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 1ac1_1_B DATA FIRST_RESID 1 DATA SEQUENCE AQYEDGKQYT TLEKPVAGAP QVLEFFSFFC PLCYQFEEVL HISDNVKKKL DATA SEQUENCE PEGVKMTKYH VNFMGGDLGK DLTQAWAVAM ALGVEDKVTV PLFEGVQKTQ DATA SEQUENCE TIRSASDIRD VFINAGIKGE EYDAAWNSFV VKSLVAQQEK AAADVQLRGV DATA SEQUENCE PAMFVNGKYQ LNPQGMDTSN MDVFVQQYAD TVKYLSEK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.072 177.584 -0.854 0.000 1.274 1 A CA 0.000 51.744 52.037 -0.489 0.000 0.836 1 A CB 0.000 18.740 19.000 -0.433 0.000 0.831 2 Q N 0.267 119.656 119.800 -0.686 0.000 2.303 2 Q HA 0.642 4.983 4.340 0.001 0.000 0.257 2 Q C -2.030 173.560 176.000 -0.683 0.000 0.941 2 Q CA 0.194 55.646 55.803 -0.585 0.000 0.931 2 Q CB 0.412 28.983 28.738 -0.279 0.000 1.215 2 Q HN 0.493 nan 8.270 nan 0.000 0.437 3 Y N 1.907 122.048 120.300 -0.265 0.000 2.331 3 Y HA 0.459 5.009 4.550 0.001 0.000 0.338 3 Y C -0.105 175.800 175.900 0.008 0.000 0.992 3 Y CA -0.838 57.150 58.100 -0.187 0.000 1.121 3 Y CB 1.520 39.678 38.460 -0.504 0.000 1.184 3 Y HN 0.594 nan 8.280 nan 0.000 0.469 4 E N 2.308 122.631 120.200 0.205 0.000 2.234 4 E HA 0.166 4.517 4.350 0.001 0.000 0.266 4 E C -1.351 175.187 176.600 -0.104 0.000 0.877 4 E CA -0.906 55.552 56.400 0.096 0.000 0.758 4 E CB 1.366 31.073 29.700 0.013 0.000 1.170 4 E HN 0.619 nan 8.360 nan 0.000 0.415 5 D N 2.298 122.563 120.400 -0.225 0.000 2.472 5 D HA 0.073 4.714 4.640 0.001 0.000 0.237 5 D C 0.989 177.082 176.300 -0.345 0.000 1.141 5 D CA 2.091 55.733 54.000 -0.596 0.000 0.875 5 D CB 0.897 41.562 40.800 -0.226 0.000 1.192 5 D HN 0.783 nan 8.370 nan 0.000 0.450 6 G N 3.396 111.975 108.800 -0.369 0.000 2.253 6 G HA2 -0.338 3.623 3.960 0.001 0.000 0.251 6 G HA3 -0.338 3.623 3.960 0.001 0.000 0.251 6 G C 1.020 175.847 174.900 -0.123 0.000 0.998 6 G CA 0.952 45.948 45.100 -0.173 0.000 0.621 6 G HN 0.613 nan 8.290 nan 0.000 0.524 7 K N -0.618 119.699 120.400 -0.138 0.000 2.467 7 K HA 0.254 4.574 4.320 0.001 0.000 0.231 7 K C 2.284 178.889 176.600 0.009 0.000 1.065 7 K CA 0.699 56.962 56.287 -0.040 0.000 1.004 7 K CB 0.006 32.499 32.500 -0.011 0.000 1.309 7 K HN 0.179 nan 8.250 nan 0.000 0.462 8 Q N -0.569 119.278 119.800 0.078 0.000 2.378 8 Q HA -0.001 4.340 4.340 0.001 0.000 0.205 8 Q C -0.458 175.650 176.000 0.180 0.000 0.954 8 Q CA 0.954 56.849 55.803 0.154 0.000 0.901 8 Q CB 0.107 28.993 28.738 0.246 0.000 0.981 8 Q HN 0.364 nan 8.270 nan 0.000 0.483 9 Y N -4.818 115.487 120.300 0.007 0.000 2.705 9 Y HA 0.748 5.299 4.550 0.001 0.000 0.332 9 Y C -0.957 174.971 175.900 0.046 0.000 1.221 9 Y CA -1.464 56.635 58.100 -0.002 0.000 1.059 9 Y CB 0.819 39.257 38.460 -0.036 0.000 1.298 9 Y HN -0.309 nan 8.280 nan 0.000 0.459 10 T N 0.917 115.504 114.554 0.055 0.000 2.906 10 T HA 0.564 4.915 4.350 0.001 0.000 0.295 10 T C -1.168 173.692 174.700 0.266 0.000 1.061 10 T CA -0.789 61.314 62.100 0.005 0.000 1.000 10 T CB 1.755 70.647 68.868 0.040 0.000 1.103 10 T HN 0.715 nan 8.240 nan 0.000 0.486 11 T N 2.877 117.560 114.554 0.215 0.000 2.795 11 T HA 0.498 4.849 4.350 0.001 0.000 0.282 11 T C 0.285 175.076 174.700 0.152 0.000 0.980 11 T CA -0.635 61.642 62.100 0.295 0.000 1.012 11 T CB 0.388 69.438 68.868 0.304 0.000 0.936 11 T HN 0.323 nan 8.240 nan 0.000 0.457 12 L N 2.907 124.200 121.223 0.117 0.000 2.453 12 L HA 0.284 4.625 4.340 0.001 0.000 0.272 12 L C 2.060 178.960 176.870 0.050 0.000 1.182 12 L CA -0.226 54.668 54.840 0.090 0.000 0.858 12 L CB 0.155 42.264 42.059 0.083 0.000 1.120 12 L HN 0.984 nan 8.230 nan 0.000 0.474 13 E N 2.950 123.178 120.200 0.046 0.000 2.031 13 E HA -0.097 4.254 4.350 0.001 0.000 0.193 13 E C 1.130 177.740 176.600 0.017 0.000 0.994 13 E CA 1.860 58.278 56.400 0.030 0.000 0.800 13 E CB -0.332 29.383 29.700 0.026 0.000 0.752 13 E HN 0.608 nan 8.360 nan 0.000 0.447 14 K N 1.970 122.378 120.400 0.013 0.000 2.389 14 K HA 0.583 4.904 4.320 0.001 0.000 0.261 14 K C -2.772 173.823 176.600 -0.008 0.000 1.014 14 K CA -1.682 54.605 56.287 0.000 0.000 0.920 14 K CB 0.669 33.167 32.500 -0.002 0.000 1.149 14 K HN 0.237 nan 8.250 nan 0.000 0.444 15 P HA 0.270 nan 4.420 nan 0.000 0.271 15 P C -0.677 176.602 177.300 -0.034 0.000 1.218 15 P CA -0.532 62.545 63.100 -0.039 0.000 0.780 15 P CB 1.284 32.952 31.700 -0.055 0.000 0.901 16 V N 2.512 122.402 119.914 -0.040 0.000 2.328 16 V HA 0.518 4.639 4.120 0.001 0.000 0.278 16 V C 0.418 176.497 176.094 -0.026 0.000 1.021 16 V CA -0.745 61.536 62.300 -0.033 0.000 0.838 16 V CB 0.792 32.589 31.823 -0.045 0.000 0.999 16 V HN 0.676 nan 8.190 nan 0.000 0.447 17 A N 3.695 126.505 122.820 -0.017 0.000 2.340 17 A HA 0.666 4.987 4.320 0.001 0.000 0.268 17 A C 1.396 178.978 177.584 -0.003 0.000 1.100 17 A CA 0.480 52.509 52.037 -0.012 0.000 0.803 17 A CB 0.369 19.363 19.000 -0.010 0.000 1.043 17 A HN 2.033 nan 8.150 nan 0.000 0.488 18 G N 0.006 108.805 108.800 -0.001 0.000 2.205 18 G HA2 0.119 4.080 3.960 0.001 0.000 0.261 18 G HA3 0.119 4.080 3.960 0.001 0.000 0.261 18 G C 0.684 175.592 174.900 0.013 0.000 0.980 18 G CA 0.501 45.606 45.100 0.008 0.000 0.632 18 G HN 2.172 nan 8.290 nan 0.000 0.533 19 A N 0.720 123.545 122.820 0.008 0.000 2.466 19 A HA 0.613 4.934 4.320 0.001 0.000 0.238 19 A C -0.942 176.643 177.584 0.003 0.000 1.074 19 A CA -0.126 51.917 52.037 0.010 0.000 0.774 19 A CB -0.041 18.959 19.000 -0.000 0.000 1.015 19 A HN 0.261 nan 8.150 nan 0.000 0.498 20 P HA 0.114 nan 4.420 nan 0.000 0.270 20 P C 0.579 177.870 177.300 -0.015 0.000 1.223 20 P CA -0.216 62.867 63.100 -0.029 0.000 0.785 20 P CB 0.450 32.094 31.700 -0.094 0.000 0.923 21 Q N -0.138 119.654 119.800 -0.013 0.000 2.030 21 Q HA -0.075 4.265 4.340 0.001 0.000 0.204 21 Q C -0.027 175.977 176.000 0.008 0.000 0.986 21 Q CA 1.174 56.975 55.803 -0.003 0.000 0.843 21 Q CB -0.148 28.584 28.738 -0.009 0.000 0.904 21 Q HN 0.221 nan 8.270 nan 0.000 0.420 22 V N 1.583 121.493 119.914 -0.005 0.000 2.380 22 V HA 0.241 4.362 4.120 0.001 0.000 0.286 22 V C -1.122 174.960 176.094 -0.021 0.000 1.015 22 V CA -0.603 61.703 62.300 0.010 0.000 0.834 22 V CB 1.485 33.310 31.823 0.004 0.000 1.009 22 V HN 0.130 nan 8.190 nan 0.000 0.428 23 L N 4.673 125.906 121.223 0.016 0.000 2.287 23 L HA 0.651 4.992 4.340 0.001 0.000 0.287 23 L C -0.235 176.641 176.870 0.009 0.000 1.022 23 L CA 0.120 54.904 54.840 -0.094 0.000 0.814 23 L CB 1.475 43.472 42.059 -0.104 0.000 1.217 23 L HN 0.777 nan 8.230 nan 0.000 0.420 24 E N 4.017 124.142 120.200 -0.126 0.000 2.187 24 E HA 0.452 4.803 4.350 0.001 0.000 0.268 24 E C -1.719 174.855 176.600 -0.044 0.000 0.896 24 E CA -0.594 55.829 56.400 0.038 0.000 0.766 24 E CB 1.114 30.858 29.700 0.074 0.000 1.142 24 E HN 0.502 nan 8.360 nan 0.000 0.408 25 F N 4.445 124.574 119.950 0.298 0.000 2.508 25 F HA 0.562 5.090 4.527 0.001 0.000 0.325 25 F C -0.230 175.738 175.800 0.279 0.000 1.090 25 F CA -0.539 57.632 58.000 0.285 0.000 0.945 25 F CB 1.192 40.356 39.000 0.272 0.000 1.156 25 F HN 0.455 nan 8.300 nan 0.000 0.463 26 F N -0.205 119.775 119.950 0.050 0.000 2.985 26 F HA 0.803 5.331 4.527 0.001 0.000 0.322 26 F C -1.251 174.291 175.800 -0.430 0.000 1.187 26 F CA -1.478 56.443 58.000 -0.132 0.000 0.910 26 F CB 1.404 40.312 39.000 -0.153 0.000 1.411 26 F HN 0.335 nan 8.300 nan 0.000 0.492 27 S N -0.153 115.136 115.700 -0.685 0.000 2.536 27 S HA 0.531 5.001 4.470 0.001 0.000 0.271 27 S C -0.561 173.804 174.600 -0.391 0.000 1.134 27 S CA -0.551 57.084 58.200 -0.941 0.000 0.897 27 S CB 0.741 63.638 63.200 -0.505 0.000 1.094 27 S HN 0.591 nan 8.310 nan 0.000 0.473 28 F N 2.329 122.176 119.950 -0.171 0.000 2.546 28 F HA 0.231 4.758 4.527 0.001 0.000 0.298 28 F C 1.114 176.836 175.800 -0.131 0.000 1.120 28 F CA 0.545 58.336 58.000 -0.349 0.000 1.456 28 F CB -0.220 38.491 39.000 -0.481 0.000 1.088 28 F HN 0.590 nan 8.300 nan 0.000 0.572 29 F N -1.439 118.616 119.950 0.174 0.000 2.754 29 F HA 0.141 4.669 4.527 0.001 0.000 0.297 29 F C 1.422 177.318 175.800 0.161 0.000 1.122 29 F CA -0.506 57.588 58.000 0.157 0.000 1.400 29 F CB -0.326 38.725 39.000 0.085 0.000 1.117 29 F HN -0.172 nan 8.300 nan 0.000 0.587 30 C N 3.551 123.044 119.300 0.322 0.000 2.442 30 C HA 0.228 4.689 4.460 0.001 0.000 0.362 30 C C -0.889 174.240 174.990 0.231 0.000 1.242 30 C CA -1.896 57.258 59.018 0.226 0.000 1.741 30 C CB 0.225 28.050 27.740 0.141 0.000 2.378 30 C HN 0.157 nan 8.230 nan 0.000 0.549 31 P HA -0.149 nan 4.420 nan 0.000 0.214 31 P C 1.656 178.953 177.300 -0.004 0.000 1.163 31 P CA 1.042 64.207 63.100 0.109 0.000 0.883 31 P CB -0.024 31.716 31.700 0.067 0.000 0.788 32 L N -0.675 120.499 121.223 -0.083 0.000 2.131 32 L HA -0.161 4.179 4.340 0.001 0.000 0.210 32 L C 2.063 178.720 176.870 -0.354 0.000 1.092 32 L CA 1.798 56.491 54.840 -0.245 0.000 0.759 32 L CB -1.207 40.648 42.059 -0.340 0.000 0.903 32 L HN 0.011 nan 8.230 nan 0.000 0.435 33 C N -1.740 117.447 119.300 -0.189 0.000 2.429 33 C HA -0.178 4.282 4.460 0.001 0.000 0.277 33 C C 2.524 177.400 174.990 -0.189 0.000 1.262 33 C CA 0.562 59.540 59.018 -0.066 0.000 1.733 33 C CB -1.251 26.645 27.740 0.260 0.000 2.010 33 C HN 0.651 nan 8.230 nan 0.000 0.483 34 Y N 2.115 122.067 120.300 -0.579 0.000 2.181 34 Y HA -0.190 4.360 4.550 0.001 0.000 0.288 34 Y C 2.596 178.185 175.900 -0.518 0.000 1.146 34 Y CA 2.113 59.568 58.100 -1.075 0.000 1.164 34 Y CB -1.109 36.964 38.460 -0.645 0.000 0.982 34 Y HN 0.357 nan 8.280 nan 0.000 0.515 35 Q N -0.397 119.283 119.800 -0.199 0.000 2.050 35 Q HA -0.168 4.172 4.340 0.001 0.000 0.202 35 Q C 2.087 178.100 176.000 0.022 0.000 0.980 35 Q CA 1.963 57.676 55.803 -0.150 0.000 0.840 35 Q CB -0.788 27.899 28.738 -0.085 0.000 0.898 35 Q HN 0.338 nan 8.270 nan 0.000 0.424 36 F N 0.630 120.480 119.950 -0.166 0.000 2.126 36 F HA -0.136 4.392 4.527 0.001 0.000 0.299 36 F C 2.296 177.991 175.800 -0.176 0.000 1.096 36 F CA 1.628 59.541 58.000 -0.145 0.000 1.255 36 F CB -0.882 38.054 39.000 -0.106 0.000 0.997 36 F HN 0.269 nan 8.300 nan 0.000 0.479 37 E N 0.227 120.434 120.200 0.012 0.000 2.008 37 E HA -0.183 4.167 4.350 0.001 0.000 0.191 37 E C 2.213 178.723 176.600 -0.150 0.000 0.986 37 E CA 1.671 58.042 56.400 -0.047 0.000 0.807 37 E CB -0.398 29.284 29.700 -0.029 0.000 0.766 37 E HN 0.423 nan 8.360 nan 0.000 0.450 38 E N -0.778 119.327 120.200 -0.158 0.000 2.122 38 E HA -0.063 4.288 4.350 0.001 0.000 0.190 38 E C 1.845 178.160 176.600 -0.475 0.000 0.977 38 E CA 0.966 57.237 56.400 -0.215 0.000 0.820 38 E CB 0.304 30.000 29.700 -0.007 0.000 0.770 38 E HN 0.189 nan 8.360 nan 0.000 0.462 39 V N 0.640 120.327 119.914 -0.378 0.000 2.403 39 V HA -0.120 4.000 4.120 0.001 0.000 0.239 39 V C 2.133 178.042 176.094 -0.309 0.000 1.041 39 V CA 0.667 62.785 62.300 -0.304 0.000 1.051 39 V CB -0.213 31.503 31.823 -0.178 0.000 0.704 39 V HN 0.242 nan 8.190 nan 0.000 0.472 40 L N -0.464 120.624 121.223 -0.225 0.000 2.156 40 L HA 0.091 4.432 4.340 0.001 0.000 0.208 40 L C 1.034 177.858 176.870 -0.077 0.000 1.095 40 L CA 1.294 56.059 54.840 -0.125 0.000 0.770 40 L CB -1.568 40.416 42.059 -0.125 0.000 0.914 40 L HN 0.572 nan 8.230 nan 0.000 0.439 41 H N -2.530 116.499 119.070 -0.069 0.000 2.770 41 H HA -0.174 4.382 4.556 0.001 0.000 0.309 41 H C 1.522 176.777 175.328 -0.121 0.000 1.206 41 H CA 0.198 56.208 56.048 -0.064 0.000 1.147 41 H CB -1.257 28.482 29.762 -0.039 0.000 1.422 41 H HN 0.094 nan 8.280 nan 0.000 0.420 42 I N -0.552 119.926 120.570 -0.153 0.000 2.151 42 I HA -0.305 3.866 4.170 0.001 0.000 0.243 42 I C 2.310 178.341 176.117 -0.143 0.000 1.080 42 I CA 1.912 63.028 61.300 -0.307 0.000 1.339 42 I CB -0.976 36.603 38.000 -0.701 0.000 1.039 42 I HN 0.419 nan 8.210 nan 0.000 0.409 43 S N 0.699 116.362 115.700 -0.063 0.000 2.359 43 S HA -0.197 4.274 4.470 0.001 0.000 0.224 43 S C 1.606 176.211 174.600 0.009 0.000 1.035 43 S CA 1.531 59.728 58.200 -0.005 0.000 1.018 43 S CB -0.329 62.880 63.200 0.016 0.000 0.876 43 S HN 0.450 nan 8.310 nan 0.000 0.448 44 D N 1.507 121.922 120.400 0.024 0.000 2.104 44 D HA -0.089 4.551 4.640 0.001 0.000 0.194 44 D C 1.780 178.077 176.300 -0.004 0.000 0.994 44 D CA 0.885 54.893 54.000 0.014 0.000 0.830 44 D CB -0.610 40.196 40.800 0.011 0.000 0.959 44 D HN 0.369 nan 8.370 nan 0.000 0.452 45 N N 0.492 119.185 118.700 -0.011 0.000 2.166 45 N HA -0.102 4.639 4.740 0.001 0.000 0.186 45 N C 2.034 177.535 175.510 -0.014 0.000 1.019 45 N CA 0.555 53.592 53.050 -0.021 0.000 0.856 45 N CB 0.122 38.586 38.487 -0.039 0.000 0.993 45 N HN 0.066 nan 8.380 nan 0.000 0.426 46 V N 2.209 122.120 119.914 -0.005 0.000 2.358 46 V HA -0.225 3.895 4.120 0.001 0.000 0.246 46 V C 2.863 178.958 176.094 0.002 0.000 1.047 46 V CA 2.372 64.680 62.300 0.013 0.000 1.035 46 V CB -0.770 31.081 31.823 0.046 0.000 0.658 46 V HN 0.443 nan 8.190 nan 0.000 0.452 47 K N 0.375 120.777 120.400 0.003 0.000 2.063 47 K HA -0.233 4.087 4.320 0.001 0.000 0.208 47 K C 2.060 178.657 176.600 -0.005 0.000 1.048 47 K CA 1.953 58.240 56.287 0.000 0.000 0.928 47 K CB -0.781 31.722 32.500 0.004 0.000 0.713 47 K HN 0.556 nan 8.250 nan 0.000 0.442 48 K N -0.113 120.282 120.400 -0.008 0.000 2.360 48 K HA -0.081 4.240 4.320 0.001 0.000 0.201 48 K C 1.536 178.130 176.600 -0.010 0.000 1.046 48 K CA 1.393 57.674 56.287 -0.011 0.000 0.940 48 K CB 0.069 32.560 32.500 -0.015 0.000 0.748 48 K HN 0.352 nan 8.250 nan 0.000 0.465 49 K N 0.024 120.418 120.400 -0.010 0.000 2.413 49 K HA 0.207 4.528 4.320 0.001 0.000 0.204 49 K C -0.252 176.339 176.600 -0.014 0.000 1.041 49 K CA -0.180 56.101 56.287 -0.011 0.000 1.082 49 K CB 0.682 33.175 32.500 -0.011 0.000 0.871 49 K HN 0.003 nan 8.250 nan 0.000 0.535 50 L N 2.600 123.815 121.223 -0.014 0.000 2.397 50 L HA 0.209 4.550 4.340 0.001 0.000 0.271 50 L C -1.949 174.912 176.870 -0.015 0.000 1.148 50 L CA -1.828 53.002 54.840 -0.018 0.000 0.825 50 L CB 0.270 42.320 42.059 -0.015 0.000 1.117 50 L HN -0.121 nan 8.230 nan 0.000 0.456 51 P HA 0.092 nan 4.420 nan 0.000 0.280 51 P C -0.433 176.859 177.300 -0.012 0.000 1.278 51 P CA -0.309 62.781 63.100 -0.016 0.000 0.787 51 P CB 0.325 32.012 31.700 -0.021 0.000 1.163 52 E N -0.307 119.887 120.200 -0.011 0.000 2.344 52 E HA 0.418 4.768 4.350 0.001 0.000 0.270 52 E C 1.060 177.655 176.600 -0.009 0.000 1.021 52 E CA -0.090 56.305 56.400 -0.008 0.000 0.887 52 E CB -0.966 28.730 29.700 -0.007 0.000 0.997 52 E HN 0.894 nan 8.360 nan 0.000 0.429 53 G N 0.671 109.467 108.800 -0.007 0.000 2.160 53 G HA2 -0.122 3.838 3.960 0.001 0.000 0.244 53 G HA3 -0.122 3.838 3.960 0.001 0.000 0.244 53 G C 0.169 175.064 174.900 -0.009 0.000 1.022 53 G CA 0.152 45.248 45.100 -0.007 0.000 0.741 53 G HN 1.371 nan 8.290 nan 0.000 0.508 54 V N -0.213 119.695 119.914 -0.009 0.000 2.357 54 V HA 0.846 4.967 4.120 0.001 0.000 0.284 54 V C 0.472 176.560 176.094 -0.009 0.000 1.018 54 V CA -0.117 62.176 62.300 -0.011 0.000 0.841 54 V CB 1.225 33.039 31.823 -0.015 0.000 0.991 54 V HN 0.822 nan 8.190 nan 0.000 0.437 55 K N 4.854 125.248 120.400 -0.009 0.000 2.182 55 K HA 0.861 5.181 4.320 0.001 0.000 0.262 55 K C -0.608 175.983 176.600 -0.014 0.000 0.957 55 K CA -0.653 55.628 56.287 -0.009 0.000 0.842 55 K CB 1.582 34.078 32.500 -0.008 0.000 1.099 55 K HN 0.733 nan 8.250 nan 0.000 0.438 56 M N 2.061 121.655 119.600 -0.011 0.000 2.264 56 M HA 0.354 4.835 4.480 0.001 0.000 0.352 56 M C -0.507 175.773 176.300 -0.033 0.000 1.173 56 M CA -0.604 54.686 55.300 -0.017 0.000 1.075 56 M CB 2.003 34.605 32.600 0.003 0.000 1.621 56 M HN 0.689 nan 8.290 nan 0.000 0.457 57 T N 3.069 117.569 114.554 -0.090 0.000 2.807 57 T HA 0.410 4.760 4.350 0.001 0.000 0.279 57 T C -0.704 173.862 174.700 -0.222 0.000 0.993 57 T CA -0.796 61.198 62.100 -0.178 0.000 0.970 57 T CB 1.551 70.217 68.868 -0.336 0.000 0.950 57 T HN 0.511 nan 8.240 nan 0.000 0.441 58 K N 2.913 123.281 120.400 -0.054 0.000 2.413 58 K HA 0.516 4.836 4.320 0.001 0.000 0.257 58 K C -1.595 175.294 176.600 0.482 0.000 0.946 58 K CA -0.668 55.690 56.287 0.117 0.000 0.823 58 K CB 0.915 33.561 32.500 0.244 0.000 1.109 58 K HN 0.430 nan 8.250 nan 0.000 0.427 59 Y N 1.408 121.825 120.300 0.195 0.000 2.509 59 Y HA 0.310 4.861 4.550 0.001 0.000 0.341 59 Y C 0.272 176.252 175.900 0.132 0.000 1.038 59 Y CA -1.229 57.011 58.100 0.233 0.000 1.089 59 Y CB 1.206 39.638 38.460 -0.046 0.000 1.241 59 Y HN 0.539 nan 8.280 nan 0.000 0.468 60 H N 1.722 120.826 119.070 0.057 0.000 2.502 60 H HA 0.648 5.204 4.556 0.001 0.000 0.338 60 H C -0.969 174.250 175.328 -0.182 0.000 1.155 60 H CA -0.561 55.186 56.048 -0.502 0.000 1.237 60 H CB 1.918 31.322 29.762 -0.597 0.000 1.534 60 H HN 0.546 nan 8.280 nan 0.000 0.523 61 V N 1.883 121.355 119.914 -0.737 0.000 2.881 61 V HA 0.327 4.448 4.120 0.001 0.000 0.316 61 V C 0.257 176.057 176.094 -0.490 0.000 1.070 61 V CA -0.922 61.044 62.300 -0.556 0.000 0.976 61 V CB 1.852 33.106 31.823 -0.950 0.000 1.038 61 V HN 0.716 nan 8.190 nan 0.000 0.446 62 N N 1.291 119.783 118.700 -0.347 0.000 2.402 62 N HA 0.078 4.818 4.740 0.001 0.000 0.174 62 N C 1.184 176.605 175.510 -0.147 0.000 1.027 62 N CA 1.345 54.310 53.050 -0.142 0.000 0.891 62 N CB -0.421 38.057 38.487 -0.015 0.000 1.016 62 N HN 0.931 nan 8.380 nan 0.000 0.439 63 F N -0.207 119.712 119.950 -0.052 0.000 2.754 63 F HA 0.239 4.766 4.527 0.001 0.000 0.298 63 F C 0.317 176.066 175.800 -0.085 0.000 1.234 63 F CA 0.098 58.059 58.000 -0.064 0.000 1.460 63 F CB -0.838 38.123 39.000 -0.066 0.000 1.120 63 F HN -0.171 nan 8.300 nan 0.000 0.592 64 M N 0.422 119.950 119.600 -0.121 0.000 2.395 64 M HA 0.496 4.976 4.480 0.001 0.000 0.307 64 M C 0.769 176.834 176.300 -0.392 0.000 1.091 64 M CA -0.222 54.991 55.300 -0.145 0.000 0.919 64 M CB 2.222 34.772 32.600 -0.084 0.000 1.662 64 M HN 0.220 nan 8.290 nan 0.000 0.440 65 G N 2.001 110.375 108.800 -0.710 0.000 2.147 65 G HA2 -0.062 3.898 3.960 0.001 0.000 0.244 65 G HA3 -0.062 3.898 3.960 0.001 0.000 0.244 65 G C 0.509 175.113 174.900 -0.494 0.000 1.005 65 G CA 0.478 44.815 45.100 -1.272 0.000 0.713 65 G HN 1.454 nan 8.290 nan 0.000 0.515 66 G N 0.073 108.725 108.800 -0.247 0.000 2.614 66 G HA2 -0.317 3.644 3.960 0.001 0.000 0.303 66 G HA3 -0.317 3.644 3.960 0.001 0.000 0.303 66 G C 0.804 175.682 174.900 -0.037 0.000 1.270 66 G CA 1.037 46.076 45.100 -0.101 0.000 0.988 66 G HN 0.693 nan 8.290 nan 0.000 0.551 67 D N 0.058 120.460 120.400 0.003 0.000 2.219 67 D HA 0.002 4.643 4.640 0.001 0.000 0.205 67 D C 2.526 178.880 176.300 0.089 0.000 0.970 67 D CA 0.854 54.880 54.000 0.044 0.000 0.851 67 D CB -0.124 40.703 40.800 0.046 0.000 0.943 67 D HN 0.305 nan 8.370 nan 0.000 0.488 68 L N 0.455 121.745 121.223 0.111 0.000 2.201 68 L HA -0.064 4.276 4.340 0.001 0.000 0.212 68 L C 2.237 179.278 176.870 0.285 0.000 1.105 68 L CA 1.093 56.061 54.840 0.212 0.000 0.775 68 L CB -0.439 41.809 42.059 0.315 0.000 0.913 68 L HN 0.083 nan 8.230 nan 0.000 0.440 69 G N -0.120 108.819 108.800 0.231 0.000 2.442 69 G HA2 -0.280 3.681 3.960 0.001 0.000 0.219 69 G HA3 -0.280 3.681 3.960 0.001 0.000 0.219 69 G C 1.645 176.674 174.900 0.216 0.000 1.141 69 G CA 0.624 45.888 45.100 0.273 0.000 0.763 69 G HN 0.342 nan 8.290 nan 0.000 0.554 70 K N 0.232 120.713 120.400 0.135 0.000 2.097 70 K HA -0.030 4.291 4.320 0.001 0.000 0.205 70 K C 2.038 178.702 176.600 0.106 0.000 1.050 70 K CA 1.143 57.489 56.287 0.097 0.000 0.938 70 K CB -0.042 32.498 32.500 0.066 0.000 0.718 70 K HN 0.154 nan 8.250 nan 0.000 0.442 71 D N 1.159 121.659 120.400 0.167 0.000 2.144 71 D HA -0.113 4.527 4.640 0.001 0.000 0.200 71 D C 1.899 178.334 176.300 0.225 0.000 0.978 71 D CA 0.947 55.101 54.000 0.258 0.000 0.833 71 D CB -0.071 40.908 40.800 0.298 0.000 0.961 71 D HN 0.133 nan 8.370 nan 0.000 0.470 72 L N 0.617 121.923 121.223 0.138 0.000 2.201 72 L HA -0.102 4.239 4.340 0.001 0.000 0.212 72 L C 2.371 179.102 176.870 -0.232 0.000 1.105 72 L CA 0.903 55.732 54.840 -0.018 0.000 0.775 72 L CB -0.368 41.672 42.059 -0.032 0.000 0.913 72 L HN -0.005 nan 8.230 nan 0.000 0.440 73 T N -1.344 113.139 114.554 -0.118 0.000 2.821 73 T HA -0.239 4.112 4.350 0.001 0.000 0.267 73 T C 1.826 176.526 174.700 -0.000 0.000 1.046 73 T CA 1.187 63.285 62.100 -0.004 0.000 1.139 73 T CB -0.023 68.925 68.868 0.135 0.000 0.871 73 T HN 0.337 nan 8.240 nan 0.000 0.454 74 Q N 0.443 120.182 119.800 -0.101 0.000 2.123 74 Q HA 0.066 4.407 4.340 0.001 0.000 0.199 74 Q C 2.420 178.263 176.000 -0.262 0.000 0.966 74 Q CA 1.078 56.673 55.803 -0.347 0.000 0.845 74 Q CB -0.219 28.068 28.738 -0.753 0.000 0.907 74 Q HN 0.516 nan 8.270 nan 0.000 0.439 75 A N 0.576 123.434 122.820 0.063 0.000 1.969 75 A HA -0.186 4.135 4.320 0.001 0.000 0.218 75 A C 1.808 179.620 177.584 0.379 0.000 1.169 75 A CA 0.998 53.221 52.037 0.310 0.000 0.635 75 A CB -1.223 18.054 19.000 0.461 0.000 0.810 75 A HN 0.805 nan 8.150 nan 0.000 0.445 76 W N 0.637 122.014 121.300 0.130 0.000 2.388 76 W HA -0.135 4.525 4.660 0.001 0.000 0.294 76 W C 2.233 178.839 176.519 0.145 0.000 1.212 76 W CA 1.353 58.829 57.345 0.218 0.000 1.271 76 W CB -0.057 29.520 29.460 0.196 0.000 1.126 76 W HN 0.433 nan 8.180 nan 0.000 0.535 77 A N 0.359 123.206 122.820 0.044 0.000 1.902 77 A HA -0.193 4.128 4.320 0.001 0.000 0.217 77 A C 2.002 179.492 177.584 -0.158 0.000 1.181 77 A CA 2.120 54.079 52.037 -0.131 0.000 0.623 77 A CB -1.171 17.725 19.000 -0.174 0.000 0.818 77 A HN 0.131 nan 8.150 nan 0.000 0.443 78 V N -0.132 119.709 119.914 -0.122 0.000 2.343 78 V HA -0.268 3.852 4.120 0.001 0.000 0.247 78 V C 3.047 179.159 176.094 0.030 0.000 1.051 78 V CA 1.961 64.193 62.300 -0.114 0.000 1.036 78 V CB -1.222 30.455 31.823 -0.244 0.000 0.654 78 V HN 0.628 nan 8.190 nan 0.000 0.451 79 A N -0.686 122.219 122.820 0.141 0.000 1.902 79 A HA -0.229 4.091 4.320 0.001 0.000 0.217 79 A C 2.247 179.735 177.584 -0.159 0.000 1.181 79 A CA 2.197 54.304 52.037 0.116 0.000 0.623 79 A CB -0.442 18.579 19.000 0.035 0.000 0.818 79 A HN 0.497 nan 8.150 nan 0.000 0.443 80 M N -0.729 118.666 119.600 -0.342 0.000 2.132 80 M HA -0.111 4.370 4.480 0.001 0.000 0.263 80 M C 2.587 178.802 176.300 -0.143 0.000 1.065 80 M CA 1.364 56.485 55.300 -0.298 0.000 1.122 80 M CB -0.445 31.958 32.600 -0.328 0.000 1.365 80 M HN 0.480 nan 8.290 nan 0.000 0.411 81 A N 0.543 123.292 122.820 -0.119 0.000 1.902 81 A HA -0.125 4.196 4.320 0.001 0.000 0.217 81 A C 2.013 179.574 177.584 -0.038 0.000 1.181 81 A CA 1.443 53.433 52.037 -0.078 0.000 0.623 81 A CB -0.917 18.027 19.000 -0.093 0.000 0.818 81 A HN 0.484 nan 8.150 nan 0.000 0.443 82 L N -1.284 119.935 121.223 -0.007 0.000 2.492 82 L HA 0.150 4.491 4.340 0.001 0.000 0.223 82 L C 1.645 178.528 176.870 0.021 0.000 1.132 82 L CA 0.496 55.356 54.840 0.033 0.000 0.850 82 L CB -0.404 41.718 42.059 0.105 0.000 0.966 82 L HN 0.606 nan 8.230 nan 0.000 0.454 83 G N 0.680 109.472 108.800 -0.013 0.000 2.176 83 G HA2 -0.256 3.704 3.960 0.001 0.000 0.252 83 G HA3 -0.256 3.704 3.960 0.001 0.000 0.252 83 G C 0.587 175.481 174.900 -0.009 0.000 1.024 83 G CA 0.376 45.463 45.100 -0.022 0.000 0.755 83 G HN 0.338 nan 8.290 nan 0.000 0.507 84 V N -3.105 116.809 119.914 0.001 0.000 3.177 84 V HA 0.480 4.601 4.120 0.001 0.000 0.342 84 V C 1.712 177.794 176.094 -0.021 0.000 1.379 84 V CA 0.916 63.218 62.300 0.004 0.000 1.191 84 V CB 0.204 32.048 31.823 0.035 0.000 1.167 84 V HN 0.281 nan 8.190 nan 0.000 0.471 85 E N 2.772 122.943 120.200 -0.049 0.000 2.065 85 E HA -0.282 4.069 4.350 0.001 0.000 0.201 85 E C 1.894 178.565 176.600 0.119 0.000 1.016 85 E CA 2.278 58.674 56.400 -0.007 0.000 0.818 85 E CB -0.357 29.316 29.700 -0.045 0.000 0.749 85 E HN 0.917 nan 8.360 nan 0.000 0.453 86 D N 0.187 120.635 120.400 0.081 0.000 2.350 86 D HA -0.162 4.478 4.640 0.001 0.000 0.216 86 D C 1.347 177.683 176.300 0.061 0.000 0.968 86 D CA 0.859 54.912 54.000 0.088 0.000 0.894 86 D CB 0.024 40.862 40.800 0.063 0.000 0.909 86 D HN 0.046 nan 8.370 nan 0.000 0.520 87 K N 0.191 120.605 120.400 0.022 0.000 2.242 87 K HA 0.027 4.348 4.320 0.001 0.000 0.200 87 K C 2.078 178.643 176.600 -0.057 0.000 1.050 87 K CA 0.740 57.016 56.287 -0.017 0.000 0.981 87 K CB 0.359 32.835 32.500 -0.041 0.000 0.795 87 K HN 0.228 nan 8.250 nan 0.000 0.477 88 V N -3.072 116.792 119.914 -0.084 0.000 3.661 88 V HA 0.105 4.225 4.120 0.001 0.000 0.271 88 V C 1.430 177.519 176.094 -0.009 0.000 1.315 88 V CA 0.466 62.662 62.300 -0.173 0.000 1.072 88 V CB 0.102 31.608 31.823 -0.529 0.000 0.830 88 V HN 0.000 nan 8.190 nan 0.000 0.443 89 T N 1.812 116.488 114.554 0.203 0.000 2.607 89 T HA -0.184 4.166 4.350 0.001 0.000 0.267 89 T C 1.954 176.842 174.700 0.314 0.000 1.049 89 T CA 2.378 64.700 62.100 0.370 0.000 1.162 89 T CB -0.373 68.732 68.868 0.396 0.000 0.863 89 T HN 0.372 nan 8.240 nan 0.000 0.424 90 V N 2.245 122.308 119.914 0.247 0.000 2.295 90 V HA -0.093 4.027 4.120 0.001 0.000 0.246 90 V C -0.516 175.640 176.094 0.103 0.000 1.049 90 V CA 1.674 64.116 62.300 0.238 0.000 1.024 90 V CB -1.519 30.419 31.823 0.190 0.000 0.648 90 V HN 0.359 nan 8.190 nan 0.000 0.447 91 P HA -0.147 nan 4.420 nan 0.000 0.217 91 P C 1.861 179.071 177.300 -0.150 0.000 1.148 91 P CA 1.457 64.519 63.100 -0.064 0.000 0.828 91 P CB -0.033 31.605 31.700 -0.103 0.000 0.783 92 L N -3.237 117.824 121.223 -0.270 0.000 2.109 92 L HA -0.113 4.227 4.340 0.001 0.000 0.207 92 L C 2.269 178.873 176.870 -0.442 0.000 1.086 92 L CA 1.118 55.624 54.840 -0.556 0.000 0.760 92 L CB -0.759 40.563 42.059 -1.227 0.000 0.910 92 L HN -0.085 nan 8.230 nan 0.000 0.437 93 F N 0.823 120.636 119.950 -0.228 0.000 2.102 93 F HA -0.197 4.331 4.527 0.001 0.000 0.298 93 F C 2.573 178.082 175.800 -0.485 0.000 1.105 93 F CA 1.418 59.215 58.000 -0.338 0.000 1.239 93 F CB -0.361 38.263 39.000 -0.627 0.000 0.991 93 F HN 0.083 nan 8.300 nan 0.000 0.474 94 E N -0.587 119.538 120.200 -0.125 0.000 2.072 94 E HA -0.144 4.207 4.350 0.001 0.000 0.191 94 E C 2.575 179.157 176.600 -0.031 0.000 0.985 94 E CA 0.972 57.357 56.400 -0.026 0.000 0.801 94 E CB -0.711 29.015 29.700 0.044 0.000 0.750 94 E HN 0.459 nan 8.360 nan 0.000 0.452 95 G N 0.976 109.725 108.800 -0.085 0.000 2.442 95 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 95 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 95 G C 1.718 176.561 174.900 -0.095 0.000 1.141 95 G CA 0.834 45.880 45.100 -0.091 0.000 0.763 95 G HN 0.111 nan 8.290 nan 0.000 0.554 96 V N 0.041 119.865 119.914 -0.149 0.000 2.302 96 V HA -0.122 3.998 4.120 0.001 0.000 0.243 96 V C 2.790 178.852 176.094 -0.053 0.000 1.036 96 V CA 2.098 64.290 62.300 -0.180 0.000 1.020 96 V CB -0.433 31.159 31.823 -0.386 0.000 0.657 96 V HN 0.391 nan 8.190 nan 0.000 0.453 97 Q N -0.588 119.220 119.800 0.012 0.000 2.226 97 Q HA -0.038 4.302 4.340 0.001 0.000 0.199 97 Q C 2.174 178.267 176.000 0.156 0.000 0.945 97 Q CA 0.893 56.775 55.803 0.131 0.000 0.861 97 Q CB 0.148 29.040 28.738 0.257 0.000 0.953 97 Q HN 0.515 nan 8.270 nan 0.000 0.490 98 K N 0.517 121.014 120.400 0.162 0.000 2.057 98 K HA -0.058 4.262 4.320 0.001 0.000 0.209 98 K C 2.216 178.867 176.600 0.085 0.000 1.028 98 K CA 1.593 57.972 56.287 0.153 0.000 0.950 98 K CB -0.051 32.576 32.500 0.211 0.000 0.784 98 K HN 0.179 nan 8.250 nan 0.000 0.448 99 T N -0.907 113.683 114.554 0.060 0.000 2.995 99 T HA -0.062 4.289 4.350 0.001 0.000 0.269 99 T C 0.375 175.090 174.700 0.025 0.000 1.091 99 T CA 0.747 62.868 62.100 0.035 0.000 1.128 99 T CB -0.257 68.623 68.868 0.019 0.000 0.891 99 T HN 0.440 nan 8.240 nan 0.000 0.492 100 Q N 1.003 120.816 119.800 0.022 0.000 2.453 100 Q HA -0.167 4.174 4.340 0.001 0.000 0.294 100 Q C 0.671 176.674 176.000 0.006 0.000 1.295 100 Q CA 0.841 56.655 55.803 0.019 0.000 0.853 100 Q CB -2.332 26.430 28.738 0.040 0.000 1.193 100 Q HN 0.888 nan 8.270 nan 0.000 0.461 101 T N -3.318 111.229 114.554 -0.012 0.000 3.086 101 T HA 0.318 4.668 4.350 0.001 0.000 0.250 101 T C 0.657 175.339 174.700 -0.030 0.000 1.074 101 T CA -0.084 62.005 62.100 -0.019 0.000 0.988 101 T CB 0.341 69.194 68.868 -0.025 0.000 0.988 101 T HN 0.327 nan 8.240 nan 0.000 0.530 102 I N 2.480 123.026 120.570 -0.041 0.000 2.330 102 I HA 0.428 4.598 4.170 0.001 0.000 0.286 102 I C 0.662 176.775 176.117 -0.008 0.000 1.025 102 I CA -0.842 60.429 61.300 -0.049 0.000 1.197 102 I CB 1.169 39.105 38.000 -0.106 0.000 1.358 102 I HN -0.039 nan 8.210 nan 0.000 0.467 103 R N 3.114 123.623 120.500 0.014 0.000 2.469 103 R HA 0.271 4.611 4.340 0.001 0.000 0.250 103 R C 0.208 176.543 176.300 0.058 0.000 0.909 103 R CA 0.103 56.233 56.100 0.049 0.000 1.050 103 R CB 0.619 30.942 30.300 0.038 0.000 1.256 103 R HN 0.665 nan 8.270 nan 0.000 0.550 104 S N -1.996 113.726 115.700 0.035 0.000 2.643 104 S HA 0.560 5.031 4.470 0.001 0.000 0.270 104 S C 0.734 175.342 174.600 0.014 0.000 1.166 104 S CA -0.209 58.013 58.200 0.036 0.000 0.815 104 S CB 1.269 64.480 63.200 0.018 0.000 1.139 104 S HN -0.044 nan 8.310 nan 0.000 0.472 105 A N 1.611 124.438 122.820 0.012 0.000 1.917 105 A HA -0.027 4.294 4.320 0.001 0.000 0.219 105 A C 2.170 179.686 177.584 -0.114 0.000 1.182 105 A CA 2.550 54.568 52.037 -0.032 0.000 0.633 105 A CB -1.748 17.228 19.000 -0.040 0.000 0.819 105 A HN 1.126 nan 8.150 nan 0.000 0.448 106 S N 0.416 116.054 115.700 -0.103 0.000 2.383 106 S HA -0.163 4.307 4.470 0.001 0.000 0.229 106 S C 1.452 175.981 174.600 -0.119 0.000 1.030 106 S CA 1.355 59.480 58.200 -0.125 0.000 1.002 106 S CB -0.448 62.699 63.200 -0.089 0.000 0.829 106 S HN 0.639 nan 8.310 nan 0.000 0.467 107 D N 1.385 121.736 120.400 -0.082 0.000 2.219 107 D HA 0.013 4.653 4.640 0.001 0.000 0.205 107 D C 1.799 178.048 176.300 -0.086 0.000 0.970 107 D CA 0.694 54.648 54.000 -0.075 0.000 0.851 107 D CB -0.236 40.533 40.800 -0.051 0.000 0.943 107 D HN 0.404 nan 8.370 nan 0.000 0.488 108 I N 0.749 121.272 120.570 -0.078 0.000 2.202 108 I HA -0.221 3.949 4.170 0.001 0.000 0.242 108 I C 2.690 178.757 176.117 -0.084 0.000 1.091 108 I CA 0.713 61.995 61.300 -0.029 0.000 1.368 108 I CB -0.231 37.797 38.000 0.047 0.000 1.058 108 I HN -0.111 nan 8.210 nan 0.000 0.410 109 R N 1.244 121.561 120.500 -0.306 0.000 2.096 109 R HA -0.231 4.110 4.340 0.001 0.000 0.240 109 R C 1.888 177.960 176.300 -0.380 0.000 1.139 109 R CA 2.184 57.872 56.100 -0.687 0.000 0.952 109 R CB -0.259 29.714 30.300 -0.546 0.000 0.854 109 R HN 0.327 nan 8.270 nan 0.000 0.436 110 D N -0.164 120.112 120.400 -0.206 0.000 2.149 110 D HA -0.145 4.495 4.640 0.001 0.000 0.198 110 D C 1.941 178.188 176.300 -0.089 0.000 0.990 110 D CA 1.320 55.242 54.000 -0.128 0.000 0.839 110 D CB -0.143 40.599 40.800 -0.096 0.000 0.948 110 D HN 0.144 nan 8.370 nan 0.000 0.460 111 V N 0.778 120.651 119.914 -0.068 0.000 2.287 111 V HA -0.259 3.862 4.120 0.001 0.000 0.248 111 V C 2.234 178.270 176.094 -0.097 0.000 1.053 111 V CA 1.438 63.686 62.300 -0.086 0.000 1.027 111 V CB -0.654 31.099 31.823 -0.116 0.000 0.646 111 V HN 0.049 nan 8.190 nan 0.000 0.447 112 F N -0.227 119.598 119.950 -0.207 0.000 2.102 112 F HA -0.133 4.394 4.527 0.001 0.000 0.298 112 F C 2.228 177.954 175.800 -0.124 0.000 1.105 112 F CA 1.651 59.559 58.000 -0.152 0.000 1.239 112 F CB -0.656 38.214 39.000 -0.217 0.000 0.991 112 F HN 0.044 nan 8.300 nan 0.000 0.474 113 I N -0.045 120.534 120.570 0.015 0.000 2.208 113 I HA -0.345 3.826 4.170 0.001 0.000 0.245 113 I C 2.131 178.239 176.117 -0.014 0.000 1.097 113 I CA 1.441 62.734 61.300 -0.012 0.000 1.363 113 I CB -0.558 37.407 38.000 -0.058 0.000 1.051 113 I HN 0.229 nan 8.210 nan 0.000 0.413 114 N N 0.777 119.457 118.700 -0.034 0.000 2.381 114 N HA -0.092 4.648 4.740 0.001 0.000 0.182 114 N C 1.654 177.144 175.510 -0.034 0.000 1.025 114 N CA 1.198 54.227 53.050 -0.036 0.000 0.888 114 N CB 0.056 38.515 38.487 -0.046 0.000 0.965 114 N HN 0.332 nan 8.380 nan 0.000 0.438 115 A N 0.075 122.869 122.820 -0.043 0.000 2.218 115 A HA 0.336 4.657 4.320 0.001 0.000 0.209 115 A C 1.495 179.073 177.584 -0.011 0.000 1.168 115 A CA 0.933 52.943 52.037 -0.045 0.000 0.804 115 A CB 0.091 19.031 19.000 -0.099 0.000 0.834 115 A HN 0.325 nan 8.150 nan 0.000 0.482 116 G N -1.598 107.207 108.800 0.007 0.000 2.192 116 G HA2 -0.133 3.828 3.960 0.001 0.000 0.193 116 G HA3 -0.133 3.828 3.960 0.001 0.000 0.193 116 G C -0.142 174.786 174.900 0.047 0.000 0.999 116 G CA -0.058 45.055 45.100 0.022 0.000 0.659 116 G HN 0.257 nan 8.290 nan 0.000 0.503 117 I N 1.987 122.604 120.570 0.078 0.000 2.395 117 I HA 0.579 4.749 4.170 0.001 0.000 0.289 117 I C 1.011 177.185 176.117 0.095 0.000 1.023 117 I CA 0.097 61.470 61.300 0.122 0.000 1.350 117 I CB 1.029 39.173 38.000 0.240 0.000 1.409 117 I HN 0.363 nan 8.210 nan 0.000 0.507 118 K N 4.435 124.885 120.400 0.083 0.000 2.350 118 K HA 0.422 4.742 4.320 0.001 0.000 0.279 118 K C 1.329 177.977 176.600 0.080 0.000 1.027 118 K CA 0.187 56.511 56.287 0.062 0.000 0.969 118 K CB -0.298 32.232 32.500 0.050 0.000 0.954 118 K HN 0.915 nan 8.250 nan 0.000 0.474 119 G N 1.050 109.879 108.800 0.049 0.000 2.440 119 G HA2 -0.252 3.708 3.960 0.001 0.000 0.218 119 G HA3 -0.252 3.708 3.960 0.001 0.000 0.218 119 G C 1.363 176.314 174.900 0.085 0.000 1.154 119 G CA 1.232 46.364 45.100 0.052 0.000 0.767 119 G HN 0.857 nan 8.290 nan 0.000 0.552 120 E N 0.262 120.497 120.200 0.057 0.000 2.077 120 E HA -0.060 4.291 4.350 0.001 0.000 0.193 120 E C 2.278 178.914 176.600 0.060 0.000 0.989 120 E CA 1.276 57.705 56.400 0.048 0.000 0.800 120 E CB -0.194 29.525 29.700 0.032 0.000 0.746 120 E HN 0.508 nan 8.360 nan 0.000 0.452 121 E N -0.279 119.965 120.200 0.074 0.000 2.072 121 E HA -0.201 4.150 4.350 0.001 0.000 0.191 121 E C 1.883 178.534 176.600 0.085 0.000 0.985 121 E CA 1.021 57.464 56.400 0.073 0.000 0.801 121 E CB -0.424 29.324 29.700 0.080 0.000 0.750 121 E HN 0.426 nan 8.360 nan 0.000 0.452 122 Y N 1.277 121.573 120.300 -0.007 0.000 2.145 122 Y HA -0.216 4.334 4.550 0.001 0.000 0.286 122 Y C 1.721 177.608 175.900 -0.022 0.000 1.145 122 Y CA 2.347 60.416 58.100 -0.052 0.000 1.148 122 Y CB -0.266 38.128 38.460 -0.110 0.000 0.981 122 Y HN 0.079 nan 8.280 nan 0.000 0.507 123 D N 0.174 120.620 120.400 0.076 0.000 2.117 123 D HA -0.191 4.450 4.640 0.001 0.000 0.197 123 D C 2.260 178.564 176.300 0.007 0.000 0.987 123 D CA 1.488 55.492 54.000 0.006 0.000 0.829 123 D CB -0.599 40.222 40.800 0.034 0.000 0.961 123 D HN 0.508 nan 8.370 nan 0.000 0.460 124 A N 1.061 123.885 122.820 0.008 0.000 1.898 124 A HA 0.008 4.329 4.320 0.001 0.000 0.216 124 A C 2.326 179.901 177.584 -0.015 0.000 1.181 124 A CA 2.040 54.082 52.037 0.008 0.000 0.620 124 A CB -0.612 18.395 19.000 0.013 0.000 0.819 124 A HN 0.235 nan 8.150 nan 0.000 0.442 125 A N -1.207 121.578 122.820 -0.058 0.000 1.898 125 A HA -0.175 4.145 4.320 0.001 0.000 0.216 125 A C 2.091 179.593 177.584 -0.136 0.000 1.181 125 A CA 1.325 53.301 52.037 -0.101 0.000 0.620 125 A CB -0.962 17.959 19.000 -0.133 0.000 0.819 125 A HN 0.840 nan 8.150 nan 0.000 0.442 126 W N 1.283 122.339 121.300 -0.407 0.000 2.321 126 W HA -0.170 4.491 4.660 0.001 0.000 0.306 126 W C 0.756 177.146 176.519 -0.214 0.000 1.217 126 W CA 1.981 59.085 57.345 -0.402 0.000 1.257 126 W CB -0.258 28.898 29.460 -0.506 0.000 1.145 126 W HN 0.385 nan 8.180 nan 0.000 0.509 127 N N 0.850 119.575 118.700 0.042 0.000 2.270 127 N HA -0.053 4.687 4.740 0.001 0.000 0.198 127 N C 0.473 175.968 175.510 -0.025 0.000 1.117 127 N CA 0.635 53.690 53.050 0.009 0.000 0.845 127 N CB 0.222 38.761 38.487 0.087 0.000 0.980 127 N HN -0.031 nan 8.380 nan 0.000 0.486 128 S N -0.105 115.563 115.700 -0.053 0.000 2.593 128 S HA 0.084 4.555 4.470 0.001 0.000 0.269 128 S C 1.105 175.706 174.600 0.002 0.000 1.334 128 S CA -0.675 57.518 58.200 -0.011 0.000 1.015 128 S CB 0.744 63.927 63.200 -0.028 0.000 0.912 128 S HN 0.178 nan 8.310 nan 0.000 0.541 129 F N 2.394 122.300 119.950 -0.073 0.000 2.186 129 F HA -0.016 4.511 4.527 0.001 0.000 0.299 129 F C 1.866 177.618 175.800 -0.080 0.000 1.090 129 F CA 1.317 59.275 58.000 -0.070 0.000 1.307 129 F CB -0.714 38.256 39.000 -0.050 0.000 1.019 129 F HN 0.432 nan 8.300 nan 0.000 0.489 130 V N -0.349 119.463 119.914 -0.171 0.000 2.332 130 V HA -0.305 3.816 4.120 0.001 0.000 0.248 130 V C 2.429 178.345 176.094 -0.296 0.000 1.055 130 V CA 1.747 63.894 62.300 -0.256 0.000 1.038 130 V CB -1.031 30.730 31.823 -0.104 0.000 0.651 130 V HN 0.280 nan 8.190 nan 0.000 0.450 131 V N 0.164 119.929 119.914 -0.248 0.000 2.307 131 V HA -0.212 3.909 4.120 0.001 0.000 0.245 131 V C 2.962 178.868 176.094 -0.313 0.000 1.045 131 V CA 2.428 64.561 62.300 -0.278 0.000 1.024 131 V CB -1.018 30.621 31.823 -0.306 0.000 0.651 131 V HN 0.658 nan 8.190 nan 0.000 0.449 132 K N -0.521 119.696 120.400 -0.306 0.000 2.147 132 K HA -0.222 4.098 4.320 0.001 0.000 0.205 132 K C 2.392 178.808 176.600 -0.306 0.000 1.049 132 K CA 1.996 58.120 56.287 -0.273 0.000 0.936 132 K CB -1.138 31.255 32.500 -0.178 0.000 0.722 132 K HN 0.457 nan 8.250 nan 0.000 0.446 133 S N 0.041 115.470 115.700 -0.452 0.000 2.355 133 S HA -0.023 4.447 4.470 0.001 0.000 0.222 133 S C 2.083 176.504 174.600 -0.299 0.000 1.031 133 S CA 1.152 59.080 58.200 -0.453 0.000 0.993 133 S CB -0.289 62.492 63.200 -0.700 0.000 0.859 133 S HN 0.500 nan 8.310 nan 0.000 0.453 134 L N 1.045 122.098 121.223 -0.284 0.000 2.079 134 L HA -0.079 4.262 4.340 0.001 0.000 0.210 134 L C 2.440 179.164 176.870 -0.242 0.000 1.081 134 L CA 0.931 55.628 54.840 -0.238 0.000 0.752 134 L CB -0.486 41.448 42.059 -0.209 0.000 0.896 134 L HN 0.236 nan 8.230 nan 0.000 0.433 135 V N -0.177 119.601 119.914 -0.226 0.000 2.343 135 V HA -0.286 3.835 4.120 0.001 0.000 0.247 135 V C 2.688 178.686 176.094 -0.160 0.000 1.051 135 V CA 1.800 63.989 62.300 -0.186 0.000 1.036 135 V CB -0.730 30.973 31.823 -0.199 0.000 0.654 135 V HN 0.493 nan 8.190 nan 0.000 0.451 136 A N -1.181 121.543 122.820 -0.161 0.000 1.930 136 A HA -0.287 4.033 4.320 0.001 0.000 0.217 136 A C 2.196 179.710 177.584 -0.117 0.000 1.175 136 A CA 1.994 53.960 52.037 -0.118 0.000 0.627 136 A CB -0.492 18.442 19.000 -0.110 0.000 0.815 136 A HN 0.582 nan 8.150 nan 0.000 0.443 137 Q N -0.667 119.034 119.800 -0.165 0.000 2.050 137 Q HA -0.247 4.093 4.340 0.001 0.000 0.202 137 Q C 2.330 178.182 176.000 -0.247 0.000 0.980 137 Q CA 1.958 57.658 55.803 -0.173 0.000 0.840 137 Q CB -0.154 28.460 28.738 -0.205 0.000 0.898 137 Q HN 0.797 nan 8.270 nan 0.000 0.424 138 Q N -0.083 119.470 119.800 -0.411 0.000 2.084 138 Q HA -0.204 4.137 4.340 0.001 0.000 0.202 138 Q C 1.895 177.890 176.000 -0.009 0.000 0.978 138 Q CA 1.509 57.067 55.803 -0.408 0.000 0.844 138 Q CB -0.005 28.541 28.738 -0.319 0.000 0.898 138 Q HN 0.455 nan 8.270 nan 0.000 0.426 139 E N 0.838 121.021 120.200 -0.029 0.000 2.072 139 E HA -0.179 4.171 4.350 0.001 0.000 0.191 139 E C 1.946 178.568 176.600 0.037 0.000 0.985 139 E CA 0.797 57.209 56.400 0.019 0.000 0.801 139 E CB -0.038 29.657 29.700 -0.009 0.000 0.750 139 E HN 0.192 nan 8.360 nan 0.000 0.452 140 K N 1.040 121.452 120.400 0.020 0.000 2.026 140 K HA -0.137 4.183 4.320 0.001 0.000 0.208 140 K C 2.233 178.879 176.600 0.076 0.000 1.048 140 K CA 1.128 57.434 56.287 0.031 0.000 0.929 140 K CB -0.138 32.371 32.500 0.015 0.000 0.713 140 K HN 0.073 nan 8.250 nan 0.000 0.439 141 A N 1.208 124.121 122.820 0.155 0.000 1.917 141 A HA -0.203 4.118 4.320 0.001 0.000 0.219 141 A C 2.341 180.091 177.584 0.276 0.000 1.182 141 A CA 2.252 54.466 52.037 0.296 0.000 0.633 141 A CB -0.905 18.431 19.000 0.559 0.000 0.819 141 A HN 0.531 nan 8.150 nan 0.000 0.448 142 A N -0.474 122.465 122.820 0.198 0.000 1.898 142 A HA 0.228 4.549 4.320 0.001 0.000 0.216 142 A C 2.523 180.043 177.584 -0.106 0.000 1.181 142 A CA 1.972 53.906 52.037 -0.172 0.000 0.620 142 A CB -1.029 17.866 19.000 -0.175 0.000 0.819 142 A HN 1.100 nan 8.150 nan 0.000 0.442 143 A N 0.228 123.035 122.820 -0.023 0.000 1.883 143 A HA -0.214 4.106 4.320 0.001 0.000 0.217 143 A C 1.765 179.326 177.584 -0.039 0.000 1.186 143 A CA 1.977 53.999 52.037 -0.025 0.000 0.624 143 A CB -0.678 18.319 19.000 -0.004 0.000 0.822 143 A HN 0.444 nan 8.150 nan 0.000 0.444 144 D N -0.385 119.999 120.400 -0.027 0.000 2.149 144 D HA -0.126 4.514 4.640 0.001 0.000 0.198 144 D C 1.887 178.140 176.300 -0.078 0.000 0.990 144 D CA 1.958 55.935 54.000 -0.037 0.000 0.839 144 D CB -0.293 40.498 40.800 -0.015 0.000 0.948 144 D HN 0.491 nan 8.370 nan 0.000 0.460 145 V N -2.454 117.374 119.914 -0.144 0.000 3.596 145 V HA 0.149 4.269 4.120 0.001 0.000 0.289 145 V C 0.222 176.247 176.094 -0.113 0.000 1.336 145 V CA -0.166 62.005 62.300 -0.214 0.000 1.137 145 V CB -0.752 30.707 31.823 -0.606 0.000 0.966 145 V HN 0.085 nan 8.190 nan 0.000 0.428 146 Q N 0.041 119.787 119.800 -0.090 0.000 2.439 146 Q HA -0.213 4.128 4.340 0.001 0.000 0.325 146 Q C -0.085 175.878 176.000 -0.062 0.000 1.372 146 Q CA 0.537 56.301 55.803 -0.064 0.000 0.909 146 Q CB -1.410 27.306 28.738 -0.036 0.000 1.167 146 Q HN 0.650 nan 8.270 nan 0.000 0.418 147 L N -0.134 121.028 121.223 -0.102 0.000 2.584 147 L HA 0.073 4.414 4.340 0.001 0.000 0.272 147 L C 1.545 178.318 176.870 -0.161 0.000 1.195 147 L CA 1.978 56.773 54.840 -0.075 0.000 0.920 147 L CB 0.579 42.532 42.059 -0.176 0.000 1.173 147 L HN 0.364 nan 8.230 nan 0.000 0.489 148 R N 3.974 124.399 120.500 -0.124 0.000 2.128 148 R HA 0.555 4.896 4.340 0.001 0.000 0.211 148 R C 0.859 176.956 176.300 -0.338 0.000 1.067 148 R CA 0.895 56.852 56.100 -0.238 0.000 1.010 148 R CB -0.824 29.408 30.300 -0.113 0.000 0.922 148 R HN 0.877 nan 8.270 nan 0.000 0.457 149 G N -1.637 107.110 108.800 -0.087 0.000 2.645 149 G HA2 0.548 4.509 3.960 0.001 0.000 0.292 149 G HA3 0.548 4.509 3.960 0.001 0.000 0.292 149 G C -1.193 173.856 174.900 0.247 0.000 1.415 149 G CA 0.273 45.424 45.100 0.085 0.000 0.785 149 G HN 1.029 nan 8.290 nan 0.000 0.483 150 V N -2.395 117.668 119.914 0.248 0.000 3.078 150 V HA 0.905 5.025 4.120 0.001 0.000 0.311 150 V C -2.490 173.653 176.094 0.080 0.000 1.138 150 V CA -2.098 60.313 62.300 0.186 0.000 1.007 150 V CB 1.786 33.699 31.823 0.150 0.000 1.045 150 V HN 0.787 nan 8.190 nan 0.000 0.432 151 P HA 0.644 nan 4.420 nan 0.000 0.272 151 P C -0.617 176.801 177.300 0.196 0.000 1.230 151 P CA 0.014 63.179 63.100 0.109 0.000 0.788 151 P CB 1.472 33.136 31.700 -0.060 0.000 0.949 152 A N 1.951 124.948 122.820 0.295 0.000 2.574 152 A HA 0.703 5.023 4.320 0.001 0.000 0.297 152 A C -1.218 176.515 177.584 0.249 0.000 1.062 152 A CA -0.659 51.512 52.037 0.224 0.000 0.686 152 A CB 1.707 20.856 19.000 0.248 0.000 1.285 152 A HN 0.610 nan 8.150 nan 0.000 0.403 153 M N 1.836 121.424 119.600 -0.020 0.000 2.326 153 M HA 0.760 5.240 4.480 0.001 0.000 0.292 153 M C -2.230 173.918 176.300 -0.254 0.000 1.081 153 M CA -0.399 54.927 55.300 0.044 0.000 0.919 153 M CB 1.388 34.082 32.600 0.157 0.000 1.634 153 M HN 0.628 nan 8.290 nan 0.000 0.451 154 F N 3.223 123.267 119.950 0.157 0.000 2.532 154 F HA 0.712 5.239 4.527 0.001 0.000 0.321 154 F C -0.524 175.321 175.800 0.074 0.000 1.089 154 F CA -0.876 57.202 58.000 0.130 0.000 0.926 154 F CB 1.989 41.082 39.000 0.155 0.000 1.168 154 F HN 0.165 nan 8.300 nan 0.000 0.459 155 V N 2.744 122.800 119.914 0.238 0.000 2.448 155 V HA 0.294 4.415 4.120 0.001 0.000 0.295 155 V C -0.005 176.165 176.094 0.126 0.000 1.025 155 V CA -1.173 61.216 62.300 0.148 0.000 0.859 155 V CB 1.344 33.233 31.823 0.110 0.000 0.988 155 V HN 0.856 nan 8.190 nan 0.000 0.431 156 N N 3.557 122.298 118.700 0.068 0.000 2.678 156 N HA -0.243 4.497 4.740 0.001 0.000 0.249 156 N C 1.346 176.846 175.510 -0.017 0.000 1.119 156 N CA 1.554 54.614 53.050 0.018 0.000 0.718 156 N CB -0.983 37.510 38.487 0.011 0.000 1.060 156 N HN 1.559 nan 8.380 nan 0.000 0.552 157 G N -1.920 106.898 108.800 0.029 0.000 2.186 157 G HA2 -0.378 3.582 3.960 0.001 0.000 0.266 157 G HA3 -0.378 3.582 3.960 0.001 0.000 0.266 157 G C 1.001 175.872 174.900 -0.050 0.000 0.982 157 G CA 2.135 47.240 45.100 0.007 0.000 0.670 157 G HN 0.981 nan 8.290 nan 0.000 0.533 158 K N -1.665 118.630 120.400 -0.175 0.000 2.367 158 K HA 0.627 4.948 4.320 0.001 0.000 0.198 158 K C 0.645 176.986 176.600 -0.432 0.000 1.132 158 K CA 1.163 57.193 56.287 -0.429 0.000 0.941 158 K CB 0.312 32.324 32.500 -0.813 0.000 1.052 158 K HN 0.584 nan 8.250 nan 0.000 0.507 159 Y N 0.264 120.657 120.300 0.154 0.000 2.487 159 Y HA 0.585 5.135 4.550 0.001 0.000 0.337 159 Y C 0.133 176.140 175.900 0.180 0.000 1.076 159 Y CA -1.497 56.715 58.100 0.186 0.000 1.115 159 Y CB 2.103 40.608 38.460 0.075 0.000 1.235 159 Y HN 0.235 nan 8.280 nan 0.000 0.468 160 Q N 2.178 122.160 119.800 0.304 0.000 2.310 160 Q HA 0.477 4.818 4.340 0.001 0.000 0.270 160 Q C -1.815 174.198 176.000 0.021 0.000 1.025 160 Q CA -0.998 54.801 55.803 -0.007 0.000 0.772 160 Q CB 1.393 30.064 28.738 -0.112 0.000 1.253 160 Q HN 0.731 nan 8.270 nan 0.000 0.450 161 L N 3.490 124.660 121.223 -0.089 0.000 2.490 161 L HA 0.121 4.461 4.340 0.001 0.000 0.274 161 L C 0.120 176.988 176.870 -0.004 0.000 1.201 161 L CA 0.618 55.408 54.840 -0.083 0.000 0.869 161 L CB 0.255 42.132 42.059 -0.304 0.000 1.123 161 L HN 0.585 nan 8.230 nan 0.000 0.484 162 N N 4.244 122.973 118.700 0.048 0.000 2.800 162 N HA 0.328 5.069 4.740 0.001 0.000 0.240 162 N C -1.909 173.696 175.510 0.157 0.000 1.096 162 N CA -1.670 51.434 53.050 0.090 0.000 0.877 162 N CB 1.083 39.606 38.487 0.059 0.000 1.138 162 N HN 0.248 nan 8.380 nan 0.000 0.509 163 P HA -0.214 nan 4.420 nan 0.000 0.221 163 P C 0.954 178.459 177.300 0.341 0.000 1.145 163 P CA 0.991 64.363 63.100 0.453 0.000 0.795 163 P CB 0.453 32.568 31.700 0.692 0.000 0.775 164 Q N 0.452 120.376 119.800 0.207 0.000 2.224 164 Q HA -0.049 4.292 4.340 0.001 0.000 0.203 164 Q C 1.810 177.878 176.000 0.115 0.000 0.970 164 Q CA 1.456 57.337 55.803 0.130 0.000 0.865 164 Q CB -0.669 28.120 28.738 0.085 0.000 0.922 164 Q HN 0.187 nan 8.270 nan 0.000 0.445 165 G N 0.119 108.993 108.800 0.123 0.000 3.314 165 G HA2 0.236 4.196 3.960 0.001 0.000 0.238 165 G HA3 0.236 4.196 3.960 0.001 0.000 0.238 165 G C -0.013 174.965 174.900 0.129 0.000 1.184 165 G CA -0.347 44.810 45.100 0.096 0.000 0.806 165 G HN 0.141 nan 8.290 nan 0.000 0.536 166 M N -0.204 119.516 119.600 0.199 0.000 2.705 166 M HA 0.270 4.750 4.480 0.001 0.000 0.311 166 M C -0.663 175.784 176.300 0.246 0.000 1.214 166 M CA -0.801 54.652 55.300 0.255 0.000 0.920 166 M CB 2.009 34.848 32.600 0.399 0.000 1.687 166 M HN -0.100 nan 8.290 nan 0.000 0.481 167 D N 1.216 121.757 120.400 0.235 0.000 2.348 167 D HA 0.031 4.671 4.640 0.001 0.000 0.259 167 D C 0.161 176.584 176.300 0.205 0.000 1.296 167 D CA 0.311 54.415 54.000 0.172 0.000 0.931 167 D CB 0.841 41.719 40.800 0.130 0.000 1.067 167 D HN 0.578 nan 8.370 nan 0.000 0.503 168 T N 1.534 116.123 114.554 0.058 0.000 3.081 168 T HA -0.064 4.286 4.350 0.001 0.000 0.255 168 T C 2.083 176.744 174.700 -0.065 0.000 1.113 168 T CA 0.069 62.099 62.100 -0.116 0.000 1.082 168 T CB 0.227 68.986 68.868 -0.181 0.000 0.939 168 T HN 0.285 nan 8.240 nan 0.000 0.506 169 S N 2.169 117.867 115.700 -0.003 0.000 2.368 169 S HA -0.117 4.354 4.470 0.001 0.000 0.226 169 S C 1.124 175.728 174.600 0.007 0.000 1.044 169 S CA 1.048 59.248 58.200 -0.000 0.000 1.062 169 S CB -0.278 62.931 63.200 0.014 0.000 0.931 169 S HN 0.519 nan 8.310 nan 0.000 0.440 170 N N 0.255 118.979 118.700 0.039 0.000 2.443 170 N HA 0.220 4.960 4.740 0.001 0.000 0.269 170 N C 0.434 176.000 175.510 0.093 0.000 0.985 170 N CA -0.317 52.763 53.050 0.049 0.000 0.921 170 N CB 1.036 39.553 38.487 0.049 0.000 1.195 170 N HN -0.033 nan 8.380 nan 0.000 0.492 171 M N 1.631 121.273 119.600 0.069 0.000 2.213 171 M HA -0.086 4.394 4.480 0.001 0.000 0.263 171 M C 0.764 177.158 176.300 0.156 0.000 1.062 171 M CA 1.169 56.541 55.300 0.120 0.000 1.105 171 M CB -0.690 31.941 32.600 0.051 0.000 1.385 171 M HN 0.484 nan 8.290 nan 0.000 0.417 172 D N 0.066 120.520 120.400 0.091 0.000 2.117 172 D HA -0.075 4.565 4.640 0.001 0.000 0.198 172 D C 2.306 178.646 176.300 0.067 0.000 0.982 172 D CA 0.995 55.034 54.000 0.065 0.000 0.828 172 D CB -0.154 40.671 40.800 0.040 0.000 0.967 172 D HN 0.143 nan 8.370 nan 0.000 0.464 173 V N 1.015 120.979 119.914 0.084 0.000 2.358 173 V HA -0.211 3.910 4.120 0.001 0.000 0.246 173 V C 2.148 178.304 176.094 0.103 0.000 1.047 173 V CA 1.140 63.486 62.300 0.077 0.000 1.035 173 V CB -0.549 31.319 31.823 0.075 0.000 0.658 173 V HN 0.081 nan 8.190 nan 0.000 0.452 174 F N 1.042 121.003 119.950 0.018 0.000 2.069 174 F HA -0.216 4.312 4.527 0.001 0.000 0.298 174 F C 2.254 178.074 175.800 0.032 0.000 1.113 174 F CA 2.089 60.108 58.000 0.032 0.000 1.214 174 F CB -0.630 38.378 39.000 0.014 0.000 0.978 174 F HN -0.025 nan 8.300 nan 0.000 0.474 175 V N 0.680 120.520 119.914 -0.123 0.000 2.282 175 V HA -0.340 3.781 4.120 0.001 0.000 0.249 175 V C 2.487 178.477 176.094 -0.173 0.000 1.057 175 V CA 2.184 64.337 62.300 -0.246 0.000 1.032 175 V CB -0.862 30.911 31.823 -0.084 0.000 0.645 175 V HN 0.400 nan 8.190 nan 0.000 0.447 176 Q N -0.440 119.313 119.800 -0.078 0.000 2.167 176 Q HA -0.209 4.132 4.340 0.001 0.000 0.202 176 Q C 2.180 178.159 176.000 -0.035 0.000 0.970 176 Q CA 1.571 57.350 55.803 -0.040 0.000 0.855 176 Q CB -0.407 28.325 28.738 -0.010 0.000 0.911 176 Q HN 0.779 nan 8.270 nan 0.000 0.438 177 Q N -0.576 119.194 119.800 -0.050 0.000 2.119 177 Q HA -0.174 4.167 4.340 0.001 0.000 0.201 177 Q C 1.771 177.737 176.000 -0.058 0.000 0.972 177 Q CA 0.927 56.725 55.803 -0.008 0.000 0.847 177 Q CB -0.061 28.688 28.738 0.018 0.000 0.903 177 Q HN 0.358 nan 8.270 nan 0.000 0.433 178 Y N 0.224 120.316 120.300 -0.347 0.000 2.200 178 Y HA -0.170 4.381 4.550 0.001 0.000 0.290 178 Y C 2.089 177.846 175.900 -0.238 0.000 1.137 178 Y CA 1.631 59.507 58.100 -0.372 0.000 1.163 178 Y CB -0.378 37.691 38.460 -0.650 0.000 0.988 178 Y HN 0.234 nan 8.280 nan 0.000 0.518 179 A N -0.079 122.753 122.820 0.020 0.000 1.898 179 A HA -0.175 4.146 4.320 0.001 0.000 0.216 179 A C 1.928 179.474 177.584 -0.065 0.000 1.181 179 A CA 1.932 53.966 52.037 -0.005 0.000 0.620 179 A CB -0.798 18.197 19.000 -0.008 0.000 0.819 179 A HN 0.495 nan 8.150 nan 0.000 0.442 180 D N -0.492 119.878 120.400 -0.050 0.000 2.144 180 D HA -0.088 4.553 4.640 0.001 0.000 0.199 180 D C 1.957 178.133 176.300 -0.208 0.000 0.984 180 D CA 1.763 55.743 54.000 -0.033 0.000 0.834 180 D CB -0.598 40.259 40.800 0.094 0.000 0.955 180 D HN 0.405 nan 8.370 nan 0.000 0.465 181 T N 0.499 114.850 114.554 -0.339 0.000 2.746 181 T HA -0.081 4.270 4.350 0.001 0.000 0.267 181 T C 2.272 176.702 174.700 -0.450 0.000 1.039 181 T CA 0.667 62.376 62.100 -0.650 0.000 1.142 181 T CB -0.222 68.364 68.868 -0.470 0.000 0.866 181 T HN -0.016 nan 8.240 nan 0.000 0.444 182 V N 1.690 121.411 119.914 -0.321 0.000 2.295 182 V HA -0.177 3.943 4.120 0.001 0.000 0.246 182 V C 2.517 178.503 176.094 -0.180 0.000 1.049 182 V CA 1.699 63.860 62.300 -0.231 0.000 1.024 182 V CB -0.569 31.166 31.823 -0.148 0.000 0.648 182 V HN 0.444 nan 8.190 nan 0.000 0.447 183 K N -0.525 119.792 120.400 -0.139 0.000 2.032 183 K HA -0.276 4.045 4.320 0.001 0.000 0.209 183 K C 2.313 178.843 176.600 -0.116 0.000 1.048 183 K CA 2.248 58.478 56.287 -0.094 0.000 0.927 183 K CB -0.451 32.021 32.500 -0.047 0.000 0.712 183 K HN 0.516 nan 8.250 nan 0.000 0.441 184 Y N 1.547 121.673 120.300 -0.290 0.000 2.165 184 Y HA -0.214 4.337 4.550 0.001 0.000 0.286 184 Y C 1.715 177.413 175.900 -0.338 0.000 1.155 184 Y CA 1.724 59.636 58.100 -0.314 0.000 1.164 184 Y CB -0.210 37.922 38.460 -0.548 0.000 0.978 184 Y HN 0.046 nan 8.280 nan 0.000 0.513 185 L N -0.159 120.760 121.223 -0.506 0.000 2.217 185 L HA -0.138 4.202 4.340 0.001 0.000 0.211 185 L C 2.660 179.349 176.870 -0.302 0.000 1.107 185 L CA 1.197 55.688 54.840 -0.582 0.000 0.783 185 L CB -0.752 41.002 42.059 -0.509 0.000 0.919 185 L HN 0.361 nan 8.230 nan 0.000 0.442 186 S N 0.231 115.809 115.700 -0.203 0.000 2.423 186 S HA -0.184 4.287 4.470 0.001 0.000 0.231 186 S C 1.039 175.574 174.600 -0.109 0.000 1.014 186 S CA 0.698 58.834 58.200 -0.106 0.000 0.965 186 S CB -0.453 62.700 63.200 -0.078 0.000 0.785 186 S HN 0.651 nan 8.310 nan 0.000 0.495 187 E N 0.834 120.933 120.200 -0.168 0.000 2.989 187 E HA 0.559 4.910 4.350 0.001 0.000 0.224 187 E C -0.452 176.023 176.600 -0.208 0.000 1.175 187 E CA -0.694 55.621 56.400 -0.142 0.000 1.300 187 E CB 0.304 29.938 29.700 -0.110 0.000 1.422 187 E HN 0.423 nan 8.360 nan 0.000 0.439 188 K N 0.000 120.293 120.400 -0.179 0.000 2.780 188 K HA 0.000 4.321 4.320 0.001 0.000 0.191 188 K CA 0.000 56.174 56.287 -0.188 0.000 0.838 188 K CB 0.000 32.244 32.500 -0.427 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543