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 1t91_1_A DATA FIRST_RESID 7 DATA SEQUENCE VLLKVIILGD SGVGKTSLMN QYVNKKFSNQ YKATIGADFL TKEVMVDDRL DATA SEQUENCE VTMQIWDTAG LERFQSLGVA FYRGADCCVL VFDVTAPNTF KTLDSWRDEF DATA SEQUENCE LIQASPRDPE NFPFVVLGNK IDLENRQVAT KRAQAWCYSK NNIPYFETSA DATA SEQUENCE KEAINVEQAF QTIARNALKQ ETEVEL 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.109 176.094 0.025 0.000 1.182 7 V CA 0.000 62.312 62.300 0.021 0.000 1.235 7 V CB 0.000 31.835 31.823 0.020 0.000 1.184 8 L N 5.664 126.903 121.223 0.026 0.000 2.265 8 L HA 0.655 4.995 4.340 -0.000 0.000 0.289 8 L C -0.760 176.136 176.870 0.044 0.000 1.033 8 L CA -0.461 54.397 54.840 0.030 0.000 0.814 8 L CB 0.937 43.007 42.059 0.019 0.000 1.203 8 L HN 0.569 nan 8.230 nan 0.000 0.423 9 L N 5.996 127.253 121.223 0.057 0.000 2.257 9 L HA 0.402 4.742 4.340 -0.000 0.000 0.290 9 L C 0.010 176.946 176.870 0.110 0.000 1.044 9 L CA -0.318 54.566 54.840 0.073 0.000 0.810 9 L CB 1.144 43.246 42.059 0.071 0.000 1.193 9 L HN 0.580 nan 8.230 nan 0.000 0.425 10 K N 3.523 123.997 120.400 0.124 0.000 2.248 10 K HA 0.518 4.838 4.320 -0.000 0.000 0.281 10 K C -1.221 175.500 176.600 0.201 0.000 1.054 10 K CA -0.464 55.935 56.287 0.187 0.000 0.903 10 K CB 1.328 33.911 32.500 0.138 0.000 1.077 10 K HN 0.351 nan 8.250 nan 0.000 0.474 11 V N 6.048 126.127 119.914 0.275 0.000 2.495 11 V HA 0.409 4.529 4.120 -0.000 0.000 0.298 11 V C -0.358 175.914 176.094 0.298 0.000 1.031 11 V CA -0.996 61.445 62.300 0.235 0.000 0.871 11 V CB 1.649 33.608 31.823 0.228 0.000 0.988 11 V HN 0.661 nan 8.190 nan 0.000 0.432 12 I N 5.602 126.297 120.570 0.208 0.000 2.378 12 I HA 0.496 4.666 4.170 -0.000 0.000 0.291 12 I C -0.178 176.040 176.117 0.168 0.000 0.992 12 I CA -0.529 60.904 61.300 0.222 0.000 1.154 12 I CB 1.703 39.816 38.000 0.189 0.000 1.315 12 I HN 0.443 nan 8.210 nan 0.000 0.448 13 I N 6.911 127.595 120.570 0.191 0.000 2.321 13 I HA 0.426 4.596 4.170 -0.000 0.000 0.291 13 I C -0.249 175.904 176.117 0.061 0.000 0.998 13 I CA -0.383 60.987 61.300 0.118 0.000 1.227 13 I CB 1.244 39.326 38.000 0.137 0.000 1.368 13 I HN 0.284 nan 8.210 nan 0.000 0.466 14 L N 5.434 126.641 121.223 -0.026 0.000 2.323 14 L HA 0.983 5.322 4.340 -0.000 0.000 0.265 14 L C 0.146 176.667 176.870 -0.580 0.000 1.012 14 L CA -0.687 53.987 54.840 -0.277 0.000 0.820 14 L CB 2.208 44.223 42.059 -0.073 0.000 1.334 14 L HN 0.784 nan 8.230 nan 0.000 0.427 15 G N 0.116 108.127 108.800 -1.315 0.000 2.350 15 G HA2 0.103 4.063 3.960 -0.000 0.000 0.305 15 G HA3 0.103 4.063 3.960 -0.000 0.000 0.305 15 G C -1.920 172.626 174.900 -0.590 0.000 1.479 15 G CA -0.925 43.544 45.100 -1.053 0.000 0.949 15 G HN 0.415 nan 8.290 nan 0.000 0.651 16 D N -0.011 120.418 120.400 0.049 0.000 2.364 16 D HA 0.371 5.011 4.640 -0.000 0.000 0.236 16 D C 1.060 177.461 176.300 0.169 0.000 1.221 16 D CA 0.521 54.714 54.000 0.322 0.000 0.891 16 D CB 1.190 42.189 40.800 0.331 0.000 1.190 16 D HN 0.432 nan 8.370 nan 0.000 0.449 17 S N -0.661 115.159 115.700 0.200 0.000 2.549 17 S HA 0.353 4.822 4.470 -0.000 0.000 0.286 17 S C 1.274 175.916 174.600 0.070 0.000 1.314 17 S CA 0.586 58.882 58.200 0.161 0.000 1.062 17 S CB 0.158 63.466 63.200 0.180 0.000 0.865 17 S HN 0.651 nan 8.310 nan 0.000 0.498 18 G N 2.281 111.095 108.800 0.024 0.000 2.199 18 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.254 18 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.254 18 G C 0.839 175.729 174.900 -0.016 0.000 0.982 18 G CA 0.670 45.708 45.100 -0.103 0.000 0.632 18 G HN 1.711 nan 8.290 nan 0.000 0.529 19 V N -1.837 118.099 119.914 0.037 0.000 2.913 19 V HA 0.459 4.579 4.120 -0.000 0.000 0.260 19 V C 2.011 178.130 176.094 0.041 0.000 1.098 19 V CA 1.886 64.212 62.300 0.042 0.000 1.121 19 V CB -0.435 31.422 31.823 0.057 0.000 0.714 19 V HN 2.332 nan 8.190 nan 0.000 0.487 20 G N -0.075 108.766 108.800 0.068 0.000 2.141 20 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.164 20 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.164 20 G C 0.534 175.498 174.900 0.107 0.000 1.009 20 G CA 0.288 45.450 45.100 0.104 0.000 0.677 20 G HN 0.480 nan 8.290 nan 0.000 0.508 21 K N -0.232 120.221 120.400 0.088 0.000 2.009 21 K HA -0.100 4.220 4.320 -0.000 0.000 0.210 21 K C 2.569 179.239 176.600 0.116 0.000 1.049 21 K CA 2.030 58.370 56.287 0.090 0.000 0.929 21 K CB -0.370 32.166 32.500 0.060 0.000 0.714 21 K HN 0.318 nan 8.250 nan 0.000 0.440 22 T N 0.914 115.532 114.554 0.107 0.000 2.746 22 T HA -0.118 4.231 4.350 -0.000 0.000 0.267 22 T C 2.136 176.892 174.700 0.094 0.000 1.039 22 T CA 1.541 63.692 62.100 0.086 0.000 1.142 22 T CB -0.202 68.704 68.868 0.063 0.000 0.866 22 T HN 0.151 nan 8.240 nan 0.000 0.444 23 S N 1.248 117.025 115.700 0.128 0.000 2.368 23 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 23 S C 2.031 176.757 174.600 0.210 0.000 1.030 23 S CA 0.875 59.188 58.200 0.188 0.000 0.999 23 S CB -0.473 62.923 63.200 0.328 0.000 0.844 23 S HN 0.353 nan 8.310 nan 0.000 0.459 24 L N 0.884 122.222 121.223 0.191 0.000 2.017 24 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 24 L C 2.596 179.594 176.870 0.212 0.000 1.073 24 L CA 1.436 56.404 54.840 0.214 0.000 0.745 24 L CB -0.431 41.760 42.059 0.219 0.000 0.894 24 L HN 0.386 nan 8.230 nan 0.000 0.432 25 M N -0.220 119.482 119.600 0.172 0.000 2.086 25 M HA -0.199 4.281 4.480 -0.000 0.000 0.261 25 M C 1.972 178.292 176.300 0.035 0.000 1.067 25 M CA 1.765 57.122 55.300 0.095 0.000 1.116 25 M CB -0.153 32.504 32.600 0.094 0.000 1.348 25 M HN 0.249 nan 8.290 nan 0.000 0.407 26 N N 0.354 119.080 118.700 0.043 0.000 2.188 26 N HA -0.201 4.539 4.740 -0.000 0.000 0.184 26 N C 1.686 177.210 175.510 0.024 0.000 1.018 26 N CA 1.356 54.412 53.050 0.009 0.000 0.858 26 N CB -0.540 37.951 38.487 0.008 0.000 0.989 26 N HN 0.454 nan 8.380 nan 0.000 0.426 27 Q N 0.283 120.136 119.800 0.089 0.000 2.050 27 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 27 Q C 1.937 177.968 176.000 0.052 0.000 0.980 27 Q CA 1.366 57.227 55.803 0.097 0.000 0.840 27 Q CB -0.637 28.186 28.738 0.142 0.000 0.898 27 Q HN 0.478 nan 8.270 nan 0.000 0.424 28 Y N -0.528 119.698 120.300 -0.123 0.000 2.200 28 Y HA -0.089 4.461 4.550 -0.000 0.000 0.290 28 Y C 1.808 177.566 175.900 -0.238 0.000 1.137 28 Y CA 1.657 59.604 58.100 -0.255 0.000 1.163 28 Y CB -0.177 37.884 38.460 -0.666 0.000 0.988 28 Y HN 0.018 nan 8.280 nan 0.000 0.518 29 V N 0.552 120.247 119.914 -0.365 0.000 2.446 29 V HA -0.138 3.981 4.120 -0.000 0.000 0.244 29 V C 1.131 177.074 176.094 -0.251 0.000 1.039 29 V CA 1.892 63.950 62.300 -0.402 0.000 1.045 29 V CB -0.369 31.310 31.823 -0.240 0.000 0.681 29 V HN 0.418 nan 8.190 nan 0.000 0.459 30 N N -0.719 117.890 118.700 -0.152 0.000 2.177 30 N HA 0.097 4.837 4.740 -0.000 0.000 0.218 30 N C 0.039 175.509 175.510 -0.067 0.000 1.182 30 N CA -0.074 52.913 53.050 -0.104 0.000 0.882 30 N CB 0.585 39.024 38.487 -0.080 0.000 1.052 30 N HN 0.239 nan 8.380 nan 0.000 0.519 31 K N 0.786 121.152 120.400 -0.057 0.000 3.035 31 K HA -0.212 4.107 4.320 -0.000 0.000 0.262 31 K C -0.037 176.574 176.600 0.017 0.000 1.024 31 K CA 0.776 57.052 56.287 -0.017 0.000 0.748 31 K CB -1.508 30.974 32.500 -0.031 0.000 1.247 31 K HN 0.506 nan 8.250 nan 0.000 0.482 32 K N 0.190 120.612 120.400 0.036 0.000 2.427 32 K HA 0.547 4.867 4.320 -0.000 0.000 0.252 32 K C -1.390 175.294 176.600 0.139 0.000 0.931 32 K CA -0.830 55.494 56.287 0.062 0.000 0.793 32 K CB 1.348 33.852 32.500 0.008 0.000 1.211 32 K HN -0.044 nan 8.250 nan 0.000 0.426 33 F N 1.635 121.582 119.950 -0.005 0.000 2.576 33 F HA 0.554 5.081 4.527 -0.001 0.000 0.313 33 F C -1.374 174.430 175.800 0.007 0.000 1.078 33 F CA -0.382 57.622 58.000 0.006 0.000 0.921 33 F CB 2.461 41.467 39.000 0.011 0.000 1.232 33 F HN 0.505 nan 8.300 nan 0.000 0.459 34 S N 3.754 118.843 115.700 -1.017 0.000 2.619 34 S HA 0.318 4.788 4.470 -0.000 0.000 0.280 34 S C -0.153 173.921 174.600 -0.876 0.000 1.150 34 S CA -0.659 57.148 58.200 -0.655 0.000 0.978 34 S CB 1.098 64.099 63.200 -0.331 0.000 1.041 34 S HN 0.783 nan 8.310 nan 0.000 0.485 35 N N 2.334 120.793 118.700 -0.402 0.000 2.459 35 N HA 0.007 4.746 4.740 -0.000 0.000 0.181 35 N C 0.599 176.059 175.510 -0.084 0.000 1.046 35 N CA 0.364 53.324 53.050 -0.150 0.000 0.904 35 N CB 0.102 38.630 38.487 0.067 0.000 0.964 35 N HN 0.647 nan 8.380 nan 0.000 0.444 36 Q N 0.811 120.549 119.800 -0.103 0.000 2.296 36 Q HA -0.015 4.324 4.340 -0.000 0.000 0.262 36 Q C -1.099 174.905 176.000 0.007 0.000 0.981 36 Q CA -0.381 55.403 55.803 -0.031 0.000 0.905 36 Q CB 0.331 29.038 28.738 -0.052 0.000 1.186 36 Q HN 0.256 nan 8.270 nan 0.000 0.399 37 Y N 4.522 124.787 120.300 -0.058 0.000 2.336 37 Y HA 0.273 4.823 4.550 -0.000 0.000 0.335 37 Y C -1.130 174.753 175.900 -0.027 0.000 1.046 37 Y CA -0.265 57.813 58.100 -0.037 0.000 1.198 37 Y CB 0.749 39.210 38.460 0.002 0.000 1.182 37 Y HN 0.473 nan 8.280 nan 0.000 0.502 38 K N 5.998 126.068 120.400 -0.550 0.000 2.616 38 K HA 0.610 4.930 4.320 -0.000 0.000 0.241 38 K C -0.722 175.479 176.600 -0.666 0.000 0.961 38 K CA -0.777 55.176 56.287 -0.557 0.000 0.942 38 K CB 1.319 33.656 32.500 -0.272 0.000 1.153 38 K HN 0.783 nan 8.250 nan 0.000 0.452 39 A N 2.306 124.606 122.820 -0.867 0.000 2.565 39 A HA 0.074 4.393 4.320 -0.000 0.000 0.237 39 A C 0.186 177.675 177.584 -0.159 0.000 1.053 39 A CA 0.424 52.249 52.037 -0.354 0.000 0.755 39 A CB -0.029 18.977 19.000 0.009 0.000 0.980 39 A HN 0.589 nan 8.150 nan 0.000 0.506 40 T N 2.824 117.391 114.554 0.022 0.000 2.832 40 T HA 0.450 4.799 4.350 -0.000 0.000 0.296 40 T C -0.150 174.571 174.700 0.036 0.000 0.968 40 T CA 0.366 62.470 62.100 0.007 0.000 1.107 40 T CB 0.096 69.005 68.868 0.068 0.000 0.916 40 T HN 0.365 nan 8.240 nan 0.000 0.517 41 I N 3.233 123.763 120.570 -0.067 0.000 2.362 41 I HA 0.572 4.742 4.170 -0.000 0.000 0.289 41 I C 0.996 177.132 176.117 0.033 0.000 0.994 41 I CA 0.300 61.573 61.300 -0.045 0.000 1.158 41 I CB 0.927 38.789 38.000 -0.230 0.000 1.315 41 I HN 0.920 nan 8.210 nan 0.000 0.451 42 G N 4.545 113.422 108.800 0.128 0.000 2.512 42 G HA2 0.201 4.161 3.960 -0.000 0.000 0.254 42 G HA3 0.201 4.161 3.960 -0.000 0.000 0.254 42 G C -0.537 174.415 174.900 0.088 0.000 1.199 42 G CA -0.101 45.071 45.100 0.120 0.000 0.941 42 G HN 1.314 nan 8.290 nan 0.000 0.569 43 A N -0.559 122.263 122.820 0.004 0.000 2.520 43 A HA 0.764 5.084 4.320 -0.000 0.000 0.298 43 A C -0.882 176.652 177.584 -0.083 0.000 1.051 43 A CA 0.854 52.840 52.037 -0.084 0.000 0.690 43 A CB 2.241 20.964 19.000 -0.461 0.000 1.281 43 A HN 1.413 nan 8.150 nan 0.000 0.402 44 D N -0.375 119.950 120.400 -0.125 0.000 2.639 44 D HA 0.693 5.333 4.640 -0.000 0.000 0.271 44 D C -1.375 174.576 176.300 -0.581 0.000 1.254 44 D CA -0.097 53.658 54.000 -0.409 0.000 0.810 44 D CB 1.606 42.185 40.800 -0.368 0.000 1.351 44 D HN 0.562 nan 8.370 nan 0.000 0.427 45 F N 0.010 119.397 119.950 -0.939 0.000 2.593 45 F HA 0.820 5.347 4.527 -0.001 0.000 0.320 45 F C -1.709 173.816 175.800 -0.458 0.000 1.060 45 F CA -0.991 56.497 58.000 -0.852 0.000 0.940 45 F CB 0.848 38.966 39.000 -1.470 0.000 1.268 45 F HN 0.138 nan 8.300 nan 0.000 0.475 46 L N 1.131 122.284 121.223 -0.117 0.000 2.354 46 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 46 L C -0.396 176.513 176.870 0.064 0.000 1.005 46 L CA -0.277 54.506 54.840 -0.095 0.000 0.819 46 L CB 2.469 44.466 42.059 -0.103 0.000 1.311 46 L HN 0.910 nan 8.230 nan 0.000 0.423 47 T N 2.578 117.160 114.554 0.045 0.000 2.885 47 T HA 0.596 4.945 4.350 -0.000 0.000 0.285 47 T C -0.946 173.742 174.700 -0.022 0.000 1.019 47 T CA -0.693 61.441 62.100 0.057 0.000 1.010 47 T CB 1.545 70.466 68.868 0.089 0.000 1.022 47 T HN 0.450 nan 8.240 nan 0.000 0.466 48 K N 2.139 122.525 120.400 -0.023 0.000 2.615 48 K HA 0.245 4.565 4.320 -0.000 0.000 0.249 48 K C -1.000 175.575 176.600 -0.041 0.000 0.977 48 K CA -0.448 55.787 56.287 -0.087 0.000 0.833 48 K CB 1.383 33.755 32.500 -0.214 0.000 1.208 48 K HN 0.567 nan 8.250 nan 0.000 0.443 49 E N 2.796 122.969 120.200 -0.045 0.000 2.316 49 E HA 0.227 4.576 4.350 -0.000 0.000 0.275 49 E C -0.302 176.285 176.600 -0.022 0.000 1.029 49 E CA -0.466 55.922 56.400 -0.019 0.000 0.871 49 E CB 1.441 31.130 29.700 -0.019 0.000 1.022 49 E HN 0.431 nan 8.360 nan 0.000 0.418 50 V N -0.194 119.726 119.914 0.010 0.000 3.181 50 V HA 0.520 4.639 4.120 -0.000 0.000 0.308 50 V C -0.760 175.353 176.094 0.031 0.000 1.214 50 V CA -1.266 61.048 62.300 0.023 0.000 1.053 50 V CB 2.230 34.096 31.823 0.071 0.000 1.069 50 V HN 0.474 nan 8.190 nan 0.000 0.441 51 M N 2.432 122.052 119.600 0.033 0.000 2.088 51 M HA 0.515 4.994 4.480 -0.000 0.000 0.346 51 M C -0.768 175.556 176.300 0.039 0.000 1.111 51 M CA -0.449 54.868 55.300 0.029 0.000 1.017 51 M CB 1.072 33.684 32.600 0.021 0.000 1.568 51 M HN 0.594 nan 8.290 nan 0.000 0.445 52 V N 4.605 124.541 119.914 0.036 0.000 2.304 52 V HA 0.185 4.304 4.120 -0.000 0.000 0.269 52 V C -0.058 176.052 176.094 0.027 0.000 1.036 52 V CA -0.570 61.752 62.300 0.036 0.000 0.840 52 V CB 0.359 32.203 31.823 0.034 0.000 1.036 52 V HN 0.864 nan 8.190 nan 0.000 0.466 53 D N 3.954 124.370 120.400 0.027 0.000 2.803 53 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 53 D C 0.543 176.854 176.300 0.018 0.000 1.182 53 D CA 1.299 55.312 54.000 0.022 0.000 0.726 53 D CB -0.679 40.133 40.800 0.020 0.000 0.987 53 D HN 0.994 nan 8.370 nan 0.000 0.412 54 D N -0.379 120.032 120.400 0.018 0.000 2.723 54 D HA -0.248 4.392 4.640 -0.000 0.000 0.236 54 D C -0.226 176.082 176.300 0.014 0.000 1.138 54 D CA 1.219 55.228 54.000 0.015 0.000 0.676 54 D CB -0.400 40.408 40.800 0.013 0.000 1.069 54 D HN 0.641 nan 8.370 nan 0.000 0.430 55 R N 0.306 120.816 120.500 0.017 0.000 2.515 55 R HA 0.456 4.796 4.340 -0.000 0.000 0.291 55 R C -1.260 175.051 176.300 0.018 0.000 1.046 55 R CA -0.947 55.162 56.100 0.016 0.000 0.914 55 R CB 0.802 31.112 30.300 0.016 0.000 1.191 55 R HN 0.080 nan 8.270 nan 0.000 0.435 56 L N 5.830 127.063 121.223 0.015 0.000 2.331 56 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 56 L C -0.797 176.084 176.870 0.019 0.000 1.106 56 L CA 0.067 54.916 54.840 0.016 0.000 0.824 56 L CB 1.489 43.554 42.059 0.010 0.000 1.142 56 L HN 0.458 nan 8.230 nan 0.000 0.443 57 V N 0.762 120.690 119.914 0.024 0.000 3.147 57 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 57 V C -0.378 175.736 176.094 0.032 0.000 1.209 57 V CA -0.561 61.756 62.300 0.029 0.000 1.023 57 V CB 1.898 33.743 31.823 0.037 0.000 1.059 57 V HN 0.666 nan 8.190 nan 0.000 0.435 58 T N 5.535 120.109 114.554 0.032 0.000 2.781 58 T HA 0.461 4.810 4.350 -0.000 0.000 0.305 58 T C -0.028 174.703 174.700 0.051 0.000 1.001 58 T CA -0.233 61.886 62.100 0.033 0.000 0.950 58 T CB 0.385 69.267 68.868 0.024 0.000 0.955 58 T HN 0.626 nan 8.240 nan 0.000 0.471 59 M N 3.584 123.226 119.600 0.069 0.000 2.156 59 M HA 0.189 4.668 4.480 -0.000 0.000 0.345 59 M C 0.384 176.747 176.300 0.106 0.000 1.398 59 M CA 0.019 55.385 55.300 0.110 0.000 1.148 59 M CB 0.613 33.312 32.600 0.164 0.000 1.663 59 M HN 0.574 nan 8.290 nan 0.000 0.464 60 Q N 4.690 124.558 119.800 0.113 0.000 2.430 60 Q HA 0.424 4.764 4.340 -0.000 0.000 0.245 60 Q C -1.104 175.023 176.000 0.210 0.000 1.021 60 Q CA -0.259 55.596 55.803 0.087 0.000 0.867 60 Q CB 0.529 29.261 28.738 -0.011 0.000 1.210 60 Q HN 0.648 nan 8.270 nan 0.000 0.487 61 I N 3.870 124.547 120.570 0.179 0.000 2.312 61 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 61 I C -0.759 175.475 176.117 0.194 0.000 1.031 61 I CA -0.570 60.874 61.300 0.241 0.000 1.293 61 I CB 0.471 38.590 38.000 0.199 0.000 1.403 61 I HN 0.500 nan 8.210 nan 0.000 0.484 62 W N 5.484 126.879 121.300 0.158 0.000 2.331 62 W HA 0.275 4.935 4.660 -0.000 0.000 0.306 62 W C 0.200 176.764 176.519 0.074 0.000 1.162 62 W CA -0.228 57.187 57.345 0.117 0.000 1.232 62 W CB 0.555 30.071 29.460 0.092 0.000 1.235 62 W HN 0.344 nan 8.180 nan 0.000 0.479 63 D N 2.204 122.714 120.400 0.184 0.000 2.177 63 D HA 0.411 5.051 4.640 -0.000 0.000 0.247 63 D C -0.052 176.320 176.300 0.120 0.000 1.063 63 D CA -0.014 54.061 54.000 0.125 0.000 0.867 63 D CB 1.233 42.062 40.800 0.049 0.000 1.168 63 D HN 0.318 nan 8.370 nan 0.000 0.445 64 T N -0.360 114.272 114.554 0.130 0.000 2.907 64 T HA 0.777 5.126 4.350 -0.000 0.000 0.290 64 T C -0.295 174.499 174.700 0.157 0.000 1.066 64 T CA -1.047 61.147 62.100 0.156 0.000 1.012 64 T CB 1.346 70.352 68.868 0.229 0.000 1.184 64 T HN 0.360 nan 8.240 nan 0.000 0.522 65 A N 0.380 123.329 122.820 0.216 0.000 2.362 65 A HA 0.618 4.938 4.320 -0.000 0.000 0.276 65 A C 1.422 179.175 177.584 0.282 0.000 1.153 65 A CA -0.140 52.053 52.037 0.259 0.000 0.813 65 A CB -0.182 19.009 19.000 0.318 0.000 1.081 65 A HN 1.192 nan 8.150 nan 0.000 0.507 66 G N 2.069 111.023 108.800 0.257 0.000 2.430 66 G HA2 0.144 4.104 3.960 -0.000 0.000 0.216 66 G HA3 0.144 4.104 3.960 -0.000 0.000 0.216 66 G C 0.584 175.691 174.900 0.346 0.000 1.146 66 G CA -0.007 45.261 45.100 0.279 0.000 0.793 66 G HN 0.607 nan 8.290 nan 0.000 0.537 67 L N 1.104 122.480 121.223 0.256 0.000 2.360 67 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 67 L C 1.587 178.512 176.870 0.093 0.000 1.121 67 L CA -0.307 54.597 54.840 0.107 0.000 0.845 67 L CB 1.556 43.554 42.059 -0.101 0.000 1.143 67 L HN 0.260 nan 8.230 nan 0.000 0.452 68 E N 3.027 123.266 120.200 0.065 0.000 2.160 68 E HA -0.209 4.140 4.350 -0.000 0.000 0.195 68 E C 1.800 178.410 176.600 0.017 0.000 0.991 68 E CA 1.273 57.712 56.400 0.065 0.000 0.810 68 E CB 0.260 29.973 29.700 0.021 0.000 0.742 68 E HN 0.555 nan 8.360 nan 0.000 0.466 69 R N -0.717 119.708 120.500 -0.125 0.000 2.120 69 R HA -0.116 4.223 4.340 -0.000 0.000 0.234 69 R C 1.307 177.598 176.300 -0.015 0.000 1.123 69 R CA 1.094 57.085 56.100 -0.181 0.000 0.975 69 R CB -0.091 29.946 30.300 -0.438 0.000 0.866 69 R HN 0.188 nan 8.270 nan 0.000 0.446 70 F N 0.835 120.848 119.950 0.105 0.000 2.664 70 F HA 0.223 4.750 4.527 -0.000 0.000 0.303 70 F C 0.489 176.363 175.800 0.123 0.000 1.092 70 F CA -0.554 57.505 58.000 0.098 0.000 1.305 70 F CB -0.281 38.773 39.000 0.089 0.000 1.054 70 F HN -0.147 nan 8.300 nan 0.000 0.565 71 Q N 1.194 121.165 119.800 0.285 0.000 2.304 71 Q HA 0.258 4.598 4.340 -0.000 0.000 0.260 71 Q C 0.648 176.789 176.000 0.234 0.000 0.965 71 Q CA -0.286 55.680 55.803 0.271 0.000 0.898 71 Q CB 1.222 30.116 28.738 0.260 0.000 1.196 71 Q HN 0.289 nan 8.270 nan 0.000 0.402 72 S N 1.987 117.835 115.700 0.247 0.000 2.614 72 S HA 0.231 4.701 4.470 -0.000 0.000 0.265 72 S C 0.874 175.605 174.600 0.217 0.000 1.303 72 S CA -0.679 57.650 58.200 0.215 0.000 1.000 72 S CB 0.715 64.045 63.200 0.217 0.000 0.935 72 S HN 0.671 nan 8.310 nan 0.000 0.551 73 L N 0.791 122.116 121.223 0.170 0.000 2.375 73 L HA 0.220 4.560 4.340 -0.000 0.000 0.215 73 L C 1.703 178.669 176.870 0.159 0.000 1.108 73 L CA 0.265 55.188 54.840 0.138 0.000 0.830 73 L CB -0.803 41.314 42.059 0.096 0.000 0.959 73 L HN 0.941 nan 8.230 nan 0.000 0.457 74 G N -0.136 108.788 108.800 0.206 0.000 2.335 74 G HA2 0.226 4.185 3.960 -0.000 0.000 0.268 74 G HA3 0.226 4.185 3.960 -0.000 0.000 0.268 74 G C 0.193 175.308 174.900 0.357 0.000 1.228 74 G CA -0.023 45.222 45.100 0.242 0.000 0.968 74 G HN 0.006 nan 8.290 nan 0.000 0.459 75 V N 2.557 122.587 119.914 0.193 0.000 3.252 75 V HA 0.367 4.487 4.120 -0.000 0.000 0.320 75 V C 1.926 177.941 176.094 -0.132 0.000 1.459 75 V CA 0.901 63.219 62.300 0.031 0.000 1.095 75 V CB -0.008 31.760 31.823 -0.092 0.000 0.997 75 V HN 0.836 nan 8.190 nan 0.000 0.469 76 A N 0.716 123.547 122.820 0.017 0.000 2.015 76 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 76 A C 1.727 179.253 177.584 -0.096 0.000 1.163 76 A CA 1.899 53.922 52.037 -0.024 0.000 0.646 76 A CB -0.695 18.339 19.000 0.057 0.000 0.806 76 A HN 0.921 nan 8.150 nan 0.000 0.448 77 F N -2.499 117.352 119.950 -0.163 0.000 2.408 77 F HA -0.054 4.473 4.527 -0.000 0.000 0.300 77 F C 1.750 177.226 175.800 -0.541 0.000 1.090 77 F CA 0.540 58.216 58.000 -0.540 0.000 1.427 77 F CB -0.764 37.535 39.000 -1.168 0.000 1.070 77 F HN 0.195 nan 8.300 nan 0.000 0.549 78 Y N 1.198 120.944 120.300 -0.924 0.000 2.130 78 Y HA -0.061 4.488 4.550 -0.000 0.000 0.287 78 Y C 2.661 178.302 175.900 -0.431 0.000 1.124 78 Y CA 1.701 59.390 58.100 -0.685 0.000 1.118 78 Y CB -0.742 37.260 38.460 -0.762 0.000 0.994 78 Y HN -0.141 nan 8.280 nan 0.000 0.497 79 R N -0.625 119.759 120.500 -0.193 0.000 2.196 79 R HA -0.238 4.102 4.340 -0.000 0.000 0.259 79 R C 2.015 178.257 176.300 -0.096 0.000 1.154 79 R CA 1.496 57.494 56.100 -0.169 0.000 0.976 79 R CB -1.024 29.196 30.300 -0.134 0.000 0.888 79 R HN 0.437 nan 8.270 nan 0.000 0.453 80 G N -0.383 108.380 108.800 -0.062 0.000 3.284 80 G HA2 0.340 4.300 3.960 -0.000 0.000 0.236 80 G HA3 0.340 4.300 3.960 -0.000 0.000 0.236 80 G C 0.073 175.016 174.900 0.071 0.000 1.158 80 G CA 0.125 45.229 45.100 0.006 0.000 0.774 80 G HN 0.397 nan 8.290 nan 0.000 0.545 81 A N 0.368 123.244 122.820 0.094 0.000 2.561 81 A HA 0.300 4.619 4.320 -0.000 0.000 0.234 81 A C 0.897 178.732 177.584 0.418 0.000 1.055 81 A CA 0.296 52.483 52.037 0.249 0.000 0.756 81 A CB 0.438 19.680 19.000 0.404 0.000 0.986 81 A HN 0.229 nan 8.150 nan 0.000 0.505 82 D N -0.396 120.174 120.400 0.284 0.000 2.392 82 D HA 0.174 4.814 4.640 -0.000 0.000 0.206 82 D C -0.123 176.119 176.300 -0.096 0.000 1.046 82 D CA 0.686 54.756 54.000 0.116 0.000 0.865 82 D CB 0.515 41.340 40.800 0.041 0.000 0.969 82 D HN 0.490 nan 8.370 nan 0.000 0.509 83 C N 0.393 119.732 119.300 0.065 0.000 3.181 83 C HA 0.491 4.950 4.460 -0.000 0.000 0.362 83 C C -1.345 173.603 174.990 -0.070 0.000 1.125 83 C CA -1.025 57.922 59.018 -0.119 0.000 1.265 83 C CB 0.667 28.327 27.740 -0.133 0.000 1.632 83 C HN 0.330 nan 8.230 nan 0.000 0.525 84 C N 5.815 124.935 119.300 -0.300 0.000 2.345 84 C HA 0.820 5.280 4.460 -0.000 0.000 0.323 84 C C -0.484 174.441 174.990 -0.108 0.000 1.276 84 C CA -0.142 58.606 59.018 -0.449 0.000 1.543 84 C CB 0.005 26.939 27.740 -1.343 0.000 2.211 84 C HN 0.783 nan 8.230 nan 0.000 0.493 85 V N 7.938 127.843 119.914 -0.014 0.000 2.370 85 V HA 0.408 4.527 4.120 -0.000 0.000 0.279 85 V C -0.036 176.114 176.094 0.093 0.000 1.029 85 V CA -0.233 62.085 62.300 0.030 0.000 0.870 85 V CB 1.285 33.077 31.823 -0.052 0.000 0.984 85 V HN 0.751 nan 8.190 nan 0.000 0.451 86 L N 5.926 127.252 121.223 0.173 0.000 2.287 86 L HA 0.643 4.983 4.340 -0.000 0.000 0.287 86 L C -0.561 176.409 176.870 0.168 0.000 1.022 86 L CA -0.610 54.336 54.840 0.177 0.000 0.814 86 L CB 1.725 43.960 42.059 0.293 0.000 1.217 86 L HN 0.350 nan 8.230 nan 0.000 0.420 87 V N 3.695 123.655 119.914 0.076 0.000 2.555 87 V HA 0.566 4.686 4.120 -0.000 0.000 0.302 87 V C -0.388 175.810 176.094 0.174 0.000 1.038 87 V CA -0.605 61.747 62.300 0.087 0.000 0.887 87 V CB 1.636 33.462 31.823 0.005 0.000 0.991 87 V HN 0.593 nan 8.190 nan 0.000 0.434 88 F N 0.764 120.762 119.950 0.080 0.000 2.629 88 F HA 0.783 5.310 4.527 -0.000 0.000 0.316 88 F C -0.884 174.975 175.800 0.097 0.000 1.081 88 F CA -1.171 56.887 58.000 0.097 0.000 0.954 88 F CB 1.704 40.796 39.000 0.154 0.000 1.337 88 F HN 0.418 nan 8.300 nan 0.000 0.474 89 D N 1.671 122.190 120.400 0.199 0.000 2.373 89 D HA 0.235 4.875 4.640 -0.000 0.000 0.227 89 D C 0.881 177.272 176.300 0.152 0.000 1.091 89 D CA -0.306 53.732 54.000 0.063 0.000 0.840 89 D CB 1.873 42.727 40.800 0.091 0.000 1.060 89 D HN 0.468 nan 8.370 nan 0.000 0.502 90 V N 3.410 123.310 119.914 -0.022 0.000 2.660 90 V HA -0.227 3.892 4.120 -0.000 0.000 0.257 90 V C 2.246 178.398 176.094 0.097 0.000 1.088 90 V CA 2.467 64.817 62.300 0.084 0.000 1.106 90 V CB -0.797 31.012 31.823 -0.023 0.000 0.686 90 V HN 0.802 nan 8.190 nan 0.000 0.481 91 T N -2.823 111.771 114.554 0.067 0.000 3.086 91 T HA 0.446 4.796 4.350 -0.000 0.000 0.250 91 T C 0.532 175.273 174.700 0.068 0.000 1.074 91 T CA 0.545 62.677 62.100 0.053 0.000 0.988 91 T CB 0.255 69.141 68.868 0.031 0.000 0.988 91 T HN 0.430 nan 8.240 nan 0.000 0.530 92 A N 2.805 125.691 122.820 0.109 0.000 2.763 92 A HA 0.633 4.952 4.320 -0.000 0.000 0.325 92 A C -1.551 176.120 177.584 0.145 0.000 1.209 92 A CA -1.587 50.515 52.037 0.108 0.000 0.764 92 A CB 1.183 20.242 19.000 0.099 0.000 1.120 92 A HN 0.086 nan 8.150 nan 0.000 0.463 93 P HA -0.269 nan 4.420 nan 0.000 0.217 93 P C 1.231 178.603 177.300 0.120 0.000 1.148 93 P CA 1.399 64.564 63.100 0.109 0.000 0.834 93 P CB 0.108 31.844 31.700 0.059 0.000 0.783 94 N N 0.442 119.197 118.700 0.091 0.000 2.104 94 N HA -0.143 4.596 4.740 -0.000 0.000 0.190 94 N C 1.640 177.202 175.510 0.087 0.000 1.024 94 N CA 2.579 55.670 53.050 0.068 0.000 0.853 94 N CB -0.666 37.857 38.487 0.059 0.000 1.008 94 N HN 0.215 nan 8.380 nan 0.000 0.424 95 T N -2.540 112.102 114.554 0.147 0.000 2.962 95 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 95 T C 1.746 176.548 174.700 0.170 0.000 1.088 95 T CA 0.491 62.711 62.100 0.201 0.000 1.127 95 T CB -0.607 68.412 68.868 0.252 0.000 0.883 95 T HN 0.229 nan 8.240 nan 0.000 0.493 96 F N 2.045 121.933 119.950 -0.103 0.000 2.270 96 F HA 0.354 4.880 4.527 -0.000 0.000 0.295 96 F C 2.064 177.585 175.800 -0.465 0.000 1.087 96 F CA 0.434 58.130 58.000 -0.507 0.000 1.365 96 F CB -0.059 38.528 39.000 -0.688 0.000 1.056 96 F HN -0.005 nan 8.300 nan 0.000 0.506 97 K N -0.338 119.868 120.400 -0.323 0.000 2.439 97 K HA -0.063 4.257 4.320 -0.000 0.000 0.197 97 K C 1.601 178.013 176.600 -0.314 0.000 1.041 97 K CA 1.463 57.532 56.287 -0.365 0.000 0.970 97 K CB -0.374 32.046 32.500 -0.133 0.000 0.773 97 K HN 0.408 nan 8.250 nan 0.000 0.479 98 T N -1.484 112.943 114.554 -0.211 0.000 3.107 98 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 98 T C 1.729 176.383 174.700 -0.076 0.000 1.096 98 T CA -0.080 61.947 62.100 -0.122 0.000 1.012 98 T CB -0.118 68.755 68.868 0.008 0.000 0.977 98 T HN 0.027 nan 8.240 nan 0.000 0.527 99 L N 1.193 122.259 121.223 -0.261 0.000 2.043 99 L HA -0.143 4.196 4.340 -0.000 0.000 0.212 99 L C 2.609 179.503 176.870 0.039 0.000 1.075 99 L CA 1.656 56.352 54.840 -0.240 0.000 0.752 99 L CB -0.618 40.762 42.059 -1.131 0.000 0.891 99 L HN 0.254 nan 8.230 nan 0.000 0.432 100 D N -0.434 119.989 120.400 0.038 0.000 2.144 100 D HA -0.150 4.489 4.640 -0.000 0.000 0.199 100 D C 2.370 178.716 176.300 0.077 0.000 0.984 100 D CA 1.770 55.892 54.000 0.203 0.000 0.834 100 D CB 0.049 40.944 40.800 0.158 0.000 0.955 100 D HN 0.403 nan 8.370 nan 0.000 0.465 101 S N -0.622 115.056 115.700 -0.038 0.000 2.383 101 S HA -0.167 4.303 4.470 -0.000 0.000 0.227 101 S C 2.091 176.639 174.600 -0.086 0.000 1.026 101 S CA 0.529 58.648 58.200 -0.135 0.000 0.981 101 S CB -0.978 62.045 63.200 -0.296 0.000 0.818 101 S HN 0.394 nan 8.310 nan 0.000 0.472 102 W N 2.025 123.368 121.300 0.071 0.000 2.381 102 W HA 0.137 4.797 4.660 -0.000 0.000 0.301 102 W C 3.026 179.673 176.519 0.213 0.000 1.205 102 W CA 0.720 58.152 57.345 0.144 0.000 1.285 102 W CB -0.162 29.384 29.460 0.144 0.000 1.133 102 W HN 0.263 nan 8.180 nan 0.000 0.521 103 R N 0.776 121.513 120.500 0.395 0.000 2.083 103 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 103 R C 1.601 178.067 176.300 0.276 0.000 1.137 103 R CA 2.267 58.527 56.100 0.267 0.000 0.951 103 R CB -0.553 29.745 30.300 -0.005 0.000 0.851 103 R HN 0.036 nan 8.270 nan 0.000 0.434 104 D N 0.108 120.601 120.400 0.156 0.000 2.144 104 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 104 D C 1.761 178.107 176.300 0.077 0.000 0.984 104 D CA 1.361 55.414 54.000 0.088 0.000 0.834 104 D CB -0.206 40.604 40.800 0.017 0.000 0.955 104 D HN 0.374 nan 8.370 nan 0.000 0.465 105 E N 0.198 120.458 120.200 0.101 0.000 2.077 105 E HA -0.180 4.169 4.350 -0.000 0.000 0.193 105 E C 1.905 178.512 176.600 0.013 0.000 0.989 105 E CA 0.737 57.158 56.400 0.035 0.000 0.800 105 E CB -0.547 29.212 29.700 0.099 0.000 0.746 105 E HN 0.261 nan 8.360 nan 0.000 0.452 106 F N 0.789 120.821 119.950 0.138 0.000 2.075 106 F HA -0.121 4.406 4.527 -0.000 0.000 0.297 106 F C 1.868 177.652 175.800 -0.027 0.000 1.113 106 F CA 1.689 59.772 58.000 0.139 0.000 1.218 106 F CB -0.336 38.882 39.000 0.363 0.000 0.984 106 F HN 0.052 nan 8.300 nan 0.000 0.472 107 L N 0.040 121.329 121.223 0.110 0.000 2.013 107 L HA -0.280 4.059 4.340 -0.000 0.000 0.212 107 L C 2.522 179.257 176.870 -0.226 0.000 1.073 107 L CA 1.698 56.508 54.840 -0.050 0.000 0.753 107 L CB -0.818 41.308 42.059 0.112 0.000 0.890 107 L HN 0.233 nan 8.230 nan 0.000 0.432 108 I N -0.786 119.669 120.570 -0.192 0.000 2.179 108 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 108 I C 2.710 178.625 176.117 -0.335 0.000 1.088 108 I CA 1.118 62.286 61.300 -0.220 0.000 1.357 108 I CB -0.293 37.602 38.000 -0.175 0.000 1.051 108 I HN 0.364 nan 8.210 nan 0.000 0.409 109 Q N 0.424 119.916 119.800 -0.512 0.000 2.123 109 Q HA -0.025 4.314 4.340 -0.000 0.000 0.199 109 Q C 2.308 177.947 176.000 -0.601 0.000 0.966 109 Q CA 1.662 57.062 55.803 -0.672 0.000 0.845 109 Q CB -0.368 27.594 28.738 -1.294 0.000 0.907 109 Q HN 0.550 nan 8.270 nan 0.000 0.439 110 A N 0.280 122.664 122.820 -0.726 0.000 2.030 110 A HA 0.072 4.391 4.320 -0.000 0.000 0.215 110 A C 0.901 178.229 177.584 -0.427 0.000 1.164 110 A CA 0.542 52.192 52.037 -0.646 0.000 0.697 110 A CB 0.101 18.397 19.000 -1.174 0.000 0.827 110 A HN 0.196 nan 8.150 nan 0.000 0.457 111 S N 0.329 115.804 115.700 -0.374 0.000 3.550 111 S HA -0.093 4.377 4.470 -0.000 0.000 0.372 111 S C -2.386 172.110 174.600 -0.173 0.000 0.966 111 S CA 0.631 58.698 58.200 -0.223 0.000 1.229 111 S CB -1.666 61.432 63.200 -0.169 0.000 0.917 111 S HN 0.600 nan 8.310 nan 0.000 0.496 112 P HA 0.313 nan 4.420 nan 0.000 0.272 112 P C 0.326 177.632 177.300 0.009 0.000 1.223 112 P CA -0.527 62.525 63.100 -0.081 0.000 0.784 112 P CB 0.562 32.176 31.700 -0.143 0.000 0.923 113 R N 1.635 122.171 120.500 0.060 0.000 2.490 113 R HA 0.192 4.532 4.340 -0.000 0.000 0.278 113 R C -0.300 176.056 176.300 0.094 0.000 1.069 113 R CA -0.159 55.974 56.100 0.055 0.000 1.080 113 R CB -0.056 30.272 30.300 0.047 0.000 1.030 113 R HN 0.518 nan 8.270 nan 0.000 0.491 114 D N 2.932 123.375 120.400 0.073 0.000 2.828 114 D HA -0.082 4.558 4.640 -0.000 0.000 0.241 114 D C -1.858 174.526 176.300 0.139 0.000 1.142 114 D CA 0.186 54.238 54.000 0.086 0.000 0.755 114 D CB -0.011 40.837 40.800 0.080 0.000 1.014 114 D HN 0.514 nan 8.370 nan 0.000 0.420 115 P HA -0.186 nan 4.420 nan 0.000 0.216 115 P C 1.251 178.695 177.300 0.240 0.000 1.157 115 P CA 1.148 64.361 63.100 0.189 0.000 0.880 115 P CB 0.170 31.940 31.700 0.117 0.000 0.791 116 E N -1.079 119.206 120.200 0.142 0.000 2.265 116 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 116 E C 1.096 177.773 176.600 0.128 0.000 0.996 116 E CA 0.856 57.321 56.400 0.108 0.000 0.832 116 E CB -0.843 28.878 29.700 0.035 0.000 0.756 116 E HN 0.398 nan 8.360 nan 0.000 0.491 117 N N -0.324 118.463 118.700 0.145 0.000 2.205 117 N HA 0.015 4.755 4.740 -0.000 0.000 0.201 117 N C -0.167 175.415 175.510 0.121 0.000 1.128 117 N CA -0.201 52.914 53.050 0.108 0.000 0.867 117 N CB 0.297 38.819 38.487 0.059 0.000 0.996 117 N HN 0.066 nan 8.380 nan 0.000 0.503 118 F N 3.332 123.338 119.950 0.093 0.000 2.518 118 F HA 0.221 4.747 4.527 -0.000 0.000 0.359 118 F C -1.942 173.829 175.800 -0.048 0.000 1.118 118 F CA -1.764 56.246 58.000 0.017 0.000 1.287 118 F CB 0.691 39.703 39.000 0.021 0.000 1.132 118 F HN -0.100 nan 8.300 nan 0.000 0.587 119 P HA 0.123 nan 4.420 nan 0.000 0.269 119 P C -1.286 175.797 177.300 -0.361 0.000 1.252 119 P CA 0.536 63.353 63.100 -0.472 0.000 0.780 119 P CB -0.001 31.375 31.700 -0.539 0.000 0.829 120 F N 2.140 122.096 119.950 0.010 0.000 2.546 120 F HA 0.560 5.087 4.527 -0.000 0.000 0.320 120 F C 0.027 175.864 175.800 0.062 0.000 1.076 120 F CA -0.826 57.204 58.000 0.050 0.000 0.928 120 F CB 1.899 40.958 39.000 0.098 0.000 1.189 120 F HN -0.046 nan 8.300 nan 0.000 0.465 121 V N 3.265 123.340 119.914 0.269 0.000 2.623 121 V HA 0.459 4.579 4.120 -0.000 0.000 0.304 121 V C -0.912 175.352 176.094 0.283 0.000 1.054 121 V CA -0.846 61.595 62.300 0.235 0.000 0.882 121 V CB 1.950 33.825 31.823 0.086 0.000 1.002 121 V HN 0.485 nan 8.190 nan 0.000 0.424 122 V N 6.106 126.256 119.914 0.394 0.000 2.427 122 V HA 0.543 4.663 4.120 -0.000 0.000 0.286 122 V C -0.301 176.060 176.094 0.445 0.000 1.034 122 V CA -0.505 62.080 62.300 0.476 0.000 0.893 122 V CB 1.682 33.899 31.823 0.657 0.000 0.982 122 V HN 0.641 nan 8.190 nan 0.000 0.452 123 L N 4.210 125.609 121.223 0.293 0.000 2.349 123 L HA 0.649 4.989 4.340 -0.000 0.000 0.278 123 L C 0.607 177.400 176.870 -0.129 0.000 0.996 123 L CA -0.480 54.408 54.840 0.080 0.000 0.825 123 L CB 1.783 43.819 42.059 -0.039 0.000 1.243 123 L HN 0.761 nan 8.230 nan 0.000 0.412 124 G N 1.596 110.237 108.800 -0.264 0.000 2.475 124 G HA2 0.247 4.207 3.960 -0.000 0.000 0.322 124 G HA3 0.247 4.207 3.960 -0.000 0.000 0.322 124 G C -0.459 174.166 174.900 -0.458 0.000 1.044 124 G CA -0.239 44.360 45.100 -0.835 0.000 1.047 124 G HN 0.563 nan 8.290 nan 0.000 0.436 125 N N 1.217 119.663 118.700 -0.422 0.000 2.458 125 N HA 0.324 5.064 4.740 -0.000 0.000 0.271 125 N C 0.611 176.034 175.510 -0.146 0.000 1.210 125 N CA -0.525 52.403 53.050 -0.204 0.000 0.978 125 N CB 0.554 38.968 38.487 -0.122 0.000 1.206 125 N HN 0.481 nan 8.380 nan 0.000 0.536 126 K N 0.324 120.670 120.400 -0.089 0.000 3.218 126 K HA -0.134 4.186 4.320 -0.000 0.000 0.276 126 K C 0.805 177.370 176.600 -0.060 0.000 1.173 126 K CA 0.781 57.031 56.287 -0.061 0.000 0.812 126 K CB -2.115 30.367 32.500 -0.030 0.000 1.275 126 K HN 0.644 nan 8.250 nan 0.000 0.504 127 I N -1.462 119.065 120.570 -0.072 0.000 2.756 127 I HA -0.178 3.992 4.170 -0.000 0.000 0.262 127 I C 1.843 177.933 176.117 -0.045 0.000 1.225 127 I CA 1.499 62.767 61.300 -0.054 0.000 1.472 127 I CB -0.339 37.627 38.000 -0.057 0.000 1.094 127 I HN 0.162 nan 8.210 nan 0.000 0.454 128 D N 2.137 122.503 120.400 -0.057 0.000 2.312 128 D HA -0.071 4.568 4.640 -0.000 0.000 0.211 128 D C 0.979 177.257 176.300 -0.036 0.000 0.964 128 D CA 0.441 54.408 54.000 -0.054 0.000 0.877 128 D CB -0.169 40.581 40.800 -0.083 0.000 0.924 128 D HN 0.419 nan 8.370 nan 0.000 0.515 129 L N 1.600 122.807 121.223 -0.027 0.000 2.371 129 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 129 L C 1.946 178.811 176.870 -0.008 0.000 1.124 129 L CA -0.450 54.383 54.840 -0.012 0.000 0.816 129 L CB 1.249 43.305 42.059 -0.004 0.000 1.129 129 L HN -0.003 nan 8.230 nan 0.000 0.448 130 E N 1.556 121.754 120.200 -0.003 0.000 2.208 130 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 130 E C 0.483 177.084 176.600 0.002 0.000 0.988 130 E CA 0.628 57.027 56.400 -0.001 0.000 0.828 130 E CB -0.218 29.482 29.700 -0.000 0.000 0.763 130 E HN 0.704 nan 8.360 nan 0.000 0.478 131 N N 2.276 120.979 118.700 0.005 0.000 2.878 131 N HA -0.033 4.706 4.740 -0.000 0.000 0.282 131 N C -0.340 175.176 175.510 0.011 0.000 1.284 131 N CA -0.151 52.904 53.050 0.008 0.000 1.053 131 N CB -0.094 38.399 38.487 0.011 0.000 1.382 131 N HN 0.111 nan 8.380 nan 0.000 0.529 132 R N 0.398 120.904 120.500 0.009 0.000 2.623 132 R HA -0.002 4.338 4.340 -0.000 0.000 0.271 132 R C 0.339 176.648 176.300 0.015 0.000 1.043 132 R CA 0.503 56.612 56.100 0.014 0.000 1.083 132 R CB 0.589 30.896 30.300 0.011 0.000 0.974 132 R HN 0.349 nan 8.270 nan 0.000 0.436 133 Q N 2.208 122.021 119.800 0.022 0.000 2.179 133 Q HA 0.173 4.513 4.340 -0.000 0.000 0.244 133 Q C -0.796 175.197 176.000 -0.012 0.000 0.808 133 Q CA -0.111 55.698 55.803 0.011 0.000 0.955 133 Q CB 1.676 30.426 28.738 0.020 0.000 1.141 133 Q HN 0.375 nan 8.270 nan 0.000 0.485 134 V N 1.730 121.639 119.914 -0.009 0.000 2.347 134 V HA 0.508 4.627 4.120 -0.000 0.000 0.280 134 V C -0.025 176.017 176.094 -0.087 0.000 1.021 134 V CA -0.734 61.502 62.300 -0.107 0.000 0.847 134 V CB 1.136 32.884 31.823 -0.125 0.000 0.990 134 V HN 0.202 nan 8.190 nan 0.000 0.444 135 A N 3.875 126.620 122.820 -0.126 0.000 2.462 135 A HA 0.362 4.681 4.320 -0.000 0.000 0.243 135 A C 1.482 179.025 177.584 -0.070 0.000 1.076 135 A CA 0.243 52.236 52.037 -0.072 0.000 0.773 135 A CB 0.199 19.160 19.000 -0.066 0.000 1.010 135 A HN 0.869 nan 8.150 nan 0.000 0.493 136 T N 1.305 115.869 114.554 0.017 0.000 2.720 136 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 136 T C 1.959 176.663 174.700 0.007 0.000 1.037 136 T CA 1.857 64.011 62.100 0.089 0.000 1.144 136 T CB -0.185 68.762 68.868 0.133 0.000 0.864 136 T HN 0.757 nan 8.240 nan 0.000 0.444 137 K N 0.917 121.310 120.400 -0.011 0.000 2.063 137 K HA -0.154 4.165 4.320 -0.000 0.000 0.208 137 K C 2.519 179.093 176.600 -0.043 0.000 1.048 137 K CA 1.301 57.576 56.287 -0.021 0.000 0.928 137 K CB -0.127 32.362 32.500 -0.017 0.000 0.713 137 K HN 0.196 nan 8.250 nan 0.000 0.442 138 R N 0.084 120.531 120.500 -0.088 0.000 2.073 138 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 138 R C 2.163 178.404 176.300 -0.099 0.000 1.134 138 R CA 1.413 57.454 56.100 -0.098 0.000 0.952 138 R CB -0.308 29.871 30.300 -0.202 0.000 0.850 138 R HN 0.273 nan 8.270 nan 0.000 0.433 139 A N 0.768 123.399 122.820 -0.315 0.000 1.898 139 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 139 A C 2.049 179.498 177.584 -0.225 0.000 1.181 139 A CA 1.375 53.206 52.037 -0.342 0.000 0.620 139 A CB -0.422 18.221 19.000 -0.594 0.000 0.819 139 A HN 0.507 nan 8.150 nan 0.000 0.442 140 Q N -0.594 119.069 119.800 -0.227 0.000 2.119 140 Q HA -0.068 4.272 4.340 -0.000 0.000 0.201 140 Q C 2.389 178.434 176.000 0.075 0.000 0.972 140 Q CA 1.226 56.990 55.803 -0.065 0.000 0.847 140 Q CB -0.382 28.363 28.738 0.013 0.000 0.903 140 Q HN 0.687 nan 8.270 nan 0.000 0.433 141 A N 0.345 123.217 122.820 0.088 0.000 1.902 141 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 141 A C 1.727 179.433 177.584 0.202 0.000 1.181 141 A CA 1.205 53.325 52.037 0.137 0.000 0.623 141 A CB -0.999 18.066 19.000 0.108 0.000 0.818 141 A HN 0.628 nan 8.150 nan 0.000 0.443 142 W N 0.234 121.570 121.300 0.060 0.000 2.355 142 W HA -0.229 4.431 4.660 -0.001 0.000 0.309 142 W C 2.341 178.860 176.519 -0.000 0.000 1.206 142 W CA 1.917 59.277 57.345 0.024 0.000 1.284 142 W CB -0.673 28.801 29.460 0.023 0.000 1.145 142 W HN 0.360 nan 8.180 nan 0.000 0.502 143 C N -0.719 118.710 119.300 0.215 0.000 2.413 143 C HA -0.230 4.230 4.460 -0.000 0.000 0.277 143 C C 2.489 177.444 174.990 -0.059 0.000 1.265 143 C CA 1.282 60.330 59.018 0.051 0.000 1.752 143 C CB -1.841 26.017 27.740 0.197 0.000 1.998 143 C HN 0.512 nan 8.230 nan 0.000 0.489 144 Y N 2.425 122.678 120.300 -0.079 0.000 2.200 144 Y HA -0.166 4.384 4.550 -0.000 0.000 0.290 144 Y C 2.765 178.578 175.900 -0.146 0.000 1.137 144 Y CA 1.887 59.938 58.100 -0.082 0.000 1.163 144 Y CB -0.516 37.919 38.460 -0.042 0.000 0.988 144 Y HN 0.408 nan 8.280 nan 0.000 0.518 145 S N -0.328 115.264 115.700 -0.180 0.000 2.419 145 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 145 S C 1.389 175.736 174.600 -0.422 0.000 1.019 145 S CA 0.560 58.591 58.200 -0.281 0.000 0.982 145 S CB -0.275 62.778 63.200 -0.244 0.000 0.789 145 S HN 0.145 nan 8.310 nan 0.000 0.490 146 K N 1.992 122.069 120.400 -0.539 0.000 2.916 146 K HA 0.308 4.628 4.320 -0.000 0.000 0.320 146 K C 0.462 176.845 176.600 -0.362 0.000 1.032 146 K CA -0.231 55.747 56.287 -0.514 0.000 1.074 146 K CB -0.355 31.769 32.500 -0.626 0.000 1.192 146 K HN 0.207 nan 8.250 nan 0.000 0.468 147 N N 1.955 120.505 118.700 -0.250 0.000 3.209 147 N HA 0.027 4.767 4.740 -0.000 0.000 0.309 147 N C -1.134 174.261 175.510 -0.192 0.000 1.384 147 N CA 0.091 53.017 53.050 -0.207 0.000 1.173 147 N CB -1.164 37.265 38.487 -0.096 0.000 1.460 147 N HN 0.483 nan 8.380 nan 0.000 0.534 148 N N 0.519 119.047 118.700 -0.287 0.000 2.708 148 N HA -0.206 4.534 4.740 -0.000 0.000 0.255 148 N C -0.759 174.742 175.510 -0.015 0.000 1.046 148 N CA 0.614 53.570 53.050 -0.156 0.000 0.715 148 N CB -1.462 36.951 38.487 -0.125 0.000 0.895 148 N HN 0.577 nan 8.380 nan 0.000 0.545 149 I N -1.454 119.117 120.570 0.002 0.000 2.472 149 I HA 0.574 4.744 4.170 -0.000 0.000 0.290 149 I C -1.614 174.592 176.117 0.148 0.000 1.016 149 I CA -1.930 59.425 61.300 0.093 0.000 1.348 149 I CB 0.951 39.029 38.000 0.131 0.000 1.417 149 I HN 0.037 nan 8.210 nan 0.000 0.521 150 P HA -0.016 nan 4.420 nan 0.000 0.266 150 P C -1.496 175.937 177.300 0.223 0.000 1.195 150 P CA 0.491 63.672 63.100 0.134 0.000 0.768 150 P CB 0.402 32.209 31.700 0.178 0.000 0.838 151 Y N 3.549 123.785 120.300 -0.107 0.000 2.376 151 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 151 Y C -1.621 174.101 175.900 -0.296 0.000 0.965 151 Y CA -1.406 56.685 58.100 -0.015 0.000 1.078 151 Y CB 1.149 39.660 38.460 0.086 0.000 1.193 151 Y HN 0.173 nan 8.280 nan 0.000 0.452 152 F N 3.781 123.438 119.950 -0.488 0.000 2.540 152 F HA 0.453 4.980 4.527 -0.000 0.000 0.317 152 F C -0.354 175.028 175.800 -0.695 0.000 1.104 152 F CA -0.947 56.740 58.000 -0.522 0.000 0.913 152 F CB 1.971 40.816 39.000 -0.259 0.000 1.170 152 F HN 0.389 nan 8.300 nan 0.000 0.450 153 E N 1.969 121.926 120.200 -0.405 0.000 2.174 153 E HA 0.463 4.813 4.350 -0.000 0.000 0.282 153 E C -0.447 176.073 176.600 -0.134 0.000 0.992 153 E CA -0.462 55.761 56.400 -0.294 0.000 0.803 153 E CB 1.860 31.436 29.700 -0.207 0.000 1.090 153 E HN 0.697 nan 8.360 nan 0.000 0.396 154 T N -0.855 113.622 114.554 -0.127 0.000 2.864 154 T HA 0.560 4.909 4.350 -0.000 0.000 0.289 154 T C -0.363 174.286 174.700 -0.086 0.000 1.082 154 T CA -0.963 61.086 62.100 -0.085 0.000 1.009 154 T CB 1.895 70.719 68.868 -0.074 0.000 1.234 154 T HN 0.210 nan 8.240 nan 0.000 0.526 155 S N -0.694 114.960 115.700 -0.075 0.000 2.737 155 S HA 0.589 5.058 4.470 -0.000 0.000 0.269 155 S C 0.905 175.436 174.600 -0.114 0.000 1.150 155 S CA -0.136 58.003 58.200 -0.102 0.000 1.077 155 S CB 0.554 63.685 63.200 -0.114 0.000 1.075 155 S HN 1.131 nan 8.310 nan 0.000 0.476 156 A N 4.827 127.587 122.820 -0.100 0.000 1.968 156 A HA 0.031 4.350 4.320 -0.000 0.000 0.217 156 A C 1.958 179.318 177.584 -0.374 0.000 1.169 156 A CA 1.463 53.462 52.037 -0.062 0.000 0.638 156 A CB -0.401 18.679 19.000 0.133 0.000 0.812 156 A HN 0.788 nan 8.150 nan 0.000 0.446 157 K N -0.323 119.600 120.400 -0.795 0.000 2.057 157 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 157 K C 1.054 177.268 176.600 -0.643 0.000 1.050 157 K CA 1.518 56.917 56.287 -1.480 0.000 0.935 157 K CB -0.009 31.792 32.500 -1.164 0.000 0.715 157 K HN 0.343 nan 8.250 nan 0.000 0.439 158 E N -0.376 119.613 120.200 -0.350 0.000 2.474 158 E HA 0.096 4.446 4.350 -0.000 0.000 0.195 158 E C -0.004 176.522 176.600 -0.123 0.000 1.039 158 E CA 0.543 56.829 56.400 -0.190 0.000 0.881 158 E CB 0.851 30.471 29.700 -0.133 0.000 0.970 158 E HN 0.391 nan 8.360 nan 0.000 0.486 159 A N 1.423 124.169 122.820 -0.125 0.000 2.687 159 A HA -0.218 4.102 4.320 -0.000 0.000 0.299 159 A C 0.202 177.766 177.584 -0.033 0.000 1.497 159 A CA 0.536 52.543 52.037 -0.050 0.000 0.751 159 A CB -2.519 16.466 19.000 -0.025 0.000 1.048 159 A HN 0.301 nan 8.150 nan 0.000 0.464 160 I N -0.444 120.099 120.570 -0.045 0.000 2.321 160 I HA 0.287 4.456 4.170 -0.000 0.000 0.291 160 I C 1.221 177.327 176.117 -0.019 0.000 0.998 160 I CA 0.004 61.285 61.300 -0.031 0.000 1.227 160 I CB 0.952 38.925 38.000 -0.044 0.000 1.368 160 I HN 0.575 nan 8.210 nan 0.000 0.466 161 N N 2.746 121.445 118.700 -0.002 0.000 2.828 161 N HA -0.189 4.550 4.740 -0.000 0.000 0.248 161 N C 1.001 176.490 175.510 -0.034 0.000 1.044 161 N CA 0.254 53.306 53.050 0.003 0.000 0.851 161 N CB -0.354 38.148 38.487 0.025 0.000 1.136 161 N HN 0.442 nan 8.380 nan 0.000 0.572 162 V N 0.385 120.303 119.914 0.007 0.000 2.283 162 V HA -0.165 3.955 4.120 -0.000 0.000 0.243 162 V C 2.164 178.316 176.094 0.097 0.000 1.039 162 V CA 1.790 64.129 62.300 0.066 0.000 1.016 162 V CB -0.253 31.649 31.823 0.132 0.000 0.650 162 V HN 0.291 nan 8.190 nan 0.000 0.449 163 E N 0.170 120.434 120.200 0.106 0.000 2.077 163 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 163 E C 2.264 178.877 176.600 0.021 0.000 0.989 163 E CA 1.387 57.867 56.400 0.134 0.000 0.800 163 E CB -0.294 29.476 29.700 0.116 0.000 0.746 163 E HN 0.665 nan 8.360 nan 0.000 0.452 164 Q N 0.645 120.422 119.800 -0.039 0.000 2.050 164 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 164 Q C 2.141 177.904 176.000 -0.395 0.000 0.980 164 Q CA 1.846 57.593 55.803 -0.094 0.000 0.840 164 Q CB -0.491 28.252 28.738 0.008 0.000 0.898 164 Q HN 0.303 nan 8.270 nan 0.000 0.424 165 A N -0.142 122.275 122.820 -0.671 0.000 1.877 165 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 165 A C 1.804 178.855 177.584 -0.888 0.000 1.186 165 A CA 1.301 52.521 52.037 -1.361 0.000 0.620 165 A CB -0.832 17.556 19.000 -1.020 0.000 0.822 165 A HN 0.378 nan 8.150 nan 0.000 0.443 166 F N 0.126 119.740 119.950 -0.560 0.000 2.451 166 F HA -0.093 4.434 4.527 -0.000 0.000 0.299 166 F C 2.603 178.203 175.800 -0.333 0.000 1.101 166 F CA 1.397 59.061 58.000 -0.559 0.000 1.436 166 F CB -0.174 38.152 39.000 -1.124 0.000 1.074 166 F HN 0.323 nan 8.300 nan 0.000 0.553 167 Q N -0.782 118.953 119.800 -0.107 0.000 2.079 167 Q HA -0.145 4.194 4.340 -0.000 0.000 0.200 167 Q C 2.138 178.109 176.000 -0.049 0.000 0.974 167 Q CA 1.900 57.688 55.803 -0.025 0.000 0.840 167 Q CB -0.264 28.471 28.738 -0.005 0.000 0.898 167 Q HN 0.272 nan 8.270 nan 0.000 0.430 168 T N 0.937 115.417 114.554 -0.124 0.000 2.857 168 T HA -0.044 4.305 4.350 -0.000 0.000 0.266 168 T C 1.812 176.468 174.700 -0.072 0.000 1.048 168 T CA 0.697 62.772 62.100 -0.041 0.000 1.139 168 T CB -0.076 68.838 68.868 0.077 0.000 0.874 168 T HN 0.182 nan 8.240 nan 0.000 0.455 169 I N 1.339 121.802 120.570 -0.178 0.000 2.179 169 I HA -0.202 3.968 4.170 -0.000 0.000 0.242 169 I C 2.866 178.950 176.117 -0.055 0.000 1.088 169 I CA 1.229 62.435 61.300 -0.157 0.000 1.357 169 I CB -0.409 37.399 38.000 -0.319 0.000 1.051 169 I HN 0.189 nan 8.210 nan 0.000 0.409 170 A N 0.574 123.390 122.820 -0.006 0.000 1.898 170 A HA -0.230 4.090 4.320 -0.000 0.000 0.216 170 A C 2.428 180.022 177.584 0.017 0.000 1.181 170 A CA 1.687 53.749 52.037 0.043 0.000 0.620 170 A CB -0.605 18.449 19.000 0.090 0.000 0.819 170 A HN 0.360 nan 8.150 nan 0.000 0.442 171 R N -0.264 120.240 120.500 0.006 0.000 2.073 171 R HA -0.153 4.186 4.340 -0.000 0.000 0.234 171 R C 1.653 177.944 176.300 -0.015 0.000 1.134 171 R CA 1.870 57.972 56.100 0.004 0.000 0.952 171 R CB -0.310 29.998 30.300 0.014 0.000 0.850 171 R HN 0.485 nan 8.270 nan 0.000 0.433 172 N N 0.487 119.168 118.700 -0.031 0.000 2.244 172 N HA -0.090 4.650 4.740 -0.000 0.000 0.183 172 N C 1.435 176.881 175.510 -0.107 0.000 1.016 172 N CA 1.330 54.340 53.050 -0.066 0.000 0.866 172 N CB -0.275 38.169 38.487 -0.071 0.000 0.980 172 N HN 0.340 nan 8.380 nan 0.000 0.430 173 A N 0.718 123.489 122.820 -0.083 0.000 1.898 173 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 173 A C 2.145 179.698 177.584 -0.052 0.000 1.181 173 A CA 0.829 52.817 52.037 -0.082 0.000 0.620 173 A CB -0.688 18.300 19.000 -0.021 0.000 0.819 173 A HN 0.223 nan 8.150 nan 0.000 0.442 174 L N 0.276 121.484 121.223 -0.024 0.000 2.012 174 L HA -0.167 4.172 4.340 -0.000 0.000 0.210 174 L C 2.307 179.163 176.870 -0.023 0.000 1.073 174 L CA 2.722 57.556 54.840 -0.010 0.000 0.748 174 L CB -0.639 41.422 42.059 0.003 0.000 0.891 174 L HN 0.497 nan 8.230 nan 0.000 0.431 175 K N -1.036 119.342 120.400 -0.037 0.000 2.032 175 K HA -0.296 4.023 4.320 -0.000 0.000 0.209 175 K C 2.243 178.810 176.600 -0.055 0.000 1.048 175 K CA 1.882 58.145 56.287 -0.040 0.000 0.927 175 K CB -0.240 32.233 32.500 -0.046 0.000 0.712 175 K HN 0.403 nan 8.250 nan 0.000 0.441 176 Q N 1.116 120.856 119.800 -0.099 0.000 2.084 176 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 176 Q C 1.979 177.950 176.000 -0.048 0.000 0.978 176 Q CA 1.821 57.551 55.803 -0.121 0.000 0.844 176 Q CB -0.255 28.320 28.738 -0.271 0.000 0.898 176 Q HN 0.306 nan 8.270 nan 0.000 0.426 177 E N -0.544 119.637 120.200 -0.031 0.000 2.058 177 E HA -0.150 4.199 4.350 -0.000 0.000 0.194 177 E C 1.842 178.445 176.600 0.005 0.000 0.997 177 E CA 1.865 58.266 56.400 0.003 0.000 0.801 177 E CB -0.327 29.378 29.700 0.010 0.000 0.746 177 E HN 0.496 nan 8.360 nan 0.000 0.450 178 T N 1.336 115.888 114.554 -0.002 0.000 2.684 178 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 178 T C 1.734 176.436 174.700 0.003 0.000 1.036 178 T CA 1.605 63.706 62.100 0.001 0.000 1.148 178 T CB -0.245 68.622 68.868 -0.002 0.000 0.863 178 T HN 0.312 nan 8.240 nan 0.000 0.436 179 E N 0.335 120.534 120.200 -0.002 0.000 2.118 179 E HA -0.104 4.245 4.350 -0.000 0.000 0.195 179 E C 2.356 178.964 176.600 0.014 0.000 0.992 179 E CA 0.906 57.308 56.400 0.003 0.000 0.804 179 E CB -0.247 29.451 29.700 -0.003 0.000 0.741 179 E HN 0.266 nan 8.360 nan 0.000 0.458 180 V N 1.456 121.382 119.914 0.019 0.000 2.261 180 V HA -0.253 3.867 4.120 -0.000 0.000 0.246 180 V C 2.064 178.171 176.094 0.023 0.000 1.047 180 V CA 1.864 64.182 62.300 0.030 0.000 1.015 180 V CB -0.435 31.414 31.823 0.042 0.000 0.642 180 V HN 0.232 nan 8.190 nan 0.000 0.446 181 E N -0.601 119.611 120.200 0.019 0.000 2.209 181 E HA -0.138 4.212 4.350 -0.000 0.000 0.196 181 E C 0.843 177.451 176.600 0.014 0.000 0.993 181 E CA 0.411 56.821 56.400 0.016 0.000 0.819 181 E CB 0.021 29.730 29.700 0.015 0.000 0.745 181 E HN 0.279 nan 8.360 nan 0.000 0.477 182 L N 0.000 121.231 121.223 0.013 0.000 2.949 182 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 182 L CA 0.000 54.847 54.840 0.011 0.000 0.813 182 L CB 0.000 42.065 42.059 0.009 0.000 0.961 182 L HN 0.000 nan 8.230 nan 0.000 0.502