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 2dfj_1_A DATA FIRST_RESID 2 DATA SEQUENCE ATYLIGDVHG CYDELIALLH KVEFTPGKDT LWLTGDLVAR GPGSLDVLRY DATA SEQUENCE VKSLGDSVRL VLGNHDLHLL AVFAGISRNK PKDRLTPLLE APDADELLNW DATA SEQUENCE LRRQPLLQID EEKKLVMAHA GITPQWDLQT AKECARDVEA VLSSDSYPFF DATA SEQUENCE LDAMYGDMPN NWSPELRGLG RLRFITNAFT RMRFCFPNGQ LDMYSKESPE DATA SEQUENCE EAPAPLKPWF AIPGPVAEEY SIAFGHWASL EGKGTPEGIY ALDTGCCWGG DATA SEQUENCE SLTCLRWEDK QYFVQPS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.503 177.584 -0.135 0.000 1.274 2 A CA 0.000 51.979 52.037 -0.097 0.000 0.836 2 A CB 0.000 18.881 19.000 -0.198 0.000 0.831 3 T N 1.642 116.021 114.554 -0.292 0.000 2.791 3 T HA 0.627 4.977 4.350 -0.000 0.000 0.288 3 T C -1.235 173.215 174.700 -0.417 0.000 0.999 3 T CA 0.173 62.161 62.100 -0.186 0.000 0.952 3 T CB 0.108 68.913 68.868 -0.105 0.000 0.938 3 T HN 0.381 nan 8.240 nan 0.000 0.444 4 Y N 2.237 122.598 120.300 0.102 0.000 2.420 4 Y HA 0.697 5.247 4.550 -0.000 0.000 0.334 4 Y C -0.342 175.571 175.900 0.022 0.000 1.094 4 Y CA -1.419 56.706 58.100 0.041 0.000 1.126 4 Y CB 1.227 39.697 38.460 0.017 0.000 1.217 4 Y HN 0.374 nan 8.280 nan 0.000 0.462 5 L N 4.223 125.527 121.223 0.135 0.000 2.406 5 L HA 0.565 4.904 4.340 -0.000 0.000 0.272 5 L C -0.926 176.008 176.870 0.107 0.000 0.980 5 L CA -0.207 54.688 54.840 0.092 0.000 0.831 5 L CB 1.610 43.631 42.059 -0.063 0.000 1.253 5 L HN 0.511 nan 8.230 nan 0.000 0.406 6 I N 1.315 121.947 120.570 0.103 0.000 2.569 6 I HA 0.670 4.840 4.170 -0.000 0.000 0.296 6 I C 0.788 176.945 176.117 0.067 0.000 1.028 6 I CA -0.592 60.752 61.300 0.072 0.000 1.082 6 I CB 2.183 40.198 38.000 0.024 0.000 1.264 6 I HN 0.686 nan 8.210 nan 0.000 0.429 7 G N 2.341 111.174 108.800 0.055 0.000 2.508 7 G HA2 0.150 4.110 3.960 -0.000 0.000 0.278 7 G HA3 0.150 4.110 3.960 -0.000 0.000 0.278 7 G C -0.663 174.243 174.900 0.009 0.000 1.389 7 G CA -0.453 44.670 45.100 0.039 0.000 1.050 7 G HN 0.580 nan 8.290 nan 0.000 0.522 8 D N -0.417 119.977 120.400 -0.009 0.000 2.662 8 D HA 0.127 4.767 4.640 -0.000 0.000 0.237 8 D C 0.256 176.449 176.300 -0.177 0.000 1.154 8 D CA 0.471 54.392 54.000 -0.132 0.000 0.861 8 D CB 0.816 41.521 40.800 -0.158 0.000 1.146 8 D HN 0.011 nan 8.370 nan 0.000 0.518 9 V N 5.258 125.048 119.914 -0.207 0.000 2.184 9 V HA -0.000 4.120 4.120 -0.000 0.000 0.262 9 V C 0.325 176.327 176.094 -0.154 0.000 1.209 9 V CA -0.574 61.655 62.300 -0.118 0.000 1.070 9 V CB -0.196 31.597 31.823 -0.050 0.000 1.244 9 V HN 0.495 nan 8.190 nan 0.000 0.477 10 H N 3.502 122.531 119.070 -0.068 0.000 3.330 10 H HA 0.136 4.691 4.556 -0.000 0.000 0.260 10 H C 1.591 176.880 175.328 -0.065 0.000 1.439 10 H CA 0.824 56.806 56.048 -0.109 0.000 1.540 10 H CB 0.234 29.874 29.762 -0.203 0.000 1.698 10 H HN 0.830 nan 8.280 nan 0.000 0.516 11 G N 2.987 111.822 108.800 0.057 0.000 2.225 11 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.272 11 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.272 11 G C 0.542 175.485 174.900 0.072 0.000 0.996 11 G CA 0.529 45.664 45.100 0.058 0.000 0.710 11 G HN 0.640 nan 8.290 nan 0.000 0.522 12 C N 0.733 120.071 119.300 0.065 0.000 2.484 12 C HA 0.385 4.845 4.460 -0.000 0.000 0.494 12 C C 1.688 176.713 174.990 0.059 0.000 1.052 12 C CA -0.330 58.721 59.018 0.056 0.000 1.307 12 C CB -1.934 25.825 27.740 0.031 0.000 1.464 12 C HN 0.461 nan 8.230 nan 0.000 0.564 13 Y N 2.260 122.539 120.300 -0.035 0.000 2.128 13 Y HA -0.200 4.349 4.550 -0.000 0.000 0.284 13 Y C 1.930 177.772 175.900 -0.096 0.000 1.154 13 Y CA 2.068 60.129 58.100 -0.064 0.000 1.149 13 Y CB -0.100 38.324 38.460 -0.061 0.000 0.976 13 Y HN 0.474 nan 8.280 nan 0.000 0.505 14 D N 0.245 120.579 120.400 -0.110 0.000 2.106 14 D HA -0.203 4.436 4.640 -0.000 0.000 0.191 14 D C 1.974 178.130 176.300 -0.240 0.000 0.997 14 D CA 2.015 55.897 54.000 -0.197 0.000 0.834 14 D CB -0.307 40.471 40.800 -0.037 0.000 0.956 14 D HN 0.478 nan 8.370 nan 0.000 0.448 15 E N -0.025 120.087 120.200 -0.147 0.000 2.110 15 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 15 E C 1.926 178.417 176.600 -0.182 0.000 0.988 15 E CA 0.198 56.526 56.400 -0.120 0.000 0.804 15 E CB -0.207 29.461 29.700 -0.054 0.000 0.745 15 E HN 0.137 nan 8.360 nan 0.000 0.458 16 L N 0.147 121.230 121.223 -0.234 0.000 2.027 16 L HA -0.116 4.223 4.340 -0.000 0.000 0.206 16 L C 1.829 178.459 176.870 -0.400 0.000 1.074 16 L CA 1.484 56.169 54.840 -0.257 0.000 0.745 16 L CB -0.369 41.569 42.059 -0.202 0.000 0.898 16 L HN 0.094 nan 8.230 nan 0.000 0.433 17 I N 0.104 120.302 120.570 -0.620 0.000 2.252 17 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 17 I C 2.610 178.312 176.117 -0.691 0.000 1.102 17 I CA 1.360 62.182 61.300 -0.797 0.000 1.385 17 I CB -1.255 36.156 38.000 -0.981 0.000 1.064 17 I HN 0.320 nan 8.210 nan 0.000 0.414 18 A N -0.026 122.553 122.820 -0.401 0.000 1.873 18 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 18 A C 2.302 179.785 177.584 -0.169 0.000 1.193 18 A CA 2.025 53.944 52.037 -0.197 0.000 0.629 18 A CB -1.137 17.793 19.000 -0.116 0.000 0.826 18 A HN 0.385 nan 8.150 nan 0.000 0.447 19 L N -0.389 120.723 121.223 -0.186 0.000 2.093 19 L HA -0.042 4.298 4.340 -0.000 0.000 0.208 19 L C 2.290 179.021 176.870 -0.231 0.000 1.085 19 L CA 1.484 56.234 54.840 -0.150 0.000 0.755 19 L CB -0.421 41.572 42.059 -0.111 0.000 0.904 19 L HN 0.414 nan 8.230 nan 0.000 0.435 20 L N -1.521 119.520 121.223 -0.303 0.000 2.141 20 L HA -0.203 4.137 4.340 -0.000 0.000 0.209 20 L C 2.569 179.341 176.870 -0.163 0.000 1.094 20 L CA 0.668 55.328 54.840 -0.300 0.000 0.763 20 L CB -0.866 41.013 42.059 -0.301 0.000 0.908 20 L HN 0.377 nan 8.230 nan 0.000 0.437 21 H N -0.053 118.939 119.070 -0.131 0.000 2.389 21 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 21 H C 2.151 177.411 175.328 -0.113 0.000 1.081 21 H CA 1.211 57.200 56.048 -0.098 0.000 1.345 21 H CB -0.091 29.617 29.762 -0.089 0.000 1.393 21 H HN 0.217 nan 8.280 nan 0.000 0.520 22 K N 1.355 121.745 120.400 -0.016 0.000 2.280 22 K HA -0.074 4.246 4.320 -0.000 0.000 0.202 22 K C 1.489 177.988 176.600 -0.169 0.000 1.047 22 K CA 1.083 57.338 56.287 -0.054 0.000 0.942 22 K CB 0.181 32.660 32.500 -0.035 0.000 0.739 22 K HN 0.250 nan 8.250 nan 0.000 0.457 23 V N -2.773 116.957 119.914 -0.306 0.000 3.427 23 V HA 0.222 4.342 4.120 -0.000 0.000 0.305 23 V C -0.401 175.567 176.094 -0.209 0.000 1.412 23 V CA -0.232 61.799 62.300 -0.449 0.000 1.086 23 V CB -0.440 30.808 31.823 -0.959 0.000 0.964 23 V HN 0.295 nan 8.190 nan 0.000 0.439 24 E N 0.390 120.535 120.200 -0.092 0.000 2.228 24 E HA -0.289 4.061 4.350 -0.000 0.000 0.213 24 E C -0.122 176.483 176.600 0.008 0.000 1.282 24 E CA 0.465 56.861 56.400 -0.008 0.000 0.707 24 E CB -1.423 28.272 29.700 -0.008 0.000 1.150 24 E HN 0.779 nan 8.360 nan 0.000 0.362 25 F N 1.021 120.876 119.950 -0.159 0.000 2.612 25 F HA -0.016 4.511 4.527 -0.000 0.000 0.389 25 F C 0.369 176.175 175.800 0.009 0.000 1.055 25 F CA 0.746 58.677 58.000 -0.114 0.000 1.232 25 F CB 0.682 39.585 39.000 -0.162 0.000 1.044 25 F HN -0.129 nan 8.300 nan 0.000 0.560 26 T N 8.905 123.024 114.554 -0.724 0.000 2.934 26 T HA 0.232 4.582 4.350 -0.000 0.000 0.328 26 T C -1.913 172.341 174.700 -0.743 0.000 1.068 26 T CA -0.952 60.807 62.100 -0.568 0.000 1.018 26 T CB 1.546 70.277 68.868 -0.229 0.000 1.009 26 T HN 0.324 nan 8.240 nan 0.000 0.471 27 P HA -0.143 nan 4.420 nan 0.000 0.217 27 P C 1.790 178.967 177.300 -0.204 0.000 1.148 27 P CA 1.020 63.865 63.100 -0.425 0.000 0.828 27 P CB 0.071 31.673 31.700 -0.162 0.000 0.783 28 G N 0.079 108.777 108.800 -0.171 0.000 2.587 28 G HA2 -0.336 3.623 3.960 -0.000 0.000 0.217 28 G HA3 -0.336 3.623 3.960 -0.000 0.000 0.217 28 G C 1.768 176.622 174.900 -0.077 0.000 1.240 28 G CA 2.091 47.134 45.100 -0.096 0.000 0.794 28 G HN 0.420 nan 8.290 nan 0.000 0.580 29 K N -0.180 120.167 120.400 -0.087 0.000 2.361 29 K HA 0.268 4.588 4.320 -0.000 0.000 0.194 29 K C 0.754 177.348 176.600 -0.010 0.000 1.032 29 K CA 0.986 57.250 56.287 -0.038 0.000 1.048 29 K CB 0.049 32.533 32.500 -0.026 0.000 0.842 29 K HN 0.397 nan 8.250 nan 0.000 0.526 30 D N 0.242 120.612 120.400 -0.050 0.000 2.326 30 D HA 0.432 5.072 4.640 -0.000 0.000 0.248 30 D C -0.178 176.251 176.300 0.214 0.000 1.001 30 D CA 0.027 54.086 54.000 0.097 0.000 0.961 30 D CB 1.810 42.711 40.800 0.168 0.000 1.183 30 D HN 0.343 nan 8.370 nan 0.000 0.502 31 T N -1.797 112.989 114.554 0.387 0.000 2.900 31 T HA 0.585 4.935 4.350 -0.000 0.000 0.295 31 T C -0.452 174.559 174.700 0.518 0.000 1.044 31 T CA -0.931 61.420 62.100 0.418 0.000 0.995 31 T CB 1.275 70.312 68.868 0.283 0.000 1.072 31 T HN 0.203 nan 8.240 nan 0.000 0.473 32 L N 2.670 124.116 121.223 0.372 0.000 2.305 32 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 32 L C -1.473 175.534 176.870 0.229 0.000 1.013 32 L CA -0.816 54.141 54.840 0.194 0.000 0.819 32 L CB 1.021 42.980 42.059 -0.167 0.000 1.227 32 L HN 0.779 nan 8.230 nan 0.000 0.417 33 W N 6.024 127.310 121.300 -0.022 0.000 2.391 33 W HA 0.552 5.211 4.660 -0.000 0.000 0.311 33 W C -0.571 175.926 176.519 -0.036 0.000 1.087 33 W CA -0.284 57.036 57.345 -0.042 0.000 1.209 33 W CB 1.101 30.519 29.460 -0.070 0.000 1.273 33 W HN 0.226 nan 8.180 nan 0.000 0.482 34 L N 2.299 123.598 121.223 0.127 0.000 2.346 34 L HA 0.357 4.697 4.340 -0.000 0.000 0.274 34 L C 1.197 178.122 176.870 0.092 0.000 1.007 34 L CA -0.509 54.380 54.840 0.082 0.000 0.818 34 L CB 2.042 44.114 42.059 0.023 0.000 1.284 34 L HN 0.351 nan 8.230 nan 0.000 0.424 35 T N 1.153 115.772 114.554 0.109 0.000 3.088 35 T HA 0.238 4.587 4.350 -0.000 0.000 0.259 35 T C 0.569 175.417 174.700 0.247 0.000 1.122 35 T CA 0.928 63.132 62.100 0.172 0.000 1.095 35 T CB -0.051 68.905 68.868 0.146 0.000 0.930 35 T HN 0.930 nan 8.240 nan 0.000 0.508 36 G N 1.131 109.986 108.800 0.093 0.000 2.655 36 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.680 36 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.680 36 G C -0.998 173.852 174.900 -0.083 0.000 1.302 36 G CA -0.465 44.614 45.100 -0.035 0.000 0.872 36 G HN 0.149 nan 8.290 nan 0.000 0.540 37 D N -1.233 119.044 120.400 -0.206 0.000 2.746 37 D HA -0.145 4.495 4.640 -0.000 0.000 0.241 37 D C 1.684 177.801 176.300 -0.304 0.000 1.140 37 D CA 1.202 55.072 54.000 -0.216 0.000 0.707 37 D CB -1.099 39.572 40.800 -0.214 0.000 1.034 37 D HN 0.724 nan 8.370 nan 0.000 0.423 38 L N -0.518 120.623 121.223 -0.136 0.000 2.291 38 L HA -0.093 4.247 4.340 -0.000 0.000 0.214 38 L C 2.163 179.007 176.870 -0.042 0.000 1.120 38 L CA 1.094 55.888 54.840 -0.075 0.000 0.799 38 L CB -0.070 41.989 42.059 0.001 0.000 0.925 38 L HN 0.340 nan 8.230 nan 0.000 0.446 39 V N -5.843 114.063 119.914 -0.014 0.000 3.346 39 V HA 0.458 4.578 4.120 -0.000 0.000 0.309 39 V C 1.538 177.670 176.094 0.064 0.000 1.457 39 V CA 0.205 62.525 62.300 0.032 0.000 1.069 39 V CB -0.165 31.676 31.823 0.030 0.000 0.944 39 V HN 0.114 nan 8.190 nan 0.000 0.449 40 A N 2.713 125.634 122.820 0.167 0.000 2.532 40 A HA 0.123 4.443 4.320 -0.000 0.000 0.180 40 A C 2.203 179.741 177.584 -0.076 0.000 1.274 40 A CA 1.502 53.539 52.037 -0.001 0.000 0.785 40 A CB -0.398 18.312 19.000 -0.483 0.000 0.945 40 A HN 0.410 nan 8.150 nan 0.000 0.536 41 R N 0.100 120.482 120.500 -0.197 0.000 2.127 41 R HA 0.088 4.428 4.340 -0.000 0.000 0.217 41 R C 1.462 177.737 176.300 -0.042 0.000 1.074 41 R CA 0.588 56.608 56.100 -0.133 0.000 0.991 41 R CB -1.644 28.541 30.300 -0.191 0.000 0.895 41 R HN 0.549 nan 8.270 nan 0.000 0.450 42 G N 2.285 111.078 108.800 -0.012 0.000 2.750 42 G HA2 0.096 4.056 3.960 -0.000 0.000 0.250 42 G HA3 0.096 4.056 3.960 -0.000 0.000 0.250 42 G C -1.619 173.296 174.900 0.025 0.000 1.230 42 G CA -0.748 44.364 45.100 0.021 0.000 0.883 42 G HN 0.035 nan 8.290 nan 0.000 0.573 43 P HA 0.103 nan 4.420 nan 0.000 0.224 43 P C 1.011 178.325 177.300 0.023 0.000 1.157 43 P CA 1.197 64.314 63.100 0.027 0.000 0.799 43 P CB 0.429 32.148 31.700 0.032 0.000 0.809 44 G N -0.701 108.121 108.800 0.037 0.000 4.804 44 G HA2 0.209 4.169 3.960 -0.000 0.000 0.310 44 G HA3 0.209 4.169 3.960 -0.000 0.000 0.310 44 G C 0.745 175.654 174.900 0.015 0.000 1.389 44 G CA -0.079 45.033 45.100 0.020 0.000 1.106 44 G HN -0.043 nan 8.290 nan 0.000 0.595 45 S N 0.535 116.241 115.700 0.010 0.000 2.356 45 S HA -0.132 4.337 4.470 -0.000 0.000 0.223 45 S C 2.244 176.834 174.600 -0.016 0.000 1.032 45 S CA 0.418 58.625 58.200 0.011 0.000 1.005 45 S CB -0.271 62.935 63.200 0.011 0.000 0.867 45 S HN 0.448 nan 8.310 nan 0.000 0.449 46 L N 1.759 122.956 121.223 -0.042 0.000 1.997 46 L HA -0.261 4.079 4.340 -0.000 0.000 0.216 46 L C 1.933 178.732 176.870 -0.118 0.000 1.074 46 L CA 1.963 56.760 54.840 -0.071 0.000 0.763 46 L CB -0.628 41.386 42.059 -0.075 0.000 0.890 46 L HN 0.279 nan 8.230 nan 0.000 0.434 47 D N -0.966 119.313 120.400 -0.202 0.000 2.144 47 D HA -0.147 4.493 4.640 -0.000 0.000 0.200 47 D C 2.249 178.425 176.300 -0.206 0.000 0.978 47 D CA 1.048 54.808 54.000 -0.400 0.000 0.833 47 D CB -0.226 40.003 40.800 -0.952 0.000 0.961 47 D HN 0.203 nan 8.370 nan 0.000 0.470 48 V N 0.978 120.885 119.914 -0.011 0.000 2.287 48 V HA -0.233 3.887 4.120 -0.000 0.000 0.248 48 V C 2.493 178.648 176.094 0.102 0.000 1.053 48 V CA 1.156 63.559 62.300 0.171 0.000 1.027 48 V CB -0.325 31.578 31.823 0.134 0.000 0.646 48 V HN 0.131 nan 8.190 nan 0.000 0.447 49 L N -0.502 120.735 121.223 0.024 0.000 2.046 49 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 49 L C 2.567 179.364 176.870 -0.121 0.000 1.077 49 L CA 1.865 56.702 54.840 -0.006 0.000 0.747 49 L CB -0.735 41.323 42.059 -0.002 0.000 0.896 49 L HN 0.208 nan 8.230 nan 0.000 0.432 50 R N -2.278 118.157 120.500 -0.109 0.000 2.073 50 R HA -0.232 4.108 4.340 -0.000 0.000 0.234 50 R C 2.250 178.486 176.300 -0.106 0.000 1.134 50 R CA 1.831 57.845 56.100 -0.144 0.000 0.952 50 R CB -0.704 29.524 30.300 -0.121 0.000 0.850 50 R HN 0.310 nan 8.270 nan 0.000 0.433 51 Y N 1.135 121.364 120.300 -0.119 0.000 2.049 51 Y HA -0.259 4.291 4.550 -0.000 0.000 0.277 51 Y C 2.206 178.052 175.900 -0.089 0.000 1.143 51 Y CA 1.582 59.659 58.100 -0.038 0.000 1.115 51 Y CB -0.885 37.654 38.460 0.131 0.000 0.975 51 Y HN -0.124 nan 8.280 nan 0.000 0.487 52 V N 1.170 120.918 119.914 -0.278 0.000 2.332 52 V HA -0.318 3.801 4.120 -0.000 0.000 0.248 52 V C 2.478 178.308 176.094 -0.440 0.000 1.055 52 V CA 2.738 64.820 62.300 -0.362 0.000 1.038 52 V CB -0.733 31.050 31.823 -0.066 0.000 0.651 52 V HN 0.582 nan 8.190 nan 0.000 0.450 53 K N 0.462 120.415 120.400 -0.746 0.000 2.074 53 K HA -0.208 4.112 4.320 -0.000 0.000 0.209 53 K C 2.258 178.461 176.600 -0.661 0.000 1.048 53 K CA 2.093 57.617 56.287 -1.272 0.000 0.926 53 K CB -0.409 31.181 32.500 -1.518 0.000 0.713 53 K HN 0.739 nan 8.250 nan 0.000 0.444 54 S N 0.444 115.876 115.700 -0.447 0.000 2.474 54 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 54 S C 1.828 176.294 174.600 -0.222 0.000 0.997 54 S CA 0.626 58.661 58.200 -0.274 0.000 0.949 54 S CB -0.330 62.776 63.200 -0.156 0.000 0.766 54 S HN 0.349 nan 8.310 nan 0.000 0.517 55 L N 1.235 122.290 121.223 -0.280 0.000 2.465 55 L HA 0.186 4.526 4.340 -0.000 0.000 0.224 55 L C 2.144 178.965 176.870 -0.082 0.000 1.145 55 L CA 0.229 54.968 54.840 -0.170 0.000 0.834 55 L CB -1.545 40.388 42.059 -0.209 0.000 0.944 55 L HN 0.617 nan 8.230 nan 0.000 0.451 56 G N 1.095 109.838 108.800 -0.095 0.000 2.661 56 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.327 56 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.327 56 G C 0.506 175.406 174.900 -0.000 0.000 1.320 56 G CA 0.698 45.780 45.100 -0.030 0.000 0.997 56 G HN 0.335 nan 8.290 nan 0.000 0.543 57 D N 0.577 120.974 120.400 -0.006 0.000 2.351 57 D HA 0.069 4.709 4.640 -0.000 0.000 0.216 57 D C 2.573 178.871 176.300 -0.003 0.000 0.968 57 D CA 1.239 55.230 54.000 -0.014 0.000 0.899 57 D CB -0.227 40.562 40.800 -0.017 0.000 0.907 57 D HN 0.250 nan 8.370 nan 0.000 0.514 58 S N -0.412 115.302 115.700 0.023 0.000 2.489 58 S HA 0.023 4.492 4.470 -0.000 0.000 0.228 58 S C 0.907 175.573 174.600 0.110 0.000 0.995 58 S CA -0.028 58.226 58.200 0.090 0.000 0.934 58 S CB 0.678 63.954 63.200 0.126 0.000 0.771 58 S HN 0.035 nan 8.310 nan 0.000 0.522 59 V N 0.859 120.788 119.914 0.024 0.000 2.850 59 V HA 0.651 4.771 4.120 -0.000 0.000 0.315 59 V C -0.428 175.601 176.094 -0.108 0.000 1.064 59 V CA -0.829 61.456 62.300 -0.025 0.000 0.979 59 V CB 1.957 33.758 31.823 -0.037 0.000 1.039 59 V HN 0.128 nan 8.190 nan 0.000 0.452 60 R N 2.952 123.333 120.500 -0.198 0.000 2.921 60 R HA 0.522 4.861 4.340 -0.000 0.000 0.269 60 R C -1.851 174.249 176.300 -0.334 0.000 1.696 60 R CA -0.254 55.597 56.100 -0.416 0.000 1.161 60 R CB 1.012 30.799 30.300 -0.855 0.000 1.337 60 R HN 0.579 nan 8.270 nan 0.000 0.496 61 L N 3.799 124.872 121.223 -0.250 0.000 2.334 61 L HA 0.776 5.116 4.340 -0.000 0.000 0.272 61 L C -1.016 175.723 176.870 -0.218 0.000 1.020 61 L CA -0.814 53.916 54.840 -0.182 0.000 0.812 61 L CB 2.116 44.084 42.059 -0.151 0.000 1.264 61 L HN 0.355 nan 8.230 nan 0.000 0.439 62 V N 2.031 121.855 119.914 -0.150 0.000 2.638 62 V HA 0.535 4.655 4.120 -0.000 0.000 0.306 62 V C -0.526 175.479 176.094 -0.148 0.000 1.052 62 V CA -1.003 61.200 62.300 -0.162 0.000 0.885 62 V CB 1.511 33.275 31.823 -0.099 0.000 0.999 62 V HN 0.608 nan 8.190 nan 0.000 0.424 63 L N 4.425 125.522 121.223 -0.210 0.000 2.485 63 L HA 0.667 5.006 4.340 -0.000 0.000 0.275 63 L C 1.069 177.768 176.870 -0.285 0.000 1.207 63 L CA 1.429 56.135 54.840 -0.224 0.000 0.855 63 L CB 0.632 42.560 42.059 -0.219 0.000 1.114 63 L HN 1.098 nan 8.230 nan 0.000 0.485 64 G N 1.784 110.308 108.800 -0.459 0.000 2.601 64 G HA2 0.298 4.257 3.960 -0.000 0.000 0.317 64 G HA3 0.298 4.257 3.960 -0.000 0.000 0.317 64 G C 0.810 175.486 174.900 -0.373 0.000 1.246 64 G CA -0.234 44.297 45.100 -0.948 0.000 1.012 64 G HN 0.681 nan 8.290 nan 0.000 0.494 65 N N -0.363 118.185 118.700 -0.254 0.000 2.104 65 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 65 N C 1.465 176.947 175.510 -0.046 0.000 1.024 65 N CA 1.964 54.962 53.050 -0.087 0.000 0.853 65 N CB -0.605 37.839 38.487 -0.072 0.000 1.008 65 N HN 0.630 nan 8.380 nan 0.000 0.424 66 H N 0.653 119.742 119.070 0.031 0.000 2.423 66 H HA 0.040 4.596 4.556 -0.000 0.000 0.297 66 H C 1.313 176.657 175.328 0.026 0.000 1.075 66 H CA 1.451 57.538 56.048 0.065 0.000 1.342 66 H CB 0.034 29.859 29.762 0.105 0.000 1.395 66 H HN 0.325 nan 8.280 nan 0.000 0.530 67 D N 0.309 120.750 120.400 0.069 0.000 2.144 67 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 67 D C 2.087 178.412 176.300 0.042 0.000 0.978 67 D CA 0.709 54.719 54.000 0.016 0.000 0.833 67 D CB -0.090 40.668 40.800 -0.071 0.000 0.961 67 D HN 0.363 nan 8.370 nan 0.000 0.470 68 L N 0.526 121.776 121.223 0.045 0.000 2.093 68 L HA -0.157 4.182 4.340 -0.000 0.000 0.208 68 L C 2.583 179.545 176.870 0.153 0.000 1.085 68 L CA 0.844 55.740 54.840 0.093 0.000 0.755 68 L CB -0.514 41.596 42.059 0.085 0.000 0.904 68 L HN 0.123 nan 8.230 nan 0.000 0.435 69 H N 0.798 119.878 119.070 0.017 0.000 2.321 69 H HA -0.206 4.350 4.556 -0.000 0.000 0.300 69 H C 2.088 177.457 175.328 0.068 0.000 1.087 69 H CA 1.988 58.048 56.048 0.019 0.000 1.319 69 H CB -0.286 29.456 29.762 -0.034 0.000 1.379 69 H HN 0.184 nan 8.280 nan 0.000 0.501 70 L N 0.326 121.709 121.223 0.267 0.000 1.990 70 L HA -0.191 4.149 4.340 -0.000 0.000 0.213 70 L C 2.310 179.318 176.870 0.230 0.000 1.072 70 L CA 1.482 56.432 54.840 0.183 0.000 0.755 70 L CB -1.066 41.044 42.059 0.085 0.000 0.889 70 L HN 0.212 nan 8.230 nan 0.000 0.432 71 L N -0.031 121.314 121.223 0.204 0.000 2.012 71 L HA -0.191 4.148 4.340 -0.000 0.000 0.210 71 L C 2.775 179.842 176.870 0.329 0.000 1.073 71 L CA 2.133 57.136 54.840 0.271 0.000 0.748 71 L CB -1.977 40.210 42.059 0.215 0.000 0.891 71 L HN 0.436 nan 8.230 nan 0.000 0.431 72 A N -0.968 121.993 122.820 0.235 0.000 1.908 72 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 72 A C 2.404 180.066 177.584 0.130 0.000 1.181 72 A CA 2.141 54.260 52.037 0.137 0.000 0.627 72 A CB -0.946 18.069 19.000 0.026 0.000 0.818 72 A HN 0.252 nan 8.150 nan 0.000 0.445 73 V N -1.222 118.818 119.914 0.211 0.000 2.343 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.247 73 V C 2.289 178.493 176.094 0.184 0.000 1.051 73 V CA 2.064 64.479 62.300 0.192 0.000 1.036 73 V CB -1.053 30.918 31.823 0.248 0.000 0.654 73 V HN 0.628 nan 8.190 nan 0.000 0.451 74 F N 1.948 121.954 119.950 0.094 0.000 2.126 74 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 74 F C 2.134 177.972 175.800 0.064 0.000 1.096 74 F CA 1.470 59.519 58.000 0.083 0.000 1.255 74 F CB -0.454 38.608 39.000 0.104 0.000 0.997 74 F HN 0.079 nan 8.300 nan 0.000 0.479 75 A N -0.313 122.483 122.820 -0.041 0.000 2.238 75 A HA 0.355 4.674 4.320 -0.000 0.000 0.208 75 A C 1.780 179.239 177.584 -0.208 0.000 1.177 75 A CA 0.689 52.590 52.037 -0.227 0.000 0.804 75 A CB -1.580 17.309 19.000 -0.185 0.000 0.823 75 A HN 1.088 nan 8.150 nan 0.000 0.482 76 G N -0.569 108.156 108.800 -0.125 0.000 2.198 76 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 76 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 76 G C 0.632 175.482 174.900 -0.084 0.000 1.025 76 G CA 0.463 45.506 45.100 -0.095 0.000 0.769 76 G HN 0.335 nan 8.290 nan 0.000 0.507 77 I N 0.121 120.647 120.570 -0.074 0.000 2.585 77 I HA 0.116 4.285 4.170 -0.000 0.000 0.254 77 I C 1.295 177.376 176.117 -0.059 0.000 1.129 77 I CA 1.367 62.623 61.300 -0.075 0.000 1.455 77 I CB -0.531 37.419 38.000 -0.083 0.000 1.111 77 I HN 0.243 nan 8.210 nan 0.000 0.433 78 S N 0.260 115.933 115.700 -0.046 0.000 2.568 78 S HA 0.698 5.168 4.470 -0.000 0.000 0.293 78 S C 0.216 174.815 174.600 -0.001 0.000 1.089 78 S CA -0.743 57.419 58.200 -0.063 0.000 0.945 78 S CB 2.031 65.123 63.200 -0.180 0.000 1.077 78 S HN 0.336 nan 8.310 nan 0.000 0.485 79 R N 1.698 122.202 120.500 0.007 0.000 2.543 79 R HA 0.367 4.707 4.340 -0.000 0.000 0.277 79 R C 0.074 176.442 176.300 0.114 0.000 1.074 79 R CA -0.453 55.676 56.100 0.048 0.000 1.076 79 R CB -0.417 29.904 30.300 0.035 0.000 0.993 79 R HN 0.730 nan 8.270 nan 0.000 0.459 80 N N 1.682 120.450 118.700 0.113 0.000 2.470 80 N HA 0.019 4.759 4.740 -0.000 0.000 0.268 80 N C -0.960 174.618 175.510 0.112 0.000 1.136 80 N CA 0.090 53.221 53.050 0.135 0.000 0.961 80 N CB 0.815 39.361 38.487 0.099 0.000 1.067 80 N HN 0.574 nan 8.380 nan 0.000 0.468 81 K N 5.285 125.760 120.400 0.125 0.000 2.284 81 K HA 0.194 4.514 4.320 -0.000 0.000 0.287 81 K C -1.576 175.061 176.600 0.061 0.000 1.081 81 K CA -1.705 54.639 56.287 0.095 0.000 0.910 81 K CB 1.295 33.865 32.500 0.117 0.000 1.088 81 K HN 0.434 nan 8.250 nan 0.000 0.478 82 P HA -0.296 nan 4.420 nan 0.000 0.217 82 P C 1.231 178.553 177.300 0.037 0.000 1.151 82 P CA 1.620 64.746 63.100 0.042 0.000 0.849 82 P CB 0.233 31.957 31.700 0.040 0.000 0.787 83 K N -0.194 120.232 120.400 0.043 0.000 2.280 83 K HA -0.186 4.134 4.320 -0.000 0.000 0.202 83 K C 1.692 178.307 176.600 0.023 0.000 1.047 83 K CA 1.931 58.243 56.287 0.040 0.000 0.942 83 K CB -1.592 30.942 32.500 0.056 0.000 0.739 83 K HN 0.199 nan 8.250 nan 0.000 0.457 84 D N -0.302 120.106 120.400 0.015 0.000 2.234 84 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 84 D C -0.047 176.248 176.300 -0.008 0.000 0.962 84 D CA 0.377 54.369 54.000 -0.012 0.000 0.855 84 D CB 0.063 40.832 40.800 -0.052 0.000 0.951 84 D HN 0.463 nan 8.370 nan 0.000 0.500 85 R N -0.312 120.192 120.500 0.007 0.000 3.261 85 R HA -0.173 4.167 4.340 -0.000 0.000 0.257 85 R C 0.436 176.742 176.300 0.010 0.000 1.014 85 R CA 0.008 56.114 56.100 0.012 0.000 0.681 85 R CB -2.021 28.286 30.300 0.011 0.000 1.155 85 R HN 0.268 nan 8.270 nan 0.000 0.424 86 L N -1.410 119.821 121.223 0.015 0.000 2.616 86 L HA 0.046 4.385 4.340 -0.000 0.000 0.229 86 L C 2.025 178.913 176.870 0.029 0.000 1.110 86 L CA 0.275 55.126 54.840 0.019 0.000 0.884 86 L CB 0.243 42.316 42.059 0.022 0.000 1.115 86 L HN 0.205 nan 8.230 nan 0.000 0.481 87 T N 1.188 115.760 114.554 0.031 0.000 2.635 87 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 87 T C -0.499 174.217 174.700 0.026 0.000 1.040 87 T CA 1.781 63.901 62.100 0.034 0.000 1.156 87 T CB -0.971 67.916 68.868 0.031 0.000 0.863 87 T HN 0.197 nan 8.240 nan 0.000 0.430 88 P HA -0.037 nan 4.420 nan 0.000 0.216 88 P C 1.747 179.047 177.300 -0.000 0.000 1.153 88 P CA 0.771 63.873 63.100 0.004 0.000 0.858 88 P CB -0.200 31.497 31.700 -0.006 0.000 0.789 89 L N -1.016 120.206 121.223 -0.002 0.000 1.970 89 L HA -0.196 4.143 4.340 -0.000 0.000 0.212 89 L C 2.310 179.184 176.870 0.007 0.000 1.071 89 L CA 1.856 56.690 54.840 -0.010 0.000 0.751 89 L CB -0.826 41.227 42.059 -0.011 0.000 0.889 89 L HN -0.051 nan 8.230 nan 0.000 0.432 90 L N -0.481 120.766 121.223 0.041 0.000 2.083 90 L HA -0.242 4.098 4.340 -0.000 0.000 0.209 90 L C 2.207 179.132 176.870 0.092 0.000 1.083 90 L CA 1.367 56.264 54.840 0.095 0.000 0.752 90 L CB -0.454 41.681 42.059 0.126 0.000 0.899 90 L HN 0.313 nan 8.230 nan 0.000 0.433 91 E N 0.148 120.382 120.200 0.057 0.000 2.511 91 E HA 0.094 4.444 4.350 -0.000 0.000 0.196 91 E C 0.693 177.313 176.600 0.033 0.000 1.066 91 E CA -0.116 56.312 56.400 0.047 0.000 0.871 91 E CB 0.160 29.880 29.700 0.033 0.000 0.863 91 E HN 0.421 nan 8.360 nan 0.000 0.520 92 A N 2.074 124.907 122.820 0.022 0.000 2.371 92 A HA 0.158 4.478 4.320 -0.000 0.000 0.257 92 A C -1.375 176.215 177.584 0.010 0.000 1.089 92 A CA -1.155 50.884 52.037 0.003 0.000 0.794 92 A CB 0.125 19.113 19.000 -0.019 0.000 1.029 92 A HN -0.055 nan 8.150 nan 0.000 0.488 93 P HA -0.129 nan 4.420 nan 0.000 0.220 93 P C 0.146 177.448 177.300 0.004 0.000 1.148 93 P CA 1.475 64.578 63.100 0.006 0.000 0.803 93 P CB 0.006 31.704 31.700 -0.003 0.000 0.782 94 D N -1.223 119.169 120.400 -0.014 0.000 2.463 94 D HA 0.229 4.869 4.640 -0.000 0.000 0.224 94 D C 1.438 177.715 176.300 -0.039 0.000 1.174 94 D CA -0.333 53.651 54.000 -0.027 0.000 0.829 94 D CB -0.430 40.341 40.800 -0.048 0.000 0.993 94 D HN 0.013 nan 8.370 nan 0.000 0.497 95 A N 1.356 124.163 122.820 -0.022 0.000 1.883 95 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 95 A C 1.635 179.126 177.584 -0.156 0.000 1.186 95 A CA 1.945 53.942 52.037 -0.067 0.000 0.624 95 A CB -0.621 18.392 19.000 0.022 0.000 0.822 95 A HN 0.219 nan 8.150 nan 0.000 0.444 96 D N -0.818 119.575 120.400 -0.012 0.000 2.104 96 D HA -0.169 4.471 4.640 -0.000 0.000 0.194 96 D C 1.986 178.266 176.300 -0.033 0.000 0.994 96 D CA 1.439 55.457 54.000 0.031 0.000 0.830 96 D CB -0.165 40.733 40.800 0.163 0.000 0.959 96 D HN 0.708 nan 8.370 nan 0.000 0.452 97 E N 0.507 120.693 120.200 -0.022 0.000 2.051 97 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 97 E C 2.076 178.667 176.600 -0.015 0.000 0.991 97 E CA 0.708 57.098 56.400 -0.016 0.000 0.799 97 E CB -0.065 29.615 29.700 -0.033 0.000 0.748 97 E HN 0.274 nan 8.360 nan 0.000 0.449 98 L N 0.361 121.547 121.223 -0.061 0.000 1.970 98 L HA -0.238 4.101 4.340 -0.000 0.000 0.212 98 L C 2.608 179.491 176.870 0.021 0.000 1.071 98 L CA 0.799 55.621 54.840 -0.030 0.000 0.751 98 L CB -0.524 41.485 42.059 -0.083 0.000 0.889 98 L HN 0.250 nan 8.230 nan 0.000 0.432 99 L N -0.346 120.758 121.223 -0.197 0.000 2.093 99 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 99 L C 2.112 178.861 176.870 -0.202 0.000 1.085 99 L CA 1.683 56.343 54.840 -0.300 0.000 0.755 99 L CB -1.565 40.014 42.059 -0.800 0.000 0.904 99 L HN 0.318 nan 8.230 nan 0.000 0.435 100 N N -1.758 116.861 118.700 -0.135 0.000 2.381 100 N HA -0.247 4.493 4.740 -0.000 0.000 0.182 100 N C 1.706 177.186 175.510 -0.050 0.000 1.025 100 N CA 0.893 53.891 53.050 -0.086 0.000 0.888 100 N CB -0.181 38.303 38.487 -0.005 0.000 0.965 100 N HN 0.432 nan 8.380 nan 0.000 0.438 101 W N 1.305 122.509 121.300 -0.161 0.000 2.453 101 W HA 0.083 4.743 4.660 -0.000 0.000 0.289 101 W C 1.633 178.055 176.519 -0.162 0.000 1.215 101 W CA 0.450 57.708 57.345 -0.145 0.000 1.297 101 W CB -0.306 29.077 29.460 -0.127 0.000 1.113 101 W HN -0.061 nan 8.180 nan 0.000 0.551 102 L N 1.055 122.151 121.223 -0.212 0.000 1.994 102 L HA -0.236 4.103 4.340 -0.000 0.000 0.208 102 L C 2.634 179.221 176.870 -0.471 0.000 1.071 102 L CA 2.004 56.578 54.840 -0.444 0.000 0.745 102 L CB -0.698 41.267 42.059 -0.157 0.000 0.892 102 L HN 0.010 nan 8.230 nan 0.000 0.431 103 R N -0.521 119.759 120.500 -0.366 0.000 2.134 103 R HA -0.262 4.078 4.340 -0.000 0.000 0.248 103 R C 2.155 178.225 176.300 -0.383 0.000 1.143 103 R CA 1.861 57.733 56.100 -0.378 0.000 0.957 103 R CB -0.394 29.618 30.300 -0.480 0.000 0.867 103 R HN 0.215 nan 8.270 nan 0.000 0.441 104 R N 0.541 120.792 120.500 -0.415 0.000 2.285 104 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 104 R C 0.380 176.417 176.300 -0.438 0.000 1.068 104 R CA 0.725 56.597 56.100 -0.380 0.000 1.004 104 R CB -0.093 30.007 30.300 -0.334 0.000 0.873 104 R HN 0.164 nan 8.270 nan 0.000 0.467 105 Q N 0.475 119.935 119.800 -0.566 0.000 2.394 105 Q HA 0.210 4.550 4.340 -0.000 0.000 0.248 105 Q C -2.094 173.669 176.000 -0.394 0.000 0.992 105 Q CA -2.140 53.338 55.803 -0.543 0.000 0.888 105 Q CB -0.005 28.319 28.738 -0.690 0.000 1.257 105 Q HN 0.015 nan 8.270 nan 0.000 0.462 106 P HA 0.200 nan 4.420 nan 0.000 0.276 106 P C 0.143 177.234 177.300 -0.348 0.000 1.261 106 P CA -0.243 62.660 63.100 -0.328 0.000 0.800 106 P CB 0.666 32.182 31.700 -0.306 0.000 1.066 107 L N -0.919 120.052 121.223 -0.420 0.000 2.638 107 L HA 0.314 4.654 4.340 -0.000 0.000 0.232 107 L C 0.333 176.844 176.870 -0.599 0.000 1.099 107 L CA 0.217 54.732 54.840 -0.542 0.000 0.883 107 L CB 0.155 41.738 42.059 -0.793 0.000 1.136 107 L HN 0.234 nan 8.230 nan 0.000 0.492 108 L N -0.109 120.834 121.223 -0.468 0.000 2.455 108 L HA 0.468 4.807 4.340 -0.000 0.000 0.264 108 L C -1.437 175.291 176.870 -0.237 0.000 0.968 108 L CA -0.151 54.494 54.840 -0.324 0.000 0.827 108 L CB 1.993 43.850 42.059 -0.336 0.000 1.317 108 L HN -0.153 nan 8.230 nan 0.000 0.407 109 Q N 5.356 125.062 119.800 -0.158 0.000 2.310 109 Q HA 0.580 4.919 4.340 -0.000 0.000 0.270 109 Q C -1.392 174.586 176.000 -0.037 0.000 1.025 109 Q CA -0.268 55.408 55.803 -0.212 0.000 0.772 109 Q CB 2.693 31.150 28.738 -0.469 0.000 1.253 109 Q HN 0.639 nan 8.270 nan 0.000 0.450 110 I N 1.525 122.067 120.570 -0.046 0.000 2.433 110 I HA 0.304 4.474 4.170 -0.000 0.000 0.292 110 I C -0.395 175.797 176.117 0.124 0.000 1.001 110 I CA -0.604 60.727 61.300 0.051 0.000 1.119 110 I CB 1.981 39.958 38.000 -0.039 0.000 1.289 110 I HN 0.333 nan 8.210 nan 0.000 0.438 111 D N 4.816 125.358 120.400 0.237 0.000 2.549 111 D HA 0.178 4.818 4.640 -0.000 0.000 0.251 111 D C 0.448 176.859 176.300 0.184 0.000 1.153 111 D CA -0.308 53.816 54.000 0.207 0.000 0.861 111 D CB 1.995 42.962 40.800 0.279 0.000 1.207 111 D HN 0.457 nan 8.370 nan 0.000 0.543 112 E N 2.214 122.509 120.200 0.160 0.000 2.107 112 E HA -0.103 4.247 4.350 -0.000 0.000 0.191 112 E C 1.115 177.789 176.600 0.122 0.000 0.982 112 E CA 1.196 57.697 56.400 0.169 0.000 0.809 112 E CB 0.363 30.142 29.700 0.132 0.000 0.756 112 E HN 0.462 nan 8.360 nan 0.000 0.459 113 E N 0.103 120.364 120.200 0.103 0.000 2.106 113 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 113 E C 1.474 178.142 176.600 0.113 0.000 0.984 113 E CA 1.129 57.583 56.400 0.090 0.000 0.806 113 E CB 0.051 29.799 29.700 0.080 0.000 0.750 113 E HN 0.140 nan 8.360 nan 0.000 0.458 114 K N -0.041 120.428 120.400 0.116 0.000 2.426 114 K HA 0.100 4.420 4.320 -0.000 0.000 0.193 114 K C 0.318 177.036 176.600 0.197 0.000 1.028 114 K CA 0.097 56.486 56.287 0.169 0.000 1.047 114 K CB 0.314 32.758 32.500 -0.093 0.000 0.821 114 K HN -0.137 nan 8.250 nan 0.000 0.513 115 K N 1.297 121.792 120.400 0.159 0.000 3.069 115 K HA -0.143 4.177 4.320 -0.000 0.000 0.267 115 K C -0.959 175.818 176.600 0.295 0.000 1.082 115 K CA 0.340 56.737 56.287 0.184 0.000 0.782 115 K CB -1.029 31.524 32.500 0.089 0.000 1.230 115 K HN 0.172 nan 8.250 nan 0.000 0.488 116 L N 0.514 121.833 121.223 0.160 0.000 2.346 116 L HA 0.709 5.049 4.340 -0.000 0.000 0.274 116 L C -0.881 176.040 176.870 0.084 0.000 1.007 116 L CA -1.005 53.805 54.840 -0.050 0.000 0.818 116 L CB 1.979 43.579 42.059 -0.765 0.000 1.284 116 L HN -0.106 nan 8.230 nan 0.000 0.424 117 V N 5.674 125.654 119.914 0.110 0.000 2.569 117 V HA 0.431 4.550 4.120 -0.000 0.000 0.301 117 V C -0.335 175.891 176.094 0.220 0.000 1.044 117 V CA -0.410 61.981 62.300 0.152 0.000 0.874 117 V CB 2.041 33.892 31.823 0.046 0.000 1.002 117 V HN 0.811 nan 8.190 nan 0.000 0.424 118 M N 4.451 124.229 119.600 0.297 0.000 2.311 118 M HA 0.870 5.350 4.480 -0.000 0.000 0.325 118 M C -0.626 175.784 176.300 0.183 0.000 1.061 118 M CA -0.360 55.121 55.300 0.301 0.000 0.957 118 M CB 1.764 34.640 32.600 0.461 0.000 1.646 118 M HN 0.812 nan 8.290 nan 0.000 0.434 119 A N 1.814 124.760 122.820 0.211 0.000 2.556 119 A HA 0.411 4.731 4.320 -0.000 0.000 0.294 119 A C -0.275 177.456 177.584 0.246 0.000 1.091 119 A CA -0.562 51.577 52.037 0.169 0.000 0.704 119 A CB 0.940 20.095 19.000 0.260 0.000 1.300 119 A HN 1.024 nan 8.150 nan 0.000 0.406 120 H N 0.868 120.006 119.070 0.114 0.000 2.290 120 H HA -0.046 4.510 4.556 -0.000 0.000 0.298 120 H C 1.701 177.187 175.328 0.264 0.000 1.087 120 H CA 3.506 59.639 56.048 0.143 0.000 1.291 120 H CB 0.193 29.984 29.762 0.047 0.000 1.369 120 H HN 0.671 nan 8.280 nan 0.000 0.492 121 A N -1.165 121.686 122.820 0.051 0.000 2.252 121 A HA 0.545 4.865 4.320 -0.000 0.000 0.213 121 A C 1.251 178.638 177.584 -0.329 0.000 1.188 121 A CA 0.846 52.878 52.037 -0.008 0.000 0.863 121 A CB -0.090 18.820 19.000 -0.150 0.000 0.893 121 A HN 0.853 nan 8.150 nan 0.000 0.495 122 G N -0.926 107.653 108.800 -0.368 0.000 2.265 122 G HA2 0.151 4.111 3.960 -0.000 0.000 0.246 122 G HA3 0.151 4.111 3.960 -0.000 0.000 0.246 122 G C -1.236 173.256 174.900 -0.680 0.000 1.299 122 G CA -0.302 44.267 45.100 -0.885 0.000 1.117 122 G HN 0.437 nan 8.290 nan 0.000 0.485 123 I N 1.620 121.653 120.570 -0.896 0.000 2.478 123 I HA 0.349 4.518 4.170 -0.000 0.000 0.287 123 I C 0.657 176.569 176.117 -0.341 0.000 1.042 123 I CA -0.476 60.623 61.300 -0.336 0.000 1.067 123 I CB 1.035 39.060 38.000 0.041 0.000 1.233 123 I HN 0.647 nan 8.210 nan 0.000 0.431 124 T N 7.121 121.384 114.554 -0.485 0.000 2.933 124 T HA 0.043 4.393 4.350 -0.000 0.000 0.306 124 T C -1.379 173.276 174.700 -0.074 0.000 1.045 124 T CA -0.536 61.332 62.100 -0.387 0.000 1.143 124 T CB 0.003 68.411 68.868 -0.766 0.000 1.003 124 T HN 0.468 nan 8.240 nan 0.000 0.540 125 P HA -0.106 nan 4.420 nan 0.000 0.226 125 P C 0.992 178.351 177.300 0.098 0.000 1.146 125 P CA 1.014 64.187 63.100 0.122 0.000 0.773 125 P CB 0.179 31.960 31.700 0.135 0.000 0.772 126 Q N -2.334 117.485 119.800 0.033 0.000 2.432 126 Q HA -0.025 4.315 4.340 -0.000 0.000 0.205 126 Q C 0.162 176.273 176.000 0.185 0.000 0.945 126 Q CA 0.303 56.166 55.803 0.100 0.000 0.924 126 Q CB 0.071 28.869 28.738 0.101 0.000 1.016 126 Q HN 0.273 nan 8.270 nan 0.000 0.503 127 W N 2.671 123.947 121.300 -0.041 0.000 2.433 127 W HA 0.179 4.839 4.660 -0.000 0.000 0.315 127 W C -0.086 176.390 176.519 -0.072 0.000 1.087 127 W CA -1.949 55.292 57.345 -0.174 0.000 1.205 127 W CB 0.584 29.868 29.460 -0.293 0.000 1.288 127 W HN 0.074 nan 8.180 nan 0.000 0.504 128 D N 1.245 121.735 120.400 0.151 0.000 2.348 128 D HA 0.069 4.708 4.640 -0.000 0.000 0.249 128 D C 1.284 177.592 176.300 0.013 0.000 1.110 128 D CA -0.637 53.423 54.000 0.100 0.000 0.967 128 D CB 0.882 41.739 40.800 0.095 0.000 1.139 128 D HN 0.207 nan 8.370 nan 0.000 0.466 129 L N -0.265 120.969 121.223 0.018 0.000 2.021 129 L HA -0.237 4.103 4.340 -0.000 0.000 0.215 129 L C 2.009 178.812 176.870 -0.112 0.000 1.074 129 L CA 1.932 56.731 54.840 -0.068 0.000 0.760 129 L CB -0.453 41.567 42.059 -0.065 0.000 0.889 129 L HN 0.562 nan 8.230 nan 0.000 0.433 130 Q N -0.534 119.223 119.800 -0.072 0.000 2.096 130 Q HA -0.173 4.167 4.340 -0.000 0.000 0.204 130 Q C 2.032 177.924 176.000 -0.180 0.000 0.982 130 Q CA 2.385 58.136 55.803 -0.087 0.000 0.850 130 Q CB -0.358 28.362 28.738 -0.030 0.000 0.901 130 Q HN 0.526 nan 8.270 nan 0.000 0.422 131 T N 0.544 114.933 114.554 -0.274 0.000 2.732 131 T HA -0.024 4.325 4.350 -0.000 0.000 0.261 131 T C 1.767 175.967 174.700 -0.833 0.000 1.040 131 T CA 1.416 63.192 62.100 -0.541 0.000 1.145 131 T CB -0.422 67.996 68.868 -0.749 0.000 0.866 131 T HN 0.417 nan 8.240 nan 0.000 0.427 132 A N 1.871 124.197 122.820 -0.824 0.000 1.927 132 A HA -0.242 4.077 4.320 -0.000 0.000 0.220 132 A C 2.248 179.634 177.584 -0.329 0.000 1.185 132 A CA 1.951 53.566 52.037 -0.703 0.000 0.639 132 A CB -0.554 18.322 19.000 -0.207 0.000 0.820 132 A HN 0.456 nan 8.150 nan 0.000 0.451 133 K N -0.728 119.519 120.400 -0.256 0.000 2.002 133 K HA -0.159 4.161 4.320 -0.000 0.000 0.209 133 K C 2.111 178.603 176.600 -0.181 0.000 1.048 133 K CA 1.668 57.847 56.287 -0.179 0.000 0.930 133 K CB -0.216 32.200 32.500 -0.139 0.000 0.714 133 K HN 0.645 nan 8.250 nan 0.000 0.438 134 E N 0.156 120.234 120.200 -0.203 0.000 2.058 134 E HA -0.221 4.128 4.350 -0.000 0.000 0.194 134 E C 2.237 178.748 176.600 -0.148 0.000 0.997 134 E CA 1.464 57.773 56.400 -0.152 0.000 0.801 134 E CB -0.149 29.475 29.700 -0.127 0.000 0.746 134 E HN 0.359 nan 8.360 nan 0.000 0.450 135 C N 0.700 119.847 119.300 -0.255 0.000 2.432 135 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 135 C C 2.912 177.912 174.990 0.017 0.000 1.249 135 C CA 0.715 59.643 59.018 -0.150 0.000 1.725 135 C CB -1.070 26.394 27.740 -0.461 0.000 2.028 135 C HN 0.527 nan 8.230 nan 0.000 0.477 136 A N 1.062 123.889 122.820 0.012 0.000 1.859 136 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 136 A C 2.438 179.919 177.584 -0.172 0.000 1.198 136 A CA 3.355 55.291 52.037 -0.168 0.000 0.629 136 A CB -1.129 17.663 19.000 -0.345 0.000 0.830 136 A HN 0.582 nan 8.150 nan 0.000 0.446 137 R N -0.195 120.216 120.500 -0.147 0.000 2.103 137 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 137 R C 1.825 178.060 176.300 -0.108 0.000 1.142 137 R CA 2.275 58.297 56.100 -0.130 0.000 0.960 137 R CB -1.734 28.502 30.300 -0.106 0.000 0.858 137 R HN 0.684 nan 8.270 nan 0.000 0.439 138 D N 0.040 120.396 120.400 -0.074 0.000 2.097 138 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 138 D C 2.051 178.302 176.300 -0.081 0.000 0.984 138 D CA 1.678 55.651 54.000 -0.045 0.000 0.826 138 D CB -0.299 40.507 40.800 0.010 0.000 0.973 138 D HN 0.260 nan 8.370 nan 0.000 0.460 139 V N 1.154 121.008 119.914 -0.099 0.000 2.427 139 V HA -0.193 3.926 4.120 -0.000 0.000 0.248 139 V C 2.254 178.152 176.094 -0.327 0.000 1.051 139 V CA 1.494 63.651 62.300 -0.238 0.000 1.048 139 V CB -0.455 31.276 31.823 -0.154 0.000 0.666 139 V HN 0.169 nan 8.190 nan 0.000 0.456 140 E N 0.498 120.550 120.200 -0.247 0.000 2.085 140 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 140 E C 2.347 178.820 176.600 -0.210 0.000 0.994 140 E CA 1.430 57.682 56.400 -0.248 0.000 0.801 140 E CB -0.392 29.171 29.700 -0.229 0.000 0.743 140 E HN 0.600 nan 8.360 nan 0.000 0.453 141 A N 0.822 123.544 122.820 -0.163 0.000 1.908 141 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 141 A C 2.493 180.011 177.584 -0.110 0.000 1.181 141 A CA 1.464 53.431 52.037 -0.116 0.000 0.627 141 A CB -0.698 18.255 19.000 -0.080 0.000 0.818 141 A HN 0.127 nan 8.150 nan 0.000 0.445 142 V N 0.029 119.850 119.914 -0.155 0.000 2.244 142 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 142 V C 2.550 178.570 176.094 -0.123 0.000 1.042 142 V CA 1.941 64.161 62.300 -0.133 0.000 1.006 142 V CB -0.941 30.744 31.823 -0.231 0.000 0.641 142 V HN 0.573 nan 8.190 nan 0.000 0.446 143 L N 0.088 121.146 121.223 -0.275 0.000 2.081 143 L HA -0.217 4.122 4.340 -0.000 0.000 0.212 143 L C 2.580 179.339 176.870 -0.184 0.000 1.080 143 L CA 1.803 56.521 54.840 -0.204 0.000 0.754 143 L CB -0.676 41.210 42.059 -0.288 0.000 0.893 143 L HN 0.285 nan 8.230 nan 0.000 0.433 144 S N -0.755 114.842 115.700 -0.171 0.000 2.447 144 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 144 S C 1.087 175.646 174.600 -0.068 0.000 1.006 144 S CA 0.762 58.872 58.200 -0.149 0.000 0.957 144 S CB -0.184 62.936 63.200 -0.135 0.000 0.773 144 S HN 0.615 nan 8.310 nan 0.000 0.507 145 S N 1.005 116.707 115.700 0.004 0.000 2.672 145 S HA 0.292 4.762 4.470 -0.000 0.000 0.276 145 S C 0.252 174.960 174.600 0.181 0.000 1.207 145 S CA -0.751 57.492 58.200 0.071 0.000 1.002 145 S CB 0.645 63.886 63.200 0.069 0.000 0.998 145 S HN 0.018 nan 8.310 nan 0.000 0.542 146 D N 0.919 121.412 120.400 0.155 0.000 2.309 146 D HA 0.004 4.644 4.640 -0.000 0.000 0.212 146 D C 0.796 177.189 176.300 0.155 0.000 0.968 146 D CA 1.008 55.114 54.000 0.176 0.000 0.882 146 D CB -0.261 40.605 40.800 0.111 0.000 0.918 146 D HN 0.550 nan 8.370 nan 0.000 0.503 147 S N -0.037 115.769 115.700 0.177 0.000 2.583 147 S HA 0.043 4.513 4.470 -0.000 0.000 0.239 147 S C 1.289 175.971 174.600 0.136 0.000 0.966 147 S CA -0.668 57.645 58.200 0.189 0.000 0.973 147 S CB -0.440 62.972 63.200 0.353 0.000 0.794 147 S HN 0.421 nan 8.310 nan 0.000 0.463 148 Y N 2.020 122.347 120.300 0.045 0.000 2.274 148 Y HA 0.074 4.624 4.550 -0.000 0.000 0.290 148 Y C -1.127 174.819 175.900 0.076 0.000 1.145 148 Y CA 0.677 58.823 58.100 0.076 0.000 1.203 148 Y CB -2.251 36.231 38.460 0.036 0.000 0.984 148 Y HN 0.179 nan 8.280 nan 0.000 0.533 149 P HA -0.141 nan 4.420 nan 0.000 0.222 149 P C 1.083 178.188 177.300 -0.324 0.000 1.147 149 P CA 1.316 64.056 63.100 -0.599 0.000 0.790 149 P CB -0.401 30.811 31.700 -0.813 0.000 0.780 150 F N -1.091 118.827 119.950 -0.053 0.000 2.146 150 F HA -0.105 4.422 4.527 -0.000 0.000 0.298 150 F C 2.432 178.260 175.800 0.048 0.000 1.096 150 F CA 0.681 58.679 58.000 -0.003 0.000 1.275 150 F CB -1.178 37.830 39.000 0.013 0.000 1.008 150 F HN -0.157 nan 8.300 nan 0.000 0.480 151 F N 1.265 121.314 119.950 0.166 0.000 2.069 151 F HA -0.225 4.302 4.527 -0.000 0.000 0.298 151 F C 1.997 177.845 175.800 0.081 0.000 1.113 151 F CA 1.636 59.708 58.000 0.120 0.000 1.214 151 F CB -0.685 38.389 39.000 0.123 0.000 0.978 151 F HN -0.160 nan 8.300 nan 0.000 0.474 152 L N 0.071 121.331 121.223 0.062 0.000 2.127 152 L HA -0.225 4.114 4.340 -0.000 0.000 0.211 152 L C 2.136 178.901 176.870 -0.176 0.000 1.089 152 L CA 1.567 56.363 54.840 -0.073 0.000 0.757 152 L CB -0.808 41.324 42.059 0.123 0.000 0.899 152 L HN 0.221 nan 8.230 nan 0.000 0.434 153 D N -0.168 120.166 120.400 -0.110 0.000 2.149 153 D HA -0.103 4.536 4.640 -0.000 0.000 0.201 153 D C 2.146 178.374 176.300 -0.121 0.000 0.972 153 D CA 1.238 55.185 54.000 -0.088 0.000 0.835 153 D CB 0.247 41.037 40.800 -0.017 0.000 0.966 153 D HN 0.239 nan 8.370 nan 0.000 0.476 154 A N 0.789 123.516 122.820 -0.156 0.000 1.855 154 A HA -0.038 4.281 4.320 -0.000 0.000 0.215 154 A C 1.201 178.644 177.584 -0.234 0.000 1.191 154 A CA 1.140 53.083 52.037 -0.156 0.000 0.613 154 A CB -0.911 18.026 19.000 -0.104 0.000 0.829 154 A HN 0.401 nan 8.150 nan 0.000 0.442 155 M N -2.192 117.130 119.600 -0.464 0.000 2.327 155 M HA 0.402 4.881 4.480 -0.000 0.000 0.353 155 M C 0.108 176.282 176.300 -0.210 0.000 1.539 155 M CA 1.697 56.777 55.300 -0.366 0.000 1.039 155 M CB -0.788 31.504 32.600 -0.514 0.000 1.967 155 M HN 0.756 nan 8.290 nan 0.000 0.459 156 Y N 1.032 121.257 120.300 -0.124 0.000 2.670 156 Y HA 0.389 4.939 4.550 -0.000 0.000 0.293 156 Y C 0.978 176.849 175.900 -0.048 0.000 0.971 156 Y CA -0.618 57.430 58.100 -0.086 0.000 1.033 156 Y CB -1.192 37.221 38.460 -0.078 0.000 1.393 156 Y HN 1.051 nan 8.280 nan 0.000 0.543 157 G N 1.047 109.830 108.800 -0.029 0.000 2.690 157 G HA2 0.372 4.332 3.960 -0.000 0.000 0.239 157 G HA3 0.372 4.332 3.960 -0.000 0.000 0.239 157 G C -0.219 174.678 174.900 -0.004 0.000 1.233 157 G CA 0.699 45.800 45.100 0.001 0.000 0.847 157 G HN 0.412 nan 8.290 nan 0.000 0.588 158 D N -0.400 120.009 120.400 0.015 0.000 2.342 158 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 158 D C 0.750 177.068 176.300 0.031 0.000 1.101 158 D CA 0.417 54.404 54.000 -0.022 0.000 0.837 158 D CB -0.060 40.703 40.800 -0.061 0.000 0.938 158 D HN 0.507 nan 8.370 nan 0.000 0.508 159 M N -1.180 118.460 119.600 0.066 0.000 2.482 159 M HA 0.313 4.792 4.480 -0.000 0.000 0.196 159 M C -3.274 173.083 176.300 0.095 0.000 0.921 159 M CA -1.156 54.205 55.300 0.102 0.000 0.774 159 M CB 1.405 34.072 32.600 0.111 0.000 2.510 159 M HN -0.364 nan 8.290 nan 0.000 0.414 160 P HA 0.509 nan 4.420 nan 0.000 0.300 160 P C -0.992 176.425 177.300 0.193 0.000 1.326 160 P CA -0.364 62.794 63.100 0.097 0.000 0.844 160 P CB 0.825 32.557 31.700 0.055 0.000 0.992 161 N N 0.869 119.654 118.700 0.141 0.000 2.235 161 N HA 0.094 4.833 4.740 -0.000 0.000 0.231 161 N C -0.614 174.992 175.510 0.160 0.000 1.177 161 N CA -0.581 52.619 53.050 0.250 0.000 0.874 161 N CB 0.124 38.738 38.487 0.212 0.000 1.097 161 N HN 0.159 nan 8.380 nan 0.000 0.518 162 N N 0.603 119.252 118.700 -0.085 0.000 2.314 162 N HA 0.222 4.962 4.740 -0.000 0.000 0.294 162 N C -1.746 173.435 175.510 -0.547 0.000 1.029 162 N CA -0.526 52.413 53.050 -0.185 0.000 0.845 162 N CB 1.240 39.654 38.487 -0.121 0.000 1.321 162 N HN 0.242 nan 8.380 nan 0.000 0.481 163 W N 2.595 123.430 121.300 -0.774 0.000 2.170 163 W HA 0.475 5.135 4.660 -0.000 0.000 0.336 163 W C 0.042 176.384 176.519 -0.295 0.000 1.283 163 W CA 0.165 57.055 57.345 -0.758 0.000 1.224 163 W CB 0.662 29.908 29.460 -0.356 0.000 1.132 163 W HN 0.310 nan 8.180 nan 0.000 0.571 164 S N 5.717 120.629 115.700 -1.312 0.000 2.603 164 S HA 0.341 4.811 4.470 -0.000 0.000 0.274 164 S C -2.039 171.689 174.600 -1.454 0.000 1.168 164 S CA -1.228 56.344 58.200 -1.047 0.000 0.963 164 S CB 1.655 64.529 63.200 -0.543 0.000 1.078 164 S HN 0.251 nan 8.310 nan 0.000 0.477 165 P HA -0.058 nan 4.420 nan 0.000 0.221 165 P C 0.911 177.989 177.300 -0.370 0.000 1.145 165 P CA 0.892 63.564 63.100 -0.713 0.000 0.795 165 P CB 0.179 31.693 31.700 -0.310 0.000 0.775 166 E N -0.298 119.695 120.200 -0.346 0.000 2.150 166 E HA -0.059 4.290 4.350 -0.000 0.000 0.193 166 E C 0.933 177.425 176.600 -0.181 0.000 0.985 166 E CA 0.273 56.549 56.400 -0.208 0.000 0.814 166 E CB -0.960 28.634 29.700 -0.176 0.000 0.752 166 E HN 0.336 nan 8.360 nan 0.000 0.466 167 L N 1.317 122.387 121.223 -0.254 0.000 2.543 167 L HA -0.039 4.301 4.340 -0.000 0.000 0.285 167 L C 0.704 177.544 176.870 -0.050 0.000 1.236 167 L CA 0.756 55.504 54.840 -0.154 0.000 0.871 167 L CB 0.120 42.066 42.059 -0.188 0.000 1.121 167 L HN -0.081 nan 8.230 nan 0.000 0.501 168 R N 0.614 121.109 120.500 -0.008 0.000 2.739 168 R HA 0.594 4.934 4.340 -0.000 0.000 0.271 168 R C 0.162 176.491 176.300 0.048 0.000 1.010 168 R CA 0.127 56.243 56.100 0.027 0.000 0.897 168 R CB 1.865 32.169 30.300 0.007 0.000 1.236 168 R HN 0.777 nan 8.270 nan 0.000 0.466 169 G N 1.422 110.260 108.800 0.064 0.000 2.582 169 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.288 169 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.288 169 G C 0.435 175.391 174.900 0.093 0.000 1.247 169 G CA 0.267 45.408 45.100 0.069 0.000 0.972 169 G HN 0.430 nan 8.290 nan 0.000 0.557 170 L N 1.860 123.127 121.223 0.073 0.000 2.051 170 L HA 0.019 4.359 4.340 -0.000 0.000 0.214 170 L C 3.253 180.178 176.870 0.092 0.000 1.076 170 L CA 3.386 58.272 54.840 0.075 0.000 0.758 170 L CB -1.209 40.875 42.059 0.041 0.000 0.890 170 L HN 0.982 nan 8.230 nan 0.000 0.433 171 G N -1.760 107.089 108.800 0.082 0.000 2.422 171 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 171 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 171 G C 1.804 176.802 174.900 0.163 0.000 1.140 171 G CA 0.770 45.928 45.100 0.097 0.000 0.775 171 G HN 0.355 nan 8.290 nan 0.000 0.545 172 R N -0.271 120.331 120.500 0.171 0.000 2.066 172 R HA 0.073 4.413 4.340 -0.000 0.000 0.232 172 R C 2.358 178.866 176.300 0.347 0.000 1.131 172 R CA 0.884 57.142 56.100 0.263 0.000 0.955 172 R CB -0.381 30.051 30.300 0.220 0.000 0.851 172 R HN 0.225 nan 8.270 nan 0.000 0.432 173 L N 0.780 122.177 121.223 0.289 0.000 2.083 173 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 173 L C 2.438 179.499 176.870 0.318 0.000 1.083 173 L CA 1.712 56.762 54.840 0.349 0.000 0.752 173 L CB -0.952 41.353 42.059 0.410 0.000 0.899 173 L HN 0.324 nan 8.230 nan 0.000 0.433 174 R N -1.125 119.505 120.500 0.217 0.000 2.075 174 R HA -0.185 4.154 4.340 -0.000 0.000 0.232 174 R C 2.242 178.642 176.300 0.167 0.000 1.126 174 R CA 1.307 57.488 56.100 0.135 0.000 0.963 174 R CB -0.447 29.907 30.300 0.090 0.000 0.858 174 R HN 0.175 nan 8.270 nan 0.000 0.435 175 F N 2.526 122.552 119.950 0.127 0.000 2.046 175 F HA -0.207 4.320 4.527 -0.000 0.000 0.297 175 F C 2.155 178.033 175.800 0.129 0.000 1.123 175 F CA 1.723 59.795 58.000 0.119 0.000 1.199 175 F CB -0.386 38.727 39.000 0.189 0.000 0.972 175 F HN -0.060 nan 8.300 nan 0.000 0.474 176 I N -1.953 118.759 120.570 0.236 0.000 2.286 176 I HA -0.217 3.952 4.170 -0.000 0.000 0.248 176 I C 2.029 178.216 176.117 0.117 0.000 1.115 176 I CA 1.934 63.352 61.300 0.197 0.000 1.392 176 I CB -1.609 36.670 38.000 0.465 0.000 1.065 176 I HN 0.143 nan 8.210 nan 0.000 0.418 177 T N 1.850 116.519 114.554 0.192 0.000 2.720 177 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 177 T C 1.682 176.396 174.700 0.023 0.000 1.037 177 T CA 2.317 64.537 62.100 0.200 0.000 1.144 177 T CB -0.575 68.432 68.868 0.231 0.000 0.864 177 T HN 0.554 nan 8.240 nan 0.000 0.444 178 N N 0.487 119.113 118.700 -0.123 0.000 2.270 178 N HA 0.056 4.796 4.740 -0.000 0.000 0.181 178 N C 2.154 177.446 175.510 -0.363 0.000 1.016 178 N CA 0.652 53.574 53.050 -0.213 0.000 0.870 178 N CB -0.075 38.293 38.487 -0.199 0.000 0.979 178 N HN 0.318 nan 8.380 nan 0.000 0.431 179 A N 0.704 123.152 122.820 -0.619 0.000 1.898 179 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 179 A C 1.621 178.871 177.584 -0.557 0.000 1.181 179 A CA 1.083 52.609 52.037 -0.852 0.000 0.620 179 A CB -0.549 17.520 19.000 -1.552 0.000 0.819 179 A HN 0.159 nan 8.150 nan 0.000 0.442 180 F N 0.347 120.172 119.950 -0.209 0.000 2.234 180 F HA -0.014 4.513 4.527 -0.000 0.000 0.296 180 F C 2.622 178.358 175.800 -0.107 0.000 1.089 180 F CA 1.726 59.666 58.000 -0.100 0.000 1.343 180 F CB -0.295 38.706 39.000 0.002 0.000 1.040 180 F HN 0.373 nan 8.300 nan 0.000 0.498 181 T N -4.065 110.517 114.554 0.047 0.000 3.004 181 T HA 0.280 4.630 4.350 -0.000 0.000 0.266 181 T C 1.468 175.991 174.700 -0.295 0.000 0.986 181 T CA -0.130 61.969 62.100 -0.002 0.000 0.902 181 T CB 0.239 69.112 68.868 0.007 0.000 1.118 181 T HN 0.136 nan 8.240 nan 0.000 0.522 182 R N -0.465 119.864 120.500 -0.286 0.000 2.556 182 R HA 0.451 4.791 4.340 -0.000 0.000 0.276 182 R C 0.603 176.830 176.300 -0.122 0.000 0.931 182 R CA -0.301 55.651 56.100 -0.246 0.000 1.061 182 R CB 0.380 30.596 30.300 -0.139 0.000 1.432 182 R HN 0.349 nan 8.270 nan 0.000 0.547 183 M N 1.086 120.559 119.600 -0.213 0.000 2.246 183 M HA -0.084 4.395 4.480 -0.000 0.000 0.327 183 M C 0.375 176.563 176.300 -0.186 0.000 1.090 183 M CA 1.431 56.590 55.300 -0.235 0.000 1.087 183 M CB 0.542 32.892 32.600 -0.416 0.000 1.587 183 M HN 0.103 nan 8.290 nan 0.000 0.444 184 R N 2.067 122.449 120.500 -0.197 0.000 5.225 184 R HA 0.303 4.643 4.340 -0.000 0.000 0.088 184 R C -0.651 175.581 176.300 -0.113 0.000 0.705 184 R CA -0.380 55.489 56.100 -0.385 0.000 1.064 184 R CB 0.415 30.102 30.300 -1.022 0.000 1.417 184 R HN 0.596 nan 8.270 nan 0.000 0.390 185 F N 0.592 120.551 119.950 0.015 0.000 2.399 185 F HA 0.428 4.955 4.527 -0.000 0.000 0.328 185 F C 0.209 175.981 175.800 -0.046 0.000 1.084 185 F CA -0.583 57.425 58.000 0.012 0.000 1.053 185 F CB 1.441 40.409 39.000 -0.053 0.000 1.209 185 F HN 0.121 nan 8.300 nan 0.000 0.502 186 C N 1.152 120.542 119.300 0.150 0.000 3.044 186 C HA 0.589 5.049 4.460 -0.000 0.000 0.315 186 C C -0.631 174.292 174.990 -0.111 0.000 1.320 186 C CA -1.204 57.847 59.018 0.055 0.000 1.582 186 C CB 1.620 29.433 27.740 0.121 0.000 2.039 186 C HN 0.579 nan 8.230 nan 0.000 0.466 187 F N 0.987 120.996 119.950 0.099 0.000 2.399 187 F HA 0.376 4.903 4.527 -0.000 0.000 0.328 187 F C -1.209 174.626 175.800 0.060 0.000 1.084 187 F CA -1.492 56.550 58.000 0.070 0.000 1.053 187 F CB 0.452 39.487 39.000 0.058 0.000 1.209 187 F HN 0.392 nan 8.300 nan 0.000 0.502 188 P HA -0.235 nan 4.420 nan 0.000 0.222 188 P C -0.830 176.549 177.300 0.131 0.000 1.155 188 P CA 1.666 64.851 63.100 0.142 0.000 0.890 188 P CB -0.369 31.406 31.700 0.124 0.000 0.790 189 N N -1.333 117.458 118.700 0.152 0.000 2.422 189 N HA 0.338 5.078 4.740 -0.000 0.000 0.266 189 N C 0.569 176.172 175.510 0.155 0.000 1.007 189 N CA -0.621 52.502 53.050 0.122 0.000 0.941 189 N CB 0.532 39.069 38.487 0.084 0.000 1.115 189 N HN -0.140 nan 8.380 nan 0.000 0.492 190 G N 1.664 110.544 108.800 0.133 0.000 2.524 190 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.275 190 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.275 190 G C -0.161 174.837 174.900 0.164 0.000 0.634 190 G CA 0.095 45.277 45.100 0.137 0.000 2.066 190 G HN 0.748 nan 8.290 nan 0.000 0.557 191 Q N 0.523 120.471 119.800 0.248 0.000 2.274 191 Q HA 0.511 4.851 4.340 -0.000 0.000 0.260 191 Q C -0.251 175.959 176.000 0.350 0.000 0.974 191 Q CA -0.899 55.087 55.803 0.304 0.000 0.876 191 Q CB 1.031 29.962 28.738 0.321 0.000 1.297 191 Q HN 0.301 nan 8.270 nan 0.000 0.446 192 L N 3.291 124.684 121.223 0.282 0.000 2.290 192 L HA 0.266 4.605 4.340 -0.000 0.000 0.284 192 L C -0.350 176.650 176.870 0.216 0.000 1.078 192 L CA -0.437 54.511 54.840 0.179 0.000 0.815 192 L CB 0.981 43.087 42.059 0.079 0.000 1.162 192 L HN 0.697 nan 8.230 nan 0.000 0.435 193 D N 3.946 124.431 120.400 0.141 0.000 2.274 193 D HA 0.198 4.838 4.640 -0.000 0.000 0.239 193 D C 0.430 176.726 176.300 -0.008 0.000 1.104 193 D CA -0.357 53.723 54.000 0.134 0.000 0.840 193 D CB 0.995 41.825 40.800 0.051 0.000 1.100 193 D HN 0.306 nan 8.370 nan 0.000 0.477 194 M N 3.944 123.405 119.600 -0.232 0.000 2.551 194 M HA 0.108 4.587 4.480 -0.000 0.000 0.252 194 M C -0.510 175.378 176.300 -0.687 0.000 1.219 194 M CA 0.166 55.155 55.300 -0.519 0.000 0.978 194 M CB -0.445 31.762 32.600 -0.654 0.000 1.533 194 M HN 0.622 nan 8.290 nan 0.000 0.474 195 Y N -1.964 118.373 120.300 0.061 0.000 2.572 195 Y HA 0.256 4.806 4.550 -0.000 0.000 0.274 195 Y C 1.074 177.005 175.900 0.051 0.000 1.135 195 Y CA -0.303 57.828 58.100 0.051 0.000 1.230 195 Y CB 0.440 38.927 38.460 0.046 0.000 1.293 195 Y HN -0.085 nan 8.280 nan 0.000 0.501 196 S N 1.423 117.231 115.700 0.181 0.000 2.411 196 S HA 0.443 4.913 4.470 -0.000 0.000 0.294 196 S C 0.842 175.574 174.600 0.221 0.000 1.115 196 S CA -0.078 58.215 58.200 0.154 0.000 1.071 196 S CB 0.763 63.949 63.200 -0.023 0.000 0.967 196 S HN 0.398 nan 8.310 nan 0.000 0.488 197 K N 1.198 121.701 120.400 0.171 0.000 2.414 197 K HA 0.538 4.858 4.320 -0.000 0.000 0.204 197 K C 0.437 177.197 176.600 0.268 0.000 1.026 197 K CA 0.431 56.774 56.287 0.093 0.000 1.108 197 K CB -0.428 32.122 32.500 0.083 0.000 0.855 197 K HN 0.800 nan 8.250 nan 0.000 0.517 198 E N 0.378 120.818 120.200 0.400 0.000 2.250 198 E HA 0.565 4.915 4.350 -0.000 0.000 0.265 198 E C 0.365 177.386 176.600 0.702 0.000 1.033 198 E CA -0.148 56.512 56.400 0.433 0.000 0.888 198 E CB 0.765 30.614 29.700 0.247 0.000 1.151 198 E HN 0.767 nan 8.360 nan 0.000 0.412 199 S N 1.189 117.152 115.700 0.438 0.000 2.579 199 S HA 0.179 4.649 4.470 -0.000 0.000 0.275 199 S C -1.358 173.418 174.600 0.293 0.000 1.345 199 S CA -0.230 58.111 58.200 0.234 0.000 1.031 199 S CB 1.026 64.260 63.200 0.056 0.000 0.892 199 S HN 0.492 nan 8.310 nan 0.000 0.529 200 P HA -0.129 nan 4.420 nan 0.000 0.215 200 P C 1.620 179.007 177.300 0.146 0.000 1.157 200 P CA 2.373 65.628 63.100 0.259 0.000 0.874 200 P CB -0.545 31.181 31.700 0.044 0.000 0.790 201 E N 0.224 120.464 120.200 0.067 0.000 2.110 201 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 201 E C 1.549 178.175 176.600 0.042 0.000 0.988 201 E CA 1.720 58.143 56.400 0.038 0.000 0.804 201 E CB -1.420 28.288 29.700 0.013 0.000 0.745 201 E HN 0.530 nan 8.360 nan 0.000 0.458 202 E N -0.323 119.916 120.200 0.064 0.000 2.731 202 E HA 0.712 5.061 4.350 -0.000 0.000 0.220 202 E C -0.139 176.499 176.600 0.063 0.000 1.087 202 E CA 0.077 56.509 56.400 0.053 0.000 1.020 202 E CB 0.123 29.853 29.700 0.049 0.000 1.339 202 E HN 1.015 nan 8.360 nan 0.000 0.444 203 A N 1.203 124.038 122.820 0.025 0.000 2.569 203 A HA 0.933 5.253 4.320 -0.000 0.000 0.290 203 A C -2.466 175.060 177.584 -0.098 0.000 1.136 203 A CA -1.209 50.797 52.037 -0.051 0.000 0.710 203 A CB 0.569 19.504 19.000 -0.109 0.000 1.303 203 A HN 0.430 nan 8.150 nan 0.000 0.413 204 P HA 0.546 nan 4.420 nan 0.000 0.275 204 P C 0.515 177.732 177.300 -0.140 0.000 1.270 204 P CA 0.207 63.226 63.100 -0.135 0.000 0.791 204 P CB 0.315 31.923 31.700 -0.153 0.000 1.089 205 A N 0.837 123.604 122.820 -0.087 0.000 2.662 205 A HA 0.232 4.552 4.320 -0.000 0.000 0.234 205 A C -1.077 176.461 177.584 -0.076 0.000 1.851 205 A CA -0.123 51.879 52.037 -0.058 0.000 0.877 205 A CB -1.875 17.114 19.000 -0.018 0.000 1.697 205 A HN 0.471 nan 8.150 nan 0.000 0.700 206 P HA -0.217 nan 4.420 nan 0.000 0.237 206 P C 0.097 177.353 177.300 -0.074 0.000 1.132 206 P CA 1.357 64.462 63.100 0.008 0.000 0.939 206 P CB -0.719 31.058 31.700 0.128 0.000 0.749 207 L N -1.247 119.841 121.223 -0.225 0.000 2.737 207 L HA 0.057 4.396 4.340 -0.000 0.000 0.275 207 L C 1.141 177.986 176.870 -0.043 0.000 1.179 207 L CA 0.513 55.179 54.840 -0.291 0.000 0.970 207 L CB -0.937 40.797 42.059 -0.542 0.000 1.268 207 L HN -0.006 nan 8.230 nan 0.000 0.485 208 K N 6.481 126.920 120.400 0.065 0.000 2.292 208 K HA 0.598 4.917 4.320 -0.000 0.000 0.257 208 K C -2.563 174.089 176.600 0.087 0.000 0.940 208 K CA -1.976 54.367 56.287 0.093 0.000 0.811 208 K CB 0.847 33.340 32.500 -0.011 0.000 1.120 208 K HN 0.314 nan 8.250 nan 0.000 0.428 209 P HA -0.150 nan 4.420 nan 0.000 0.263 209 P C 1.168 178.078 177.300 -0.650 0.000 1.168 209 P CA -0.065 62.692 63.100 -0.572 0.000 0.759 209 P CB 0.262 31.186 31.700 -1.293 0.000 0.782 210 W N 5.366 126.455 121.300 -0.353 0.000 2.290 210 W HA -0.296 4.364 4.660 -0.000 0.000 0.311 210 W C 1.361 177.769 176.519 -0.185 0.000 1.238 210 W CA 1.520 58.740 57.345 -0.208 0.000 1.255 210 W CB -2.157 27.216 29.460 -0.144 0.000 1.145 210 W HN 0.311 nan 8.180 nan 0.000 0.506 211 F N 0.808 120.009 119.950 -1.248 0.000 2.604 211 F HA 0.452 4.979 4.527 -0.000 0.000 0.298 211 F C 2.343 177.862 175.800 -0.468 0.000 1.131 211 F CA 0.641 57.923 58.000 -1.196 0.000 1.457 211 F CB -1.593 36.407 39.000 -1.666 0.000 1.095 211 F HN -0.083 nan 8.300 nan 0.000 0.574 212 A N 1.195 123.699 122.820 -0.525 0.000 2.014 212 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 212 A C 1.172 178.703 177.584 -0.087 0.000 1.163 212 A CA 0.406 52.308 52.037 -0.226 0.000 0.652 212 A CB -0.810 18.018 19.000 -0.288 0.000 0.808 212 A HN 0.402 nan 8.150 nan 0.000 0.449 213 I N 2.178 122.706 120.570 -0.069 0.000 2.325 213 I HA 0.206 4.376 4.170 -0.000 0.000 0.291 213 I C -2.135 174.016 176.117 0.056 0.000 1.019 213 I CA -2.232 59.077 61.300 0.014 0.000 1.302 213 I CB 1.328 39.355 38.000 0.044 0.000 1.401 213 I HN 0.100 nan 8.210 nan 0.000 0.485 214 P HA 0.128 nan 4.420 nan 0.000 0.267 214 P C -0.224 177.140 177.300 0.106 0.000 1.209 214 P CA 0.088 63.235 63.100 0.079 0.000 0.763 214 P CB 0.864 32.604 31.700 0.066 0.000 0.816 215 G N 3.112 111.991 108.800 0.132 0.000 2.605 215 G HA2 0.498 4.458 3.960 -0.000 0.000 0.296 215 G HA3 0.498 4.458 3.960 -0.000 0.000 0.296 215 G C -2.294 172.701 174.900 0.158 0.000 1.304 215 G CA -1.414 43.777 45.100 0.151 0.000 0.941 215 G HN 0.086 nan 8.290 nan 0.000 0.475 216 P HA -0.067 nan 4.420 nan 0.000 0.215 216 P C 2.208 179.635 177.300 0.212 0.000 1.153 216 P CA 1.630 64.828 63.100 0.164 0.000 0.853 216 P CB 0.051 31.843 31.700 0.155 0.000 0.788 217 V N -1.970 118.083 119.914 0.232 0.000 2.323 217 V HA -0.114 4.006 4.120 -0.000 0.000 0.244 217 V C 2.324 178.628 176.094 0.350 0.000 1.041 217 V CA 1.857 64.339 62.300 0.303 0.000 1.025 217 V CB -2.177 29.765 31.823 0.197 0.000 0.656 217 V HN 0.036 nan 8.190 nan 0.000 0.451 218 A N -0.285 122.702 122.820 0.278 0.000 2.019 218 A HA -0.189 4.131 4.320 -0.000 0.000 0.219 218 A C 2.288 179.987 177.584 0.191 0.000 1.164 218 A CA 1.707 53.894 52.037 0.250 0.000 0.644 218 A CB -0.644 18.488 19.000 0.221 0.000 0.805 218 A HN 0.646 nan 8.150 nan 0.000 0.449 219 E N -0.817 119.485 120.200 0.171 0.000 2.347 219 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 219 E C 1.259 177.916 176.600 0.094 0.000 1.008 219 E CA 0.754 57.225 56.400 0.118 0.000 0.852 219 E CB 0.071 29.834 29.700 0.106 0.000 0.783 219 E HN 0.708 nan 8.360 nan 0.000 0.505 220 E N -1.344 118.932 120.200 0.126 0.000 2.571 220 E HA 0.084 4.434 4.350 -0.000 0.000 0.222 220 E C -0.791 175.680 176.600 -0.214 0.000 0.904 220 E CA -0.071 56.310 56.400 -0.030 0.000 1.157 220 E CB 0.851 30.529 29.700 -0.036 0.000 1.158 220 E HN 0.050 nan 8.360 nan 0.000 0.540 221 Y N -0.365 120.014 120.300 0.130 0.000 2.512 221 Y HA 0.294 4.844 4.550 -0.000 0.000 0.348 221 Y C 0.063 176.080 175.900 0.194 0.000 0.990 221 Y CA -0.747 57.444 58.100 0.153 0.000 1.033 221 Y CB 2.051 40.599 38.460 0.147 0.000 1.259 221 Y HN -0.289 nan 8.280 nan 0.000 0.461 222 S N 2.975 118.917 115.700 0.402 0.000 2.548 222 S HA 0.514 4.984 4.470 -0.000 0.000 0.277 222 S C -0.496 174.348 174.600 0.408 0.000 1.315 222 S CA -0.371 58.095 58.200 0.443 0.000 1.050 222 S CB -0.021 63.560 63.200 0.634 0.000 0.918 222 S HN 0.360 nan 8.310 nan 0.000 0.497 223 I N 2.577 123.412 120.570 0.441 0.000 2.389 223 I HA 0.524 4.694 4.170 -0.000 0.000 0.288 223 I C -0.020 176.434 176.117 0.561 0.000 0.999 223 I CA -0.644 60.922 61.300 0.444 0.000 1.129 223 I CB 1.545 39.830 38.000 0.475 0.000 1.288 223 I HN 0.584 nan 8.210 nan 0.000 0.444 224 A N 7.217 130.304 122.820 0.445 0.000 2.330 224 A HA 0.941 5.261 4.320 -0.000 0.000 0.327 224 A C -0.811 177.084 177.584 0.519 0.000 1.155 224 A CA -0.350 51.952 52.037 0.441 0.000 0.803 224 A CB 0.826 19.925 19.000 0.164 0.000 1.208 224 A HN 0.737 nan 8.150 nan 0.000 0.477 225 F N -0.751 119.355 119.950 0.260 0.000 2.923 225 F HA 0.857 5.383 4.527 -0.000 0.000 0.323 225 F C 0.048 175.965 175.800 0.194 0.000 1.189 225 F CA -0.540 57.593 58.000 0.222 0.000 0.930 225 F CB 1.349 40.513 39.000 0.273 0.000 1.414 225 F HN 1.018 nan 8.300 nan 0.000 0.496 226 G N 0.158 108.960 108.800 0.002 0.000 3.747 226 G HA2 0.341 4.301 3.960 -0.000 0.000 0.289 226 G HA3 0.341 4.301 3.960 -0.000 0.000 0.289 226 G C -1.526 173.360 174.900 -0.024 0.000 3.650 226 G CA 0.119 45.141 45.100 -0.129 0.000 0.560 226 G HN 1.258 nan 8.290 nan 0.000 0.267 227 H N 0.133 119.193 119.070 -0.016 0.000 2.381 227 H HA 0.121 4.677 4.556 -0.000 0.000 0.252 227 H C 0.771 176.223 175.328 0.208 0.000 0.920 227 H CA -0.123 55.873 56.048 -0.087 0.000 1.100 227 H CB 0.020 29.583 29.762 -0.332 0.000 1.435 227 H HN 0.382 nan 8.280 nan 0.000 0.454 228 W N 2.830 124.139 121.300 0.015 0.000 1.092 228 W HA 0.073 4.733 4.660 -0.000 0.000 0.577 228 W C 1.226 177.778 176.519 0.054 0.000 0.565 228 W CA 0.110 57.487 57.345 0.054 0.000 2.662 228 W CB -0.096 29.584 29.460 0.367 0.000 0.931 228 W HN 0.500 nan 8.180 nan 0.000 0.161 229 A N 0.294 123.337 122.820 0.370 0.000 1.902 229 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 229 A C 2.130 179.976 177.584 0.437 0.000 1.181 229 A CA 2.003 54.248 52.037 0.347 0.000 0.623 229 A CB -0.896 18.253 19.000 0.249 0.000 0.818 229 A HN 0.479 nan 8.150 nan 0.000 0.443 230 S N -0.108 115.930 115.700 0.563 0.000 2.474 230 S HA -0.026 4.444 4.470 -0.000 0.000 0.235 230 S C 1.687 176.384 174.600 0.161 0.000 0.997 230 S CA 0.887 59.326 58.200 0.398 0.000 0.949 230 S CB -0.422 63.054 63.200 0.459 0.000 0.766 230 S HN 0.372 nan 8.310 nan 0.000 0.517 231 L N 1.607 122.844 121.223 0.024 0.000 2.261 231 L HA -0.042 4.298 4.340 -0.000 0.000 0.216 231 L C 1.142 177.927 176.870 -0.142 0.000 1.114 231 L CA 1.902 56.524 54.840 -0.362 0.000 0.777 231 L CB -1.420 40.318 42.059 -0.535 0.000 0.910 231 L HN 0.483 nan 8.230 nan 0.000 0.440 232 E N -1.143 119.054 120.200 -0.005 0.000 2.883 232 E HA -0.306 4.044 4.350 -0.000 0.000 0.271 232 E C 1.122 177.692 176.600 -0.049 0.000 1.049 232 E CA 0.364 56.767 56.400 0.005 0.000 0.817 232 E CB -1.462 28.238 29.700 -0.001 0.000 1.407 232 E HN 0.751 nan 8.360 nan 0.000 0.434 233 G N 0.007 108.756 108.800 -0.086 0.000 2.267 233 G HA2 -0.402 3.558 3.960 -0.000 0.000 0.257 233 G HA3 -0.402 3.558 3.960 -0.000 0.000 0.257 233 G C 0.276 175.078 174.900 -0.163 0.000 0.998 233 G CA 1.067 46.092 45.100 -0.126 0.000 0.620 233 G HN 0.392 nan 8.290 nan 0.000 0.529 234 K N -0.045 120.263 120.400 -0.153 0.000 2.106 234 K HA 0.605 4.925 4.320 -0.000 0.000 0.246 234 K C 1.110 177.613 176.600 -0.162 0.000 0.987 234 K CA -0.416 55.780 56.287 -0.152 0.000 0.904 234 K CB 1.426 33.856 32.500 -0.116 0.000 1.071 234 K HN 1.458 nan 8.250 nan 0.000 0.453 235 G N 0.774 109.491 108.800 -0.138 0.000 2.160 235 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.244 235 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.244 235 G C -0.294 174.532 174.900 -0.125 0.000 1.022 235 G CA 0.296 45.337 45.100 -0.099 0.000 0.741 235 G HN 0.701 nan 8.290 nan 0.000 0.508 236 T N 0.693 115.096 114.554 -0.251 0.000 2.907 236 T HA 0.614 4.963 4.350 -0.000 0.000 0.284 236 T C -1.845 172.701 174.700 -0.257 0.000 1.004 236 T CA -1.211 60.633 62.100 -0.426 0.000 1.063 236 T CB 2.025 70.569 68.868 -0.539 0.000 0.992 236 T HN 0.134 nan 8.240 nan 0.000 0.483 237 P HA 0.384 nan 4.420 nan 0.000 0.269 237 P C 0.086 177.273 177.300 -0.189 0.000 1.215 237 P CA -0.231 62.789 63.100 -0.134 0.000 0.780 237 P CB -0.031 31.628 31.700 -0.068 0.000 0.898 238 E N 0.594 120.712 120.200 -0.136 0.000 2.529 238 E HA 0.346 4.695 4.350 -0.000 0.000 0.259 238 E C 1.288 177.804 176.600 -0.141 0.000 0.966 238 E CA 0.331 56.643 56.400 -0.147 0.000 0.937 238 E CB -1.051 28.603 29.700 -0.077 0.000 0.923 238 E HN 0.916 nan 8.360 nan 0.000 0.468 239 G N 0.997 109.662 108.800 -0.225 0.000 2.195 239 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.224 239 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.224 239 G C 0.314 175.159 174.900 -0.092 0.000 0.990 239 G CA 0.084 45.146 45.100 -0.063 0.000 0.639 239 G HN 1.177 nan 8.290 nan 0.000 0.514 240 I N -0.391 119.978 120.570 -0.335 0.000 2.433 240 I HA 0.638 4.807 4.170 -0.000 0.000 0.292 240 I C -0.925 174.975 176.117 -0.362 0.000 1.001 240 I CA -1.506 59.689 61.300 -0.175 0.000 1.119 240 I CB 1.226 39.109 38.000 -0.195 0.000 1.289 240 I HN 0.021 nan 8.210 nan 0.000 0.438 241 Y N 3.732 124.156 120.300 0.206 0.000 2.363 241 Y HA 0.603 5.153 4.550 -0.000 0.000 0.325 241 Y C 0.386 176.258 175.900 -0.048 0.000 0.984 241 Y CA -0.785 57.388 58.100 0.121 0.000 1.248 241 Y CB 2.009 40.586 38.460 0.195 0.000 1.116 241 Y HN 0.723 nan 8.280 nan 0.000 0.470 242 A N 4.563 127.301 122.820 -0.137 0.000 2.316 242 A HA 0.469 4.788 4.320 -0.000 0.000 0.311 242 A C 0.347 177.795 177.584 -0.228 0.000 1.339 242 A CA -0.312 51.401 52.037 -0.541 0.000 0.960 242 A CB -0.009 18.718 19.000 -0.455 0.000 1.152 242 A HN 1.030 nan 8.150 nan 0.000 0.547 243 L N 1.091 122.189 121.223 -0.209 0.000 2.554 243 L HA 0.116 4.456 4.340 -0.000 0.000 0.225 243 L C 0.460 177.318 176.870 -0.020 0.000 1.104 243 L CA -0.029 54.799 54.840 -0.019 0.000 0.866 243 L CB 0.041 42.124 42.059 0.040 0.000 1.047 243 L HN 0.561 nan 8.230 nan 0.000 0.468 244 D N 0.555 120.912 120.400 -0.072 0.000 2.352 244 D HA 0.066 4.705 4.640 -0.000 0.000 0.245 244 D C 0.427 176.751 176.300 0.040 0.000 1.224 244 D CA 0.310 54.312 54.000 0.004 0.000 0.879 244 D CB 1.240 42.058 40.800 0.030 0.000 1.057 244 D HN -0.078 nan 8.370 nan 0.000 0.491 245 T N 1.782 116.373 114.554 0.061 0.000 3.132 245 T HA 0.329 4.679 4.350 -0.000 0.000 0.274 245 T C 0.787 175.570 174.700 0.137 0.000 1.011 245 T CA 0.038 62.190 62.100 0.085 0.000 0.899 245 T CB 0.256 69.159 68.868 0.057 0.000 1.089 245 T HN 0.620 nan 8.240 nan 0.000 0.543 246 G N 0.835 109.711 108.800 0.126 0.000 2.462 246 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.283 246 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.283 246 G C 1.080 176.063 174.900 0.138 0.000 1.043 246 G CA 0.031 45.209 45.100 0.129 0.000 1.300 246 G HN 0.532 nan 8.290 nan 0.000 0.518 247 C N 0.933 120.280 119.300 0.078 0.000 2.476 247 C HA -0.076 4.384 4.460 -0.000 0.000 0.278 247 C C 3.405 178.439 174.990 0.074 0.000 1.274 247 C CA 2.424 61.488 59.018 0.077 0.000 1.713 247 C CB -1.265 26.505 27.740 0.050 0.000 2.039 247 C HN 1.383 nan 8.230 nan 0.000 0.484 248 C N -0.478 118.834 119.300 0.021 0.000 2.419 248 C HA 0.029 4.488 4.460 -0.000 0.000 0.281 248 C C 1.710 176.751 174.990 0.085 0.000 1.336 248 C CA -0.742 58.271 59.018 -0.008 0.000 1.770 248 C CB -1.795 25.864 27.740 -0.136 0.000 1.929 248 C HN 0.718 nan 8.230 nan 0.000 0.509 249 W N 1.114 122.423 121.300 0.015 0.000 1.716 249 W HA 0.448 5.108 4.660 -0.000 0.000 0.389 249 W C 1.848 178.380 176.519 0.021 0.000 1.745 249 W CA 0.276 57.629 57.345 0.014 0.000 1.911 249 W CB -0.701 28.771 29.460 0.021 0.000 1.416 249 W HN 0.229 nan 8.180 nan 0.000 0.750 250 G N 0.324 109.284 108.800 0.267 0.000 2.586 250 G HA2 0.057 4.017 3.960 -0.000 0.000 0.215 250 G HA3 0.057 4.017 3.960 -0.000 0.000 0.215 250 G C 0.836 175.818 174.900 0.137 0.000 1.128 250 G CA 0.602 45.788 45.100 0.143 0.000 0.774 250 G HN 0.522 nan 8.290 nan 0.000 0.543 251 G N 0.005 108.923 108.800 0.198 0.000 2.441 251 G HA2 0.411 4.371 3.960 -0.000 0.000 0.258 251 G HA3 0.411 4.371 3.960 -0.000 0.000 0.258 251 G C 0.226 175.192 174.900 0.111 0.000 1.487 251 G CA 0.671 45.865 45.100 0.157 0.000 1.058 251 G HN 0.980 nan 8.290 nan 0.000 0.552 252 S N -2.067 113.690 115.700 0.094 0.000 2.618 252 S HA 0.581 5.050 4.470 -0.000 0.000 0.277 252 S C -0.935 173.703 174.600 0.063 0.000 1.138 252 S CA -0.899 57.342 58.200 0.069 0.000 0.844 252 S CB 1.757 64.990 63.200 0.055 0.000 1.127 252 S HN 0.565 nan 8.310 nan 0.000 0.474 253 L N 2.003 123.256 121.223 0.050 0.000 2.290 253 L HA 0.494 4.833 4.340 -0.000 0.000 0.284 253 L C -0.613 176.298 176.870 0.067 0.000 1.078 253 L CA 0.053 54.919 54.840 0.044 0.000 0.815 253 L CB 1.244 43.312 42.059 0.015 0.000 1.162 253 L HN 0.944 nan 8.230 nan 0.000 0.435 254 T N 3.262 117.868 114.554 0.087 0.000 2.807 254 T HA 0.275 4.624 4.350 -0.000 0.000 0.279 254 T C -0.729 174.072 174.700 0.167 0.000 0.993 254 T CA -0.384 61.804 62.100 0.146 0.000 0.970 254 T CB 1.529 70.489 68.868 0.154 0.000 0.950 254 T HN 0.682 nan 8.240 nan 0.000 0.441 255 C N 5.242 124.681 119.300 0.232 0.000 2.369 255 C HA 0.837 5.297 4.460 -0.000 0.000 0.322 255 C C -0.843 174.320 174.990 0.289 0.000 1.258 255 C CA -0.905 58.249 59.018 0.227 0.000 1.487 255 C CB -0.536 27.304 27.740 0.167 0.000 2.165 255 C HN 0.914 nan 8.230 nan 0.000 0.483 256 L N 6.298 127.608 121.223 0.146 0.000 2.305 256 L HA 0.617 4.957 4.340 -0.000 0.000 0.284 256 L C 0.064 176.965 176.870 0.052 0.000 1.013 256 L CA -0.155 54.634 54.840 -0.085 0.000 0.819 256 L CB 0.896 42.745 42.059 -0.350 0.000 1.227 256 L HN 0.817 nan 8.230 nan 0.000 0.417 257 R N 4.323 124.883 120.500 0.100 0.000 2.308 257 R HA 0.051 4.391 4.340 -0.000 0.000 0.305 257 R C 0.399 176.624 176.300 -0.125 0.000 1.053 257 R CA -0.241 55.819 56.100 -0.067 0.000 0.957 257 R CB 0.583 30.916 30.300 0.055 0.000 1.022 257 R HN 0.939 nan 8.270 nan 0.000 0.461 258 W N 4.089 125.173 121.300 -0.359 0.000 2.494 258 W HA -0.088 4.572 4.660 -0.000 0.000 0.286 258 W C 0.454 176.825 176.519 -0.246 0.000 1.218 258 W CA 0.804 57.940 57.345 -0.348 0.000 1.313 258 W CB 0.432 29.656 29.460 -0.393 0.000 1.105 258 W HN 0.717 nan 8.180 nan 0.000 0.561 259 E N 0.164 120.272 120.200 -0.153 0.000 2.333 259 E HA -0.210 4.139 4.350 -0.000 0.000 0.198 259 E C 1.096 177.555 176.600 -0.235 0.000 1.007 259 E CA 1.600 57.895 56.400 -0.174 0.000 0.845 259 E CB -0.148 29.505 29.700 -0.080 0.000 0.766 259 E HN 0.164 nan 8.360 nan 0.000 0.507 260 D N -1.487 118.761 120.400 -0.254 0.000 2.348 260 D HA 0.028 4.668 4.640 -0.000 0.000 0.283 260 D C -0.410 175.761 176.300 -0.216 0.000 1.096 260 D CA 0.121 54.018 54.000 -0.172 0.000 0.863 260 D CB 0.484 41.235 40.800 -0.082 0.000 1.465 260 D HN -0.213 nan 8.370 nan 0.000 0.515 261 K N 0.942 121.150 120.400 -0.320 0.000 3.077 261 K HA -0.251 4.069 4.320 -0.000 0.000 0.264 261 K C -0.124 176.309 176.600 -0.278 0.000 1.008 261 K CA 0.460 56.540 56.287 -0.345 0.000 0.740 261 K CB -2.282 30.054 32.500 -0.273 0.000 1.273 261 K HN 0.514 nan 8.250 nan 0.000 0.477 262 Q N 0.035 119.675 119.800 -0.266 0.000 2.245 262 Q HA 0.422 4.762 4.340 -0.000 0.000 0.256 262 Q C -1.002 174.752 176.000 -0.409 0.000 0.942 262 Q CA -0.689 54.955 55.803 -0.266 0.000 0.896 262 Q CB 0.876 29.473 28.738 -0.235 0.000 1.272 262 Q HN 0.173 nan 8.270 nan 0.000 0.442 263 Y N 2.136 122.246 120.300 -0.316 0.000 2.387 263 Y HA 0.466 5.015 4.550 -0.000 0.000 0.336 263 Y C -0.892 174.726 175.900 -0.471 0.000 1.067 263 Y CA -0.494 57.486 58.100 -0.200 0.000 1.114 263 Y CB 1.257 39.667 38.460 -0.083 0.000 1.208 263 Y HN 0.472 nan 8.280 nan 0.000 0.458 264 F N 1.730 121.795 119.950 0.191 0.000 2.529 264 F HA 0.655 5.181 4.527 -0.000 0.000 0.320 264 F C -0.816 175.047 175.800 0.104 0.000 1.118 264 F CA -1.176 56.894 58.000 0.117 0.000 0.915 264 F CB 1.492 40.536 39.000 0.073 0.000 1.161 264 F HN 0.028 nan 8.300 nan 0.000 0.445 265 V N 2.504 122.551 119.914 0.221 0.000 2.540 265 V HA 0.469 4.589 4.120 -0.000 0.000 0.302 265 V C -0.867 175.287 176.094 0.100 0.000 1.035 265 V CA -0.720 61.663 62.300 0.139 0.000 0.873 265 V CB 1.840 33.715 31.823 0.086 0.000 0.992 265 V HN 0.670 nan 8.190 nan 0.000 0.428 266 Q N 6.964 126.807 119.800 0.071 0.000 2.368 266 Q HA 0.519 4.859 4.340 -0.000 0.000 0.263 266 Q C -2.734 173.287 176.000 0.034 0.000 1.009 266 Q CA -1.904 53.923 55.803 0.039 0.000 0.818 266 Q CB 2.135 30.877 28.738 0.006 0.000 1.239 266 Q HN 0.417 nan 8.270 nan 0.000 0.464 267 P HA 0.103 nan 4.420 nan 0.000 0.272 267 P C -0.772 176.546 177.300 0.030 0.000 1.240 267 P CA -0.211 62.909 63.100 0.034 0.000 0.791 267 P CB 0.785 32.503 31.700 0.030 0.000 0.978 268 S N 0.000 115.724 115.700 0.040 0.000 2.498 268 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 268 S CA 0.000 58.224 58.200 0.040 0.000 1.107 268 S CB 0.000 63.236 63.200 0.061 0.000 0.593 268 S HN 0.000 nan 8.310 nan 0.000 0.517