan 0.000 0.450 201 H N 3.142 122.185 119.070 -0.044 0.000 3.015 201 H HA 0.165 4.721 4.556 -0.000 0.000 0.268 201 H C -0.751 174.564 175.328 -0.021 0.000 1.113 201 H CA 0.450 56.476 56.048 -0.037 0.000 1.479 201 H CB 0.348 30.088 29.762 -0.037 0.000 1.493 201 H HN 0.179 nan 8.280 nan 0.000 0.486 202 K N 4.652 124.889 120.400 -0.272 0.000 2.138 202 K HA 0.360 4.680 4.320 -0.000 0.000 0.263 202 K C -0.442 175.963 176.600 -0.325 0.000 0.965 202 K CA -0.732 55.413 56.287 -0.237 0.000 0.868 202 K CB 1.659 34.093 32.500 -0.109 0.000 1.083 202 K HN 0.686 nan 8.250 nan 0.000 0.443 203 Q N 1.045 120.706 119.800 -0.232 0.000 2.456 203 Q HA 0.226 4.566 4.340 -0.000 0.000 0.284 203 Q C -1.474 174.471 176.000 -0.092 0.000 1.061 203 Q CA -1.019 54.680 55.803 -0.175 0.000 0.799 203 Q CB 2.618 31.250 28.738 -0.176 0.000 1.445 203 Q HN 0.343 nan 8.270 nan 0.000 0.411 204 K N 1.730 122.094 120.400 -0.059 0.000 2.312 204 K HA 0.369 4.689 4.320 -0.000 0.000 0.287 204 K C -1.161 175.421 176.600 -0.030 0.000 1.062 204 K CA 0.060 56.325 56.287 -0.037 0.000 0.934 204 K CB 0.307 32.792 32.500 -0.025 0.000 1.027 204 K HN 0.439 nan 8.250 nan 0.000 0.478 205 I N 4.479 125.034 120.570 -0.026 0.000 2.437 205 I HA 0.138 4.307 4.170 -0.000 0.000 0.298 205 I C -0.080 176.031 176.117 -0.010 0.000 0.984 205 I CA -1.386 59.904 61.300 -0.017 0.000 1.214 205 I CB 1.936 39.925 38.000 -0.018 0.000 1.365 205 I HN 0.381 nan 8.210 nan 0.000 0.469 206 V N 5.833 125.744 119.914 -0.005 0.000 2.539 206 V HA 0.118 4.238 4.120 -0.000 0.000 0.300 206 V C 0.478 176.571 176.094 -0.002 0.000 1.019 206 V CA 0.592 62.891 62.300 -0.002 0.000 1.160 206 V CB 0.232 32.056 31.823 0.001 0.000 0.901 206 V HN 0.833 nan 8.190 nan 0.000 0.481 207 A N 7.274 130.092 122.820 -0.002 0.000 2.486 207 A HA 0.888 5.208 4.320 -0.000 0.000 0.300 207 A C -1.597 175.987 177.584 -0.001 0.000 1.048 207 A CA -1.153 50.882 52.037 -0.002 0.000 0.696 207 A CB 0.930 19.927 19.000 -0.004 0.000 1.278 207 A HN 0.805 nan 8.150 nan 0.000 0.405 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 208 P CB 0.000 31.700 31.700 0.000 0.000 0.726