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 2b6m_1_A DATA FIRST_RESID 2 DATA SEQUENCE QYEDGKQYTT LEKPVAGAPQ VLEFFSFFCA 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 0.000 175.890 176.000 -0.184 0.000 1.003 2 Q CA 0.000 55.673 55.803 -0.216 0.000 1.022 2 Q CB 0.000 28.512 28.738 -0.377 0.000 1.108 3 Y N 2.340 122.584 120.300 -0.092 0.000 2.691 3 Y HA 0.594 5.147 4.550 0.004 0.000 0.338 3 Y C 0.205 176.137 175.900 0.053 0.000 1.148 3 Y CA 0.217 58.299 58.100 -0.031 0.000 1.430 3 Y CB 0.762 39.062 38.460 -0.267 0.000 1.303 3 Y HN 0.393 nan 8.280 nan 0.000 0.499 4 E N 2.016 122.303 120.200 0.145 0.000 2.187 4 E HA 0.180 4.532 4.350 0.003 0.000 0.268 4 E C -1.008 175.403 176.600 -0.314 0.000 0.896 4 E CA -1.171 55.222 56.400 -0.011 0.000 0.766 4 E CB 1.174 30.855 29.700 -0.031 0.000 1.142 4 E HN 0.607 nan 8.360 nan 0.000 0.408 5 D N 1.255 121.416 120.400 -0.397 0.000 2.376 5 D HA 0.335 4.977 4.640 0.003 0.000 0.278 5 D C 1.154 177.214 176.300 -0.400 0.000 1.384 5 D CA 2.021 55.597 54.000 -0.706 0.000 1.033 5 D CB -0.491 40.189 40.800 -0.200 0.000 1.102 5 D HN 0.828 nan 8.370 nan 0.000 0.530 6 G N 1.627 110.162 108.800 -0.441 0.000 2.738 6 G HA2 -0.087 3.875 3.960 0.003 0.000 0.195 6 G HA3 -0.087 3.875 3.960 0.003 0.000 0.195 6 G C 0.946 175.757 174.900 -0.149 0.000 1.001 6 G CA 0.445 45.424 45.100 -0.203 0.000 0.759 6 G HN 0.792 nan 8.290 nan 0.000 0.494 7 K N 0.109 120.404 120.400 -0.175 0.000 2.530 7 K HA 0.508 4.830 4.320 0.003 0.000 0.218 7 K C 2.003 178.591 176.600 -0.020 0.000 1.064 7 K CA 1.534 57.781 56.287 -0.067 0.000 1.084 7 K CB -1.035 31.445 32.500 -0.033 0.000 1.392 7 K HN 0.195 nan 8.250 nan 0.000 0.465 8 Q N -0.409 119.425 119.800 0.057 0.000 2.291 8 Q HA 0.070 4.412 4.340 0.003 0.000 0.206 8 Q C 0.548 176.650 176.000 0.169 0.000 0.976 8 Q CA 1.875 57.772 55.803 0.157 0.000 0.875 8 Q CB -0.353 28.582 28.738 0.329 0.000 0.927 8 Q HN 0.801 nan 8.270 nan 0.000 0.450 9 Y N -3.962 116.333 120.300 -0.008 0.000 3.097 9 Y HA 0.732 5.285 4.550 0.004 0.000 0.291 9 Y C -0.606 175.298 175.900 0.007 0.000 1.799 9 Y CA -0.885 57.194 58.100 -0.035 0.000 1.074 9 Y CB 0.597 39.015 38.460 -0.070 0.000 1.789 9 Y HN -0.172 nan 8.280 nan 0.000 0.446 10 T N -2.007 112.656 114.554 0.182 0.000 2.749 10 T HA 0.658 5.010 4.350 0.003 0.000 0.310 10 T C -1.163 173.759 174.700 0.371 0.000 1.496 10 T CA -0.578 61.578 62.100 0.092 0.000 1.006 10 T CB 1.340 70.242 68.868 0.056 0.000 1.457 10 T HN 0.877 nan 8.240 nan 0.000 0.497 11 T N 1.235 115.956 114.554 0.279 0.000 2.949 11 T HA 0.721 5.073 4.350 0.003 0.000 0.287 11 T C -0.753 174.043 174.700 0.159 0.000 1.034 11 T CA -0.744 61.537 62.100 0.302 0.000 1.018 11 T CB 1.000 70.056 68.868 0.315 0.000 1.135 11 T HN 0.533 nan 8.240 nan 0.000 0.532 12 L N 2.264 123.547 121.223 0.099 0.000 2.309 12 L HA 0.343 4.686 4.340 0.003 0.000 0.282 12 L C 1.889 178.785 176.870 0.043 0.000 1.036 12 L CA -0.216 54.668 54.840 0.073 0.000 0.806 12 L CB 1.059 43.154 42.059 0.060 0.000 1.220 12 L HN 0.841 nan 8.230 nan 0.000 0.429 13 E N 2.367 122.593 120.200 0.042 0.000 2.150 13 E HA -0.148 4.204 4.350 0.003 0.000 0.193 13 E C -0.198 176.412 176.600 0.016 0.000 0.985 13 E CA 1.224 57.642 56.400 0.030 0.000 0.814 13 E CB 0.177 29.894 29.700 0.028 0.000 0.752 13 E HN 0.501 nan 8.360 nan 0.000 0.466 14 K N 2.585 122.993 120.400 0.012 0.000 2.624 14 K HA 0.324 4.646 4.320 0.003 0.000 0.200 14 K C -2.517 174.077 176.600 -0.010 0.000 1.036 14 K CA -1.935 54.352 56.287 0.000 0.000 1.029 14 K CB 1.687 34.187 32.500 0.001 0.000 1.317 14 K HN 0.122 nan 8.250 nan 0.000 0.555 15 P HA -0.025 nan 4.420 nan 0.000 0.263 15 P C 0.053 177.330 177.300 -0.040 0.000 1.195 15 P CA -0.193 62.877 63.100 -0.050 0.000 0.762 15 P CB 0.805 32.451 31.700 -0.091 0.000 0.799 16 V N 3.327 123.219 119.914 -0.037 0.000 2.572 16 V HA 0.265 4.388 4.120 0.003 0.000 0.291 16 V C 1.092 177.169 176.094 -0.029 0.000 1.039 16 V CA -0.157 62.126 62.300 -0.029 0.000 1.055 16 V CB 0.338 32.144 31.823 -0.028 0.000 0.969 16 V HN 0.753 nan 8.190 nan 0.000 0.482 17 A N 3.759 126.567 122.820 -0.020 0.000 2.304 17 A HA 0.694 5.016 4.320 0.003 0.000 0.301 17 A C 1.088 178.667 177.584 -0.008 0.000 1.132 17 A CA 0.096 52.123 52.037 -0.017 0.000 0.819 17 A CB 0.545 19.537 19.000 -0.013 0.000 1.094 17 A HN 2.171 nan 8.150 nan 0.000 0.492 18 G N -0.195 108.601 108.800 -0.008 0.000 2.351 18 G HA2 0.267 4.229 3.960 0.003 0.000 0.297 18 G HA3 0.267 4.229 3.960 0.003 0.000 0.297 18 G C 0.220 175.124 174.900 0.005 0.000 1.054 18 G CA 0.531 45.632 45.100 0.001 0.000 1.123 18 G HN 2.056 nan 8.290 nan 0.000 0.512 19 A N 0.448 123.263 122.820 -0.009 0.000 2.340 19 A HA 0.941 5.263 4.320 0.003 0.000 0.331 19 A C -1.662 175.903 177.584 -0.032 0.000 1.140 19 A CA -1.583 50.443 52.037 -0.019 0.000 0.801 19 A CB 1.196 20.179 19.000 -0.028 0.000 1.234 19 A HN 0.250 nan 8.150 nan 0.000 0.469 20 P HA 0.099 nan 4.420 nan 0.000 0.266 20 P C 0.535 177.805 177.300 -0.050 0.000 1.195 20 P CA 0.033 63.091 63.100 -0.069 0.000 0.768 20 P CB 0.482 32.086 31.700 -0.160 0.000 0.838 21 Q N 0.385 120.166 119.800 -0.032 0.000 2.082 21 Q HA -0.119 4.223 4.340 0.003 0.000 0.211 21 Q C 0.054 176.044 176.000 -0.018 0.000 1.002 21 Q CA 1.176 56.965 55.803 -0.023 0.000 0.868 21 Q CB -0.216 28.512 28.738 -0.017 0.000 0.931 21 Q HN 0.244 nan 8.270 nan 0.000 0.414 22 V N 1.080 120.981 119.914 -0.023 0.000 2.409 22 V HA 0.325 4.447 4.120 0.003 0.000 0.290 22 V C -0.987 175.079 176.094 -0.047 0.000 1.017 22 V CA -0.421 61.875 62.300 -0.006 0.000 0.841 22 V CB 1.722 33.551 31.823 0.009 0.000 1.003 22 V HN 0.196 nan 8.190 nan 0.000 0.426 23 L N 4.939 126.132 121.223 -0.049 0.000 2.319 23 L HA 0.655 4.997 4.340 0.003 0.000 0.281 23 L C 0.007 176.804 176.870 -0.122 0.000 1.005 23 L CA -0.311 54.398 54.840 -0.219 0.000 0.828 23 L CB 1.716 43.541 42.059 -0.390 0.000 1.227 23 L HN 0.871 nan 8.230 nan 0.000 0.415 24 E N 4.273 124.392 120.200 -0.136 0.000 2.231 24 E HA 0.393 4.745 4.350 0.003 0.000 0.277 24 E C -1.784 174.762 176.600 -0.091 0.000 0.999 24 E CA -0.500 55.919 56.400 0.032 0.000 0.827 24 E CB 1.396 31.185 29.700 0.148 0.000 1.101 24 E HN 0.423 nan 8.360 nan 0.000 0.393 25 F N 4.721 124.789 119.950 0.197 0.000 2.467 25 F HA 0.472 5.001 4.527 0.004 0.000 0.336 25 F C -0.589 175.277 175.800 0.109 0.000 1.123 25 F CA -0.597 57.491 58.000 0.148 0.000 0.964 25 F CB 1.098 40.168 39.000 0.117 0.000 1.136 25 F HN 0.498 nan 8.300 nan 0.000 0.447 26 F N 0.540 120.496 119.950 0.010 0.000 2.726 26 F HA 0.844 5.373 4.527 0.003 0.000 0.324 26 F C -1.087 174.517 175.800 -0.327 0.000 1.140 26 F CA -1.562 56.345 58.000 -0.155 0.000 0.964 26 F CB 1.716 40.606 39.000 -0.183 0.000 1.399 26 F HN 0.260 nan 8.300 nan 0.000 0.491 27 S N 0.599 116.012 115.700 -0.477 0.000 2.603 27 S HA 0.449 4.921 4.470 0.003 0.000 0.274 27 S C -0.239 174.248 174.600 -0.187 0.000 1.168 27 S CA -0.575 57.217 58.200 -0.679 0.000 0.963 27 S CB 0.401 63.375 63.200 -0.378 0.000 1.078 27 S HN 0.606 nan 8.310 nan 0.000 0.477 28 F N 2.894 122.804 119.950 -0.068 0.000 2.250 28 F HA 0.074 4.602 4.527 0.003 0.000 0.301 28 F C 1.294 177.082 175.800 -0.020 0.000 1.077 28 F CA 1.018 58.951 58.000 -0.111 0.000 1.348 28 F CB -0.357 38.365 39.000 -0.462 0.000 1.040 28 F HN 0.631 nan 8.300 nan 0.000 0.509 29 F N -1.229 118.866 119.950 0.241 0.000 2.811 29 F HA 0.093 4.622 4.527 0.004 0.000 0.301 29 F C 1.110 176.748 175.800 -0.270 0.000 1.151 29 F CA -0.606 57.394 58.000 0.000 0.000 1.412 29 F CB -0.820 38.166 39.000 -0.024 0.000 1.113 29 F HN -0.128 nan 8.300 nan 0.000 0.579 30 C N 0.720 120.043 119.300 0.039 0.000 2.291 30 C HA 0.742 5.204 4.460 0.003 0.000 0.322 30 C C 1.664 176.710 174.990 0.094 0.000 1.205 30 C CA -0.671 58.325 59.018 -0.037 0.000 1.495 30 C CB -0.530 27.168 27.740 -0.069 0.000 2.127 30 C HN 0.464 nan 8.230 nan 0.000 0.452 31 A N 2.864 125.717 122.820 0.056 0.000 2.131 31 A HA -0.055 4.267 4.320 0.003 0.000 0.220 31 A C 1.946 179.579 177.584 0.082 0.000 1.158 31 A CA 2.545 54.616 52.037 0.057 0.000 0.665 31 A CB -0.981 18.016 19.000 -0.005 0.000 0.795 31 A HN 1.501 nan 8.150 nan 0.000 0.460 32 H N -2.428 116.680 119.070 0.064 0.000 2.525 32 H HA 0.488 5.046 4.556 0.003 0.000 0.275 32 H C 2.171 177.553 175.328 0.090 0.000 0.984 32 H CA 1.247 57.336 56.048 0.068 0.000 1.264 32 H CB -0.386 nan 29.762 nan 0.000 1.432 32 H HN 0.703 nan 8.280 nan 0.000 0.549 33 A N -0.682 122.197 122.820 0.098 0.000 2.206 33 A HA 0.126 4.448 4.320 0.003 0.000 0.211 33 A C 1.999 179.635 177.584 0.086 0.000 1.158 33 A CA 1.152 53.265 52.037 0.127 0.000 0.761 33 A CB -0.729 18.388 19.000 0.196 0.000 0.801 33 A HN 0.832 nan 8.150 nan 0.000 0.473 34 Y N 0.214 120.394 120.300 -0.201 0.000 2.269 34 Y HA -0.103 4.449 4.550 0.003 0.000 0.294 34 Y C 2.298 177.925 175.900 -0.456 0.000 1.120 34 Y CA 1.557 59.237 58.100 -0.700 0.000 1.159 34 Y CB -0.019 38.155 38.460 -0.475 0.000 1.024 34 Y HN 0.296 nan 8.280 nan 0.000 0.532 35 Q N 0.033 119.785 119.800 -0.079 0.000 2.050 35 Q HA -0.235 4.107 4.340 0.003 0.000 0.202 35 Q C 2.144 178.015 176.000 -0.214 0.000 0.980 35 Q CA 1.607 57.333 55.803 -0.128 0.000 0.840 35 Q CB -1.319 27.436 28.738 0.029 0.000 0.898 35 Q HN 0.583 nan 8.270 nan 0.000 0.424 36 F N 1.474 121.283 119.950 -0.236 0.000 2.286 36 F HA -0.252 4.276 4.527 0.003 0.000 0.301 36 F C 0.860 176.486 175.800 -0.291 0.000 1.043 36 F CA 1.653 59.530 58.000 -0.205 0.000 1.380 36 F CB 0.242 39.171 39.000 -0.118 0.000 1.087 36 F HN 0.202 nan 8.300 nan 0.000 0.537 37 E N -2.188 117.786 120.200 -0.377 0.000 2.744 37 E HA 0.052 4.404 4.350 0.003 0.000 0.210 37 E C 0.783 176.919 176.600 -0.773 0.000 0.950 37 E CA 0.073 56.206 56.400 -0.447 0.000 1.282 37 E CB 0.357 29.933 29.700 -0.206 0.000 1.123 37 E HN 0.172 nan 8.360 nan 0.000 0.544 38 E N -0.293 119.330 120.200 -0.962 0.000 2.641 38 E HA 0.161 4.513 4.350 0.003 0.000 0.224 38 E C 1.020 177.152 176.600 -0.780 0.000 0.951 38 E CA 0.283 56.088 56.400 -0.992 0.000 1.102 38 E CB 1.710 30.686 29.700 -1.207 0.000 1.091 38 E HN 0.053 nan 8.360 nan 0.000 0.507 39 V N -0.490 119.012 119.914 -0.686 0.000 3.161 39 V HA 0.047 4.169 4.120 0.003 0.000 0.228 39 V C 1.314 177.281 176.094 -0.213 0.000 1.415 39 V CA 0.165 62.289 62.300 -0.293 0.000 1.285 39 V CB 0.401 32.134 31.823 -0.151 0.000 1.100 39 V HN 0.033 nan 8.190 nan 0.000 0.478 40 L N -0.512 120.529 121.223 -0.304 0.000 2.463 40 L HA 0.359 4.701 4.340 0.003 0.000 0.219 40 L C 1.233 177.972 176.870 -0.218 0.000 1.088 40 L CA 0.848 55.560 54.840 -0.214 0.000 0.849 40 L CB -0.785 41.123 42.059 -0.252 0.000 1.012 40 L HN 0.402 nan 8.230 nan 0.000 0.468 41 H N -0.636 118.276 119.070 -0.264 0.000 2.684 41 H HA -0.202 4.356 4.556 0.003 0.000 0.309 41 H C 1.588 176.738 175.328 -0.296 0.000 1.102 41 H CA 0.734 56.639 56.048 -0.238 0.000 1.147 41 H CB -0.887 28.777 29.762 -0.163 0.000 1.391 41 H HN 0.193 nan 8.280 nan 0.000 0.398 42 I N -0.460 119.853 120.570 -0.429 0.000 2.399 42 I HA -0.212 3.960 4.170 0.003 0.000 0.254 42 I C 2.258 178.158 176.117 -0.362 0.000 1.146 42 I CA 1.148 62.099 61.300 -0.582 0.000 1.412 42 I CB -0.843 36.407 38.000 -1.250 0.000 1.076 42 I HN 0.144 nan 8.210 nan 0.000 0.432 43 S N 0.529 116.078 115.700 -0.252 0.000 2.423 43 S HA -0.130 4.342 4.470 0.003 0.000 0.231 43 S C 1.474 176.046 174.600 -0.046 0.000 1.014 43 S CA 1.089 59.240 58.200 -0.082 0.000 0.965 43 S CB -0.057 63.131 63.200 -0.021 0.000 0.785 43 S HN 0.506 nan 8.310 nan 0.000 0.495 44 D N 1.272 121.644 120.400 -0.048 0.000 2.320 44 D HA 0.057 4.699 4.640 0.003 0.000 0.228 44 D C 1.576 177.844 176.300 -0.053 0.000 0.978 44 D CA 0.495 54.476 54.000 -0.033 0.000 0.905 44 D CB -0.673 40.109 40.800 -0.029 0.000 1.051 44 D HN 0.192 nan 8.370 nan 0.000 0.471 45 N N 0.940 119.596 118.700 -0.074 0.000 2.334 45 N HA -0.100 4.642 4.740 0.003 0.000 0.187 45 N C 1.800 177.271 175.510 -0.066 0.000 1.016 45 N CA 0.461 53.465 53.050 -0.077 0.000 0.879 45 N CB 0.298 38.724 38.487 -0.101 0.000 0.965 45 N HN 0.058 nan 8.380 nan 0.000 0.438 46 V N 1.356 121.228 119.914 -0.071 0.000 2.599 46 V HA -0.079 4.044 4.120 0.003 0.000 0.245 46 V C 2.675 178.765 176.094 -0.006 0.000 1.046 46 V CA 1.832 64.118 62.300 -0.023 0.000 1.065 46 V CB -0.327 31.493 31.823 -0.004 0.000 0.703 46 V HN 0.346 nan 8.190 nan 0.000 0.464 47 K N 0.554 120.946 120.400 -0.013 0.000 2.147 47 K HA -0.194 4.128 4.320 0.003 0.000 0.205 47 K C 2.034 178.630 176.600 -0.007 0.000 1.049 47 K CA 1.700 57.985 56.287 -0.003 0.000 0.936 47 K CB -0.556 31.943 32.500 -0.002 0.000 0.722 47 K HN 0.539 nan 8.250 nan 0.000 0.446 48 K N 0.254 120.644 120.400 -0.016 0.000 1.991 48 K HA -0.103 4.219 4.320 0.003 0.000 0.212 48 K C 2.024 178.619 176.600 -0.009 0.000 1.049 48 K CA 1.782 58.059 56.287 -0.016 0.000 0.932 48 K CB -0.069 32.416 32.500 -0.024 0.000 0.717 48 K HN 0.325 nan 8.250 nan 0.000 0.441 49 K N 0.912 121.309 120.400 -0.005 0.000 2.522 49 K HA 0.114 4.437 4.320 0.003 0.000 0.194 49 K C 0.112 176.714 176.600 0.004 0.000 1.026 49 K CA -0.047 56.241 56.287 0.002 0.000 1.119 49 K CB -0.007 32.498 32.500 0.008 0.000 0.856 49 K HN 0.084 nan 8.250 nan 0.000 0.513 50 L N 2.121 123.345 121.223 0.002 0.000 2.371 50 L HA 0.188 4.530 4.340 0.003 0.000 0.272 50 L C -2.086 174.783 176.870 -0.001 0.000 1.124 50 L CA -2.201 52.639 54.840 0.000 0.000 0.816 50 L CB 0.371 42.432 42.059 0.002 0.000 1.129 50 L HN -0.160 nan 8.230 nan 0.000 0.448 51 P HA 0.057 nan 4.420 nan 0.000 0.265 51 P C -0.345 176.953 177.300 -0.003 0.000 1.193 51 P CA -0.086 63.012 63.100 -0.003 0.000 0.765 51 P CB 0.390 32.086 31.700 -0.008 0.000 0.823 52 E N 2.225 122.425 120.200 -0.001 0.000 2.672 52 E HA 0.285 4.637 4.350 0.003 0.000 0.234 52 E C 1.257 177.856 176.600 -0.001 0.000 1.162 52 E CA 0.537 56.936 56.400 -0.001 0.000 0.952 52 E CB -1.706 27.994 29.700 -0.000 0.000 0.987 52 E HN 0.881 nan 8.360 nan 0.000 0.507 53 G N 0.700 109.499 108.800 -0.001 0.000 2.227 53 G HA2 -0.115 3.847 3.960 0.003 0.000 0.168 53 G HA3 -0.115 3.847 3.960 0.003 0.000 0.168 53 G C 0.300 175.199 174.900 -0.001 0.000 1.006 53 G CA -0.163 44.937 45.100 -0.000 0.000 0.684 53 G HN 1.210 nan 8.290 nan 0.000 0.489 54 V N 1.909 121.822 119.914 -0.001 0.000 2.372 54 V HA 0.626 4.748 4.120 0.003 0.000 0.261 54 V C 0.968 177.063 176.094 0.002 0.000 1.055 54 V CA 0.205 62.504 62.300 -0.002 0.000 0.930 54 V CB 0.485 32.305 31.823 -0.005 0.000 1.031 54 V HN 0.718 nan 8.190 nan 0.000 0.479 55 K N 4.832 125.233 120.400 0.002 0.000 2.402 55 K HA 0.339 4.661 4.320 0.003 0.000 0.285 55 K C 0.036 176.640 176.600 0.006 0.000 1.054 55 K CA -0.327 55.964 56.287 0.007 0.000 1.001 55 K CB 0.239 32.744 32.500 0.008 0.000 0.946 55 K HN 0.752 nan 8.250 nan 0.000 0.473 56 M N 3.552 123.162 119.600 0.017 0.000 3.561 56 M HA 0.169 4.651 4.480 0.003 0.000 0.230 56 M C -0.474 175.848 176.300 0.036 0.000 1.387 56 M CA -0.124 55.191 55.300 0.025 0.000 1.570 56 M CB -0.841 31.779 32.600 0.034 0.000 1.057 56 M HN 0.570 nan 8.290 nan 0.000 0.607 57 T N 3.275 117.829 114.554 0.000 0.000 2.928 57 T HA 0.241 4.593 4.350 0.003 0.000 0.305 57 T C -0.147 174.544 174.700 -0.016 0.000 1.035 57 T CA -0.036 62.061 62.100 -0.005 0.000 1.145 57 T CB 0.244 69.032 68.868 -0.132 0.000 0.963 57 T HN 0.490 nan 8.240 nan 0.000 0.545 58 K N 2.425 122.945 120.400 0.201 0.000 2.426 58 K HA 0.429 4.751 4.320 0.003 0.000 0.254 58 K C -1.482 175.566 176.600 0.746 0.000 0.936 58 K CA -0.916 55.567 56.287 0.327 0.000 0.801 58 K CB 1.822 34.545 32.500 0.372 0.000 1.139 58 K HN 0.429 nan 8.250 nan 0.000 0.424 59 Y N 1.142 121.567 120.300 0.208 0.000 2.429 59 Y HA 0.255 4.807 4.550 0.003 0.000 0.342 59 Y C 0.398 176.270 175.900 -0.047 0.000 1.004 59 Y CA -1.209 57.001 58.100 0.183 0.000 1.075 59 Y CB 1.242 39.675 38.460 -0.045 0.000 1.214 59 Y HN 0.539 nan 8.280 nan 0.000 0.455 60 H N 2.723 121.663 119.070 -0.215 0.000 2.472 60 H HA 0.619 5.178 4.556 0.004 0.000 0.335 60 H C -1.120 174.054 175.328 -0.258 0.000 1.136 60 H CA -0.449 55.115 56.048 -0.806 0.000 1.264 60 H CB 1.880 31.077 29.762 -0.942 0.000 1.486 60 H HN 0.545 nan 8.280 nan 0.000 0.517 61 V N 3.332 122.738 119.914 -0.847 0.000 2.735 61 V HA 0.330 4.452 4.120 0.003 0.000 0.310 61 V C -0.185 175.691 176.094 -0.364 0.000 1.061 61 V CA -1.189 60.897 62.300 -0.356 0.000 0.913 61 V CB 1.802 33.504 31.823 -0.202 0.000 1.005 61 V HN 0.776 nan 8.190 nan 0.000 0.428 62 N N 3.274 121.957 118.700 -0.029 0.000 2.497 62 N HA 0.168 4.910 4.740 0.003 0.000 0.268 62 N C 0.140 175.779 175.510 0.216 0.000 1.171 62 N CA 0.030 53.176 53.050 0.162 0.000 0.948 62 N CB 0.709 39.286 38.487 0.150 0.000 1.069 62 N HN 0.913 nan 8.380 nan 0.000 0.460 63 F N 3.642 123.706 119.950 0.190 0.000 2.000 63 F HA -0.163 4.366 4.527 0.003 0.000 0.294 63 F C 1.953 177.750 175.800 -0.006 0.000 1.312 63 F CA 0.559 58.623 58.000 0.106 0.000 1.152 63 F CB 0.082 39.167 39.000 0.141 0.000 0.959 63 F HN 0.408 nan 8.300 nan 0.000 0.500 64 M N 0.107 119.354 119.600 -0.587 0.000 2.077 64 M HA -0.002 4.480 4.480 0.003 0.000 0.261 64 M C 1.610 177.756 176.300 -0.256 0.000 1.070 64 M CA 2.008 56.918 55.300 -0.651 0.000 1.125 64 M CB -0.938 31.161 32.600 -0.835 0.000 1.339 64 M HN 0.766 nan 8.290 nan 0.000 0.409 65 G N -0.817 107.889 108.800 -0.158 0.000 2.321 65 G HA2 -0.064 3.898 3.960 0.003 0.000 0.174 65 G HA3 -0.064 3.898 3.960 0.003 0.000 0.174 65 G C 0.360 175.232 174.900 -0.048 0.000 1.008 65 G CA -0.270 44.793 45.100 -0.061 0.000 0.739 65 G HN 0.694 nan 8.290 nan 0.000 0.502 66 G N -0.104 108.646 108.800 -0.084 0.000 2.684 66 G HA2 0.397 4.359 3.960 0.003 0.000 0.255 66 G HA3 0.397 4.359 3.960 0.003 0.000 0.255 66 G C 0.704 175.620 174.900 0.027 0.000 1.219 66 G CA 0.495 45.566 45.100 -0.049 0.000 0.901 66 G HN 0.026 nan 8.290 nan 0.000 0.548 67 D N -0.536 119.890 120.400 0.043 0.000 2.178 67 D HA -0.120 4.522 4.640 0.003 0.000 0.201 67 D C 2.433 178.820 176.300 0.144 0.000 0.980 67 D CA 0.349 54.399 54.000 0.083 0.000 0.842 67 D CB 0.093 40.934 40.800 0.069 0.000 0.948 67 D HN 0.201 nan 8.370 nan 0.000 0.472 68 L N 0.835 122.155 121.223 0.162 0.000 2.017 68 L HA -0.125 4.217 4.340 0.003 0.000 0.208 68 L C 2.418 179.534 176.870 0.410 0.000 1.073 68 L CA 1.677 56.679 54.840 0.270 0.000 0.745 68 L CB -0.638 41.605 42.059 0.306 0.000 0.894 68 L HN 0.065 nan 8.230 nan 0.000 0.432 69 G N -0.517 108.561 108.800 0.464 0.000 2.418 69 G HA2 -0.320 3.642 3.960 0.003 0.000 0.217 69 G HA3 -0.320 3.642 3.960 0.003 0.000 0.217 69 G C 1.666 176.795 174.900 0.383 0.000 1.158 69 G CA 0.860 46.348 45.100 0.647 0.000 0.771 69 G HN 0.321 nan 8.290 nan 0.000 0.545 70 K N 0.227 120.774 120.400 0.245 0.000 2.147 70 K HA -0.099 4.223 4.320 0.003 0.000 0.205 70 K C 1.822 178.513 176.600 0.151 0.000 1.049 70 K CA 1.449 57.833 56.287 0.161 0.000 0.936 70 K CB -0.062 32.501 32.500 0.104 0.000 0.722 70 K HN 0.138 nan 8.250 nan 0.000 0.446 71 D N 0.787 121.321 120.400 0.224 0.000 2.123 71 D HA -0.115 4.527 4.640 0.003 0.000 0.200 71 D C 1.956 178.429 176.300 0.287 0.000 0.976 71 D CA 0.882 55.082 54.000 0.334 0.000 0.831 71 D CB -0.009 41.026 40.800 0.391 0.000 0.974 71 D HN 0.231 nan 8.370 nan 0.000 0.469 72 L N 0.731 122.071 121.223 0.195 0.000 2.201 72 L HA -0.113 4.229 4.340 0.003 0.000 0.212 72 L C 2.409 179.243 176.870 -0.060 0.000 1.105 72 L CA 0.911 55.779 54.840 0.046 0.000 0.775 72 L CB -0.332 41.659 42.059 -0.112 0.000 0.913 72 L HN 0.009 nan 8.230 nan 0.000 0.440 73 T N -1.326 113.245 114.554 0.029 0.000 2.777 73 T HA -0.259 4.093 4.350 0.003 0.000 0.266 73 T C 1.796 176.555 174.700 0.099 0.000 1.040 73 T CA 1.389 63.575 62.100 0.144 0.000 1.141 73 T CB -0.083 68.918 68.868 0.220 0.000 0.868 73 T HN 0.337 nan 8.240 nan 0.000 0.444 74 Q N 0.788 120.569 119.800 -0.031 0.000 2.079 74 Q HA -0.004 4.338 4.340 0.003 0.000 0.200 74 Q C 2.420 178.307 176.000 -0.188 0.000 0.974 74 Q CA 1.368 57.005 55.803 -0.275 0.000 0.840 74 Q CB -0.325 28.020 28.738 -0.655 0.000 0.898 74 Q HN 0.506 nan 8.270 nan 0.000 0.430 75 A N 0.585 123.466 122.820 0.102 0.000 1.972 75 A HA -0.191 4.132 4.320 0.003 0.000 0.219 75 A C 1.827 179.632 177.584 0.369 0.000 1.169 75 A CA 1.125 53.353 52.037 0.318 0.000 0.635 75 A CB -1.234 18.032 19.000 0.444 0.000 0.810 75 A HN 0.825 nan 8.150 nan 0.000 0.446 76 W N 0.473 121.867 121.300 0.157 0.000 2.418 76 W HA -0.061 4.602 4.660 0.006 0.000 0.292 76 W C 2.159 178.774 176.519 0.159 0.000 1.213 76 W CA 1.238 58.721 57.345 0.232 0.000 1.283 76 W CB -0.074 29.497 29.460 0.185 0.000 1.119 76 W HN 0.412 nan 8.180 nan 0.000 0.542 77 A N 0.224 123.079 122.820 0.058 0.000 2.019 77 A HA -0.128 4.194 4.320 0.003 0.000 0.219 77 A C 1.966 179.471 177.584 -0.131 0.000 1.164 77 A CA 1.687 53.659 52.037 -0.108 0.000 0.644 77 A CB -0.922 18.005 19.000 -0.122 0.000 0.805 77 A HN 0.143 nan 8.150 nan 0.000 0.449 78 V N -0.514 119.354 119.914 -0.077 0.000 2.453 78 V HA -0.176 3.946 4.120 0.003 0.000 0.247 78 V C 2.982 179.121 176.094 0.074 0.000 1.048 78 V CA 1.692 63.967 62.300 -0.041 0.000 1.049 78 V CB -0.826 30.946 31.823 -0.084 0.000 0.672 78 V HN 0.613 nan 8.190 nan 0.000 0.457 79 A N -0.278 122.610 122.820 0.114 0.000 1.855 79 A HA -0.205 4.117 4.320 0.003 0.000 0.215 79 A C 2.186 179.666 177.584 -0.173 0.000 1.191 79 A CA 2.001 54.069 52.037 0.051 0.000 0.613 79 A CB -0.470 18.456 19.000 -0.124 0.000 0.829 79 A HN 0.475 nan 8.150 nan 0.000 0.442 80 M N -0.347 119.038 119.600 -0.359 0.000 2.358 80 M HA -0.117 4.365 4.480 0.003 0.000 0.264 80 M C 2.322 178.554 176.300 -0.114 0.000 1.064 80 M CA 1.074 56.221 55.300 -0.255 0.000 1.093 80 M CB -0.442 32.008 32.600 -0.251 0.000 1.401 80 M HN 0.524 nan 8.290 nan 0.000 0.440 81 A N 0.767 123.535 122.820 -0.087 0.000 1.843 81 A HA 0.006 4.328 4.320 0.003 0.000 0.213 81 A C 1.855 179.436 177.584 -0.005 0.000 1.202 81 A CA 0.907 52.920 52.037 -0.040 0.000 0.607 81 A CB -0.607 18.367 19.000 -0.043 0.000 0.847 81 A HN 0.462 nan 8.150 nan 0.000 0.445 82 L N -0.022 121.219 121.223 0.030 0.000 2.645 82 L HA 0.167 4.509 4.340 0.003 0.000 0.235 82 L C 1.480 178.369 176.870 0.031 0.000 1.150 82 L CA 0.343 55.217 54.840 0.058 0.000 0.911 82 L CB -0.908 41.230 42.059 0.133 0.000 1.077 82 L HN 0.594 nan 8.230 nan 0.000 0.438 83 G N 1.223 110.019 108.800 -0.007 0.000 2.361 83 G HA2 -0.287 3.675 3.960 0.003 0.000 0.294 83 G HA3 -0.287 3.675 3.960 0.003 0.000 0.294 83 G C 0.701 175.587 174.900 -0.023 0.000 1.004 83 G CA 0.639 45.724 45.100 -0.024 0.000 0.870 83 G HN 0.411 nan 8.290 nan 0.000 0.510 84 V N -3.241 116.658 119.914 -0.024 0.000 3.342 84 V HA 0.297 4.420 4.120 0.003 0.000 0.322 84 V C 1.813 177.857 176.094 -0.083 0.000 1.370 84 V CA 0.833 63.111 62.300 -0.036 0.000 1.170 84 V CB -0.092 31.723 31.823 -0.013 0.000 1.101 84 V HN 0.495 nan 8.190 nan 0.000 0.442 85 E N 1.335 121.463 120.200 -0.119 0.000 2.068 85 E HA -0.230 4.122 4.350 0.003 0.000 0.207 85 E C 0.315 176.935 176.600 0.034 0.000 1.032 85 E CA 1.795 58.112 56.400 -0.139 0.000 0.839 85 E CB -0.232 29.378 29.700 -0.151 0.000 0.758 85 E HN 0.614 nan 8.360 nan 0.000 0.457 86 D N 0.640 121.057 120.400 0.028 0.000 2.619 86 D HA 0.131 4.773 4.640 0.003 0.000 0.224 86 D C 0.467 176.774 176.300 0.012 0.000 1.133 86 D CA 0.360 54.388 54.000 0.048 0.000 1.017 86 D CB 0.592 41.416 40.800 0.040 0.000 1.077 86 D HN 0.178 nan 8.370 nan 0.000 0.503 87 K N -0.938 119.459 120.400 -0.005 0.000 2.469 87 K HA -0.049 4.273 4.320 0.003 0.000 0.143 87 K C 1.412 177.958 176.600 -0.091 0.000 2.062 87 K CA 0.160 56.418 56.287 -0.048 0.000 1.292 87 K CB 0.501 32.955 32.500 -0.076 0.000 2.267 87 K HN 0.088 nan 8.250 nan 0.000 0.535 88 V N -1.323 118.513 119.914 -0.130 0.000 3.565 88 V HA 0.103 4.225 4.120 0.003 0.000 0.260 88 V C 1.732 177.841 176.094 0.026 0.000 1.231 88 V CA 0.962 63.135 62.300 -0.210 0.000 1.100 88 V CB 0.143 31.603 31.823 -0.605 0.000 0.807 88 V HN 0.071 nan 8.190 nan 0.000 0.454 89 T N 2.221 116.886 114.554 0.186 0.000 2.544 89 T HA -0.228 4.124 4.350 0.003 0.000 0.264 89 T C 1.972 176.861 174.700 0.314 0.000 1.096 89 T CA 2.664 64.963 62.100 0.330 0.000 1.181 89 T CB -0.511 68.547 68.868 0.317 0.000 0.864 89 T HN 0.381 nan 8.240 nan 0.000 0.415 90 V N 3.277 123.339 119.914 0.246 0.000 2.252 90 V HA -0.163 3.959 4.120 0.003 0.000 0.249 90 V C -0.118 176.104 176.094 0.213 0.000 1.056 90 V CA 2.122 64.571 62.300 0.248 0.000 1.022 90 V CB -1.927 29.985 31.823 0.148 0.000 0.641 90 V HN 0.481 nan 8.190 nan 0.000 0.445 91 P HA -0.149 nan 4.420 nan 0.000 0.217 91 P C 1.972 179.282 177.300 0.017 0.000 1.150 91 P CA 1.532 64.661 63.100 0.049 0.000 0.832 91 P CB 0.003 31.693 31.700 -0.016 0.000 0.787 92 L N -2.001 119.191 121.223 -0.051 0.000 2.017 92 L HA -0.164 4.178 4.340 0.003 0.000 0.208 92 L C 2.800 179.537 176.870 -0.221 0.000 1.073 92 L CA 1.510 56.173 54.840 -0.295 0.000 0.745 92 L CB -0.963 40.752 42.059 -0.574 0.000 0.894 92 L HN -0.147 nan 8.230 nan 0.000 0.432 93 F N 0.378 120.383 119.950 0.092 0.000 2.102 93 F HA -0.201 4.328 4.527 0.003 0.000 0.298 93 F C 2.743 178.668 175.800 0.208 0.000 1.105 93 F CA 1.266 59.452 58.000 0.310 0.000 1.239 93 F CB -0.434 38.836 39.000 0.450 0.000 0.991 93 F HN 0.070 nan 8.300 nan 0.000 0.474 94 E N -0.190 120.230 120.200 0.368 0.000 2.077 94 E HA -0.166 4.186 4.350 0.003 0.000 0.193 94 E C 2.560 179.233 176.600 0.121 0.000 0.989 94 E CA 1.239 57.769 56.400 0.216 0.000 0.800 94 E CB -0.889 28.906 29.700 0.160 0.000 0.746 94 E HN 0.457 nan 8.360 nan 0.000 0.452 95 G N 0.977 109.822 108.800 0.074 0.000 2.433 95 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 95 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 95 G C 1.823 176.743 174.900 0.033 0.000 1.186 95 G CA 0.953 46.068 45.100 0.025 0.000 0.779 95 G HN 0.169 nan 8.290 nan 0.000 0.543 96 V N 1.343 121.270 119.914 0.021 0.000 2.427 96 V HA -0.153 3.969 4.120 0.003 0.000 0.248 96 V C 2.715 178.895 176.094 0.144 0.000 1.051 96 V CA 2.387 64.728 62.300 0.069 0.000 1.048 96 V CB -0.285 31.532 31.823 -0.011 0.000 0.666 96 V HN 0.733 nan 8.190 nan 0.000 0.456 97 Q N -0.950 118.936 119.800 0.142 0.000 2.369 97 Q HA 0.130 4.472 4.340 0.003 0.000 0.254 97 Q C 1.991 178.000 176.000 0.014 0.000 0.858 97 Q CA 0.062 55.919 55.803 0.091 0.000 0.961 97 Q CB 0.171 28.957 28.738 0.080 0.000 1.119 97 Q HN 0.477 nan 8.270 nan 0.000 0.538 98 K N 1.721 122.127 120.400 0.010 0.000 2.019 98 K HA -0.044 4.278 4.320 0.003 0.000 0.209 98 K C 2.237 178.847 176.600 0.017 0.000 1.032 98 K CA 1.797 58.076 56.287 -0.013 0.000 0.947 98 K CB -0.045 32.455 32.500 -0.000 0.000 0.757 98 K HN 0.217 nan 8.250 nan 0.000 0.444 99 T N -0.458 114.116 114.554 0.034 0.000 2.962 99 T HA -0.100 4.253 4.350 0.003 0.000 0.270 99 T C 0.223 174.943 174.700 0.035 0.000 1.088 99 T CA 0.779 62.898 62.100 0.031 0.000 1.127 99 T CB -0.325 68.562 68.868 0.031 0.000 0.883 99 T HN 0.457 nan 8.240 nan 0.000 0.493 100 Q N 1.063 120.891 119.800 0.046 0.000 2.439 100 Q HA -0.180 4.162 4.340 0.003 0.000 0.325 100 Q C 0.610 176.640 176.000 0.050 0.000 1.372 100 Q CA 0.921 56.759 55.803 0.060 0.000 0.909 100 Q CB -2.808 25.965 28.738 0.060 0.000 1.167 100 Q HN 0.901 nan 8.270 nan 0.000 0.418 101 T N -3.713 110.865 114.554 0.040 0.000 3.022 101 T HA 0.319 4.671 4.350 0.003 0.000 0.250 101 T C 0.784 175.502 174.700 0.030 0.000 1.060 101 T CA -0.178 61.940 62.100 0.030 0.000 1.013 101 T CB 0.322 69.201 68.868 0.018 0.000 0.982 101 T HN 0.377 nan 8.240 nan 0.000 0.508 102 I N 2.579 123.172 120.570 0.037 0.000 2.308 102 I HA 0.370 4.543 4.170 0.003 0.000 0.293 102 I C 0.973 177.137 176.117 0.080 0.000 1.078 102 I CA -0.446 60.877 61.300 0.038 0.000 1.292 102 I CB 0.652 38.656 38.000 0.007 0.000 1.423 102 I HN 0.097 nan 8.210 nan 0.000 0.493 103 R N 3.512 124.052 120.500 0.066 0.000 2.531 103 R HA 0.207 4.549 4.340 0.003 0.000 0.316 103 R C -0.139 176.202 176.300 0.068 0.000 0.955 103 R CA -0.082 56.065 56.100 0.079 0.000 1.120 103 R CB 0.754 31.088 30.300 0.056 0.000 1.361 103 R HN 0.701 nan 8.270 nan 0.000 0.534 104 S N -1.800 113.933 115.700 0.054 0.000 2.615 104 S HA 0.514 4.986 4.470 0.003 0.000 0.269 104 S C 0.439 175.051 174.600 0.020 0.000 1.161 104 S CA -0.421 57.802 58.200 0.038 0.000 0.817 104 S CB 1.577 64.783 63.200 0.010 0.000 1.131 104 S HN -0.026 nan 8.310 nan 0.000 0.467 105 A N 1.179 123.997 122.820 -0.004 0.000 2.067 105 A HA 0.064 4.386 4.320 0.003 0.000 0.219 105 A C 2.218 179.708 177.584 -0.156 0.000 1.158 105 A CA 1.913 53.904 52.037 -0.077 0.000 0.661 105 A CB -1.329 17.593 19.000 -0.130 0.000 0.801 105 A HN 1.473 nan 8.150 nan 0.000 0.452 106 S N 0.183 115.818 115.700 -0.109 0.000 2.377 106 S HA -0.134 4.338 4.470 0.003 0.000 0.223 106 S C 1.368 175.915 174.600 -0.088 0.000 1.030 106 S CA 1.140 59.274 58.200 -0.110 0.000 0.970 106 S CB -0.429 62.725 63.200 -0.077 0.000 0.830 106 S HN 0.477 nan 8.310 nan 0.000 0.473 107 D N 1.955 122.324 120.400 -0.051 0.000 2.144 107 D HA 0.012 4.654 4.640 0.003 0.000 0.199 107 D C 1.915 178.191 176.300 -0.040 0.000 0.984 107 D CA 1.036 55.015 54.000 -0.036 0.000 0.834 107 D CB -0.401 40.393 40.800 -0.009 0.000 0.955 107 D HN 0.469 nan 8.370 nan 0.000 0.465 108 I N 0.583 121.133 120.570 -0.035 0.000 2.179 108 I HA -0.241 3.931 4.170 0.003 0.000 0.242 108 I C 2.649 178.723 176.117 -0.070 0.000 1.088 108 I CA 0.820 62.123 61.300 0.006 0.000 1.357 108 I CB -0.165 37.868 38.000 0.055 0.000 1.051 108 I HN -0.089 nan 8.210 nan 0.000 0.409 109 R N 1.084 121.449 120.500 -0.225 0.000 2.080 109 R HA -0.226 4.116 4.340 0.003 0.000 0.236 109 R C 1.956 178.070 176.300 -0.311 0.000 1.137 109 R CA 2.259 58.050 56.100 -0.514 0.000 0.943 109 R CB -0.232 29.903 30.300 -0.275 0.000 0.846 109 R HN 0.279 nan 8.270 nan 0.000 0.431 110 D N -0.129 120.179 120.400 -0.152 0.000 2.106 110 D HA -0.169 4.473 4.640 0.003 0.000 0.191 110 D C 1.974 178.236 176.300 -0.062 0.000 0.997 110 D CA 1.623 55.568 54.000 -0.091 0.000 0.834 110 D CB -0.469 40.296 40.800 -0.059 0.000 0.956 110 D HN 0.099 nan 8.370 nan 0.000 0.448 111 V N 0.582 120.475 119.914 -0.035 0.000 2.370 111 V HA -0.272 3.851 4.120 0.003 0.000 0.252 111 V C 2.216 178.275 176.094 -0.059 0.000 1.068 111 V CA 1.404 63.684 62.300 -0.034 0.000 1.061 111 V CB -0.583 31.226 31.823 -0.023 0.000 0.656 111 V HN 0.102 nan 8.190 nan 0.000 0.455 112 F N -0.631 119.180 119.950 -0.232 0.000 2.293 112 F HA -0.057 4.471 4.527 0.002 0.000 0.300 112 F C 2.030 177.721 175.800 -0.182 0.000 1.086 112 F CA 1.288 59.144 58.000 -0.240 0.000 1.375 112 F CB -0.292 38.409 39.000 -0.499 0.000 1.045 112 F HN 0.113 nan 8.300 nan 0.000 0.516 113 I N -0.512 120.042 120.570 -0.025 0.000 2.277 113 I HA -0.233 3.939 4.170 0.003 0.000 0.243 113 I C 1.543 177.643 176.117 -0.029 0.000 1.094 113 I CA 1.057 62.342 61.300 -0.026 0.000 1.393 113 I CB -0.565 37.409 38.000 -0.043 0.000 1.078 113 I HN 0.054 nan 8.210 nan 0.000 0.417 114 N N 1.264 119.940 118.700 -0.039 0.000 2.609 114 N HA -0.038 4.704 4.740 0.003 0.000 0.190 114 N C 1.226 176.709 175.510 -0.045 0.000 1.157 114 N CA 0.602 53.631 53.050 -0.035 0.000 0.918 114 N CB 0.102 38.569 38.487 -0.033 0.000 0.978 114 N HN 0.333 nan 8.380 nan 0.000 0.448 115 A N -0.067 122.715 122.820 -0.064 0.000 2.431 115 A HA 0.456 4.778 4.320 0.003 0.000 0.239 115 A C 1.422 178.977 177.584 -0.049 0.000 1.230 115 A CA 0.390 52.379 52.037 -0.080 0.000 0.928 115 A CB 0.380 19.280 19.000 -0.166 0.000 1.006 115 A HN 0.242 nan 8.150 nan 0.000 0.520 116 G N -0.871 107.915 108.800 -0.024 0.000 2.148 116 G HA2 -0.139 3.823 3.960 0.003 0.000 0.203 116 G HA3 -0.139 3.823 3.960 0.003 0.000 0.203 116 G C -0.271 174.643 174.900 0.023 0.000 0.993 116 G CA 0.027 45.126 45.100 -0.002 0.000 0.661 116 G HN 0.302 nan 8.290 nan 0.000 0.518 117 I N 1.503 122.098 120.570 0.041 0.000 2.321 117 I HA 0.348 4.520 4.170 0.003 0.000 0.291 117 I C 0.733 176.900 176.117 0.084 0.000 0.998 117 I CA -0.752 60.608 61.300 0.100 0.000 1.227 117 I CB 1.482 39.614 38.000 0.219 0.000 1.368 117 I HN 0.003 nan 8.210 nan 0.000 0.466 118 K N 4.233 124.683 120.400 0.083 0.000 2.472 118 K HA 0.062 4.384 4.320 0.003 0.000 0.280 118 K C 1.367 178.021 176.600 0.091 0.000 1.028 118 K CA 0.238 56.566 56.287 0.068 0.000 1.045 118 K CB 0.514 33.051 32.500 0.061 0.000 0.902 118 K HN 0.929 nan 8.250 nan 0.000 0.478 119 G N 2.742 111.577 108.800 0.058 0.000 2.537 119 G HA2 -0.332 3.630 3.960 0.003 0.000 0.220 119 G HA3 -0.332 3.630 3.960 0.003 0.000 0.220 119 G C 1.327 176.293 174.900 0.111 0.000 1.111 119 G CA 1.345 46.486 45.100 0.069 0.000 0.748 119 G HN 0.782 nan 8.290 nan 0.000 0.564 120 E N 0.491 120.744 120.200 0.089 0.000 2.102 120 E HA 0.093 4.445 4.350 0.003 0.000 0.190 120 E C 2.023 178.676 176.600 0.087 0.000 0.971 120 E CA 1.052 57.496 56.400 0.073 0.000 0.821 120 E CB -0.601 29.128 29.700 0.048 0.000 0.777 120 E HN 0.642 nan 8.360 nan 0.000 0.460 121 E N -1.477 118.786 120.200 0.105 0.000 2.347 121 E HA -0.089 4.263 4.350 0.003 0.000 0.196 121 E C 1.748 178.431 176.600 0.139 0.000 1.008 121 E CA 0.695 57.157 56.400 0.103 0.000 0.852 121 E CB -0.244 29.516 29.700 0.100 0.000 0.783 121 E HN 0.634 nan 8.360 nan 0.000 0.505 122 Y N 1.686 122.006 120.300 0.033 0.000 2.130 122 Y HA -0.160 4.391 4.550 0.002 0.000 0.287 122 Y C 1.642 177.562 175.900 0.033 0.000 1.124 122 Y CA 2.059 60.166 58.100 0.012 0.000 1.118 122 Y CB -0.216 38.225 38.460 -0.033 0.000 0.994 122 Y HN 0.053 nan 8.280 nan 0.000 0.497 123 D N 0.512 120.899 120.400 -0.021 0.000 2.149 123 D HA -0.209 4.433 4.640 0.003 0.000 0.198 123 D C 2.297 178.578 176.300 -0.031 0.000 0.990 123 D CA 1.493 55.438 54.000 -0.090 0.000 0.839 123 D CB -0.740 40.048 40.800 -0.019 0.000 0.948 123 D HN 0.493 nan 8.370 nan 0.000 0.460 124 A N 1.196 124.016 122.820 -0.001 0.000 1.892 124 A HA -0.125 4.197 4.320 0.003 0.000 0.218 124 A C 2.342 179.916 177.584 -0.017 0.000 1.188 124 A CA 2.624 54.666 52.037 0.008 0.000 0.631 124 A CB -0.707 18.310 19.000 0.028 0.000 0.822 124 A HN 0.280 nan 8.150 nan 0.000 0.447 125 A N -1.822 120.974 122.820 -0.041 0.000 1.898 125 A HA -0.077 4.245 4.320 0.003 0.000 0.214 125 A C 2.068 179.563 177.584 -0.148 0.000 1.183 125 A CA 1.112 53.105 52.037 -0.075 0.000 0.622 125 A CB -0.860 18.110 19.000 -0.050 0.000 0.824 125 A HN 0.840 nan 8.150 nan 0.000 0.444 126 W N 1.490 122.528 121.300 -0.436 0.000 2.325 126 W HA -0.148 4.513 4.660 0.002 0.000 0.299 126 W C 0.293 176.630 176.519 -0.303 0.000 1.215 126 W CA 1.853 58.913 57.345 -0.475 0.000 1.244 126 W CB -0.209 28.834 29.460 -0.696 0.000 1.140 126 W HN 0.351 nan 8.180 nan 0.000 0.523 127 N N 0.941 119.602 118.700 -0.064 0.000 2.251 127 N HA -0.028 4.714 4.740 0.003 0.000 0.217 127 N C 0.044 175.418 175.510 -0.227 0.000 1.124 127 N CA 0.527 53.496 53.050 -0.135 0.000 0.843 127 N CB 0.335 38.810 38.487 -0.019 0.000 1.024 127 N HN -0.042 nan 8.380 nan 0.000 0.501 128 S N -0.719 114.855 115.700 -0.210 0.000 2.632 128 S HA 0.360 4.832 4.470 0.003 0.000 0.271 128 S C 0.879 175.343 174.600 -0.226 0.000 1.260 128 S CA -0.598 57.517 58.200 -0.142 0.000 1.010 128 S CB 0.574 63.749 63.200 -0.042 0.000 0.965 128 S HN 0.005 nan 8.310 nan 0.000 0.534 129 F N 0.525 120.430 119.950 -0.075 0.000 2.558 129 F HA 0.062 4.590 4.527 0.002 0.000 0.298 129 F C 2.219 177.973 175.800 -0.077 0.000 1.119 129 F CA 0.207 58.163 58.000 -0.073 0.000 1.451 129 F CB -0.576 38.394 39.000 -0.051 0.000 1.091 129 F HN 0.383 nan 8.300 nan 0.000 0.563 130 V N -0.791 119.172 119.914 0.081 0.000 2.244 130 V HA -0.248 3.874 4.120 0.003 0.000 0.244 130 V C 2.328 178.391 176.094 -0.052 0.000 1.042 130 V CA 1.584 63.894 62.300 0.017 0.000 1.006 130 V CB -0.826 30.999 31.823 0.004 0.000 0.641 130 V HN 0.122 nan 8.190 nan 0.000 0.446 131 V N 0.410 120.258 119.914 -0.109 0.000 2.324 131 V HA -0.314 3.808 4.120 0.003 0.000 0.250 131 V C 2.982 178.956 176.094 -0.200 0.000 1.060 131 V CA 2.727 64.917 62.300 -0.182 0.000 1.042 131 V CB -1.214 30.443 31.823 -0.277 0.000 0.650 131 V HN 0.713 nan 8.190 nan 0.000 0.450 132 K N -0.876 119.402 120.400 -0.204 0.000 2.103 132 K HA -0.235 4.087 4.320 0.003 0.000 0.207 132 K C 2.371 178.905 176.600 -0.110 0.000 1.048 132 K CA 2.083 58.255 56.287 -0.191 0.000 0.930 132 K CB -1.119 31.253 32.500 -0.213 0.000 0.716 132 K HN 0.472 nan 8.250 nan 0.000 0.444 133 S N -0.390 115.272 115.700 -0.063 0.000 2.414 133 S HA 0.003 4.475 4.470 0.003 0.000 0.227 133 S C 1.932 176.491 174.600 -0.069 0.000 1.022 133 S CA 0.778 58.956 58.200 -0.037 0.000 0.958 133 S CB -0.179 63.021 63.200 0.000 0.000 0.797 133 S HN 0.373 nan 8.310 nan 0.000 0.493 134 L N 1.430 122.596 121.223 -0.095 0.000 2.141 134 L HA 0.080 4.422 4.340 0.003 0.000 0.209 134 L C 2.297 179.069 176.870 -0.165 0.000 1.094 134 L CA 1.240 56.001 54.840 -0.132 0.000 0.763 134 L CB -0.949 41.035 42.059 -0.126 0.000 0.908 134 L HN 0.170 nan 8.230 nan 0.000 0.437 135 V N -0.538 119.290 119.914 -0.144 0.000 2.270 135 V HA -0.264 3.858 4.120 0.003 0.000 0.245 135 V C 2.709 178.742 176.094 -0.102 0.000 1.043 135 V CA 1.492 63.717 62.300 -0.126 0.000 1.014 135 V CB -1.066 30.668 31.823 -0.148 0.000 0.645 135 V HN 0.495 nan 8.190 nan 0.000 0.447 136 A N -0.580 122.188 122.820 -0.087 0.000 1.927 136 A HA -0.371 3.951 4.320 0.003 0.000 0.220 136 A C 2.133 179.691 177.584 -0.043 0.000 1.185 136 A CA 2.519 54.523 52.037 -0.054 0.000 0.639 136 A CB -0.579 18.397 19.000 -0.039 0.000 0.820 136 A HN 0.696 nan 8.150 nan 0.000 0.451 137 Q N -0.992 118.766 119.800 -0.070 0.000 2.079 137 Q HA -0.202 4.140 4.340 0.003 0.000 0.200 137 Q C 2.330 178.300 176.000 -0.050 0.000 0.974 137 Q CA 1.511 57.289 55.803 -0.042 0.000 0.840 137 Q CB -0.240 28.465 28.738 -0.056 0.000 0.898 137 Q HN 0.790 nan 8.270 nan 0.000 0.430 138 Q N 0.792 120.442 119.800 -0.249 0.000 2.112 138 Q HA -0.225 4.117 4.340 0.003 0.000 0.206 138 Q C 1.814 177.891 176.000 0.128 0.000 0.987 138 Q CA 1.512 57.207 55.803 -0.180 0.000 0.858 138 Q CB -0.032 28.585 28.738 -0.201 0.000 0.905 138 Q HN 0.448 nan 8.270 nan 0.000 0.420 139 E N 0.214 120.441 120.200 0.046 0.000 2.107 139 E HA -0.117 4.235 4.350 0.003 0.000 0.191 139 E C 1.962 178.591 176.600 0.048 0.000 0.982 139 E CA 0.417 56.843 56.400 0.043 0.000 0.809 139 E CB 0.114 29.819 29.700 0.009 0.000 0.756 139 E HN 0.073 nan 8.360 nan 0.000 0.459 140 K N 0.979 121.412 120.400 0.056 0.000 2.002 140 K HA -0.100 4.222 4.320 0.003 0.000 0.209 140 K C 2.097 178.746 176.600 0.081 0.000 1.048 140 K CA 1.300 57.618 56.287 0.053 0.000 0.930 140 K CB -0.239 32.292 32.500 0.051 0.000 0.714 140 K HN 0.096 nan 8.250 nan 0.000 0.438 141 A N 0.966 123.895 122.820 0.183 0.000 1.902 141 A HA -0.099 4.223 4.320 0.003 0.000 0.217 141 A C 2.342 180.025 177.584 0.165 0.000 1.181 141 A CA 2.154 54.341 52.037 0.249 0.000 0.623 141 A CB -0.660 18.614 19.000 0.456 0.000 0.818 141 A HN 0.406 nan 8.150 nan 0.000 0.443 142 A N -0.312 122.563 122.820 0.091 0.000 1.972 142 A HA 0.184 4.506 4.320 0.003 0.000 0.219 142 A C 2.423 179.853 177.584 -0.257 0.000 1.169 142 A CA 1.945 53.733 52.037 -0.415 0.000 0.635 142 A CB -0.803 17.967 19.000 -0.383 0.000 0.810 142 A HN 1.003 nan 8.150 nan 0.000 0.446 143 A N -0.072 122.685 122.820 -0.106 0.000 1.929 143 A HA -0.105 4.217 4.320 0.003 0.000 0.216 143 A C 1.631 179.171 177.584 -0.074 0.000 1.176 143 A CA 1.603 53.593 52.037 -0.078 0.000 0.628 143 A CB -0.377 18.602 19.000 -0.036 0.000 0.816 143 A HN 0.427 nan 8.150 nan 0.000 0.444 144 D N -0.337 120.028 120.400 -0.059 0.000 2.347 144 D HA -0.041 4.601 4.640 0.003 0.000 0.215 144 D C 1.703 177.951 176.300 -0.087 0.000 0.976 144 D CA 1.494 55.463 54.000 -0.052 0.000 0.884 144 D CB 0.116 40.902 40.800 -0.023 0.000 0.915 144 D HN 0.479 nan 8.370 nan 0.000 0.526 145 V N -2.695 117.118 119.914 -0.169 0.000 3.578 145 V HA 0.164 4.286 4.120 0.003 0.000 0.290 145 V C 0.328 176.340 176.094 -0.137 0.000 1.376 145 V CA -0.301 61.866 62.300 -0.221 0.000 1.083 145 V CB -0.479 30.961 31.823 -0.639 0.000 0.911 145 V HN -0.024 nan 8.190 nan 0.000 0.433 146 Q N 0.330 120.054 119.800 -0.128 0.000 2.439 146 Q HA -0.216 4.126 4.340 0.003 0.000 0.325 146 Q C -0.016 175.930 176.000 -0.089 0.000 1.372 146 Q CA 0.592 56.344 55.803 -0.085 0.000 0.909 146 Q CB -1.502 27.218 28.738 -0.031 0.000 1.167 146 Q HN 0.669 nan 8.270 nan 0.000 0.418 147 L N 0.774 121.877 121.223 -0.200 0.000 2.615 147 L HA -0.094 4.248 4.340 0.003 0.000 0.284 147 L C 0.522 177.340 176.870 -0.087 0.000 1.237 147 L CA 1.620 56.343 54.840 -0.195 0.000 0.905 147 L CB 0.340 42.118 42.059 -0.469 0.000 1.149 147 L HN 0.213 nan 8.230 nan 0.000 0.499 148 R N 3.815 124.309 120.500 -0.009 0.000 2.782 148 R HA 0.599 4.941 4.340 0.003 0.000 0.293 148 R C -0.383 175.924 176.300 0.013 0.000 1.333 148 R CA 0.012 56.113 56.100 0.002 0.000 1.479 148 R CB 0.873 31.186 30.300 0.022 0.000 1.306 148 R HN 0.926 nan 8.270 nan 0.000 0.654 149 G N -0.081 108.715 108.800 -0.006 0.000 2.402 149 G HA2 0.122 4.084 3.960 0.003 0.000 0.666 149 G HA3 0.122 4.084 3.960 0.003 0.000 0.666 149 G C -1.142 173.758 174.900 -0.001 0.000 1.402 149 G CA -0.606 44.495 45.100 0.002 0.000 0.920 149 G HN 0.319 nan 8.290 nan 0.000 0.651 150 V N -1.358 118.546 119.914 -0.017 0.000 3.007 150 V HA 0.978 5.100 4.120 0.003 0.000 0.311 150 V C -2.126 173.928 176.094 -0.067 0.000 1.120 150 V CA -1.834 60.448 62.300 -0.031 0.000 0.980 150 V CB 1.993 33.791 31.823 -0.041 0.000 1.033 150 V HN 0.985 nan 8.190 nan 0.000 0.429 151 P HA 0.735 nan 4.420 nan 0.000 0.277 151 P C -0.703 176.451 177.300 -0.244 0.000 1.240 151 P CA -0.131 62.803 63.100 -0.277 0.000 0.798 151 P CB 1.794 33.056 31.700 -0.730 0.000 0.979 152 A N 1.998 124.791 122.820 -0.044 0.000 2.572 152 A HA 0.733 5.055 4.320 0.003 0.000 0.295 152 A C -1.145 176.578 177.584 0.231 0.000 1.072 152 A CA -0.753 51.334 52.037 0.085 0.000 0.691 152 A CB 1.816 20.958 19.000 0.237 0.000 1.291 152 A HN 0.609 nan 8.150 nan 0.000 0.404 153 M N 1.199 120.849 119.600 0.082 0.000 2.464 153 M HA 0.811 5.293 4.480 0.003 0.000 0.308 153 M C -2.107 174.106 176.300 -0.145 0.000 1.127 153 M CA -0.401 55.004 55.300 0.176 0.000 0.913 153 M CB 1.503 34.278 32.600 0.292 0.000 1.689 153 M HN 0.631 nan 8.290 nan 0.000 0.445 154 F N 2.295 122.315 119.950 0.117 0.000 2.577 154 F HA 0.769 5.298 4.527 0.003 0.000 0.318 154 F C -0.699 175.118 175.800 0.028 0.000 1.065 154 F CA -0.883 57.170 58.000 0.088 0.000 0.929 154 F CB 2.034 41.103 39.000 0.114 0.000 1.237 154 F HN 0.176 nan 8.300 nan 0.000 0.468 155 V N 2.071 122.089 119.914 0.175 0.000 2.604 155 V HA 0.308 4.430 4.120 0.003 0.000 0.305 155 V C -0.087 176.026 176.094 0.031 0.000 1.043 155 V CA -1.207 61.145 62.300 0.085 0.000 0.888 155 V CB 1.727 33.585 31.823 0.058 0.000 0.995 155 V HN 0.842 nan 8.190 nan 0.000 0.429 156 N N 3.317 122.015 118.700 -0.003 0.000 2.661 156 N HA -0.251 4.491 4.740 0.003 0.000 0.249 156 N C 1.244 176.706 175.510 -0.080 0.000 1.142 156 N CA 1.489 54.510 53.050 -0.049 0.000 0.727 156 N CB -0.884 37.564 38.487 -0.066 0.000 1.099 156 N HN 1.577 nan 8.380 nan 0.000 0.558 157 G N -0.807 107.972 108.800 -0.034 0.000 2.168 157 G HA2 -0.389 3.573 3.960 0.003 0.000 0.257 157 G HA3 -0.389 3.573 3.960 0.003 0.000 0.257 157 G C 0.857 175.704 174.900 -0.088 0.000 0.997 157 G CA 1.351 46.432 45.100 -0.031 0.000 0.708 157 G HN 0.596 nan 8.290 nan 0.000 0.520 158 K N -1.936 118.327 120.400 -0.228 0.000 2.511 158 K HA 0.297 4.619 4.320 0.003 0.000 0.206 158 K C -0.042 176.250 176.600 -0.512 0.000 1.333 158 K CA 0.166 56.171 56.287 -0.470 0.000 0.957 158 K CB 0.811 32.804 32.500 -0.845 0.000 1.172 158 K HN 0.327 nan 8.250 nan 0.000 0.547 159 Y N 1.517 121.848 120.300 0.050 0.000 2.429 159 Y HA 0.391 4.943 4.550 0.003 0.000 0.342 159 Y C -0.446 175.463 175.900 0.014 0.000 1.004 159 Y CA -1.299 56.812 58.100 0.020 0.000 1.075 159 Y CB 1.537 39.864 38.460 -0.221 0.000 1.214 159 Y HN -0.140 nan 8.280 nan 0.000 0.455 160 Q N 3.706 123.594 119.800 0.145 0.000 2.381 160 Q HA 0.360 4.702 4.340 0.003 0.000 0.263 160 Q C -1.252 174.677 176.000 -0.118 0.000 1.030 160 Q CA -0.755 54.914 55.803 -0.224 0.000 0.772 160 Q CB 0.835 29.394 28.738 -0.299 0.000 1.232 160 Q HN 0.635 nan 8.270 nan 0.000 0.476 161 L N 3.358 124.472 121.223 -0.181 0.000 2.543 161 L HA -0.023 4.319 4.340 0.003 0.000 0.285 161 L C 0.223 177.041 176.870 -0.087 0.000 1.236 161 L CA 1.014 55.760 54.840 -0.157 0.000 0.871 161 L CB -0.131 41.744 42.059 -0.307 0.000 1.121 161 L HN 0.737 nan 8.230 nan 0.000 0.501 162 N N 3.933 122.618 118.700 -0.026 0.000 2.664 162 N HA 0.324 5.066 4.740 0.003 0.000 0.257 162 N C -2.053 173.521 175.510 0.107 0.000 1.108 162 N CA -1.696 51.378 53.050 0.041 0.000 0.822 162 N CB 1.522 40.029 38.487 0.034 0.000 1.199 162 N HN 0.106 nan 8.380 nan 0.000 0.529 163 P HA -0.171 nan 4.420 nan 0.000 0.214 163 P C 0.485 177.996 177.300 0.351 0.000 1.163 163 P CA 1.432 64.813 63.100 0.468 0.000 0.889 163 P CB 0.235 32.299 31.700 0.607 0.000 0.790 164 Q N -1.124 118.797 119.800 0.201 0.000 2.452 164 Q HA 0.093 4.435 4.340 0.003 0.000 0.214 164 Q C 1.392 177.449 176.000 0.095 0.000 0.966 164 Q CA 0.573 56.445 55.803 0.115 0.000 0.964 164 Q CB -0.672 28.108 28.738 0.070 0.000 0.992 164 Q HN 0.264 nan 8.270 nan 0.000 0.517 165 G N -0.807 108.063 108.800 0.117 0.000 3.377 165 G HA2 0.295 4.257 3.960 0.003 0.000 0.257 165 G HA3 0.295 4.257 3.960 0.003 0.000 0.257 165 G C 0.070 175.031 174.900 0.101 0.000 1.038 165 G CA -0.234 44.913 45.100 0.079 0.000 0.809 165 G HN 0.092 nan 8.290 nan 0.000 0.526 166 M N -0.030 119.670 119.600 0.167 0.000 2.762 166 M HA 0.346 4.828 4.480 0.003 0.000 0.306 166 M C -0.880 175.538 176.300 0.198 0.000 1.223 166 M CA -0.950 54.468 55.300 0.196 0.000 0.896 166 M CB 1.675 34.446 32.600 0.286 0.000 1.684 166 M HN -0.157 nan 8.290 nan 0.000 0.491 167 D N 1.780 122.288 120.400 0.179 0.000 2.349 167 D HA 0.033 4.675 4.640 0.003 0.000 0.266 167 D C -0.197 176.222 176.300 0.199 0.000 1.293 167 D CA 0.380 54.465 54.000 0.142 0.000 0.926 167 D CB 0.554 41.414 40.800 0.100 0.000 1.090 167 D HN 0.635 nan 8.370 nan 0.000 0.502 168 T N -0.000 114.613 114.554 0.099 0.000 3.268 168 T HA 0.152 4.504 4.350 0.003 0.000 0.258 168 T C 0.834 175.527 174.700 -0.012 0.000 0.966 168 T CA -0.649 61.452 62.100 0.001 0.000 0.952 168 T CB -0.368 68.412 68.868 -0.147 0.000 1.132 168 T HN 0.196 nan 8.240 nan 0.000 0.536 169 S N 0.504 116.221 115.700 0.028 0.000 2.574 169 S HA 0.315 4.787 4.470 0.003 0.000 0.242 169 S C 0.128 174.742 174.600 0.023 0.000 0.982 169 S CA -0.738 57.471 58.200 0.014 0.000 0.977 169 S CB -0.433 62.778 63.200 0.017 0.000 0.814 169 S HN 0.717 nan 8.310 nan 0.000 0.464 170 N N 0.025 118.749 118.700 0.039 0.000 4.937 170 N HA 0.007 4.749 4.740 0.003 0.000 0.165 170 N C 0.119 175.688 175.510 0.098 0.000 1.017 170 N CA -0.383 52.697 53.050 0.050 0.000 1.167 170 N CB 0.507 39.023 38.487 0.048 0.000 1.558 170 N HN -0.106 nan 8.380 nan 0.000 0.908 171 M N 2.034 121.686 119.600 0.085 0.000 2.106 171 M HA -0.119 4.363 4.480 0.003 0.000 0.259 171 M C 0.867 177.262 176.300 0.158 0.000 1.068 171 M CA 1.976 57.362 55.300 0.143 0.000 1.100 171 M CB -1.268 31.384 32.600 0.088 0.000 1.351 171 M HN 0.587 nan 8.290 nan 0.000 0.404 172 D N -0.600 119.853 120.400 0.090 0.000 2.144 172 D HA -0.103 4.539 4.640 0.003 0.000 0.200 172 D C 2.102 178.440 176.300 0.065 0.000 0.978 172 D CA 0.919 54.954 54.000 0.058 0.000 0.833 172 D CB -0.011 40.808 40.800 0.033 0.000 0.961 172 D HN 0.112 nan 8.370 nan 0.000 0.470 173 V N 0.774 120.741 119.914 0.089 0.000 2.261 173 V HA -0.256 3.866 4.120 0.003 0.000 0.246 173 V C 1.980 178.151 176.094 0.128 0.000 1.047 173 V CA 1.424 63.777 62.300 0.088 0.000 1.015 173 V CB -0.613 31.265 31.823 0.092 0.000 0.642 173 V HN 0.175 nan 8.190 nan 0.000 0.446 174 F N 1.234 121.206 119.950 0.036 0.000 2.046 174 F HA -0.209 4.320 4.527 0.004 0.000 0.297 174 F C 2.242 178.093 175.800 0.085 0.000 1.123 174 F CA 2.160 60.197 58.000 0.062 0.000 1.199 174 F CB -0.688 38.339 39.000 0.045 0.000 0.972 174 F HN -0.020 nan 8.300 nan 0.000 0.474 175 V N 0.177 119.943 119.914 -0.248 0.000 2.626 175 V HA -0.269 3.853 4.120 0.003 0.000 0.252 175 V C 2.281 178.271 176.094 -0.173 0.000 1.067 175 V CA 1.920 64.005 62.300 -0.359 0.000 1.081 175 V CB -0.868 30.847 31.823 -0.180 0.000 0.686 175 V HN 0.390 nan 8.190 nan 0.000 0.468 176 Q N -0.032 119.724 119.800 -0.074 0.000 2.049 176 Q HA -0.170 4.172 4.340 0.003 0.000 0.198 176 Q C 2.325 178.326 176.000 0.000 0.000 0.971 176 Q CA 1.758 57.546 55.803 -0.024 0.000 0.833 176 Q CB -0.270 28.467 28.738 -0.002 0.000 0.896 176 Q HN 0.628 nan 8.270 nan 0.000 0.434 177 Q N -1.254 118.547 119.800 0.002 0.000 2.030 177 Q HA -0.221 4.121 4.340 0.003 0.000 0.204 177 Q C 1.874 177.907 176.000 0.055 0.000 0.986 177 Q CA 1.723 57.551 55.803 0.042 0.000 0.843 177 Q CB -0.324 28.445 28.738 0.052 0.000 0.904 177 Q HN 0.465 nan 8.270 nan 0.000 0.420 178 Y N 0.572 120.758 120.300 -0.190 0.000 2.151 178 Y HA -0.309 4.243 4.550 0.003 0.000 0.284 178 Y C 2.100 177.927 175.900 -0.121 0.000 1.166 178 Y CA 1.567 59.542 58.100 -0.209 0.000 1.163 178 Y CB -0.485 37.682 38.460 -0.489 0.000 0.974 178 Y HN 0.152 nan 8.280 nan 0.000 0.511 179 A N -0.286 122.622 122.820 0.146 0.000 1.898 179 A HA -0.162 4.160 4.320 0.003 0.000 0.216 179 A C 1.958 179.582 177.584 0.067 0.000 1.181 179 A CA 1.849 53.945 52.037 0.099 0.000 0.620 179 A CB -0.731 18.282 19.000 0.023 0.000 0.819 179 A HN 0.490 nan 8.150 nan 0.000 0.442 180 D N -0.597 119.850 120.400 0.080 0.000 2.219 180 D HA -0.069 4.573 4.640 0.003 0.000 0.205 180 D C 1.862 178.231 176.300 0.116 0.000 0.970 180 D CA 1.602 55.674 54.000 0.120 0.000 0.851 180 D CB -0.448 40.457 40.800 0.174 0.000 0.943 180 D HN 0.400 nan 8.370 nan 0.000 0.488 181 T N 0.403 115.002 114.554 0.075 0.000 2.737 181 T HA -0.067 4.285 4.350 0.003 0.000 0.265 181 T C 2.281 176.859 174.700 -0.204 0.000 1.038 181 T CA 0.542 62.593 62.100 -0.081 0.000 1.144 181 T CB -0.201 68.632 68.868 -0.058 0.000 0.866 181 T HN -0.024 nan 8.240 nan 0.000 0.434 182 V N 1.767 121.597 119.914 -0.140 0.000 2.407 182 V HA -0.166 3.956 4.120 0.003 0.000 0.248 182 V C 2.506 178.531 176.094 -0.116 0.000 1.055 182 V CA 1.605 63.830 62.300 -0.124 0.000 1.049 182 V CB -0.534 31.286 31.823 -0.005 0.000 0.662 182 V HN 0.453 nan 8.190 nan 0.000 0.455 183 K N -0.549 119.814 120.400 -0.062 0.000 2.002 183 K HA -0.245 4.077 4.320 0.003 0.000 0.209 183 K C 2.336 178.886 176.600 -0.083 0.000 1.048 183 K CA 2.059 58.320 56.287 -0.044 0.000 0.930 183 K CB -0.418 32.086 32.500 0.006 0.000 0.714 183 K HN 0.476 nan 8.250 nan 0.000 0.438 184 Y N 1.603 121.755 120.300 -0.246 0.000 2.036 184 Y HA -0.252 4.300 4.550 0.003 0.000 0.273 184 Y C 1.880 177.550 175.900 -0.383 0.000 1.135 184 Y CA 1.478 59.370 58.100 -0.347 0.000 1.106 184 Y CB -0.967 37.085 38.460 -0.680 0.000 0.976 184 Y HN 0.080 nan 8.280 nan 0.000 0.483 185 L N 0.433 121.075 121.223 -0.968 0.000 2.357 185 L HA -0.205 4.137 4.340 0.003 0.000 0.220 185 L C 2.507 179.044 176.870 -0.556 0.000 1.123 185 L CA 2.110 56.298 54.840 -1.086 0.000 0.782 185 L CB -1.197 40.333 42.059 -0.881 0.000 0.910 185 L HN 0.468 nan 8.230 nan 0.000 0.442 186 S N -2.103 113.384 115.700 -0.354 0.000 2.593 186 S HA -0.009 4.463 4.470 0.003 0.000 0.217 186 S C 1.670 176.182 174.600 -0.146 0.000 0.966 186 S CA 0.507 58.603 58.200 -0.173 0.000 0.914 186 S CB 0.117 63.253 63.200 -0.107 0.000 0.776 186 S HN 0.508 nan 8.310 nan 0.000 0.523 187 E N 0.972 121.042 120.200 -0.218 0.000 2.152 187 E HA 0.243 4.595 4.350 0.003 0.000 0.195 187 E C 0.631 177.161 176.600 -0.118 0.000 0.934 187 E CA 0.278 56.599 56.400 -0.131 0.000 0.869 187 E CB 0.151 29.800 29.700 -0.086 0.000 0.842 187 E HN 0.362 nan 8.360 nan 0.000 0.472 188 K N 0.000 120.273 120.400 -0.212 0.000 2.780 188 K HA 0.000 4.322 4.320 0.003 0.000 0.191 188 K CA 0.000 56.221 56.287 -0.110 0.000 0.838 188 K CB 0.000 32.374 32.500 -0.210 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543