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 2b3s_1_B DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCG HAYQFEEVLH ISDNVKKKLP DATA SEQUENCE EGVKMTKYHV NFMGGDLGKD LTQAWAVAMA LGVEDKVTVP LFEGVQKTQT DATA SEQUENCE IRSASDIRDV FINAGIKGEE YDAAWNSFVV KSLVAQQEKA AADVQLRGVP DATA SEQUENCE AMFVNGKYQL NPQGMDTSNM DVFVQQYADT VKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.666 176.000 -0.556 0.000 1.003 2 Q CA 0.000 55.382 55.803 -0.702 0.000 1.022 2 Q CB 0.000 28.469 28.738 -0.448 0.000 1.108 3 Y N 0.642 120.868 120.300 -0.124 0.000 2.320 3 Y HA 0.577 5.213 4.550 0.144 0.000 0.334 3 Y C -0.031 175.860 175.900 -0.015 0.000 1.055 3 Y CA -0.146 57.926 58.100 -0.047 0.000 1.143 3 Y CB 1.441 39.900 38.460 -0.003 0.000 1.193 3 Y HN 0.205 nan 8.280 nan 0.000 0.477 4 E N 1.931 122.179 120.200 0.079 0.000 2.263 4 E HA 0.086 4.524 4.350 0.147 0.000 0.268 4 E C -1.641 174.793 176.600 -0.277 0.000 0.884 4 E CA -1.050 55.325 56.400 -0.041 0.000 0.766 4 E CB 1.744 31.410 29.700 -0.057 0.000 1.196 4 E HN 0.583 nan 8.360 nan 0.000 0.416 5 D N 1.433 121.646 120.400 -0.313 0.000 2.533 5 D HA 0.052 4.780 4.640 0.147 0.000 0.236 5 D C 1.073 177.190 176.300 -0.304 0.000 1.137 5 D CA 2.125 55.819 54.000 -0.510 0.000 0.867 5 D CB 0.581 41.311 40.800 -0.117 0.000 1.170 5 D HN 0.666 nan 8.370 nan 0.000 0.474 6 G N 3.532 112.137 108.800 -0.325 0.000 2.234 6 G HA2 -0.319 3.729 3.960 0.147 0.000 0.235 6 G HA3 -0.319 3.729 3.960 0.147 0.000 0.235 6 G C 0.965 175.786 174.900 -0.131 0.000 0.997 6 G CA 0.721 45.730 45.100 -0.153 0.000 0.623 6 G HN 0.671 nan 8.290 nan 0.000 0.514 7 K N -0.213 120.080 120.400 -0.179 0.000 2.218 7 K HA 0.239 4.647 4.320 0.147 0.000 0.222 7 K C 2.338 178.909 176.600 -0.048 0.000 1.030 7 K CA 0.974 57.206 56.287 -0.092 0.000 0.946 7 K CB -0.049 32.405 32.500 -0.077 0.000 1.000 7 K HN 0.209 nan 8.250 nan 0.000 0.461 8 Q N -0.645 119.143 119.800 -0.019 0.000 2.297 8 Q HA -0.013 4.415 4.340 0.147 0.000 0.204 8 Q C -0.476 175.614 176.000 0.151 0.000 0.962 8 Q CA 1.153 57.030 55.803 0.123 0.000 0.879 8 Q CB 0.102 29.035 28.738 0.325 0.000 0.947 8 Q HN 0.422 nan 8.270 nan 0.000 0.462 9 Y N -3.923 116.398 120.300 0.035 0.000 2.624 9 Y HA 0.639 5.243 4.550 0.089 0.000 0.334 9 Y C -0.985 174.948 175.900 0.055 0.000 1.155 9 Y CA -1.402 56.705 58.100 0.012 0.000 1.046 9 Y CB 0.779 39.223 38.460 -0.026 0.000 1.316 9 Y HN -0.151 nan 8.280 nan 0.000 0.457 10 T N -0.911 113.793 114.554 0.251 0.000 2.907 10 T HA 0.689 5.127 4.350 0.147 0.000 0.292 10 T C -0.869 174.041 174.700 0.350 0.000 1.043 10 T CA -0.850 61.360 62.100 0.183 0.000 1.003 10 T CB 1.686 70.613 68.868 0.097 0.000 1.084 10 T HN 0.750 nan 8.240 nan 0.000 0.483 11 T N 3.159 117.884 114.554 0.285 0.000 2.767 11 T HA 0.456 4.894 4.350 0.147 0.000 0.284 11 T C 0.367 175.150 174.700 0.139 0.000 0.973 11 T CA -0.668 61.595 62.100 0.271 0.000 0.996 11 T CB 0.396 69.434 68.868 0.283 0.000 0.927 11 T HN 0.514 nan 8.240 nan 0.000 0.456 12 L N 3.588 124.866 121.223 0.091 0.000 2.490 12 L HA 0.102 4.530 4.340 0.147 0.000 0.274 12 L C 1.803 178.690 176.870 0.028 0.000 1.201 12 L CA -0.123 54.756 54.840 0.065 0.000 0.869 12 L CB 0.382 42.469 42.059 0.047 0.000 1.123 12 L HN 0.786 nan 8.230 nan 0.000 0.484 13 E N 2.063 122.282 120.200 0.032 0.000 2.038 13 E HA -0.159 4.279 4.350 0.147 0.000 0.195 13 E C 0.018 176.619 176.600 0.002 0.000 1.000 13 E CA 1.407 57.818 56.400 0.019 0.000 0.803 13 E CB 0.045 29.756 29.700 0.019 0.000 0.750 13 E HN 0.449 nan 8.360 nan 0.000 0.448 14 K N 1.734 122.132 120.400 -0.004 0.000 2.354 14 K HA 0.253 4.661 4.320 0.147 0.000 0.257 14 K C -2.562 174.020 176.600 -0.030 0.000 1.062 14 K CA -1.812 54.465 56.287 -0.016 0.000 0.971 14 K CB 1.497 33.988 32.500 -0.015 0.000 1.305 14 K HN -0.068 nan 8.250 nan 0.000 0.449 15 P HA -0.054 nan 4.420 nan 0.000 0.268 15 P C -0.650 176.616 177.300 -0.057 0.000 1.208 15 P CA -0.359 62.697 63.100 -0.073 0.000 0.777 15 P CB 0.587 32.232 31.700 -0.091 0.000 0.875 16 V N 2.034 121.912 119.914 -0.061 0.000 2.311 16 V HA 0.450 4.658 4.120 0.147 0.000 0.275 16 V C 0.552 176.624 176.094 -0.036 0.000 1.022 16 V CA -0.811 61.462 62.300 -0.045 0.000 0.830 16 V CB 0.478 32.271 31.823 -0.049 0.000 1.012 16 V HN 0.683 nan 8.190 nan 0.000 0.452 17 A N 3.793 126.597 122.820 -0.026 0.000 2.440 17 A HA 0.584 4.992 4.320 0.147 0.000 0.251 17 A C 1.456 179.034 177.584 -0.009 0.000 1.089 17 A CA 0.513 52.537 52.037 -0.021 0.000 0.779 17 A CB 0.027 19.017 19.000 -0.017 0.000 1.022 17 A HN 2.087 nan 8.150 nan 0.000 0.492 18 G N 0.432 109.227 108.800 -0.008 0.000 2.168 18 G HA2 0.116 4.164 3.960 0.147 0.000 0.257 18 G HA3 0.116 4.164 3.960 0.147 0.000 0.257 18 G C 0.624 175.530 174.900 0.010 0.000 0.997 18 G CA 0.646 45.748 45.100 0.002 0.000 0.708 18 G HN 2.110 nan 8.290 nan 0.000 0.520 19 A N 0.152 122.972 122.820 0.000 0.000 2.406 19 A HA 0.672 5.080 4.320 0.147 0.000 0.243 19 A C -0.846 176.732 177.584 -0.011 0.000 1.082 19 A CA -0.442 51.595 52.037 0.001 0.000 0.786 19 A CB 0.046 19.037 19.000 -0.015 0.000 1.029 19 A HN 0.264 nan 8.150 nan 0.000 0.495 20 P HA 0.050 nan 4.420 nan 0.000 0.268 20 P C 0.622 177.895 177.300 -0.045 0.000 1.208 20 P CA -0.104 62.963 63.100 -0.055 0.000 0.777 20 P CB 0.400 32.014 31.700 -0.143 0.000 0.875 21 Q N -0.019 119.760 119.800 -0.036 0.000 2.061 21 Q HA -0.064 4.364 4.340 0.147 0.000 0.204 21 Q C -0.037 175.947 176.000 -0.028 0.000 0.984 21 Q CA 1.294 57.079 55.803 -0.029 0.000 0.846 21 Q CB -0.005 28.715 28.738 -0.029 0.000 0.902 21 Q HN 0.261 nan 8.270 nan 0.000 0.421 22 V N 1.247 121.135 119.914 -0.044 0.000 2.482 22 V HA 0.347 4.555 4.120 0.147 0.000 0.295 22 V C -0.779 175.266 176.094 -0.082 0.000 1.026 22 V CA -0.392 61.883 62.300 -0.042 0.000 0.856 22 V CB 1.939 33.736 31.823 -0.043 0.000 1.001 22 V HN 0.173 nan 8.190 nan 0.000 0.424 23 L N 4.326 125.504 121.223 -0.074 0.000 2.343 23 L HA 0.646 5.074 4.340 0.147 0.000 0.278 23 L C -0.325 176.466 176.870 -0.132 0.000 0.996 23 L CA -0.213 54.498 54.840 -0.215 0.000 0.831 23 L CB 1.895 43.781 42.059 -0.289 0.000 1.232 23 L HN 0.809 nan 8.230 nan 0.000 0.413 24 E N 4.031 124.109 120.200 -0.203 0.000 2.183 24 E HA 0.435 4.873 4.350 0.147 0.000 0.271 24 E C -1.700 174.809 176.600 -0.151 0.000 0.919 24 E CA -0.609 55.753 56.400 -0.063 0.000 0.781 24 E CB 1.539 31.225 29.700 -0.023 0.000 1.140 24 E HN 0.388 nan 8.360 nan 0.000 0.402 25 F N 4.450 124.517 119.950 0.195 0.000 2.450 25 F HA 0.502 5.114 4.527 0.142 0.000 0.332 25 F C -0.182 175.719 175.800 0.169 0.000 1.093 25 F CA -0.620 57.489 58.000 0.182 0.000 1.003 25 F CB 1.054 40.144 39.000 0.150 0.000 1.151 25 F HN 0.413 nan 8.300 nan 0.000 0.474 26 F N -0.119 119.848 119.950 0.028 0.000 2.685 26 F HA 0.786 5.400 4.527 0.145 0.000 0.315 26 F C -1.070 174.595 175.800 -0.225 0.000 1.126 26 F CA -1.052 56.865 58.000 -0.139 0.000 0.950 26 F CB 1.742 40.556 39.000 -0.310 0.000 1.360 26 F HN 0.297 nan 8.300 nan 0.000 0.469 27 S N 0.901 116.424 115.700 -0.294 0.000 2.538 27 S HA 0.472 5.030 4.470 0.147 0.000 0.288 27 S C -0.102 174.490 174.600 -0.013 0.000 1.108 27 S CA -0.686 57.276 58.200 -0.397 0.000 0.971 27 S CB 0.721 63.865 63.200 -0.093 0.000 1.041 27 S HN 0.673 nan 8.310 nan 0.000 0.483 28 F N 2.554 122.549 119.950 0.075 0.000 2.494 28 F HA 0.073 4.689 4.527 0.149 0.000 0.298 28 F C 0.864 176.434 175.800 -0.383 0.000 1.106 28 F CA 0.817 58.705 58.000 -0.187 0.000 1.452 28 F CB -0.115 38.620 39.000 -0.441 0.000 1.085 28 F HN 0.583 nan 8.300 nan 0.000 0.569 29 F N -1.755 118.317 119.950 0.203 0.000 2.641 29 F HA 0.204 4.818 4.527 0.146 0.000 0.302 29 F C 0.704 176.407 175.800 -0.161 0.000 1.098 29 F CA -0.551 57.398 58.000 -0.086 0.000 1.318 29 F CB -0.133 38.685 39.000 -0.303 0.000 1.035 29 F HN -0.166 nan 8.300 nan 0.000 0.551 30 C N 1.839 121.220 119.300 0.135 0.000 2.298 30 C HA 0.831 5.379 4.460 0.147 0.000 0.323 30 C C 0.372 175.438 174.990 0.126 0.000 1.284 30 C CA 0.124 59.199 59.018 0.095 0.000 1.577 30 C CB -0.448 27.353 27.740 0.101 0.000 2.249 30 C HN 0.799 nan 8.230 nan 0.000 0.497 31 G N 5.155 113.970 108.800 0.025 0.000 2.515 31 G HA2 0.084 4.132 3.960 0.147 0.000 0.686 31 G HA3 0.084 4.132 3.960 0.147 0.000 0.686 31 G C -1.056 173.839 174.900 -0.008 0.000 1.274 31 G CA -0.885 44.198 45.100 -0.028 0.000 0.874 31 G HN 0.992 nan 8.290 nan 0.000 0.631 32 H N 0.341 119.407 119.070 -0.007 0.000 2.771 32 H HA 0.445 5.089 4.556 0.147 0.000 0.364 32 H C 1.863 177.259 175.328 0.113 0.000 1.133 32 H CA 0.642 56.717 56.048 0.046 0.000 1.423 32 H CB 1.251 31.031 29.762 0.030 0.000 1.425 32 H HN 0.974 nan 8.280 nan 0.000 0.606 33 A N 3.536 126.608 122.820 0.420 0.000 1.948 33 A HA -0.256 4.152 4.320 0.147 0.000 0.220 33 A C 2.101 180.000 177.584 0.525 0.000 1.177 33 A CA 1.968 54.362 52.037 0.596 0.000 0.636 33 A CB -1.099 18.138 19.000 0.395 0.000 0.815 33 A HN 0.864 nan 8.150 nan 0.000 0.449 34 Y N -0.503 119.987 120.300 0.316 0.000 2.293 34 Y HA -0.074 4.564 4.550 0.148 0.000 0.291 34 Y C 2.091 178.104 175.900 0.187 0.000 1.137 34 Y CA 1.423 59.658 58.100 0.225 0.000 1.202 34 Y CB -0.587 37.961 38.460 0.147 0.000 0.990 34 Y HN 0.374 nan 8.280 nan 0.000 0.537 35 Q N -0.272 119.243 119.800 -0.475 0.000 2.083 35 Q HA -0.079 4.349 4.340 0.147 0.000 0.198 35 Q C 2.040 177.961 176.000 -0.130 0.000 0.969 35 Q CA 1.507 57.086 55.803 -0.373 0.000 0.838 35 Q CB -0.383 28.085 28.738 -0.449 0.000 0.900 35 Q HN 0.589 nan 8.270 nan 0.000 0.436 36 F N 2.153 121.979 119.950 -0.207 0.000 2.095 36 F HA -0.228 4.388 4.527 0.149 0.000 0.298 36 F C 1.906 177.486 175.800 -0.368 0.000 1.104 36 F CA 1.644 59.442 58.000 -0.336 0.000 1.232 36 F CB 0.158 38.815 39.000 -0.572 0.000 0.987 36 F HN 0.037 nan 8.300 nan 0.000 0.475 37 E N -0.126 120.058 120.200 -0.026 0.000 2.110 37 E HA -0.226 4.212 4.350 0.147 0.000 0.193 37 E C 2.088 178.685 176.600 -0.005 0.000 0.988 37 E CA 1.432 57.842 56.400 0.015 0.000 0.804 37 E CB -0.262 29.557 29.700 0.199 0.000 0.745 37 E HN 0.578 nan 8.360 nan 0.000 0.458 38 E N 0.384 120.590 120.200 0.010 0.000 2.085 38 E HA -0.183 4.255 4.350 0.147 0.000 0.194 38 E C 2.213 178.766 176.600 -0.078 0.000 0.994 38 E CA 1.213 57.624 56.400 0.019 0.000 0.801 38 E CB 0.019 29.729 29.700 0.017 0.000 0.743 38 E HN 0.094 nan 8.360 nan 0.000 0.453 39 V N 1.145 120.935 119.914 -0.206 0.000 2.358 39 V HA -0.229 3.979 4.120 0.147 0.000 0.246 39 V C 2.239 178.149 176.094 -0.306 0.000 1.047 39 V CA 1.100 63.225 62.300 -0.291 0.000 1.035 39 V CB -0.327 31.253 31.823 -0.404 0.000 0.658 39 V HN 0.201 nan 8.190 nan 0.000 0.452 40 L N -0.314 120.695 121.223 -0.358 0.000 2.042 40 L HA -0.222 4.206 4.340 0.147 0.000 0.210 40 L C 2.382 179.208 176.870 -0.073 0.000 1.076 40 L CA 2.246 56.930 54.840 -0.259 0.000 0.749 40 L CB -1.206 40.725 42.059 -0.215 0.000 0.893 40 L HN 0.498 nan 8.230 nan 0.000 0.432 41 H N -1.078 117.911 119.070 -0.135 0.000 2.321 41 H HA -0.144 4.500 4.556 0.148 0.000 0.300 41 H C 2.394 177.660 175.328 -0.104 0.000 1.087 41 H CA 1.567 57.564 56.048 -0.084 0.000 1.319 41 H CB 0.184 29.916 29.762 -0.049 0.000 1.379 41 H HN 0.261 nan 8.280 nan 0.000 0.501 42 I N -0.130 120.375 120.570 -0.108 0.000 2.118 42 I HA -0.331 3.927 4.170 0.147 0.000 0.241 42 I C 2.884 178.917 176.117 -0.139 0.000 1.070 42 I CA 1.434 62.592 61.300 -0.237 0.000 1.327 42 I CB -0.475 37.298 38.000 -0.378 0.000 1.034 42 I HN 0.264 nan 8.210 nan 0.000 0.405 43 S N 0.440 116.066 115.700 -0.123 0.000 2.370 43 S HA -0.239 4.320 4.470 0.147 0.000 0.226 43 S C 1.731 176.313 174.600 -0.030 0.000 1.033 43 S CA 1.963 60.118 58.200 -0.075 0.000 1.011 43 S CB -0.341 62.782 63.200 -0.129 0.000 0.852 43 S HN 0.382 nan 8.310 nan 0.000 0.457 44 D N 1.110 121.506 120.400 -0.007 0.000 2.144 44 D HA -0.038 4.690 4.640 0.147 0.000 0.200 44 D C 1.898 178.220 176.300 0.036 0.000 0.978 44 D CA 0.818 54.831 54.000 0.022 0.000 0.833 44 D CB -0.684 40.138 40.800 0.036 0.000 0.961 44 D HN 0.567 nan 8.370 nan 0.000 0.470 45 N N 0.092 118.820 118.700 0.047 0.000 2.188 45 N HA -0.101 4.727 4.740 0.147 0.000 0.184 45 N C 1.898 177.412 175.510 0.007 0.000 1.018 45 N CA 0.475 53.540 53.050 0.024 0.000 0.858 45 N CB 0.341 38.814 38.487 -0.024 0.000 0.989 45 N HN -0.002 nan 8.380 nan 0.000 0.426 46 V N 1.976 121.896 119.914 0.010 0.000 2.261 46 V HA -0.243 3.965 4.120 0.147 0.000 0.246 46 V C 2.185 178.282 176.094 0.005 0.000 1.047 46 V CA 1.608 63.921 62.300 0.021 0.000 1.015 46 V CB -0.425 31.433 31.823 0.058 0.000 0.642 46 V HN 0.260 nan 8.190 nan 0.000 0.446 47 K N 0.084 120.486 120.400 0.004 0.000 2.044 47 K HA -0.258 4.150 4.320 0.147 0.000 0.210 47 K C 2.202 178.803 176.600 0.002 0.000 1.049 47 K CA 1.796 58.083 56.287 0.000 0.000 0.927 47 K CB -0.297 32.204 32.500 0.002 0.000 0.713 47 K HN 0.423 nan 8.250 nan 0.000 0.443 48 K N 0.630 121.034 120.400 0.008 0.000 2.209 48 K HA -0.111 4.297 4.320 0.147 0.000 0.204 48 K C 1.739 178.342 176.600 0.004 0.000 1.048 48 K CA 1.005 57.298 56.287 0.009 0.000 0.940 48 K CB 0.103 32.613 32.500 0.016 0.000 0.729 48 K HN 0.084 nan 8.250 nan 0.000 0.451 49 K N 0.450 120.850 120.400 0.001 0.000 2.367 49 K HA 0.146 4.554 4.320 0.147 0.000 0.194 49 K C 0.296 176.891 176.600 -0.008 0.000 1.027 49 K CA -0.055 56.231 56.287 -0.001 0.000 1.075 49 K CB 0.291 32.790 32.500 -0.001 0.000 0.845 49 K HN 0.094 nan 8.250 nan 0.000 0.529 50 L N 3.261 124.477 121.223 -0.012 0.000 2.525 50 L HA 0.003 4.431 4.340 0.147 0.000 0.278 50 L C -2.027 174.833 176.870 -0.016 0.000 1.218 50 L CA -1.464 53.365 54.840 -0.020 0.000 0.878 50 L CB -0.405 41.642 42.059 -0.020 0.000 1.127 50 L HN -0.133 nan 8.230 nan 0.000 0.492 51 P HA -0.030 nan 4.420 nan 0.000 0.267 51 P C -0.374 176.916 177.300 -0.016 0.000 1.201 51 P CA -0.157 62.932 63.100 -0.019 0.000 0.775 51 P CB 0.347 32.030 31.700 -0.029 0.000 0.854 52 E N 1.080 121.273 120.200 -0.012 0.000 2.442 52 E HA 0.124 4.562 4.350 0.147 0.000 0.262 52 E C 1.556 178.148 176.600 -0.012 0.000 1.004 52 E CA 1.479 57.874 56.400 -0.009 0.000 0.928 52 E CB -0.175 29.521 29.700 -0.007 0.000 0.937 52 E HN 0.781 nan 8.360 nan 0.000 0.446 53 G N 1.499 110.293 108.800 -0.010 0.000 2.184 53 G HA2 -0.263 3.785 3.960 0.147 0.000 0.264 53 G HA3 -0.263 3.785 3.960 0.147 0.000 0.264 53 G C 0.098 174.989 174.900 -0.014 0.000 0.975 53 G CA 0.350 45.444 45.100 -0.011 0.000 0.642 53 G HN 0.358 nan 8.290 nan 0.000 0.536 54 V N 0.948 120.852 119.914 -0.016 0.000 2.448 54 V HA 0.715 4.923 4.120 0.147 0.000 0.295 54 V C -0.015 176.069 176.094 -0.017 0.000 1.025 54 V CA -0.398 61.889 62.300 -0.021 0.000 0.859 54 V CB 1.869 33.674 31.823 -0.029 0.000 0.988 54 V HN 0.599 nan 8.190 nan 0.000 0.431 55 K N 4.313 124.703 120.400 -0.017 0.000 2.385 55 K HA 0.740 5.148 4.320 0.147 0.000 0.248 55 K C -0.880 175.708 176.600 -0.020 0.000 0.955 55 K CA -0.763 55.516 56.287 -0.013 0.000 0.816 55 K CB 1.617 34.114 32.500 -0.005 0.000 1.250 55 K HN 0.449 nan 8.250 nan 0.000 0.434 56 M N 1.697 121.288 119.600 -0.016 0.000 2.233 56 M HA 0.310 4.878 4.480 0.147 0.000 0.355 56 M C -0.746 175.542 176.300 -0.021 0.000 1.191 56 M CA -0.227 55.058 55.300 -0.025 0.000 1.101 56 M CB 1.857 34.446 32.600 -0.017 0.000 1.592 56 M HN 0.768 nan 8.290 nan 0.000 0.461 57 T N 4.178 118.694 114.554 -0.063 0.000 2.855 57 T HA 0.516 4.954 4.350 0.147 0.000 0.281 57 T C -0.730 173.905 174.700 -0.108 0.000 1.007 57 T CA -0.844 61.211 62.100 -0.075 0.000 1.009 57 T CB 1.442 70.201 68.868 -0.182 0.000 0.983 57 T HN 0.496 nan 8.240 nan 0.000 0.455 58 K N 2.225 122.675 120.400 0.083 0.000 2.426 58 K HA 0.526 4.934 4.320 0.147 0.000 0.254 58 K C -1.500 175.428 176.600 0.548 0.000 0.936 58 K CA -0.944 55.449 56.287 0.177 0.000 0.801 58 K CB 1.747 34.371 32.500 0.207 0.000 1.139 58 K HN 0.410 nan 8.250 nan 0.000 0.424 59 Y N 0.979 121.397 120.300 0.198 0.000 2.446 59 Y HA 0.248 4.887 4.550 0.148 0.000 0.338 59 Y C 0.498 176.401 175.900 0.005 0.000 1.055 59 Y CA -1.220 57.010 58.100 0.215 0.000 1.101 59 Y CB 1.077 39.559 38.460 0.036 0.000 1.221 59 Y HN 0.523 nan 8.280 nan 0.000 0.460 60 H N 1.684 120.699 119.070 -0.092 0.000 2.482 60 H HA 0.628 5.273 4.556 0.148 0.000 0.344 60 H C -1.460 173.756 175.328 -0.186 0.000 1.151 60 H CA -0.377 55.262 56.048 -0.683 0.000 1.300 60 H CB 1.516 30.891 29.762 -0.645 0.000 1.494 60 H HN 0.434 nan 8.280 nan 0.000 0.542 61 V N 4.972 124.320 119.914 -0.942 0.000 2.531 61 V HA 0.052 4.261 4.120 0.147 0.000 0.301 61 V C 0.404 176.254 176.094 -0.406 0.000 1.034 61 V CA -1.082 60.966 62.300 -0.419 0.000 0.865 61 V CB 1.521 33.213 31.823 -0.219 0.000 0.995 61 V HN 0.754 nan 8.190 nan 0.000 0.424 62 N N 2.657 121.334 118.700 -0.037 0.000 2.453 62 N HA 0.119 4.947 4.740 0.147 0.000 0.253 62 N C -1.003 174.626 175.510 0.198 0.000 1.252 62 N CA -0.049 53.113 53.050 0.187 0.000 0.917 62 N CB 0.745 39.321 38.487 0.148 0.000 1.117 62 N HN 0.537 nan 8.380 nan 0.000 0.442 63 F N 4.317 124.300 119.950 0.056 0.000 2.385 63 F HA 0.314 4.929 4.527 0.146 0.000 0.360 63 F C 0.764 176.464 175.800 -0.166 0.000 1.122 63 F CA -0.464 57.478 58.000 -0.097 0.000 1.090 63 F CB 0.080 38.916 39.000 -0.274 0.000 1.150 63 F HN 0.612 nan 8.300 nan 0.000 0.472 64 M N 4.846 124.065 119.600 -0.635 0.000 2.682 64 M HA -0.243 4.325 4.480 0.147 0.000 0.196 64 M C 1.115 177.244 176.300 -0.284 0.000 0.542 64 M CA 1.084 56.042 55.300 -0.570 0.000 0.593 64 M CB -2.205 29.879 32.600 -0.860 0.000 2.183 64 M HN 1.113 nan 8.290 nan 0.000 0.663 65 G N 0.018 108.718 108.800 -0.167 0.000 2.258 65 G HA2 -0.190 3.858 3.960 0.147 0.000 0.274 65 G HA3 -0.190 3.858 3.960 0.147 0.000 0.274 65 G C 0.422 175.283 174.900 -0.065 0.000 1.021 65 G CA 0.512 45.563 45.100 -0.082 0.000 0.798 65 G HN 1.151 nan 8.290 nan 0.000 0.507 66 G N -1.102 107.646 108.800 -0.086 0.000 2.594 66 G HA2 0.409 4.457 3.960 0.147 0.000 0.243 66 G HA3 0.409 4.457 3.960 0.147 0.000 0.243 66 G C 0.763 175.678 174.900 0.025 0.000 1.229 66 G CA 0.384 45.457 45.100 -0.045 0.000 0.843 66 G HN 0.121 nan 8.290 nan 0.000 0.578 67 D N 0.020 120.446 120.400 0.042 0.000 2.144 67 D HA -0.138 4.590 4.640 0.147 0.000 0.199 67 D C 2.440 178.824 176.300 0.140 0.000 0.984 67 D CA 0.626 54.676 54.000 0.085 0.000 0.834 67 D CB 0.032 40.877 40.800 0.074 0.000 0.955 67 D HN 0.230 nan 8.370 nan 0.000 0.465 68 L N 0.629 121.937 121.223 0.142 0.000 2.093 68 L HA 0.047 4.475 4.340 0.147 0.000 0.208 68 L C 2.135 179.225 176.870 0.366 0.000 1.085 68 L CA 1.859 56.837 54.840 0.229 0.000 0.755 68 L CB -0.797 41.395 42.059 0.223 0.000 0.904 68 L HN 0.025 nan 8.230 nan 0.000 0.435 69 G N -0.820 108.184 108.800 0.341 0.000 2.408 69 G HA2 -0.302 3.746 3.960 0.147 0.000 0.217 69 G HA3 -0.302 3.746 3.960 0.147 0.000 0.217 69 G C 1.690 176.859 174.900 0.449 0.000 1.150 69 G CA 0.748 46.203 45.100 0.592 0.000 0.776 69 G HN 0.453 nan 8.290 nan 0.000 0.542 70 K N 0.320 120.883 120.400 0.272 0.000 2.097 70 K HA -0.125 4.283 4.320 0.147 0.000 0.206 70 K C 1.882 178.610 176.600 0.214 0.000 1.049 70 K CA 1.632 58.039 56.287 0.201 0.000 0.933 70 K CB -0.113 32.462 32.500 0.124 0.000 0.717 70 K HN 0.099 nan 8.250 nan 0.000 0.442 71 D N 0.811 121.378 120.400 0.279 0.000 2.117 71 D HA -0.133 4.595 4.640 0.147 0.000 0.198 71 D C 1.969 178.498 176.300 0.381 0.000 0.982 71 D CA 0.930 55.165 54.000 0.391 0.000 0.828 71 D CB -0.101 40.941 40.800 0.405 0.000 0.967 71 D HN 0.213 nan 8.370 nan 0.000 0.464 72 L N 0.546 121.970 121.223 0.334 0.000 2.083 72 L HA -0.158 4.270 4.340 0.147 0.000 0.209 72 L C 2.444 179.419 176.870 0.174 0.000 1.083 72 L CA 1.105 56.088 54.840 0.239 0.000 0.752 72 L CB -0.436 41.704 42.059 0.135 0.000 0.899 72 L HN 0.023 nan 8.230 nan 0.000 0.433 73 T N -1.419 113.271 114.554 0.226 0.000 2.746 73 T HA -0.277 4.161 4.350 0.147 0.000 0.267 73 T C 1.825 176.639 174.700 0.191 0.000 1.039 73 T CA 1.433 63.710 62.100 0.295 0.000 1.142 73 T CB -0.103 68.963 68.868 0.330 0.000 0.866 73 T HN 0.349 nan 8.240 nan 0.000 0.444 74 Q N 0.425 120.249 119.800 0.040 0.000 2.079 74 Q HA -0.007 4.421 4.340 0.147 0.000 0.200 74 Q C 2.449 178.372 176.000 -0.128 0.000 0.974 74 Q CA 1.287 56.944 55.803 -0.244 0.000 0.840 74 Q CB -0.262 28.038 28.738 -0.730 0.000 0.898 74 Q HN 0.531 nan 8.270 nan 0.000 0.430 75 A N 0.498 123.434 122.820 0.193 0.000 1.972 75 A HA -0.193 4.215 4.320 0.147 0.000 0.219 75 A C 1.807 179.668 177.584 0.461 0.000 1.169 75 A CA 1.046 53.292 52.037 0.348 0.000 0.635 75 A CB -1.227 18.097 19.000 0.541 0.000 0.810 75 A HN 0.807 nan 8.150 nan 0.000 0.446 76 W N 0.631 122.112 121.300 0.301 0.000 2.388 76 W HA -0.147 4.600 4.660 0.146 0.000 0.294 76 W C 2.249 178.920 176.519 0.254 0.000 1.212 76 W CA 1.529 59.091 57.345 0.362 0.000 1.271 76 W CB -0.109 29.563 29.460 0.352 0.000 1.126 76 W HN 0.433 nan 8.180 nan 0.000 0.535 77 A N 0.251 123.134 122.820 0.106 0.000 1.933 77 A HA -0.170 4.238 4.320 0.147 0.000 0.218 77 A C 2.032 179.551 177.584 -0.109 0.000 1.175 77 A CA 2.013 54.014 52.037 -0.059 0.000 0.628 77 A CB -1.129 17.820 19.000 -0.084 0.000 0.814 77 A HN 0.118 nan 8.150 nan 0.000 0.444 78 V N -0.073 119.787 119.914 -0.091 0.000 2.287 78 V HA -0.290 3.918 4.120 0.147 0.000 0.248 78 V C 3.066 179.183 176.094 0.039 0.000 1.053 78 V CA 2.053 64.296 62.300 -0.095 0.000 1.027 78 V CB -1.246 30.413 31.823 -0.272 0.000 0.646 78 V HN 0.621 nan 8.190 nan 0.000 0.447 79 A N -0.778 122.125 122.820 0.139 0.000 1.933 79 A HA -0.232 4.176 4.320 0.147 0.000 0.218 79 A C 2.226 179.699 177.584 -0.185 0.000 1.175 79 A CA 2.222 54.303 52.037 0.075 0.000 0.628 79 A CB -0.464 18.490 19.000 -0.077 0.000 0.814 79 A HN 0.524 nan 8.150 nan 0.000 0.444 80 M N -0.833 118.574 119.600 -0.322 0.000 2.200 80 M HA -0.067 4.501 4.480 0.147 0.000 0.265 80 M C 2.474 178.719 176.300 -0.092 0.000 1.066 80 M CA 1.248 56.412 55.300 -0.227 0.000 1.127 80 M CB -0.323 32.159 32.600 -0.197 0.000 1.379 80 M HN 0.463 nan 8.290 nan 0.000 0.420 81 A N 0.177 122.955 122.820 -0.070 0.000 2.014 81 A HA -0.014 4.394 4.320 0.147 0.000 0.218 81 A C 1.877 179.458 177.584 -0.006 0.000 1.163 81 A CA 1.065 53.083 52.037 -0.033 0.000 0.652 81 A CB -0.553 18.422 19.000 -0.042 0.000 0.808 81 A HN 0.479 nan 8.150 nan 0.000 0.449 82 L N -1.101 120.131 121.223 0.015 0.000 2.628 82 L HA 0.228 4.656 4.340 0.147 0.000 0.229 82 L C 1.500 178.390 176.870 0.034 0.000 1.137 82 L CA 0.359 55.227 54.840 0.048 0.000 0.909 82 L CB -0.170 41.956 42.059 0.112 0.000 1.137 82 L HN 0.525 nan 8.230 nan 0.000 0.470 83 G N 1.272 110.073 108.800 0.002 0.000 2.258 83 G HA2 -0.286 3.762 3.960 0.147 0.000 0.274 83 G HA3 -0.286 3.762 3.960 0.147 0.000 0.274 83 G C 0.645 175.542 174.900 -0.005 0.000 1.021 83 G CA 0.580 45.676 45.100 -0.007 0.000 0.798 83 G HN 0.392 nan 8.290 nan 0.000 0.507 84 V N -3.446 116.464 119.914 -0.007 0.000 3.121 84 V HA 0.502 4.710 4.120 0.147 0.000 0.344 84 V C 1.629 177.696 176.094 -0.046 0.000 1.390 84 V CA 0.800 63.096 62.300 -0.007 0.000 1.177 84 V CB 0.308 32.147 31.823 0.027 0.000 1.163 84 V HN 0.242 nan 8.190 nan 0.000 0.484 85 E N 1.235 121.379 120.200 -0.093 0.000 2.065 85 E HA -0.222 4.216 4.350 0.147 0.000 0.201 85 E C 1.674 178.347 176.600 0.122 0.000 1.016 85 E CA 2.308 58.650 56.400 -0.096 0.000 0.818 85 E CB -0.214 29.439 29.700 -0.079 0.000 0.749 85 E HN 0.640 nan 8.360 nan 0.000 0.453 86 D N 0.187 120.637 120.400 0.083 0.000 2.178 86 D HA -0.099 4.629 4.640 0.147 0.000 0.202 86 D C 1.632 177.974 176.300 0.071 0.000 0.974 86 D CA 0.818 54.874 54.000 0.093 0.000 0.841 86 D CB -0.085 40.750 40.800 0.058 0.000 0.953 86 D HN 0.175 nan 8.370 nan 0.000 0.478 87 K N 0.505 120.923 120.400 0.030 0.000 2.097 87 K HA -0.079 4.329 4.320 0.147 0.000 0.206 87 K C 2.041 178.624 176.600 -0.028 0.000 1.049 87 K CA 1.035 57.320 56.287 -0.003 0.000 0.933 87 K CB 0.209 32.693 32.500 -0.028 0.000 0.717 87 K HN 0.168 nan 8.250 nan 0.000 0.442 88 V N -2.895 116.995 119.914 -0.040 0.000 3.643 88 V HA 0.073 4.281 4.120 0.147 0.000 0.280 88 V C 1.615 177.771 176.094 0.103 0.000 1.351 88 V CA 0.303 62.531 62.300 -0.120 0.000 1.073 88 V CB 0.244 31.755 31.823 -0.521 0.000 0.863 88 V HN 0.018 nan 8.190 nan 0.000 0.436 89 T N 1.756 116.481 114.554 0.284 0.000 2.652 89 T HA -0.160 4.278 4.350 0.147 0.000 0.267 89 T C 1.939 176.870 174.700 0.386 0.000 1.039 89 T CA 2.317 64.689 62.100 0.453 0.000 1.153 89 T CB -0.300 68.797 68.868 0.382 0.000 0.863 89 T HN 0.388 nan 8.240 nan 0.000 0.428 90 V N 2.275 122.362 119.914 0.287 0.000 2.307 90 V HA -0.076 4.132 4.120 0.147 0.000 0.245 90 V C -0.528 175.638 176.094 0.121 0.000 1.045 90 V CA 1.537 64.032 62.300 0.326 0.000 1.024 90 V CB -1.599 30.380 31.823 0.260 0.000 0.651 90 V HN 0.340 nan 8.190 nan 0.000 0.449 91 P HA -0.174 nan 4.420 nan 0.000 0.216 91 P C 1.940 179.158 177.300 -0.136 0.000 1.153 91 P CA 1.610 64.665 63.100 -0.075 0.000 0.858 91 P CB -0.052 31.593 31.700 -0.092 0.000 0.789 92 L N -2.456 118.678 121.223 -0.148 0.000 2.027 92 L HA -0.153 4.275 4.340 0.147 0.000 0.206 92 L C 2.462 179.074 176.870 -0.430 0.000 1.074 92 L CA 1.237 55.862 54.840 -0.358 0.000 0.745 92 L CB -0.989 40.708 42.059 -0.604 0.000 0.898 92 L HN -0.047 nan 8.230 nan 0.000 0.433 93 F N 1.465 121.193 119.950 -0.370 0.000 2.065 93 F HA -0.262 4.354 4.527 0.148 0.000 0.298 93 F C 2.348 177.983 175.800 -0.275 0.000 1.112 93 F CA 1.860 59.654 58.000 -0.344 0.000 1.212 93 F CB -0.567 38.212 39.000 -0.368 0.000 0.975 93 F HN 0.088 nan 8.300 nan 0.000 0.476 94 E N -0.043 119.736 120.200 -0.701 0.000 2.110 94 E HA -0.116 4.322 4.350 0.147 0.000 0.193 94 E C 2.476 178.856 176.600 -0.367 0.000 0.988 94 E CA 0.904 56.909 56.400 -0.659 0.000 0.804 94 E CB -0.721 28.718 29.700 -0.435 0.000 0.745 94 E HN 0.609 nan 8.360 nan 0.000 0.458 95 G N 0.666 109.301 108.800 -0.274 0.000 2.448 95 G HA2 -0.154 3.894 3.960 0.147 0.000 0.218 95 G HA3 -0.154 3.894 3.960 0.147 0.000 0.218 95 G C 1.647 176.453 174.900 -0.157 0.000 1.135 95 G CA 0.334 45.322 45.100 -0.185 0.000 0.784 95 G HN 0.088 nan 8.290 nan 0.000 0.543 96 V N -0.127 119.667 119.914 -0.199 0.000 2.341 96 V HA -0.074 4.134 4.120 0.147 0.000 0.240 96 V C 2.755 178.796 176.094 -0.088 0.000 1.035 96 V CA 1.682 63.913 62.300 -0.115 0.000 1.033 96 V CB -0.246 31.477 31.823 -0.168 0.000 0.678 96 V HN 0.328 nan 8.190 nan 0.000 0.464 97 Q N -0.624 119.078 119.800 -0.164 0.000 2.204 97 Q HA -0.029 4.399 4.340 0.147 0.000 0.198 97 Q C 2.109 178.027 176.000 -0.136 0.000 0.946 97 Q CA 0.899 56.638 55.803 -0.107 0.000 0.859 97 Q CB 0.160 28.867 28.738 -0.052 0.000 0.946 97 Q HN 0.567 nan 8.270 nan 0.000 0.474 98 K N 0.097 120.346 120.400 -0.253 0.000 2.107 98 K HA 0.010 4.418 4.320 0.147 0.000 0.211 98 K C 2.259 178.786 176.600 -0.122 0.000 1.024 98 K CA 1.546 57.716 56.287 -0.194 0.000 0.953 98 K CB -0.296 32.036 32.500 -0.280 0.000 0.831 98 K HN 0.146 nan 8.250 nan 0.000 0.454 99 T N -0.663 113.812 114.554 -0.131 0.000 3.023 99 T HA -0.062 4.376 4.350 0.147 0.000 0.266 99 T C 0.561 175.222 174.700 -0.064 0.000 1.093 99 T CA 0.405 62.453 62.100 -0.086 0.000 1.129 99 T CB -0.184 68.632 68.868 -0.087 0.000 0.899 99 T HN 0.281 nan 8.240 nan 0.000 0.491 100 Q N 0.864 120.621 119.800 -0.071 0.000 2.475 100 Q HA -0.182 4.246 4.340 0.147 0.000 0.280 100 Q C 0.963 176.947 176.000 -0.026 0.000 1.234 100 Q CA 0.907 56.689 55.803 -0.036 0.000 0.873 100 Q CB -2.481 26.250 28.738 -0.012 0.000 1.256 100 Q HN 0.890 nan 8.270 nan 0.000 0.475 101 T N -3.255 111.273 114.554 -0.044 0.000 3.081 101 T HA 0.221 4.659 4.350 0.147 0.000 0.255 101 T C 0.713 175.396 174.700 -0.027 0.000 1.113 101 T CA -0.038 62.041 62.100 -0.035 0.000 1.082 101 T CB 0.210 69.050 68.868 -0.046 0.000 0.939 101 T HN 0.345 nan 8.240 nan 0.000 0.506 102 I N 2.718 123.270 120.570 -0.028 0.000 2.294 102 I HA 0.306 4.564 4.170 0.147 0.000 0.295 102 I C 1.048 177.185 176.117 0.034 0.000 1.098 102 I CA -0.590 60.705 61.300 -0.008 0.000 1.277 102 I CB 0.650 38.632 38.000 -0.029 0.000 1.434 102 I HN 0.015 nan 8.210 nan 0.000 0.498 103 R N 3.387 123.907 120.500 0.033 0.000 2.419 103 R HA 0.263 4.691 4.340 0.147 0.000 0.235 103 R C 0.094 176.427 176.300 0.056 0.000 0.899 103 R CA 0.115 56.244 56.100 0.049 0.000 1.048 103 R CB 0.531 30.848 30.300 0.028 0.000 1.182 103 R HN 0.687 nan 8.270 nan 0.000 0.544 104 S N -2.208 113.520 115.700 0.046 0.000 2.661 104 S HA 0.530 5.088 4.470 0.147 0.000 0.268 104 S C 0.636 175.252 174.600 0.027 0.000 1.162 104 S CA -0.257 57.968 58.200 0.042 0.000 0.817 104 S CB 1.175 64.384 63.200 0.015 0.000 1.141 104 S HN -0.053 nan 8.310 nan 0.000 0.477 105 A N 1.302 124.127 122.820 0.008 0.000 1.908 105 A HA 0.008 4.416 4.320 0.147 0.000 0.218 105 A C 2.350 179.852 177.584 -0.136 0.000 1.181 105 A CA 2.452 54.451 52.037 -0.063 0.000 0.627 105 A CB -1.511 17.398 19.000 -0.151 0.000 0.818 105 A HN 1.129 nan 8.150 nan 0.000 0.445 106 S N -0.282 115.345 115.700 -0.121 0.000 2.359 106 S HA -0.205 4.353 4.470 0.147 0.000 0.224 106 S C 1.665 176.196 174.600 -0.115 0.000 1.035 106 S CA 1.785 59.907 58.200 -0.131 0.000 1.018 106 S CB -0.555 62.589 63.200 -0.093 0.000 0.876 106 S HN 0.588 nan 8.310 nan 0.000 0.448 107 D N 0.979 121.338 120.400 -0.069 0.000 2.178 107 D HA -0.042 4.686 4.640 0.147 0.000 0.201 107 D C 1.820 178.092 176.300 -0.046 0.000 0.980 107 D CA 0.950 54.919 54.000 -0.052 0.000 0.842 107 D CB -0.342 40.444 40.800 -0.025 0.000 0.948 107 D HN 0.472 nan 8.370 nan 0.000 0.472 108 I N 0.402 120.955 120.570 -0.027 0.000 2.202 108 I HA -0.199 4.059 4.170 0.147 0.000 0.242 108 I C 2.603 178.687 176.117 -0.055 0.000 1.091 108 I CA 0.653 61.977 61.300 0.040 0.000 1.368 108 I CB -0.138 37.945 38.000 0.140 0.000 1.058 108 I HN -0.113 nan 8.210 nan 0.000 0.410 109 R N 1.044 121.354 120.500 -0.316 0.000 2.119 109 R HA -0.242 4.187 4.340 0.147 0.000 0.246 109 R C 1.866 177.953 176.300 -0.354 0.000 1.146 109 R CA 2.250 57.926 56.100 -0.708 0.000 0.962 109 R CB -0.237 29.747 30.300 -0.527 0.000 0.863 109 R HN 0.328 nan 8.270 nan 0.000 0.442 110 D N -0.331 119.961 120.400 -0.179 0.000 2.117 110 D HA -0.136 4.593 4.640 0.147 0.000 0.197 110 D C 1.960 178.224 176.300 -0.060 0.000 0.987 110 D CA 1.248 55.186 54.000 -0.103 0.000 0.829 110 D CB -0.281 40.472 40.800 -0.078 0.000 0.961 110 D HN 0.100 nan 8.370 nan 0.000 0.460 111 V N 0.645 120.539 119.914 -0.033 0.000 2.282 111 V HA -0.270 3.938 4.120 0.147 0.000 0.249 111 V C 2.225 178.292 176.094 -0.045 0.000 1.057 111 V CA 1.487 63.764 62.300 -0.039 0.000 1.032 111 V CB -0.658 31.138 31.823 -0.045 0.000 0.645 111 V HN 0.125 nan 8.190 nan 0.000 0.447 112 F N -0.712 119.140 119.950 -0.163 0.000 2.186 112 F HA -0.106 4.508 4.527 0.146 0.000 0.299 112 F C 2.128 177.875 175.800 -0.088 0.000 1.090 112 F CA 1.506 59.441 58.000 -0.108 0.000 1.307 112 F CB -0.293 38.606 39.000 -0.169 0.000 1.019 112 F HN 0.078 nan 8.300 nan 0.000 0.489 113 I N -0.194 120.400 120.570 0.040 0.000 2.110 113 I HA -0.296 3.962 4.170 0.147 0.000 0.236 113 I C 1.871 177.987 176.117 -0.001 0.000 1.068 113 I CA 1.123 62.428 61.300 0.008 0.000 1.333 113 I CB -0.482 37.496 38.000 -0.036 0.000 1.054 113 I HN -0.001 nan 8.210 nan 0.000 0.402 114 N N 0.971 119.658 118.700 -0.022 0.000 2.668 114 N HA -0.028 4.800 4.740 0.147 0.000 0.201 114 N C 0.346 175.837 175.510 -0.033 0.000 1.408 114 N CA 0.723 53.756 53.050 -0.028 0.000 0.905 114 N CB 0.147 38.611 38.487 -0.038 0.000 1.093 114 N HN 0.384 nan 8.380 nan 0.000 0.453 115 A N -2.150 120.653 122.820 -0.028 0.000 2.622 115 A HA 0.544 4.952 4.320 0.147 0.000 0.283 115 A C 1.088 178.666 177.584 -0.010 0.000 0.998 115 A CA 0.285 52.301 52.037 -0.035 0.000 0.985 115 A CB 0.131 19.083 19.000 -0.081 0.000 1.236 115 A HN 0.191 nan 8.150 nan 0.000 0.559 116 G N -0.690 108.118 108.800 0.013 0.000 2.205 116 G HA2 -0.100 3.949 3.960 0.147 0.000 0.180 116 G HA3 -0.100 3.949 3.960 0.147 0.000 0.180 116 G C -0.219 174.715 174.900 0.057 0.000 1.004 116 G CA -0.023 45.094 45.100 0.028 0.000 0.670 116 G HN 0.375 nan 8.290 nan 0.000 0.496 117 I N 2.144 122.769 120.570 0.092 0.000 2.353 117 I HA 0.382 4.640 4.170 0.147 0.000 0.293 117 I C 0.714 176.896 176.117 0.109 0.000 0.992 117 I CA -0.646 60.737 61.300 0.139 0.000 1.268 117 I CB 1.426 39.588 38.000 0.269 0.000 1.387 117 I HN -0.025 nan 8.210 nan 0.000 0.478 118 K N 3.764 124.220 120.400 0.093 0.000 2.355 118 K HA 0.141 4.549 4.320 0.147 0.000 0.270 118 K C 1.303 177.956 176.600 0.088 0.000 1.003 118 K CA 0.299 56.628 56.287 0.070 0.000 0.957 118 K CB 0.551 33.086 32.500 0.058 0.000 0.939 118 K HN 0.886 nan 8.250 nan 0.000 0.482 119 G N 2.482 111.314 108.800 0.052 0.000 2.440 119 G HA2 -0.283 3.765 3.960 0.147 0.000 0.218 119 G HA3 -0.283 3.765 3.960 0.147 0.000 0.218 119 G C 1.049 176.001 174.900 0.086 0.000 1.154 119 G CA 0.770 45.899 45.100 0.049 0.000 0.767 119 G HN 0.734 nan 8.290 nan 0.000 0.552 120 E N 0.201 120.438 120.200 0.063 0.000 2.153 120 E HA -0.084 4.354 4.350 0.147 0.000 0.194 120 E C 2.410 179.055 176.600 0.074 0.000 0.988 120 E CA 0.881 57.316 56.400 0.058 0.000 0.811 120 E CB -0.039 29.685 29.700 0.040 0.000 0.746 120 E HN 0.592 nan 8.360 nan 0.000 0.466 121 E N -0.068 120.188 120.200 0.092 0.000 2.072 121 E HA -0.170 4.268 4.350 0.147 0.000 0.190 121 E C 1.767 178.439 176.600 0.120 0.000 0.982 121 E CA 0.636 57.094 56.400 0.097 0.000 0.803 121 E CB -0.105 29.656 29.700 0.100 0.000 0.755 121 E HN 0.274 nan 8.360 nan 0.000 0.453 122 Y N 2.246 122.559 120.300 0.021 0.000 2.181 122 Y HA -0.247 4.391 4.550 0.147 0.000 0.288 122 Y C 1.715 177.619 175.900 0.006 0.000 1.146 122 Y CA 1.755 59.844 58.100 -0.018 0.000 1.164 122 Y CB 0.057 38.471 38.460 -0.076 0.000 0.982 122 Y HN -0.025 nan 8.280 nan 0.000 0.515 123 D N 0.103 120.570 120.400 0.112 0.000 2.117 123 D HA -0.176 4.552 4.640 0.147 0.000 0.197 123 D C 2.302 178.630 176.300 0.046 0.000 0.987 123 D CA 1.436 55.462 54.000 0.043 0.000 0.829 123 D CB -0.634 40.192 40.800 0.044 0.000 0.961 123 D HN 0.487 nan 8.370 nan 0.000 0.460 124 A N 1.251 124.095 122.820 0.041 0.000 1.883 124 A HA -0.090 4.318 4.320 0.147 0.000 0.217 124 A C 2.344 179.938 177.584 0.016 0.000 1.186 124 A CA 2.445 54.504 52.037 0.037 0.000 0.624 124 A CB -0.798 18.225 19.000 0.039 0.000 0.822 124 A HN 0.243 nan 8.150 nan 0.000 0.444 125 A N -1.218 121.591 122.820 -0.019 0.000 1.877 125 A HA -0.207 4.201 4.320 0.147 0.000 0.216 125 A C 2.116 179.639 177.584 -0.102 0.000 1.186 125 A CA 1.480 53.478 52.037 -0.064 0.000 0.620 125 A CB -1.058 17.887 19.000 -0.092 0.000 0.822 125 A HN 0.858 nan 8.150 nan 0.000 0.443 126 W N 1.287 122.369 121.300 -0.364 0.000 2.321 126 W HA -0.183 4.566 4.660 0.148 0.000 0.306 126 W C 0.729 177.120 176.519 -0.213 0.000 1.217 126 W CA 2.068 59.193 57.345 -0.367 0.000 1.257 126 W CB -0.324 28.864 29.460 -0.454 0.000 1.145 126 W HN 0.383 nan 8.180 nan 0.000 0.509 127 N N 0.840 119.579 118.700 0.065 0.000 2.322 127 N HA -0.052 4.776 4.740 0.147 0.000 0.194 127 N C 0.429 175.894 175.510 -0.075 0.000 1.126 127 N CA 0.720 53.771 53.050 0.002 0.000 0.845 127 N CB 0.126 38.665 38.487 0.087 0.000 0.976 127 N HN -0.008 nan 8.380 nan 0.000 0.475 128 S N -0.733 114.921 115.700 -0.078 0.000 2.632 128 S HA 0.270 4.828 4.470 0.147 0.000 0.267 128 S C 1.134 175.685 174.600 -0.082 0.000 1.276 128 S CA -0.604 57.592 58.200 -0.007 0.000 0.998 128 S CB 0.479 63.689 63.200 0.016 0.000 0.953 128 S HN 0.037 nan 8.310 nan 0.000 0.547 129 F N 0.547 120.463 119.950 -0.056 0.000 2.216 129 F HA -0.045 4.569 4.527 0.146 0.000 0.300 129 F C 2.473 178.234 175.800 -0.064 0.000 1.085 129 F CA 0.872 58.839 58.000 -0.056 0.000 1.326 129 F CB -0.429 38.548 39.000 -0.039 0.000 1.027 129 F HN 0.400 nan 8.300 nan 0.000 0.497 130 V N -0.695 119.280 119.914 0.101 0.000 2.295 130 V HA -0.270 3.938 4.120 0.147 0.000 0.246 130 V C 2.231 178.299 176.094 -0.043 0.000 1.049 130 V CA 1.614 63.930 62.300 0.027 0.000 1.024 130 V CB -0.510 31.323 31.823 0.017 0.000 0.648 130 V HN 0.140 nan 8.190 nan 0.000 0.447 131 V N -0.394 119.461 119.914 -0.097 0.000 2.358 131 V HA -0.262 3.946 4.120 0.147 0.000 0.246 131 V C 2.408 178.380 176.094 -0.204 0.000 1.047 131 V CA 2.234 64.430 62.300 -0.173 0.000 1.035 131 V CB -0.604 31.068 31.823 -0.252 0.000 0.658 131 V HN 0.537 nan 8.190 nan 0.000 0.452 132 K N -0.191 120.076 120.400 -0.221 0.000 2.032 132 K HA -0.222 4.186 4.320 0.147 0.000 0.209 132 K C 2.518 179.032 176.600 -0.143 0.000 1.048 132 K CA 1.860 58.011 56.287 -0.228 0.000 0.927 132 K CB -0.332 31.986 32.500 -0.304 0.000 0.712 132 K HN 0.400 nan 8.250 nan 0.000 0.441 133 S N 0.665 116.313 115.700 -0.087 0.000 2.356 133 S HA -0.103 4.455 4.470 0.147 0.000 0.223 133 S C 1.942 176.497 174.600 -0.075 0.000 1.032 133 S CA 1.114 59.286 58.200 -0.048 0.000 1.005 133 S CB -0.210 62.990 63.200 0.000 0.000 0.867 133 S HN 0.327 nan 8.310 nan 0.000 0.449 134 L N 0.897 122.066 121.223 -0.090 0.000 2.083 134 L HA -0.062 4.366 4.340 0.147 0.000 0.209 134 L C 2.427 179.199 176.870 -0.163 0.000 1.083 134 L CA 0.844 55.612 54.840 -0.120 0.000 0.752 134 L CB -0.462 41.541 42.059 -0.094 0.000 0.899 134 L HN 0.231 nan 8.230 nan 0.000 0.433 135 V N -0.065 119.763 119.914 -0.143 0.000 2.343 135 V HA -0.306 3.902 4.120 0.147 0.000 0.247 135 V C 2.728 178.754 176.094 -0.113 0.000 1.051 135 V CA 1.833 64.057 62.300 -0.126 0.000 1.036 135 V CB -0.870 30.865 31.823 -0.147 0.000 0.654 135 V HN 0.495 nan 8.190 nan 0.000 0.451 136 A N -0.746 122.011 122.820 -0.104 0.000 1.902 136 A HA -0.297 4.111 4.320 0.147 0.000 0.217 136 A C 2.171 179.708 177.584 -0.078 0.000 1.181 136 A CA 2.008 54.000 52.037 -0.076 0.000 0.623 136 A CB -0.503 18.462 19.000 -0.058 0.000 0.818 136 A HN 0.629 nan 8.150 nan 0.000 0.443 137 Q N -0.703 119.030 119.800 -0.111 0.000 2.124 137 Q HA -0.222 4.206 4.340 0.147 0.000 0.202 137 Q C 2.320 178.189 176.000 -0.219 0.000 0.977 137 Q CA 1.667 57.399 55.803 -0.117 0.000 0.850 137 Q CB -0.202 28.467 28.738 -0.115 0.000 0.901 137 Q HN 0.768 nan 8.270 nan 0.000 0.429 138 Q N 0.571 120.123 119.800 -0.413 0.000 2.050 138 Q HA -0.198 4.230 4.340 0.147 0.000 0.202 138 Q C 1.882 177.893 176.000 0.019 0.000 0.980 138 Q CA 1.400 56.970 55.803 -0.389 0.000 0.840 138 Q CB 0.016 28.589 28.738 -0.276 0.000 0.898 138 Q HN 0.442 nan 8.270 nan 0.000 0.424 139 E N 0.531 120.721 120.200 -0.017 0.000 2.072 139 E HA -0.201 4.237 4.350 0.147 0.000 0.191 139 E C 1.921 178.533 176.600 0.019 0.000 0.985 139 E CA 1.000 57.406 56.400 0.009 0.000 0.801 139 E CB 0.022 29.713 29.700 -0.015 0.000 0.750 139 E HN 0.008 nan 8.360 nan 0.000 0.452 140 K N 1.330 121.740 120.400 0.017 0.000 2.057 140 K HA -0.048 4.360 4.320 0.147 0.000 0.206 140 K C 1.909 178.547 176.600 0.063 0.000 1.050 140 K CA 1.366 57.667 56.287 0.024 0.000 0.935 140 K CB -0.474 32.035 32.500 0.015 0.000 0.715 140 K HN 0.092 nan 8.250 nan 0.000 0.439 141 A N 0.739 123.654 122.820 0.158 0.000 1.892 141 A HA -0.157 4.251 4.320 0.147 0.000 0.218 141 A C 2.405 180.104 177.584 0.191 0.000 1.188 141 A CA 2.428 54.626 52.037 0.268 0.000 0.631 141 A CB -1.223 18.114 19.000 0.562 0.000 0.822 141 A HN 0.445 nan 8.150 nan 0.000 0.447 142 A N -0.408 122.484 122.820 0.119 0.000 1.933 142 A HA 0.189 4.597 4.320 0.147 0.000 0.218 142 A C 2.513 179.977 177.584 -0.199 0.000 1.175 142 A CA 2.059 53.928 52.037 -0.279 0.000 0.628 142 A CB -1.015 17.824 19.000 -0.269 0.000 0.814 142 A HN 1.101 nan 8.150 nan 0.000 0.444 143 A N 0.270 123.036 122.820 -0.090 0.000 1.883 143 A HA -0.215 4.193 4.320 0.147 0.000 0.217 143 A C 1.792 179.331 177.584 -0.076 0.000 1.186 143 A CA 2.018 54.011 52.037 -0.073 0.000 0.624 143 A CB -0.676 18.299 19.000 -0.040 0.000 0.822 143 A HN 0.452 nan 8.150 nan 0.000 0.444 144 D N -0.382 119.981 120.400 -0.061 0.000 2.097 144 D HA -0.122 4.606 4.640 0.147 0.000 0.195 144 D C 1.976 178.212 176.300 -0.107 0.000 0.989 144 D CA 1.970 55.932 54.000 -0.063 0.000 0.827 144 D CB -0.506 40.272 40.800 -0.035 0.000 0.966 144 D HN 0.480 nan 8.370 nan 0.000 0.456 145 V N -1.501 118.296 119.914 -0.196 0.000 3.573 145 V HA 0.042 4.250 4.120 0.147 0.000 0.270 145 V C 0.125 176.128 176.094 -0.152 0.000 1.221 145 V CA 0.034 62.170 62.300 -0.273 0.000 1.163 145 V CB -1.135 30.217 31.823 -0.785 0.000 0.847 145 V HN 0.189 nan 8.190 nan 0.000 0.468 146 Q N -0.329 119.397 119.800 -0.123 0.000 2.443 146 Q HA -0.220 4.208 4.340 0.147 0.000 0.337 146 Q C -0.027 175.925 176.000 -0.080 0.000 1.401 146 Q CA 0.650 56.404 55.803 -0.081 0.000 0.943 146 Q CB -1.641 27.077 28.738 -0.033 0.000 1.177 146 Q HN 0.680 nan 8.270 nan 0.000 0.394 147 L N 0.561 121.681 121.223 -0.172 0.000 2.601 147 L HA -0.080 4.348 4.340 0.147 0.000 0.277 147 L C 1.050 177.870 176.870 -0.083 0.000 1.219 147 L CA 1.377 56.111 54.840 -0.175 0.000 0.915 147 L CB 0.435 42.223 42.059 -0.452 0.000 1.160 147 L HN 0.221 nan 8.230 nan 0.000 0.494 148 R N 3.157 123.651 120.500 -0.010 0.000 2.472 148 R HA 0.498 4.926 4.340 0.147 0.000 0.279 148 R C 0.123 176.428 176.300 0.008 0.000 0.953 148 R CA 0.198 56.299 56.100 0.001 0.000 1.088 148 R CB 0.650 30.964 30.300 0.024 0.000 1.197 148 R HN 0.863 nan 8.270 nan 0.000 0.536 149 G N -0.275 108.529 108.800 0.008 0.000 2.340 149 G HA2 0.313 4.361 3.960 0.147 0.000 0.298 149 G HA3 0.313 4.361 3.960 0.147 0.000 0.298 149 G C -1.645 173.282 174.900 0.044 0.000 1.498 149 G CA -0.532 44.582 45.100 0.024 0.000 0.847 149 G HN 0.044 nan 8.290 nan 0.000 0.594 150 V N -1.442 118.501 119.914 0.049 0.000 2.876 150 V HA 0.955 5.163 4.120 0.147 0.000 0.312 150 V C -2.083 174.038 176.094 0.044 0.000 1.085 150 V CA -1.851 60.493 62.300 0.072 0.000 0.945 150 V CB 1.560 33.422 31.823 0.065 0.000 1.017 150 V HN 0.898 nan 8.190 nan 0.000 0.428 151 P HA 0.750 nan 4.420 nan 0.000 0.274 151 P C -0.596 176.769 177.300 0.108 0.000 1.237 151 P CA -0.136 63.002 63.100 0.063 0.000 0.793 151 P CB 1.502 33.192 31.700 -0.017 0.000 0.977 152 A N 1.251 124.182 122.820 0.185 0.000 2.594 152 A HA 0.728 5.136 4.320 0.147 0.000 0.295 152 A C -1.234 176.463 177.584 0.187 0.000 1.071 152 A CA -0.672 51.465 52.037 0.167 0.000 0.685 152 A CB 1.761 20.919 19.000 0.263 0.000 1.285 152 A HN 0.598 nan 8.150 nan 0.000 0.405 153 M N 1.238 120.797 119.600 -0.070 0.000 2.446 153 M HA 0.761 5.329 4.480 0.147 0.000 0.294 153 M C -2.222 173.850 176.300 -0.380 0.000 1.158 153 M CA -0.377 54.893 55.300 -0.049 0.000 0.899 153 M CB 1.703 34.315 32.600 0.022 0.000 1.687 153 M HN 0.656 nan 8.290 nan 0.000 0.455 154 F N 2.861 122.847 119.950 0.061 0.000 2.547 154 F HA 0.650 5.258 4.527 0.134 0.000 0.316 154 F C -0.664 175.139 175.800 0.004 0.000 1.121 154 F CA -0.904 57.130 58.000 0.058 0.000 0.911 154 F CB 1.958 41.017 39.000 0.098 0.000 1.179 154 F HN 0.126 nan 8.300 nan 0.000 0.443 155 V N 2.999 123.018 119.914 0.175 0.000 2.459 155 V HA 0.313 4.521 4.120 0.147 0.000 0.295 155 V C 0.033 176.192 176.094 0.108 0.000 1.029 155 V CA -1.029 61.336 62.300 0.109 0.000 0.874 155 V CB 1.445 33.301 31.823 0.055 0.000 0.985 155 V HN 0.885 nan 8.190 nan 0.000 0.438 156 N N 3.284 122.009 118.700 0.042 0.000 2.713 156 N HA -0.235 4.593 4.740 0.147 0.000 0.251 156 N C 1.237 176.717 175.510 -0.051 0.000 1.117 156 N CA 1.790 54.837 53.050 -0.005 0.000 0.770 156 N CB -1.172 37.324 38.487 0.014 0.000 1.137 156 N HN 1.581 nan 8.380 nan 0.000 0.566 157 G N -1.187 107.599 108.800 -0.025 0.000 2.184 157 G HA2 -0.403 3.646 3.960 0.147 0.000 0.264 157 G HA3 -0.403 3.646 3.960 0.147 0.000 0.264 157 G C 0.899 175.737 174.900 -0.103 0.000 0.975 157 G CA 1.210 46.282 45.100 -0.047 0.000 0.642 157 G HN 0.574 nan 8.290 nan 0.000 0.536 158 K N -1.660 118.601 120.400 -0.232 0.000 2.403 158 K HA 0.316 4.724 4.320 0.147 0.000 0.199 158 K C -0.054 176.273 176.600 -0.455 0.000 1.199 158 K CA 0.309 56.289 56.287 -0.512 0.000 0.924 158 K CB 0.734 32.588 32.500 -1.077 0.000 1.137 158 K HN 0.344 nan 8.250 nan 0.000 0.510 159 Y N 1.588 121.941 120.300 0.089 0.000 2.364 159 Y HA 0.362 4.959 4.550 0.078 0.000 0.340 159 Y C -0.447 175.506 175.900 0.088 0.000 0.975 159 Y CA -1.191 56.952 58.100 0.072 0.000 1.089 159 Y CB 1.577 39.948 38.460 -0.149 0.000 1.192 159 Y HN -0.115 nan 8.280 nan 0.000 0.454 160 Q N 3.649 123.577 119.800 0.213 0.000 2.325 160 Q HA 0.404 4.832 4.340 0.147 0.000 0.262 160 Q C -1.294 174.664 176.000 -0.071 0.000 0.968 160 Q CA -0.785 54.946 55.803 -0.120 0.000 0.877 160 Q CB 0.934 29.634 28.738 -0.063 0.000 1.253 160 Q HN 0.647 nan 8.270 nan 0.000 0.448 161 L N 3.815 124.916 121.223 -0.204 0.000 2.455 161 L HA 0.095 4.523 4.340 0.147 0.000 0.272 161 L C 0.040 176.891 176.870 -0.031 0.000 1.174 161 L CA 0.503 55.260 54.840 -0.138 0.000 0.869 161 L CB 0.109 41.965 42.059 -0.339 0.000 1.130 161 L HN 0.730 nan 8.230 nan 0.000 0.474 162 N N 5.781 124.507 118.700 0.043 0.000 2.800 162 N HA 0.294 5.122 4.740 0.147 0.000 0.240 162 N C -1.863 173.739 175.510 0.152 0.000 1.096 162 N CA -1.655 51.444 53.050 0.082 0.000 0.877 162 N CB 1.138 39.657 38.487 0.054 0.000 1.138 162 N HN 0.224 nan 8.380 nan 0.000 0.509 163 P HA -0.074 nan 4.420 nan 0.000 0.250 163 P C 0.150 177.575 177.300 0.209 0.000 1.239 163 P CA 0.765 64.108 63.100 0.405 0.000 0.756 163 P CB 0.467 32.485 31.700 0.530 0.000 1.013 164 Q N -0.857 119.011 119.800 0.113 0.000 2.349 164 Q HA 0.111 4.539 4.340 0.147 0.000 0.209 164 Q C 2.129 178.159 176.000 0.050 0.000 0.920 164 Q CA 1.030 56.863 55.803 0.049 0.000 0.901 164 Q CB -1.109 27.643 28.738 0.023 0.000 1.021 164 Q HN 0.252 nan 8.270 nan 0.000 0.519 165 G N 0.766 109.601 108.800 0.059 0.000 3.186 165 G HA2 0.199 4.247 3.960 0.147 0.000 0.214 165 G HA3 0.199 4.247 3.960 0.147 0.000 0.214 165 G C 0.208 175.153 174.900 0.075 0.000 1.222 165 G CA 0.100 45.226 45.100 0.043 0.000 0.921 165 G HN 0.102 nan 8.290 nan 0.000 0.504 166 M N -0.645 119.032 119.600 0.127 0.000 2.550 166 M HA 0.259 4.827 4.480 0.147 0.000 0.292 166 M C -1.521 174.874 176.300 0.158 0.000 1.221 166 M CA -0.966 54.444 55.300 0.184 0.000 0.873 166 M CB 2.508 35.317 32.600 0.350 0.000 1.727 166 M HN -0.037 nan 8.290 nan 0.000 0.459 167 D N 1.009 121.498 120.400 0.148 0.000 2.374 167 D HA 0.124 4.852 4.640 0.147 0.000 0.240 167 D C 0.784 177.111 176.300 0.046 0.000 1.229 167 D CA -0.016 54.027 54.000 0.071 0.000 0.895 167 D CB 0.820 41.655 40.800 0.058 0.000 1.046 167 D HN 0.678 nan 8.370 nan 0.000 0.498 168 T N -0.050 114.419 114.554 -0.142 0.000 3.235 168 T HA 0.016 4.454 4.350 0.147 0.000 0.251 168 T C 1.505 176.086 174.700 -0.198 0.000 1.060 168 T CA 0.322 62.189 62.100 -0.388 0.000 0.949 168 T CB -0.244 68.205 68.868 -0.698 0.000 1.020 168 T HN 0.246 nan 8.240 nan 0.000 0.564 169 S N 0.888 116.538 115.700 -0.084 0.000 2.406 169 S HA 0.058 4.616 4.470 0.147 0.000 0.224 169 S C 0.971 175.560 174.600 -0.017 0.000 1.030 169 S CA -0.124 58.047 58.200 -0.048 0.000 0.958 169 S CB -0.438 62.746 63.200 -0.028 0.000 0.811 169 S HN 0.523 nan 8.310 nan 0.000 0.489 170 N N 0.774 119.481 118.700 0.011 0.000 2.444 170 N HA 0.257 5.085 4.740 0.147 0.000 0.262 170 N C 0.606 176.163 175.510 0.078 0.000 0.974 170 N CA -0.354 52.717 53.050 0.036 0.000 0.933 170 N CB 1.123 39.632 38.487 0.037 0.000 1.137 170 N HN 0.103 nan 8.380 nan 0.000 0.498 171 M N 1.643 121.286 119.600 0.072 0.000 2.159 171 M HA -0.110 4.458 4.480 0.147 0.000 0.263 171 M C 0.718 177.086 176.300 0.112 0.000 1.063 171 M CA 1.310 56.684 55.300 0.124 0.000 1.110 171 M CB -0.471 32.173 32.600 0.074 0.000 1.374 171 M HN 0.509 nan 8.290 nan 0.000 0.411 172 D N -0.197 120.236 120.400 0.055 0.000 2.194 172 D HA -0.044 4.684 4.640 0.147 0.000 0.204 172 D C 2.219 178.534 176.300 0.025 0.000 0.964 172 D CA 0.838 54.848 54.000 0.017 0.000 0.846 172 D CB 0.071 40.879 40.800 0.013 0.000 0.962 172 D HN 0.156 nan 8.370 nan 0.000 0.490 173 V N 1.473 121.420 119.914 0.056 0.000 2.261 173 V HA -0.243 3.965 4.120 0.147 0.000 0.246 173 V C 2.259 178.413 176.094 0.099 0.000 1.047 173 V CA 1.355 63.692 62.300 0.061 0.000 1.015 173 V CB -0.710 31.151 31.823 0.064 0.000 0.642 173 V HN 0.080 nan 8.190 nan 0.000 0.446 174 F N 1.287 121.232 119.950 -0.009 0.000 2.091 174 F HA -0.207 4.407 4.527 0.144 0.000 0.299 174 F C 2.189 178.004 175.800 0.025 0.000 1.103 174 F CA 2.001 60.005 58.000 0.006 0.000 1.228 174 F CB -0.650 38.337 39.000 -0.021 0.000 0.984 174 F HN -0.014 nan 8.300 nan 0.000 0.477 175 V N 0.170 119.903 119.914 -0.301 0.000 2.427 175 V HA -0.277 3.931 4.120 0.147 0.000 0.248 175 V C 2.359 178.331 176.094 -0.205 0.000 1.051 175 V CA 1.967 64.013 62.300 -0.423 0.000 1.048 175 V CB -0.899 30.739 31.823 -0.308 0.000 0.666 175 V HN 0.364 nan 8.190 nan 0.000 0.456 176 Q N 0.143 119.880 119.800 -0.106 0.000 2.050 176 Q HA -0.222 4.206 4.340 0.147 0.000 0.202 176 Q C 2.315 178.296 176.000 -0.032 0.000 0.980 176 Q CA 1.931 57.705 55.803 -0.049 0.000 0.840 176 Q CB -0.268 28.456 28.738 -0.023 0.000 0.898 176 Q HN 0.667 nan 8.270 nan 0.000 0.424 177 Q N -1.478 118.306 119.800 -0.026 0.000 2.124 177 Q HA -0.202 4.226 4.340 0.147 0.000 0.202 177 Q C 1.771 177.775 176.000 0.006 0.000 0.977 177 Q CA 1.484 57.291 55.803 0.007 0.000 0.850 177 Q CB -0.212 28.551 28.738 0.042 0.000 0.901 177 Q HN 0.488 nan 8.270 nan 0.000 0.429 178 Y N 0.718 120.877 120.300 -0.236 0.000 2.133 178 Y HA -0.239 4.403 4.550 0.154 0.000 0.287 178 Y C 2.280 178.083 175.900 -0.160 0.000 1.134 178 Y CA 1.521 59.459 58.100 -0.271 0.000 1.133 178 Y CB -0.262 37.834 38.460 -0.607 0.000 0.987 178 Y HN 0.089 nan 8.280 nan 0.000 0.502 179 A N -0.017 122.821 122.820 0.031 0.000 1.902 179 A HA -0.193 4.215 4.320 0.147 0.000 0.217 179 A C 1.888 179.458 177.584 -0.024 0.000 1.181 179 A CA 2.007 54.046 52.037 0.003 0.000 0.623 179 A CB -0.833 18.168 19.000 0.001 0.000 0.818 179 A HN 0.529 nan 8.150 nan 0.000 0.443 180 D N -0.455 119.947 120.400 0.003 0.000 2.117 180 D HA -0.093 4.635 4.640 0.147 0.000 0.197 180 D C 2.065 178.405 176.300 0.067 0.000 0.987 180 D CA 1.827 55.856 54.000 0.048 0.000 0.829 180 D CB -0.712 40.135 40.800 0.078 0.000 0.961 180 D HN 0.411 nan 8.370 nan 0.000 0.460 181 T N 0.612 115.201 114.554 0.057 0.000 2.652 181 T HA -0.125 4.313 4.350 0.147 0.000 0.267 181 T C 2.264 176.863 174.700 -0.168 0.000 1.039 181 T CA 1.095 63.179 62.100 -0.026 0.000 1.153 181 T CB -0.494 68.368 68.868 -0.010 0.000 0.863 181 T HN -0.021 nan 8.240 nan 0.000 0.428 182 V N 1.792 121.589 119.914 -0.195 0.000 2.332 182 V HA -0.212 3.996 4.120 0.147 0.000 0.248 182 V C 2.513 178.518 176.094 -0.148 0.000 1.055 182 V CA 1.907 64.088 62.300 -0.199 0.000 1.038 182 V CB -0.615 31.101 31.823 -0.177 0.000 0.651 182 V HN 0.488 nan 8.190 nan 0.000 0.450 183 K N -0.664 119.682 120.400 -0.091 0.000 2.026 183 K HA -0.265 4.143 4.320 0.147 0.000 0.208 183 K C 2.294 178.845 176.600 -0.081 0.000 1.048 183 K CA 2.074 58.325 56.287 -0.061 0.000 0.929 183 K CB -0.416 32.076 32.500 -0.013 0.000 0.713 183 K HN 0.478 nan 8.250 nan 0.000 0.439 184 Y N 1.566 121.717 120.300 -0.247 0.000 2.145 184 Y HA -0.172 4.461 4.550 0.139 0.000 0.286 184 Y C 1.761 177.415 175.900 -0.409 0.000 1.145 184 Y CA 1.573 59.465 58.100 -0.346 0.000 1.148 184 Y CB -0.265 37.826 38.460 -0.614 0.000 0.981 184 Y HN 0.026 nan 8.280 nan 0.000 0.507 185 L N -0.312 120.600 121.223 -0.520 0.000 2.083 185 L HA -0.215 4.213 4.340 0.147 0.000 0.209 185 L C 2.698 179.317 176.870 -0.418 0.000 1.083 185 L CA 1.636 56.071 54.840 -0.674 0.000 0.752 185 L CB -0.832 40.852 42.059 -0.625 0.000 0.899 185 L HN 0.363 nan 8.230 nan 0.000 0.433 186 S N -0.712 114.829 115.700 -0.265 0.000 2.428 186 S HA -0.161 4.397 4.470 0.147 0.000 0.230 186 S C 1.400 175.900 174.600 -0.166 0.000 1.014 186 S CA 0.662 58.767 58.200 -0.160 0.000 0.957 186 S CB -0.350 62.785 63.200 -0.108 0.000 0.784 186 S HN 0.478 nan 8.310 nan 0.000 0.499 187 E N 1.220 121.285 120.200 -0.225 0.000 2.365 187 E HA 0.178 4.616 4.350 0.147 0.000 0.188 187 E C 0.146 176.578 176.600 -0.280 0.000 1.102 187 E CA 0.045 56.318 56.400 -0.211 0.000 0.927 187 E CB 0.128 29.720 29.700 -0.179 0.000 1.073 187 E HN 0.577 nan 8.360 nan 0.000 0.467 188 K N 0.000 120.227 120.400 -0.288 0.000 2.780 188 K HA 0.000 4.408 4.320 0.147 0.000 0.191 188 K CA 0.000 56.141 56.287 -0.243 0.000 0.838 188 K CB 0.000 32.319 32.500 -0.302 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543