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 2cw2_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVTGPFQCPP LPYVKNALEP HMSAETLTYH HDKHHQTYVD TLNSIAAENS DATA SEQUENCE TIXASKTLEQ IIKTETGKPF NQAAQVYNHT FFFNNLAPNG GGEPTGKIAE DATA SEQUENCE LITRDFGSFE KFKEDFSAAA VGHFGSGWVW LIADDGKLKI VQGHDAGNPI DATA SEQUENCE RESKTPLMNI DVWEHAYYID YRNARAQYVK NYWNLVNWDF VNDNVAKAGI 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.592 174.600 -0.013 0.000 1.055 2 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 2 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 3 V N 4.658 124.565 119.914 -0.012 0.000 2.270 3 V HA 0.580 4.711 4.120 0.019 0.000 0.263 3 V C 0.276 176.363 176.094 -0.011 0.000 1.066 3 V CA 0.562 62.854 62.300 -0.013 0.000 0.857 3 V CB 0.343 32.157 31.823 -0.014 0.000 1.099 3 V HN 0.693 nan 8.190 nan 0.000 0.476 4 T N 1.838 116.386 114.554 -0.010 0.000 2.929 4 T HA 0.939 5.301 4.350 0.019 0.000 0.284 4 T C 0.138 174.837 174.700 -0.003 0.000 1.014 4 T CA 0.011 62.109 62.100 -0.004 0.000 1.051 4 T CB 2.177 71.045 68.868 -0.001 0.000 1.028 4 T HN 0.982 nan 8.240 nan 0.000 0.485 5 G N 1.395 110.199 108.800 0.007 0.000 2.323 5 G HA2 0.445 4.416 3.960 0.019 0.000 0.291 5 G HA3 0.445 4.416 3.960 0.019 0.000 0.291 5 G C -2.606 172.294 174.900 0.000 0.000 1.278 5 G CA -0.412 44.684 45.100 -0.006 0.000 0.860 5 G HN 0.497 nan 8.290 nan 0.000 0.504 6 P HA 0.210 nan 4.420 nan 0.000 0.230 6 P C 0.240 177.383 177.300 -0.262 0.000 1.168 6 P CA 0.373 63.343 63.100 -0.217 0.000 0.793 6 P CB 0.151 31.626 31.700 -0.375 0.000 0.851 7 F N 0.941 120.898 119.950 0.010 0.000 2.389 7 F HA 0.287 4.826 4.527 0.020 0.000 0.337 7 F C 1.326 177.124 175.800 -0.003 0.000 1.112 7 F CA 0.198 58.206 58.000 0.013 0.000 1.192 7 F CB 0.370 39.384 39.000 0.024 0.000 1.185 7 F HN -0.173 nan 8.300 nan 0.000 0.552 8 Q N 0.975 120.880 119.800 0.174 0.000 2.433 8 Q HA 0.325 4.676 4.340 0.019 0.000 0.279 8 Q C -1.108 174.908 176.000 0.026 0.000 1.105 8 Q CA -0.731 55.113 55.803 0.068 0.000 0.815 8 Q CB 2.467 31.222 28.738 0.029 0.000 1.403 8 Q HN 0.761 nan 8.270 nan 0.000 0.435 9 C N 3.304 122.565 119.300 -0.064 0.000 2.223 9 C HA 0.521 4.992 4.460 0.019 0.000 0.324 9 C C -2.149 172.783 174.990 -0.095 0.000 1.196 9 C CA -1.471 57.421 59.018 -0.211 0.000 1.628 9 C CB -0.582 26.927 27.740 -0.385 0.000 2.229 9 C HN 0.458 nan 8.230 nan 0.000 0.486 10 P HA 0.245 nan 4.420 nan 0.000 0.268 10 P C -2.454 174.901 177.300 0.092 0.000 1.205 10 P CA -0.771 62.352 63.100 0.038 0.000 0.771 10 P CB 0.055 31.791 31.700 0.062 0.000 0.858 11 P HA 0.070 nan 4.420 nan 0.000 0.272 11 P C -0.320 176.813 177.300 -0.278 0.000 1.223 11 P CA -0.367 62.660 63.100 -0.121 0.000 0.784 11 P CB 0.473 32.094 31.700 -0.132 0.000 0.923 12 L N 4.308 125.174 121.223 -0.595 0.000 2.514 12 L HA 0.037 4.388 4.340 0.019 0.000 0.280 12 L C -1.070 175.396 176.870 -0.674 0.000 1.223 12 L CA -0.951 53.430 54.840 -0.765 0.000 0.864 12 L CB -0.914 40.593 42.059 -0.921 0.000 1.118 12 L HN 0.378 nan 8.230 nan 0.000 0.494 13 P HA 0.051 nan 4.420 nan 0.000 0.253 13 P C -1.378 175.670 177.300 -0.420 0.000 1.281 13 P CA 0.505 63.290 63.100 -0.525 0.000 0.792 13 P CB -0.089 31.399 31.700 -0.353 0.000 1.193 14 Y N -3.128 117.092 120.300 -0.133 0.000 2.638 14 Y HA 0.497 5.059 4.550 0.020 0.000 0.335 14 Y C 0.029 175.857 175.900 -0.118 0.000 1.155 14 Y CA -2.530 55.506 58.100 -0.106 0.000 1.046 14 Y CB 0.261 38.667 38.460 -0.090 0.000 1.303 14 Y HN -0.226 nan 8.280 nan 0.000 0.460 15 V N -0.069 119.916 119.914 0.118 0.000 3.264 15 V HA 0.325 4.457 4.120 0.019 0.000 0.304 15 V C 0.937 177.085 176.094 0.089 0.000 1.086 15 V CA -0.781 61.545 62.300 0.042 0.000 1.090 15 V CB 0.951 32.785 31.823 0.019 0.000 1.112 15 V HN 0.877 nan 8.190 nan 0.000 0.472 16 K N 1.954 122.372 120.400 0.029 0.000 2.147 16 K HA -0.111 4.220 4.320 0.019 0.000 0.205 16 K C 1.449 178.078 176.600 0.048 0.000 1.049 16 K CA 1.797 58.107 56.287 0.038 0.000 0.936 16 K CB -0.615 31.890 32.500 0.007 0.000 0.722 16 K HN 1.006 nan 8.250 nan 0.000 0.446 17 N N 0.055 118.773 118.700 0.030 0.000 2.322 17 N HA 0.056 4.807 4.740 0.019 0.000 0.194 17 N C 1.093 176.601 175.510 -0.002 0.000 1.126 17 N CA 0.517 53.576 53.050 0.015 0.000 0.845 17 N CB 0.187 38.677 38.487 0.006 0.000 0.976 17 N HN -0.027 nan 8.380 nan 0.000 0.475 18 A N 0.313 123.131 122.820 -0.004 0.000 2.066 18 A HA 0.152 4.483 4.320 0.019 0.000 0.218 18 A C 1.786 179.303 177.584 -0.113 0.000 1.157 18 A CA 0.538 52.547 52.037 -0.046 0.000 0.670 18 A CB -0.340 18.651 19.000 -0.016 0.000 0.804 18 A HN 0.335 nan 8.150 nan 0.000 0.453 19 L N -0.537 120.613 121.223 -0.123 0.000 2.667 19 L HA 0.189 4.540 4.340 0.019 0.000 0.232 19 L C 0.210 177.084 176.870 0.006 0.000 1.138 19 L CA -0.266 54.522 54.840 -0.088 0.000 0.921 19 L CB -0.151 41.831 42.059 -0.129 0.000 1.180 19 L HN 0.267 nan 8.230 nan 0.000 0.487 20 E N 1.721 121.902 120.200 -0.033 0.000 2.383 20 E HA 0.039 4.400 4.350 0.019 0.000 0.264 20 E C -1.350 175.125 176.600 -0.209 0.000 1.050 20 E CA -1.032 55.320 56.400 -0.080 0.000 0.896 20 E CB 0.831 30.500 29.700 -0.052 0.000 0.982 20 E HN -0.032 nan 8.360 nan 0.000 0.424 21 P HA 0.008 nan 4.420 nan 0.000 0.261 21 P C 0.139 177.338 177.300 -0.168 0.000 1.268 21 P CA 0.556 63.510 63.100 -0.243 0.000 0.833 21 P CB 0.428 32.004 31.700 -0.207 0.000 1.231 22 H N -0.356 118.781 119.070 0.112 0.000 2.389 22 H HA 0.132 4.698 4.556 0.017 0.000 0.299 22 H C 1.038 176.541 175.328 0.291 0.000 1.081 22 H CA 0.892 57.062 56.048 0.205 0.000 1.345 22 H CB 0.045 29.881 29.762 0.124 0.000 1.393 22 H HN 0.248 nan 8.280 nan 0.000 0.520 23 M N 1.050 120.819 119.600 0.282 0.000 2.271 23 M HA 0.259 4.750 4.480 0.019 0.000 0.285 23 M C -0.524 175.873 176.300 0.162 0.000 1.059 23 M CA -0.530 54.942 55.300 0.288 0.000 0.940 23 M CB 1.906 34.705 32.600 0.332 0.000 1.636 23 M HN 0.065 nan 8.290 nan 0.000 0.460 24 S N 3.154 118.937 115.700 0.139 0.000 2.614 24 S HA 0.556 5.037 4.470 0.019 0.000 0.265 24 S C 1.044 175.712 174.600 0.113 0.000 1.303 24 S CA -0.096 58.156 58.200 0.087 0.000 1.000 24 S CB 1.451 64.685 63.200 0.057 0.000 0.935 24 S HN 0.849 nan 8.310 nan 0.000 0.551 25 A N 0.614 123.482 122.820 0.080 0.000 1.940 25 A HA -0.128 4.204 4.320 0.019 0.000 0.219 25 A C 2.121 179.775 177.584 0.116 0.000 1.176 25 A CA 1.762 53.848 52.037 0.082 0.000 0.631 25 A CB -1.151 17.878 19.000 0.048 0.000 0.814 25 A HN 1.018 nan 8.150 nan 0.000 0.446 26 E N -0.827 119.453 120.200 0.133 0.000 2.077 26 E HA -0.161 4.201 4.350 0.019 0.000 0.193 26 E C 1.953 178.738 176.600 0.308 0.000 0.989 26 E CA 1.597 58.123 56.400 0.210 0.000 0.800 26 E CB -0.166 29.646 29.700 0.186 0.000 0.746 26 E HN 0.537 nan 8.360 nan 0.000 0.452 27 T N 1.414 116.120 114.554 0.253 0.000 2.708 27 T HA -0.134 4.227 4.350 0.019 0.000 0.266 27 T C 1.871 176.807 174.700 0.394 0.000 1.037 27 T CA 1.204 63.494 62.100 0.318 0.000 1.146 27 T CB -0.211 68.833 68.868 0.294 0.000 0.865 27 T HN 0.161 nan 8.240 nan 0.000 0.435 28 L N 0.654 122.060 121.223 0.306 0.000 2.079 28 L HA -0.143 4.209 4.340 0.019 0.000 0.210 28 L C 2.861 179.835 176.870 0.175 0.000 1.081 28 L CA 1.198 56.179 54.840 0.236 0.000 0.752 28 L CB -0.948 41.189 42.059 0.129 0.000 0.896 28 L HN 0.327 nan 8.230 nan 0.000 0.433 29 T N -1.452 113.191 114.554 0.148 0.000 2.701 29 T HA -0.199 4.162 4.350 0.019 0.000 0.263 29 T C 1.715 176.445 174.700 0.049 0.000 1.040 29 T CA 1.437 63.564 62.100 0.045 0.000 1.147 29 T CB -0.345 68.499 68.868 -0.040 0.000 0.865 29 T HN 0.201 nan 8.240 nan 0.000 0.426 30 Y N 0.348 120.740 120.300 0.154 0.000 2.200 30 Y HA -0.084 4.479 4.550 0.022 0.000 0.290 30 Y C 2.579 178.667 175.900 0.313 0.000 1.137 30 Y CA 1.339 59.534 58.100 0.158 0.000 1.163 30 Y CB -0.455 38.097 38.460 0.153 0.000 0.988 30 Y HN 0.429 nan 8.280 nan 0.000 0.518 31 H N -1.811 117.538 119.070 0.466 0.000 2.326 31 H HA -0.205 4.364 4.556 0.021 0.000 0.301 31 H C 2.380 178.009 175.328 0.502 0.000 1.081 31 H CA 1.410 57.767 56.048 0.515 0.000 1.334 31 H CB 0.038 30.201 29.762 0.667 0.000 1.385 31 H HN 0.343 nan 8.280 nan 0.000 0.504 32 H N 0.111 119.377 119.070 0.327 0.000 2.306 32 H HA -0.073 4.494 4.556 0.018 0.000 0.307 32 H C 1.264 176.640 175.328 0.081 0.000 1.061 32 H CA 1.376 57.504 56.048 0.133 0.000 1.359 32 H CB 0.221 29.786 29.762 -0.328 0.000 1.407 32 H HN 0.436 nan 8.280 nan 0.000 0.517 33 D N 0.279 120.751 120.400 0.120 0.000 2.269 33 D HA -0.070 4.581 4.640 0.019 0.000 0.208 33 D C 1.947 178.183 176.300 -0.106 0.000 0.963 33 D CA 0.664 54.658 54.000 -0.009 0.000 0.864 33 D CB 0.345 41.135 40.800 -0.017 0.000 0.936 33 D HN 0.250 nan 8.370 nan 0.000 0.505 34 K N -0.307 120.037 120.400 -0.093 0.000 2.218 34 K HA 0.091 4.422 4.320 0.019 0.000 0.214 34 K C 2.084 178.528 176.600 -0.259 0.000 1.033 34 K CA 0.463 56.634 56.287 -0.194 0.000 0.949 34 K CB -0.743 31.623 32.500 -0.224 0.000 0.993 34 K HN 0.228 nan 8.250 nan 0.000 0.464 35 H N 0.363 119.339 119.070 -0.157 0.000 2.270 35 H HA -0.102 4.466 4.556 0.020 0.000 0.299 35 H C 2.258 177.368 175.328 -0.363 0.000 1.077 35 H CA 1.763 57.584 56.048 -0.378 0.000 1.294 35 H CB -0.358 29.146 29.762 -0.430 0.000 1.371 35 H HN 0.429 nan 8.280 nan 0.000 0.491 36 H N 0.437 119.419 119.070 -0.147 0.000 2.290 36 H HA -0.193 4.375 4.556 0.020 0.000 0.298 36 H C 2.562 177.816 175.328 -0.123 0.000 1.087 36 H CA 1.527 57.504 56.048 -0.119 0.000 1.291 36 H CB 0.352 30.068 29.762 -0.077 0.000 1.369 36 H HN 0.185 nan 8.280 nan 0.000 0.492 37 Q N 0.173 119.862 119.800 -0.185 0.000 2.135 37 Q HA -0.114 4.237 4.340 0.019 0.000 0.204 37 Q C 2.195 178.114 176.000 -0.134 0.000 0.981 37 Q CA 2.293 57.960 55.803 -0.227 0.000 0.856 37 Q CB -0.295 28.305 28.738 -0.229 0.000 0.902 37 Q HN 0.376 nan 8.270 nan 0.000 0.425 38 T N -0.216 114.236 114.554 -0.169 0.000 2.821 38 T HA -0.106 4.255 4.350 0.019 0.000 0.267 38 T C 1.005 175.636 174.700 -0.116 0.000 1.046 38 T CA 1.216 63.209 62.100 -0.178 0.000 1.139 38 T CB -0.376 68.327 68.868 -0.276 0.000 0.871 38 T HN 0.324 nan 8.240 nan 0.000 0.454 39 Y N 1.087 121.355 120.300 -0.053 0.000 2.181 39 Y HA -0.096 4.464 4.550 0.018 0.000 0.288 39 Y C 2.553 178.429 175.900 -0.040 0.000 1.146 39 Y CA 0.109 58.188 58.100 -0.035 0.000 1.164 39 Y CB -1.046 37.405 38.460 -0.015 0.000 0.982 39 Y HN 0.013 nan 8.280 nan 0.000 0.515 40 V N 0.124 120.106 119.914 0.113 0.000 2.295 40 V HA -0.274 3.857 4.120 0.019 0.000 0.246 40 V C 1.920 178.042 176.094 0.046 0.000 1.049 40 V CA 2.073 64.403 62.300 0.050 0.000 1.024 40 V CB -0.604 31.220 31.823 0.002 0.000 0.648 40 V HN 0.331 nan 8.190 nan 0.000 0.447 41 D N 0.116 120.524 120.400 0.014 0.000 2.116 41 D HA -0.168 4.483 4.640 0.019 0.000 0.193 41 D C 2.262 178.579 176.300 0.029 0.000 0.998 41 D CA 2.118 56.124 54.000 0.011 0.000 0.836 41 D CB -0.550 40.236 40.800 -0.024 0.000 0.951 41 D HN 0.425 nan 8.370 nan 0.000 0.449 42 T N 1.177 115.748 114.554 0.028 0.000 2.777 42 T HA -0.120 4.242 4.350 0.019 0.000 0.266 42 T C 1.942 176.671 174.700 0.049 0.000 1.040 42 T CA 0.447 62.571 62.100 0.039 0.000 1.141 42 T CB -0.379 68.519 68.868 0.050 0.000 0.868 42 T HN 0.020 nan 8.240 nan 0.000 0.444 43 L N 2.178 123.424 121.223 0.038 0.000 2.042 43 L HA -0.096 4.256 4.340 0.019 0.000 0.210 43 L C 1.959 178.883 176.870 0.089 0.000 1.076 43 L CA 1.714 56.553 54.840 -0.002 0.000 0.749 43 L CB -0.903 41.064 42.059 -0.153 0.000 0.893 43 L HN 0.104 nan 8.230 nan 0.000 0.432 44 N N -0.964 117.818 118.700 0.137 0.000 2.166 44 N HA -0.178 4.573 4.740 0.019 0.000 0.186 44 N C 2.085 177.661 175.510 0.110 0.000 1.019 44 N CA 1.371 54.528 53.050 0.177 0.000 0.856 44 N CB -0.370 38.203 38.487 0.142 0.000 0.993 44 N HN 0.441 nan 8.380 nan 0.000 0.426 45 S N 0.497 116.242 115.700 0.075 0.000 2.368 45 S HA 0.012 4.494 4.470 0.019 0.000 0.225 45 S C 1.983 176.619 174.600 0.061 0.000 1.030 45 S CA 0.693 58.925 58.200 0.055 0.000 0.999 45 S CB -0.134 63.090 63.200 0.039 0.000 0.844 45 S HN 0.229 nan 8.310 nan 0.000 0.459 46 I N 1.363 121.974 120.570 0.069 0.000 2.286 46 I HA -0.093 4.088 4.170 0.019 0.000 0.245 46 I C 2.729 178.899 176.117 0.089 0.000 1.104 46 I CA 0.979 62.321 61.300 0.069 0.000 1.397 46 I CB -0.469 37.568 38.000 0.062 0.000 1.072 46 I HN 0.343 nan 8.210 nan 0.000 0.417 47 A N 0.817 123.715 122.820 0.131 0.000 1.978 47 A HA -0.189 4.142 4.320 0.019 0.000 0.220 47 A C 2.505 180.146 177.584 0.095 0.000 1.170 47 A CA 1.829 53.962 52.037 0.160 0.000 0.636 47 A CB -0.779 18.385 19.000 0.274 0.000 0.810 47 A HN 0.437 nan 8.150 nan 0.000 0.448 48 A N -0.974 121.891 122.820 0.076 0.000 2.019 48 A HA -0.093 4.238 4.320 0.019 0.000 0.219 48 A C 1.767 179.375 177.584 0.041 0.000 1.164 48 A CA 1.715 53.781 52.037 0.048 0.000 0.644 48 A CB -0.245 18.780 19.000 0.040 0.000 0.805 48 A HN 0.586 nan 8.150 nan 0.000 0.449 49 E N -1.175 119.052 120.200 0.046 0.000 2.583 49 E HA 0.093 4.454 4.350 0.019 0.000 0.213 49 E C -0.532 176.094 176.600 0.042 0.000 0.989 49 E CA -0.234 56.189 56.400 0.039 0.000 0.991 49 E CB 0.384 30.106 29.700 0.035 0.000 1.040 49 E HN 0.406 nan 8.360 nan 0.000 0.481 50 N N 0.179 118.910 118.700 0.052 0.000 2.640 50 N HA -0.002 4.749 4.740 0.019 0.000 0.262 50 N C 0.285 175.831 175.510 0.061 0.000 1.174 50 N CA 0.082 53.165 53.050 0.055 0.000 0.791 50 N CB 1.108 39.633 38.487 0.062 0.000 1.279 50 N HN -0.014 nan 8.380 nan 0.000 0.535 51 S N 0.941 116.669 115.700 0.046 0.000 2.447 51 S HA -0.096 4.385 4.470 0.019 0.000 0.233 51 S C 1.544 176.173 174.600 0.048 0.000 1.006 51 S CA 1.286 59.510 58.200 0.040 0.000 0.957 51 S CB -0.126 63.090 63.200 0.027 0.000 0.773 51 S HN 0.421 nan 8.310 nan 0.000 0.507 52 T N 2.252 116.837 114.554 0.052 0.000 2.701 52 T HA 0.179 4.540 4.350 0.019 0.000 0.263 52 T C 0.992 175.742 174.700 0.083 0.000 1.040 52 T CA 0.925 63.059 62.100 0.057 0.000 1.147 52 T CB -0.457 68.441 68.868 0.049 0.000 0.865 52 T HN 0.344 nan 8.240 nan 0.000 0.426 56 S N 0.427 116.163 115.700 0.059 0.000 2.527 56 S HA 0.216 4.697 4.470 0.019 0.000 0.222 56 S C 0.660 175.299 174.600 0.066 0.000 0.985 56 S CA 0.429 58.652 58.200 0.037 0.000 0.921 56 S CB -0.205 63.015 63.200 0.033 0.000 0.772 56 S HN 0.482 nan 8.310 nan 0.000 0.529 57 K N 1.605 122.084 120.400 0.131 0.000 2.138 57 K HA 0.420 4.752 4.320 0.019 0.000 0.263 57 K C -0.426 176.314 176.600 0.234 0.000 0.965 57 K CA -0.438 55.938 56.287 0.148 0.000 0.868 57 K CB 1.374 33.953 32.500 0.131 0.000 1.083 57 K HN 0.026 nan 8.250 nan 0.000 0.443 58 T N 2.438 117.097 114.554 0.175 0.000 2.860 58 T HA 0.004 4.365 4.350 0.019 0.000 0.299 58 T C 1.599 176.418 174.700 0.198 0.000 1.045 58 T CA -0.556 61.672 62.100 0.214 0.000 1.071 58 T CB 0.457 69.408 68.868 0.139 0.000 0.985 58 T HN 0.323 nan 8.240 nan 0.000 0.537 59 L N 1.827 123.178 121.223 0.214 0.000 2.013 59 L HA -0.117 4.234 4.340 0.019 0.000 0.212 59 L C 2.427 179.297 176.870 0.000 0.000 1.073 59 L CA 1.827 56.709 54.840 0.071 0.000 0.753 59 L CB -1.148 41.002 42.059 0.152 0.000 0.890 59 L HN 0.697 nan 8.230 nan 0.000 0.432 60 E N -1.181 119.032 120.200 0.021 0.000 2.110 60 E HA -0.236 4.126 4.350 0.019 0.000 0.193 60 E C 2.249 178.825 176.600 -0.039 0.000 0.988 60 E CA 1.170 57.525 56.400 -0.074 0.000 0.804 60 E CB -0.106 29.575 29.700 -0.031 0.000 0.745 60 E HN 0.556 nan 8.360 nan 0.000 0.458 61 Q N -0.181 119.629 119.800 0.017 0.000 2.119 61 Q HA -0.079 4.273 4.340 0.019 0.000 0.201 61 Q C 2.135 178.156 176.000 0.034 0.000 0.972 61 Q CA 0.932 56.751 55.803 0.028 0.000 0.847 61 Q CB 0.014 28.782 28.738 0.050 0.000 0.903 61 Q HN 0.359 nan 8.270 nan 0.000 0.433 62 I N 0.264 120.853 120.570 0.032 0.000 2.315 62 I HA -0.253 3.928 4.170 0.019 0.000 0.248 62 I C 2.046 178.210 176.117 0.078 0.000 1.117 62 I CA 0.963 62.287 61.300 0.040 0.000 1.404 62 I CB -0.207 37.786 38.000 -0.012 0.000 1.071 62 I HN 0.188 nan 8.210 nan 0.000 0.419 63 I N 0.901 121.468 120.570 -0.006 0.000 2.264 63 I HA -0.307 3.874 4.170 0.019 0.000 0.248 63 I C 2.352 178.573 176.117 0.173 0.000 1.111 63 I CA 1.645 62.973 61.300 0.047 0.000 1.382 63 I CB -0.289 37.602 38.000 -0.181 0.000 1.060 63 I HN 0.169 nan 8.210 nan 0.000 0.418 64 K N -0.820 119.610 120.400 0.050 0.000 2.228 64 K HA -0.007 4.325 4.320 0.019 0.000 0.202 64 K C 1.678 178.295 176.600 0.027 0.000 1.051 64 K CA 1.146 57.446 56.287 0.020 0.000 0.960 64 K CB 0.138 32.630 32.500 -0.013 0.000 0.743 64 K HN 0.191 nan 8.250 nan 0.000 0.458 65 T N -0.607 113.981 114.554 0.056 0.000 2.966 65 T HA 0.101 4.462 4.350 0.019 0.000 0.254 65 T C -0.195 174.537 174.700 0.053 0.000 0.961 65 T CA -0.028 62.095 62.100 0.038 0.000 0.915 65 T CB 0.530 69.419 68.868 0.035 0.000 1.186 65 T HN -0.007 nan 8.240 nan 0.000 0.505 66 E N 1.631 121.898 120.200 0.112 0.000 2.330 66 E HA 0.564 4.925 4.350 0.019 0.000 0.256 66 E C 0.023 176.684 176.600 0.101 0.000 1.146 66 E CA -0.183 56.288 56.400 0.120 0.000 0.945 66 E CB 1.102 30.885 29.700 0.139 0.000 1.182 66 E HN 0.349 nan 8.360 nan 0.000 0.480 67 T N -2.402 112.207 114.554 0.092 0.000 2.883 67 T HA 0.683 5.045 4.350 0.019 0.000 0.296 67 T C 0.656 175.419 174.700 0.105 0.000 1.117 67 T CA -0.420 61.695 62.100 0.025 0.000 1.006 67 T CB 1.287 70.146 68.868 -0.016 0.000 1.191 67 T HN 0.753 nan 8.240 nan 0.000 0.508 68 G N 1.665 110.516 108.800 0.086 0.000 2.582 68 G HA2 -0.370 3.602 3.960 0.019 0.000 0.288 68 G HA3 -0.370 3.602 3.960 0.019 0.000 0.288 68 G C 0.754 175.764 174.900 0.183 0.000 1.247 68 G CA 0.971 46.143 45.100 0.121 0.000 0.972 68 G HN 1.118 nan 8.290 nan 0.000 0.557 69 K N 1.247 121.728 120.400 0.135 0.000 2.009 69 K HA -0.081 4.250 4.320 0.019 0.000 0.210 69 K C 0.111 176.777 176.600 0.109 0.000 1.049 69 K CA 2.319 58.682 56.287 0.128 0.000 0.929 69 K CB -0.854 31.706 32.500 0.099 0.000 0.714 69 K HN 0.371 nan 8.250 nan 0.000 0.440 70 P HA -0.173 nan 4.420 nan 0.000 0.215 70 P C 1.134 178.457 177.300 0.039 0.000 1.153 70 P CA 1.120 64.252 63.100 0.054 0.000 0.853 70 P CB -0.131 31.609 31.700 0.066 0.000 0.788 71 F N 1.002 120.945 119.950 -0.011 0.000 2.095 71 F HA -0.204 4.334 4.527 0.018 0.000 0.298 71 F C 1.798 177.581 175.800 -0.029 0.000 1.104 71 F CA 1.644 59.628 58.000 -0.026 0.000 1.232 71 F CB -0.942 38.050 39.000 -0.013 0.000 0.987 71 F HN -0.188 nan 8.300 nan 0.000 0.475 72 N N 0.545 119.264 118.700 0.031 0.000 2.166 72 N HA -0.182 4.569 4.740 0.019 0.000 0.186 72 N C 1.784 177.160 175.510 -0.222 0.000 1.019 72 N CA 1.726 54.742 53.050 -0.056 0.000 0.856 72 N CB -0.517 38.076 38.487 0.177 0.000 0.993 72 N HN 0.570 nan 8.380 nan 0.000 0.426 73 Q N 0.313 120.030 119.800 -0.139 0.000 2.049 73 Q HA 0.106 4.457 4.340 0.019 0.000 0.198 73 Q C 2.187 178.033 176.000 -0.258 0.000 0.971 73 Q CA 1.351 57.069 55.803 -0.142 0.000 0.833 73 Q CB -0.161 28.565 28.738 -0.020 0.000 0.896 73 Q HN 0.353 nan 8.270 nan 0.000 0.434 74 A N 1.422 124.066 122.820 -0.293 0.000 1.902 74 A HA -0.162 4.169 4.320 0.019 0.000 0.217 74 A C 2.339 179.731 177.584 -0.320 0.000 1.181 74 A CA 1.697 53.543 52.037 -0.320 0.000 0.623 74 A CB -0.931 17.887 19.000 -0.304 0.000 0.818 74 A HN 0.395 nan 8.150 nan 0.000 0.443 75 A N -1.152 121.356 122.820 -0.521 0.000 1.883 75 A HA -0.222 4.109 4.320 0.019 0.000 0.217 75 A C 2.137 179.502 177.584 -0.364 0.000 1.186 75 A CA 1.767 53.479 52.037 -0.541 0.000 0.624 75 A CB -0.539 17.903 19.000 -0.929 0.000 0.822 75 A HN 0.505 nan 8.150 nan 0.000 0.444 76 Q N -0.399 119.149 119.800 -0.421 0.000 2.124 76 Q HA -0.091 4.260 4.340 0.019 0.000 0.202 76 Q C 2.349 178.237 176.000 -0.186 0.000 0.977 76 Q CA 1.461 56.995 55.803 -0.447 0.000 0.850 76 Q CB -0.664 27.397 28.738 -1.129 0.000 0.901 76 Q HN 0.503 nan 8.270 nan 0.000 0.429 77 V N 0.278 120.118 119.914 -0.123 0.000 2.295 77 V HA -0.276 3.855 4.120 0.019 0.000 0.246 77 V C 2.076 178.271 176.094 0.168 0.000 1.049 77 V CA 1.921 64.300 62.300 0.132 0.000 1.024 77 V CB -0.779 31.088 31.823 0.074 0.000 0.648 77 V HN 0.323 nan 8.190 nan 0.000 0.447 78 Y N 1.674 121.950 120.300 -0.040 0.000 2.128 78 Y HA -0.276 4.285 4.550 0.018 0.000 0.284 78 Y C 2.578 178.454 175.900 -0.039 0.000 1.154 78 Y CA 2.152 60.254 58.100 0.004 0.000 1.149 78 Y CB -0.223 38.204 38.460 -0.055 0.000 0.976 78 Y HN 0.317 nan 8.280 nan 0.000 0.505 79 N N -0.340 118.339 118.700 -0.035 0.000 2.104 79 N HA -0.203 4.548 4.740 0.019 0.000 0.190 79 N C 1.499 176.675 175.510 -0.557 0.000 1.024 79 N CA 2.100 54.820 53.050 -0.550 0.000 0.853 79 N CB -0.722 36.880 38.487 -1.474 0.000 1.008 79 N HN 0.558 nan 8.380 nan 0.000 0.424 80 H N -0.411 118.420 119.070 -0.398 0.000 2.363 80 H HA 0.089 4.656 4.556 0.018 0.000 0.301 80 H C 1.958 177.049 175.328 -0.395 0.000 1.074 80 H CA 1.596 57.307 56.048 -0.561 0.000 1.354 80 H CB -0.333 28.823 29.762 -1.010 0.000 1.397 80 H HN 0.121 nan 8.280 nan 0.000 0.516 81 T N 0.513 115.056 114.554 -0.017 0.000 2.720 81 T HA -0.206 4.155 4.350 0.019 0.000 0.268 81 T C 1.734 176.450 174.700 0.026 0.000 1.037 81 T CA 1.457 63.679 62.100 0.203 0.000 1.144 81 T CB -0.479 68.496 68.868 0.178 0.000 0.864 81 T HN 0.243 nan 8.240 nan 0.000 0.444 82 F N 0.752 120.594 119.950 -0.180 0.000 2.146 82 F HA -0.025 4.513 4.527 0.018 0.000 0.298 82 F C 1.908 177.693 175.800 -0.024 0.000 1.096 82 F CA 0.988 58.944 58.000 -0.073 0.000 1.275 82 F CB -0.324 38.684 39.000 0.014 0.000 1.008 82 F HN 0.123 nan 8.300 nan 0.000 0.480 83 F N 0.366 120.336 119.950 0.032 0.000 2.069 83 F HA -0.241 4.297 4.527 0.018 0.000 0.298 83 F C 1.947 177.700 175.800 -0.079 0.000 1.113 83 F CA 1.773 59.749 58.000 -0.040 0.000 1.214 83 F CB -1.139 37.748 39.000 -0.188 0.000 0.978 83 F HN -0.002 nan 8.300 nan 0.000 0.474 84 F N 0.426 120.322 119.950 -0.090 0.000 2.234 84 F HA -0.159 4.378 4.527 0.018 0.000 0.299 84 F C 2.186 177.833 175.800 -0.255 0.000 1.087 84 F CA 1.253 59.152 58.000 -0.170 0.000 1.340 84 F CB -0.796 38.202 39.000 -0.003 0.000 1.031 84 F HN 0.042 nan 8.300 nan 0.000 0.500 85 N N 0.156 118.670 118.700 -0.310 0.000 2.309 85 N HA -0.207 4.544 4.740 0.019 0.000 0.182 85 N C 1.361 176.333 175.510 -0.896 0.000 1.018 85 N CA 0.728 53.304 53.050 -0.789 0.000 0.876 85 N CB -0.313 37.296 38.487 -1.463 0.000 0.972 85 N HN 0.328 nan 8.380 nan 0.000 0.434 86 N N 0.086 118.423 118.700 -0.605 0.000 2.467 86 N HA 0.046 4.798 4.740 0.019 0.000 0.184 86 N C -0.541 174.811 175.510 -0.264 0.000 1.106 86 N CA -0.059 52.843 53.050 -0.245 0.000 0.892 86 N CB 0.329 38.833 38.487 0.029 0.000 0.969 86 N HN 0.078 nan 8.380 nan 0.000 0.454 87 L N 0.303 121.361 121.223 -0.275 0.000 2.322 87 L HA 0.821 5.172 4.340 0.019 0.000 0.269 87 L C -0.570 176.174 176.870 -0.210 0.000 1.012 87 L CA -1.050 53.611 54.840 -0.298 0.000 0.815 87 L CB 1.941 43.808 42.059 -0.320 0.000 1.295 87 L HN -0.139 nan 8.230 nan 0.000 0.438 88 A N 0.998 123.638 122.820 -0.300 0.000 2.577 88 A HA 0.634 4.965 4.320 0.019 0.000 0.297 88 A C -2.485 174.949 177.584 -0.249 0.000 1.060 88 A CA -0.869 51.030 52.037 -0.230 0.000 0.697 88 A CB 1.387 20.331 19.000 -0.095 0.000 1.281 88 A HN 0.469 nan 8.150 nan 0.000 0.402 89 P HA -0.097 nan 4.420 nan 0.000 0.218 89 P C 0.586 177.850 177.300 -0.060 0.000 1.149 89 P CA 1.549 64.567 63.100 -0.136 0.000 0.817 89 P CB 0.214 31.862 31.700 -0.088 0.000 0.785 90 N N -0.479 118.195 118.700 -0.043 0.000 2.321 90 N HA 0.171 4.922 4.740 0.019 0.000 0.242 90 N C 0.721 176.224 175.510 -0.011 0.000 1.141 90 N CA -0.266 52.777 53.050 -0.011 0.000 0.864 90 N CB -0.167 38.324 38.487 0.006 0.000 1.100 90 N HN -0.060 nan 8.380 nan 0.000 0.510 91 G N -1.432 107.333 108.800 -0.058 0.000 2.574 91 G HA2 0.582 4.553 3.960 0.019 0.000 0.248 91 G HA3 0.582 4.553 3.960 0.019 0.000 0.248 91 G C 0.276 175.143 174.900 -0.055 0.000 1.422 91 G CA -0.038 45.014 45.100 -0.079 0.000 1.051 91 G HN 0.477 nan 8.290 nan 0.000 0.560 92 G N -2.516 106.216 108.800 -0.115 0.000 2.725 92 G HA2 0.480 4.451 3.960 0.019 0.000 0.220 92 G HA3 0.480 4.451 3.960 0.019 0.000 0.220 92 G C 0.876 175.924 174.900 0.246 0.000 1.357 92 G CA 0.465 45.561 45.100 -0.005 0.000 0.866 92 G HN 2.777 nan 8.290 nan 0.000 0.548 93 G N -1.084 107.869 108.800 0.254 0.000 2.697 93 G HA2 0.112 4.083 3.960 0.019 0.000 0.240 93 G HA3 0.112 4.083 3.960 0.019 0.000 0.240 93 G C 0.037 175.065 174.900 0.213 0.000 1.346 93 G CA 0.818 46.052 45.100 0.223 0.000 0.887 93 G HN 1.497 nan 8.290 nan 0.000 0.569 94 E N 2.080 122.226 120.200 -0.090 0.000 2.373 94 E HA 0.351 4.712 4.350 0.019 0.000 0.267 94 E C -1.685 174.389 176.600 -0.876 0.000 1.032 94 E CA -0.901 55.153 56.400 -0.576 0.000 0.889 94 E CB 0.844 30.327 29.700 -0.362 0.000 0.984 94 E HN 0.437 nan 8.360 nan 0.000 0.425 95 P HA -0.002 nan 4.420 nan 0.000 0.274 95 P C -0.557 176.226 177.300 -0.862 0.000 1.231 95 P CA -0.208 61.783 63.100 -1.847 0.000 0.790 95 P CB 1.075 31.487 31.700 -2.147 0.000 0.951 96 T N -2.427 111.777 114.554 -0.583 0.000 2.883 96 T HA 0.687 5.048 4.350 0.019 0.000 0.284 96 T C 0.515 175.080 174.700 -0.225 0.000 1.041 96 T CA 0.079 61.991 62.100 -0.314 0.000 1.007 96 T CB 1.060 69.814 68.868 -0.190 0.000 1.220 96 T HN 0.768 nan 8.240 nan 0.000 0.552 97 G N 1.199 109.914 108.800 -0.143 0.000 2.569 97 G HA2 -0.270 3.701 3.960 0.019 0.000 0.259 97 G HA3 -0.270 3.701 3.960 0.019 0.000 0.259 97 G C 0.549 175.394 174.900 -0.092 0.000 1.263 97 G CA 0.714 45.759 45.100 -0.091 0.000 0.928 97 G HN 1.040 nan 8.290 nan 0.000 0.572 98 K N 0.064 120.430 120.400 -0.056 0.000 2.097 98 K HA -0.002 4.330 4.320 0.019 0.000 0.206 98 K C 2.546 179.113 176.600 -0.054 0.000 1.049 98 K CA 2.476 58.737 56.287 -0.044 0.000 0.933 98 K CB -0.454 32.036 32.500 -0.018 0.000 0.717 98 K HN 0.638 nan 8.250 nan 0.000 0.442 99 I N -0.239 120.294 120.570 -0.062 0.000 2.361 99 I HA -0.100 4.082 4.170 0.019 0.000 0.251 99 I C 2.180 178.200 176.117 -0.161 0.000 1.133 99 I CA 1.423 62.681 61.300 -0.070 0.000 1.413 99 I CB -1.016 36.975 38.000 -0.014 0.000 1.073 99 I HN 0.052 nan 8.210 nan 0.000 0.424 100 A N 0.738 123.411 122.820 -0.246 0.000 1.902 100 A HA -0.271 4.061 4.320 0.019 0.000 0.217 100 A C 2.475 179.974 177.584 -0.142 0.000 1.181 100 A CA 2.040 53.907 52.037 -0.284 0.000 0.623 100 A CB -0.852 17.949 19.000 -0.332 0.000 0.818 100 A HN 0.591 nan 8.150 nan 0.000 0.443 101 E N -0.188 119.951 120.200 -0.100 0.000 2.051 101 E HA -0.171 4.190 4.350 0.019 0.000 0.192 101 E C 1.918 178.505 176.600 -0.023 0.000 0.991 101 E CA 1.248 57.617 56.400 -0.052 0.000 0.799 101 E CB -0.206 29.468 29.700 -0.043 0.000 0.748 101 E HN 0.633 nan 8.360 nan 0.000 0.449 102 L N 0.510 121.722 121.223 -0.019 0.000 2.156 102 L HA -0.113 4.239 4.340 0.019 0.000 0.208 102 L C 2.515 179.419 176.870 0.056 0.000 1.095 102 L CA 0.556 55.404 54.840 0.014 0.000 0.770 102 L CB -0.234 41.838 42.059 0.022 0.000 0.914 102 L HN 0.235 nan 8.230 nan 0.000 0.439 103 I N -0.463 120.127 120.570 0.034 0.000 2.226 103 I HA -0.284 3.898 4.170 0.019 0.000 0.245 103 I C 2.506 178.746 176.117 0.205 0.000 1.100 103 I CA 1.505 62.876 61.300 0.118 0.000 1.374 103 I CB -0.390 37.561 38.000 -0.082 0.000 1.057 103 I HN 0.241 nan 8.210 nan 0.000 0.413 104 T N 0.174 114.785 114.554 0.096 0.000 2.708 104 T HA -0.232 4.129 4.350 0.019 0.000 0.266 104 T C 2.030 176.776 174.700 0.077 0.000 1.037 104 T CA 1.334 63.488 62.100 0.090 0.000 1.146 104 T CB -0.295 68.594 68.868 0.036 0.000 0.865 104 T HN 0.292 nan 8.240 nan 0.000 0.435 105 R N 0.717 121.244 120.500 0.045 0.000 2.091 105 R HA -0.137 4.214 4.340 0.019 0.000 0.238 105 R C 1.325 177.619 176.300 -0.010 0.000 1.136 105 R CA 1.893 58.002 56.100 0.015 0.000 0.959 105 R CB -0.084 30.218 30.300 0.002 0.000 0.856 105 R HN 0.304 nan 8.270 nan 0.000 0.437 106 D N -1.676 118.709 120.400 -0.025 0.000 2.392 106 D HA 0.022 4.673 4.640 0.019 0.000 0.206 106 D C 0.609 176.641 176.300 -0.447 0.000 1.046 106 D CA 0.623 54.485 54.000 -0.230 0.000 0.865 106 D CB 0.358 40.972 40.800 -0.310 0.000 0.969 106 D HN 0.220 nan 8.370 nan 0.000 0.509 107 F N -0.745 119.261 119.950 0.093 0.000 2.767 107 F HA 0.325 4.864 4.527 0.020 0.000 0.323 107 F C 1.908 177.764 175.800 0.094 0.000 1.091 107 F CA 0.174 58.253 58.000 0.131 0.000 1.192 107 F CB 1.165 40.304 39.000 0.232 0.000 1.056 107 F HN 0.027 nan 8.300 nan 0.000 0.571 108 G N 0.657 109.576 108.800 0.199 0.000 2.454 108 G HA2 -0.250 3.722 3.960 0.019 0.000 0.225 108 G HA3 -0.250 3.722 3.960 0.019 0.000 0.225 108 G C 0.320 175.298 174.900 0.129 0.000 1.138 108 G CA 0.263 45.441 45.100 0.129 0.000 0.667 108 G HN 0.811 nan 8.290 nan 0.000 0.512 109 S N -1.393 114.412 115.700 0.176 0.000 2.567 109 S HA 0.619 5.100 4.470 0.019 0.000 0.270 109 S C 0.259 174.980 174.600 0.201 0.000 1.152 109 S CA 0.386 58.675 58.200 0.148 0.000 0.835 109 S CB 1.142 64.398 63.200 0.093 0.000 1.115 109 S HN 1.286 nan 8.310 nan 0.000 0.459 110 F N 2.337 122.302 119.950 0.025 0.000 2.171 110 F HA -0.003 4.536 4.527 0.021 0.000 0.300 110 F C 2.042 177.843 175.800 0.003 0.000 1.090 110 F CA 2.300 60.312 58.000 0.020 0.000 1.293 110 F CB -0.685 38.277 39.000 -0.064 0.000 1.013 110 F HN 0.867 nan 8.300 nan 0.000 0.486 111 E N 0.310 120.425 120.200 -0.142 0.000 2.085 111 E HA -0.241 4.120 4.350 0.019 0.000 0.194 111 E C 2.036 178.478 176.600 -0.262 0.000 0.994 111 E CA 1.840 58.071 56.400 -0.282 0.000 0.801 111 E CB -0.425 29.204 29.700 -0.117 0.000 0.743 111 E HN 0.402 nan 8.360 nan 0.000 0.453 112 K N 0.117 120.463 120.400 -0.090 0.000 2.057 112 K HA -0.091 4.240 4.320 0.019 0.000 0.206 112 K C 1.995 178.568 176.600 -0.045 0.000 1.050 112 K CA 1.145 57.421 56.287 -0.020 0.000 0.935 112 K CB -0.265 32.294 32.500 0.099 0.000 0.715 112 K HN 0.071 nan 8.250 nan 0.000 0.439 113 F N 2.662 122.479 119.950 -0.221 0.000 2.095 113 F HA -0.228 4.312 4.527 0.023 0.000 0.298 113 F C 2.153 177.708 175.800 -0.408 0.000 1.104 113 F CA 1.638 59.343 58.000 -0.493 0.000 1.232 113 F CB -0.152 38.502 39.000 -0.577 0.000 0.987 113 F HN -0.170 nan 8.300 nan 0.000 0.475 114 K N 0.320 120.199 120.400 -0.869 0.000 2.057 114 K HA -0.257 4.074 4.320 0.019 0.000 0.207 114 K C 2.262 178.511 176.600 -0.585 0.000 1.049 114 K CA 1.799 57.395 56.287 -1.152 0.000 0.931 114 K CB -0.394 31.171 32.500 -1.559 0.000 0.714 114 K HN 0.501 nan 8.250 nan 0.000 0.440 115 E N 0.311 120.270 120.200 -0.402 0.000 2.058 115 E HA -0.227 4.135 4.350 0.019 0.000 0.194 115 E C 1.417 177.946 176.600 -0.119 0.000 0.997 115 E CA 1.873 58.152 56.400 -0.202 0.000 0.801 115 E CB 0.025 29.644 29.700 -0.136 0.000 0.746 115 E HN 0.309 nan 8.360 nan 0.000 0.450 116 D N -0.348 119.978 120.400 -0.123 0.000 2.084 116 D HA -0.162 4.490 4.640 0.019 0.000 0.194 116 D C 1.603 177.883 176.300 -0.034 0.000 0.990 116 D CA 0.905 54.886 54.000 -0.031 0.000 0.826 116 D CB -0.408 40.425 40.800 0.055 0.000 0.971 116 D HN 0.173 nan 8.370 nan 0.000 0.453 117 F N 1.210 120.973 119.950 -0.313 0.000 2.134 117 F HA -0.183 4.355 4.527 0.018 0.000 0.299 117 F C 2.489 178.256 175.800 -0.055 0.000 1.097 117 F CA 1.198 59.072 58.000 -0.210 0.000 1.264 117 F CB -0.088 38.669 39.000 -0.404 0.000 1.001 117 F HN -0.157 nan 8.300 nan 0.000 0.479 118 S N 0.342 116.189 115.700 0.245 0.000 2.359 118 S HA -0.227 4.254 4.470 0.019 0.000 0.224 118 S C 2.296 176.896 174.600 0.001 0.000 1.035 118 S CA 1.156 59.461 58.200 0.176 0.000 1.018 118 S CB -0.909 62.413 63.200 0.202 0.000 0.876 118 S HN 0.514 nan 8.310 nan 0.000 0.448 119 A N 1.621 124.430 122.820 -0.018 0.000 1.902 119 A HA 0.085 4.416 4.320 0.019 0.000 0.217 119 A C 2.375 179.930 177.584 -0.049 0.000 1.181 119 A CA 1.764 53.783 52.037 -0.030 0.000 0.623 119 A CB -1.157 17.832 19.000 -0.019 0.000 0.818 119 A HN 0.520 nan 8.150 nan 0.000 0.443 120 A N -0.072 122.699 122.820 -0.082 0.000 1.883 120 A HA 0.094 4.425 4.320 0.019 0.000 0.217 120 A C 2.527 180.033 177.584 -0.130 0.000 1.186 120 A CA 2.369 54.346 52.037 -0.101 0.000 0.624 120 A CB -1.084 17.819 19.000 -0.161 0.000 0.822 120 A HN 1.099 nan 8.150 nan 0.000 0.444 121 A N -0.834 121.843 122.820 -0.238 0.000 1.898 121 A HA 0.030 4.362 4.320 0.019 0.000 0.216 121 A C 2.208 179.718 177.584 -0.124 0.000 1.181 121 A CA 1.743 53.633 52.037 -0.245 0.000 0.620 121 A CB -0.846 17.946 19.000 -0.346 0.000 0.819 121 A HN 0.410 nan 8.150 nan 0.000 0.442 122 V N -0.372 119.487 119.914 -0.092 0.000 2.548 122 V HA -0.104 4.027 4.120 0.019 0.000 0.249 122 V C 2.585 178.669 176.094 -0.016 0.000 1.055 122 V CA 1.798 64.062 62.300 -0.060 0.000 1.065 122 V CB -0.909 30.885 31.823 -0.049 0.000 0.681 122 V HN 0.619 nan 8.190 nan 0.000 0.462 123 G N -2.082 106.717 108.800 -0.002 0.000 2.683 123 G HA2 -0.096 3.875 3.960 0.019 0.000 0.213 123 G HA3 -0.096 3.875 3.960 0.019 0.000 0.213 123 G C 0.718 175.653 174.900 0.058 0.000 1.142 123 G CA -0.175 44.938 45.100 0.021 0.000 0.793 123 G HN 0.553 nan 8.290 nan 0.000 0.534 124 H N 0.048 119.108 119.070 -0.015 0.000 3.046 124 H HA 0.049 4.615 4.556 0.017 0.000 0.303 124 H C -0.833 174.536 175.328 0.069 0.000 1.002 124 H CA -0.446 55.610 56.048 0.012 0.000 1.460 124 H CB 0.156 29.900 29.762 -0.030 0.000 1.493 124 H HN 0.006 nan 8.280 nan 0.000 0.559 125 F N 4.927 124.625 119.950 -0.420 0.000 2.420 125 F HA 0.360 4.894 4.527 0.012 0.000 0.352 125 F C 0.779 176.481 175.800 -0.163 0.000 1.108 125 F CA 1.098 58.955 58.000 -0.239 0.000 1.162 125 F CB 0.203 39.066 39.000 -0.228 0.000 1.118 125 F HN 0.917 nan 8.300 nan 0.000 0.510 126 G N 3.424 111.786 108.800 -0.730 0.000 2.584 126 G HA2 -0.161 3.810 3.960 0.019 0.000 0.229 126 G HA3 -0.161 3.810 3.960 0.019 0.000 0.229 126 G C -0.838 173.851 174.900 -0.352 0.000 1.320 126 G CA -0.498 44.259 45.100 -0.571 0.000 0.891 126 G HN 0.866 nan 8.290 nan 0.000 0.573 127 S N 0.445 115.778 115.700 -0.611 0.000 2.565 127 S HA 0.758 5.239 4.470 0.019 0.000 0.274 127 S C 0.783 174.917 174.600 -0.776 0.000 1.309 127 S CA 0.843 58.376 58.200 -1.113 0.000 1.043 127 S CB 1.144 63.044 63.200 -2.166 0.000 0.939 127 S HN 2.174 nan 8.310 nan 0.000 0.504 128 G N 0.915 109.264 108.800 -0.750 0.000 2.325 128 G HA2 0.488 4.460 3.960 0.019 0.000 0.295 128 G HA3 0.488 4.460 3.960 0.019 0.000 0.295 128 G C -2.573 171.948 174.900 -0.631 0.000 1.274 128 G CA -0.889 43.953 45.100 -0.430 0.000 0.857 128 G HN 0.569 nan 8.290 nan 0.000 0.499 129 W N -0.915 120.169 121.300 -0.360 0.000 3.032 129 W HA 0.651 5.326 4.660 0.025 0.000 0.335 129 W C -0.556 175.690 176.519 -0.454 0.000 1.154 129 W CA -0.765 56.330 57.345 -0.416 0.000 1.204 129 W CB 2.424 31.640 29.460 -0.406 0.000 1.416 129 W HN 0.324 nan 8.180 nan 0.000 0.521 130 V N 1.694 121.412 119.914 -0.326 0.000 2.495 130 V HA 0.491 4.623 4.120 0.019 0.000 0.298 130 V C -1.244 174.696 176.094 -0.256 0.000 1.031 130 V CA -0.840 61.266 62.300 -0.323 0.000 0.871 130 V CB 1.004 32.434 31.823 -0.655 0.000 0.988 130 V HN 0.526 nan 8.190 nan 0.000 0.432 131 W N 4.112 125.463 121.300 0.084 0.000 2.736 131 W HA 0.709 5.382 4.660 0.021 0.000 0.335 131 W C -0.621 176.159 176.519 0.434 0.000 1.059 131 W CA -0.710 56.788 57.345 0.255 0.000 1.226 131 W CB 1.782 31.313 29.460 0.119 0.000 1.416 131 W HN 0.389 nan 8.180 nan 0.000 0.505 132 L N 4.469 126.191 121.223 0.832 0.000 2.264 132 L HA 0.635 4.986 4.340 0.019 0.000 0.289 132 L C -1.014 176.167 176.870 0.518 0.000 1.044 132 L CA -0.381 54.883 54.840 0.708 0.000 0.807 132 L CB 0.137 42.596 42.059 0.666 0.000 1.192 132 L HN 0.392 nan 8.230 nan 0.000 0.425 133 I N 3.944 124.753 120.570 0.398 0.000 2.740 133 I HA 0.743 4.924 4.170 0.019 0.000 0.303 133 I C -0.394 175.845 176.117 0.203 0.000 1.044 133 I CA -0.334 61.115 61.300 0.248 0.000 1.064 133 I CB 2.134 40.227 38.000 0.156 0.000 1.249 133 I HN 0.755 nan 8.210 nan 0.000 0.433 134 A N 4.055 126.958 122.820 0.139 0.000 2.260 134 A HA 0.399 4.730 4.320 0.019 0.000 0.314 134 A C 0.057 177.679 177.584 0.063 0.000 1.257 134 A CA -0.381 51.716 52.037 0.101 0.000 0.871 134 A CB 0.439 19.489 19.000 0.084 0.000 1.166 134 A HN 0.780 nan 8.150 nan 0.000 0.522 135 D N 1.202 121.635 120.400 0.055 0.000 2.458 135 D HA -0.032 4.619 4.640 0.019 0.000 0.252 135 D C -0.384 175.928 176.300 0.020 0.000 1.221 135 D CA 0.638 54.657 54.000 0.031 0.000 0.985 135 D CB 0.394 41.214 40.800 0.034 0.000 1.050 135 D HN 0.503 nan 8.370 nan 0.000 0.411 136 D N -0.979 119.432 120.400 0.017 0.000 3.018 136 D HA 0.356 5.007 4.640 0.019 0.000 0.331 136 D C 0.417 176.725 176.300 0.014 0.000 1.334 136 D CA 0.155 54.162 54.000 0.012 0.000 0.900 136 D CB 0.303 41.107 40.800 0.006 0.000 1.059 136 D HN 0.561 nan 8.370 nan 0.000 0.498 137 G N 1.492 110.304 108.800 0.021 0.000 2.176 137 G HA2 -0.221 3.750 3.960 0.019 0.000 0.253 137 G HA3 -0.221 3.750 3.960 0.019 0.000 0.253 137 G C 0.538 175.452 174.900 0.024 0.000 0.979 137 G CA -0.125 44.988 45.100 0.022 0.000 0.641 137 G HN 0.272 nan 8.290 nan 0.000 0.530 138 K N 0.519 120.935 120.400 0.026 0.000 2.164 138 K HA 0.645 4.976 4.320 0.019 0.000 0.258 138 K C 0.624 177.254 176.600 0.051 0.000 0.951 138 K CA -0.736 55.562 56.287 0.018 0.000 0.844 138 K CB 1.156 33.657 32.500 0.001 0.000 1.099 138 K HN 0.221 nan 8.250 nan 0.000 0.435 139 L N 2.917 124.174 121.223 0.057 0.000 2.380 139 L HA 0.330 4.681 4.340 0.019 0.000 0.273 139 L C 0.497 177.470 176.870 0.172 0.000 1.138 139 L CA 0.059 54.998 54.840 0.164 0.000 0.832 139 L CB 0.599 42.816 42.059 0.262 0.000 1.124 139 L HN 0.454 nan 8.230 nan 0.000 0.454 140 K N 3.553 124.140 120.400 0.313 0.000 2.546 140 K HA 0.487 4.819 4.320 0.019 0.000 0.264 140 K C -1.556 175.324 176.600 0.468 0.000 0.937 140 K CA -0.692 55.798 56.287 0.337 0.000 0.833 140 K CB 2.132 34.742 32.500 0.184 0.000 1.378 140 K HN 0.463 nan 8.250 nan 0.000 0.432 141 I N 4.247 125.122 120.570 0.507 0.000 2.315 141 I HA 0.261 4.443 4.170 0.019 0.000 0.291 141 I C -0.129 176.165 176.117 0.295 0.000 1.006 141 I CA -0.848 60.728 61.300 0.460 0.000 1.265 141 I CB 1.510 39.774 38.000 0.440 0.000 1.387 141 I HN 0.367 nan 8.210 nan 0.000 0.475 142 V N 2.905 122.993 119.914 0.290 0.000 2.876 142 V HA 0.577 4.708 4.120 0.019 0.000 0.312 142 V C -0.795 175.461 176.094 0.271 0.000 1.085 142 V CA -0.782 61.657 62.300 0.231 0.000 0.945 142 V CB 1.828 33.758 31.823 0.179 0.000 1.017 142 V HN 0.715 nan 8.190 nan 0.000 0.428 143 Q N 1.612 121.547 119.800 0.225 0.000 2.274 143 Q HA 0.721 5.072 4.340 0.019 0.000 0.260 143 Q C -0.035 176.154 176.000 0.315 0.000 0.974 143 Q CA -0.342 55.603 55.803 0.237 0.000 0.876 143 Q CB 2.248 31.128 28.738 0.237 0.000 1.297 143 Q HN 1.159 nan 8.270 nan 0.000 0.446 144 G N 1.332 110.359 108.800 0.377 0.000 2.660 144 G HA2 0.170 4.141 3.960 0.019 0.000 0.305 144 G HA3 0.170 4.141 3.960 0.019 0.000 0.305 144 G C -1.096 174.048 174.900 0.407 0.000 1.329 144 G CA -0.309 45.050 45.100 0.431 0.000 1.000 144 G HN 0.605 nan 8.290 nan 0.000 0.514 145 H N 3.124 122.391 119.070 0.329 0.000 2.732 145 H HA 0.076 4.643 4.556 0.017 0.000 0.351 145 H C 0.635 176.149 175.328 0.311 0.000 1.090 145 H CA 0.675 56.934 56.048 0.351 0.000 1.431 145 H CB 0.854 30.790 29.762 0.290 0.000 1.447 145 H HN 0.710 nan 8.280 nan 0.000 0.582 146 D N 2.485 122.773 120.400 -0.187 0.000 4.259 146 D HA -0.307 4.345 4.640 0.019 0.000 0.150 146 D C 0.812 177.508 176.300 0.660 0.000 0.731 146 D CA 2.006 56.039 54.000 0.056 0.000 1.138 146 D CB -1.263 39.541 40.800 0.007 0.000 0.540 146 D HN 0.673 nan 8.370 nan 0.000 0.507 147 A N 1.715 124.850 122.820 0.526 0.000 2.345 147 A HA 0.495 4.826 4.320 0.019 0.000 0.225 147 A C 1.175 178.929 177.584 0.284 0.000 1.243 147 A CA 0.991 53.267 52.037 0.398 0.000 0.875 147 A CB -0.181 18.896 19.000 0.129 0.000 0.929 147 A HN 0.525 nan 8.150 nan 0.000 0.502 148 G N 0.463 109.509 108.800 0.410 0.000 2.265 148 G HA2 0.263 4.234 3.960 0.019 0.000 0.240 148 G HA3 0.263 4.234 3.960 0.019 0.000 0.240 148 G C -0.250 174.782 174.900 0.220 0.000 1.270 148 G CA 0.114 45.419 45.100 0.342 0.000 0.901 148 G HN 0.563 nan 8.290 nan 0.000 0.507 149 N N 2.187 120.882 118.700 -0.007 0.000 2.454 149 N HA 0.399 5.150 4.740 0.019 0.000 0.291 149 N C -1.683 173.500 175.510 -0.545 0.000 1.079 149 N CA -1.866 50.910 53.050 -0.457 0.000 0.893 149 N CB 2.678 40.913 38.487 -0.421 0.000 1.512 149 N HN 0.165 nan 8.380 nan 0.000 0.497 150 P HA -0.031 nan 4.420 nan 0.000 0.234 150 P C 1.086 178.148 177.300 -0.397 0.000 1.167 150 P CA 0.606 63.397 63.100 -0.515 0.000 0.763 150 P CB 0.292 31.661 31.700 -0.551 0.000 0.835 151 I N 0.079 120.358 120.570 -0.485 0.000 2.454 151 I HA -0.201 3.980 4.170 0.019 0.000 0.254 151 I C 2.843 178.833 176.117 -0.212 0.000 1.156 151 I CA 1.043 62.135 61.300 -0.346 0.000 1.433 151 I CB -0.419 37.306 38.000 -0.459 0.000 1.082 151 I HN -0.078 nan 8.210 nan 0.000 0.432 152 R N 1.154 121.550 120.500 -0.172 0.000 2.096 152 R HA -0.139 4.212 4.340 0.019 0.000 0.235 152 R C 1.230 177.479 176.300 -0.085 0.000 1.127 152 R CA 1.053 57.107 56.100 -0.076 0.000 0.968 152 R CB 0.082 30.371 30.300 -0.018 0.000 0.861 152 R HN 0.381 nan 8.270 nan 0.000 0.440 153 E N -0.164 119.972 120.200 -0.106 0.000 3.601 153 E HA 0.029 4.391 4.350 0.019 0.000 0.273 153 E C 0.864 177.415 176.600 -0.082 0.000 1.368 153 E CA 0.306 56.657 56.400 -0.083 0.000 1.286 153 E CB -0.136 29.520 29.700 -0.075 0.000 1.383 153 E HN 0.158 nan 8.360 nan 0.000 0.746 154 S N -0.986 114.676 115.700 -0.062 0.000 2.603 154 S HA -0.025 4.457 4.470 0.019 0.000 0.229 154 S C 0.481 175.043 174.600 -0.063 0.000 0.972 154 S CA 0.379 58.547 58.200 -0.052 0.000 0.935 154 S CB -0.440 62.741 63.200 -0.032 0.000 0.769 154 S HN 0.250 nan 8.310 nan 0.000 0.536 155 K N 1.117 121.460 120.400 -0.095 0.000 2.095 155 K HA 0.477 4.808 4.320 0.019 0.000 0.252 155 K C -0.745 175.792 176.600 -0.104 0.000 0.977 155 K CA -0.488 55.746 56.287 -0.088 0.000 0.900 155 K CB 0.877 33.320 32.500 -0.094 0.000 1.060 155 K HN -0.117 nan 8.250 nan 0.000 0.449 156 T N 3.840 118.366 114.554 -0.047 0.000 2.788 156 T HA 0.260 4.621 4.350 0.019 0.000 0.296 156 T C -2.499 172.218 174.700 0.028 0.000 1.009 156 T CA -1.701 60.393 62.100 -0.009 0.000 0.949 156 T CB 1.013 69.903 68.868 0.037 0.000 0.946 156 T HN 0.366 nan 8.240 nan 0.000 0.453 157 P HA 0.280 nan 4.420 nan 0.000 0.276 157 P C 0.039 177.558 177.300 0.366 0.000 1.230 157 P CA -0.300 62.849 63.100 0.080 0.000 0.776 157 P CB 1.229 32.782 31.700 -0.245 0.000 0.888 158 L N 1.487 122.999 121.223 0.482 0.000 2.624 158 L HA 0.412 4.764 4.340 0.019 0.000 0.222 158 L C 1.146 178.396 176.870 0.633 0.000 1.046 158 L CA 0.510 55.636 54.840 0.476 0.000 0.872 158 L CB 0.281 42.527 42.059 0.311 0.000 1.190 158 L HN 0.372 nan 8.230 nan 0.000 0.487 159 M N 0.453 120.493 119.600 0.734 0.000 2.520 159 M HA 0.341 4.833 4.480 0.019 0.000 0.280 159 M C -2.087 174.637 176.300 0.707 0.000 1.232 159 M CA -0.594 55.132 55.300 0.710 0.000 0.892 159 M CB 2.660 35.515 32.600 0.424 0.000 1.728 159 M HN 0.100 nan 8.290 nan 0.000 0.475 160 N N 2.757 121.824 118.700 0.613 0.000 2.732 160 N HA 0.747 5.499 4.740 0.019 0.000 0.259 160 N C -1.880 173.818 175.510 0.312 0.000 1.402 160 N CA -0.747 52.443 53.050 0.234 0.000 0.829 160 N CB 1.349 39.481 38.487 -0.593 0.000 1.495 160 N HN 0.719 nan 8.380 nan 0.000 0.511 161 I N -3.126 117.446 120.570 0.005 0.000 2.619 161 I HA 0.548 4.729 4.170 0.019 0.000 0.292 161 I C -1.262 174.575 176.117 -0.467 0.000 1.100 161 I CA -0.818 60.355 61.300 -0.212 0.000 1.043 161 I CB 2.177 39.778 38.000 -0.666 0.000 1.239 161 I HN 0.337 nan 8.210 nan 0.000 0.420 162 D N 4.808 124.639 120.400 -0.948 0.000 2.316 162 D HA 0.311 4.962 4.640 0.019 0.000 0.245 162 D C 0.646 176.531 176.300 -0.692 0.000 1.171 162 D CA -0.338 52.796 54.000 -1.444 0.000 0.856 162 D CB 1.932 41.611 40.800 -1.868 0.000 1.090 162 D HN 0.569 nan 8.370 nan 0.000 0.476 163 V N 1.399 120.945 119.914 -0.613 0.000 3.319 163 V HA 0.389 4.520 4.120 0.019 0.000 0.317 163 V C 0.287 176.258 176.094 -0.205 0.000 1.411 163 V CA -0.924 61.241 62.300 -0.224 0.000 1.112 163 V CB -1.141 30.573 31.823 -0.181 0.000 1.031 163 V HN 0.275 nan 8.190 nan 0.000 0.448 164 W N 1.865 122.729 121.300 -0.727 0.000 2.231 164 W HA 0.238 4.909 4.660 0.019 0.000 0.341 164 W C 1.621 177.648 176.519 -0.821 0.000 1.298 164 W CA 0.413 57.302 57.345 -0.760 0.000 1.266 164 W CB 0.250 29.043 29.460 -1.111 0.000 1.172 164 W HN 0.270 nan 8.180 nan 0.000 0.568 165 E N 0.713 120.589 120.200 -0.540 0.000 2.160 165 E HA -0.297 4.065 4.350 0.019 0.000 0.195 165 E C 2.017 178.113 176.600 -0.840 0.000 0.991 165 E CA 1.697 57.587 56.400 -0.850 0.000 0.810 165 E CB -0.336 29.017 29.700 -0.579 0.000 0.742 165 E HN 0.667 nan 8.360 nan 0.000 0.466 166 H N -0.388 118.399 119.070 -0.471 0.000 2.489 166 H HA 0.057 4.626 4.556 0.021 0.000 0.295 166 H C 1.853 176.834 175.328 -0.578 0.000 1.082 166 H CA 0.881 56.641 56.048 -0.482 0.000 1.295 166 H CB -0.068 29.312 29.762 -0.635 0.000 1.380 166 H HN 0.128 nan 8.280 nan 0.000 0.548 167 A N 1.176 123.583 122.820 -0.688 0.000 2.014 167 A HA -0.105 4.227 4.320 0.019 0.000 0.218 167 A C 1.675 179.112 177.584 -0.245 0.000 1.163 167 A CA 1.179 52.945 52.037 -0.451 0.000 0.652 167 A CB -0.611 18.160 19.000 -0.380 0.000 0.808 167 A HN 0.756 nan 8.150 nan 0.000 0.449 168 Y N -7.051 113.001 120.300 -0.413 0.000 2.476 168 Y HA 0.386 4.946 4.550 0.016 0.000 0.261 168 Y C 1.580 177.464 175.900 -0.026 0.000 1.077 168 Y CA -0.557 57.342 58.100 -0.335 0.000 1.240 168 Y CB -0.255 37.642 38.460 -0.938 0.000 1.317 168 Y HN 0.035 nan 8.280 nan 0.000 0.540 169 Y N 1.656 121.708 120.300 -0.413 0.000 2.274 169 Y HA -0.138 4.425 4.550 0.022 0.000 0.290 169 Y C 2.024 177.875 175.900 -0.081 0.000 1.145 169 Y CA 1.881 59.846 58.100 -0.226 0.000 1.203 169 Y CB -0.163 38.109 38.460 -0.313 0.000 0.984 169 Y HN 0.209 nan 8.280 nan 0.000 0.533 170 I N -0.427 120.154 120.570 0.018 0.000 2.286 170 I HA -0.294 3.888 4.170 0.019 0.000 0.248 170 I C 1.484 177.546 176.117 -0.092 0.000 1.115 170 I CA 1.572 62.855 61.300 -0.027 0.000 1.392 170 I CB -0.225 37.772 38.000 -0.006 0.000 1.065 170 I HN 0.163 nan 8.210 nan 0.000 0.418 171 D N -0.874 119.458 120.400 -0.112 0.000 2.301 171 D HA -0.031 4.620 4.640 0.019 0.000 0.206 171 D C 1.156 177.077 176.300 -0.631 0.000 0.979 171 D CA 1.187 54.966 54.000 -0.368 0.000 0.874 171 D CB 0.320 40.870 40.800 -0.417 0.000 0.968 171 D HN 0.357 nan 8.370 nan 0.000 0.510 172 Y N -0.262 120.045 120.300 0.012 0.000 2.540 172 Y HA 0.216 4.772 4.550 0.010 0.000 0.257 172 Y C 1.112 176.940 175.900 -0.121 0.000 1.090 172 Y CA -0.501 57.607 58.100 0.013 0.000 1.242 172 Y CB 0.693 39.224 38.460 0.118 0.000 1.325 172 Y HN -0.318 nan 8.280 nan 0.000 0.544 173 R N 0.646 120.975 120.500 -0.285 0.000 3.772 173 R HA -0.364 3.987 4.340 0.019 0.000 0.480 173 R C 1.032 176.996 176.300 -0.561 0.000 0.241 173 R CA 1.964 57.482 56.100 -0.969 0.000 1.508 173 R CB -1.632 28.317 30.300 -0.585 0.000 0.956 173 R HN 0.662 nan 8.270 nan 0.000 0.583 174 N N 0.869 119.434 118.700 -0.225 0.000 2.461 174 N HA 0.206 4.958 4.740 0.019 0.000 0.188 174 N C 0.424 176.017 175.510 0.139 0.000 1.134 174 N CA 0.712 53.863 53.050 0.167 0.000 0.878 174 N CB 0.306 38.902 38.487 0.181 0.000 0.972 174 N HN 0.572 nan 8.380 nan 0.000 0.456 175 A N 1.093 123.966 122.820 0.088 0.000 3.063 175 A HA 0.151 4.482 4.320 0.019 0.000 0.263 175 A C 1.552 179.085 177.584 -0.085 0.000 1.736 175 A CA -0.566 51.495 52.037 0.040 0.000 1.408 175 A CB -0.627 18.426 19.000 0.089 0.000 1.108 175 A HN 0.398 nan 8.150 nan 0.000 0.621 176 R N 0.888 121.264 120.500 -0.207 0.000 2.105 176 R HA -0.205 4.147 4.340 0.019 0.000 0.239 176 R C 2.118 178.249 176.300 -0.281 0.000 1.135 176 R CA 1.673 57.465 56.100 -0.513 0.000 0.967 176 R CB -0.151 29.859 30.300 -0.484 0.000 0.861 176 R HN 0.656 nan 8.270 nan 0.000 0.442 177 A N 0.577 123.302 122.820 -0.158 0.000 1.940 177 A HA -0.259 4.072 4.320 0.019 0.000 0.219 177 A C 2.047 179.552 177.584 -0.131 0.000 1.176 177 A CA 1.629 53.599 52.037 -0.112 0.000 0.631 177 A CB -0.569 18.398 19.000 -0.055 0.000 0.814 177 A HN 0.552 nan 8.150 nan 0.000 0.446 178 Q N -1.985 117.728 119.800 -0.146 0.000 2.119 178 Q HA -0.216 4.135 4.340 0.019 0.000 0.201 178 Q C 1.924 177.637 176.000 -0.479 0.000 0.972 178 Q CA 1.784 57.480 55.803 -0.179 0.000 0.847 178 Q CB -0.333 28.385 28.738 -0.034 0.000 0.903 178 Q HN 0.782 nan 8.270 nan 0.000 0.433 179 Y N 0.268 120.049 120.300 -0.865 0.000 2.181 179 Y HA -0.214 4.344 4.550 0.013 0.000 0.288 179 Y C 1.855 177.512 175.900 -0.405 0.000 1.146 179 Y CA 1.584 59.108 58.100 -0.961 0.000 1.164 179 Y CB -0.471 37.558 38.460 -0.720 0.000 0.982 179 Y HN -0.047 nan 8.280 nan 0.000 0.515 180 V N 1.092 120.707 119.914 -0.498 0.000 2.358 180 V HA -0.282 3.849 4.120 0.019 0.000 0.246 180 V C 2.481 178.477 176.094 -0.163 0.000 1.047 180 V CA 2.213 64.244 62.300 -0.449 0.000 1.035 180 V CB -0.748 30.931 31.823 -0.241 0.000 0.658 180 V HN 0.375 nan 8.190 nan 0.000 0.452 181 K N 0.320 120.697 120.400 -0.039 0.000 2.044 181 K HA -0.245 4.087 4.320 0.019 0.000 0.210 181 K C 1.999 178.671 176.600 0.119 0.000 1.049 181 K CA 2.026 58.395 56.287 0.137 0.000 0.927 181 K CB -0.235 32.298 32.500 0.055 0.000 0.713 181 K HN 0.466 nan 8.250 nan 0.000 0.443 182 N N -0.371 118.308 118.700 -0.035 0.000 2.331 182 N HA -0.154 4.598 4.740 0.019 0.000 0.180 182 N C 1.622 177.066 175.510 -0.108 0.000 1.019 182 N CA 0.791 53.842 53.050 0.001 0.000 0.881 182 N CB -0.074 38.503 38.487 0.151 0.000 0.972 182 N HN 0.318 nan 8.380 nan 0.000 0.435 183 Y N 0.258 120.334 120.300 -0.372 0.000 2.256 183 Y HA -0.208 4.353 4.550 0.018 0.000 0.288 183 Y C 1.574 177.193 175.900 -0.468 0.000 1.155 183 Y CA 1.524 59.332 58.100 -0.486 0.000 1.203 183 Y CB -0.583 37.441 38.460 -0.726 0.000 0.980 183 Y HN 0.035 nan 8.280 nan 0.000 0.530 184 W N 0.928 122.131 121.300 -0.161 0.000 2.465 184 W HA -0.138 4.530 4.660 0.013 0.000 0.268 184 W C 1.725 178.100 176.519 -0.240 0.000 1.242 184 W CA 0.807 58.044 57.345 -0.180 0.000 1.248 184 W CB -0.280 29.192 29.460 0.021 0.000 1.118 184 W HN 0.066 nan 8.180 nan 0.000 0.587 185 N N 0.122 118.721 118.700 -0.168 0.000 2.467 185 N HA 0.031 4.782 4.740 0.019 0.000 0.184 185 N C 1.236 176.518 175.510 -0.381 0.000 1.106 185 N CA 0.890 53.739 53.050 -0.334 0.000 0.892 185 N CB -0.079 37.930 38.487 -0.797 0.000 0.969 185 N HN 0.301 nan 8.380 nan 0.000 0.454 186 L N -0.131 120.833 121.223 -0.432 0.000 2.781 186 L HA 0.234 4.585 4.340 0.019 0.000 0.245 186 L C 0.220 176.777 176.870 -0.521 0.000 1.118 186 L CA 0.004 54.595 54.840 -0.414 0.000 0.918 186 L CB 0.555 42.399 42.059 -0.358 0.000 1.246 186 L HN -0.213 nan 8.230 nan 0.000 0.526 187 V N 1.757 121.237 119.914 -0.723 0.000 2.557 187 V HA -0.158 3.974 4.120 0.019 0.000 0.301 187 V C 0.595 176.243 176.094 -0.742 0.000 1.026 187 V CA 0.444 62.192 62.300 -0.920 0.000 1.137 187 V CB 0.414 31.463 31.823 -1.291 0.000 0.917 187 V HN 0.375 nan 8.190 nan 0.000 0.484 188 N N 3.980 122.383 118.700 -0.497 0.000 2.719 188 N HA 0.124 4.875 4.740 0.019 0.000 0.243 188 N C 0.570 176.016 175.510 -0.106 0.000 1.104 188 N CA -0.459 52.457 53.050 -0.223 0.000 0.981 188 N CB 0.237 38.661 38.487 -0.104 0.000 1.290 188 N HN 0.756 nan 8.380 nan 0.000 0.513 189 W N 1.656 122.959 121.300 0.005 0.000 2.465 189 W HA -0.048 4.623 4.660 0.018 0.000 0.268 189 W C 1.381 177.908 176.519 0.015 0.000 1.242 189 W CA -0.323 57.023 57.345 0.001 0.000 1.248 189 W CB 0.302 29.736 29.460 -0.044 0.000 1.118 189 W HN 0.516 nan 8.180 nan 0.000 0.587 190 D N -0.257 120.277 120.400 0.224 0.000 2.117 190 D HA -0.192 4.459 4.640 0.019 0.000 0.198 190 D C 1.724 178.119 176.300 0.159 0.000 0.982 190 D CA 1.116 55.210 54.000 0.157 0.000 0.828 190 D CB -0.798 40.073 40.800 0.118 0.000 0.967 190 D HN 0.084 nan 8.370 nan 0.000 0.464 191 F N 1.372 121.325 119.950 0.005 0.000 2.113 191 F HA -0.179 4.359 4.527 0.018 0.000 0.297 191 F C 2.103 177.901 175.800 -0.004 0.000 1.103 191 F CA 0.913 58.889 58.000 -0.041 0.000 1.248 191 F CB -0.420 38.505 39.000 -0.125 0.000 0.999 191 F HN -0.210 nan 8.300 nan 0.000 0.475 192 V N 1.017 120.932 119.914 0.002 0.000 2.287 192 V HA -0.357 3.774 4.120 0.019 0.000 0.248 192 V C 2.327 178.423 176.094 0.004 0.000 1.053 192 V CA 2.259 64.557 62.300 -0.003 0.000 1.027 192 V CB -0.927 31.045 31.823 0.247 0.000 0.646 192 V HN 0.383 nan 8.190 nan 0.000 0.447 193 N N 0.100 118.844 118.700 0.073 0.000 2.223 193 N HA -0.154 4.597 4.740 0.019 0.000 0.185 193 N C 1.545 177.051 175.510 -0.006 0.000 1.016 193 N CA 1.475 54.550 53.050 0.042 0.000 0.863 193 N CB -0.390 38.131 38.487 0.057 0.000 0.983 193 N HN 0.499 nan 8.380 nan 0.000 0.429 194 D N 0.580 120.958 120.400 -0.037 0.000 2.117 194 D HA -0.086 4.565 4.640 0.019 0.000 0.197 194 D C 1.454 177.698 176.300 -0.094 0.000 0.987 194 D CA 0.854 54.823 54.000 -0.053 0.000 0.829 194 D CB -0.514 40.261 40.800 -0.041 0.000 0.961 194 D HN 0.441 nan 8.370 nan 0.000 0.460 195 N N -0.029 118.553 118.700 -0.196 0.000 2.120 195 N HA -0.106 4.646 4.740 0.019 0.000 0.188 195 N C 1.940 177.441 175.510 -0.016 0.000 1.024 195 N CA 0.602 53.575 53.050 -0.129 0.000 0.852 195 N CB 0.109 38.498 38.487 -0.163 0.000 1.003 195 N HN -0.039 nan 8.380 nan 0.000 0.424 196 V N 1.583 121.495 119.914 -0.003 0.000 2.255 196 V HA -0.278 3.854 4.120 0.019 0.000 0.247 196 V C 2.449 178.553 176.094 0.016 0.000 1.051 196 V CA 2.069 64.384 62.300 0.024 0.000 1.018 196 V CB -0.972 30.868 31.823 0.027 0.000 0.641 196 V HN 0.368 nan 8.190 nan 0.000 0.445 197 A N -0.407 122.417 122.820 0.007 0.000 1.883 197 A HA -0.286 4.045 4.320 0.019 0.000 0.217 197 A C 2.285 179.877 177.584 0.014 0.000 1.186 197 A CA 2.269 54.312 52.037 0.009 0.000 0.624 197 A CB -0.507 18.497 19.000 0.007 0.000 0.822 197 A HN 0.561 nan 8.150 nan 0.000 0.444 198 K N -0.329 120.079 120.400 0.013 0.000 2.097 198 K HA 0.090 4.422 4.320 0.019 0.000 0.206 198 K C 1.133 177.750 176.600 0.029 0.000 1.049 198 K CA 0.624 56.925 56.287 0.024 0.000 0.933 198 K CB -0.330 32.187 32.500 0.028 0.000 0.717 198 K HN 0.519 nan 8.250 nan 0.000 0.442 199 A N 0.143 122.982 122.820 0.031 0.000 2.296 199 A HA 0.351 4.682 4.320 0.019 0.000 0.264 199 A C 1.279 178.878 177.584 0.026 0.000 1.097 199 A CA 0.132 52.189 52.037 0.034 0.000 0.811 199 A CB 0.309 19.334 19.000 0.042 0.000 1.072 199 A HN 0.330 nan 8.150 nan 0.000 0.495 200 G N -0.432 108.382 108.800 0.023 0.000 2.653 200 G HA2 0.171 4.142 3.960 0.019 0.000 0.212 200 G HA3 0.171 4.142 3.960 0.019 0.000 0.212 200 G C 0.664 175.574 174.900 0.017 0.000 1.138 200 G CA 1.066 46.177 45.100 0.018 0.000 0.782 200 G HN 0.883 nan 8.290 nan 0.000 0.535 201 I N 0.000 120.582 120.570 0.021 0.000 2.984 201 I HA 0.000 4.181 4.170 0.019 0.000 0.288 201 I CA 0.000 61.312 61.300 0.020 0.000 1.566 201 I CB 0.000 38.017 38.000 0.029 0.000 1.214 201 I HN 0.000 nan 8.210 nan 0.000 0.494