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 3eax_1_A DATA FIRST_RESID 2 DATA SEQUENCE EMEKEFEQID KSGSWAAIYQ DIRHEASDFP CRVAKLPKNK NRNRYRDVSP DATA SEQUENCE FDHSRIKLHQ EDNDYINASL IKMEEAQRSY ILTQGPLPNT CGHFWEMVWE DATA SEQUENCE QKSRGVVMLN RVMEKGSLKC AQYWPQKEEK EMIFEDTNLK LTLISEDIKS DATA SEQUENCE YYTVRQLELE NLTTQETREI LHFHYTTWPD FGVPESPASF LNFLFKVRES DATA SEQUENCE GSLSPEHGPV VVHCSAGIGR SGTFCLADTC LLLMDKRKDP SSVDIKKVLL DATA SEQUENCE EMRKFRMGLI QTADQLRFSY LAVIEGAKFI MG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.651 176.600 0.085 0.000 1.382 2 E CA 0.000 56.432 56.400 0.054 0.000 0.976 2 E CB 0.000 29.728 29.700 0.046 0.000 0.812 3 M N -0.753 118.907 119.600 0.101 0.000 2.492 3 M HA 0.350 4.830 4.480 -0.001 0.000 0.255 3 M C 1.734 178.194 176.300 0.267 0.000 1.139 3 M CA 1.024 56.431 55.300 0.179 0.000 1.096 3 M CB 0.122 32.793 32.600 0.118 0.000 1.360 3 M HN 0.546 nan 8.290 nan 0.000 0.480 4 E N 1.935 122.242 120.200 0.178 0.000 2.150 4 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 4 E C 1.675 178.420 176.600 0.242 0.000 0.985 4 E CA 1.241 57.757 56.400 0.193 0.000 0.814 4 E CB 0.152 29.902 29.700 0.083 0.000 0.752 4 E HN 0.619 nan 8.360 nan 0.000 0.466 5 K N 0.458 120.957 120.400 0.166 0.000 2.057 5 K HA -0.153 4.166 4.320 -0.001 0.000 0.206 5 K C 2.234 178.910 176.600 0.126 0.000 1.050 5 K CA 1.336 57.699 56.287 0.126 0.000 0.935 5 K CB -0.116 32.433 32.500 0.082 0.000 0.715 5 K HN 0.153 nan 8.250 nan 0.000 0.439 6 E N 0.584 120.874 120.200 0.151 0.000 2.110 6 E HA -0.204 4.145 4.350 -0.001 0.000 0.193 6 E C 1.858 178.500 176.600 0.070 0.000 0.988 6 E CA 0.887 57.349 56.400 0.104 0.000 0.804 6 E CB -0.065 29.741 29.700 0.176 0.000 0.745 6 E HN 0.247 nan 8.360 nan 0.000 0.458 7 F N 1.832 121.843 119.950 0.101 0.000 2.075 7 F HA -0.148 4.378 4.527 -0.001 0.000 0.297 7 F C 1.996 177.843 175.800 0.079 0.000 1.113 7 F CA 1.853 59.935 58.000 0.137 0.000 1.218 7 F CB -0.066 39.118 39.000 0.307 0.000 0.984 7 F HN -0.017 nan 8.300 nan 0.000 0.472 8 E N -0.504 119.857 120.200 0.269 0.000 2.268 8 E HA -0.214 4.136 4.350 -0.001 0.000 0.195 8 E C 2.110 178.684 176.600 -0.043 0.000 0.995 8 E CA 0.625 57.100 56.400 0.125 0.000 0.836 8 E CB -0.115 29.698 29.700 0.188 0.000 0.763 8 E HN 0.402 nan 8.360 nan 0.000 0.491 9 Q N 0.575 120.327 119.800 -0.080 0.000 2.008 9 Q HA -0.068 4.271 4.340 -0.001 0.000 0.196 9 Q C 2.145 177.986 176.000 -0.264 0.000 0.973 9 Q CA 1.085 56.809 55.803 -0.131 0.000 0.826 9 Q CB -0.114 28.564 28.738 -0.101 0.000 0.894 9 Q HN 0.344 nan 8.270 nan 0.000 0.439 10 I N 1.085 121.382 120.570 -0.456 0.000 2.264 10 I HA -0.275 3.895 4.170 -0.001 0.000 0.248 10 I C 1.808 177.502 176.117 -0.705 0.000 1.111 10 I CA 1.356 62.198 61.300 -0.762 0.000 1.382 10 I CB -0.274 36.840 38.000 -1.476 0.000 1.060 10 I HN 0.155 nan 8.210 nan 0.000 0.418 11 D N 0.840 120.930 120.400 -0.516 0.000 2.117 11 D HA -0.192 4.447 4.640 -0.001 0.000 0.198 11 D C 2.173 178.395 176.300 -0.130 0.000 0.982 11 D CA 1.141 55.017 54.000 -0.207 0.000 0.828 11 D CB 0.003 40.688 40.800 -0.191 0.000 0.967 11 D HN 0.133 nan 8.370 nan 0.000 0.464 12 K N 0.026 120.348 120.400 -0.131 0.000 2.032 12 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 12 K C 1.818 178.367 176.600 -0.085 0.000 1.048 12 K CA 1.728 57.968 56.287 -0.078 0.000 0.927 12 K CB -0.094 32.368 32.500 -0.064 0.000 0.712 12 K HN 0.172 nan 8.250 nan 0.000 0.441 13 S N -0.744 114.879 115.700 -0.128 0.000 2.603 13 S HA 0.110 4.580 4.470 -0.001 0.000 0.220 13 S C 0.982 175.514 174.600 -0.113 0.000 0.967 13 S CA 0.299 58.432 58.200 -0.113 0.000 0.920 13 S CB 0.115 63.238 63.200 -0.129 0.000 0.773 13 S HN 0.509 nan 8.310 nan 0.000 0.529 14 G N 1.919 110.640 108.800 -0.132 0.000 2.371 14 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.299 14 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.299 14 G C 0.335 175.181 174.900 -0.091 0.000 1.014 14 G CA 0.417 45.471 45.100 -0.075 0.000 1.097 14 G HN 1.285 nan 8.290 nan 0.000 0.512 15 S N -2.326 113.240 115.700 -0.223 0.000 2.602 15 S HA 0.211 4.680 4.470 -0.001 0.000 0.240 15 S C 1.395 175.901 174.600 -0.156 0.000 0.992 15 S CA 0.305 58.403 58.200 -0.170 0.000 0.971 15 S CB -0.161 62.924 63.200 -0.192 0.000 0.855 15 S HN 0.553 nan 8.310 nan 0.000 0.481 16 W N 2.265 123.518 121.300 -0.078 0.000 2.318 16 W HA -0.181 4.479 4.660 -0.001 0.000 0.313 16 W C 2.764 179.296 176.519 0.021 0.000 1.221 16 W CA 1.392 58.697 57.345 -0.068 0.000 1.266 16 W CB -0.477 28.921 29.460 -0.103 0.000 1.150 16 W HN 0.499 nan 8.180 nan 0.000 0.496 17 A N 0.287 123.265 122.820 0.264 0.000 1.940 17 A HA -0.159 4.160 4.320 -0.001 0.000 0.219 17 A C 2.011 179.712 177.584 0.196 0.000 1.176 17 A CA 2.559 54.732 52.037 0.226 0.000 0.631 17 A CB -1.315 17.773 19.000 0.147 0.000 0.814 17 A HN 0.258 nan 8.150 nan 0.000 0.446 18 A N -0.025 122.861 122.820 0.110 0.000 1.873 18 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 18 A C 1.997 179.626 177.584 0.075 0.000 1.186 18 A CA 1.531 53.606 52.037 0.063 0.000 0.616 18 A CB -0.475 18.530 19.000 0.008 0.000 0.823 18 A HN 0.408 nan 8.150 nan 0.000 0.442 19 I N -1.352 119.261 120.570 0.071 0.000 2.208 19 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 19 I C 2.417 178.651 176.117 0.195 0.000 1.097 19 I CA 1.604 62.955 61.300 0.085 0.000 1.363 19 I CB -1.627 36.383 38.000 0.016 0.000 1.051 19 I HN 0.544 nan 8.210 nan 0.000 0.413 20 Y N 2.012 122.397 120.300 0.142 0.000 2.224 20 Y HA -0.279 4.270 4.550 -0.001 0.000 0.289 20 Y C 2.774 178.743 175.900 0.115 0.000 1.146 20 Y CA 1.995 60.185 58.100 0.151 0.000 1.182 20 Y CB -0.426 38.127 38.460 0.155 0.000 0.983 20 Y HN 0.164 nan 8.280 nan 0.000 0.524 21 Q N 0.731 120.538 119.800 0.012 0.000 2.084 21 Q HA -0.176 4.164 4.340 -0.001 0.000 0.202 21 Q C 1.590 177.566 176.000 -0.039 0.000 0.978 21 Q CA 2.360 58.120 55.803 -0.072 0.000 0.844 21 Q CB -0.527 28.221 28.738 0.017 0.000 0.898 21 Q HN 0.548 nan 8.270 nan 0.000 0.426 22 D N -0.468 119.945 120.400 0.022 0.000 2.123 22 D HA -0.150 4.489 4.640 -0.001 0.000 0.196 22 D C 1.744 178.055 176.300 0.018 0.000 0.992 22 D CA 1.618 55.649 54.000 0.052 0.000 0.833 22 D CB -0.108 40.718 40.800 0.045 0.000 0.954 22 D HN 0.320 nan 8.370 nan 0.000 0.455 23 I N 0.393 120.956 120.570 -0.012 0.000 2.127 23 I HA -0.289 3.881 4.170 -0.001 0.000 0.241 23 I C 2.445 178.521 176.117 -0.068 0.000 1.075 23 I CA 1.195 62.484 61.300 -0.019 0.000 1.334 23 I CB -0.214 37.799 38.000 0.021 0.000 1.040 23 I HN -0.017 nan 8.210 nan 0.000 0.405 24 R N -0.517 119.867 120.500 -0.194 0.000 2.091 24 R HA -0.243 4.097 4.340 -0.001 0.000 0.238 24 R C 2.370 178.667 176.300 -0.004 0.000 1.136 24 R CA 1.824 57.830 56.100 -0.157 0.000 0.959 24 R CB -0.732 29.398 30.300 -0.283 0.000 0.856 24 R HN 0.567 nan 8.270 nan 0.000 0.437 25 H N 0.176 119.186 119.070 -0.100 0.000 2.353 25 H HA -0.068 4.487 4.556 -0.001 0.000 0.300 25 H C 1.848 177.143 175.328 -0.056 0.000 1.090 25 H CA 1.065 57.074 56.048 -0.065 0.000 1.327 25 H CB 0.330 30.061 29.762 -0.053 0.000 1.383 25 H HN 0.195 nan 8.280 nan 0.000 0.508 26 E N 0.689 120.848 120.200 -0.069 0.000 2.299 26 E HA 0.051 4.400 4.350 -0.001 0.000 0.193 26 E C 0.520 177.073 176.600 -0.078 0.000 0.998 26 E CA 0.214 56.530 56.400 -0.141 0.000 0.851 26 E CB 0.133 29.768 29.700 -0.108 0.000 0.795 26 E HN 0.432 nan 8.360 nan 0.000 0.492 27 A N 1.415 124.217 122.820 -0.030 0.000 2.587 27 A HA -0.006 4.313 4.320 -0.001 0.000 0.233 27 A C 0.479 178.026 177.584 -0.060 0.000 1.049 27 A CA 0.243 52.277 52.037 -0.005 0.000 0.754 27 A CB 0.203 19.224 19.000 0.034 0.000 0.977 27 A HN 0.110 nan 8.150 nan 0.000 0.509 28 S N 0.778 116.430 115.700 -0.080 0.000 2.576 28 S HA 0.290 4.759 4.470 -0.001 0.000 0.272 28 S C -0.122 174.241 174.600 -0.395 0.000 1.352 28 S CA 0.171 58.184 58.200 -0.312 0.000 1.021 28 S CB 0.558 63.595 63.200 -0.271 0.000 0.887 28 S HN 0.748 nan 8.310 nan 0.000 0.542 29 D N 0.184 120.117 120.400 -0.778 0.000 2.575 29 D HA 0.565 5.205 4.640 -0.001 0.000 0.250 29 D C -1.520 174.245 176.300 -0.892 0.000 1.279 29 D CA -0.253 53.418 54.000 -0.548 0.000 0.925 29 D CB 0.485 41.124 40.800 -0.269 0.000 1.261 29 D HN 0.213 nan 8.370 nan 0.000 0.567 30 F N 2.798 122.485 119.950 -0.438 0.000 2.611 30 F HA 0.590 5.117 4.527 -0.001 0.000 0.324 30 F C -1.824 173.982 175.800 0.011 0.000 1.061 30 F CA -1.898 55.889 58.000 -0.355 0.000 0.954 30 F CB 1.403 39.996 39.000 -0.679 0.000 1.301 30 F HN 0.103 nan 8.300 nan 0.000 0.482 31 P HA 0.181 nan 4.420 nan 0.000 0.275 31 P C -0.813 176.679 177.300 0.320 0.000 1.228 31 P CA -0.239 63.011 63.100 0.251 0.000 0.786 31 P CB 1.072 32.873 31.700 0.169 0.000 0.927 32 C N 2.641 122.089 119.300 0.246 0.000 2.975 32 C HA 0.291 4.750 4.460 -0.001 0.000 0.234 32 C C 2.015 177.073 174.990 0.114 0.000 1.666 32 C CA -0.273 58.868 59.018 0.205 0.000 1.534 32 C CB -1.283 26.568 27.740 0.185 0.000 2.642 32 C HN 0.686 nan 8.230 nan 0.000 0.516 33 R N 1.379 121.940 120.500 0.102 0.000 2.103 33 R HA -0.128 4.211 4.340 -0.001 0.000 0.234 33 R C 2.254 178.557 176.300 0.004 0.000 1.132 33 R CA 2.104 58.235 56.100 0.052 0.000 0.925 33 R CB -0.768 29.565 30.300 0.056 0.000 0.842 33 R HN 0.444 nan 8.270 nan 0.000 0.430 34 V N 0.449 120.372 119.914 0.015 0.000 2.324 34 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 34 V C 1.957 177.895 176.094 -0.261 0.000 1.060 34 V CA 2.330 64.599 62.300 -0.053 0.000 1.042 34 V CB -0.676 31.182 31.823 0.058 0.000 0.650 34 V HN 0.520 nan 8.190 nan 0.000 0.450 35 A N -0.927 121.775 122.820 -0.196 0.000 2.070 35 A HA -0.146 4.173 4.320 -0.001 0.000 0.220 35 A C 2.085 179.503 177.584 -0.277 0.000 1.159 35 A CA 1.623 53.428 52.037 -0.385 0.000 0.656 35 A CB -0.363 18.665 19.000 0.046 0.000 0.800 35 A HN 0.534 nan 8.150 nan 0.000 0.453 36 K N -0.499 119.813 120.400 -0.146 0.000 2.367 36 K HA 0.270 4.589 4.320 -0.001 0.000 0.194 36 K C 0.268 176.809 176.600 -0.098 0.000 1.027 36 K CA -0.090 56.144 56.287 -0.088 0.000 1.075 36 K CB -0.197 32.288 32.500 -0.025 0.000 0.845 36 K HN 0.471 nan 8.250 nan 0.000 0.529 37 L N 2.255 123.397 121.223 -0.135 0.000 2.514 37 L HA -0.025 4.314 4.340 -0.001 0.000 0.280 37 L C -1.189 175.622 176.870 -0.099 0.000 1.223 37 L CA -1.024 53.755 54.840 -0.102 0.000 0.864 37 L CB 0.000 41.994 42.059 -0.109 0.000 1.118 37 L HN -0.115 nan 8.230 nan 0.000 0.494 38 P HA -0.208 nan 4.420 nan 0.000 0.216 38 P C 1.158 178.432 177.300 -0.045 0.000 1.153 38 P CA 1.364 64.438 63.100 -0.043 0.000 0.858 38 P CB 0.065 31.750 31.700 -0.024 0.000 0.789 39 K N -1.232 119.141 120.400 -0.045 0.000 2.360 39 K HA -0.080 4.240 4.320 -0.001 0.000 0.201 39 K C 1.021 177.595 176.600 -0.042 0.000 1.046 39 K CA 1.359 57.627 56.287 -0.031 0.000 0.945 39 K CB -0.603 31.884 32.500 -0.022 0.000 0.750 39 K HN 0.086 nan 8.250 nan 0.000 0.464 40 N N 1.164 119.800 118.700 -0.106 0.000 2.230 40 N HA 0.003 4.742 4.740 -0.001 0.000 0.202 40 N C 0.888 176.342 175.510 -0.093 0.000 1.119 40 N CA 0.179 53.140 53.050 -0.148 0.000 0.851 40 N CB 0.591 38.776 38.487 -0.504 0.000 0.990 40 N HN 0.341 nan 8.380 nan 0.000 0.497 41 K N 1.936 122.301 120.400 -0.060 0.000 2.074 41 K HA -0.164 4.156 4.320 -0.001 0.000 0.209 41 K C 0.935 177.536 176.600 0.001 0.000 1.048 41 K CA 1.739 58.008 56.287 -0.029 0.000 0.926 41 K CB 0.041 32.530 32.500 -0.019 0.000 0.713 41 K HN 0.198 nan 8.250 nan 0.000 0.444 42 N N -0.096 118.614 118.700 0.017 0.000 2.434 42 N HA -0.045 4.695 4.740 -0.001 0.000 0.196 42 N C 0.585 176.130 175.510 0.059 0.000 1.183 42 N CA 0.237 53.305 53.050 0.030 0.000 0.849 42 N CB 0.266 38.771 38.487 0.030 0.000 0.992 42 N HN 0.180 nan 8.380 nan 0.000 0.460 43 R N -0.910 119.647 120.500 0.096 0.000 2.397 43 R HA 0.233 4.573 4.340 -0.001 0.000 0.241 43 R C -0.479 175.916 176.300 0.159 0.000 0.914 43 R CA -0.229 55.974 56.100 0.172 0.000 1.071 43 R CB 0.169 30.659 30.300 0.318 0.000 1.116 43 R HN 0.209 nan 8.270 nan 0.000 0.524 44 N N 0.838 119.595 118.700 0.095 0.000 2.405 44 N HA 0.151 4.890 4.740 -0.001 0.000 0.299 44 N C 0.209 175.688 175.510 -0.052 0.000 1.075 44 N CA -0.233 52.850 53.050 0.055 0.000 0.884 44 N CB 2.372 40.901 38.487 0.071 0.000 1.194 44 N HN 0.006 nan 8.380 nan 0.000 0.491 45 R N 1.338 121.745 120.500 -0.155 0.000 2.075 45 R HA 0.091 4.431 4.340 -0.001 0.000 0.220 45 R C -0.350 175.684 176.300 -0.444 0.000 1.118 45 R CA 1.052 56.919 56.100 -0.389 0.000 0.986 45 R CB 0.219 30.146 30.300 -0.622 0.000 0.884 45 R HN 0.477 nan 8.270 nan 0.000 0.439 46 Y N 0.050 120.358 120.300 0.013 0.000 2.376 46 Y HA 0.388 4.937 4.550 -0.001 0.000 0.340 46 Y C 0.709 176.619 175.900 0.016 0.000 0.965 46 Y CA -1.155 56.952 58.100 0.011 0.000 1.078 46 Y CB 1.727 40.190 38.460 0.005 0.000 1.193 46 Y HN -0.110 nan 8.280 nan 0.000 0.452 47 R N 0.637 121.243 120.500 0.178 0.000 2.148 47 R HA -0.107 4.232 4.340 -0.001 0.000 0.227 47 R C 0.513 176.869 176.300 0.095 0.000 1.103 47 R CA 1.604 57.766 56.100 0.103 0.000 0.983 47 R CB 0.027 30.373 30.300 0.077 0.000 0.874 47 R HN 0.716 nan 8.270 nan 0.000 0.451 48 D N -0.070 120.393 120.400 0.105 0.000 2.325 48 D HA -0.004 4.636 4.640 -0.001 0.000 0.225 48 D C -0.123 176.218 176.300 0.069 0.000 1.096 48 D CA 0.135 54.177 54.000 0.069 0.000 0.844 48 D CB 0.468 41.289 40.800 0.036 0.000 0.925 48 D HN -0.062 nan 8.370 nan 0.000 0.513 49 V N 0.974 120.953 119.914 0.109 0.000 2.383 49 V HA 0.247 4.366 4.120 -0.001 0.000 0.261 49 V C -0.356 175.777 176.094 0.065 0.000 0.987 49 V CA -0.583 61.772 62.300 0.091 0.000 0.853 49 V CB 0.914 32.848 31.823 0.184 0.000 1.095 49 V HN 0.034 nan 8.190 nan 0.000 0.461 50 S N 4.831 120.540 115.700 0.016 0.000 2.568 50 S HA 0.707 5.177 4.470 -0.001 0.000 0.302 50 S C -2.744 171.802 174.600 -0.090 0.000 1.082 50 S CA -1.246 56.967 58.200 0.022 0.000 1.009 50 S CB 2.518 65.753 63.200 0.059 0.000 1.069 50 S HN 0.500 nan 8.310 nan 0.000 0.500 51 P HA 0.371 nan 4.420 nan 0.000 0.290 51 P C -0.996 176.269 177.300 -0.058 0.000 1.276 51 P CA -0.510 62.511 63.100 -0.132 0.000 0.808 51 P CB 0.318 31.994 31.700 -0.040 0.000 0.966 52 F N 1.401 121.377 119.950 0.043 0.000 2.496 52 F HA 0.019 4.546 4.527 -0.001 0.000 0.344 52 F C 1.937 177.725 175.800 -0.020 0.000 1.155 52 F CA 0.319 58.340 58.000 0.034 0.000 1.302 52 F CB -0.381 38.601 39.000 -0.030 0.000 1.159 52 F HN 0.313 nan 8.300 nan 0.000 0.595 53 D N 0.187 120.741 120.400 0.257 0.000 2.144 53 D HA -0.204 4.436 4.640 -0.001 0.000 0.199 53 D C 2.002 178.369 176.300 0.112 0.000 0.984 53 D CA 1.994 56.092 54.000 0.163 0.000 0.834 53 D CB -0.428 40.467 40.800 0.159 0.000 0.955 53 D HN 0.788 nan 8.370 nan 0.000 0.465 54 H N 0.081 119.200 119.070 0.081 0.000 2.491 54 H HA 0.054 4.609 4.556 -0.001 0.000 0.290 54 H C 1.385 176.748 175.328 0.057 0.000 1.050 54 H CA 1.663 57.712 56.048 0.001 0.000 1.309 54 H CB -0.102 29.554 29.762 -0.177 0.000 1.392 54 H HN 0.035 nan 8.280 nan 0.000 0.554 55 S N 0.157 115.636 115.700 -0.367 0.000 2.701 55 S HA 0.152 4.622 4.470 -0.001 0.000 0.242 55 S C 0.673 175.261 174.600 -0.020 0.000 1.025 55 S CA -0.833 57.301 58.200 -0.110 0.000 1.016 55 S CB -0.021 63.136 63.200 -0.072 0.000 0.977 55 S HN 0.617 nan 8.310 nan 0.000 0.546 56 R N 1.211 121.701 120.500 -0.017 0.000 2.594 56 R HA 0.375 4.715 4.340 -0.001 0.000 0.272 56 R C -0.337 175.951 176.300 -0.020 0.000 1.074 56 R CA -0.576 55.514 56.100 -0.016 0.000 1.105 56 R CB 0.225 30.537 30.300 0.019 0.000 1.008 56 R HN 0.120 nan 8.270 nan 0.000 0.472 57 I N 2.544 123.075 120.570 -0.065 0.000 2.474 57 I HA 0.138 4.308 4.170 -0.001 0.000 0.287 57 I C 0.337 176.409 176.117 -0.074 0.000 1.048 57 I CA -0.266 60.992 61.300 -0.068 0.000 1.383 57 I CB 1.123 39.054 38.000 -0.115 0.000 1.412 57 I HN 0.656 nan 8.210 nan 0.000 0.531 58 K N 5.639 126.032 120.400 -0.011 0.000 2.206 58 K HA 0.454 4.773 4.320 -0.001 0.000 0.264 58 K C -0.879 175.745 176.600 0.039 0.000 0.967 58 K CA -1.012 55.289 56.287 0.024 0.000 0.844 58 K CB 1.852 34.404 32.500 0.086 0.000 1.099 58 K HN 0.182 nan 8.250 nan 0.000 0.441 59 L N 2.992 124.208 121.223 -0.012 0.000 2.397 59 L HA 0.088 4.428 4.340 -0.001 0.000 0.271 59 L C 0.472 177.427 176.870 0.141 0.000 1.148 59 L CA 0.256 55.076 54.840 -0.032 0.000 0.825 59 L CB -0.010 42.000 42.059 -0.081 0.000 1.117 59 L HN 0.590 nan 8.230 nan 0.000 0.456 60 H N 3.411 122.489 119.070 0.014 0.000 2.799 60 H HA 0.285 4.841 4.556 -0.001 0.000 0.225 60 H C -0.298 175.047 175.328 0.029 0.000 1.904 60 H CA -0.398 55.667 56.048 0.028 0.000 1.344 60 H CB 0.080 29.871 29.762 0.048 0.000 1.744 60 H HN 0.535 nan 8.280 nan 0.000 0.542 61 Q N 0.261 120.138 119.800 0.128 0.000 2.391 61 Q HA 0.345 4.685 4.340 -0.001 0.000 0.279 61 Q C -0.890 175.142 176.000 0.053 0.000 1.028 61 Q CA -0.964 54.886 55.803 0.078 0.000 0.836 61 Q CB 2.007 30.782 28.738 0.061 0.000 1.414 61 Q HN 0.286 nan 8.270 nan 0.000 0.397 62 E N 0.618 120.844 120.200 0.044 0.000 3.570 62 E HA -0.039 4.311 4.350 -0.001 0.000 0.298 62 E C -0.255 176.363 176.600 0.031 0.000 1.489 62 E CA 0.884 57.304 56.400 0.034 0.000 1.457 62 E CB 0.190 29.907 29.700 0.029 0.000 1.247 62 E HN 0.955 nan 8.360 nan 0.000 0.778 63 D N -0.516 119.901 120.400 0.027 0.000 4.486 63 D HA -0.257 4.382 4.640 -0.001 0.000 0.217 63 D C -0.316 175.998 176.300 0.024 0.000 0.900 63 D CA 2.064 56.079 54.000 0.026 0.000 2.015 63 D CB -0.829 39.989 40.800 0.031 0.000 1.125 63 D HN 0.315 nan 8.370 nan 0.000 0.408 64 N N -0.096 118.615 118.700 0.018 0.000 2.500 64 N HA 0.271 5.011 4.740 -0.001 0.000 0.291 64 N C -1.332 174.173 175.510 -0.008 0.000 1.092 64 N CA 0.201 53.259 53.050 0.013 0.000 0.890 64 N CB 1.490 39.980 38.487 0.006 0.000 1.466 64 N HN 0.432 nan 8.380 nan 0.000 0.507 65 D N 1.634 122.051 120.400 0.029 0.000 2.342 65 D HA -0.010 4.629 4.640 -0.001 0.000 0.221 65 D C -0.012 176.291 176.300 0.005 0.000 1.101 65 D CA -0.062 53.948 54.000 0.017 0.000 0.837 65 D CB -0.448 40.384 40.800 0.053 0.000 0.938 65 D HN 0.356 nan 8.370 nan 0.000 0.508 66 Y N 1.015 121.257 120.300 -0.098 0.000 2.304 66 Y HA 0.486 5.035 4.550 -0.001 0.000 0.328 66 Y C -0.546 175.277 175.900 -0.129 0.000 1.123 66 Y CA -0.820 57.226 58.100 -0.091 0.000 1.218 66 Y CB 0.595 39.017 38.460 -0.063 0.000 1.207 66 Y HN 0.019 nan 8.280 nan 0.000 0.495 67 I N 6.009 125.878 120.570 -1.169 0.000 2.722 67 I HA 0.213 4.382 4.170 -0.001 0.000 0.292 67 I C -1.387 174.134 176.117 -0.993 0.000 1.267 67 I CA -0.813 59.983 61.300 -0.839 0.000 1.036 67 I CB 1.559 39.329 38.000 -0.383 0.000 1.281 67 I HN 0.639 nan 8.210 nan 0.000 0.423 68 N N 6.395 124.740 118.700 -0.591 0.000 2.671 68 N HA 0.463 5.203 4.740 -0.001 0.000 0.274 68 N C -1.141 174.254 175.510 -0.193 0.000 1.188 68 N CA 0.308 53.189 53.050 -0.281 0.000 1.065 68 N CB 0.139 38.599 38.487 -0.045 0.000 1.415 68 N HN 0.653 nan 8.380 nan 0.000 0.511 69 A N 1.401 124.095 122.820 -0.210 0.000 2.547 69 A HA 0.652 4.972 4.320 -0.001 0.000 0.297 69 A C -0.927 176.594 177.584 -0.104 0.000 1.056 69 A CA -0.662 51.294 52.037 -0.136 0.000 0.688 69 A CB 1.164 20.068 19.000 -0.160 0.000 1.282 69 A HN 0.340 nan 8.150 nan 0.000 0.400 70 S N 0.529 116.195 115.700 -0.057 0.000 2.536 70 S HA 0.644 5.114 4.470 -0.001 0.000 0.298 70 S C -0.933 173.672 174.600 0.008 0.000 1.083 70 S CA -0.544 57.644 58.200 -0.020 0.000 0.995 70 S CB 1.599 64.797 63.200 -0.002 0.000 1.058 70 S HN 1.113 nan 8.310 nan 0.000 0.488 71 L N 3.332 124.568 121.223 0.022 0.000 2.260 71 L HA 0.548 4.887 4.340 -0.001 0.000 0.289 71 L C -1.097 175.753 176.870 -0.033 0.000 1.057 71 L CA -0.072 54.768 54.840 0.000 0.000 0.811 71 L CB -0.180 41.875 42.059 -0.007 0.000 1.184 71 L HN 0.623 nan 8.230 nan 0.000 0.429 72 I N 5.864 126.397 120.570 -0.061 0.000 2.306 72 I HA 0.271 4.441 4.170 -0.001 0.000 0.288 72 I C 0.046 175.942 176.117 -0.369 0.000 1.036 72 I CA -0.435 60.724 61.300 -0.234 0.000 1.221 72 I CB 0.667 38.696 38.000 0.048 0.000 1.385 72 I HN 0.598 nan 8.210 nan 0.000 0.472 73 K N 7.848 127.723 120.400 -0.876 0.000 2.281 73 K HA 0.394 4.713 4.320 -0.001 0.000 0.272 73 K C -0.730 175.637 176.600 -0.389 0.000 1.048 73 K CA -0.712 55.273 56.287 -0.503 0.000 0.898 73 K CB 0.744 33.031 32.500 -0.355 0.000 1.128 73 K HN 0.440 nan 8.250 nan 0.000 0.460 74 M N 4.198 123.714 119.600 -0.140 0.000 2.206 74 M HA 0.083 4.563 4.480 -0.001 0.000 0.353 74 M C 0.932 177.230 176.300 -0.004 0.000 1.242 74 M CA -0.002 55.292 55.300 -0.010 0.000 1.179 74 M CB 0.450 33.101 32.600 0.085 0.000 1.374 74 M HN 0.742 nan 8.290 nan 0.000 0.427 75 E N 2.761 122.975 120.200 0.023 0.000 2.035 75 E HA -0.260 4.089 4.350 -0.001 0.000 0.204 75 E C 1.478 178.090 176.600 0.019 0.000 1.025 75 E CA 2.212 58.627 56.400 0.025 0.000 0.835 75 E CB 0.195 29.930 29.700 0.059 0.000 0.764 75 E HN 0.762 nan 8.360 nan 0.000 0.457 76 E N -0.552 119.668 120.200 0.033 0.000 2.085 76 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 76 E C 1.786 178.393 176.600 0.012 0.000 0.994 76 E CA 1.052 57.466 56.400 0.023 0.000 0.801 76 E CB -0.162 29.557 29.700 0.032 0.000 0.743 76 E HN 0.356 nan 8.360 nan 0.000 0.453 77 A N 0.107 122.938 122.820 0.018 0.000 2.167 77 A HA -0.062 4.257 4.320 -0.001 0.000 0.214 77 A C 0.634 178.207 177.584 -0.019 0.000 1.151 77 A CA 0.427 52.469 52.037 0.008 0.000 0.735 77 A CB 0.139 19.159 19.000 0.034 0.000 0.802 77 A HN 0.310 nan 8.150 nan 0.000 0.467 78 Q N -1.531 118.253 119.800 -0.027 0.000 2.463 78 Q HA -0.197 4.142 4.340 -0.001 0.000 0.299 78 Q C -0.062 175.883 176.000 -0.093 0.000 1.353 78 Q CA 1.531 57.302 55.803 -0.052 0.000 0.828 78 Q CB -1.513 27.198 28.738 -0.045 0.000 1.157 78 Q HN 0.873 nan 8.270 nan 0.000 0.436 79 R N -0.663 119.763 120.500 -0.122 0.000 2.621 79 R HA 0.635 4.974 4.340 -0.001 0.000 0.284 79 R C -1.061 175.028 176.300 -0.352 0.000 0.998 79 R CA -0.278 55.668 56.100 -0.256 0.000 0.895 79 R CB 1.542 31.683 30.300 -0.265 0.000 1.195 79 R HN 0.039 nan 8.270 nan 0.000 0.450 80 S N 2.305 117.724 115.700 -0.469 0.000 2.513 80 S HA 0.632 5.102 4.470 -0.001 0.000 0.299 80 S C -1.729 172.566 174.600 -0.508 0.000 1.087 80 S CA -0.496 57.481 58.200 -0.372 0.000 1.012 80 S CB 1.041 64.120 63.200 -0.202 0.000 1.044 80 S HN 0.445 nan 8.310 nan 0.000 0.485 81 Y N 0.542 120.812 120.300 -0.050 0.000 2.524 81 Y HA 0.575 5.124 4.550 -0.001 0.000 0.347 81 Y C -0.371 175.510 175.900 -0.031 0.000 1.005 81 Y CA -0.963 57.132 58.100 -0.010 0.000 1.025 81 Y CB 0.997 39.483 38.460 0.043 0.000 1.275 81 Y HN 0.441 nan 8.280 nan 0.000 0.460 82 I N 4.156 124.802 120.570 0.127 0.000 2.330 82 I HA 0.274 4.444 4.170 -0.001 0.000 0.289 82 I C -1.204 174.945 176.117 0.054 0.000 1.001 82 I CA -0.628 60.697 61.300 0.042 0.000 1.193 82 I CB 0.947 38.925 38.000 -0.037 0.000 1.345 82 I HN 0.329 nan 8.210 nan 0.000 0.461 83 L N 6.257 127.509 121.223 0.048 0.000 2.289 83 L HA 0.567 4.906 4.340 -0.001 0.000 0.285 83 L C 0.243 177.123 176.870 0.015 0.000 1.049 83 L CA 0.276 55.142 54.840 0.043 0.000 0.804 83 L CB 1.635 43.720 42.059 0.043 0.000 1.195 83 L HN 0.518 nan 8.230 nan 0.000 0.428 84 T N 1.448 116.025 114.554 0.038 0.000 2.812 84 T HA 0.511 4.860 4.350 -0.001 0.000 0.294 84 T C -1.106 173.610 174.700 0.027 0.000 1.159 84 T CA -0.676 61.429 62.100 0.008 0.000 1.008 84 T CB 1.352 70.216 68.868 -0.006 0.000 1.289 84 T HN 0.640 nan 8.240 nan 0.000 0.514 85 Q N 0.818 120.596 119.800 -0.037 0.000 2.260 85 Q HA 0.627 4.967 4.340 -0.001 0.000 0.238 85 Q C 0.538 176.408 176.000 -0.216 0.000 0.948 85 Q CA -0.993 54.773 55.803 -0.062 0.000 0.895 85 Q CB 0.408 29.090 28.738 -0.092 0.000 1.218 85 Q HN 0.749 nan 8.270 nan 0.000 0.470 86 G N 2.012 110.687 108.800 -0.209 0.000 2.340 86 G HA2 0.257 4.217 3.960 -0.001 0.000 0.245 86 G HA3 0.257 4.217 3.960 -0.001 0.000 0.245 86 G C -2.341 172.276 174.900 -0.473 0.000 1.294 86 G CA -0.901 43.926 45.100 -0.455 0.000 0.896 86 G HN 0.450 nan 8.290 nan 0.000 0.522 87 P HA 0.008 nan 4.420 nan 0.000 0.266 87 P C 0.037 177.176 177.300 -0.268 0.000 1.193 87 P CA -0.040 62.741 63.100 -0.531 0.000 0.770 87 P CB 0.629 31.835 31.700 -0.823 0.000 0.836 88 L N 5.200 126.315 121.223 -0.181 0.000 2.387 88 L HA 0.278 4.617 4.340 -0.001 0.000 0.266 88 L C -1.238 175.586 176.870 -0.076 0.000 1.059 88 L CA -2.257 52.515 54.840 -0.112 0.000 0.801 88 L CB 0.702 42.709 42.059 -0.088 0.000 1.223 88 L HN 0.253 nan 8.230 nan 0.000 0.456 89 P HA -0.164 nan 4.420 nan 0.000 0.217 89 P C 0.786 178.074 177.300 -0.019 0.000 1.148 89 P CA 1.336 64.425 63.100 -0.019 0.000 0.834 89 P CB 0.146 31.836 31.700 -0.016 0.000 0.783 90 N N -2.180 116.496 118.700 -0.039 0.000 2.280 90 N HA 0.009 4.749 4.740 -0.001 0.000 0.192 90 N C 0.588 175.998 175.510 -0.166 0.000 1.109 90 N CA 0.812 53.826 53.050 -0.060 0.000 0.855 90 N CB -0.617 37.859 38.487 -0.019 0.000 0.974 90 N HN 0.170 nan 8.380 nan 0.000 0.482 91 T N -3.968 110.490 114.554 -0.159 0.000 3.132 91 T HA 0.240 4.589 4.350 -0.001 0.000 0.274 91 T C 1.412 175.980 174.700 -0.220 0.000 1.011 91 T CA -0.315 61.642 62.100 -0.238 0.000 0.899 91 T CB -0.898 67.973 68.868 0.006 0.000 1.089 91 T HN 0.089 nan 8.240 nan 0.000 0.543 92 C N 1.443 120.639 119.300 -0.172 0.000 2.440 92 C HA 0.175 4.635 4.460 -0.001 0.000 0.278 92 C C 3.036 177.847 174.990 -0.299 0.000 1.295 92 C CA 0.932 59.855 59.018 -0.158 0.000 1.738 92 C CB -1.289 26.500 27.740 0.082 0.000 1.987 92 C HN 0.785 nan 8.230 nan 0.000 0.492 93 G N -0.584 108.063 108.800 -0.254 0.000 2.402 93 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 93 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 93 G C 1.130 175.995 174.900 -0.057 0.000 1.162 93 G CA 0.747 45.733 45.100 -0.191 0.000 0.777 93 G HN 0.731 nan 8.290 nan 0.000 0.539 94 H N -1.213 117.833 119.070 -0.039 0.000 2.353 94 H HA -0.040 4.516 4.556 -0.001 0.000 0.300 94 H C 2.214 177.472 175.328 -0.116 0.000 1.090 94 H CA 1.039 57.052 56.048 -0.058 0.000 1.327 94 H CB -0.136 29.592 29.762 -0.057 0.000 1.383 94 H HN 0.364 nan 8.280 nan 0.000 0.508 95 F N 0.378 120.199 119.950 -0.216 0.000 2.095 95 F HA -0.246 4.281 4.527 -0.001 0.000 0.298 95 F C 1.552 177.079 175.800 -0.455 0.000 1.104 95 F CA 1.444 59.180 58.000 -0.440 0.000 1.232 95 F CB -0.362 38.208 39.000 -0.716 0.000 0.987 95 F HN 0.117 nan 8.300 nan 0.000 0.475 96 W N 0.697 121.924 121.300 -0.121 0.000 2.518 96 W HA -0.020 4.640 4.660 -0.001 0.000 0.273 96 W C 2.504 178.979 176.519 -0.073 0.000 1.247 96 W CA 0.900 58.167 57.345 -0.130 0.000 1.288 96 W CB -0.392 28.980 29.460 -0.147 0.000 1.107 96 W HN 0.114 nan 8.180 nan 0.000 0.586 97 E N 0.811 121.077 120.200 0.110 0.000 2.110 97 E HA -0.280 4.069 4.350 -0.001 0.000 0.193 97 E C 2.105 178.726 176.600 0.035 0.000 0.988 97 E CA 1.510 57.972 56.400 0.104 0.000 0.804 97 E CB -0.284 29.457 29.700 0.069 0.000 0.745 97 E HN 0.308 nan 8.360 nan 0.000 0.458 98 M N 0.310 119.838 119.600 -0.120 0.000 2.067 98 M HA -0.162 4.317 4.480 -0.001 0.000 0.260 98 M C 2.148 178.331 176.300 -0.195 0.000 1.069 98 M CA 1.430 56.599 55.300 -0.218 0.000 1.117 98 M CB -0.046 32.352 32.600 -0.335 0.000 1.334 98 M HN 0.060 nan 8.290 nan 0.000 0.407 99 V N 0.257 120.020 119.914 -0.252 0.000 2.324 99 V HA -0.341 3.779 4.120 -0.001 0.000 0.250 99 V C 2.145 178.259 176.094 0.033 0.000 1.060 99 V CA 2.365 64.584 62.300 -0.135 0.000 1.042 99 V CB -1.128 30.678 31.823 -0.028 0.000 0.650 99 V HN 0.774 nan 8.190 nan 0.000 0.450 100 W N 1.075 122.367 121.300 -0.013 0.000 2.378 100 W HA -0.136 4.524 4.660 -0.001 0.000 0.313 100 W C 2.387 178.884 176.519 -0.036 0.000 1.197 100 W CA 1.921 59.273 57.345 0.012 0.000 1.304 100 W CB -0.226 29.258 29.460 0.040 0.000 1.148 100 W HN 0.348 nan 8.180 nan 0.000 0.494 101 E N -0.167 120.078 120.200 0.076 0.000 2.153 101 E HA -0.245 4.105 4.350 -0.001 0.000 0.194 101 E C 1.943 178.454 176.600 -0.147 0.000 0.988 101 E CA 1.067 57.415 56.400 -0.086 0.000 0.811 101 E CB -0.230 29.236 29.700 -0.389 0.000 0.746 101 E HN 0.202 nan 8.360 nan 0.000 0.466 102 Q N 0.244 119.952 119.800 -0.153 0.000 2.403 102 Q HA 0.044 4.384 4.340 -0.001 0.000 0.203 102 Q C -0.035 175.895 176.000 -0.117 0.000 0.932 102 Q CA 0.244 55.976 55.803 -0.118 0.000 0.945 102 Q CB 0.353 29.018 28.738 -0.123 0.000 1.045 102 Q HN 0.210 nan 8.270 nan 0.000 0.511 103 K N 0.472 120.765 120.400 -0.178 0.000 3.071 103 K HA -0.108 4.212 4.320 -0.001 0.000 0.265 103 K C -0.552 175.986 176.600 -0.104 0.000 1.060 103 K CA 0.309 56.481 56.287 -0.192 0.000 0.767 103 K CB -1.875 30.536 32.500 -0.149 0.000 1.241 103 K HN 0.078 nan 8.250 nan 0.000 0.486 104 S N 0.392 116.037 115.700 -0.091 0.000 2.576 104 S HA 0.145 4.615 4.470 -0.001 0.000 0.276 104 S C 1.277 175.846 174.600 -0.051 0.000 1.339 104 S CA -0.693 57.475 58.200 -0.053 0.000 1.039 104 S CB 1.670 64.834 63.200 -0.060 0.000 0.902 104 S HN 0.290 nan 8.310 nan 0.000 0.516 105 R N 1.062 121.512 120.500 -0.083 0.000 2.250 105 R HA 0.190 4.529 4.340 -0.001 0.000 0.194 105 R C 0.591 176.879 176.300 -0.019 0.000 0.927 105 R CA 0.368 56.366 56.100 -0.169 0.000 1.052 105 R CB 0.135 30.081 30.300 -0.591 0.000 1.055 105 R HN 0.733 nan 8.270 nan 0.000 0.537 106 G N 0.156 108.983 108.800 0.045 0.000 2.563 106 G HA2 0.518 4.478 3.960 -0.001 0.000 0.302 106 G HA3 0.518 4.478 3.960 -0.001 0.000 0.302 106 G C -1.646 173.347 174.900 0.155 0.000 1.301 106 G CA -0.332 44.864 45.100 0.161 0.000 0.965 106 G HN -0.042 nan 8.290 nan 0.000 0.480 107 V N 1.272 121.314 119.914 0.213 0.000 2.444 107 V HA 0.441 4.561 4.120 -0.001 0.000 0.294 107 V C -0.361 175.773 176.094 0.068 0.000 1.022 107 V CA -0.675 61.735 62.300 0.183 0.000 0.850 107 V CB 1.645 33.698 31.823 0.383 0.000 0.992 107 V HN 0.556 nan 8.190 nan 0.000 0.426 108 V N 6.352 126.255 119.914 -0.019 0.000 2.370 108 V HA 0.488 4.607 4.120 -0.001 0.000 0.283 108 V C -0.051 175.883 176.094 -0.266 0.000 1.023 108 V CA -0.321 61.901 62.300 -0.129 0.000 0.857 108 V CB 1.502 33.075 31.823 -0.417 0.000 0.985 108 V HN 0.907 nan 8.190 nan 0.000 0.443 109 M N 6.167 125.588 119.600 -0.299 0.000 2.167 109 M HA 0.526 5.006 4.480 -0.001 0.000 0.333 109 M C -0.684 175.487 176.300 -0.216 0.000 1.030 109 M CA -0.406 54.584 55.300 -0.517 0.000 0.963 109 M CB 1.164 33.447 32.600 -0.528 0.000 1.589 109 M HN 0.560 nan 8.290 nan 0.000 0.431 110 L N 5.537 126.603 121.223 -0.261 0.000 3.017 110 L HA 0.361 4.701 4.340 -0.001 0.000 0.255 110 L C -0.148 176.711 176.870 -0.018 0.000 1.247 110 L CA -0.425 54.368 54.840 -0.078 0.000 1.038 110 L CB -0.750 41.215 42.059 -0.156 0.000 1.380 110 L HN 0.724 nan 8.230 nan 0.000 0.548 111 N N -0.762 117.973 118.700 0.058 0.000 2.732 111 N HA 0.433 5.173 4.740 -0.001 0.000 0.259 111 N C -0.968 174.720 175.510 0.298 0.000 1.402 111 N CA -0.911 52.210 53.050 0.117 0.000 0.829 111 N CB 1.699 40.217 38.487 0.051 0.000 1.495 111 N HN -0.059 nan 8.380 nan 0.000 0.511 112 R N -0.198 120.453 120.500 0.251 0.000 2.643 112 R HA 0.444 4.784 4.340 -0.001 0.000 0.272 112 R C 1.233 177.681 176.300 0.245 0.000 0.995 112 R CA -0.881 55.407 56.100 0.313 0.000 1.032 112 R CB 1.664 32.069 30.300 0.176 0.000 1.126 112 R HN 0.319 nan 8.270 nan 0.000 0.505 113 V N 1.266 121.337 119.914 0.262 0.000 2.392 113 V HA -0.186 3.934 4.120 -0.001 0.000 0.249 113 V C 0.992 177.147 176.094 0.101 0.000 1.059 113 V CA 1.656 64.058 62.300 0.169 0.000 1.051 113 V CB -0.291 31.592 31.823 0.100 0.000 0.658 113 V HN 0.640 nan 8.190 nan 0.000 0.455 114 M N -0.073 119.580 119.600 0.088 0.000 2.253 114 M HA 0.479 4.959 4.480 -0.001 0.000 0.314 114 M C -1.236 175.091 176.300 0.045 0.000 1.019 114 M CA -0.170 55.161 55.300 0.052 0.000 0.932 114 M CB 1.907 34.528 32.600 0.034 0.000 1.606 114 M HN 0.141 nan 8.290 nan 0.000 0.430 115 E N 3.432 123.646 120.200 0.023 0.000 2.340 115 E HA 0.356 4.706 4.350 -0.001 0.000 0.273 115 E C -1.011 175.568 176.600 -0.034 0.000 0.891 115 E CA -0.906 55.490 56.400 -0.007 0.000 0.757 115 E CB 1.959 31.647 29.700 -0.020 0.000 1.231 115 E HN 0.712 nan 8.360 nan 0.000 0.439 116 K N 0.703 121.068 120.400 -0.059 0.000 3.016 116 K HA -0.289 4.030 4.320 -0.001 0.000 0.262 116 K C 0.652 177.251 176.600 -0.002 0.000 1.043 116 K CA 0.667 56.921 56.287 -0.054 0.000 0.761 116 K CB -1.517 30.905 32.500 -0.130 0.000 1.230 116 K HN 1.084 nan 8.250 nan 0.000 0.485 117 G N -0.948 107.857 108.800 0.009 0.000 2.168 117 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.263 117 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.263 117 G C -0.012 174.898 174.900 0.016 0.000 0.977 117 G CA 0.616 45.727 45.100 0.017 0.000 0.659 117 G HN 0.402 nan 8.290 nan 0.000 0.533 118 S N -0.668 115.041 115.700 0.014 0.000 2.566 118 S HA 0.714 5.184 4.470 -0.001 0.000 0.298 118 S C 0.116 174.729 174.600 0.022 0.000 1.083 118 S CA -0.804 57.407 58.200 0.019 0.000 0.978 118 S CB 1.737 64.952 63.200 0.024 0.000 1.073 118 S HN 0.394 nan 8.310 nan 0.000 0.491 119 L N 3.013 124.248 121.223 0.020 0.000 2.315 119 L HA 0.318 4.657 4.340 -0.001 0.000 0.283 119 L C 0.948 177.835 176.870 0.028 0.000 1.089 119 L CA -0.223 54.629 54.840 0.021 0.000 0.833 119 L CB 0.320 42.383 42.059 0.007 0.000 1.170 119 L HN 0.538 nan 8.230 nan 0.000 0.442 120 K N 1.997 122.425 120.400 0.046 0.000 2.374 120 K HA 0.212 4.531 4.320 -0.001 0.000 0.196 120 K C -0.202 176.427 176.600 0.048 0.000 1.023 120 K CA 0.158 56.480 56.287 0.058 0.000 1.103 120 K CB 0.353 32.898 32.500 0.075 0.000 0.848 120 K HN 0.655 nan 8.250 nan 0.000 0.528 121 C N -0.598 118.729 119.300 0.045 0.000 3.268 121 C HA 0.613 5.072 4.460 -0.001 0.000 0.374 121 C C -0.940 174.080 174.990 0.050 0.000 1.126 121 C CA -0.945 58.099 59.018 0.043 0.000 1.162 121 C CB 0.573 28.398 27.740 0.141 0.000 1.503 121 C HN 0.413 nan 8.230 nan 0.000 0.538 122 A N 2.958 125.795 122.820 0.029 0.000 2.366 122 A HA 0.560 4.880 4.320 -0.001 0.000 0.249 122 A C 0.143 177.766 177.584 0.065 0.000 1.084 122 A CA 0.086 52.141 52.037 0.030 0.000 0.794 122 A CB 0.291 19.300 19.000 0.014 0.000 1.034 122 A HN 1.137 nan 8.150 nan 0.000 0.491 123 Q N 1.151 120.911 119.800 -0.067 0.000 2.513 123 Q HA 0.213 4.553 4.340 -0.001 0.000 0.227 123 Q C -0.149 175.762 176.000 -0.148 0.000 1.257 123 Q CA 0.353 55.974 55.803 -0.304 0.000 0.915 123 Q CB -0.652 27.877 28.738 -0.348 0.000 1.507 123 Q HN 0.708 nan 8.270 nan 0.000 0.543 124 Y N 1.123 121.417 120.300 -0.010 0.000 2.490 124 Y HA 0.293 4.843 4.550 -0.001 0.000 0.281 124 Y C -0.575 175.673 175.900 0.580 0.000 1.174 124 Y CA -1.083 57.177 58.100 0.267 0.000 1.295 124 Y CB -0.341 38.174 38.460 0.093 0.000 1.062 124 Y HN 0.394 nan 8.280 nan 0.000 0.522 125 W N 0.465 121.714 121.300 -0.084 0.000 2.936 125 W HA 0.734 5.394 4.660 -0.001 0.000 0.338 125 W C -3.164 173.296 176.519 -0.099 0.000 1.121 125 W CA -3.292 54.013 57.345 -0.068 0.000 1.209 125 W CB 0.837 30.111 29.460 -0.310 0.000 1.420 125 W HN -0.322 nan 8.180 nan 0.000 0.516 126 P HA 0.012 nan 4.420 nan 0.000 0.271 126 P C -0.258 176.988 177.300 -0.090 0.000 1.216 126 P CA 0.488 63.522 63.100 -0.109 0.000 0.771 126 P CB 1.527 33.192 31.700 -0.058 0.000 0.864 127 Q N 1.271 120.972 119.800 -0.164 0.000 2.392 127 Q HA 0.106 4.445 4.340 -0.001 0.000 0.203 127 Q C 0.198 176.181 176.000 -0.027 0.000 0.917 127 Q CA 0.673 56.421 55.803 -0.091 0.000 0.939 127 Q CB 0.347 28.988 28.738 -0.161 0.000 1.063 127 Q HN 0.492 nan 8.270 nan 0.000 0.516 128 K N -0.140 120.236 120.400 -0.040 0.000 2.468 128 K HA 0.175 4.495 4.320 -0.001 0.000 0.252 128 K C -0.352 176.231 176.600 -0.029 0.000 0.932 128 K CA -0.381 55.889 56.287 -0.029 0.000 0.794 128 K CB 1.879 34.354 32.500 -0.041 0.000 1.241 128 K HN -0.183 nan 8.250 nan 0.000 0.428 129 E N 1.265 121.454 120.200 -0.019 0.000 2.086 129 E HA -0.255 4.094 4.350 -0.001 0.000 0.200 129 E C 0.642 177.222 176.600 -0.033 0.000 1.012 129 E CA 1.911 58.298 56.400 -0.022 0.000 0.812 129 E CB 0.092 29.782 29.700 -0.016 0.000 0.743 129 E HN 0.499 nan 8.360 nan 0.000 0.453 130 E N 0.096 120.275 120.200 -0.035 0.000 2.502 130 E HA 0.015 4.365 4.350 -0.001 0.000 0.194 130 E C 0.056 176.624 176.600 -0.052 0.000 1.062 130 E CA 0.478 56.854 56.400 -0.040 0.000 0.867 130 E CB 0.231 29.910 29.700 -0.035 0.000 0.888 130 E HN -0.085 nan 8.360 nan 0.000 0.510 131 K N 2.676 123.040 120.400 -0.060 0.000 2.655 131 K HA 0.082 4.402 4.320 -0.001 0.000 0.213 131 K C -0.072 176.471 176.600 -0.094 0.000 1.126 131 K CA -0.193 56.048 56.287 -0.077 0.000 1.076 131 K CB 0.250 32.702 32.500 -0.080 0.000 1.644 131 K HN 0.296 nan 8.250 nan 0.000 0.523 132 E N 1.500 121.641 120.200 -0.098 0.000 2.428 132 E HA 0.084 4.433 4.350 -0.001 0.000 0.257 132 E C -0.474 176.020 176.600 -0.177 0.000 1.197 132 E CA 0.066 56.393 56.400 -0.121 0.000 0.974 132 E CB 0.856 30.488 29.700 -0.113 0.000 0.976 132 E HN 0.157 nan 8.360 nan 0.000 0.463 133 M N 1.416 120.871 119.600 -0.242 0.000 2.383 133 M HA 0.463 4.943 4.480 -0.001 0.000 0.325 133 M C -0.480 175.462 176.300 -0.597 0.000 1.092 133 M CA -0.674 54.372 55.300 -0.423 0.000 0.961 133 M CB 1.793 34.115 32.600 -0.464 0.000 1.672 133 M HN 0.413 nan 8.290 nan 0.000 0.438 134 I N 2.445 122.635 120.570 -0.633 0.000 2.433 134 I HA 0.398 4.568 4.170 -0.001 0.000 0.292 134 I C -1.348 174.379 176.117 -0.650 0.000 1.001 134 I CA -0.543 60.449 61.300 -0.514 0.000 1.119 134 I CB 1.709 39.558 38.000 -0.251 0.000 1.289 134 I HN 0.549 nan 8.210 nan 0.000 0.438 135 F N 4.713 124.651 119.950 -0.020 0.000 2.307 135 F HA 0.336 4.863 4.527 -0.001 0.000 0.369 135 F C 1.373 177.171 175.800 -0.005 0.000 1.076 135 F CA -0.599 57.407 58.000 0.009 0.000 1.149 135 F CB 0.550 39.587 39.000 0.062 0.000 1.410 135 F HN 0.495 nan 8.300 nan 0.000 0.481 136 E N 1.090 121.339 120.200 0.082 0.000 2.085 136 E HA -0.236 4.114 4.350 -0.001 0.000 0.194 136 E C 1.631 178.273 176.600 0.070 0.000 0.994 136 E CA 1.702 58.130 56.400 0.047 0.000 0.801 136 E CB -0.027 29.683 29.700 0.015 0.000 0.743 136 E HN 0.659 nan 8.360 nan 0.000 0.453 137 D N 0.610 121.066 120.400 0.095 0.000 2.123 137 D HA -0.163 4.477 4.640 -0.001 0.000 0.196 137 D C 1.887 178.249 176.300 0.105 0.000 0.992 137 D CA 2.007 56.063 54.000 0.094 0.000 0.833 137 D CB -0.711 40.145 40.800 0.094 0.000 0.954 137 D HN 0.265 nan 8.370 nan 0.000 0.455 138 T N -3.970 110.660 114.554 0.127 0.000 3.069 138 T HA 0.101 4.451 4.350 -0.001 0.000 0.252 138 T C 0.531 175.264 174.700 0.056 0.000 1.053 138 T CA 0.069 62.231 62.100 0.104 0.000 0.964 138 T CB -0.615 68.326 68.868 0.122 0.000 1.005 138 T HN 0.123 nan 8.240 nan 0.000 0.532 139 N N 0.686 119.423 118.700 0.061 0.000 2.696 139 N HA -0.132 4.608 4.740 -0.001 0.000 0.256 139 N C -1.108 174.382 175.510 -0.033 0.000 1.031 139 N CA 0.380 53.435 53.050 0.008 0.000 0.730 139 N CB -1.806 36.667 38.487 -0.022 0.000 0.894 139 N HN 0.710 nan 8.380 nan 0.000 0.544 140 L N -0.298 120.952 121.223 0.046 0.000 2.371 140 L HA 0.531 4.870 4.340 -0.001 0.000 0.262 140 L C 0.159 177.066 176.870 0.062 0.000 1.006 140 L CA -0.917 53.936 54.840 0.021 0.000 0.818 140 L CB 2.140 44.259 42.059 0.101 0.000 1.354 140 L HN 0.103 nan 8.230 nan 0.000 0.415 141 K N 2.049 122.431 120.400 -0.029 0.000 2.324 141 K HA 0.678 4.998 4.320 -0.001 0.000 0.253 141 K C -1.825 174.725 176.600 -0.083 0.000 0.932 141 K CA -0.668 55.569 56.287 -0.083 0.000 0.799 141 K CB 2.054 34.494 32.500 -0.100 0.000 1.154 141 K HN 0.380 nan 8.250 nan 0.000 0.425 142 L N 2.967 124.113 121.223 -0.129 0.000 2.356 142 L HA 0.514 4.853 4.340 -0.001 0.000 0.277 142 L C -1.410 175.380 176.870 -0.135 0.000 0.996 142 L CA 0.151 54.894 54.840 -0.163 0.000 0.822 142 L CB 2.092 44.031 42.059 -0.199 0.000 1.256 142 L HN 0.661 nan 8.230 nan 0.000 0.413 143 T N 5.404 119.894 114.554 -0.105 0.000 2.848 143 T HA 0.432 4.781 4.350 -0.001 0.000 0.285 143 T C -0.870 173.803 174.700 -0.044 0.000 0.995 143 T CA -0.396 61.662 62.100 -0.070 0.000 0.970 143 T CB 1.425 70.260 68.868 -0.055 0.000 0.976 143 T HN 0.514 nan 8.240 nan 0.000 0.441 144 L N 4.984 126.193 121.223 -0.022 0.000 2.361 144 L HA 0.301 4.640 4.340 -0.001 0.000 0.278 144 L C 0.557 177.424 176.870 -0.005 0.000 1.113 144 L CA 0.140 54.983 54.840 0.005 0.000 0.849 144 L CB -0.164 41.916 42.059 0.035 0.000 1.155 144 L HN 0.602 nan 8.230 nan 0.000 0.452 145 I N 2.381 122.948 120.570 -0.006 0.000 2.927 145 I HA 0.168 4.338 4.170 -0.001 0.000 0.268 145 I C 0.720 176.834 176.117 -0.004 0.000 1.153 145 I CA 0.924 62.220 61.300 -0.006 0.000 1.459 145 I CB -0.790 37.207 38.000 -0.006 0.000 1.149 145 I HN 0.785 nan 8.210 nan 0.000 0.443 146 S N 0.183 115.880 115.700 -0.005 0.000 2.567 146 S HA 0.565 5.035 4.470 -0.001 0.000 0.270 146 S C -0.931 173.664 174.600 -0.009 0.000 1.152 146 S CA -0.816 57.380 58.200 -0.006 0.000 0.835 146 S CB 2.946 66.140 63.200 -0.009 0.000 1.115 146 S HN 0.210 nan 8.310 nan 0.000 0.459 147 E N 0.473 120.667 120.200 -0.009 0.000 2.291 147 E HA 0.409 4.759 4.350 -0.001 0.000 0.276 147 E C -2.292 174.290 176.600 -0.031 0.000 0.896 147 E CA -0.378 56.014 56.400 -0.012 0.000 0.774 147 E CB 1.666 31.378 29.700 0.020 0.000 1.227 147 E HN 0.580 nan 8.360 nan 0.000 0.413 148 D N 5.410 125.775 120.400 -0.059 0.000 2.453 148 D HA 0.309 4.948 4.640 -0.001 0.000 0.238 148 D C -0.755 175.451 176.300 -0.157 0.000 1.088 148 D CA -0.442 53.506 54.000 -0.087 0.000 0.854 148 D CB 0.676 41.430 40.800 -0.077 0.000 1.076 148 D HN 0.470 nan 8.370 nan 0.000 0.533 149 I N 4.453 124.940 120.570 -0.139 0.000 2.312 149 I HA 0.180 4.350 4.170 -0.001 0.000 0.291 149 I C 0.745 176.723 176.117 -0.232 0.000 1.031 149 I CA -0.527 60.664 61.300 -0.181 0.000 1.293 149 I CB 0.593 38.531 38.000 -0.104 0.000 1.403 149 I HN -0.006 nan 8.210 nan 0.000 0.484 150 K N 3.529 123.693 120.400 -0.393 0.000 2.245 150 K HA 0.384 4.704 4.320 -0.001 0.000 0.234 150 K C 1.100 177.564 176.600 -0.225 0.000 1.021 150 K CA -0.523 55.548 56.287 -0.360 0.000 0.898 150 K CB 1.244 33.329 32.500 -0.692 0.000 1.163 150 K HN 0.570 nan 8.250 nan 0.000 0.459 151 S N -0.108 115.565 115.700 -0.046 0.000 2.368 151 S HA -0.203 4.267 4.470 -0.001 0.000 0.225 151 S C 1.830 176.473 174.600 0.072 0.000 1.030 151 S CA 1.626 59.855 58.200 0.049 0.000 0.999 151 S CB -0.634 62.651 63.200 0.142 0.000 0.844 151 S HN 0.665 nan 8.310 nan 0.000 0.459 152 Y N 0.790 121.078 120.300 -0.020 0.000 2.449 152 Y HA 0.553 5.103 4.550 -0.001 0.000 0.254 152 Y C 0.361 176.180 175.900 -0.134 0.000 1.140 152 Y CA -1.795 56.242 58.100 -0.104 0.000 1.272 152 Y CB -0.622 37.812 38.460 -0.044 0.000 1.114 152 Y HN 0.501 nan 8.280 nan 0.000 0.525 153 Y N -2.276 117.699 120.300 -0.541 0.000 2.713 153 Y HA 0.771 5.321 4.550 -0.001 0.000 0.335 153 Y C -1.443 174.338 175.900 -0.198 0.000 1.222 153 Y CA -2.303 55.580 58.100 -0.360 0.000 1.061 153 Y CB 0.936 39.308 38.460 -0.146 0.000 1.314 153 Y HN -0.177 nan 8.280 nan 0.000 0.453 154 T N 2.017 116.489 114.554 -0.137 0.000 2.886 154 T HA 0.633 4.982 4.350 -0.001 0.000 0.292 154 T C -1.519 173.199 174.700 0.031 0.000 1.012 154 T CA -0.676 61.318 62.100 -0.176 0.000 0.982 154 T CB 1.700 70.516 68.868 -0.086 0.000 1.018 154 T HN 0.628 nan 8.240 nan 0.000 0.451 155 V N 4.262 124.135 119.914 -0.069 0.000 2.417 155 V HA 0.579 4.699 4.120 -0.001 0.000 0.291 155 V C -0.046 175.970 176.094 -0.130 0.000 1.024 155 V CA -0.868 61.359 62.300 -0.122 0.000 0.861 155 V CB 1.521 33.282 31.823 -0.103 0.000 0.985 155 V HN 0.715 nan 8.190 nan 0.000 0.436 156 R N 3.431 123.842 120.500 -0.147 0.000 2.740 156 R HA 0.604 4.944 4.340 -0.001 0.000 0.282 156 R C -1.008 175.233 176.300 -0.098 0.000 0.969 156 R CA -0.806 55.243 56.100 -0.085 0.000 0.918 156 R CB 2.381 32.641 30.300 -0.066 0.000 1.175 156 R HN 0.649 nan 8.270 nan 0.000 0.464 157 Q N 2.675 122.441 119.800 -0.057 0.000 2.325 157 Q HA 0.435 4.774 4.340 -0.001 0.000 0.262 157 Q C -0.830 175.159 176.000 -0.018 0.000 0.968 157 Q CA -0.426 55.355 55.803 -0.038 0.000 0.877 157 Q CB 1.826 30.549 28.738 -0.025 0.000 1.253 157 Q HN 0.333 nan 8.270 nan 0.000 0.448 158 L N 1.471 122.690 121.223 -0.006 0.000 2.333 158 L HA 0.535 4.875 4.340 -0.001 0.000 0.269 158 L C -0.307 176.554 176.870 -0.014 0.000 1.010 158 L CA -0.773 54.054 54.840 -0.021 0.000 0.818 158 L CB 2.058 44.091 42.059 -0.044 0.000 1.306 158 L HN 0.573 nan 8.230 nan 0.000 0.430 159 E N 2.582 122.763 120.200 -0.031 0.000 2.129 159 E HA 0.426 4.776 4.350 -0.001 0.000 0.268 159 E C -1.608 174.980 176.600 -0.021 0.000 0.900 159 E CA -0.555 55.844 56.400 -0.002 0.000 0.755 159 E CB 1.727 31.427 29.700 0.001 0.000 1.117 159 E HN 0.482 nan 8.360 nan 0.000 0.410 160 L N 4.416 125.667 121.223 0.047 0.000 2.282 160 L HA 0.466 4.806 4.340 -0.001 0.000 0.288 160 L C -0.776 176.181 176.870 0.145 0.000 1.033 160 L CA -0.440 54.442 54.840 0.070 0.000 0.807 160 L CB 1.248 43.429 42.059 0.203 0.000 1.209 160 L HN 0.679 nan 8.230 nan 0.000 0.423 161 E N 4.536 124.731 120.200 -0.008 0.000 2.199 161 E HA 0.136 4.485 4.350 -0.001 0.000 0.265 161 E C -0.925 175.477 176.600 -0.329 0.000 0.882 161 E CA -0.716 55.630 56.400 -0.090 0.000 0.759 161 E CB 1.310 30.975 29.700 -0.058 0.000 1.148 161 E HN 0.497 nan 8.360 nan 0.000 0.412 162 N N 5.637 123.964 118.700 -0.621 0.000 2.508 162 N HA 0.006 4.745 4.740 -0.001 0.000 0.253 162 N C 0.773 176.081 175.510 -0.335 0.000 1.145 162 N CA -0.087 52.493 53.050 -0.783 0.000 0.973 162 N CB 0.512 38.310 38.487 -1.148 0.000 1.305 162 N HN 0.571 nan 8.380 nan 0.000 0.506 163 L N 2.803 123.886 121.223 -0.233 0.000 2.189 163 L HA -0.157 4.182 4.340 -0.001 0.000 0.214 163 L C 2.206 179.015 176.870 -0.102 0.000 1.097 163 L CA 1.482 56.244 54.840 -0.129 0.000 0.764 163 L CB -0.896 41.106 42.059 -0.096 0.000 0.900 163 L HN 0.478 nan 8.230 nan 0.000 0.436 164 T N -1.857 112.623 114.554 -0.123 0.000 2.821 164 T HA -0.114 4.235 4.350 -0.001 0.000 0.267 164 T C 1.624 176.299 174.700 -0.043 0.000 1.046 164 T CA 1.747 63.803 62.100 -0.072 0.000 1.139 164 T CB -0.151 68.676 68.868 -0.069 0.000 0.871 164 T HN 0.591 nan 8.240 nan 0.000 0.454 165 T N -1.831 112.693 114.554 -0.050 0.000 3.003 165 T HA 0.247 4.597 4.350 -0.001 0.000 0.261 165 T C 0.835 175.542 174.700 0.011 0.000 1.003 165 T CA -0.060 62.043 62.100 0.006 0.000 0.917 165 T CB 0.087 68.993 68.868 0.064 0.000 1.084 165 T HN 0.335 nan 8.240 nan 0.000 0.522 166 Q N 0.068 119.852 119.800 -0.027 0.000 2.362 166 Q HA -0.190 4.149 4.340 -0.001 0.000 0.220 166 Q C -0.019 176.000 176.000 0.032 0.000 0.713 166 Q CA 1.165 56.960 55.803 -0.013 0.000 1.345 166 Q CB -1.421 27.318 28.738 0.002 0.000 1.570 166 Q HN 0.836 nan 8.270 nan 0.000 0.701 167 E N 1.290 121.538 120.200 0.081 0.000 2.383 167 E HA 0.233 4.583 4.350 -0.001 0.000 0.264 167 E C 0.018 176.780 176.600 0.269 0.000 1.050 167 E CA 0.826 57.353 56.400 0.211 0.000 0.896 167 E CB 0.738 30.664 29.700 0.377 0.000 0.982 167 E HN 0.224 nan 8.360 nan 0.000 0.424 168 T N 1.557 116.281 114.554 0.283 0.000 2.906 168 T HA 0.703 5.053 4.350 -0.001 0.000 0.295 168 T C -0.423 174.444 174.700 0.279 0.000 1.075 168 T CA -1.014 61.252 62.100 0.277 0.000 1.005 168 T CB 1.610 70.557 68.868 0.131 0.000 1.136 168 T HN 0.487 nan 8.240 nan 0.000 0.498 169 R N 0.261 120.926 120.500 0.275 0.000 2.698 169 R HA 0.478 4.817 4.340 -0.001 0.000 0.275 169 R C -1.200 175.164 176.300 0.105 0.000 1.001 169 R CA -0.881 55.301 56.100 0.137 0.000 0.896 169 R CB 2.460 32.782 30.300 0.037 0.000 1.218 169 R HN 0.865 nan 8.270 nan 0.000 0.462 170 E N 3.326 123.559 120.200 0.055 0.000 2.200 170 E HA 0.265 4.614 4.350 -0.001 0.000 0.283 170 E C -0.681 175.943 176.600 0.040 0.000 1.015 170 E CA -0.521 55.904 56.400 0.042 0.000 0.819 170 E CB 0.802 30.517 29.700 0.026 0.000 1.081 170 E HN 0.279 nan 8.360 nan 0.000 0.397 171 I N 4.900 125.509 120.570 0.065 0.000 2.433 171 I HA 0.250 4.419 4.170 -0.001 0.000 0.292 171 I C -0.589 175.579 176.117 0.084 0.000 1.001 171 I CA -0.991 60.376 61.300 0.111 0.000 1.119 171 I CB 1.155 39.303 38.000 0.247 0.000 1.289 171 I HN 0.563 nan 8.210 nan 0.000 0.438 172 L N 5.927 127.190 121.223 0.066 0.000 2.275 172 L HA 0.331 4.671 4.340 -0.001 0.000 0.288 172 L C 0.238 177.080 176.870 -0.045 0.000 1.046 172 L CA -0.089 54.714 54.840 -0.063 0.000 0.805 172 L CB 0.235 42.269 42.059 -0.042 0.000 1.193 172 L HN 0.430 nan 8.230 nan 0.000 0.426 173 H N 4.471 123.366 119.070 -0.292 0.000 2.595 173 H HA 0.322 4.877 4.556 -0.001 0.000 0.313 173 H C -1.417 173.705 175.328 -0.343 0.000 1.023 173 H CA -0.505 55.428 56.048 -0.192 0.000 1.218 173 H CB 0.652 30.294 29.762 -0.201 0.000 1.403 173 H HN 0.348 nan 8.280 nan 0.000 0.477 174 F N 4.393 124.252 119.950 -0.151 0.000 2.361 174 F HA 0.185 4.711 4.527 -0.001 0.000 0.364 174 F C 0.487 176.375 175.800 0.148 0.000 1.117 174 F CA -0.487 57.568 58.000 0.092 0.000 1.071 174 F CB 0.722 39.708 39.000 -0.023 0.000 1.188 174 F HN 0.557 nan 8.300 nan 0.000 0.464 175 H N 4.027 123.238 119.070 0.233 0.000 2.638 175 H HA 0.208 4.763 4.556 -0.001 0.000 0.303 175 H C -1.353 174.030 175.328 0.092 0.000 1.034 175 H CA -0.897 55.182 56.048 0.052 0.000 1.225 175 H CB 0.692 30.432 29.762 -0.037 0.000 1.394 175 H HN 0.675 nan 8.280 nan 0.000 0.477 176 Y N 5.021 125.240 120.300 -0.136 0.000 2.452 176 Y HA 0.032 4.582 4.550 -0.001 0.000 0.348 176 Y C 0.965 176.793 175.900 -0.120 0.000 0.985 176 Y CA 0.134 57.968 58.100 -0.443 0.000 1.214 176 Y CB 0.898 38.815 38.460 -0.904 0.000 1.136 176 Y HN 0.694 nan 8.280 nan 0.000 0.523 177 T N -1.188 113.131 114.554 -0.392 0.000 3.092 177 T HA 0.029 4.378 4.350 -0.001 0.000 0.258 177 T C 0.821 175.406 174.700 -0.192 0.000 1.031 177 T CA 0.471 62.396 62.100 -0.292 0.000 0.925 177 T CB -0.307 68.333 68.868 -0.380 0.000 1.036 177 T HN 0.660 nan 8.240 nan 0.000 0.544 178 T N -2.841 111.523 114.554 -0.316 0.000 3.182 178 T HA 0.220 4.570 4.350 -0.001 0.000 0.277 178 T C 0.041 174.796 174.700 0.092 0.000 1.013 178 T CA -0.814 61.207 62.100 -0.132 0.000 0.900 178 T CB -0.276 68.483 68.868 -0.182 0.000 1.098 178 T HN 0.444 nan 8.240 nan 0.000 0.543 179 W N 5.321 126.700 121.300 0.132 0.000 2.368 179 W HA 0.285 4.945 4.660 -0.001 0.000 0.316 179 W C -2.339 174.180 176.519 0.000 0.000 1.375 179 W CA -2.443 54.982 57.345 0.133 0.000 1.261 179 W CB 0.719 30.249 29.460 0.116 0.000 1.298 179 W HN 0.138 nan 8.180 nan 0.000 0.539 180 P HA -0.096 nan 4.420 nan 0.000 0.267 180 P C 0.457 177.850 177.300 0.156 0.000 1.200 180 P CA 0.388 63.535 63.100 0.078 0.000 0.772 180 P CB 1.159 32.838 31.700 -0.035 0.000 0.855 181 D N 0.628 121.050 120.400 0.037 0.000 2.149 181 D HA -0.063 4.576 4.640 -0.001 0.000 0.198 181 D C 0.244 176.319 176.300 -0.375 0.000 0.990 181 D CA 1.540 55.434 54.000 -0.176 0.000 0.839 181 D CB -0.242 40.407 40.800 -0.251 0.000 0.948 181 D HN 0.346 nan 8.370 nan 0.000 0.460 182 F N -0.988 118.996 119.950 0.056 0.000 2.520 182 F HA 0.526 5.052 4.527 -0.001 0.000 0.322 182 F C 1.288 177.097 175.800 0.015 0.000 1.103 182 F CA -0.310 57.709 58.000 0.031 0.000 0.926 182 F CB 1.952 40.956 39.000 0.006 0.000 1.154 182 F HN 0.079 nan 8.300 nan 0.000 0.453 183 G N 1.048 109.968 108.800 0.201 0.000 2.601 183 G HA2 0.014 3.973 3.960 -0.001 0.000 0.252 183 G HA3 0.014 3.973 3.960 -0.001 0.000 0.252 183 G C -0.908 174.000 174.900 0.015 0.000 1.294 183 G CA -0.408 44.736 45.100 0.073 0.000 0.912 183 G HN 1.413 nan 8.290 nan 0.000 0.574 184 V N -3.142 116.651 119.914 -0.202 0.000 3.103 184 V HA 0.881 5.001 4.120 -0.001 0.000 0.318 184 V C -2.284 173.359 176.094 -0.753 0.000 1.114 184 V CA -1.830 60.093 62.300 -0.629 0.000 1.020 184 V CB 1.492 32.878 31.823 -0.728 0.000 1.085 184 V HN 0.807 nan 8.190 nan 0.000 0.446 185 P HA 0.337 nan 4.420 nan 0.000 0.268 185 P C 0.940 178.067 177.300 -0.289 0.000 1.208 185 P CA 0.882 63.580 63.100 -0.670 0.000 0.777 185 P CB 0.477 31.752 31.700 -0.708 0.000 0.875 186 E N 1.072 121.188 120.200 -0.141 0.000 2.047 186 E HA -0.079 4.270 4.350 -0.001 0.000 0.191 186 E C 0.990 177.605 176.600 0.023 0.000 0.987 186 E CA 1.692 58.063 56.400 -0.048 0.000 0.799 186 E CB -0.681 28.994 29.700 -0.042 0.000 0.752 186 E HN 0.618 nan 8.360 nan 0.000 0.449 187 S N -0.792 114.926 115.700 0.030 0.000 2.536 187 S HA 0.531 5.000 4.470 -0.001 0.000 0.298 187 S C -2.301 172.363 174.600 0.105 0.000 1.083 187 S CA -0.798 57.426 58.200 0.040 0.000 0.995 187 S CB 2.516 65.709 63.200 -0.011 0.000 1.058 187 S HN 0.109 nan 8.310 nan 0.000 0.488 188 P HA 0.165 nan 4.420 nan 0.000 0.245 188 P C 1.360 178.652 177.300 -0.014 0.000 1.212 188 P CA 0.431 63.508 63.100 -0.038 0.000 0.774 188 P CB -0.166 31.271 31.700 -0.438 0.000 0.999 189 A N 1.233 124.020 122.820 -0.055 0.000 1.884 189 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 189 A C 2.477 179.977 177.584 -0.140 0.000 1.197 189 A CA 2.546 54.511 52.037 -0.120 0.000 0.637 189 A CB -1.544 17.383 19.000 -0.122 0.000 0.827 189 A HN 0.249 nan 8.150 nan 0.000 0.450 190 S N -1.366 114.284 115.700 -0.084 0.000 2.356 190 S HA -0.107 4.362 4.470 -0.001 0.000 0.223 190 S C 1.692 176.477 174.600 0.307 0.000 1.032 190 S CA 1.375 59.508 58.200 -0.111 0.000 1.005 190 S CB -0.530 62.672 63.200 0.004 0.000 0.867 190 S HN 0.550 nan 8.310 nan 0.000 0.449 191 F N 2.344 122.397 119.950 0.172 0.000 2.095 191 F HA -0.063 4.463 4.527 -0.001 0.000 0.298 191 F C 1.875 177.669 175.800 -0.010 0.000 1.104 191 F CA 1.087 59.136 58.000 0.081 0.000 1.232 191 F CB -0.504 38.533 39.000 0.062 0.000 0.987 191 F HN 0.097 nan 8.300 nan 0.000 0.475 192 L N -0.185 120.936 121.223 -0.172 0.000 2.017 192 L HA -0.277 4.063 4.340 -0.001 0.000 0.208 192 L C 2.315 178.611 176.870 -0.957 0.000 1.073 192 L CA 1.357 55.787 54.840 -0.683 0.000 0.745 192 L CB -0.882 40.778 42.059 -0.666 0.000 0.894 192 L HN 0.139 nan 8.230 nan 0.000 0.432 193 N N -0.059 118.363 118.700 -0.464 0.000 2.104 193 N HA -0.237 4.502 4.740 -0.001 0.000 0.190 193 N C 1.740 177.201 175.510 -0.082 0.000 1.024 193 N CA 1.424 54.356 53.050 -0.196 0.000 0.853 193 N CB -0.433 38.061 38.487 0.012 0.000 1.008 193 N HN 0.233 nan 8.380 nan 0.000 0.424 194 F N 1.721 121.602 119.950 -0.114 0.000 2.134 194 F HA -0.120 4.407 4.527 -0.001 0.000 0.299 194 F C 2.148 177.774 175.800 -0.290 0.000 1.097 194 F CA 0.741 58.601 58.000 -0.233 0.000 1.264 194 F CB -0.471 38.566 39.000 0.061 0.000 1.001 194 F HN -0.036 nan 8.300 nan 0.000 0.479 195 L N 0.089 121.049 121.223 -0.439 0.000 2.017 195 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 195 L C 2.224 178.930 176.870 -0.274 0.000 1.073 195 L CA 1.926 56.486 54.840 -0.467 0.000 0.745 195 L CB -1.282 40.407 42.059 -0.616 0.000 0.894 195 L HN 0.253 nan 8.230 nan 0.000 0.432 196 F N -0.423 119.377 119.950 -0.249 0.000 2.202 196 F HA -0.218 4.309 4.527 -0.001 0.000 0.301 196 F C 2.305 177.981 175.800 -0.207 0.000 1.082 196 F CA 0.383 58.283 58.000 -0.167 0.000 1.313 196 F CB -0.326 38.631 39.000 -0.071 0.000 1.024 196 F HN 0.085 nan 8.300 nan 0.000 0.495 197 K N 0.502 120.827 120.400 -0.126 0.000 2.057 197 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 197 K C 2.078 178.392 176.600 -0.477 0.000 1.050 197 K CA 0.920 57.083 56.287 -0.206 0.000 0.935 197 K CB -0.890 31.447 32.500 -0.272 0.000 0.715 197 K HN 0.170 nan 8.250 nan 0.000 0.439 198 V N 1.578 120.978 119.914 -0.856 0.000 2.343 198 V HA -0.222 3.897 4.120 -0.001 0.000 0.247 198 V C 2.503 178.314 176.094 -0.470 0.000 1.051 198 V CA 1.586 63.203 62.300 -1.138 0.000 1.036 198 V CB -0.465 30.841 31.823 -0.862 0.000 0.654 198 V HN 0.287 nan 8.190 nan 0.000 0.451 199 R N 0.071 120.423 120.500 -0.247 0.000 2.080 199 R HA -0.188 4.151 4.340 -0.001 0.000 0.236 199 R C 2.302 178.562 176.300 -0.066 0.000 1.137 199 R CA 1.868 57.907 56.100 -0.101 0.000 0.943 199 R CB -0.398 29.884 30.300 -0.030 0.000 0.846 199 R HN 0.591 nan 8.270 nan 0.000 0.431 200 E N 0.368 120.538 120.200 -0.050 0.000 2.331 200 E HA -0.149 4.201 4.350 -0.001 0.000 0.199 200 E C 1.830 178.448 176.600 0.029 0.000 1.008 200 E CA 1.376 57.775 56.400 -0.002 0.000 0.843 200 E CB 0.019 29.736 29.700 0.028 0.000 0.761 200 E HN 0.360 nan 8.360 nan 0.000 0.507 201 S N -1.066 114.646 115.700 0.020 0.000 2.496 201 S HA 0.085 4.554 4.470 -0.001 0.000 0.224 201 S C 1.721 176.377 174.600 0.092 0.000 0.996 201 S CA 0.502 58.768 58.200 0.111 0.000 0.927 201 S CB 0.388 63.748 63.200 0.266 0.000 0.774 201 S HN 0.363 nan 8.310 nan 0.000 0.524 202 G N 0.589 109.425 108.800 0.060 0.000 2.176 202 G HA2 -0.304 3.656 3.960 -0.001 0.000 0.253 202 G HA3 -0.304 3.656 3.960 -0.001 0.000 0.253 202 G C 0.970 175.953 174.900 0.140 0.000 0.979 202 G CA 0.449 45.617 45.100 0.112 0.000 0.641 202 G HN 0.599 nan 8.290 nan 0.000 0.530 203 S N -0.212 115.518 115.700 0.050 0.000 2.442 203 S HA 0.093 4.562 4.470 -0.001 0.000 0.236 203 S C 2.050 176.673 174.600 0.037 0.000 1.007 203 S CA 1.281 59.492 58.200 0.018 0.000 0.965 203 S CB -0.090 63.145 63.200 0.058 0.000 0.773 203 S HN 0.518 nan 8.310 nan 0.000 0.504 204 L N 0.857 122.093 121.223 0.021 0.000 2.585 204 L HA 0.184 4.524 4.340 -0.001 0.000 0.226 204 L C 0.453 177.307 176.870 -0.027 0.000 1.113 204 L CA -0.138 54.691 54.840 -0.019 0.000 0.876 204 L CB -0.066 41.976 42.059 -0.029 0.000 1.072 204 L HN 0.073 nan 8.230 nan 0.000 0.468 205 S N 1.624 117.346 115.700 0.037 0.000 2.568 205 S HA 0.051 4.520 4.470 -0.001 0.000 0.282 205 S C -1.227 173.353 174.600 -0.033 0.000 1.338 205 S CA -0.885 57.317 58.200 0.003 0.000 1.045 205 S CB 0.537 63.752 63.200 0.026 0.000 0.873 205 S HN 0.098 nan 8.310 nan 0.000 0.516 206 P HA -0.172 nan 4.420 nan 0.000 0.222 206 P C 1.107 178.332 177.300 -0.126 0.000 1.147 206 P CA 0.951 63.995 63.100 -0.093 0.000 0.790 206 P CB 0.054 31.702 31.700 -0.086 0.000 0.780 207 E N 0.047 120.123 120.200 -0.207 0.000 2.478 207 E HA -0.143 4.207 4.350 -0.001 0.000 0.198 207 E C -0.088 176.269 176.600 -0.404 0.000 1.046 207 E CA 0.553 56.762 56.400 -0.318 0.000 0.870 207 E CB -0.685 28.765 29.700 -0.415 0.000 0.818 207 E HN 0.446 nan 8.360 nan 0.000 0.527 208 H N -0.643 118.394 119.070 -0.055 0.000 2.737 208 H HA 0.551 5.107 4.556 -0.001 0.000 0.358 208 H C 0.442 175.727 175.328 -0.072 0.000 1.187 208 H CA -0.552 55.461 56.048 -0.059 0.000 1.221 208 H CB 1.598 31.334 29.762 -0.044 0.000 1.799 208 H HN 0.129 nan 8.280 nan 0.000 0.568 209 G N 0.630 109.472 108.800 0.071 0.000 2.684 209 G HA2 0.176 4.136 3.960 -0.001 0.000 0.255 209 G HA3 0.176 4.136 3.960 -0.001 0.000 0.255 209 G C -2.270 172.620 174.900 -0.017 0.000 1.219 209 G CA -1.055 44.039 45.100 -0.010 0.000 0.901 209 G HN 0.420 nan 8.290 nan 0.000 0.548 210 P HA 0.082 nan 4.420 nan 0.000 0.268 210 P C 0.252 177.531 177.300 -0.036 0.000 1.205 210 P CA -0.187 62.873 63.100 -0.067 0.000 0.771 210 P CB 1.240 32.895 31.700 -0.075 0.000 0.858 211 V N 4.341 124.246 119.914 -0.015 0.000 2.740 211 V HA 0.003 4.122 4.120 -0.001 0.000 0.303 211 V C -0.039 176.081 176.094 0.043 0.000 1.054 211 V CA 0.056 62.376 62.300 0.032 0.000 1.106 211 V CB 0.891 32.765 31.823 0.085 0.000 0.957 211 V HN 0.223 nan 8.190 nan 0.000 0.486 212 V N 7.363 127.286 119.914 0.015 0.000 2.370 212 V HA 0.412 4.531 4.120 -0.001 0.000 0.279 212 V C -0.084 176.040 176.094 0.049 0.000 1.029 212 V CA -0.308 61.989 62.300 -0.004 0.000 0.870 212 V CB 1.402 33.148 31.823 -0.129 0.000 0.984 212 V HN 0.681 nan 8.190 nan 0.000 0.451 213 V N 5.445 125.391 119.914 0.054 0.000 2.628 213 V HA 0.747 4.867 4.120 -0.001 0.000 0.306 213 V C -0.499 175.635 176.094 0.068 0.000 1.045 213 V CA -0.578 61.714 62.300 -0.012 0.000 0.905 213 V CB 1.749 33.546 31.823 -0.044 0.000 0.997 213 V HN 1.196 nan 8.190 nan 0.000 0.436 214 H N 1.555 120.592 119.070 -0.055 0.000 3.003 214 H HA 0.795 5.351 4.556 -0.001 0.000 0.327 214 H C -0.418 174.871 175.328 -0.064 0.000 1.353 214 H CA -0.233 55.784 56.048 -0.051 0.000 1.142 214 H CB 1.179 30.909 29.762 -0.054 0.000 1.864 214 H HN 0.772 nan 8.280 nan 0.000 0.529 215 C N -0.182 119.126 119.300 0.013 0.000 4.331 215 C HA 0.623 5.082 4.460 -0.001 0.000 0.199 215 C C 1.576 176.657 174.990 0.152 0.000 3.717 215 C CA 0.300 59.290 59.018 -0.047 0.000 1.767 215 C CB 0.689 28.331 27.740 -0.164 0.000 4.439 215 C HN 0.792 nan 8.230 nan 0.000 0.476 216 S N 1.201 116.950 115.700 0.082 0.000 2.355 216 S HA 0.226 4.695 4.470 -0.001 0.000 0.216 216 S C 1.894 176.637 174.600 0.239 0.000 1.037 216 S CA 1.162 59.456 58.200 0.156 0.000 0.955 216 S CB -0.696 62.602 63.200 0.163 0.000 0.877 216 S HN 0.989 nan 8.310 nan 0.000 0.488 217 A N 0.350 123.341 122.820 0.285 0.000 2.195 217 A HA 0.520 4.839 4.320 -0.001 0.000 0.210 217 A C 1.477 179.146 177.584 0.142 0.000 1.165 217 A CA 0.663 52.906 52.037 0.342 0.000 0.806 217 A CB -0.724 18.403 19.000 0.210 0.000 0.847 217 A HN 1.006 nan 8.150 nan 0.000 0.482 218 G N -0.017 108.833 108.800 0.083 0.000 2.272 218 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.280 218 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.280 218 G C 0.551 175.467 174.900 0.026 0.000 1.067 218 G CA 0.918 46.050 45.100 0.054 0.000 0.902 218 G HN 1.369 nan 8.290 nan 0.000 0.500 219 I N -5.471 115.100 120.570 0.002 0.000 4.505 219 I HA 0.378 4.548 4.170 -0.001 0.000 0.294 219 I C 2.022 178.131 176.117 -0.014 0.000 1.144 219 I CA 0.683 61.987 61.300 0.006 0.000 1.325 219 I CB -0.560 37.451 38.000 0.018 0.000 1.663 219 I HN 0.090 nan 8.210 nan 0.000 0.454 220 G N 2.133 110.893 108.800 -0.067 0.000 2.556 220 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.215 220 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.215 220 G C 1.655 176.448 174.900 -0.179 0.000 1.258 220 G CA 1.017 46.051 45.100 -0.110 0.000 0.811 220 G HN 0.287 nan 8.290 nan 0.000 0.557 221 R N 0.293 120.567 120.500 -0.377 0.000 2.090 221 R HA 0.044 4.384 4.340 -0.001 0.000 0.228 221 R C 3.012 179.231 176.300 -0.135 0.000 1.110 221 R CA 1.228 56.990 56.100 -0.563 0.000 0.973 221 R CB -0.352 29.356 30.300 -0.988 0.000 0.869 221 R HN 0.289 nan 8.270 nan 0.000 0.440 222 S N 0.334 115.980 115.700 -0.090 0.000 2.368 222 S HA -0.108 4.361 4.470 -0.001 0.000 0.225 222 S C 2.060 176.715 174.600 0.093 0.000 1.030 222 S CA 1.368 59.578 58.200 0.017 0.000 0.999 222 S CB -0.436 62.758 63.200 -0.010 0.000 0.844 222 S HN 0.619 nan 8.310 nan 0.000 0.459 223 G N 1.321 110.153 108.800 0.054 0.000 2.418 223 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.217 223 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.217 223 G C 1.448 176.415 174.900 0.113 0.000 1.158 223 G CA 1.465 46.607 45.100 0.070 0.000 0.771 223 G HN 0.494 nan 8.290 nan 0.000 0.545 224 T N 0.688 115.336 114.554 0.157 0.000 2.788 224 T HA -0.129 4.221 4.350 -0.001 0.000 0.268 224 T C 1.909 176.830 174.700 0.368 0.000 1.044 224 T CA 1.125 63.369 62.100 0.241 0.000 1.139 224 T CB -0.269 68.757 68.868 0.264 0.000 0.867 224 T HN 0.274 nan 8.240 nan 0.000 0.454 225 F N 1.277 121.416 119.950 0.314 0.000 2.102 225 F HA -0.144 4.382 4.527 -0.001 0.000 0.298 225 F C 2.360 178.166 175.800 0.011 0.000 1.105 225 F CA 0.930 59.100 58.000 0.284 0.000 1.239 225 F CB -0.518 38.605 39.000 0.204 0.000 0.991 225 F HN 0.153 nan 8.300 nan 0.000 0.474 226 C N -0.012 119.273 119.300 -0.025 0.000 2.457 226 C HA -0.051 4.409 4.460 -0.001 0.000 0.278 226 C C 2.597 177.400 174.990 -0.312 0.000 1.309 226 C CA 0.529 59.247 59.018 -0.501 0.000 1.735 226 C CB -1.339 25.921 27.740 -0.800 0.000 1.992 226 C HN 0.635 nan 8.230 nan 0.000 0.493 227 L N 2.320 123.475 121.223 -0.113 0.000 2.017 227 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 227 L C 2.587 179.432 176.870 -0.043 0.000 1.073 227 L CA 2.461 57.280 54.840 -0.035 0.000 0.745 227 L CB -1.053 41.029 42.059 0.038 0.000 0.894 227 L HN 0.256 nan 8.230 nan 0.000 0.432 228 A N -0.711 122.083 122.820 -0.043 0.000 1.877 228 A HA -0.292 4.028 4.320 -0.001 0.000 0.216 228 A C 2.102 179.624 177.584 -0.103 0.000 1.186 228 A CA 1.952 53.953 52.037 -0.060 0.000 0.620 228 A CB -1.148 17.841 19.000 -0.017 0.000 0.822 228 A HN 0.608 nan 8.150 nan 0.000 0.443 229 D N -1.140 119.143 120.400 -0.195 0.000 2.092 229 D HA -0.127 4.513 4.640 -0.001 0.000 0.193 229 D C 1.961 178.260 176.300 -0.002 0.000 0.994 229 D CA 2.133 56.049 54.000 -0.141 0.000 0.828 229 D CB -0.282 40.399 40.800 -0.197 0.000 0.963 229 D HN 0.334 nan 8.370 nan 0.000 0.450 230 T N -0.900 113.682 114.554 0.047 0.000 2.708 230 T HA -0.166 4.184 4.350 -0.001 0.000 0.266 230 T C 2.218 176.938 174.700 0.033 0.000 1.037 230 T CA 1.317 63.469 62.100 0.088 0.000 1.146 230 T CB -0.691 68.250 68.868 0.122 0.000 0.865 230 T HN 0.301 nan 8.240 nan 0.000 0.435 231 C N 0.967 120.270 119.300 0.005 0.000 2.413 231 C HA -0.000 4.459 4.460 -0.001 0.000 0.276 231 C C 2.705 177.691 174.990 -0.007 0.000 1.248 231 C CA 0.494 59.506 59.018 -0.010 0.000 1.742 231 C CB -1.407 26.309 27.740 -0.040 0.000 2.017 231 C HN 0.522 nan 8.230 nan 0.000 0.481 232 L N -0.132 121.089 121.223 -0.004 0.000 2.046 232 L HA -0.162 4.178 4.340 -0.001 0.000 0.208 232 L C 2.601 179.473 176.870 0.005 0.000 1.077 232 L CA 1.232 56.078 54.840 0.010 0.000 0.747 232 L CB -0.604 41.480 42.059 0.041 0.000 0.896 232 L HN 0.395 nan 8.230 nan 0.000 0.432 233 L N -0.869 120.358 121.223 0.006 0.000 2.012 233 L HA -0.269 4.071 4.340 -0.001 0.000 0.210 233 L C 2.568 179.436 176.870 -0.003 0.000 1.073 233 L CA 1.042 55.882 54.840 -0.001 0.000 0.748 233 L CB -0.266 41.797 42.059 0.007 0.000 0.891 233 L HN 0.237 nan 8.230 nan 0.000 0.431 234 L N -0.735 120.491 121.223 0.005 0.000 2.012 234 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 234 L C 2.487 179.355 176.870 -0.003 0.000 1.073 234 L CA 1.918 56.760 54.840 0.004 0.000 0.748 234 L CB -0.647 41.419 42.059 0.011 0.000 0.891 234 L HN 0.251 nan 8.230 nan 0.000 0.431 235 M N -1.534 118.063 119.600 -0.005 0.000 2.358 235 M HA -0.188 4.291 4.480 -0.001 0.000 0.264 235 M C 1.364 177.655 176.300 -0.014 0.000 1.064 235 M CA 1.238 56.532 55.300 -0.009 0.000 1.093 235 M CB -0.313 32.281 32.600 -0.009 0.000 1.401 235 M HN 0.141 nan 8.290 nan 0.000 0.440 236 D N 0.056 120.445 120.400 -0.017 0.000 2.327 236 D HA -0.042 4.598 4.640 -0.001 0.000 0.205 236 D C 1.866 178.151 176.300 -0.025 0.000 0.989 236 D CA 0.805 54.788 54.000 -0.027 0.000 0.873 236 D CB 0.248 41.027 40.800 -0.035 0.000 0.955 236 D HN 0.224 nan 8.370 nan 0.000 0.515 237 K N 0.109 120.498 120.400 -0.018 0.000 2.128 237 K HA 0.029 4.349 4.320 -0.001 0.000 0.202 237 K C 0.541 177.133 176.600 -0.012 0.000 1.050 237 K CA 0.080 56.358 56.287 -0.016 0.000 0.966 237 K CB 0.378 32.871 32.500 -0.013 0.000 0.759 237 K HN 0.021 nan 8.250 nan 0.000 0.454 238 R N 0.525 121.020 120.500 -0.009 0.000 2.549 238 R HA 0.206 4.546 4.340 -0.001 0.000 0.267 238 R C 0.544 176.840 176.300 -0.007 0.000 1.045 238 R CA -0.721 55.376 56.100 -0.006 0.000 1.115 238 R CB 0.412 30.712 30.300 -0.001 0.000 1.121 238 R HN -0.245 nan 8.270 nan 0.000 0.543 239 K N 0.768 121.165 120.400 -0.006 0.000 2.001 239 K HA -0.172 4.148 4.320 -0.001 0.000 0.223 239 K C 0.249 176.846 176.600 -0.005 0.000 1.055 239 K CA 2.259 58.542 56.287 -0.006 0.000 0.965 239 K CB -0.473 32.025 32.500 -0.004 0.000 0.730 239 K HN 0.842 nan 8.250 nan 0.000 0.449 240 D N -0.875 119.524 120.400 -0.002 0.000 2.427 240 D HA 0.159 4.799 4.640 -0.001 0.000 0.226 240 D C -2.356 173.944 176.300 -0.000 0.000 1.076 240 D CA -2.333 51.666 54.000 -0.001 0.000 0.849 240 D CB 1.354 42.156 40.800 0.002 0.000 1.052 240 D HN -0.123 nan 8.370 nan 0.000 0.515 241 P HA -0.190 nan 4.420 nan 0.000 0.216 241 P C 1.345 178.646 177.300 0.001 0.000 1.150 241 P CA 1.516 64.614 63.100 -0.004 0.000 0.843 241 P CB 0.104 31.799 31.700 -0.007 0.000 0.787 242 S N -1.300 114.403 115.700 0.005 0.000 2.595 242 S HA -0.059 4.410 4.470 -0.001 0.000 0.235 242 S C 1.718 176.326 174.600 0.014 0.000 0.974 242 S CA 0.932 59.139 58.200 0.011 0.000 0.942 242 S CB -1.311 61.898 63.200 0.016 0.000 0.766 242 S HN 0.240 nan 8.310 nan 0.000 0.536 243 S N 0.404 116.110 115.700 0.010 0.000 2.496 243 S HA 0.168 4.637 4.470 -0.001 0.000 0.224 243 S C 0.557 175.164 174.600 0.012 0.000 0.996 243 S CA -0.223 57.984 58.200 0.012 0.000 0.927 243 S CB -0.600 62.606 63.200 0.010 0.000 0.774 243 S HN 0.303 nan 8.310 nan 0.000 0.524 244 V N 3.711 123.628 119.914 0.006 0.000 2.458 244 V HA 0.137 4.256 4.120 -0.001 0.000 0.287 244 V C 0.107 176.198 176.094 -0.005 0.000 1.009 244 V CA 0.140 62.440 62.300 -0.000 0.000 1.091 244 V CB 0.333 32.149 31.823 -0.011 0.000 0.960 244 V HN 0.404 nan 8.190 nan 0.000 0.476 245 D N 5.124 125.527 120.400 0.005 0.000 2.443 245 D HA 0.249 4.889 4.640 -0.001 0.000 0.221 245 D C 0.886 177.182 176.300 -0.007 0.000 1.097 245 D CA -0.480 53.526 54.000 0.011 0.000 0.865 245 D CB 1.287 42.109 40.800 0.036 0.000 1.034 245 D HN 0.329 nan 8.370 nan 0.000 0.511 246 I N 3.917 124.436 120.570 -0.084 0.000 2.145 246 I HA -0.330 3.839 4.170 -0.001 0.000 0.244 246 I C 2.391 178.518 176.117 0.016 0.000 1.075 246 I CA 1.423 62.648 61.300 -0.125 0.000 1.332 246 I CB -0.382 37.339 38.000 -0.466 0.000 1.033 246 I HN 0.351 nan 8.210 nan 0.000 0.410 247 K N 0.363 120.818 120.400 0.092 0.000 2.063 247 K HA -0.176 4.143 4.320 -0.001 0.000 0.208 247 K C 2.156 178.821 176.600 0.109 0.000 1.048 247 K CA 1.095 57.475 56.287 0.155 0.000 0.928 247 K CB -0.226 32.385 32.500 0.185 0.000 0.713 247 K HN 0.245 nan 8.250 nan 0.000 0.442 248 K N 0.784 121.233 120.400 0.081 0.000 2.026 248 K HA -0.084 4.236 4.320 -0.001 0.000 0.208 248 K C 2.229 178.879 176.600 0.082 0.000 1.048 248 K CA 0.965 57.295 56.287 0.072 0.000 0.929 248 K CB -0.465 32.069 32.500 0.056 0.000 0.713 248 K HN -0.007 nan 8.250 nan 0.000 0.439 249 V N 1.884 121.842 119.914 0.073 0.000 2.343 249 V HA -0.231 3.889 4.120 -0.001 0.000 0.247 249 V C 2.421 178.583 176.094 0.113 0.000 1.051 249 V CA 1.348 63.700 62.300 0.085 0.000 1.036 249 V CB -0.518 31.339 31.823 0.056 0.000 0.654 249 V HN 0.160 nan 8.190 nan 0.000 0.451 250 L N -0.480 120.810 121.223 0.111 0.000 2.042 250 L HA -0.142 4.198 4.340 -0.001 0.000 0.210 250 L C 2.240 179.201 176.870 0.152 0.000 1.076 250 L CA 1.901 56.824 54.840 0.138 0.000 0.749 250 L CB -0.725 41.430 42.059 0.160 0.000 0.893 250 L HN 0.131 nan 8.230 nan 0.000 0.432 251 L N -0.393 120.909 121.223 0.132 0.000 2.046 251 L HA -0.194 4.145 4.340 -0.001 0.000 0.208 251 L C 2.630 179.586 176.870 0.143 0.000 1.077 251 L CA 1.832 56.743 54.840 0.118 0.000 0.747 251 L CB -1.281 40.827 42.059 0.082 0.000 0.896 251 L HN 0.443 nan 8.230 nan 0.000 0.432 252 E N -0.020 120.275 120.200 0.157 0.000 2.077 252 E HA -0.217 4.133 4.350 -0.001 0.000 0.193 252 E C 2.275 179.078 176.600 0.339 0.000 0.989 252 E CA 1.500 58.026 56.400 0.209 0.000 0.800 252 E CB -0.122 29.698 29.700 0.200 0.000 0.746 252 E HN 0.369 nan 8.360 nan 0.000 0.452 253 M N -0.325 119.465 119.600 0.315 0.000 2.132 253 M HA -0.049 4.430 4.480 -0.001 0.000 0.263 253 M C 2.158 178.711 176.300 0.421 0.000 1.065 253 M CA 1.216 56.755 55.300 0.399 0.000 1.122 253 M CB -0.214 32.524 32.600 0.230 0.000 1.365 253 M HN -0.001 nan 8.290 nan 0.000 0.411 254 R N 0.676 121.354 120.500 0.297 0.000 2.341 254 R HA -0.096 4.244 4.340 -0.001 0.000 0.213 254 R C 1.619 178.143 176.300 0.373 0.000 1.082 254 R CA 0.794 57.075 56.100 0.302 0.000 1.017 254 R CB -0.263 30.168 30.300 0.218 0.000 0.860 254 R HN 0.469 nan 8.270 nan 0.000 0.473 255 K N -0.653 119.901 120.400 0.258 0.000 2.366 255 K HA -0.030 4.289 4.320 -0.001 0.000 0.198 255 K C 1.003 177.633 176.600 0.050 0.000 1.044 255 K CA 0.882 57.238 56.287 0.114 0.000 0.973 255 K CB 0.197 32.549 32.500 -0.247 0.000 0.767 255 K HN 0.118 nan 8.250 nan 0.000 0.475 256 F N -0.040 120.185 119.950 0.459 0.000 2.622 256 F HA 0.234 4.761 4.527 -0.001 0.000 0.288 256 F C 0.746 176.737 175.800 0.318 0.000 1.120 256 F CA -0.249 57.970 58.000 0.365 0.000 1.423 256 F CB 0.622 39.748 39.000 0.210 0.000 1.127 256 F HN -0.226 nan 8.300 nan 0.000 0.588 257 R N 0.921 121.673 120.500 0.420 0.000 2.561 257 R HA 0.402 4.741 4.340 -0.001 0.000 0.266 257 R C -0.844 175.470 176.300 0.024 0.000 1.091 257 R CA -0.688 55.397 56.100 -0.024 0.000 0.927 257 R CB 1.581 31.887 30.300 0.010 0.000 1.240 257 R HN 0.113 nan 8.270 nan 0.000 0.449 258 M N 1.654 121.110 119.600 -0.240 0.000 2.163 258 M HA 0.464 4.944 4.480 -0.001 0.000 0.305 258 M C 0.989 177.311 176.300 0.037 0.000 1.166 258 M CA 1.129 56.436 55.300 0.011 0.000 1.132 258 M CB 0.807 33.392 32.600 -0.026 0.000 1.413 258 M HN 0.797 nan 8.290 nan 0.000 0.478 259 G N 0.733 109.584 108.800 0.085 0.000 2.257 259 G HA2 -0.255 3.705 3.960 -0.001 0.000 0.267 259 G HA3 -0.255 3.705 3.960 -0.001 0.000 0.267 259 G C 0.144 175.108 174.900 0.106 0.000 0.984 259 G CA 0.481 45.633 45.100 0.086 0.000 0.626 259 G HN 0.805 nan 8.290 nan 0.000 0.540 260 L N 1.270 122.560 121.223 0.110 0.000 2.706 260 L HA 0.143 4.482 4.340 -0.001 0.000 0.282 260 L C 0.967 177.931 176.870 0.157 0.000 1.219 260 L CA 0.292 55.201 54.840 0.115 0.000 0.935 260 L CB -0.182 41.954 42.059 0.129 0.000 1.204 260 L HN 0.344 nan 8.230 nan 0.000 0.491 261 I N 2.938 123.584 120.570 0.126 0.000 7.571 261 I HA -0.211 3.959 4.170 -0.001 0.000 0.126 261 I C 0.973 177.197 176.117 0.179 0.000 1.842 261 I CA 0.345 61.732 61.300 0.145 0.000 2.038 261 I CB -0.727 37.413 38.000 0.234 0.000 3.675 261 I HN 0.865 nan 8.210 nan 0.000 0.169 262 Q N 2.319 122.154 119.800 0.058 0.000 2.354 262 Q HA 0.079 4.418 4.340 -0.001 0.000 0.203 262 Q C 1.165 177.142 176.000 -0.038 0.000 0.933 262 Q CA 1.606 57.451 55.803 0.070 0.000 0.901 262 Q CB 0.719 29.453 28.738 -0.007 0.000 1.007 262 Q HN 0.897 nan 8.270 nan 0.000 0.495 263 T N -5.119 109.249 114.554 -0.311 0.000 2.887 263 T HA 0.657 5.007 4.350 -0.001 0.000 0.292 263 T C 0.771 174.912 174.700 -0.931 0.000 1.087 263 T CA -0.233 61.534 62.100 -0.555 0.000 1.009 263 T CB 1.628 70.359 68.868 -0.228 0.000 1.203 263 T HN -0.081 nan 8.240 nan 0.000 0.518 264 A N 0.289 122.638 122.820 -0.786 0.000 2.015 264 A HA -0.011 4.309 4.320 -0.001 0.000 0.219 264 A C 1.935 179.340 177.584 -0.298 0.000 1.163 264 A CA 1.512 53.286 52.037 -0.438 0.000 0.646 264 A CB -0.966 18.002 19.000 -0.052 0.000 0.806 264 A HN 0.919 nan 8.150 nan 0.000 0.448 265 D N -0.900 119.342 120.400 -0.264 0.000 2.178 265 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 265 D C 2.060 178.256 176.300 -0.174 0.000 0.974 265 D CA 1.145 55.006 54.000 -0.232 0.000 0.841 265 D CB -0.053 40.658 40.800 -0.148 0.000 0.953 265 D HN 0.613 nan 8.370 nan 0.000 0.478 266 Q N -0.122 119.596 119.800 -0.137 0.000 2.119 266 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 266 Q C 2.175 178.207 176.000 0.053 0.000 0.972 266 Q CA 0.512 56.315 55.803 -0.000 0.000 0.847 266 Q CB 0.058 28.789 28.738 -0.013 0.000 0.903 266 Q HN 0.134 nan 8.270 nan 0.000 0.433 267 L N 0.700 121.902 121.223 -0.035 0.000 2.017 267 L HA -0.183 4.156 4.340 -0.001 0.000 0.208 267 L C 2.330 179.210 176.870 0.016 0.000 1.073 267 L CA 1.829 56.737 54.840 0.114 0.000 0.745 267 L CB -0.433 41.755 42.059 0.214 0.000 0.894 267 L HN 0.075 nan 8.230 nan 0.000 0.432 268 R N -1.400 118.808 120.500 -0.486 0.000 2.091 268 R HA -0.261 4.078 4.340 -0.001 0.000 0.238 268 R C 2.408 178.619 176.300 -0.149 0.000 1.136 268 R CA 2.104 57.636 56.100 -0.947 0.000 0.959 268 R CB -0.671 28.763 30.300 -1.442 0.000 0.856 268 R HN 0.435 nan 8.270 nan 0.000 0.437 269 F N 1.010 120.840 119.950 -0.199 0.000 2.171 269 F HA -0.185 4.342 4.527 -0.001 0.000 0.300 269 F C 2.197 177.980 175.800 -0.030 0.000 1.090 269 F CA 1.816 59.743 58.000 -0.120 0.000 1.293 269 F CB -0.110 38.780 39.000 -0.184 0.000 1.013 269 F HN 0.013 nan 8.300 nan 0.000 0.486 270 S N -0.429 115.317 115.700 0.077 0.000 2.356 270 S HA -0.222 4.247 4.470 -0.001 0.000 0.223 270 S C 1.709 176.320 174.600 0.018 0.000 1.032 270 S CA 1.480 59.706 58.200 0.043 0.000 1.005 270 S CB -0.735 62.565 63.200 0.166 0.000 0.867 270 S HN 0.451 nan 8.310 nan 0.000 0.449 271 Y N 1.197 121.504 120.300 0.010 0.000 2.128 271 Y HA -0.114 4.436 4.550 -0.001 0.000 0.284 271 Y C 2.268 178.079 175.900 -0.149 0.000 1.154 271 Y CA 0.816 58.965 58.100 0.081 0.000 1.149 271 Y CB -0.714 38.011 38.460 0.442 0.000 0.976 271 Y HN 0.157 nan 8.280 nan 0.000 0.505 272 L N -0.219 120.944 121.223 -0.100 0.000 2.042 272 L HA -0.201 4.139 4.340 -0.001 0.000 0.210 272 L C 2.365 179.006 176.870 -0.382 0.000 1.076 272 L CA 2.044 56.653 54.840 -0.384 0.000 0.749 272 L CB -1.147 40.704 42.059 -0.346 0.000 0.893 272 L HN 0.177 nan 8.230 nan 0.000 0.432 273 A N -1.550 120.992 122.820 -0.463 0.000 1.873 273 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 273 A C 2.249 179.718 177.584 -0.191 0.000 1.186 273 A CA 1.797 53.608 52.037 -0.377 0.000 0.616 273 A CB -0.992 17.770 19.000 -0.395 0.000 0.823 273 A HN 0.260 nan 8.150 nan 0.000 0.442 274 V N 0.343 120.167 119.914 -0.151 0.000 2.343 274 V HA -0.278 3.842 4.120 -0.001 0.000 0.247 274 V C 2.428 178.475 176.094 -0.077 0.000 1.051 274 V CA 2.036 64.279 62.300 -0.094 0.000 1.036 274 V CB -0.739 31.019 31.823 -0.109 0.000 0.654 274 V HN 0.558 nan 8.190 nan 0.000 0.451 275 I N 0.007 120.511 120.570 -0.111 0.000 2.142 275 I HA -0.241 3.928 4.170 -0.001 0.000 0.240 275 I C 2.667 178.740 176.117 -0.074 0.000 1.078 275 I CA 1.892 63.133 61.300 -0.099 0.000 1.343 275 I CB -0.352 37.542 38.000 -0.178 0.000 1.046 275 I HN 0.329 nan 8.210 nan 0.000 0.405 276 E N 1.319 121.455 120.200 -0.107 0.000 2.106 276 E HA -0.142 4.208 4.350 -0.001 0.000 0.192 276 E C 2.091 178.711 176.600 0.034 0.000 0.984 276 E CA 1.525 57.890 56.400 -0.057 0.000 0.806 276 E CB -0.492 29.142 29.700 -0.110 0.000 0.750 276 E HN 0.408 nan 8.360 nan 0.000 0.458 277 G N -0.031 108.790 108.800 0.035 0.000 2.422 277 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.218 277 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.218 277 G C 1.651 176.671 174.900 0.200 0.000 1.140 277 G CA 0.783 45.993 45.100 0.184 0.000 0.775 277 G HN 0.417 nan 8.290 nan 0.000 0.545 278 A N 0.843 123.716 122.820 0.087 0.000 1.969 278 A HA 0.071 4.390 4.320 -0.001 0.000 0.218 278 A C 2.269 179.886 177.584 0.055 0.000 1.169 278 A CA 1.702 53.772 52.037 0.054 0.000 0.635 278 A CB -0.251 18.757 19.000 0.014 0.000 0.810 278 A HN 0.365 nan 8.150 nan 0.000 0.445 279 K N -1.686 118.758 120.400 0.073 0.000 2.148 279 K HA -0.064 4.255 4.320 -0.001 0.000 0.204 279 K C 1.680 178.346 176.600 0.110 0.000 1.050 279 K CA 1.403 57.731 56.287 0.069 0.000 0.942 279 K CB -0.240 32.299 32.500 0.064 0.000 0.724 279 K HN 0.509 nan 8.250 nan 0.000 0.446 280 F N 1.454 121.418 119.950 0.023 0.000 2.234 280 F HA 0.005 4.532 4.527 -0.001 0.000 0.296 280 F C 1.746 177.519 175.800 -0.044 0.000 1.089 280 F CA 0.864 58.876 58.000 0.021 0.000 1.343 280 F CB 0.042 39.110 39.000 0.114 0.000 1.040 280 F HN -0.140 nan 8.300 nan 0.000 0.498 281 I N -0.221 120.317 120.570 -0.054 0.000 2.193 281 I HA -0.230 3.940 4.170 -0.001 0.000 0.240 281 I C 1.355 177.359 176.117 -0.189 0.000 1.084 281 I CA 1.377 62.560 61.300 -0.196 0.000 1.365 281 I CB -0.264 37.690 38.000 -0.077 0.000 1.064 281 I HN 0.070 nan 8.210 nan 0.000 0.410 282 M N 0.419 119.957 119.600 -0.104 0.000 2.685 282 M HA 0.335 4.815 4.480 -0.001 0.000 0.355 282 M C 0.597 176.854 176.300 -0.071 0.000 1.197 282 M CA -0.255 54.992 55.300 -0.088 0.000 0.947 282 M CB 0.826 33.393 32.600 -0.056 0.000 1.346 282 M HN 0.241 nan 8.290 nan 0.000 0.516 283 G N 0.000 108.751 108.800 -0.082 0.000 5.446 283 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 283 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 283 G CA 0.000 45.069 45.100 -0.051 0.000 0.502 283 G HN 0.000 nan 8.290 nan 0.000 0.925