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 3gam_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.506 177.584 -0.130 0.000 1.274 1 A CA 0.000 51.962 52.037 -0.126 0.000 0.836 1 A CB 0.000 18.945 19.000 -0.092 0.000 0.831 2 G N 0.087 108.793 108.800 -0.156 0.000 2.725 2 G HA2 0.690 4.522 3.960 -0.215 0.000 0.288 2 G HA3 0.690 4.522 3.960 -0.215 0.000 0.288 2 G C -1.522 173.215 174.900 -0.272 0.000 1.399 2 G CA -0.630 44.352 45.100 -0.197 0.000 0.859 2 G HN 0.153 nan 8.290 nan 0.000 0.479 3 K N 0.328 120.533 120.400 -0.324 0.000 2.375 3 K HA 0.475 4.667 4.320 -0.215 0.000 0.249 3 K C -0.820 175.708 176.600 -0.120 0.000 0.942 3 K CA -0.696 55.363 56.287 -0.381 0.000 0.806 3 K CB 2.819 34.717 32.500 -1.005 0.000 1.227 3 K HN 0.497 nan 8.250 nan 0.000 0.430 4 K N 1.230 121.625 120.400 -0.007 0.000 2.244 4 K HA 0.541 4.732 4.320 -0.215 0.000 0.260 4 K C -0.708 175.993 176.600 0.168 0.000 0.951 4 K CA -0.902 55.426 56.287 0.070 0.000 0.826 4 K CB 2.020 34.554 32.500 0.057 0.000 1.108 4 K HN 0.166 nan 8.250 nan 0.000 0.433 5 V N 3.826 123.829 119.914 0.149 0.000 2.531 5 V HA 0.309 4.300 4.120 -0.215 0.000 0.301 5 V C -1.001 175.132 176.094 0.065 0.000 1.034 5 V CA -1.008 61.377 62.300 0.141 0.000 0.865 5 V CB 1.663 33.572 31.823 0.143 0.000 0.995 5 V HN 0.561 nan 8.190 nan 0.000 0.424 6 L N 6.686 127.930 121.223 0.035 0.000 2.296 6 L HA 0.658 4.869 4.340 -0.215 0.000 0.286 6 L C -0.573 176.224 176.870 -0.123 0.000 1.023 6 L CA 0.169 54.998 54.840 -0.019 0.000 0.812 6 L CB 1.137 43.207 42.059 0.017 0.000 1.223 6 L HN 0.558 nan 8.230 nan 0.000 0.421 7 I N 6.147 126.649 120.570 -0.113 0.000 2.307 7 I HA 0.303 4.345 4.170 -0.215 0.000 0.289 7 I C -0.601 175.402 176.117 -0.190 0.000 1.021 7 I CA -0.782 60.428 61.300 -0.150 0.000 1.224 7 I CB 1.500 39.460 38.000 -0.067 0.000 1.376 7 I HN 0.275 nan 8.210 nan 0.000 0.470 8 V N 7.331 127.017 119.914 -0.380 0.000 2.385 8 V HA 0.190 4.181 4.120 -0.215 0.000 0.269 8 V C -0.603 175.410 176.094 -0.135 0.000 1.043 8 V CA -0.567 61.483 62.300 -0.417 0.000 0.906 8 V CB 0.633 31.906 31.823 -0.916 0.000 0.995 8 V HN 0.489 nan 8.190 nan 0.000 0.467 9 Y N 4.370 124.562 120.300 -0.180 0.000 2.364 9 Y HA 0.738 5.100 4.550 -0.313 0.000 0.340 9 Y C -0.066 175.821 175.900 -0.021 0.000 0.975 9 Y CA -1.190 56.880 58.100 -0.049 0.000 1.089 9 Y CB 1.894 40.345 38.460 -0.015 0.000 1.192 9 Y HN 0.608 nan 8.280 nan 0.000 0.454 10 A N 6.442 129.016 122.820 -0.410 0.000 2.893 10 A HA 0.422 4.613 4.320 -0.215 0.000 0.333 10 A C -1.713 175.760 177.584 -0.185 0.000 1.152 10 A CA -0.350 51.480 52.037 -0.346 0.000 0.782 10 A CB -0.140 18.684 19.000 -0.294 0.000 1.108 10 A HN 0.841 nan 8.150 nan 0.000 0.469 11 H N 0.704 119.467 119.070 -0.512 0.000 2.894 11 H HA 0.312 4.835 4.556 -0.054 0.000 0.367 11 H C 0.043 175.247 175.328 -0.208 0.000 1.144 11 H CA -0.258 55.641 56.048 -0.248 0.000 1.180 11 H CB 2.026 31.652 29.762 -0.227 0.000 1.758 11 H HN 0.492 nan 8.280 nan 0.000 0.541 12 Q N 1.234 120.750 119.800 -0.473 0.000 2.297 12 Q HA -0.027 4.184 4.340 -0.215 0.000 0.204 12 Q C -0.105 175.914 176.000 0.031 0.000 0.962 12 Q CA 0.845 56.393 55.803 -0.426 0.000 0.879 12 Q CB 0.437 28.826 28.738 -0.582 0.000 0.947 12 Q HN 0.350 nan 8.270 nan 0.000 0.462 13 E N -0.044 120.356 120.200 0.334 0.000 2.185 13 E HA 0.195 4.416 4.350 -0.215 0.000 0.261 13 E C -2.219 174.491 176.600 0.184 0.000 0.879 13 E CA -2.701 53.832 56.400 0.220 0.000 0.756 13 E CB 1.246 31.069 29.700 0.204 0.000 1.152 13 E HN -0.197 nan 8.360 nan 0.000 0.416 14 P HA -0.133 nan 4.420 nan 0.000 0.218 14 P C 0.116 177.442 177.300 0.043 0.000 1.148 14 P CA 1.253 64.419 63.100 0.110 0.000 0.822 14 P CB 0.261 32.009 31.700 0.081 0.000 0.784 15 K N -0.103 120.319 120.400 0.037 0.000 2.487 15 K HA 0.070 4.261 4.320 -0.215 0.000 0.192 15 K C 0.944 177.545 176.600 0.001 0.000 1.027 15 K CA 0.015 56.312 56.287 0.016 0.000 1.054 15 K CB -0.212 32.304 32.500 0.026 0.000 0.824 15 K HN 0.255 nan 8.250 nan 0.000 0.510 16 S N -0.290 115.382 115.700 -0.046 0.000 2.608 16 S HA 0.029 4.370 4.470 -0.215 0.000 0.261 16 S C 0.884 175.443 174.600 -0.069 0.000 1.314 16 S CA -0.721 57.403 58.200 -0.128 0.000 0.992 16 S CB 0.392 63.236 63.200 -0.594 0.000 0.935 16 S HN 0.222 nan 8.310 nan 0.000 0.564 17 F N 1.528 121.376 119.950 -0.170 0.000 2.216 17 F HA -0.076 4.398 4.527 -0.089 0.000 0.300 17 F C 2.166 177.892 175.800 -0.123 0.000 1.085 17 F CA 1.677 59.608 58.000 -0.115 0.000 1.326 17 F CB -0.467 38.479 39.000 -0.089 0.000 1.027 17 F HN 0.630 nan 8.300 nan 0.000 0.497 18 N N 0.354 118.983 118.700 -0.119 0.000 2.142 18 N HA -0.140 4.471 4.740 -0.215 0.000 0.186 18 N C 2.135 177.642 175.510 -0.005 0.000 1.023 18 N CA 1.314 54.316 53.050 -0.080 0.000 0.852 18 N CB -0.797 37.714 38.487 0.041 0.000 0.998 18 N HN 0.455 nan 8.380 nan 0.000 0.424 19 G N 0.549 109.346 108.800 -0.006 0.000 2.440 19 G HA2 -0.218 3.613 3.960 -0.215 0.000 0.218 19 G HA3 -0.218 3.613 3.960 -0.215 0.000 0.218 19 G C 1.753 176.562 174.900 -0.152 0.000 1.154 19 G CA 0.905 45.987 45.100 -0.031 0.000 0.767 19 G HN 0.246 nan 8.290 nan 0.000 0.552 20 S N 0.385 115.980 115.700 -0.175 0.000 2.368 20 S HA -0.011 4.330 4.470 -0.215 0.000 0.225 20 S C 2.289 176.768 174.600 -0.202 0.000 1.030 20 S CA 0.856 58.941 58.200 -0.192 0.000 0.999 20 S CB -0.227 62.837 63.200 -0.226 0.000 0.844 20 S HN 0.319 nan 8.310 nan 0.000 0.459 21 L N 1.306 122.356 121.223 -0.289 0.000 2.093 21 L HA -0.065 4.146 4.340 -0.215 0.000 0.208 21 L C 2.710 179.613 176.870 0.056 0.000 1.085 21 L CA 1.038 55.789 54.840 -0.147 0.000 0.755 21 L CB -0.435 41.382 42.059 -0.403 0.000 0.904 21 L HN 0.225 nan 8.230 nan 0.000 0.435 22 K N 0.620 120.972 120.400 -0.080 0.000 2.057 22 K HA -0.171 4.020 4.320 -0.215 0.000 0.206 22 K C 1.732 178.253 176.600 -0.132 0.000 1.050 22 K CA 1.492 57.699 56.287 -0.133 0.000 0.935 22 K CB -0.159 32.038 32.500 -0.505 0.000 0.715 22 K HN 0.280 nan 8.250 nan 0.000 0.439 23 N N 0.958 119.563 118.700 -0.158 0.000 2.166 23 N HA -0.128 4.484 4.740 -0.215 0.000 0.186 23 N C 1.845 177.304 175.510 -0.086 0.000 1.019 23 N CA 0.772 53.748 53.050 -0.122 0.000 0.856 23 N CB -0.377 38.041 38.487 -0.116 0.000 0.993 23 N HN -0.014 nan 8.380 nan 0.000 0.426 24 V N 1.209 121.085 119.914 -0.064 0.000 2.427 24 V HA -0.156 3.835 4.120 -0.215 0.000 0.248 24 V C 2.218 178.224 176.094 -0.146 0.000 1.051 24 V CA 1.705 63.958 62.300 -0.079 0.000 1.048 24 V CB -0.676 31.123 31.823 -0.039 0.000 0.666 24 V HN 0.293 nan 8.190 nan 0.000 0.456 25 A N -0.511 122.234 122.820 -0.125 0.000 1.858 25 A HA -0.164 4.027 4.320 -0.215 0.000 0.216 25 A C 2.361 179.861 177.584 -0.140 0.000 1.190 25 A CA 2.078 53.990 52.037 -0.208 0.000 0.617 25 A CB -0.816 18.165 19.000 -0.033 0.000 0.827 25 A HN 0.315 nan 8.150 nan 0.000 0.443 26 V N 0.916 120.774 119.914 -0.092 0.000 2.250 26 V HA -0.333 3.658 4.120 -0.215 0.000 0.250 26 V C 2.300 178.351 176.094 -0.072 0.000 1.060 26 V CA 2.558 64.813 62.300 -0.075 0.000 1.030 26 V CB -0.943 30.834 31.823 -0.077 0.000 0.643 26 V HN 0.535 nan 8.190 nan 0.000 0.445 27 D N -0.589 119.764 120.400 -0.079 0.000 2.092 27 D HA -0.187 4.324 4.640 -0.215 0.000 0.193 27 D C 2.221 178.477 176.300 -0.072 0.000 0.994 27 D CA 1.696 55.656 54.000 -0.068 0.000 0.828 27 D CB -0.269 40.490 40.800 -0.068 0.000 0.963 27 D HN 0.522 nan 8.370 nan 0.000 0.450 28 E N 0.584 120.721 120.200 -0.104 0.000 2.072 28 E HA -0.077 4.144 4.350 -0.215 0.000 0.191 28 E C 2.225 178.778 176.600 -0.079 0.000 0.985 28 E CA 0.749 57.083 56.400 -0.110 0.000 0.801 28 E CB -0.415 29.175 29.700 -0.182 0.000 0.750 28 E HN 0.252 nan 8.360 nan 0.000 0.452 29 L N 0.005 121.180 121.223 -0.079 0.000 2.109 29 L HA -0.084 4.127 4.340 -0.215 0.000 0.207 29 L C 2.647 179.518 176.870 0.002 0.000 1.086 29 L CA 1.256 56.089 54.840 -0.012 0.000 0.760 29 L CB -0.591 41.466 42.059 -0.002 0.000 0.910 29 L HN 0.160 nan 8.230 nan 0.000 0.437 30 S N 0.109 115.797 115.700 -0.020 0.000 2.368 30 S HA -0.239 4.102 4.470 -0.215 0.000 0.225 30 S C 2.241 176.829 174.600 -0.019 0.000 1.030 30 S CA 1.278 59.467 58.200 -0.017 0.000 0.999 30 S CB -0.218 62.967 63.200 -0.025 0.000 0.844 30 S HN 0.328 nan 8.310 nan 0.000 0.459 31 R N 0.362 120.846 120.500 -0.026 0.000 2.127 31 R HA -0.054 4.157 4.340 -0.215 0.000 0.238 31 R C 2.066 178.355 176.300 -0.019 0.000 1.134 31 R CA 1.715 57.800 56.100 -0.025 0.000 0.975 31 R CB -0.280 30.001 30.300 -0.032 0.000 0.865 31 R HN 0.563 nan 8.270 nan 0.000 0.447 32 Q N -1.107 118.687 119.800 -0.010 0.000 2.482 32 Q HA 0.074 4.286 4.340 -0.215 0.000 0.209 32 Q C 0.749 176.737 176.000 -0.020 0.000 0.961 32 Q CA 0.550 56.351 55.803 -0.004 0.000 0.945 32 Q CB 0.643 29.402 28.738 0.035 0.000 1.012 32 Q HN 0.665 nan 8.270 nan 0.000 0.515 33 G N 0.188 108.975 108.800 -0.022 0.000 2.141 33 G HA2 -0.282 3.550 3.960 -0.215 0.000 0.242 33 G HA3 -0.282 3.550 3.960 -0.215 0.000 0.242 33 G C 0.195 175.070 174.900 -0.041 0.000 0.982 33 G CA -0.159 44.920 45.100 -0.034 0.000 0.662 33 G HN 0.382 nan 8.290 nan 0.000 0.527 34 C N 1.065 120.353 119.300 -0.021 0.000 2.657 34 C HA 0.567 4.898 4.460 -0.215 0.000 0.404 34 C C 1.384 176.372 174.990 -0.003 0.000 1.291 34 C CA 0.328 59.337 59.018 -0.015 0.000 2.218 34 C CB 0.578 28.364 27.740 0.076 0.000 2.687 34 C HN 0.536 nan 8.230 nan 0.000 0.634 35 T N 2.564 117.116 114.554 -0.003 0.000 2.779 35 T HA 0.404 4.625 4.350 -0.215 0.000 0.296 35 T C -0.161 174.558 174.700 0.031 0.000 0.938 35 T CA -0.024 62.081 62.100 0.009 0.000 1.119 35 T CB 0.328 69.198 68.868 0.005 0.000 0.891 35 T HN 0.470 nan 8.240 nan 0.000 0.526 36 V N 3.914 123.841 119.914 0.022 0.000 2.604 36 V HA 0.649 4.640 4.120 -0.215 0.000 0.305 36 V C 0.064 176.168 176.094 0.017 0.000 1.043 36 V CA -0.732 61.581 62.300 0.022 0.000 0.888 36 V CB 2.411 34.237 31.823 0.006 0.000 0.995 36 V HN 0.947 nan 8.190 nan 0.000 0.429 37 T N 3.134 117.699 114.554 0.019 0.000 2.912 37 T HA 0.649 4.870 4.350 -0.215 0.000 0.299 37 T C -0.972 173.732 174.700 0.007 0.000 1.052 37 T CA -0.474 61.639 62.100 0.022 0.000 0.996 37 T CB 1.995 70.889 68.868 0.042 0.000 1.070 37 T HN 0.353 nan 8.240 nan 0.000 0.465 38 V N 2.168 122.086 119.914 0.007 0.000 2.540 38 V HA 0.507 4.498 4.120 -0.215 0.000 0.302 38 V C -0.133 175.978 176.094 0.028 0.000 1.035 38 V CA -0.769 61.528 62.300 -0.005 0.000 0.873 38 V CB 2.123 33.929 31.823 -0.028 0.000 0.992 38 V HN 0.956 nan 8.190 nan 0.000 0.428 39 S N 3.002 118.711 115.700 0.015 0.000 2.434 39 S HA 0.203 4.544 4.470 -0.215 0.000 0.318 39 S C -0.214 174.423 174.600 0.062 0.000 1.062 39 S CA -0.340 57.882 58.200 0.036 0.000 1.116 39 S CB 0.197 63.399 63.200 0.003 0.000 0.977 39 S HN 0.811 nan 8.310 nan 0.000 0.480 40 D N 4.164 124.648 120.400 0.140 0.000 2.483 40 D HA 0.159 4.670 4.640 -0.215 0.000 0.220 40 D C 1.205 177.593 176.300 0.147 0.000 1.173 40 D CA -0.288 53.861 54.000 0.249 0.000 0.964 40 D CB 0.126 41.100 40.800 0.290 0.000 1.046 40 D HN 0.413 nan 8.370 nan 0.000 0.517 41 L N 2.743 123.972 121.223 0.010 0.000 2.042 41 L HA -0.252 3.959 4.340 -0.215 0.000 0.210 41 L C 1.651 178.530 176.870 0.015 0.000 1.076 41 L CA 1.149 55.956 54.840 -0.057 0.000 0.749 41 L CB -0.532 41.352 42.059 -0.292 0.000 0.893 41 L HN 0.437 nan 8.230 nan 0.000 0.432 42 Y N -0.060 120.267 120.300 0.045 0.000 2.200 42 Y HA -0.163 4.252 4.550 -0.225 0.000 0.290 42 Y C 2.678 178.633 175.900 0.093 0.000 1.137 42 Y CA 1.136 59.271 58.100 0.058 0.000 1.163 42 Y CB -0.670 37.794 38.460 0.007 0.000 0.988 42 Y HN 0.108 nan 8.280 nan 0.000 0.518 43 A N -0.290 122.690 122.820 0.267 0.000 2.019 43 A HA -0.187 4.004 4.320 -0.215 0.000 0.219 43 A C 2.027 179.712 177.584 0.168 0.000 1.164 43 A CA 1.704 53.859 52.037 0.197 0.000 0.644 43 A CB -0.764 18.347 19.000 0.185 0.000 0.805 43 A HN 0.485 nan 8.150 nan 0.000 0.449 44 M N -1.339 118.370 119.600 0.181 0.000 2.618 44 M HA 0.075 4.426 4.480 -0.215 0.000 0.240 44 M C 0.708 177.113 176.300 0.175 0.000 1.123 44 M CA 0.287 55.695 55.300 0.181 0.000 1.060 44 M CB -0.188 32.553 32.600 0.233 0.000 1.535 44 M HN 0.437 nan 8.290 nan 0.000 0.507 45 N N 1.194 119.999 118.700 0.174 0.000 2.708 45 N HA -0.245 4.366 4.740 -0.215 0.000 0.251 45 N C -0.644 174.948 175.510 0.136 0.000 1.017 45 N CA 0.143 53.282 53.050 0.148 0.000 0.742 45 N CB -1.201 37.349 38.487 0.105 0.000 0.943 45 N HN 0.326 nan 8.380 nan 0.000 0.539 46 F N 0.945 120.916 119.950 0.035 0.000 2.623 46 F HA -0.015 4.386 4.527 -0.211 0.000 0.386 46 F C 1.048 176.862 175.800 0.025 0.000 1.068 46 F CA 0.157 58.180 58.000 0.039 0.000 1.265 46 F CB 0.419 39.450 39.000 0.053 0.000 1.026 46 F HN 0.250 nan 8.300 nan 0.000 0.568 47 E N 8.332 128.153 120.200 -0.632 0.000 2.217 47 E HA 0.207 4.429 4.350 -0.215 0.000 0.279 47 E C -2.252 174.161 176.600 -0.311 0.000 1.068 47 E CA -1.799 54.368 56.400 -0.389 0.000 0.882 47 E CB 1.048 30.523 29.700 -0.375 0.000 1.039 47 E HN 0.291 nan 8.360 nan 0.000 0.418 48 P HA 0.070 nan 4.420 nan 0.000 0.239 48 P C -0.609 176.692 177.300 0.002 0.000 1.188 48 P CA 0.331 63.471 63.100 0.068 0.000 0.794 48 P CB 0.405 32.153 31.700 0.079 0.000 0.937 49 R N 0.659 121.131 120.500 -0.046 0.000 2.390 49 R HA 0.558 4.769 4.340 -0.215 0.000 0.291 49 R C 0.151 176.387 176.300 -0.108 0.000 1.070 49 R CA -0.536 55.523 56.100 -0.068 0.000 1.014 49 R CB 0.568 30.835 30.300 -0.054 0.000 1.007 49 R HN -0.064 nan 8.270 nan 0.000 0.466 50 A N 2.722 125.407 122.820 -0.224 0.000 2.527 50 A HA 0.288 4.479 4.320 -0.215 0.000 0.313 50 A C 0.220 177.655 177.584 -0.249 0.000 1.410 50 A CA -0.314 51.404 52.037 -0.532 0.000 1.060 50 A CB -0.155 18.138 19.000 -1.178 0.000 1.137 50 A HN 0.801 nan 8.150 nan 0.000 0.542 51 T N -1.447 113.164 114.554 0.095 0.000 2.858 51 T HA 0.490 4.712 4.350 -0.215 0.000 0.285 51 T C 0.467 175.279 174.700 0.185 0.000 1.052 51 T CA 0.048 62.219 62.100 0.119 0.000 1.009 51 T CB 1.308 70.162 68.868 -0.025 0.000 1.241 51 T HN 0.390 nan 8.240 nan 0.000 0.542 52 D N -0.293 119.919 120.400 -0.315 0.000 2.348 52 D HA -0.062 4.449 4.640 -0.215 0.000 0.216 52 D C 1.337 177.551 176.300 -0.144 0.000 0.970 52 D CA 0.638 54.336 54.000 -0.504 0.000 0.889 52 D CB -0.319 39.877 40.800 -1.007 0.000 0.912 52 D HN 0.640 nan 8.370 nan 0.000 0.524 53 K N 0.033 120.380 120.400 -0.087 0.000 2.442 53 K HA -0.096 4.095 4.320 -0.215 0.000 0.198 53 K C 0.556 177.160 176.600 0.005 0.000 1.044 53 K CA 0.952 57.214 56.287 -0.042 0.000 0.948 53 K CB 0.036 32.508 32.500 -0.047 0.000 0.762 53 K HN 0.160 nan 8.250 nan 0.000 0.472 54 D N 0.388 120.832 120.400 0.074 0.000 2.355 54 D HA 0.032 4.543 4.640 -0.215 0.000 0.218 54 D C -0.063 176.264 176.300 0.046 0.000 1.004 54 D CA 0.657 54.709 54.000 0.087 0.000 0.880 54 D CB 0.133 41.060 40.800 0.211 0.000 0.911 54 D HN 0.089 nan 8.370 nan 0.000 0.528 55 I N 0.371 120.966 120.570 0.042 0.000 2.406 55 I HA 0.155 4.196 4.170 -0.215 0.000 0.290 55 I C 0.582 176.702 176.117 0.005 0.000 0.999 55 I CA -0.610 60.705 61.300 0.025 0.000 1.124 55 I CB 1.941 39.975 38.000 0.057 0.000 1.289 55 I HN -0.257 nan 8.210 nan 0.000 0.441 56 T N 1.889 116.440 114.554 -0.005 0.000 2.927 56 T HA 0.854 5.075 4.350 -0.215 0.000 0.281 56 T C 0.657 175.350 174.700 -0.011 0.000 0.998 56 T CA 0.081 62.173 62.100 -0.012 0.000 1.019 56 T CB 1.583 70.441 68.868 -0.017 0.000 1.061 56 T HN 1.204 nan 8.240 nan 0.000 0.518 57 G N 1.367 110.159 108.800 -0.013 0.000 2.527 57 G HA2 -0.008 3.823 3.960 -0.215 0.000 0.262 57 G HA3 -0.008 3.823 3.960 -0.215 0.000 0.262 57 G C 0.094 174.990 174.900 -0.007 0.000 1.153 57 G CA 0.488 45.581 45.100 -0.012 0.000 0.954 57 G HN 2.101 nan 8.290 nan 0.000 0.552 58 T N -1.395 113.157 114.554 -0.003 0.000 2.907 58 T HA 0.719 4.940 4.350 -0.215 0.000 0.292 58 T C -0.075 174.635 174.700 0.017 0.000 1.043 58 T CA -0.649 61.454 62.100 0.005 0.000 1.003 58 T CB 1.934 70.803 68.868 0.002 0.000 1.084 58 T HN 0.917 nan 8.240 nan 0.000 0.483 59 L N 2.711 123.954 121.223 0.034 0.000 2.349 59 L HA 0.349 4.560 4.340 -0.215 0.000 0.275 59 L C 1.824 178.722 176.870 0.047 0.000 1.115 59 L CA -0.754 54.125 54.840 0.064 0.000 0.820 59 L CB 1.325 43.457 42.059 0.121 0.000 1.135 59 L HN 1.034 nan 8.230 nan 0.000 0.445 60 S N 1.554 117.275 115.700 0.034 0.000 2.641 60 S HA -0.115 4.226 4.470 -0.215 0.000 0.239 60 S C 0.609 175.223 174.600 0.023 0.000 0.972 60 S CA 0.677 58.885 58.200 0.014 0.000 0.954 60 S CB -0.477 62.718 63.200 -0.008 0.000 0.767 60 S HN 0.834 nan 8.310 nan 0.000 0.539 61 N N 0.326 119.055 118.700 0.048 0.000 3.866 61 N HA 0.122 4.733 4.740 -0.215 0.000 0.151 61 N C -3.040 172.522 175.510 0.086 0.000 1.455 61 N CA -0.847 52.235 53.050 0.053 0.000 1.007 61 N CB 0.805 39.316 38.487 0.039 0.000 1.739 61 N HN 0.034 nan 8.380 nan 0.000 0.709 62 P HA 0.084 nan 4.420 nan 0.000 0.252 62 P C 0.501 177.845 177.300 0.074 0.000 1.265 62 P CA 0.462 63.611 63.100 0.081 0.000 0.775 62 P CB 0.663 32.390 31.700 0.045 0.000 1.128 63 E N -0.008 120.233 120.200 0.068 0.000 2.030 63 E HA 0.051 4.272 4.350 -0.215 0.000 0.189 63 E C 0.617 177.261 176.600 0.074 0.000 0.974 63 E CA 0.804 57.238 56.400 0.057 0.000 0.807 63 E CB -0.240 29.484 29.700 0.040 0.000 0.771 63 E HN 0.098 nan 8.360 nan 0.000 0.451 64 V N 2.531 122.493 119.914 0.081 0.000 2.357 64 V HA 0.193 4.184 4.120 -0.215 0.000 0.284 64 V C -0.624 175.551 176.094 0.136 0.000 1.018 64 V CA -0.765 61.590 62.300 0.092 0.000 0.841 64 V CB 1.067 32.920 31.823 0.051 0.000 0.991 64 V HN 0.043 nan 8.190 nan 0.000 0.437 65 F N 5.778 125.747 119.950 0.033 0.000 2.445 65 F HA 0.448 4.846 4.527 -0.216 0.000 0.359 65 F C 0.343 176.181 175.800 0.063 0.000 1.101 65 F CA -0.186 57.842 58.000 0.046 0.000 1.177 65 F CB 0.531 39.563 39.000 0.054 0.000 1.110 65 F HN 0.521 nan 8.300 nan 0.000 0.522 66 N N 6.111 124.436 118.700 -0.626 0.000 2.524 66 N HA 0.022 4.633 4.740 -0.215 0.000 0.261 66 N C 0.330 175.399 175.510 -0.735 0.000 0.998 66 N CA -0.337 52.423 53.050 -0.483 0.000 0.915 66 N CB 0.555 38.915 38.487 -0.212 0.000 1.187 66 N HN 0.787 nan 8.380 nan 0.000 0.507 67 Y N 3.744 123.587 120.300 -0.763 0.000 2.097 67 Y HA -0.064 4.357 4.550 -0.215 0.000 0.282 67 Y C 2.050 177.825 175.900 -0.207 0.000 1.152 67 Y CA 2.638 60.425 58.100 -0.521 0.000 1.136 67 Y CB -0.318 38.053 38.460 -0.147 0.000 0.975 67 Y HN 0.637 nan 8.280 nan 0.000 0.498 68 G N -1.014 107.746 108.800 -0.067 0.000 2.422 68 G HA2 -0.220 3.611 3.960 -0.215 0.000 0.218 68 G HA3 -0.220 3.611 3.960 -0.215 0.000 0.218 68 G C 1.683 176.550 174.900 -0.055 0.000 1.146 68 G CA 1.290 46.376 45.100 -0.022 0.000 0.769 68 G HN 0.380 nan 8.290 nan 0.000 0.547 69 V N 0.458 120.320 119.914 -0.087 0.000 2.346 69 V HA -0.073 3.918 4.120 -0.215 0.000 0.244 69 V C 2.729 178.784 176.094 -0.064 0.000 1.037 69 V CA 1.697 63.980 62.300 -0.028 0.000 1.029 69 V CB -0.215 31.578 31.823 -0.050 0.000 0.663 69 V HN 0.316 nan 8.190 nan 0.000 0.454 70 E N 0.596 120.696 120.200 -0.167 0.000 2.153 70 E HA -0.184 4.037 4.350 -0.215 0.000 0.194 70 E C 2.328 178.858 176.600 -0.117 0.000 0.988 70 E CA 1.995 58.321 56.400 -0.122 0.000 0.811 70 E CB -0.321 29.321 29.700 -0.096 0.000 0.746 70 E HN 0.815 nan 8.360 nan 0.000 0.466 71 T N -2.590 111.833 114.554 -0.218 0.000 3.009 71 T HA -0.068 4.153 4.350 -0.215 0.000 0.258 71 T C 1.880 176.581 174.700 0.001 0.000 1.063 71 T CA 0.914 62.903 62.100 -0.186 0.000 1.139 71 T CB -0.345 68.273 68.868 -0.416 0.000 0.890 71 T HN 0.301 nan 8.240 nan 0.000 0.471 72 H N 1.147 120.155 119.070 -0.103 0.000 2.290 72 H HA -0.075 4.353 4.556 -0.215 0.000 0.298 72 H C 2.128 177.465 175.328 0.015 0.000 1.087 72 H CA 1.464 57.480 56.048 -0.053 0.000 1.291 72 H CB 0.154 29.878 29.762 -0.063 0.000 1.369 72 H HN 0.247 nan 8.280 nan 0.000 0.492 73 E N 0.454 120.615 120.200 -0.064 0.000 2.152 73 E HA -0.078 4.143 4.350 -0.215 0.000 0.192 73 E C 2.305 178.872 176.600 -0.054 0.000 0.983 73 E CA 0.763 57.081 56.400 -0.137 0.000 0.818 73 E CB -0.254 29.380 29.700 -0.110 0.000 0.758 73 E HN 0.569 nan 8.360 nan 0.000 0.467 74 A N 0.612 123.425 122.820 -0.013 0.000 1.930 74 A HA -0.193 3.998 4.320 -0.215 0.000 0.217 74 A C 2.117 179.700 177.584 -0.001 0.000 1.175 74 A CA 1.253 53.283 52.037 -0.011 0.000 0.627 74 A CB -0.727 18.268 19.000 -0.007 0.000 0.815 74 A HN 0.323 nan 8.150 nan 0.000 0.443 75 Y N 0.926 121.198 120.300 -0.046 0.000 2.070 75 Y HA -0.226 4.195 4.550 -0.215 0.000 0.280 75 Y C 2.226 178.113 175.900 -0.022 0.000 1.148 75 Y CA 2.364 60.449 58.100 -0.025 0.000 1.125 75 Y CB -0.341 38.127 38.460 0.014 0.000 0.975 75 Y HN 0.241 nan 8.280 nan 0.000 0.492 76 K N -0.225 120.163 120.400 -0.020 0.000 2.160 76 K HA -0.218 3.973 4.320 -0.215 0.000 0.206 76 K C 1.592 178.092 176.600 -0.166 0.000 1.047 76 K CA 1.846 58.070 56.287 -0.104 0.000 0.930 76 K CB -0.212 32.258 32.500 -0.049 0.000 0.720 76 K HN 0.555 nan 8.250 nan 0.000 0.450 77 Q N 0.325 120.043 119.800 -0.138 0.000 2.222 77 Q HA 0.131 4.342 4.340 -0.215 0.000 0.206 77 Q C -0.706 175.217 176.000 -0.128 0.000 0.877 77 Q CA -0.166 55.568 55.803 -0.115 0.000 0.958 77 Q CB 0.565 29.255 28.738 -0.079 0.000 1.075 77 Q HN 0.164 nan 8.270 nan 0.000 0.483 78 R N -0.084 120.298 120.500 -0.196 0.000 3.405 78 R HA -0.161 4.050 4.340 -0.215 0.000 0.258 78 R C 0.357 176.594 176.300 -0.106 0.000 1.030 78 R CA 0.760 56.752 56.100 -0.181 0.000 0.691 78 R CB -2.323 27.884 30.300 -0.155 0.000 1.093 78 R HN 0.006 nan 8.270 nan 0.000 0.448 79 S N -0.011 115.640 115.700 -0.082 0.000 2.651 79 S HA 0.345 4.686 4.470 -0.215 0.000 0.246 79 S C 0.296 174.878 174.600 -0.030 0.000 1.039 79 S CA -0.632 57.539 58.200 -0.048 0.000 1.013 79 S CB 0.351 63.529 63.200 -0.038 0.000 0.861 79 S HN 0.287 nan 8.310 nan 0.000 0.485 80 L N 2.162 123.367 121.223 -0.029 0.000 2.418 80 L HA 0.579 4.790 4.340 -0.215 0.000 0.265 80 L C 0.855 177.716 176.870 -0.016 0.000 1.143 80 L CA -0.779 54.055 54.840 -0.010 0.000 0.809 80 L CB 0.780 42.845 42.059 0.010 0.000 1.124 80 L HN 0.275 nan 8.230 nan 0.000 0.456 81 A N 1.138 123.953 122.820 -0.009 0.000 2.520 81 A HA 0.128 4.319 4.320 -0.215 0.000 0.235 81 A C 1.209 178.783 177.584 -0.018 0.000 1.065 81 A CA 0.350 52.378 52.037 -0.016 0.000 0.764 81 A CB 0.247 19.235 19.000 -0.021 0.000 1.002 81 A HN 0.907 nan 8.150 nan 0.000 0.502 82 S N 0.742 116.434 115.700 -0.014 0.000 2.428 82 S HA -0.154 4.187 4.470 -0.215 0.000 0.230 82 S C 1.228 175.834 174.600 0.010 0.000 1.014 82 S CA 1.119 59.316 58.200 -0.005 0.000 0.957 82 S CB -0.438 62.762 63.200 -0.000 0.000 0.784 82 S HN 0.856 nan 8.310 nan 0.000 0.499 83 D N 2.698 123.102 120.400 0.007 0.000 2.123 83 D HA -0.158 4.353 4.640 -0.215 0.000 0.196 83 D C 1.872 178.225 176.300 0.088 0.000 0.992 83 D CA 1.127 55.157 54.000 0.050 0.000 0.833 83 D CB -0.774 40.008 40.800 -0.030 0.000 0.954 83 D HN 0.523 nan 8.370 nan 0.000 0.455 84 I N 1.116 121.698 120.570 0.020 0.000 2.142 84 I HA -0.258 3.783 4.170 -0.215 0.000 0.240 84 I C 2.704 178.773 176.117 -0.079 0.000 1.078 84 I CA 2.017 63.305 61.300 -0.019 0.000 1.343 84 I CB -0.738 37.241 38.000 -0.035 0.000 1.046 84 I HN 0.214 nan 8.210 nan 0.000 0.405 85 T N -2.446 112.073 114.554 -0.058 0.000 2.915 85 T HA -0.132 4.089 4.350 -0.215 0.000 0.269 85 T C 1.479 176.151 174.700 -0.047 0.000 1.071 85 T CA 1.145 63.198 62.100 -0.078 0.000 1.132 85 T CB -0.381 68.457 68.868 -0.051 0.000 0.878 85 T HN 0.187 nan 8.240 nan 0.000 0.479 86 D N 1.482 121.883 120.400 0.001 0.000 2.104 86 D HA -0.085 4.426 4.640 -0.215 0.000 0.194 86 D C 2.356 178.685 176.300 0.049 0.000 0.994 86 D CA 1.109 55.132 54.000 0.039 0.000 0.830 86 D CB -0.199 40.647 40.800 0.075 0.000 0.959 86 D HN 0.410 nan 8.370 nan 0.000 0.452 87 E N 0.720 120.946 120.200 0.043 0.000 2.077 87 E HA -0.142 4.079 4.350 -0.215 0.000 0.193 87 E C 2.172 178.754 176.600 -0.030 0.000 0.989 87 E CA 0.679 57.111 56.400 0.053 0.000 0.800 87 E CB -0.309 29.355 29.700 -0.061 0.000 0.746 87 E HN 0.497 nan 8.360 nan 0.000 0.452 88 Q N 0.501 120.162 119.800 -0.231 0.000 2.170 88 Q HA -0.117 4.094 4.340 -0.215 0.000 0.203 88 Q C 2.203 178.177 176.000 -0.043 0.000 0.976 88 Q CA 1.162 56.689 55.803 -0.461 0.000 0.858 88 Q CB -0.107 27.979 28.738 -1.087 0.000 0.907 88 Q HN 0.131 nan 8.270 nan 0.000 0.433 89 K N 1.434 121.836 120.400 0.005 0.000 2.057 89 K HA -0.190 4.001 4.320 -0.215 0.000 0.207 89 K C 1.712 178.393 176.600 0.134 0.000 1.049 89 K CA 1.326 57.667 56.287 0.090 0.000 0.931 89 K CB 0.123 32.658 32.500 0.059 0.000 0.714 89 K HN 0.031 nan 8.250 nan 0.000 0.440 90 K N 0.138 120.619 120.400 0.136 0.000 2.097 90 K HA -0.103 4.088 4.320 -0.215 0.000 0.206 90 K C 2.012 178.742 176.600 0.217 0.000 1.049 90 K CA 1.399 57.782 56.287 0.161 0.000 0.933 90 K CB -0.008 32.593 32.500 0.167 0.000 0.717 90 K HN -0.012 nan 8.250 nan 0.000 0.442 91 V N 1.369 121.462 119.914 0.299 0.000 2.379 91 V HA -0.199 3.793 4.120 -0.215 0.000 0.245 91 V C 2.418 178.712 176.094 0.334 0.000 1.044 91 V CA 1.572 64.109 62.300 0.395 0.000 1.036 91 V CB -0.469 31.706 31.823 0.588 0.000 0.664 91 V HN 0.317 nan 8.190 nan 0.000 0.453 92 R N 0.493 121.210 120.500 0.363 0.000 2.091 92 R HA -0.220 3.991 4.340 -0.215 0.000 0.238 92 R C 2.084 178.479 176.300 0.158 0.000 1.136 92 R CA 2.146 58.399 56.100 0.254 0.000 0.959 92 R CB -0.202 30.283 30.300 0.308 0.000 0.856 92 R HN 0.615 nan 8.270 nan 0.000 0.437 93 E N 0.079 120.371 120.200 0.153 0.000 2.358 93 E HA 0.037 4.258 4.350 -0.215 0.000 0.195 93 E C 0.203 176.870 176.600 0.111 0.000 1.010 93 E CA 0.318 56.784 56.400 0.109 0.000 0.856 93 E CB 0.198 29.953 29.700 0.092 0.000 0.795 93 E HN 0.390 nan 8.360 nan 0.000 0.504 94 A N 1.307 124.215 122.820 0.147 0.000 2.371 94 A HA 0.040 4.231 4.320 -0.215 0.000 0.257 94 A C 0.374 178.061 177.584 0.172 0.000 1.089 94 A CA -0.284 51.847 52.037 0.158 0.000 0.794 94 A CB 0.424 19.533 19.000 0.181 0.000 1.029 94 A HN 0.006 nan 8.150 nan 0.000 0.488 95 D N -0.148 120.370 120.400 0.198 0.000 2.355 95 D HA 0.134 4.645 4.640 -0.215 0.000 0.206 95 D C -0.285 176.204 176.300 0.315 0.000 1.010 95 D CA 0.720 54.864 54.000 0.240 0.000 0.875 95 D CB 0.429 41.369 40.800 0.233 0.000 0.966 95 D HN 0.318 nan 8.370 nan 0.000 0.512 96 L N 0.767 122.166 121.223 0.292 0.000 2.455 96 L HA 0.366 4.577 4.340 -0.215 0.000 0.264 96 L C -1.588 175.332 176.870 0.083 0.000 0.968 96 L CA -0.801 54.142 54.840 0.172 0.000 0.827 96 L CB 2.458 44.545 42.059 0.047 0.000 1.317 96 L HN -0.355 nan 8.230 nan 0.000 0.407 97 V N 6.202 126.110 119.914 -0.010 0.000 2.378 97 V HA 0.522 4.513 4.120 -0.215 0.000 0.288 97 V C -0.024 175.846 176.094 -0.372 0.000 1.016 97 V CA -0.385 61.772 62.300 -0.240 0.000 0.840 97 V CB 1.437 33.067 31.823 -0.321 0.000 0.994 97 V HN 0.615 nan 8.190 nan 0.000 0.431 98 I N 4.931 125.286 120.570 -0.357 0.000 2.377 98 I HA 0.492 4.533 4.170 -0.215 0.000 0.293 98 I C -0.935 174.948 176.117 -0.390 0.000 0.987 98 I CA -0.302 60.867 61.300 -0.219 0.000 1.185 98 I CB 1.617 39.600 38.000 -0.027 0.000 1.341 98 I HN 0.423 nan 8.210 nan 0.000 0.455 99 F N 4.270 124.201 119.950 -0.033 0.000 2.411 99 F HA 0.408 4.801 4.527 -0.222 0.000 0.352 99 F C 0.186 176.062 175.800 0.127 0.000 1.123 99 F CA -0.668 57.342 58.000 0.017 0.000 1.044 99 F CB 1.475 40.501 39.000 0.043 0.000 1.135 99 F HN 0.346 nan 8.300 nan 0.000 0.461 100 Q N 5.620 125.587 119.800 0.279 0.000 2.341 100 Q HA 0.632 4.843 4.340 -0.215 0.000 0.268 100 Q C -1.617 174.528 176.000 0.241 0.000 1.013 100 Q CA -0.578 55.311 55.803 0.143 0.000 0.798 100 Q CB 0.951 29.794 28.738 0.176 0.000 1.253 100 Q HN 0.518 nan 8.270 nan 0.000 0.457 101 F N 1.774 121.694 119.950 -0.050 0.000 2.678 101 F HA 0.798 5.201 4.527 -0.207 0.000 0.308 101 F C -2.917 172.831 175.800 -0.086 0.000 1.118 101 F CA -2.351 55.592 58.000 -0.096 0.000 0.959 101 F CB 1.173 40.080 39.000 -0.155 0.000 1.305 101 F HN 0.293 nan 8.300 nan 0.000 0.443 102 P HA 0.190 nan 4.420 nan 0.000 0.279 102 P C -0.706 176.657 177.300 0.105 0.000 1.239 102 P CA -0.179 62.935 63.100 0.022 0.000 0.789 102 P CB 1.838 33.626 31.700 0.146 0.000 0.933 103 L N 4.407 125.652 121.223 0.037 0.000 2.513 103 L HA 0.097 4.308 4.340 -0.215 0.000 0.272 103 L C -0.739 176.291 176.870 0.267 0.000 1.187 103 L CA 0.567 55.458 54.840 0.085 0.000 0.895 103 L CB -1.018 40.919 42.059 -0.205 0.000 1.147 103 L HN 0.238 nan 8.230 nan 0.000 0.483 104 Y N 5.010 125.335 120.300 0.043 0.000 2.338 104 Y HA 0.246 4.667 4.550 -0.215 0.000 0.328 104 Y C -0.623 175.365 175.900 0.146 0.000 0.965 104 Y CA -1.552 56.531 58.100 -0.028 0.000 1.208 104 Y CB 0.532 39.015 38.460 0.037 0.000 1.132 104 Y HN 0.688 nan 8.280 nan 0.000 0.469 105 W N 4.967 126.428 121.300 0.268 0.000 5.563 105 W HA -0.270 4.267 4.660 -0.205 0.000 0.396 105 W C -0.059 176.694 176.519 0.391 0.000 1.519 105 W CA 0.016 57.515 57.345 0.256 0.000 0.953 105 W CB -1.720 27.820 29.460 0.133 0.000 2.691 105 W HN 0.590 nan 8.180 nan 0.000 1.444 106 F N -1.163 118.894 119.950 0.178 0.000 3.057 106 F HA -0.319 4.080 4.527 -0.213 0.000 0.287 106 F C 0.923 176.791 175.800 0.113 0.000 0.834 106 F CA 1.460 59.494 58.000 0.057 0.000 1.147 106 F CB -1.958 37.200 39.000 0.264 0.000 1.245 106 F HN 0.150 nan 8.300 nan 0.000 0.509 107 S N -1.817 114.033 115.700 0.250 0.000 2.815 107 S HA 0.775 5.116 4.470 -0.215 0.000 0.296 107 S C -0.620 174.041 174.600 0.101 0.000 1.224 107 S CA -0.232 58.091 58.200 0.204 0.000 0.938 107 S CB 0.848 64.176 63.200 0.214 0.000 1.285 107 S HN 0.779 nan 8.310 nan 0.000 0.549 108 V N 0.837 120.678 119.914 -0.122 0.000 2.785 108 V HA 0.673 4.664 4.120 -0.215 0.000 0.300 108 V C -2.684 173.306 176.094 -0.173 0.000 1.062 108 V CA -1.940 60.111 62.300 -0.414 0.000 1.029 108 V CB -0.101 31.259 31.823 -0.771 0.000 1.024 108 V HN 0.699 nan 8.190 nan 0.000 0.477 109 P HA 0.104 nan 4.420 nan 0.000 0.266 109 P C 0.804 178.061 177.300 -0.072 0.000 1.193 109 P CA 0.794 63.752 63.100 -0.237 0.000 0.770 109 P CB 0.540 31.939 31.700 -0.501 0.000 0.836 110 A N 3.630 126.498 122.820 0.081 0.000 1.948 110 A HA -0.230 3.961 4.320 -0.215 0.000 0.220 110 A C 2.038 179.630 177.584 0.013 0.000 1.177 110 A CA 1.652 53.727 52.037 0.064 0.000 0.636 110 A CB -1.490 17.579 19.000 0.114 0.000 0.815 110 A HN 0.678 nan 8.150 nan 0.000 0.449 111 I N -1.209 119.331 120.570 -0.051 0.000 2.286 111 I HA -0.202 3.840 4.170 -0.215 0.000 0.248 111 I C 2.206 178.296 176.117 -0.045 0.000 1.115 111 I CA 1.410 62.663 61.300 -0.077 0.000 1.392 111 I CB 0.008 37.786 38.000 -0.371 0.000 1.065 111 I HN 0.391 nan 8.210 nan 0.000 0.418 112 L N 0.947 122.066 121.223 -0.172 0.000 2.179 112 L HA -0.135 4.076 4.340 -0.215 0.000 0.208 112 L C 2.246 179.078 176.870 -0.064 0.000 1.096 112 L CA 1.713 56.444 54.840 -0.182 0.000 0.779 112 L CB -0.803 41.037 42.059 -0.365 0.000 0.922 112 L HN 0.042 nan 8.230 nan 0.000 0.443 113 K N 0.082 120.440 120.400 -0.070 0.000 2.103 113 K HA -0.062 4.129 4.320 -0.215 0.000 0.207 113 K C 1.995 178.645 176.600 0.084 0.000 1.048 113 K CA 1.620 57.898 56.287 -0.015 0.000 0.930 113 K CB -1.031 31.459 32.500 -0.017 0.000 0.716 113 K HN 0.391 nan 8.250 nan 0.000 0.444 114 G N -0.674 108.207 108.800 0.136 0.000 2.408 114 G HA2 -0.258 3.573 3.960 -0.215 0.000 0.217 114 G HA3 -0.258 3.573 3.960 -0.215 0.000 0.217 114 G C 1.502 176.641 174.900 0.398 0.000 1.150 114 G CA 0.653 45.881 45.100 0.215 0.000 0.776 114 G HN 0.536 nan 8.290 nan 0.000 0.542 115 W N 0.735 122.149 121.300 0.190 0.000 2.333 115 W HA -0.125 4.416 4.660 -0.198 0.000 0.316 115 W C 2.528 179.110 176.519 0.104 0.000 1.215 115 W CA 1.623 59.011 57.345 0.072 0.000 1.278 115 W CB -0.095 29.173 29.460 -0.320 0.000 1.154 115 W HN 0.157 nan 8.180 nan 0.000 0.486 116 M N 1.172 121.073 119.600 0.501 0.000 2.352 116 M HA -0.315 4.036 4.480 -0.215 0.000 0.260 116 M C 1.673 178.058 176.300 0.142 0.000 1.068 116 M CA 2.426 57.910 55.300 0.305 0.000 1.082 116 M CB -1.475 31.208 32.600 0.139 0.000 1.262 116 M HN -0.065 nan 8.290 nan 0.000 0.444 117 D N -0.816 119.655 120.400 0.120 0.000 2.133 117 D HA -0.173 4.338 4.640 -0.215 0.000 0.195 117 D C 2.224 178.608 176.300 0.140 0.000 0.997 117 D CA 1.480 55.534 54.000 0.090 0.000 0.840 117 D CB -0.204 40.616 40.800 0.032 0.000 0.947 117 D HN 0.408 nan 8.370 nan 0.000 0.452 118 R N -0.451 120.127 120.500 0.130 0.000 2.156 118 R HA 0.126 4.337 4.340 -0.215 0.000 0.207 118 R C 2.231 178.544 176.300 0.022 0.000 1.040 118 R CA 0.145 56.339 56.100 0.157 0.000 1.013 118 R CB 0.281 30.673 30.300 0.152 0.000 0.931 118 R HN 0.052 nan 8.270 nan 0.000 0.465 119 V N 1.258 121.072 119.914 -0.167 0.000 2.535 119 V HA -0.012 3.980 4.120 -0.215 0.000 0.246 119 V C 1.227 177.209 176.094 -0.186 0.000 1.045 119 V CA 0.959 63.025 62.300 -0.391 0.000 1.058 119 V CB -0.067 31.121 31.823 -1.059 0.000 0.689 119 V HN 0.207 nan 8.190 nan 0.000 0.461 120 L N 2.413 123.634 121.223 -0.004 0.000 2.480 120 L HA 0.206 4.417 4.340 -0.215 0.000 0.243 120 L C 0.423 177.457 176.870 0.274 0.000 1.315 120 L CA -0.458 54.525 54.840 0.238 0.000 1.231 120 L CB -0.399 41.829 42.059 0.282 0.000 1.444 120 L HN 0.506 nan 8.230 nan 0.000 0.409 121 C N -0.402 118.983 119.300 0.142 0.000 2.335 121 C HA 0.422 4.753 4.460 -0.215 0.000 0.363 121 C C 0.498 175.270 174.990 -0.363 0.000 1.198 121 C CA -0.959 58.068 59.018 0.014 0.000 2.279 121 C CB 1.246 28.961 27.740 -0.041 0.000 2.334 121 C HN 0.734 nan 8.230 nan 0.000 0.559 122 Q N 0.913 120.343 119.800 -0.618 0.000 2.297 122 Q HA 0.446 4.657 4.340 -0.215 0.000 0.267 122 Q C 1.175 176.726 176.000 -0.749 0.000 1.006 122 Q CA 1.222 56.224 55.803 -1.335 0.000 0.896 122 Q CB 0.308 28.480 28.738 -0.942 0.000 1.186 122 Q HN 1.678 nan 8.270 nan 0.000 0.392 123 G N 3.540 111.906 108.800 -0.722 0.000 2.313 123 G HA2 -0.331 3.500 3.960 -0.215 0.000 0.215 123 G HA3 -0.331 3.500 3.960 -0.215 0.000 0.215 123 G C 0.184 174.752 174.900 -0.552 0.000 1.023 123 G CA 0.249 45.142 45.100 -0.346 0.000 0.626 123 G HN 0.673 nan 8.290 nan 0.000 0.503 124 F N 1.930 121.325 119.950 -0.926 0.000 2.222 124 F HA 0.642 5.039 4.527 -0.216 0.000 0.285 124 F C 2.427 178.021 175.800 -0.342 0.000 1.068 124 F CA 2.144 59.703 58.000 -0.735 0.000 1.265 124 F CB -0.177 38.373 39.000 -0.750 0.000 1.087 124 F HN 0.332 nan 8.300 nan 0.000 0.511 125 A N -0.828 121.754 122.820 -0.396 0.000 2.115 125 A HA 0.354 4.545 4.320 -0.215 0.000 0.211 125 A C -0.197 177.371 177.584 -0.027 0.000 1.169 125 A CA 0.695 52.590 52.037 -0.236 0.000 0.787 125 A CB -0.557 18.554 19.000 0.185 0.000 0.858 125 A HN 0.519 nan 8.150 nan 0.000 0.474 126 F N -3.537 116.335 119.950 -0.130 0.000 2.817 126 F HA 0.727 5.125 4.527 -0.216 0.000 0.317 126 F C -1.700 174.058 175.800 -0.071 0.000 1.168 126 F CA -1.416 56.533 58.000 -0.085 0.000 0.911 126 F CB 0.544 39.565 39.000 0.036 0.000 1.337 126 F HN -0.133 nan 8.300 nan 0.000 0.464 127 D N 0.413 120.879 120.400 0.110 0.000 2.531 127 D HA 0.486 4.998 4.640 -0.215 0.000 0.244 127 D C -1.389 175.105 176.300 0.323 0.000 1.090 127 D CA -0.346 53.636 54.000 -0.031 0.000 0.989 127 D CB 2.791 43.539 40.800 -0.087 0.000 1.433 127 D HN 0.527 nan 8.370 nan 0.000 0.492 128 I N 3.403 124.092 120.570 0.199 0.000 2.347 128 I HA 0.283 4.324 4.170 -0.215 0.000 0.283 128 I C -2.117 174.078 176.117 0.130 0.000 1.058 128 I CA -1.921 59.563 61.300 0.307 0.000 1.202 128 I CB 0.153 38.338 38.000 0.308 0.000 1.386 128 I HN 0.044 nan 8.210 nan 0.000 0.475 129 P HA 0.625 nan 4.420 nan 0.000 0.301 129 P C -0.270 176.790 177.300 -0.400 0.000 1.338 129 P CA -0.388 62.596 63.100 -0.193 0.000 0.834 129 P CB 2.257 33.786 31.700 -0.285 0.000 0.967 130 G N 3.151 111.614 108.800 -0.561 0.000 2.029 130 G HA2 0.565 4.396 3.960 -0.215 0.000 0.293 130 G HA3 0.565 4.396 3.960 -0.215 0.000 0.293 130 G C -1.179 173.568 174.900 -0.256 0.000 1.362 130 G CA -0.645 44.211 45.100 -0.407 0.000 1.226 130 G HN 0.447 nan 8.290 nan 0.000 0.599 131 F N 0.798 120.545 119.950 -0.337 0.000 3.122 131 F HA 0.733 5.131 4.527 -0.214 0.000 0.325 131 F C 0.545 176.110 175.800 -0.390 0.000 1.162 131 F CA -1.871 55.721 58.000 -0.679 0.000 0.876 131 F CB 0.117 38.054 39.000 -1.771 0.000 1.429 131 F HN 0.489 nan 8.300 nan 0.000 0.484 132 Y N -0.188 120.028 120.300 -0.140 0.000 2.428 132 Y HA -0.381 4.039 4.550 -0.215 0.000 0.388 132 Y C 1.989 178.009 175.900 0.201 0.000 0.993 132 Y CA 1.667 59.769 58.100 0.004 0.000 2.244 132 Y CB -1.927 36.442 38.460 -0.152 0.000 1.004 132 Y HN 0.756 nan 8.280 nan 0.000 0.696 133 D N -0.358 120.335 120.400 0.487 0.000 2.239 133 D HA -0.104 4.408 4.640 -0.215 0.000 0.202 133 D C 1.583 177.936 176.300 0.089 0.000 0.993 133 D CA 1.889 56.044 54.000 0.259 0.000 0.874 133 D CB -0.445 40.481 40.800 0.211 0.000 0.922 133 D HN 0.404 nan 8.370 nan 0.000 0.464 134 S N -1.128 114.598 115.700 0.042 0.000 2.601 134 S HA 0.399 4.741 4.470 -0.215 0.000 0.244 134 S C 0.871 175.422 174.600 -0.082 0.000 1.001 134 S CA -0.454 57.725 58.200 -0.036 0.000 0.984 134 S CB 0.481 63.644 63.200 -0.062 0.000 0.842 134 S HN 0.138 nan 8.310 nan 0.000 0.474 135 G N 1.156 109.911 108.800 -0.076 0.000 2.554 135 G HA2 0.380 4.212 3.960 -0.215 0.000 0.238 135 G HA3 0.380 4.212 3.960 -0.215 0.000 0.238 135 G C 0.792 175.608 174.900 -0.139 0.000 1.259 135 G CA -0.720 44.311 45.100 -0.115 0.000 0.843 135 G HN 0.431 nan 8.290 nan 0.000 0.582 136 L N 0.613 121.742 121.223 -0.158 0.000 2.261 136 L HA -0.083 4.128 4.340 -0.215 0.000 0.216 136 L C 2.107 178.801 176.870 -0.293 0.000 1.114 136 L CA 0.693 55.402 54.840 -0.219 0.000 0.777 136 L CB -0.390 41.510 42.059 -0.264 0.000 0.910 136 L HN 0.446 nan 8.230 nan 0.000 0.440 137 L N 0.359 121.366 121.223 -0.359 0.000 2.627 137 L HA 0.044 4.255 4.340 -0.215 0.000 0.232 137 L C 1.035 177.670 176.870 -0.392 0.000 1.150 137 L CA -0.307 54.239 54.840 -0.490 0.000 0.917 137 L CB -0.639 40.904 42.059 -0.861 0.000 1.104 137 L HN 0.421 nan 8.230 nan 0.000 0.445 138 Q N 0.269 119.927 119.800 -0.236 0.000 2.349 138 Q HA 0.269 4.481 4.340 -0.215 0.000 0.287 138 Q C 0.933 176.867 176.000 -0.110 0.000 1.044 138 Q CA 0.679 56.394 55.803 -0.147 0.000 0.918 138 Q CB 0.623 29.308 28.738 -0.089 0.000 1.242 138 Q HN 0.255 nan 8.270 nan 0.000 0.405 139 G N 1.907 110.671 108.800 -0.060 0.000 2.339 139 G HA2 -0.215 3.616 3.960 -0.215 0.000 0.209 139 G HA3 -0.215 3.616 3.960 -0.215 0.000 0.209 139 G C -0.265 174.652 174.900 0.028 0.000 1.015 139 G CA -0.085 45.005 45.100 -0.017 0.000 0.635 139 G HN 0.556 nan 8.290 nan 0.000 0.499 140 K N 0.751 121.156 120.400 0.008 0.000 2.098 140 K HA 0.727 4.919 4.320 -0.215 0.000 0.261 140 K C -0.083 176.696 176.600 0.298 0.000 0.987 140 K CA -0.537 55.841 56.287 0.151 0.000 0.916 140 K CB 1.780 34.369 32.500 0.148 0.000 1.039 140 K HN 0.231 nan 8.250 nan 0.000 0.455 141 L N 1.148 122.556 121.223 0.308 0.000 2.360 141 L HA 0.606 4.817 4.340 -0.215 0.000 0.271 141 L C -0.190 176.821 176.870 0.234 0.000 1.057 141 L CA -0.687 54.296 54.840 0.238 0.000 0.803 141 L CB 1.621 43.735 42.059 0.091 0.000 1.207 141 L HN 0.758 nan 8.230 nan 0.000 0.445 142 A N 2.928 125.779 122.820 0.052 0.000 2.475 142 A HA 0.852 5.044 4.320 -0.215 0.000 0.301 142 A C -1.535 176.018 177.584 -0.051 0.000 1.059 142 A CA -0.462 51.475 52.037 -0.166 0.000 0.710 142 A CB 1.873 20.482 19.000 -0.651 0.000 1.288 142 A HN 0.661 nan 8.150 nan 0.000 0.408 143 L N 2.073 123.302 121.223 0.010 0.000 2.470 143 L HA 0.607 4.818 4.340 -0.215 0.000 0.268 143 L C -1.766 175.185 176.870 0.134 0.000 0.964 143 L CA -0.687 54.179 54.840 0.044 0.000 0.839 143 L CB 1.572 43.656 42.059 0.041 0.000 1.276 143 L HN 0.714 nan 8.230 nan 0.000 0.403 144 L N 3.825 125.106 121.223 0.096 0.000 2.265 144 L HA 0.421 4.632 4.340 -0.215 0.000 0.288 144 L C 0.183 176.972 176.870 -0.135 0.000 1.058 144 L CA -0.112 54.793 54.840 0.108 0.000 0.809 144 L CB 1.532 43.681 42.059 0.151 0.000 1.179 144 L HN 0.576 nan 8.230 nan 0.000 0.429 145 S N 3.602 119.137 115.700 -0.276 0.000 2.594 145 S HA 0.635 4.977 4.470 -0.215 0.000 0.322 145 S C -0.611 173.557 174.600 -0.720 0.000 1.085 145 S CA -0.558 57.304 58.200 -0.564 0.000 1.116 145 S CB 0.702 63.444 63.200 -0.764 0.000 0.979 145 S HN 0.299 nan 8.310 nan 0.000 0.465 146 V N 4.508 123.988 119.914 -0.723 0.000 2.628 146 V HA 0.657 4.648 4.120 -0.215 0.000 0.306 146 V C 0.443 176.205 176.094 -0.554 0.000 1.045 146 V CA -0.870 60.908 62.300 -0.870 0.000 0.905 146 V CB 1.928 33.344 31.823 -0.679 0.000 0.997 146 V HN 0.915 nan 8.190 nan 0.000 0.436 147 T N 0.079 114.382 114.554 -0.419 0.000 2.925 147 T HA 0.794 5.016 4.350 -0.215 0.000 0.285 147 T C -0.134 174.424 174.700 -0.237 0.000 1.021 147 T CA -0.409 61.547 62.100 -0.241 0.000 1.042 147 T CB 1.789 70.637 68.868 -0.033 0.000 1.037 147 T HN 0.935 nan 8.240 nan 0.000 0.481 148 T N -1.550 112.876 114.554 -0.214 0.000 2.916 148 T HA 0.671 4.892 4.350 -0.215 0.000 0.292 148 T C 1.218 175.906 174.700 -0.020 0.000 1.064 148 T CA -0.380 61.640 62.100 -0.133 0.000 1.011 148 T CB 1.509 70.294 68.868 -0.138 0.000 1.152 148 T HN 0.770 nan 8.240 nan 0.000 0.510 149 G N 0.000 108.820 108.800 0.034 0.000 2.539 149 G HA2 0.427 4.258 3.960 -0.215 0.000 0.215 149 G HA3 0.427 4.258 3.960 -0.215 0.000 0.215 149 G C 0.729 175.698 174.900 0.114 0.000 1.141 149 G CA 0.016 45.143 45.100 0.045 0.000 0.806 149 G HN 1.094 nan 8.290 nan 0.000 0.533 150 G N 0.303 109.252 108.800 0.248 0.000 2.476 150 G HA2 0.445 4.276 3.960 -0.215 0.000 0.269 150 G HA3 0.445 4.276 3.960 -0.215 0.000 0.269 150 G C 0.328 175.460 174.900 0.388 0.000 1.195 150 G CA 0.354 45.626 45.100 0.287 0.000 0.843 150 G HN 0.349 nan 8.290 nan 0.000 0.545 151 T N -1.394 113.277 114.554 0.195 0.000 2.849 151 T HA 0.473 4.694 4.350 -0.215 0.000 0.284 151 T C 1.771 176.450 174.700 -0.034 0.000 1.004 151 T CA 0.236 62.399 62.100 0.104 0.000 1.021 151 T CB 1.524 70.391 68.868 -0.001 0.000 1.013 151 T HN 0.848 nan 8.240 nan 0.000 0.527 152 A N 1.122 123.663 122.820 -0.465 0.000 1.948 152 A HA -0.170 4.021 4.320 -0.215 0.000 0.220 152 A C 2.146 179.486 177.584 -0.408 0.000 1.177 152 A CA 2.051 53.457 52.037 -1.052 0.000 0.636 152 A CB -1.090 17.317 19.000 -0.988 0.000 0.815 152 A HN 1.036 nan 8.150 nan 0.000 0.449 153 E N 0.054 120.119 120.200 -0.224 0.000 2.106 153 E HA -0.164 4.057 4.350 -0.215 0.000 0.192 153 E C 1.835 178.374 176.600 -0.102 0.000 0.984 153 E CA 1.531 57.850 56.400 -0.135 0.000 0.806 153 E CB -0.669 28.974 29.700 -0.095 0.000 0.750 153 E HN 0.672 nan 8.360 nan 0.000 0.458 154 M N -0.300 119.238 119.600 -0.103 0.000 2.279 154 M HA -0.079 4.273 4.480 -0.215 0.000 0.264 154 M C 0.726 176.881 176.300 -0.240 0.000 1.062 154 M CA 1.185 56.387 55.300 -0.163 0.000 1.099 154 M CB -0.285 32.194 32.600 -0.201 0.000 1.394 154 M HN 0.070 nan 8.290 nan 0.000 0.426 155 Y N 1.437 121.719 120.300 -0.030 0.000 2.775 155 Y HA 0.127 4.550 4.550 -0.211 0.000 0.349 155 Y C 1.346 177.202 175.900 -0.074 0.000 1.094 155 Y CA -0.357 57.750 58.100 0.012 0.000 1.467 155 Y CB -0.708 37.853 38.460 0.169 0.000 1.272 155 Y HN 0.139 nan 8.280 nan 0.000 0.515 156 T N -3.899 110.651 114.554 -0.007 0.000 2.936 156 T HA 0.218 4.439 4.350 -0.215 0.000 0.282 156 T C 1.414 176.096 174.700 -0.030 0.000 1.003 156 T CA -0.845 61.226 62.100 -0.048 0.000 1.005 156 T CB 1.404 70.239 68.868 -0.055 0.000 1.097 156 T HN 0.380 nan 8.240 nan 0.000 0.532 157 K N 0.413 120.782 120.400 -0.051 0.000 2.107 157 K HA -0.185 4.007 4.320 -0.215 0.000 0.211 157 K C 1.096 177.756 176.600 0.100 0.000 1.049 157 K CA 2.227 58.528 56.287 0.022 0.000 0.927 157 K CB -1.258 31.250 32.500 0.014 0.000 0.714 157 K HN 0.753 nan 8.250 nan 0.000 0.452 158 T N -1.875 112.709 114.554 0.049 0.000 3.339 158 T HA 0.337 4.559 4.350 -0.215 0.000 0.292 158 T C 0.527 175.244 174.700 0.028 0.000 1.012 158 T CA -0.427 61.704 62.100 0.051 0.000 0.937 158 T CB 0.849 69.737 68.868 0.033 0.000 1.164 158 T HN 0.351 nan 8.240 nan 0.000 0.509 159 G N 1.170 109.980 108.800 0.018 0.000 2.616 159 G HA2 0.413 4.245 3.960 -0.215 0.000 0.268 159 G HA3 0.413 4.245 3.960 -0.215 0.000 0.268 159 G C 1.285 176.193 174.900 0.013 0.000 1.213 159 G CA -0.169 44.926 45.100 -0.008 0.000 0.926 159 G HN 0.399 nan 8.290 nan 0.000 0.523 160 V N -1.443 118.465 119.914 -0.011 0.000 2.490 160 V HA -0.139 3.852 4.120 -0.215 0.000 0.250 160 V C 1.823 177.959 176.094 0.070 0.000 1.061 160 V CA 1.853 64.165 62.300 0.020 0.000 1.064 160 V CB -0.527 31.300 31.823 0.006 0.000 0.670 160 V HN 0.499 nan 8.190 nan 0.000 0.461 161 N N 1.000 119.705 118.700 0.008 0.000 2.353 161 N HA 0.316 4.927 4.740 -0.215 0.000 0.185 161 N C 1.111 176.797 175.510 0.294 0.000 1.098 161 N CA 1.019 54.142 53.050 0.122 0.000 0.872 161 N CB 0.642 38.843 38.487 -0.478 0.000 0.970 161 N HN 0.844 nan 8.380 nan 0.000 0.467 162 G N 1.034 109.971 108.800 0.229 0.000 2.782 162 G HA2 -0.256 3.576 3.960 -0.215 0.000 0.228 162 G HA3 -0.256 3.576 3.960 -0.215 0.000 0.228 162 G C -0.898 174.104 174.900 0.170 0.000 1.372 162 G CA -0.454 44.865 45.100 0.365 0.000 0.862 162 G HN 0.287 nan 8.290 nan 0.000 0.547 163 D N -0.224 120.020 120.400 -0.260 0.000 2.351 163 D HA 0.541 5.052 4.640 -0.215 0.000 0.251 163 D C 1.835 177.971 176.300 -0.275 0.000 1.137 163 D CA 0.705 54.434 54.000 -0.451 0.000 0.879 163 D CB 1.054 41.309 40.800 -0.909 0.000 1.181 163 D HN 0.419 nan 8.370 nan 0.000 0.448 164 S N 3.312 118.964 115.700 -0.079 0.000 2.393 164 S HA -0.295 4.047 4.470 -0.215 0.000 0.234 164 S C 1.732 175.909 174.600 -0.706 0.000 1.064 164 S CA 1.421 59.376 58.200 -0.407 0.000 1.088 164 S CB -0.181 62.871 63.200 -0.246 0.000 0.939 164 S HN 0.591 nan 8.310 nan 0.000 0.448 165 R N -0.438 119.798 120.500 -0.440 0.000 2.193 165 R HA -0.092 4.119 4.340 -0.215 0.000 0.229 165 R C 1.872 178.214 176.300 0.070 0.000 1.110 165 R CA 1.149 57.104 56.100 -0.242 0.000 0.988 165 R CB -0.467 29.581 30.300 -0.421 0.000 0.871 165 R HN 0.457 nan 8.270 nan 0.000 0.458 166 Y N 0.836 121.183 120.300 0.079 0.000 2.181 166 Y HA -0.210 4.211 4.550 -0.214 0.000 0.288 166 Y C 2.131 178.275 175.900 0.407 0.000 1.146 166 Y CA 0.709 59.025 58.100 0.359 0.000 1.164 166 Y CB -0.968 37.721 38.460 0.381 0.000 0.982 166 Y HN 0.115 nan 8.280 nan 0.000 0.515 167 F N -1.714 118.543 119.950 0.512 0.000 2.558 167 F HA 0.101 4.499 4.527 -0.216 0.000 0.298 167 F C 1.589 177.614 175.800 0.375 0.000 1.119 167 F CA 0.479 58.733 58.000 0.425 0.000 1.451 167 F CB -1.413 37.754 39.000 0.278 0.000 1.091 167 F HN -0.091 nan 8.300 nan 0.000 0.563 168 L N -0.203 121.096 121.223 0.126 0.000 2.291 168 L HA -0.142 4.069 4.340 -0.215 0.000 0.214 168 L C 2.564 179.662 176.870 0.379 0.000 1.120 168 L CA 0.722 55.725 54.840 0.271 0.000 0.799 168 L CB -0.709 41.483 42.059 0.222 0.000 0.925 168 L HN 0.552 nan 8.230 nan 0.000 0.446 169 W N 2.723 124.123 121.300 0.166 0.000 2.335 169 W HA -0.166 4.364 4.660 -0.216 0.000 0.311 169 W C -0.905 175.656 176.519 0.070 0.000 1.213 169 W CA 1.472 58.752 57.345 -0.109 0.000 1.274 169 W CB -1.317 28.143 29.460 0.001 0.000 1.148 169 W HN 0.106 nan 8.180 nan 0.000 0.498 170 P HA -0.139 nan 4.420 nan 0.000 0.221 170 P C 1.781 179.047 177.300 -0.057 0.000 1.150 170 P CA 1.888 64.995 63.100 0.011 0.000 0.800 170 P CB -0.265 31.532 31.700 0.162 0.000 0.787 171 L N -1.427 119.811 121.223 0.025 0.000 2.121 171 L HA -0.038 4.173 4.340 -0.215 0.000 0.200 171 L C 2.632 179.473 176.870 -0.049 0.000 1.077 171 L CA 1.206 56.025 54.840 -0.036 0.000 0.766 171 L CB -1.005 41.067 42.059 0.022 0.000 0.931 171 L HN -0.118 nan 8.230 nan 0.000 0.452 172 Q N -0.879 118.944 119.800 0.039 0.000 2.046 172 Q HA -0.232 3.979 4.340 -0.215 0.000 0.200 172 Q C 2.095 178.126 176.000 0.052 0.000 0.975 172 Q CA 2.017 57.864 55.803 0.074 0.000 0.836 172 Q CB -0.028 28.838 28.738 0.214 0.000 0.896 172 Q HN 0.493 nan 8.270 nan 0.000 0.428 173 H N -1.045 117.893 119.070 -0.220 0.000 2.361 173 H HA 0.108 4.535 4.556 -0.215 0.000 0.308 173 H C 1.918 177.069 175.328 -0.295 0.000 1.053 173 H CA 1.323 57.166 56.048 -0.342 0.000 1.377 173 H CB -0.266 28.852 29.762 -1.073 0.000 1.434 173 H HN 0.220 nan 8.280 nan 0.000 0.548 174 G N -1.214 107.301 108.800 -0.475 0.000 2.470 174 G HA2 -0.175 3.656 3.960 -0.215 0.000 0.220 174 G HA3 -0.175 3.656 3.960 -0.215 0.000 0.220 174 G C 1.186 175.870 174.900 -0.361 0.000 1.121 174 G CA 1.427 46.277 45.100 -0.416 0.000 0.766 174 G HN 0.489 nan 8.290 nan 0.000 0.553 175 T N -0.207 114.218 114.554 -0.214 0.000 3.238 175 T HA 0.211 4.433 4.350 -0.215 0.000 0.242 175 T C 2.333 177.061 174.700 0.047 0.000 0.980 175 T CA -0.067 61.955 62.100 -0.130 0.000 1.235 175 T CB -0.113 68.679 68.868 -0.127 0.000 1.069 175 T HN 0.051 nan 8.240 nan 0.000 0.407 176 L N 0.526 121.788 121.223 0.064 0.000 2.023 176 L HA 0.001 4.213 4.340 -0.215 0.000 0.205 176 L C 2.585 179.674 176.870 0.365 0.000 1.073 176 L CA 1.662 56.647 54.840 0.243 0.000 0.745 176 L CB -0.669 41.411 42.059 0.035 0.000 0.900 176 L HN 0.449 nan 8.230 nan 0.000 0.435 177 H N -0.587 118.549 119.070 0.109 0.000 2.352 177 H HA -0.288 4.139 4.556 -0.215 0.000 0.299 177 H C 2.231 177.574 175.328 0.025 0.000 1.097 177 H CA 1.762 57.875 56.048 0.109 0.000 1.311 177 H CB 0.040 29.870 29.762 0.114 0.000 1.377 177 H HN 0.237 nan 8.280 nan 0.000 0.504 178 F N 0.660 120.463 119.950 -0.244 0.000 2.154 178 F HA -0.260 4.138 4.527 -0.215 0.000 0.301 178 F C 2.176 177.819 175.800 -0.261 0.000 1.087 178 F CA 1.481 59.058 58.000 -0.704 0.000 1.274 178 F CB -0.461 38.026 39.000 -0.854 0.000 1.009 178 F HN 0.264 nan 8.300 nan 0.000 0.485 179 C N 0.299 119.664 119.300 0.108 0.000 2.562 179 C HA 0.359 4.690 4.460 -0.215 0.000 0.266 179 C C 2.056 176.999 174.990 -0.080 0.000 1.382 179 C CA 0.837 59.897 59.018 0.069 0.000 1.742 179 C CB -1.043 26.819 27.740 0.202 0.000 1.812 179 C HN 0.886 nan 8.230 nan 0.000 0.559 180 G N -0.577 108.222 108.800 -0.001 0.000 2.201 180 G HA2 -0.203 3.628 3.960 -0.215 0.000 0.212 180 G HA3 -0.203 3.628 3.960 -0.215 0.000 0.212 180 G C 0.025 174.877 174.900 -0.080 0.000 0.994 180 G CA -0.516 44.548 45.100 -0.060 0.000 0.644 180 G HN 0.349 nan 8.290 nan 0.000 0.508 181 F N 2.157 122.122 119.950 0.026 0.000 2.602 181 F HA 0.430 4.832 4.527 -0.209 0.000 0.367 181 F C 1.141 176.905 175.800 -0.061 0.000 1.126 181 F CA 0.135 58.145 58.000 0.017 0.000 1.321 181 F CB 0.650 39.693 39.000 0.071 0.000 1.094 181 F HN -0.186 nan 8.300 nan 0.000 0.594 182 K N 2.597 123.084 120.400 0.145 0.000 2.205 182 K HA 0.451 4.642 4.320 -0.215 0.000 0.279 182 K C -0.734 175.902 176.600 0.060 0.000 1.027 182 K CA -0.482 55.821 56.287 0.026 0.000 0.932 182 K CB 1.425 33.932 32.500 0.012 0.000 1.032 182 K HN 0.291 nan 8.250 nan 0.000 0.466 183 V N 4.867 124.763 119.914 -0.030 0.000 2.417 183 V HA 0.348 4.339 4.120 -0.215 0.000 0.291 183 V C 0.292 176.323 176.094 -0.106 0.000 1.024 183 V CA -0.894 61.374 62.300 -0.052 0.000 0.861 183 V CB 1.183 32.957 31.823 -0.081 0.000 0.985 183 V HN 0.518 nan 8.190 nan 0.000 0.436 184 L N 3.362 124.538 121.223 -0.079 0.000 2.421 184 L HA 0.641 4.852 4.340 -0.215 0.000 0.263 184 L C 1.006 177.818 176.870 -0.096 0.000 1.122 184 L CA -0.577 54.212 54.840 -0.085 0.000 0.804 184 L CB 0.659 42.678 42.059 -0.067 0.000 1.150 184 L HN 0.719 nan 8.230 nan 0.000 0.457 185 A N 2.671 125.448 122.820 -0.072 0.000 2.567 185 A HA 0.224 4.415 4.320 -0.215 0.000 0.240 185 A C -2.055 175.528 177.584 -0.002 0.000 1.053 185 A CA -0.742 51.280 52.037 -0.024 0.000 0.755 185 A CB -0.910 18.122 19.000 0.053 0.000 0.978 185 A HN 0.466 nan 8.150 nan 0.000 0.507 186 P HA 0.094 nan 4.420 nan 0.000 0.267 186 P C -0.659 176.606 177.300 -0.060 0.000 1.200 186 P CA 0.031 63.114 63.100 -0.029 0.000 0.772 186 P CB 0.525 32.219 31.700 -0.009 0.000 0.855 187 Q N 2.174 121.877 119.800 -0.162 0.000 2.340 187 Q HA 0.450 4.661 4.340 -0.215 0.000 0.259 187 Q C -1.044 174.755 176.000 -0.335 0.000 0.964 187 Q CA -0.105 55.557 55.803 -0.235 0.000 0.900 187 Q CB -0.014 28.436 28.738 -0.480 0.000 1.228 187 Q HN 0.333 nan 8.270 nan 0.000 0.449 188 I N 2.850 123.244 120.570 -0.293 0.000 2.355 188 I HA 0.314 4.355 4.170 -0.215 0.000 0.288 188 I C -0.477 175.347 176.117 -0.488 0.000 0.999 188 I CA -0.592 60.416 61.300 -0.487 0.000 1.163 188 I CB 1.984 39.579 38.000 -0.675 0.000 1.316 188 I HN 0.494 nan 8.210 nan 0.000 0.454 189 S N 6.502 121.955 115.700 -0.413 0.000 2.464 189 S HA 0.419 4.760 4.470 -0.215 0.000 0.313 189 S C -0.291 174.148 174.600 -0.269 0.000 1.078 189 S CA -0.493 57.590 58.200 -0.195 0.000 1.096 189 S CB -0.202 63.049 63.200 0.085 0.000 1.032 189 S HN 0.243 nan 8.310 nan 0.000 0.498 190 F N 2.333 122.242 119.950 -0.068 0.000 2.506 190 F HA 0.322 4.727 4.527 -0.204 0.000 0.371 190 F C 1.263 177.010 175.800 -0.089 0.000 1.078 190 F CA -0.157 57.806 58.000 -0.062 0.000 1.195 190 F CB 0.079 39.067 39.000 -0.020 0.000 1.099 190 F HN 0.774 nan 8.300 nan 0.000 0.548 191 A N 4.543 127.406 122.820 0.072 0.000 2.610 191 A HA -0.203 3.989 4.320 -0.215 0.000 0.299 191 A C -1.278 176.226 177.584 -0.134 0.000 1.487 191 A CA 0.363 52.399 52.037 -0.002 0.000 0.743 191 A CB -1.699 17.340 19.000 0.065 0.000 1.070 191 A HN 0.609 nan 8.150 nan 0.000 0.439 192 P HA -0.207 nan 4.420 nan 0.000 0.216 192 P C 1.122 178.229 177.300 -0.322 0.000 1.150 192 P CA 1.745 64.513 63.100 -0.553 0.000 0.843 192 P CB 0.064 31.059 31.700 -1.175 0.000 0.787 193 E N -0.089 119.994 120.200 -0.195 0.000 2.204 193 E HA -0.089 4.132 4.350 -0.215 0.000 0.194 193 E C 1.548 178.100 176.600 -0.080 0.000 0.989 193 E CA 0.514 56.846 56.400 -0.113 0.000 0.824 193 E CB -0.445 29.218 29.700 -0.061 0.000 0.756 193 E HN 0.444 nan 8.360 nan 0.000 0.477 194 I N -2.239 118.285 120.570 -0.075 0.000 3.832 194 I HA 0.394 4.435 4.170 -0.215 0.000 0.324 194 I C 0.706 176.791 176.117 -0.054 0.000 1.447 194 I CA -0.556 60.714 61.300 -0.050 0.000 1.242 194 I CB -0.483 37.497 38.000 -0.033 0.000 1.212 194 I HN -0.133 nan 8.210 nan 0.000 0.415 195 A N 1.946 124.722 122.820 -0.073 0.000 5.726 195 A HA -0.286 3.905 4.320 -0.215 0.000 0.383 195 A C 0.955 178.508 177.584 -0.053 0.000 1.737 195 A CA 1.548 53.546 52.037 -0.066 0.000 1.014 195 A CB -2.041 16.937 19.000 -0.036 0.000 1.399 195 A HN 0.963 nan 8.150 nan 0.000 0.471 196 S N -0.395 115.287 115.700 -0.029 0.000 2.584 196 S HA 0.303 4.644 4.470 -0.215 0.000 0.270 196 S C 0.952 175.546 174.600 -0.009 0.000 1.346 196 S CA 0.515 58.706 58.200 -0.016 0.000 1.018 196 S CB 1.182 64.379 63.200 -0.004 0.000 0.899 196 S HN 0.788 nan 8.310 nan 0.000 0.542 197 E N 0.352 120.553 120.200 0.001 0.000 2.265 197 E HA -0.211 4.010 4.350 -0.215 0.000 0.196 197 E C 1.639 178.259 176.600 0.033 0.000 0.996 197 E CA 0.956 57.367 56.400 0.018 0.000 0.832 197 E CB 0.040 29.751 29.700 0.018 0.000 0.756 197 E HN 0.787 nan 8.360 nan 0.000 0.491 198 E N 0.790 121.005 120.200 0.025 0.000 2.190 198 E HA -0.115 4.107 4.350 -0.215 0.000 0.191 198 E C 1.428 178.051 176.600 0.038 0.000 0.978 198 E CA 0.540 56.959 56.400 0.032 0.000 0.839 198 E CB 0.127 29.840 29.700 0.023 0.000 0.787 198 E HN 0.320 nan 8.360 nan 0.000 0.473 199 E N 0.195 120.411 120.200 0.026 0.000 2.204 199 E HA -0.100 4.121 4.350 -0.215 0.000 0.194 199 E C 2.251 178.882 176.600 0.052 0.000 0.989 199 E CA 0.539 56.957 56.400 0.030 0.000 0.824 199 E CB 0.123 29.828 29.700 0.008 0.000 0.756 199 E HN 0.129 nan 8.360 nan 0.000 0.477 200 R N 0.681 121.213 120.500 0.053 0.000 2.056 200 R HA -0.040 4.171 4.340 -0.215 0.000 0.227 200 R C 2.161 178.604 176.300 0.238 0.000 1.149 200 R CA 0.755 56.939 56.100 0.141 0.000 0.937 200 R CB -0.034 30.320 30.300 0.091 0.000 0.835 200 R HN -0.083 nan 8.270 nan 0.000 0.430 201 K N -0.085 120.405 120.400 0.150 0.000 2.148 201 K HA -0.208 3.983 4.320 -0.215 0.000 0.213 201 K C 1.961 178.624 176.600 0.105 0.000 1.050 201 K CA 1.982 58.334 56.287 0.108 0.000 0.932 201 K CB -0.808 31.731 32.500 0.066 0.000 0.717 201 K HN 0.428 nan 8.250 nan 0.000 0.462 202 G N 0.012 108.873 108.800 0.102 0.000 2.430 202 G HA2 -0.160 3.671 3.960 -0.215 0.000 0.216 202 G HA3 -0.160 3.671 3.960 -0.215 0.000 0.216 202 G C 1.582 176.553 174.900 0.119 0.000 1.146 202 G CA 0.363 45.517 45.100 0.090 0.000 0.793 202 G HN 0.197 nan 8.290 nan 0.000 0.537 203 M N 0.201 119.907 119.600 0.176 0.000 2.288 203 M HA 0.019 4.370 4.480 -0.215 0.000 0.266 203 M C 2.580 178.995 176.300 0.192 0.000 1.072 203 M CA 0.539 55.966 55.300 0.211 0.000 1.132 203 M CB 0.012 32.797 32.600 0.309 0.000 1.386 203 M HN 0.087 nan 8.290 nan 0.000 0.432 204 V N 0.411 120.419 119.914 0.156 0.000 2.332 204 V HA -0.265 3.726 4.120 -0.215 0.000 0.248 204 V C 2.570 178.727 176.094 0.105 0.000 1.055 204 V CA 2.109 64.446 62.300 0.061 0.000 1.038 204 V CB -1.190 30.624 31.823 -0.014 0.000 0.651 204 V HN 0.519 nan 8.190 nan 0.000 0.450 205 A N -0.270 122.601 122.820 0.085 0.000 1.968 205 A HA 0.052 4.244 4.320 -0.215 0.000 0.217 205 A C 2.366 179.990 177.584 0.066 0.000 1.169 205 A CA 1.637 53.706 52.037 0.054 0.000 0.638 205 A CB -0.580 18.446 19.000 0.043 0.000 0.812 205 A HN 0.550 nan 8.150 nan 0.000 0.446 206 A N -1.299 121.583 122.820 0.103 0.000 1.969 206 A HA -0.123 4.068 4.320 -0.215 0.000 0.218 206 A C 2.058 179.742 177.584 0.166 0.000 1.169 206 A CA 1.108 53.211 52.037 0.110 0.000 0.635 206 A CB -0.796 18.273 19.000 0.115 0.000 0.810 206 A HN 0.867 nan 8.150 nan 0.000 0.445 207 W N 0.284 121.560 121.300 -0.039 0.000 2.379 207 W HA -0.142 4.386 4.660 -0.220 0.000 0.307 207 W C 2.398 178.874 176.519 -0.071 0.000 1.200 207 W CA 1.368 58.673 57.345 -0.067 0.000 1.297 207 W CB -0.166 29.235 29.460 -0.099 0.000 1.140 207 W HN 0.386 nan 8.180 nan 0.000 0.507 208 S N 0.714 116.341 115.700 -0.122 0.000 2.351 208 S HA -0.331 4.010 4.470 -0.215 0.000 0.220 208 S C 1.784 176.270 174.600 -0.191 0.000 1.035 208 S CA 2.140 60.192 58.200 -0.247 0.000 1.031 208 S CB -0.725 62.404 63.200 -0.118 0.000 0.928 208 S HN 0.431 nan 8.310 nan 0.000 0.433 209 Q N 0.389 120.139 119.800 -0.083 0.000 2.047 209 Q HA -0.257 3.954 4.340 -0.215 0.000 0.211 209 Q C 2.410 178.363 176.000 -0.078 0.000 1.005 209 Q CA 2.354 58.123 55.803 -0.056 0.000 0.866 209 Q CB -0.281 28.453 28.738 -0.007 0.000 0.938 209 Q HN 0.528 nan 8.270 nan 0.000 0.414 210 R N 0.118 120.580 120.500 -0.064 0.000 2.105 210 R HA -0.153 4.058 4.340 -0.215 0.000 0.239 210 R C 2.156 178.332 176.300 -0.206 0.000 1.135 210 R CA 1.222 57.275 56.100 -0.079 0.000 0.967 210 R CB -0.257 30.060 30.300 0.027 0.000 0.861 210 R HN 0.303 nan 8.270 nan 0.000 0.442 211 L N 0.874 121.869 121.223 -0.380 0.000 2.131 211 L HA -0.209 4.002 4.340 -0.215 0.000 0.210 211 L C 2.520 179.242 176.870 -0.246 0.000 1.092 211 L CA 1.324 55.891 54.840 -0.455 0.000 0.759 211 L CB -0.466 41.203 42.059 -0.649 0.000 0.903 211 L HN 0.349 nan 8.230 nan 0.000 0.435 212 Q N -0.423 119.279 119.800 -0.163 0.000 2.197 212 Q HA -0.232 3.979 4.340 -0.215 0.000 0.211 212 Q C 1.306 177.292 176.000 -0.024 0.000 0.993 212 Q CA 2.055 57.816 55.803 -0.071 0.000 0.883 212 Q CB -0.370 28.336 28.738 -0.054 0.000 0.916 212 Q HN 0.635 nan 8.270 nan 0.000 0.418 213 T N -3.187 111.335 114.554 -0.054 0.000 3.339 213 T HA 0.237 4.458 4.350 -0.215 0.000 0.292 213 T C 0.975 175.637 174.700 -0.063 0.000 1.012 213 T CA -0.413 61.681 62.100 -0.011 0.000 0.937 213 T CB 0.091 68.957 68.868 -0.004 0.000 1.164 213 T HN 0.018 nan 8.240 nan 0.000 0.509 214 I N 0.624 121.072 120.570 -0.203 0.000 2.361 214 I HA 0.123 4.164 4.170 -0.215 0.000 0.251 214 I C 1.347 177.234 176.117 -0.383 0.000 1.133 214 I CA 0.872 61.944 61.300 -0.381 0.000 1.413 214 I CB -0.279 37.335 38.000 -0.643 0.000 1.073 214 I HN 0.466 nan 8.210 nan 0.000 0.424 215 W N 0.399 121.678 121.300 -0.035 0.000 2.699 215 W HA -0.019 4.515 4.660 -0.211 0.000 0.249 215 W C 2.152 178.662 176.519 -0.015 0.000 1.280 215 W CA 0.046 57.378 57.345 -0.022 0.000 1.345 215 W CB -0.275 29.170 29.460 -0.026 0.000 1.128 215 W HN -0.111 nan 8.180 nan 0.000 0.642 216 K N 0.879 121.359 120.400 0.134 0.000 2.243 216 K HA 0.017 4.208 4.320 -0.215 0.000 0.201 216 K C 0.434 177.060 176.600 0.045 0.000 1.051 216 K CA 0.579 56.916 56.287 0.084 0.000 0.970 216 K CB -0.402 32.131 32.500 0.056 0.000 0.755 216 K HN 0.292 nan 8.250 nan 0.000 0.465 217 E N 1.761 121.966 120.200 0.008 0.000 2.467 217 E HA -0.077 4.144 4.350 -0.215 0.000 0.264 217 E C -0.309 176.291 176.600 -0.000 0.000 1.020 217 E CA 0.622 57.016 56.400 -0.011 0.000 0.945 217 E CB 0.383 30.053 29.700 -0.050 0.000 0.942 217 E HN 0.112 nan 8.360 nan 0.000 0.449 218 E N 2.905 123.104 120.200 -0.002 0.000 2.197 218 E HA 0.222 4.443 4.350 -0.215 0.000 0.281 218 E C -2.156 174.429 176.600 -0.026 0.000 0.995 218 E CA -2.054 54.343 56.400 -0.004 0.000 0.808 218 E CB 0.927 30.630 29.700 0.005 0.000 1.093 218 E HN 0.252 nan 8.360 nan 0.000 0.394 219 P HA -0.030 nan 4.420 nan 0.000 0.268 219 P C 0.005 177.235 177.300 -0.117 0.000 1.208 219 P CA 0.092 63.147 63.100 -0.075 0.000 0.777 219 P CB 0.267 31.928 31.700 -0.064 0.000 0.875 220 I N -0.094 120.343 120.570 -0.222 0.000 3.004 220 I HA 0.367 4.408 4.170 -0.215 0.000 0.287 220 I C -2.052 173.881 176.117 -0.307 0.000 1.144 220 I CA -2.332 58.751 61.300 -0.361 0.000 1.353 220 I CB -0.220 37.268 38.000 -0.854 0.000 1.417 220 I HN 0.152 nan 8.210 nan 0.000 0.602 221 P HA 0.089 nan 4.420 nan 0.000 0.280 221 P C -0.676 176.555 177.300 -0.114 0.000 1.300 221 P CA -0.318 62.728 63.100 -0.089 0.000 0.785 221 P CB 0.766 32.488 31.700 0.036 0.000 0.874 222 C N 5.696 125.004 119.300 0.014 0.000 2.262 222 C HA 0.418 4.749 4.460 -0.215 0.000 0.413 222 C C 0.538 175.799 174.990 0.452 0.000 1.019 222 C CA 0.212 59.342 59.018 0.187 0.000 1.320 222 C CB -2.179 25.748 27.740 0.311 0.000 1.657 222 C HN 0.711 nan 8.230 nan 0.000 0.510 223 T N 1.064 115.899 114.554 0.469 0.000 2.906 223 T HA 0.629 4.850 4.350 -0.215 0.000 0.295 223 T C 1.021 176.050 174.700 0.548 0.000 1.075 223 T CA -0.039 62.326 62.100 0.441 0.000 1.005 223 T CB 1.563 70.623 68.868 0.320 0.000 1.136 223 T HN 0.585 nan 8.240 nan 0.000 0.498 224 A N 0.544 123.586 122.820 0.369 0.000 1.903 224 A HA -0.237 3.954 4.320 -0.215 0.000 0.219 224 A C 2.099 179.824 177.584 0.234 0.000 1.191 224 A CA 2.471 54.579 52.037 0.119 0.000 0.638 224 A CB -1.767 17.282 19.000 0.080 0.000 0.823 224 A HN 1.115 nan 8.150 nan 0.000 0.451 225 H N -3.237 115.934 119.070 0.170 0.000 2.321 225 H HA -0.240 4.187 4.556 -0.214 0.000 0.300 225 H C 2.060 177.471 175.328 0.138 0.000 1.087 225 H CA 1.618 57.750 56.048 0.141 0.000 1.319 225 H CB -0.255 29.582 29.762 0.124 0.000 1.379 225 H HN 0.720 nan 8.280 nan 0.000 0.501 226 W N 1.399 122.661 121.300 -0.063 0.000 2.335 226 W HA -0.236 4.293 4.660 -0.218 0.000 0.311 226 W C 2.103 178.486 176.519 -0.226 0.000 1.213 226 W CA 2.359 59.584 57.345 -0.201 0.000 1.274 226 W CB -0.248 29.094 29.460 -0.197 0.000 1.148 226 W HN 0.386 nan 8.180 nan 0.000 0.498 227 H N -2.542 116.544 119.070 0.027 0.000 2.415 227 H HA 0.032 4.458 4.556 -0.216 0.000 0.297 227 H C 1.426 176.481 175.328 -0.455 0.000 1.048 227 H CA 2.177 58.009 56.048 -0.360 0.000 1.365 227 H CB -0.423 28.913 29.762 -0.710 0.000 1.421 227 H HN 0.125 nan 8.280 nan 0.000 0.533 228 F N -0.875 119.186 119.950 0.186 0.000 2.537 228 F HA 0.310 4.709 4.527 -0.214 0.000 0.277 228 F C 2.026 177.899 175.800 0.122 0.000 1.013 228 F CA 0.260 58.361 58.000 0.170 0.000 1.332 228 F CB -0.761 38.231 39.000 -0.012 0.000 1.108 228 F HN 0.096 nan 8.300 nan 0.000 0.679 229 G N 0.169 109.146 108.800 0.295 0.000 2.504 229 G HA2 0.229 4.060 3.960 -0.215 0.000 0.291 229 G HA3 0.229 4.060 3.960 -0.215 0.000 0.291 229 G C -0.361 174.647 174.900 0.181 0.000 1.345 229 G CA 0.123 45.370 45.100 0.245 0.000 1.090 229 G HN 0.249 nan 8.290 nan 0.000 0.591 230 Q N 0.000 119.898 119.800 0.164 0.000 2.315 230 Q HA 0.000 4.211 4.340 -0.215 0.000 0.214 230 Q CA 0.000 55.861 55.803 0.097 0.000 1.022 230 Q CB 0.000 28.766 28.738 0.047 0.000 1.108 230 Q HN 0.000 nan 8.270 nan 0.000 0.481