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 17gs_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPAFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYISLIYT NYEAGKDDYV KALPGQLKPF ETLLSQNQGG KTFIVGDQIS DATA SEQUENCE FADYNLLDLL LIHEVLAPGC LDAFPLLSAY VGRLSARPKL KAFLASPEYV DATA SEQUENCE NLPINGNGKQ 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.264 176.300 -0.060 0.000 1.140 0 M CA 0.000 55.273 55.300 -0.045 0.000 0.988 0 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 1 P HA 0.216 nan 4.420 nan 0.000 0.265 1 P C -2.244 174.977 177.300 -0.131 0.000 1.193 1 P CA -0.535 62.524 63.100 -0.069 0.000 0.765 1 P CB 0.024 31.725 31.700 0.003 0.000 0.823 2 P HA -0.018 nan 4.420 nan 0.000 0.236 2 P C -0.338 176.730 177.300 -0.386 0.000 1.177 2 P CA 0.778 63.653 63.100 -0.375 0.000 0.773 2 P CB 0.219 31.589 31.700 -0.550 0.000 0.878 3 Y N -0.062 120.197 120.300 -0.068 0.000 2.387 3 Y HA 0.530 5.084 4.550 0.006 0.000 0.336 3 Y C 0.618 176.408 175.900 -0.184 0.000 1.067 3 Y CA -0.856 57.108 58.100 -0.226 0.000 1.114 3 Y CB 1.347 39.786 38.460 -0.035 0.000 1.208 3 Y HN -0.331 nan 8.280 nan 0.000 0.458 4 T N 2.695 117.099 114.554 -0.250 0.000 3.011 4 T HA 0.414 4.768 4.350 0.006 0.000 0.303 4 T C -1.173 173.443 174.700 -0.139 0.000 0.997 4 T CA -0.697 61.344 62.100 -0.097 0.000 1.007 4 T CB 1.041 69.849 68.868 -0.099 0.000 1.017 4 T HN 0.535 nan 8.240 nan 0.000 0.443 5 V N 3.337 123.324 119.914 0.122 0.000 2.398 5 V HA 0.804 4.927 4.120 0.006 0.000 0.286 5 V C -0.683 175.499 176.094 0.146 0.000 1.026 5 V CA -0.449 61.964 62.300 0.188 0.000 0.868 5 V CB 1.152 33.116 31.823 0.236 0.000 0.982 5 V HN 0.641 nan 8.190 nan 0.000 0.443 6 V N 8.038 128.013 119.914 0.103 0.000 2.347 6 V HA 0.633 4.756 4.120 0.006 0.000 0.280 6 V C -0.497 175.668 176.094 0.119 0.000 1.021 6 V CA -0.291 62.056 62.300 0.079 0.000 0.847 6 V CB 0.737 32.584 31.823 0.040 0.000 0.990 6 V HN 0.976 nan 8.190 nan 0.000 0.444 7 Y N 4.309 124.533 120.300 -0.128 0.000 2.750 7 Y HA 0.608 5.161 4.550 0.005 0.000 0.335 7 Y C -0.868 174.874 175.900 -0.263 0.000 1.252 7 Y CA -2.004 55.955 58.100 -0.236 0.000 1.064 7 Y CB 1.406 39.838 38.460 -0.047 0.000 1.321 7 Y HN 0.476 nan 8.280 nan 0.000 0.451 8 F N 3.968 123.504 119.950 -0.689 0.000 2.440 8 F HA 0.353 4.884 4.527 0.006 0.000 0.323 8 F C -1.584 174.016 175.800 -0.334 0.000 1.192 8 F CA -1.751 55.933 58.000 -0.527 0.000 1.252 8 F CB 0.126 38.714 39.000 -0.687 0.000 1.214 8 F HN 0.189 nan 8.300 nan 0.000 0.578 9 P HA 0.106 nan 4.420 nan 0.000 0.226 9 P C -0.962 176.354 177.300 0.025 0.000 1.783 9 P CA 0.347 63.471 63.100 0.041 0.000 0.980 9 P CB -0.293 31.432 31.700 0.041 0.000 1.967 10 V N -1.673 118.264 119.914 0.037 0.000 3.159 10 V HA 0.473 4.596 4.120 0.006 0.000 0.308 10 V C 1.340 177.559 176.094 0.209 0.000 1.190 10 V CA -1.201 61.139 62.300 0.067 0.000 1.037 10 V CB 2.385 34.226 31.823 0.030 0.000 1.060 10 V HN -0.070 nan 8.190 nan 0.000 0.437 11 R N 1.356 121.946 120.500 0.150 0.000 2.055 11 R HA 0.259 4.602 4.340 0.006 0.000 0.228 11 R C 1.752 178.224 176.300 0.286 0.000 1.143 11 R CA 1.311 57.514 56.100 0.172 0.000 0.945 11 R CB -0.807 29.505 30.300 0.020 0.000 0.841 11 R HN 1.372 nan 8.270 nan 0.000 0.429 12 G N 1.414 110.374 108.800 0.266 0.000 2.660 12 G HA2 -0.412 3.551 3.960 0.006 0.000 0.338 12 G HA3 -0.412 3.551 3.960 0.006 0.000 0.338 12 G C 0.495 175.511 174.900 0.194 0.000 1.336 12 G CA 0.968 46.255 45.100 0.311 0.000 0.990 12 G HN 0.409 nan 8.290 nan 0.000 0.537 13 R N -0.763 119.825 120.500 0.146 0.000 2.328 13 R HA 0.199 4.542 4.340 0.006 0.000 0.200 13 R C 1.730 177.895 176.300 -0.226 0.000 0.983 13 R CA 0.647 56.722 56.100 -0.043 0.000 1.062 13 R CB -0.409 29.871 30.300 -0.034 0.000 0.956 13 R HN 0.378 nan 8.270 nan 0.000 0.479 14 C N -1.164 117.980 119.300 -0.259 0.000 3.230 14 C HA 0.296 4.759 4.460 0.006 0.000 0.300 14 C C 2.440 177.393 174.990 -0.061 0.000 1.292 14 C CA -0.175 58.684 59.018 -0.265 0.000 1.707 14 C CB 0.139 27.654 27.740 -0.374 0.000 2.181 14 C HN 0.558 nan 8.230 nan 0.000 0.655 15 A N 1.399 124.252 122.820 0.055 0.000 1.865 15 A HA -0.056 4.267 4.320 0.006 0.000 0.217 15 A C 2.361 180.009 177.584 0.106 0.000 1.191 15 A CA 2.302 54.445 52.037 0.177 0.000 0.623 15 A CB -0.943 18.189 19.000 0.221 0.000 0.826 15 A HN 0.559 nan 8.150 nan 0.000 0.444 16 A N 0.145 122.981 122.820 0.028 0.000 1.902 16 A HA -0.030 4.294 4.320 0.006 0.000 0.217 16 A C 2.163 179.655 177.584 -0.153 0.000 1.181 16 A CA 1.832 53.866 52.037 -0.004 0.000 0.623 16 A CB -0.860 18.148 19.000 0.013 0.000 0.818 16 A HN 1.102 nan 8.150 nan 0.000 0.443 17 L N -2.133 118.945 121.223 -0.241 0.000 2.141 17 L HA 0.029 4.372 4.340 0.006 0.000 0.209 17 L C 2.190 178.719 176.870 -0.569 0.000 1.094 17 L CA 1.873 56.460 54.840 -0.421 0.000 0.763 17 L CB -0.593 41.183 42.059 -0.471 0.000 0.908 17 L HN 0.163 nan 8.230 nan 0.000 0.437 18 R N -0.095 120.134 120.500 -0.451 0.000 2.075 18 R HA 0.031 4.374 4.340 0.006 0.000 0.232 18 R C 2.300 178.128 176.300 -0.787 0.000 1.126 18 R CA 1.963 57.689 56.100 -0.624 0.000 0.963 18 R CB -0.482 29.801 30.300 -0.029 0.000 0.858 18 R HN 0.413 nan 8.270 nan 0.000 0.435 19 M N 0.477 119.809 119.600 -0.447 0.000 2.117 19 M HA -0.182 4.301 4.480 0.006 0.000 0.262 19 M C 2.383 178.278 176.300 -0.675 0.000 1.065 19 M CA 1.512 56.563 55.300 -0.415 0.000 1.114 19 M CB -0.375 32.208 32.600 -0.028 0.000 1.361 19 M HN 0.227 nan 8.290 nan 0.000 0.408 20 L N 0.735 121.397 121.223 -0.936 0.000 1.994 20 L HA -0.235 4.109 4.340 0.006 0.000 0.208 20 L C 2.301 178.688 176.870 -0.805 0.000 1.071 20 L CA 1.488 55.513 54.840 -1.358 0.000 0.745 20 L CB -0.231 41.207 42.059 -1.035 0.000 0.892 20 L HN 0.263 nan 8.230 nan 0.000 0.431 21 L N -0.313 120.464 121.223 -0.745 0.000 2.012 21 L HA -0.230 4.114 4.340 0.006 0.000 0.210 21 L C 2.859 179.540 176.870 -0.315 0.000 1.073 21 L CA 1.303 55.794 54.840 -0.582 0.000 0.748 21 L CB -0.899 40.572 42.059 -0.979 0.000 0.891 21 L HN 0.391 nan 8.230 nan 0.000 0.431 22 A N -0.069 122.501 122.820 -0.417 0.000 1.858 22 A HA -0.308 4.015 4.320 0.006 0.000 0.216 22 A C 1.985 179.507 177.584 -0.104 0.000 1.190 22 A CA 2.261 54.204 52.037 -0.157 0.000 0.617 22 A CB -0.775 17.885 19.000 -0.567 0.000 0.827 22 A HN 0.438 nan 8.150 nan 0.000 0.443 23 D N -1.101 119.190 120.400 -0.182 0.000 2.178 23 D HA -0.115 4.529 4.640 0.006 0.000 0.201 23 D C 1.734 178.020 176.300 -0.023 0.000 0.980 23 D CA 1.020 54.994 54.000 -0.044 0.000 0.842 23 D CB -0.003 40.833 40.800 0.059 0.000 0.948 23 D HN 0.316 nan 8.370 nan 0.000 0.472 24 Q N -0.593 119.154 119.800 -0.089 0.000 2.365 24 Q HA 0.197 4.541 4.340 0.006 0.000 0.203 24 Q C 1.217 177.222 176.000 0.008 0.000 0.929 24 Q CA 0.643 56.422 55.803 -0.039 0.000 0.948 24 Q CB 0.490 29.177 28.738 -0.085 0.000 1.043 24 Q HN 0.379 nan 8.270 nan 0.000 0.505 25 G N 1.438 110.255 108.800 0.028 0.000 2.198 25 G HA2 -0.239 3.724 3.960 0.006 0.000 0.260 25 G HA3 -0.239 3.724 3.960 0.006 0.000 0.260 25 G C 0.063 175.026 174.900 0.106 0.000 1.025 25 G CA 0.146 45.286 45.100 0.066 0.000 0.769 25 G HN 0.202 nan 8.290 nan 0.000 0.507 26 Q N -0.021 119.868 119.800 0.148 0.000 2.227 26 Q HA 0.627 4.970 4.340 0.006 0.000 0.245 26 Q C 0.240 176.471 176.000 0.385 0.000 0.926 26 Q CA -0.141 55.809 55.803 0.246 0.000 0.895 26 Q CB 1.628 30.530 28.738 0.274 0.000 1.230 26 Q HN 0.317 nan 8.270 nan 0.000 0.450 27 S N 1.266 117.171 115.700 0.342 0.000 2.565 27 S HA 0.750 5.224 4.470 0.006 0.000 0.290 27 S C -0.760 174.128 174.600 0.479 0.000 1.150 27 S CA -0.801 57.563 58.200 0.274 0.000 1.058 27 S CB 0.750 64.001 63.200 0.085 0.000 1.032 27 S HN 0.597 nan 8.310 nan 0.000 0.510 28 W N 1.038 122.395 121.300 0.094 0.000 3.146 28 W HA 0.748 5.412 4.660 0.006 0.000 0.319 28 W C -1.533 175.023 176.519 0.062 0.000 1.258 28 W CA -1.046 56.366 57.345 0.111 0.000 1.189 28 W CB 0.677 30.237 29.460 0.166 0.000 1.412 28 W HN 0.506 nan 8.180 nan 0.000 0.567 29 K N 1.805 122.320 120.400 0.190 0.000 2.206 29 K HA 0.383 4.706 4.320 0.006 0.000 0.264 29 K C -0.685 176.021 176.600 0.177 0.000 0.967 29 K CA -0.161 56.161 56.287 0.059 0.000 0.844 29 K CB 1.455 33.975 32.500 0.033 0.000 1.099 29 K HN 0.421 nan 8.250 nan 0.000 0.441 30 E N 3.208 123.478 120.200 0.115 0.000 2.174 30 E HA 0.152 4.505 4.350 0.006 0.000 0.282 30 E C -0.745 175.922 176.600 0.110 0.000 0.992 30 E CA -0.463 56.047 56.400 0.185 0.000 0.803 30 E CB 1.502 31.311 29.700 0.182 0.000 1.090 30 E HN 0.511 nan 8.360 nan 0.000 0.396 31 E N 2.539 122.804 120.200 0.109 0.000 2.121 31 E HA 0.216 4.570 4.350 0.006 0.000 0.255 31 E C -0.679 175.959 176.600 0.064 0.000 0.906 31 E CA -0.656 55.784 56.400 0.067 0.000 0.745 31 E CB 1.481 31.210 29.700 0.049 0.000 1.155 31 E HN 0.170 nan 8.360 nan 0.000 0.424 32 V N 3.450 123.399 119.914 0.058 0.000 2.508 32 V HA 0.135 4.258 4.120 0.006 0.000 0.281 32 V C 0.428 176.535 176.094 0.022 0.000 1.041 32 V CA -0.475 61.852 62.300 0.045 0.000 1.016 32 V CB 1.296 33.153 31.823 0.056 0.000 0.984 32 V HN 0.269 nan 8.190 nan 0.000 0.478 33 V N 5.049 124.943 119.914 -0.033 0.000 2.357 33 V HA 0.376 4.499 4.120 0.006 0.000 0.284 33 V C 0.565 176.711 176.094 0.088 0.000 1.018 33 V CA -0.464 61.824 62.300 -0.021 0.000 0.841 33 V CB 1.802 33.508 31.823 -0.195 0.000 0.991 33 V HN 1.051 nan 8.190 nan 0.000 0.437 34 T N 1.811 116.451 114.554 0.144 0.000 2.882 34 T HA 0.350 4.703 4.350 0.006 0.000 0.287 34 T C 1.270 176.128 174.700 0.264 0.000 1.014 34 T CA -0.533 61.671 62.100 0.173 0.000 1.049 34 T CB 1.615 70.550 68.868 0.112 0.000 1.001 34 T HN 0.167 nan 8.240 nan 0.000 0.525 35 V N 1.655 121.692 119.914 0.205 0.000 2.469 35 V HA -0.151 3.973 4.120 0.006 0.000 0.251 35 V C 2.640 178.866 176.094 0.220 0.000 1.064 35 V CA 2.059 64.480 62.300 0.203 0.000 1.066 35 V CB -1.161 30.698 31.823 0.060 0.000 0.667 35 V HN 0.876 nan 8.190 nan 0.000 0.461 36 E N 0.317 120.608 120.200 0.151 0.000 2.017 36 E HA -0.172 4.181 4.350 0.006 0.000 0.193 36 E C 2.358 179.041 176.600 0.138 0.000 0.997 36 E CA 2.017 58.486 56.400 0.116 0.000 0.804 36 E CB -0.824 28.924 29.700 0.079 0.000 0.757 36 E HN 0.559 nan 8.360 nan 0.000 0.448 37 T N 0.515 115.164 114.554 0.159 0.000 2.720 37 T HA -0.207 4.146 4.350 0.006 0.000 0.268 37 T C 1.341 176.170 174.700 0.214 0.000 1.037 37 T CA 1.260 63.453 62.100 0.156 0.000 1.144 37 T CB -0.440 68.521 68.868 0.154 0.000 0.864 37 T HN 0.379 nan 8.240 nan 0.000 0.444 38 W N 1.801 123.166 121.300 0.108 0.000 2.355 38 W HA -0.131 4.532 4.660 0.006 0.000 0.309 38 W C 1.953 178.530 176.519 0.096 0.000 1.206 38 W CA 1.103 58.533 57.345 0.142 0.000 1.284 38 W CB -0.209 29.445 29.460 0.323 0.000 1.145 38 W HN 0.358 nan 8.180 nan 0.000 0.502 39 Q N -0.007 119.891 119.800 0.163 0.000 2.437 39 Q HA -0.205 4.138 4.340 0.006 0.000 0.210 39 Q C 2.030 178.001 176.000 -0.048 0.000 0.972 39 Q CA 0.988 56.803 55.803 0.021 0.000 0.903 39 Q CB -0.301 28.484 28.738 0.079 0.000 0.967 39 Q HN 0.329 nan 8.270 nan 0.000 0.486 40 E N -0.088 120.092 120.200 -0.033 0.000 2.153 40 E HA -0.178 4.175 4.350 0.006 0.000 0.194 40 E C 1.288 177.827 176.600 -0.103 0.000 0.988 40 E CA 1.361 57.734 56.400 -0.045 0.000 0.811 40 E CB 0.107 29.798 29.700 -0.014 0.000 0.746 40 E HN 0.455 nan 8.360 nan 0.000 0.466 41 G N 0.029 108.711 108.800 -0.197 0.000 2.308 41 G HA2 -0.385 3.578 3.960 0.006 0.000 0.221 41 G HA3 -0.385 3.578 3.960 0.006 0.000 0.221 41 G C 1.342 176.104 174.900 -0.231 0.000 1.032 41 G CA 1.112 46.062 45.100 -0.249 0.000 0.623 41 G HN 0.478 nan 8.290 nan 0.000 0.506 42 S N 0.724 116.336 115.700 -0.146 0.000 2.368 42 S HA 0.092 4.566 4.470 0.006 0.000 0.225 42 S C 2.271 176.807 174.600 -0.107 0.000 1.030 42 S CA 1.492 59.629 58.200 -0.104 0.000 0.999 42 S CB -0.352 62.815 63.200 -0.054 0.000 0.844 42 S HN 0.649 nan 8.310 nan 0.000 0.459 43 L N 1.445 122.602 121.223 -0.109 0.000 1.994 43 L HA -0.119 4.224 4.340 0.006 0.000 0.208 43 L C 2.901 179.700 176.870 -0.119 0.000 1.071 43 L CA 2.031 56.852 54.840 -0.033 0.000 0.745 43 L CB -0.537 41.583 42.059 0.102 0.000 0.892 43 L HN 0.419 nan 8.230 nan 0.000 0.431 44 K N -0.181 119.914 120.400 -0.509 0.000 2.059 44 K HA -0.252 4.072 4.320 0.006 0.000 0.212 44 K C 1.896 178.363 176.600 -0.223 0.000 1.050 44 K CA 1.748 57.660 56.287 -0.626 0.000 0.927 44 K CB -0.148 31.727 32.500 -1.042 0.000 0.714 44 K HN 0.426 nan 8.250 nan 0.000 0.447 45 A N 0.607 123.307 122.820 -0.199 0.000 2.019 45 A HA -0.129 4.195 4.320 0.006 0.000 0.219 45 A C 1.964 179.501 177.584 -0.079 0.000 1.164 45 A CA 2.037 54.002 52.037 -0.119 0.000 0.644 45 A CB -0.437 18.500 19.000 -0.105 0.000 0.805 45 A HN 0.553 nan 8.150 nan 0.000 0.449 46 S N -2.014 113.656 115.700 -0.050 0.000 2.528 46 S HA 0.075 4.549 4.470 0.006 0.000 0.219 46 S C 0.577 175.176 174.600 -0.002 0.000 0.985 46 S CA 0.024 58.218 58.200 -0.011 0.000 0.914 46 S CB -0.940 62.276 63.200 0.028 0.000 0.776 46 S HN 0.418 nan 8.310 nan 0.000 0.526 47 C N 2.613 121.900 119.300 -0.021 0.000 2.514 47 C HA 0.389 4.853 4.460 0.006 0.000 0.392 47 C C 1.874 176.600 174.990 -0.440 0.000 1.294 47 C CA -0.761 58.162 59.018 -0.160 0.000 1.957 47 C CB 0.056 27.851 27.740 0.091 0.000 2.541 47 C HN 0.592 nan 8.230 nan 0.000 0.569 48 L N 3.535 124.169 121.223 -0.980 0.000 1.997 48 L HA -0.179 4.164 4.340 0.006 0.000 0.216 48 L C 1.343 177.813 176.870 -0.667 0.000 1.074 48 L CA 2.350 56.691 54.840 -0.831 0.000 0.763 48 L CB -0.540 40.880 42.059 -1.064 0.000 0.890 48 L HN 0.796 nan 8.230 nan 0.000 0.434 49 Y N -0.459 119.666 120.300 -0.292 0.000 2.607 49 Y HA 0.465 5.019 4.550 0.007 0.000 0.266 49 Y C 1.599 177.487 175.900 -0.020 0.000 1.178 49 Y CA -0.151 57.888 58.100 -0.102 0.000 1.226 49 Y CB -0.163 38.269 38.460 -0.048 0.000 1.144 49 Y HN 0.252 nan 8.280 nan 0.000 0.528 50 G N 0.616 109.457 108.800 0.069 0.000 2.198 50 G HA2 -0.253 3.710 3.960 0.006 0.000 0.260 50 G HA3 -0.253 3.710 3.960 0.006 0.000 0.260 50 G C -0.044 175.099 174.900 0.405 0.000 1.025 50 G CA 0.276 45.476 45.100 0.166 0.000 0.769 50 G HN 0.421 nan 8.290 nan 0.000 0.507 51 Q N -1.607 118.425 119.800 0.387 0.000 2.553 51 Q HA 0.776 5.120 4.340 0.006 0.000 0.293 51 Q C -0.292 175.895 176.000 0.311 0.000 1.038 51 Q CA -0.997 55.041 55.803 0.392 0.000 0.777 51 Q CB 1.936 30.835 28.738 0.269 0.000 1.487 51 Q HN 0.224 nan 8.270 nan 0.000 0.426 52 L N 1.306 122.617 121.223 0.146 0.000 2.304 52 L HA 0.638 4.981 4.340 0.006 0.000 0.268 52 L C -2.131 174.885 176.870 0.245 0.000 1.010 52 L CA -2.049 52.875 54.840 0.139 0.000 0.813 52 L CB 1.454 43.396 42.059 -0.196 0.000 1.315 52 L HN 0.462 nan 8.230 nan 0.000 0.445 53 P HA 0.261 nan 4.420 nan 0.000 0.274 53 P C -1.380 175.982 177.300 0.104 0.000 1.237 53 P CA -0.295 62.834 63.100 0.049 0.000 0.793 53 P CB 1.313 32.846 31.700 -0.278 0.000 0.977 54 A N 1.323 124.181 122.820 0.062 0.000 2.413 54 A HA 0.770 5.093 4.320 0.006 0.000 0.307 54 A C -1.575 176.011 177.584 0.004 0.000 1.087 54 A CA -0.553 51.439 52.037 -0.075 0.000 0.750 54 A CB 1.192 20.155 19.000 -0.061 0.000 1.296 54 A HN 0.519 nan 8.150 nan 0.000 0.423 55 F N 0.084 119.872 119.950 -0.271 0.000 2.581 55 F HA 0.564 5.095 4.527 0.006 0.000 0.311 55 F C -0.695 175.012 175.800 -0.155 0.000 1.113 55 F CA -0.145 57.751 58.000 -0.173 0.000 0.935 55 F CB 2.121 41.012 39.000 -0.181 0.000 1.232 55 F HN 0.619 nan 8.300 nan 0.000 0.445 56 Q N 3.863 123.285 119.800 -0.631 0.000 2.330 56 Q HA 0.295 4.638 4.340 0.006 0.000 0.269 56 Q C -1.823 173.898 176.000 -0.465 0.000 1.022 56 Q CA -0.874 54.685 55.803 -0.406 0.000 0.796 56 Q CB 2.181 30.772 28.738 -0.245 0.000 1.271 56 Q HN 0.470 nan 8.270 nan 0.000 0.450 57 D N 2.260 122.567 120.400 -0.155 0.000 2.464 57 D HA 0.401 5.045 4.640 0.006 0.000 0.243 57 D C 0.667 176.964 176.300 -0.005 0.000 1.104 57 D CA 0.657 54.696 54.000 0.065 0.000 0.883 57 D CB 0.626 41.651 40.800 0.375 0.000 1.050 57 D HN 0.711 nan 8.370 nan 0.000 0.524 58 G N 4.812 113.568 108.800 -0.072 0.000 2.565 58 G HA2 -0.330 3.633 3.960 0.006 0.000 0.295 58 G HA3 -0.330 3.633 3.960 0.006 0.000 0.295 58 G C 0.631 175.498 174.900 -0.056 0.000 1.165 58 G CA 0.588 45.651 45.100 -0.062 0.000 0.977 58 G HN 0.601 nan 8.290 nan 0.000 0.546 59 D N 0.690 121.069 120.400 -0.036 0.000 2.363 59 D HA 0.192 4.836 4.640 0.006 0.000 0.214 59 D C 1.082 177.361 176.300 -0.036 0.000 1.093 59 D CA -0.120 53.859 54.000 -0.035 0.000 0.837 59 D CB 0.005 40.792 40.800 -0.023 0.000 0.948 59 D HN 0.486 nan 8.370 nan 0.000 0.507 60 L N 1.599 122.799 121.223 -0.037 0.000 2.283 60 L HA 0.251 4.595 4.340 0.006 0.000 0.287 60 L C -0.754 176.067 176.870 -0.082 0.000 1.073 60 L CA 0.167 54.978 54.840 -0.049 0.000 0.822 60 L CB 0.880 42.910 42.059 -0.048 0.000 1.186 60 L HN -0.142 nan 8.230 nan 0.000 0.436 61 T N 5.750 120.250 114.554 -0.090 0.000 2.743 61 T HA 0.469 4.822 4.350 0.006 0.000 0.292 61 T C -0.290 174.284 174.700 -0.210 0.000 0.972 61 T CA -0.425 61.578 62.100 -0.161 0.000 0.967 61 T CB 1.251 70.032 68.868 -0.145 0.000 0.926 61 T HN 0.210 nan 8.240 nan 0.000 0.459 62 L N 3.611 124.684 121.223 -0.251 0.000 2.333 62 L HA 0.653 4.996 4.340 0.006 0.000 0.269 62 L C -0.816 175.823 176.870 -0.385 0.000 1.010 62 L CA -0.995 53.725 54.840 -0.201 0.000 0.818 62 L CB 1.223 43.229 42.059 -0.088 0.000 1.306 62 L HN 0.606 nan 8.230 nan 0.000 0.430 63 Y N 0.564 120.907 120.300 0.072 0.000 2.633 63 Y HA 0.646 5.200 4.550 0.005 0.000 0.339 63 Y C -0.512 175.444 175.900 0.093 0.000 1.045 63 Y CA -0.893 57.272 58.100 0.108 0.000 1.098 63 Y CB 1.371 39.934 38.460 0.171 0.000 1.296 63 Y HN 0.453 nan 8.280 nan 0.000 0.494 64 Q N 0.110 120.059 119.800 0.248 0.000 2.554 64 Q HA -0.130 4.213 4.340 0.006 0.000 0.224 64 Q C 0.868 176.863 176.000 -0.008 0.000 1.291 64 Q CA 0.559 56.426 55.803 0.106 0.000 0.526 64 Q CB -0.925 27.873 28.738 0.101 0.000 0.663 64 Q HN 1.006 nan 8.270 nan 0.000 0.319 65 S N 1.687 117.360 115.700 -0.045 0.000 2.374 65 S HA -0.268 4.206 4.470 0.006 0.000 0.227 65 S C 1.149 175.660 174.600 -0.148 0.000 1.037 65 S CA 1.989 60.114 58.200 -0.125 0.000 1.024 65 S CB -0.142 62.988 63.200 -0.116 0.000 0.861 65 S HN 0.669 nan 8.310 nan 0.000 0.456 66 N N 0.897 119.541 118.700 -0.094 0.000 2.331 66 N HA 0.017 4.760 4.740 0.006 0.000 0.180 66 N C 1.638 177.049 175.510 -0.165 0.000 1.019 66 N CA 1.400 54.386 53.050 -0.106 0.000 0.881 66 N CB -0.374 38.095 38.487 -0.031 0.000 0.972 66 N HN 0.424 nan 8.380 nan 0.000 0.435 67 T N 0.808 115.293 114.554 -0.115 0.000 2.777 67 T HA 0.025 4.378 4.350 0.006 0.000 0.266 67 T C 1.866 176.459 174.700 -0.179 0.000 1.040 67 T CA 0.694 62.733 62.100 -0.102 0.000 1.141 67 T CB -0.137 68.717 68.868 -0.023 0.000 0.868 67 T HN 0.166 nan 8.240 nan 0.000 0.444 68 I N 0.784 121.205 120.570 -0.248 0.000 2.179 68 I HA -0.146 4.027 4.170 0.006 0.000 0.242 68 I C 2.281 178.111 176.117 -0.478 0.000 1.088 68 I CA 1.214 62.258 61.300 -0.427 0.000 1.357 68 I CB -0.426 37.227 38.000 -0.579 0.000 1.051 68 I HN 0.190 nan 8.210 nan 0.000 0.409 69 L N 0.175 121.126 121.223 -0.454 0.000 2.017 69 L HA -0.211 4.132 4.340 0.006 0.000 0.208 69 L C 2.818 179.175 176.870 -0.855 0.000 1.073 69 L CA 1.510 56.026 54.840 -0.539 0.000 0.745 69 L CB -0.532 41.298 42.059 -0.381 0.000 0.894 69 L HN 0.179 nan 8.230 nan 0.000 0.432 70 R N -1.292 118.697 120.500 -0.851 0.000 2.092 70 R HA -0.201 4.142 4.340 0.006 0.000 0.231 70 R C 2.289 178.392 176.300 -0.328 0.000 1.119 70 R CA 1.385 56.980 56.100 -0.843 0.000 0.970 70 R CB -0.458 29.611 30.300 -0.384 0.000 0.864 70 R HN 0.390 nan 8.270 nan 0.000 0.440 71 H N 0.519 119.405 119.070 -0.307 0.000 2.353 71 H HA -0.074 4.486 4.556 0.005 0.000 0.300 71 H C 1.673 176.897 175.328 -0.174 0.000 1.090 71 H CA 1.350 57.294 56.048 -0.172 0.000 1.327 71 H CB 0.026 29.694 29.762 -0.157 0.000 1.383 71 H HN -0.021 nan 8.280 nan 0.000 0.508 72 L N 0.145 121.138 121.223 -0.383 0.000 2.093 72 L HA 0.024 4.367 4.340 0.006 0.000 0.208 72 L C 2.752 179.467 176.870 -0.258 0.000 1.085 72 L CA 1.828 56.432 54.840 -0.392 0.000 0.755 72 L CB -1.434 40.356 42.059 -0.448 0.000 0.904 72 L HN 0.566 nan 8.230 nan 0.000 0.435 73 G N -1.359 107.290 108.800 -0.252 0.000 2.422 73 G HA2 -0.290 3.673 3.960 0.006 0.000 0.218 73 G HA3 -0.290 3.673 3.960 0.006 0.000 0.218 73 G C 1.950 176.928 174.900 0.130 0.000 1.146 73 G CA 0.726 45.809 45.100 -0.029 0.000 0.769 73 G HN 0.273 nan 8.290 nan 0.000 0.547 74 R N 0.036 120.602 120.500 0.110 0.000 2.062 74 R HA -0.044 4.299 4.340 0.006 0.000 0.229 74 R C 2.978 179.265 176.300 -0.021 0.000 1.128 74 R CA 1.874 58.040 56.100 0.110 0.000 0.960 74 R CB -0.317 30.022 30.300 0.064 0.000 0.855 74 R HN 0.471 nan 8.270 nan 0.000 0.432 75 T N -1.857 112.610 114.554 -0.145 0.000 2.985 75 T HA -0.001 4.353 4.350 0.006 0.000 0.266 75 T C 1.321 175.990 174.700 -0.052 0.000 1.076 75 T CA 0.525 62.551 62.100 -0.123 0.000 1.135 75 T CB 0.148 68.881 68.868 -0.224 0.000 0.890 75 T HN 0.039 nan 8.240 nan 0.000 0.480 76 L N 1.075 122.267 121.223 -0.053 0.000 2.640 76 L HA 0.518 4.861 4.340 0.006 0.000 0.230 76 L C 1.667 178.540 176.870 0.005 0.000 1.123 76 L CA 0.322 55.150 54.840 -0.020 0.000 0.900 76 L CB -0.481 41.550 42.059 -0.046 0.000 1.146 76 L HN 0.599 nan 8.230 nan 0.000 0.484 77 G N 0.696 109.513 108.800 0.027 0.000 2.256 77 G HA2 -0.257 3.706 3.960 0.006 0.000 0.272 77 G HA3 -0.257 3.706 3.960 0.006 0.000 0.272 77 G C 0.299 175.234 174.900 0.058 0.000 1.076 77 G CA 0.342 45.470 45.100 0.047 0.000 0.882 77 G HN 0.319 nan 8.290 nan 0.000 0.497 78 L N -0.900 120.383 121.223 0.099 0.000 3.096 78 L HA 0.413 4.756 4.340 0.006 0.000 0.272 78 L C 0.290 177.261 176.870 0.168 0.000 1.311 78 L CA -0.627 54.265 54.840 0.086 0.000 0.943 78 L CB 0.338 42.456 42.059 0.099 0.000 1.348 78 L HN 0.183 nan 8.230 nan 0.000 0.562 79 Y N 1.156 121.506 120.300 0.083 0.000 2.666 79 Y HA 0.535 5.089 4.550 0.006 0.000 0.264 79 Y C 0.880 176.799 175.900 0.033 0.000 1.054 79 Y CA -0.537 57.636 58.100 0.122 0.000 1.121 79 Y CB 0.750 39.309 38.460 0.164 0.000 1.190 79 Y HN 0.340 nan 8.280 nan 0.000 0.587 80 G N 1.371 110.265 108.800 0.157 0.000 2.781 80 G HA2 -0.278 3.685 3.960 0.006 0.000 0.683 80 G HA3 -0.278 3.685 3.960 0.006 0.000 0.683 80 G C 0.619 175.557 174.900 0.063 0.000 1.390 80 G CA -0.140 45.013 45.100 0.088 0.000 0.850 80 G HN 0.457 nan 8.290 nan 0.000 0.557 81 K N -0.449 119.972 120.400 0.036 0.000 2.356 81 K HA 0.319 4.642 4.320 0.006 0.000 0.195 81 K C 0.531 177.141 176.600 0.016 0.000 1.037 81 K CA 1.443 57.743 56.287 0.023 0.000 1.014 81 K CB 0.248 32.759 32.500 0.018 0.000 0.815 81 K HN 0.869 nan 8.250 nan 0.000 0.507 82 D N -1.102 119.308 120.400 0.017 0.000 2.768 82 D HA 0.009 4.653 4.640 0.006 0.000 0.327 82 D C 0.347 176.646 176.300 -0.001 0.000 1.302 82 D CA -0.799 53.203 54.000 0.003 0.000 0.897 82 D CB 0.585 41.387 40.800 0.004 0.000 1.420 82 D HN -0.119 nan 8.370 nan 0.000 0.494 83 Q N -0.768 119.025 119.800 -0.012 0.000 2.084 83 Q HA -0.227 4.116 4.340 0.006 0.000 0.202 83 Q C 1.821 177.824 176.000 0.004 0.000 0.978 83 Q CA 1.773 57.566 55.803 -0.017 0.000 0.844 83 Q CB -0.041 28.685 28.738 -0.020 0.000 0.898 83 Q HN 0.596 nan 8.270 nan 0.000 0.426 84 Q N 0.935 120.740 119.800 0.009 0.000 2.061 84 Q HA -0.222 4.121 4.340 0.006 0.000 0.204 84 Q C 1.730 177.745 176.000 0.026 0.000 0.984 84 Q CA 1.472 57.284 55.803 0.015 0.000 0.846 84 Q CB 0.120 28.864 28.738 0.010 0.000 0.902 84 Q HN 0.386 nan 8.270 nan 0.000 0.421 85 E N -0.157 120.061 120.200 0.030 0.000 2.110 85 E HA -0.187 4.166 4.350 0.006 0.000 0.193 85 E C 1.944 178.590 176.600 0.077 0.000 0.988 85 E CA 0.779 57.203 56.400 0.040 0.000 0.804 85 E CB -0.135 29.587 29.700 0.037 0.000 0.745 85 E HN 0.487 nan 8.360 nan 0.000 0.458 86 A N 1.651 124.533 122.820 0.102 0.000 1.908 86 A HA -0.164 4.159 4.320 0.006 0.000 0.218 86 A C 2.407 180.114 177.584 0.204 0.000 1.181 86 A CA 1.806 53.969 52.037 0.209 0.000 0.627 86 A CB -0.598 18.413 19.000 0.018 0.000 0.818 86 A HN 0.298 nan 8.150 nan 0.000 0.445 87 A N -0.328 122.553 122.820 0.102 0.000 1.902 87 A HA -0.020 4.304 4.320 0.006 0.000 0.217 87 A C 2.162 179.789 177.584 0.072 0.000 1.181 87 A CA 1.469 53.557 52.037 0.086 0.000 0.623 87 A CB -0.579 18.449 19.000 0.046 0.000 0.818 87 A HN 0.478 nan 8.150 nan 0.000 0.443 88 L N -0.578 120.674 121.223 0.048 0.000 2.093 88 L HA -0.144 4.200 4.340 0.006 0.000 0.208 88 L C 2.492 179.360 176.870 -0.002 0.000 1.085 88 L CA 0.896 55.747 54.840 0.019 0.000 0.755 88 L CB -0.563 41.500 42.059 0.007 0.000 0.904 88 L HN 0.236 nan 8.230 nan 0.000 0.435 89 V N -0.296 119.612 119.914 -0.009 0.000 2.343 89 V HA -0.289 3.835 4.120 0.006 0.000 0.247 89 V C 2.138 178.158 176.094 -0.124 0.000 1.051 89 V CA 1.844 64.057 62.300 -0.145 0.000 1.036 89 V CB -0.476 31.218 31.823 -0.215 0.000 0.654 89 V HN 0.427 nan 8.190 nan 0.000 0.451 90 D N -0.610 119.831 120.400 0.069 0.000 2.117 90 D HA -0.197 4.446 4.640 0.006 0.000 0.197 90 D C 2.068 178.415 176.300 0.078 0.000 0.987 90 D CA 1.550 55.634 54.000 0.141 0.000 0.829 90 D CB -0.226 40.700 40.800 0.210 0.000 0.961 90 D HN 0.388 nan 8.370 nan 0.000 0.460 91 M N 0.326 119.957 119.600 0.052 0.000 2.159 91 M HA -0.167 4.316 4.480 0.006 0.000 0.263 91 M C 1.908 178.233 176.300 0.042 0.000 1.063 91 M CA 1.159 56.481 55.300 0.037 0.000 1.110 91 M CB 0.135 32.746 32.600 0.018 0.000 1.374 91 M HN -0.150 nan 8.290 nan 0.000 0.411 92 V N 0.814 120.745 119.914 0.027 0.000 2.307 92 V HA -0.290 3.833 4.120 0.006 0.000 0.245 92 V C 2.244 178.389 176.094 0.085 0.000 1.045 92 V CA 2.180 64.526 62.300 0.077 0.000 1.024 92 V CB -1.149 30.673 31.823 -0.002 0.000 0.651 92 V HN 0.621 nan 8.190 nan 0.000 0.449 93 N N 0.082 118.784 118.700 0.004 0.000 2.149 93 N HA -0.216 4.527 4.740 0.006 0.000 0.188 93 N C 1.489 177.054 175.510 0.092 0.000 1.019 93 N CA 1.771 54.846 53.050 0.041 0.000 0.857 93 N CB -0.066 38.489 38.487 0.113 0.000 0.997 93 N HN 0.455 nan 8.380 nan 0.000 0.426 94 D N -0.240 120.217 120.400 0.095 0.000 2.144 94 D HA -0.063 4.581 4.640 0.006 0.000 0.200 94 D C 1.796 178.158 176.300 0.104 0.000 0.978 94 D CA 0.953 55.007 54.000 0.090 0.000 0.833 94 D CB -0.700 40.144 40.800 0.073 0.000 0.961 94 D HN 0.401 nan 8.370 nan 0.000 0.470 95 G N 0.477 109.359 108.800 0.136 0.000 2.402 95 G HA2 -0.189 3.774 3.960 0.006 0.000 0.216 95 G HA3 -0.189 3.774 3.960 0.006 0.000 0.216 95 G C 1.843 176.931 174.900 0.314 0.000 1.162 95 G CA 0.656 45.872 45.100 0.194 0.000 0.777 95 G HN 0.227 nan 8.290 nan 0.000 0.539 96 V N 0.988 121.055 119.914 0.254 0.000 2.295 96 V HA -0.177 3.947 4.120 0.006 0.000 0.246 96 V C 2.688 178.839 176.094 0.096 0.000 1.049 96 V CA 2.355 64.703 62.300 0.080 0.000 1.024 96 V CB -0.347 31.436 31.823 -0.066 0.000 0.648 96 V HN 0.497 nan 8.190 nan 0.000 0.447 97 E N 0.682 120.940 120.200 0.096 0.000 2.085 97 E HA -0.246 4.107 4.350 0.006 0.000 0.194 97 E C 1.774 178.441 176.600 0.111 0.000 0.994 97 E CA 1.848 58.303 56.400 0.092 0.000 0.801 97 E CB -0.414 29.332 29.700 0.077 0.000 0.743 97 E HN 0.591 nan 8.360 nan 0.000 0.453 98 D N -0.343 120.125 120.400 0.114 0.000 2.097 98 D HA -0.150 4.493 4.640 0.006 0.000 0.195 98 D C 1.840 178.227 176.300 0.145 0.000 0.989 98 D CA 1.016 55.083 54.000 0.111 0.000 0.827 98 D CB -0.342 40.510 40.800 0.087 0.000 0.966 98 D HN 0.231 nan 8.370 nan 0.000 0.456 99 L N 0.813 122.137 121.223 0.169 0.000 2.156 99 L HA -0.014 4.329 4.340 0.006 0.000 0.208 99 L C 2.166 179.209 176.870 0.289 0.000 1.095 99 L CA 1.398 56.365 54.840 0.212 0.000 0.770 99 L CB -0.401 41.769 42.059 0.184 0.000 0.914 99 L HN -0.134 nan 8.230 nan 0.000 0.439 100 R N -1.449 119.186 120.500 0.226 0.000 2.096 100 R HA -0.171 4.172 4.340 0.006 0.000 0.235 100 R C 2.321 178.793 176.300 0.288 0.000 1.127 100 R CA 1.831 58.078 56.100 0.246 0.000 0.968 100 R CB -0.561 29.829 30.300 0.150 0.000 0.861 100 R HN 0.494 nan 8.270 nan 0.000 0.440 101 C N 0.724 120.155 119.300 0.217 0.000 2.425 101 C HA -0.031 4.432 4.460 0.006 0.000 0.277 101 C C 2.356 177.475 174.990 0.216 0.000 1.280 101 C CA 0.802 59.933 59.018 0.188 0.000 1.744 101 C CB -0.578 27.242 27.740 0.133 0.000 1.989 101 C HN 0.510 nan 8.230 nan 0.000 0.491 102 K N -0.438 120.122 120.400 0.265 0.000 2.057 102 K HA -0.164 4.160 4.320 0.006 0.000 0.206 102 K C 1.938 178.743 176.600 0.342 0.000 1.050 102 K CA 1.537 58.015 56.287 0.318 0.000 0.935 102 K CB -0.389 32.340 32.500 0.382 0.000 0.715 102 K HN 0.643 nan 8.250 nan 0.000 0.439 103 Y N 1.816 122.271 120.300 0.259 0.000 2.114 103 Y HA -0.211 4.341 4.550 0.003 0.000 0.284 103 Y C 1.888 177.784 175.900 -0.006 0.000 1.143 103 Y CA 1.428 59.562 58.100 0.057 0.000 1.135 103 Y CB -0.209 38.325 38.460 0.123 0.000 0.980 103 Y HN -0.083 nan 8.280 nan 0.000 0.499 104 I N -0.659 120.029 120.570 0.196 0.000 2.208 104 I HA -0.350 3.823 4.170 0.006 0.000 0.245 104 I C 2.804 178.993 176.117 0.119 0.000 1.097 104 I CA 1.722 63.127 61.300 0.175 0.000 1.363 104 I CB -0.632 37.540 38.000 0.286 0.000 1.051 104 I HN 0.282 nan 8.210 nan 0.000 0.413 105 S N 0.873 116.628 115.700 0.092 0.000 2.356 105 S HA -0.197 4.276 4.470 0.006 0.000 0.223 105 S C 2.004 176.599 174.600 -0.008 0.000 1.032 105 S CA 1.466 59.710 58.200 0.072 0.000 1.005 105 S CB -0.333 62.920 63.200 0.087 0.000 0.867 105 S HN 0.346 nan 8.310 nan 0.000 0.449 106 L N 1.900 123.049 121.223 -0.123 0.000 1.989 106 L HA -0.036 4.308 4.340 0.006 0.000 0.211 106 L C 2.074 178.823 176.870 -0.201 0.000 1.071 106 L CA 1.803 56.508 54.840 -0.226 0.000 0.749 106 L CB -0.741 40.993 42.059 -0.542 0.000 0.890 106 L HN 0.297 nan 8.230 nan 0.000 0.431 107 I N -0.825 119.525 120.570 -0.365 0.000 2.163 107 I HA -0.323 3.850 4.170 0.006 0.000 0.243 107 I C 2.401 178.257 176.117 -0.436 0.000 1.085 107 I CA 1.890 62.909 61.300 -0.469 0.000 1.347 107 I CB -1.380 36.121 38.000 -0.832 0.000 1.044 107 I HN 0.335 nan 8.210 nan 0.000 0.408 108 Y N -0.109 120.116 120.300 -0.124 0.000 2.497 108 Y HA 0.037 4.590 4.550 0.006 0.000 0.265 108 Y C 2.552 178.422 175.900 -0.050 0.000 1.111 108 Y CA 0.587 58.636 58.100 -0.085 0.000 1.288 108 Y CB -0.414 38.002 38.460 -0.074 0.000 1.082 108 Y HN 0.031 nan 8.280 nan 0.000 0.536 109 T N -0.123 114.484 114.554 0.088 0.000 2.925 109 T HA 0.005 4.359 4.350 0.006 0.000 0.245 109 T C 0.486 175.206 174.700 0.033 0.000 1.025 109 T CA 0.943 63.077 62.100 0.058 0.000 1.149 109 T CB -0.207 68.693 68.868 0.053 0.000 0.866 109 T HN 0.519 nan 8.240 nan 0.000 0.437 110 N N -0.369 118.342 118.700 0.018 0.000 2.805 110 N HA 0.129 4.872 4.740 0.006 0.000 0.216 110 N C 0.151 175.663 175.510 0.004 0.000 1.447 110 N CA -0.345 52.715 53.050 0.017 0.000 0.785 110 N CB -0.185 38.307 38.487 0.008 0.000 1.458 110 N HN 0.056 nan 8.380 nan 0.000 0.547 111 Y N 1.673 121.900 120.300 -0.121 0.000 2.097 111 Y HA -0.238 4.323 4.550 0.018 0.000 0.282 111 Y C 1.832 177.673 175.900 -0.098 0.000 1.152 111 Y CA 2.103 60.111 58.100 -0.153 0.000 1.136 111 Y CB 0.174 38.523 38.460 -0.184 0.000 0.975 111 Y HN 0.402 nan 8.280 nan 0.000 0.498 112 E N 0.359 120.591 120.200 0.055 0.000 2.023 112 E HA -0.229 4.124 4.350 0.006 0.000 0.196 112 E C 2.387 178.940 176.600 -0.078 0.000 1.003 112 E CA 1.762 58.155 56.400 -0.011 0.000 0.809 112 E CB -0.840 28.889 29.700 0.049 0.000 0.755 112 E HN 0.555 nan 8.360 nan 0.000 0.449 113 A N 0.158 122.951 122.820 -0.045 0.000 1.898 113 A HA 0.009 4.332 4.320 0.006 0.000 0.216 113 A C 2.324 179.877 177.584 -0.052 0.000 1.181 113 A CA 1.670 53.684 52.037 -0.037 0.000 0.620 113 A CB -0.852 18.140 19.000 -0.013 0.000 0.819 113 A HN 0.333 nan 8.150 nan 0.000 0.442 114 G N -1.095 107.663 108.800 -0.070 0.000 3.042 114 G HA2 0.026 3.990 3.960 0.006 0.000 0.212 114 G HA3 0.026 3.990 3.960 0.006 0.000 0.212 114 G C 1.333 176.189 174.900 -0.073 0.000 1.166 114 G CA 0.678 45.750 45.100 -0.048 0.000 0.767 114 G HN 0.540 nan 8.290 nan 0.000 0.546 115 K N 0.752 121.027 120.400 -0.209 0.000 2.063 115 K HA -0.148 4.176 4.320 0.006 0.000 0.208 115 K C 1.695 178.258 176.600 -0.061 0.000 1.048 115 K CA 1.718 57.850 56.287 -0.257 0.000 0.928 115 K CB -0.014 32.168 32.500 -0.531 0.000 0.713 115 K HN 0.099 nan 8.250 nan 0.000 0.442 116 D N 0.937 121.307 120.400 -0.049 0.000 2.097 116 D HA -0.143 4.500 4.640 0.006 0.000 0.197 116 D C 1.620 177.943 176.300 0.038 0.000 0.984 116 D CA 1.154 55.154 54.000 -0.001 0.000 0.826 116 D CB -0.391 40.402 40.800 -0.012 0.000 0.973 116 D HN 0.250 nan 8.370 nan 0.000 0.460 117 D N -0.390 120.035 120.400 0.042 0.000 2.117 117 D HA -0.164 4.479 4.640 0.006 0.000 0.197 117 D C 1.937 178.287 176.300 0.084 0.000 0.987 117 D CA 0.612 54.643 54.000 0.052 0.000 0.829 117 D CB -0.483 40.345 40.800 0.046 0.000 0.961 117 D HN 0.274 nan 8.370 nan 0.000 0.460 118 Y N 1.425 121.722 120.300 -0.004 0.000 2.128 118 Y HA -0.244 4.307 4.550 0.001 0.000 0.284 118 Y C 2.253 178.184 175.900 0.052 0.000 1.154 118 Y CA 1.289 59.404 58.100 0.026 0.000 1.149 118 Y CB -0.272 38.195 38.460 0.012 0.000 0.976 118 Y HN -0.197 nan 8.280 nan 0.000 0.505 119 V N 0.581 120.632 119.914 0.229 0.000 2.490 119 V HA -0.304 3.819 4.120 0.006 0.000 0.250 119 V C 2.123 178.254 176.094 0.062 0.000 1.061 119 V CA 2.217 64.613 62.300 0.159 0.000 1.064 119 V CB -0.584 31.324 31.823 0.143 0.000 0.670 119 V HN 0.354 nan 8.190 nan 0.000 0.461 120 K N 0.568 120.991 120.400 0.039 0.000 2.097 120 K HA -0.059 4.265 4.320 0.006 0.000 0.205 120 K C 2.181 178.776 176.600 -0.007 0.000 1.050 120 K CA 1.463 57.761 56.287 0.018 0.000 0.938 120 K CB -0.346 32.163 32.500 0.014 0.000 0.718 120 K HN 0.474 nan 8.250 nan 0.000 0.442 121 A N 1.222 124.013 122.820 -0.047 0.000 2.119 121 A HA -0.000 4.323 4.320 0.006 0.000 0.216 121 A C 1.950 179.465 177.584 -0.114 0.000 1.152 121 A CA 0.434 52.420 52.037 -0.084 0.000 0.708 121 A CB -0.396 18.533 19.000 -0.117 0.000 0.805 121 A HN 0.178 nan 8.150 nan 0.000 0.460 122 L N -0.151 120.997 121.223 -0.126 0.000 1.997 122 L HA -0.185 4.159 4.340 0.006 0.000 0.216 122 L C -0.464 176.400 176.870 -0.010 0.000 1.074 122 L CA 2.230 57.010 54.840 -0.100 0.000 0.763 122 L CB -1.233 40.830 42.059 0.007 0.000 0.890 122 L HN 0.246 nan 8.230 nan 0.000 0.434 123 P HA -0.163 nan 4.420 nan 0.000 0.216 123 P C 1.408 178.808 177.300 0.167 0.000 1.153 123 P CA 1.798 65.047 63.100 0.248 0.000 0.858 123 P CB -0.229 31.587 31.700 0.194 0.000 0.789 124 G N -0.626 108.204 108.800 0.050 0.000 2.422 124 G HA2 -0.225 3.738 3.960 0.006 0.000 0.218 124 G HA3 -0.225 3.738 3.960 0.006 0.000 0.218 124 G C 1.522 176.384 174.900 -0.063 0.000 1.140 124 G CA 0.491 45.592 45.100 0.001 0.000 0.775 124 G HN 0.230 nan 8.290 nan 0.000 0.545 125 Q N -0.133 119.613 119.800 -0.089 0.000 2.245 125 Q HA 0.169 4.513 4.340 0.006 0.000 0.201 125 Q C 2.602 178.516 176.000 -0.143 0.000 0.955 125 Q CA 0.512 56.243 55.803 -0.119 0.000 0.870 125 Q CB -0.080 28.585 28.738 -0.121 0.000 0.945 125 Q HN 0.504 nan 8.270 nan 0.000 0.461 126 L N -0.112 120.994 121.223 -0.195 0.000 2.307 126 L HA -0.001 4.342 4.340 0.006 0.000 0.211 126 L C 2.290 178.875 176.870 -0.476 0.000 1.099 126 L CA 0.320 54.969 54.840 -0.319 0.000 0.816 126 L CB -0.195 41.488 42.059 -0.626 0.000 0.952 126 L HN 0.081 nan 8.230 nan 0.000 0.455 127 K N 0.598 120.792 120.400 -0.343 0.000 2.059 127 K HA -0.214 4.110 4.320 0.006 0.000 0.212 127 K C -0.420 176.050 176.600 -0.216 0.000 1.050 127 K CA 1.957 58.159 56.287 -0.142 0.000 0.927 127 K CB -0.924 31.596 32.500 0.035 0.000 0.714 127 K HN 0.191 nan 8.250 nan 0.000 0.447 128 P HA -0.172 nan 4.420 nan 0.000 0.216 128 P C 0.810 177.821 177.300 -0.482 0.000 1.150 128 P CA 1.372 64.191 63.100 -0.468 0.000 0.843 128 P CB -0.001 31.275 31.700 -0.707 0.000 0.787 129 F N -0.620 119.205 119.950 -0.208 0.000 2.259 129 F HA -0.066 4.463 4.527 0.003 0.000 0.298 129 F C 2.418 178.076 175.800 -0.236 0.000 1.088 129 F CA 0.969 58.827 58.000 -0.237 0.000 1.358 129 F CB -1.222 37.610 39.000 -0.279 0.000 1.040 129 F HN -0.052 nan 8.300 nan 0.000 0.505 130 E N 0.373 120.522 120.200 -0.084 0.000 2.072 130 E HA -0.143 4.211 4.350 0.006 0.000 0.191 130 E C 2.062 178.645 176.600 -0.027 0.000 0.985 130 E CA 2.007 58.386 56.400 -0.034 0.000 0.801 130 E CB -0.464 29.291 29.700 0.091 0.000 0.750 130 E HN 0.225 nan 8.360 nan 0.000 0.452 131 T N 0.945 115.468 114.554 -0.051 0.000 2.708 131 T HA -0.126 4.227 4.350 0.006 0.000 0.266 131 T C 1.845 176.509 174.700 -0.060 0.000 1.037 131 T CA 1.387 63.457 62.100 -0.051 0.000 1.146 131 T CB -0.332 68.491 68.868 -0.075 0.000 0.865 131 T HN 0.115 nan 8.240 nan 0.000 0.435 132 L N 0.211 121.386 121.223 -0.080 0.000 2.012 132 L HA -0.117 4.227 4.340 0.006 0.000 0.210 132 L C 2.482 179.314 176.870 -0.062 0.000 1.073 132 L CA 0.846 55.647 54.840 -0.065 0.000 0.748 132 L CB -0.555 41.473 42.059 -0.052 0.000 0.891 132 L HN 0.204 nan 8.230 nan 0.000 0.431 133 L N -0.045 121.128 121.223 -0.084 0.000 2.012 133 L HA -0.229 4.114 4.340 0.006 0.000 0.210 133 L C 2.942 179.781 176.870 -0.051 0.000 1.073 133 L CA 2.271 57.053 54.840 -0.096 0.000 0.748 133 L CB -0.949 41.026 42.059 -0.141 0.000 0.891 133 L HN 0.445 nan 8.230 nan 0.000 0.431 134 S N -1.549 114.130 115.700 -0.035 0.000 2.399 134 S HA -0.246 4.228 4.470 0.006 0.000 0.231 134 S C 1.728 176.316 174.600 -0.020 0.000 1.022 134 S CA 1.139 59.327 58.200 -0.020 0.000 0.983 134 S CB -0.530 62.664 63.200 -0.010 0.000 0.803 134 S HN 0.636 nan 8.310 nan 0.000 0.480 135 Q N 1.081 120.866 119.800 -0.025 0.000 2.444 135 Q HA 0.218 4.561 4.340 0.006 0.000 0.206 135 Q C 0.371 176.361 176.000 -0.016 0.000 0.948 135 Q CA 0.135 55.926 55.803 -0.020 0.000 0.946 135 Q CB -0.086 28.637 28.738 -0.024 0.000 1.027 135 Q HN 0.690 nan 8.270 nan 0.000 0.513 136 N N 0.906 119.596 118.700 -0.018 0.000 2.706 136 N HA 0.057 4.800 4.740 0.006 0.000 0.240 136 N C -0.929 174.576 175.510 -0.009 0.000 1.039 136 N CA -0.025 53.020 53.050 -0.008 0.000 0.888 136 N CB 0.341 38.826 38.487 -0.004 0.000 1.128 136 N HN 0.031 nan 8.380 nan 0.000 0.512 137 Q N 1.748 121.545 119.800 -0.006 0.000 2.457 137 Q HA -0.207 4.137 4.340 0.006 0.000 0.283 137 Q C 0.709 176.700 176.000 -0.015 0.000 1.234 137 Q CA 0.757 56.555 55.803 -0.008 0.000 0.877 137 Q CB -1.530 27.204 28.738 -0.006 0.000 1.250 137 Q HN 1.005 nan 8.270 nan 0.000 0.481 138 G N -1.506 107.286 108.800 -0.014 0.000 2.225 138 G HA2 -0.146 3.818 3.960 0.006 0.000 0.267 138 G HA3 -0.146 3.818 3.960 0.006 0.000 0.267 138 G C 0.740 175.629 174.900 -0.018 0.000 1.024 138 G CA 0.722 45.813 45.100 -0.014 0.000 0.784 138 G HN 1.629 nan 8.290 nan 0.000 0.507 139 G N -1.144 107.641 108.800 -0.024 0.000 2.179 139 G HA2 -0.306 3.657 3.960 0.006 0.000 0.257 139 G HA3 -0.306 3.657 3.960 0.006 0.000 0.257 139 G C 1.122 176.005 174.900 -0.027 0.000 1.010 139 G CA 1.292 46.376 45.100 -0.027 0.000 0.736 139 G HN 0.772 nan 8.290 nan 0.000 0.513 140 K N -0.270 120.103 120.400 -0.045 0.000 2.361 140 K HA 0.083 4.406 4.320 0.006 0.000 0.196 140 K C 2.165 178.677 176.600 -0.146 0.000 1.039 140 K CA 1.618 57.863 56.287 -0.070 0.000 1.001 140 K CB 0.066 32.534 32.500 -0.054 0.000 0.795 140 K HN 0.722 nan 8.250 nan 0.000 0.495 141 T N -1.945 112.505 114.554 -0.172 0.000 2.090 141 T HA 0.346 4.700 4.350 0.006 0.000 0.179 141 T C 0.645 175.006 174.700 -0.565 0.000 0.687 141 T CA -0.386 61.471 62.100 -0.404 0.000 1.523 141 T CB -0.168 68.581 68.868 -0.199 0.000 3.135 141 T HN -0.135 nan 8.240 nan 0.000 0.403 142 F N -0.647 119.339 119.950 0.060 0.000 2.611 142 F HA 0.646 5.176 4.527 0.005 0.000 0.374 142 F C 1.410 177.243 175.800 0.056 0.000 1.110 142 F CA -1.387 56.678 58.000 0.108 0.000 1.090 142 F CB 0.427 39.434 39.000 0.011 0.000 1.388 142 F HN 0.195 nan 8.300 nan 0.000 0.501 143 I N 0.225 120.935 120.570 0.233 0.000 2.439 143 I HA 0.027 4.200 4.170 0.006 0.000 0.251 143 I C -0.049 176.073 176.117 0.009 0.000 1.139 143 I CA 1.252 62.549 61.300 -0.006 0.000 1.438 143 I CB 0.081 38.031 38.000 -0.083 0.000 1.085 143 I HN 0.080 nan 8.210 nan 0.000 0.427 144 V N 0.839 120.779 119.914 0.044 0.000 2.623 144 V HA 0.711 4.834 4.120 0.006 0.000 0.304 144 V C 0.303 176.430 176.094 0.055 0.000 1.054 144 V CA -0.315 61.996 62.300 0.020 0.000 0.882 144 V CB 0.622 32.429 31.823 -0.027 0.000 1.002 144 V HN 0.589 nan 8.190 nan 0.000 0.424 145 G N 4.751 113.586 108.800 0.058 0.000 2.598 145 G HA2 -0.176 3.787 3.960 0.006 0.000 0.244 145 G HA3 -0.176 3.787 3.960 0.006 0.000 0.244 145 G C 0.012 174.999 174.900 0.146 0.000 1.302 145 G CA 0.421 45.565 45.100 0.073 0.000 0.903 145 G HN 1.115 nan 8.290 nan 0.000 0.575 146 D N -0.043 120.449 120.400 0.153 0.000 2.501 146 D HA 0.221 4.864 4.640 0.006 0.000 0.224 146 D C 0.807 177.297 176.300 0.316 0.000 1.202 146 D CA 0.762 54.914 54.000 0.255 0.000 0.829 146 D CB -0.016 40.869 40.800 0.141 0.000 1.023 146 D HN 1.044 nan 8.370 nan 0.000 0.499 147 Q N -0.389 119.457 119.800 0.077 0.000 2.397 147 Q HA 0.469 4.813 4.340 0.006 0.000 0.275 147 Q C -0.748 174.770 176.000 -0.803 0.000 1.090 147 Q CA -1.094 54.535 55.803 -0.290 0.000 0.809 147 Q CB 2.184 30.836 28.738 -0.142 0.000 1.362 147 Q HN 0.085 nan 8.270 nan 0.000 0.431 148 I N 2.396 122.164 120.570 -1.336 0.000 2.754 148 I HA 0.140 4.313 4.170 0.006 0.000 0.285 148 I C -0.357 175.468 176.117 -0.486 0.000 1.166 148 I CA 0.393 60.992 61.300 -1.169 0.000 1.417 148 I CB 0.796 38.205 38.000 -0.984 0.000 1.382 148 I HN 0.952 nan 8.210 nan 0.000 0.588 149 S N 5.144 120.615 115.700 -0.381 0.000 2.709 149 S HA 0.360 4.833 4.470 0.006 0.000 0.302 149 S C 0.532 175.015 174.600 -0.195 0.000 1.127 149 S CA -0.696 57.351 58.200 -0.255 0.000 0.905 149 S CB 1.175 64.167 63.200 -0.345 0.000 1.151 149 S HN 0.643 nan 8.310 nan 0.000 0.510 150 F N 0.070 119.962 119.950 -0.097 0.000 2.269 150 F HA 0.227 4.757 4.527 0.005 0.000 0.301 150 F C 2.174 177.951 175.800 -0.037 0.000 1.082 150 F CA 0.663 58.657 58.000 -0.010 0.000 1.360 150 F CB -1.069 37.826 39.000 -0.175 0.000 1.041 150 F HN 0.637 nan 8.300 nan 0.000 0.512 151 A N 0.805 123.151 122.820 -0.790 0.000 1.972 151 A HA -0.164 4.159 4.320 0.006 0.000 0.219 151 A C 2.041 179.493 177.584 -0.220 0.000 1.169 151 A CA 1.773 53.515 52.037 -0.491 0.000 0.635 151 A CB -0.964 17.693 19.000 -0.571 0.000 0.810 151 A HN 0.476 nan 8.150 nan 0.000 0.446 152 D N -1.046 119.214 120.400 -0.234 0.000 2.097 152 D HA -0.173 4.470 4.640 0.006 0.000 0.195 152 D C 1.670 177.856 176.300 -0.190 0.000 0.989 152 D CA 1.575 55.478 54.000 -0.163 0.000 0.827 152 D CB -0.297 40.329 40.800 -0.290 0.000 0.966 152 D HN 0.614 nan 8.370 nan 0.000 0.456 153 Y N 1.252 121.520 120.300 -0.052 0.000 2.224 153 Y HA -0.107 4.446 4.550 0.005 0.000 0.289 153 Y C 2.227 178.101 175.900 -0.042 0.000 1.146 153 Y CA 0.827 58.894 58.100 -0.054 0.000 1.182 153 Y CB -0.725 37.690 38.460 -0.076 0.000 0.983 153 Y HN 0.028 nan 8.280 nan 0.000 0.524 154 N N -0.111 118.649 118.700 0.099 0.000 2.142 154 N HA -0.181 4.563 4.740 0.006 0.000 0.186 154 N C 1.851 177.339 175.510 -0.036 0.000 1.023 154 N CA 0.750 53.821 53.050 0.036 0.000 0.852 154 N CB -0.158 38.353 38.487 0.040 0.000 0.998 154 N HN 0.195 nan 8.380 nan 0.000 0.424 155 L N 1.148 122.319 121.223 -0.087 0.000 2.056 155 L HA -0.060 4.283 4.340 0.006 0.000 0.207 155 L C 2.072 178.902 176.870 -0.068 0.000 1.078 155 L CA 1.170 55.901 54.840 -0.181 0.000 0.749 155 L CB -0.858 41.062 42.059 -0.232 0.000 0.901 155 L HN 0.225 nan 8.230 nan 0.000 0.433 156 L N -0.048 121.185 121.223 0.017 0.000 2.012 156 L HA -0.258 4.086 4.340 0.006 0.000 0.210 156 L C 2.199 179.085 176.870 0.026 0.000 1.073 156 L CA 2.401 57.253 54.840 0.021 0.000 0.748 156 L CB -1.025 41.013 42.059 -0.035 0.000 0.891 156 L HN 0.533 nan 8.230 nan 0.000 0.431 157 D N -1.132 119.292 120.400 0.040 0.000 2.104 157 D HA -0.253 4.390 4.640 0.006 0.000 0.194 157 D C 2.167 178.477 176.300 0.017 0.000 0.994 157 D CA 1.535 55.570 54.000 0.059 0.000 0.830 157 D CB -0.193 40.651 40.800 0.073 0.000 0.959 157 D HN 0.307 nan 8.370 nan 0.000 0.452 158 L N 0.078 121.288 121.223 -0.021 0.000 2.042 158 L HA -0.088 4.255 4.340 0.006 0.000 0.210 158 L C 2.182 179.096 176.870 0.074 0.000 1.076 158 L CA 1.476 56.307 54.840 -0.016 0.000 0.749 158 L CB -0.415 41.584 42.059 -0.100 0.000 0.893 158 L HN 0.206 nan 8.230 nan 0.000 0.432 159 L N -1.516 119.706 121.223 -0.002 0.000 2.027 159 L HA -0.230 4.114 4.340 0.006 0.000 0.206 159 L C 2.507 179.432 176.870 0.091 0.000 1.074 159 L CA 1.245 56.102 54.840 0.028 0.000 0.745 159 L CB -0.645 41.419 42.059 0.009 0.000 0.898 159 L HN 0.286 nan 8.230 nan 0.000 0.433 160 L N 0.308 121.575 121.223 0.072 0.000 2.012 160 L HA -0.239 4.105 4.340 0.006 0.000 0.210 160 L C 2.595 179.511 176.870 0.076 0.000 1.073 160 L CA 1.626 56.517 54.840 0.084 0.000 0.748 160 L CB -0.596 41.522 42.059 0.099 0.000 0.891 160 L HN 0.367 nan 8.230 nan 0.000 0.431 161 I N -3.440 117.144 120.570 0.024 0.000 2.614 161 I HA -0.227 3.946 4.170 0.006 0.000 0.258 161 I C 2.117 178.189 176.117 -0.074 0.000 1.189 161 I CA 1.419 62.678 61.300 -0.068 0.000 1.462 161 I CB -0.593 37.243 38.000 -0.274 0.000 1.092 161 I HN 0.203 nan 8.210 nan 0.000 0.442 162 H N 1.002 120.068 119.070 -0.007 0.000 2.470 162 H HA 0.058 4.615 4.556 0.002 0.000 0.289 162 H C 2.065 177.460 175.328 0.110 0.000 1.033 162 H CA 1.015 57.118 56.048 0.092 0.000 1.331 162 H CB 0.120 29.934 29.762 0.087 0.000 1.414 162 H HN 0.295 nan 8.280 nan 0.000 0.545 163 E N 0.245 120.553 120.200 0.180 0.000 2.204 163 E HA -0.088 4.266 4.350 0.006 0.000 0.194 163 E C 2.096 178.764 176.600 0.114 0.000 0.989 163 E CA 0.449 56.931 56.400 0.138 0.000 0.824 163 E CB 0.132 29.898 29.700 0.110 0.000 0.756 163 E HN 0.295 nan 8.360 nan 0.000 0.477 164 V N 0.850 120.825 119.914 0.101 0.000 2.535 164 V HA -0.175 3.948 4.120 0.006 0.000 0.246 164 V C 2.354 178.509 176.094 0.102 0.000 1.045 164 V CA 0.927 63.278 62.300 0.086 0.000 1.058 164 V CB -0.293 31.571 31.823 0.068 0.000 0.689 164 V HN 0.164 nan 8.190 nan 0.000 0.461 165 L N 0.585 121.884 121.223 0.126 0.000 2.072 165 L HA 0.223 4.566 4.340 0.006 0.000 0.205 165 L C 1.252 178.209 176.870 0.144 0.000 1.079 165 L CA 2.031 56.960 54.840 0.148 0.000 0.752 165 L CB -0.268 41.892 42.059 0.168 0.000 0.906 165 L HN 0.222 nan 8.230 nan 0.000 0.436 166 A N -0.366 122.552 122.820 0.163 0.000 2.943 166 A HA 0.592 4.915 4.320 0.006 0.000 0.327 166 A C -2.550 175.113 177.584 0.132 0.000 1.141 166 A CA -1.201 50.925 52.037 0.149 0.000 0.773 166 A CB -0.234 18.880 19.000 0.189 0.000 1.143 166 A HN 0.074 nan 8.150 nan 0.000 0.463 167 P HA 0.212 nan 4.420 nan 0.000 0.261 167 P C 1.225 178.577 177.300 0.086 0.000 1.173 167 P CA 2.339 65.492 63.100 0.089 0.000 0.760 167 P CB 0.675 32.417 31.700 0.069 0.000 0.783 168 G N 2.548 111.401 108.800 0.088 0.000 2.179 168 G HA2 -0.373 3.590 3.960 0.006 0.000 0.260 168 G HA3 -0.373 3.590 3.960 0.006 0.000 0.260 168 G C 1.141 176.104 174.900 0.104 0.000 0.977 168 G CA 0.203 45.353 45.100 0.082 0.000 0.641 168 G HN 0.705 nan 8.290 nan 0.000 0.533 169 C N -1.163 118.218 119.300 0.134 0.000 2.419 169 C HA 0.346 4.810 4.460 0.006 0.000 0.283 169 C C 2.320 177.453 174.990 0.239 0.000 1.373 169 C CA 1.124 60.246 59.018 0.173 0.000 1.781 169 C CB -0.952 26.902 27.740 0.191 0.000 1.886 169 C HN 0.296 nan 8.230 nan 0.000 0.520 170 L N 1.217 122.564 121.223 0.207 0.000 2.558 170 L HA 0.153 4.496 4.340 0.006 0.000 0.225 170 L C 1.897 178.892 176.870 0.207 0.000 1.128 170 L CA 1.231 56.229 54.840 0.263 0.000 0.868 170 L CB -0.819 41.345 42.059 0.174 0.000 1.006 170 L HN 0.225 nan 8.230 nan 0.000 0.454 171 D N 0.378 120.847 120.400 0.115 0.000 2.149 171 D HA -0.153 4.490 4.640 0.006 0.000 0.198 171 D C 2.090 178.373 176.300 -0.029 0.000 0.990 171 D CA 1.473 55.499 54.000 0.043 0.000 0.839 171 D CB 0.074 40.888 40.800 0.023 0.000 0.948 171 D HN 0.302 nan 8.370 nan 0.000 0.460 172 A N -0.546 122.197 122.820 -0.128 0.000 2.235 172 A HA 0.031 4.354 4.320 0.006 0.000 0.208 172 A C 0.111 177.300 177.584 -0.659 0.000 1.172 172 A CA 0.153 51.944 52.037 -0.409 0.000 0.786 172 A CB -0.387 18.273 19.000 -0.568 0.000 0.804 172 A HN 0.077 nan 8.150 nan 0.000 0.479 173 F N -0.141 119.814 119.950 0.009 0.000 2.564 173 F HA 0.319 4.846 4.527 -0.001 0.000 0.368 173 F C -1.654 174.152 175.800 0.010 0.000 1.127 173 F CA -2.327 55.677 58.000 0.007 0.000 1.170 173 F CB 1.467 40.473 39.000 0.010 0.000 1.397 173 F HN -0.008 nan 8.300 nan 0.000 0.493 174 P HA -0.212 nan 4.420 nan 0.000 0.216 174 P C 1.759 179.112 177.300 0.088 0.000 1.153 174 P CA 1.274 64.419 63.100 0.076 0.000 0.858 174 P CB 0.658 32.379 31.700 0.034 0.000 0.789 175 L N -0.942 120.337 121.223 0.093 0.000 2.017 175 L HA -0.094 4.249 4.340 0.006 0.000 0.208 175 L C 2.862 179.782 176.870 0.083 0.000 1.073 175 L CA 1.541 56.421 54.840 0.066 0.000 0.745 175 L CB -1.838 40.242 42.059 0.035 0.000 0.894 175 L HN -0.104 nan 8.230 nan 0.000 0.432 176 L N -1.593 119.686 121.223 0.094 0.000 2.046 176 L HA -0.214 4.130 4.340 0.006 0.000 0.208 176 L C 2.509 179.475 176.870 0.159 0.000 1.077 176 L CA 1.091 55.983 54.840 0.087 0.000 0.747 176 L CB -0.535 41.541 42.059 0.029 0.000 0.896 176 L HN 0.224 nan 8.230 nan 0.000 0.432 177 S N 0.044 115.830 115.700 0.143 0.000 2.359 177 S HA -0.210 4.263 4.470 0.006 0.000 0.224 177 S C 2.174 176.829 174.600 0.092 0.000 1.035 177 S CA 1.356 59.624 58.200 0.114 0.000 1.018 177 S CB -0.364 62.895 63.200 0.098 0.000 0.876 177 S HN 0.514 nan 8.310 nan 0.000 0.448 178 A N 0.374 123.246 122.820 0.087 0.000 1.930 178 A HA -0.096 4.228 4.320 0.006 0.000 0.217 178 A C 1.944 179.569 177.584 0.067 0.000 1.175 178 A CA 1.493 53.564 52.037 0.057 0.000 0.627 178 A CB -0.897 18.128 19.000 0.042 0.000 0.815 178 A HN 0.593 nan 8.150 nan 0.000 0.443 179 Y N 0.670 120.947 120.300 -0.038 0.000 2.145 179 Y HA -0.199 4.354 4.550 0.006 0.000 0.286 179 Y C 2.305 178.174 175.900 -0.053 0.000 1.145 179 Y CA 2.081 60.143 58.100 -0.064 0.000 1.148 179 Y CB -0.396 38.028 38.460 -0.059 0.000 0.981 179 Y HN 0.062 nan 8.280 nan 0.000 0.507 180 V N 0.249 120.184 119.914 0.036 0.000 2.295 180 V HA -0.279 3.844 4.120 0.006 0.000 0.246 180 V C 2.625 178.667 176.094 -0.087 0.000 1.049 180 V CA 1.985 64.249 62.300 -0.061 0.000 1.024 180 V CB -1.601 30.246 31.823 0.040 0.000 0.648 180 V HN 0.644 nan 8.190 nan 0.000 0.447 181 G N -0.555 108.222 108.800 -0.038 0.000 2.418 181 G HA2 -0.299 3.664 3.960 0.006 0.000 0.217 181 G HA3 -0.299 3.664 3.960 0.006 0.000 0.217 181 G C 1.724 176.583 174.900 -0.070 0.000 1.158 181 G CA 0.992 46.070 45.100 -0.037 0.000 0.771 181 G HN 0.424 nan 8.290 nan 0.000 0.545 182 R N -0.126 120.313 120.500 -0.101 0.000 2.070 182 R HA 0.062 4.406 4.340 0.006 0.000 0.233 182 R C 2.619 178.826 176.300 -0.155 0.000 1.137 182 R CA 1.149 57.173 56.100 -0.127 0.000 0.945 182 R CB -0.399 29.805 30.300 -0.159 0.000 0.845 182 R HN 0.372 nan 8.270 nan 0.000 0.430 183 L N 0.227 121.299 121.223 -0.253 0.000 2.046 183 L HA -0.130 4.213 4.340 0.006 0.000 0.208 183 L C 2.362 179.160 176.870 -0.121 0.000 1.077 183 L CA 1.314 56.015 54.840 -0.232 0.000 0.747 183 L CB -0.358 41.449 42.059 -0.419 0.000 0.896 183 L HN 0.238 nan 8.230 nan 0.000 0.432 184 S N -0.074 115.561 115.700 -0.109 0.000 2.500 184 S HA -0.088 4.385 4.470 0.006 0.000 0.239 184 S C 1.862 176.443 174.600 -0.032 0.000 0.989 184 S CA 0.985 59.152 58.200 -0.056 0.000 0.951 184 S CB -0.117 63.056 63.200 -0.046 0.000 0.759 184 S HN 0.491 nan 8.310 nan 0.000 0.523 185 A N 1.058 123.856 122.820 -0.038 0.000 2.195 185 A HA 0.196 4.519 4.320 0.006 0.000 0.210 185 A C 0.863 178.446 177.584 -0.003 0.000 1.165 185 A CA -0.216 51.810 52.037 -0.019 0.000 0.806 185 A CB -0.003 18.982 19.000 -0.025 0.000 0.847 185 A HN 0.335 nan 8.150 nan 0.000 0.482 186 R N 0.648 121.150 120.500 0.003 0.000 2.502 186 R HA 0.126 4.469 4.340 0.006 0.000 0.292 186 R C -1.768 174.555 176.300 0.038 0.000 0.998 186 R CA -1.156 54.961 56.100 0.028 0.000 1.056 186 R CB 0.025 30.354 30.300 0.048 0.000 0.939 186 R HN 0.137 nan 8.270 nan 0.000 0.411 187 P HA -0.316 nan 4.420 nan 0.000 0.219 187 P C 0.450 177.783 177.300 0.055 0.000 1.159 187 P CA 1.743 64.867 63.100 0.041 0.000 0.944 187 P CB 0.194 31.917 31.700 0.038 0.000 0.792 188 K N -1.102 119.336 120.400 0.063 0.000 2.097 188 K HA -0.067 4.257 4.320 0.006 0.000 0.205 188 K C 2.232 178.899 176.600 0.110 0.000 1.050 188 K CA 0.936 57.271 56.287 0.080 0.000 0.938 188 K CB -0.722 31.818 32.500 0.066 0.000 0.718 188 K HN 0.136 nan 8.250 nan 0.000 0.442 189 L N 1.433 122.715 121.223 0.098 0.000 2.056 189 L HA -0.190 4.153 4.340 0.006 0.000 0.207 189 L C 2.605 179.539 176.870 0.106 0.000 1.078 189 L CA 1.361 56.273 54.840 0.119 0.000 0.749 189 L CB -0.197 41.922 42.059 0.099 0.000 0.901 189 L HN 0.186 nan 8.230 nan 0.000 0.433 190 K N -0.102 120.335 120.400 0.062 0.000 2.026 190 K HA -0.210 4.113 4.320 0.006 0.000 0.208 190 K C 1.995 178.618 176.600 0.039 0.000 1.048 190 K CA 1.443 57.749 56.287 0.031 0.000 0.929 190 K CB -0.089 32.424 32.500 0.022 0.000 0.713 190 K HN 0.341 nan 8.250 nan 0.000 0.439 191 A N 0.744 123.607 122.820 0.071 0.000 1.902 191 A HA -0.177 4.146 4.320 0.006 0.000 0.217 191 A C 2.011 179.655 177.584 0.099 0.000 1.181 191 A CA 1.448 53.531 52.037 0.076 0.000 0.623 191 A CB -0.832 18.221 19.000 0.089 0.000 0.818 191 A HN 0.527 nan 8.150 nan 0.000 0.443 192 F N 0.585 120.535 119.950 0.000 0.000 2.102 192 F HA -0.093 4.437 4.527 0.005 0.000 0.298 192 F C 1.855 177.613 175.800 -0.070 0.000 1.105 192 F CA 1.623 59.627 58.000 0.006 0.000 1.239 192 F CB -0.311 38.708 39.000 0.030 0.000 0.991 192 F HN 0.122 nan 8.300 nan 0.000 0.474 193 L N -0.202 120.880 121.223 -0.235 0.000 2.265 193 L HA -0.145 4.198 4.340 0.006 0.000 0.215 193 L C 2.356 179.099 176.870 -0.212 0.000 1.117 193 L CA 0.972 55.505 54.840 -0.512 0.000 0.782 193 L CB -0.906 40.945 42.059 -0.347 0.000 0.914 193 L HN 0.282 nan 8.230 nan 0.000 0.441 194 A N -0.821 121.935 122.820 -0.106 0.000 2.267 194 A HA 0.091 4.414 4.320 0.006 0.000 0.213 194 A C 1.264 178.831 177.584 -0.028 0.000 1.192 194 A CA 0.232 52.251 52.037 -0.030 0.000 0.851 194 A CB -0.106 18.888 19.000 -0.010 0.000 0.881 194 A HN 0.378 nan 8.150 nan 0.000 0.494 195 S N -0.286 115.367 115.700 -0.078 0.000 2.592 195 S HA 0.347 4.820 4.470 0.006 0.000 0.271 195 S C -1.797 172.777 174.600 -0.044 0.000 1.326 195 S CA -0.859 57.305 58.200 -0.060 0.000 1.024 195 S CB 0.954 64.110 63.200 -0.073 0.000 0.921 195 S HN 0.029 nan 8.310 nan 0.000 0.527 196 P HA -0.105 nan 4.420 nan 0.000 0.218 196 P C 1.362 178.652 177.300 -0.016 0.000 1.148 196 P CA 1.151 64.243 63.100 -0.013 0.000 0.822 196 P CB 0.036 31.732 31.700 -0.007 0.000 0.784 197 E N -1.938 118.252 120.200 -0.016 0.000 2.171 197 E HA -0.252 4.101 4.350 0.006 0.000 0.197 197 E C 1.686 178.291 176.600 0.009 0.000 0.997 197 E CA 1.148 57.558 56.400 0.017 0.000 0.810 197 E CB -0.277 29.458 29.700 0.058 0.000 0.738 197 E HN 0.290 nan 8.360 nan 0.000 0.467 198 Y N -0.801 119.347 120.300 -0.252 0.000 2.382 198 Y HA 0.009 4.562 4.550 0.005 0.000 0.292 198 Y C 1.982 177.808 175.900 -0.124 0.000 1.151 198 Y CA 0.680 58.624 58.100 -0.260 0.000 1.198 198 Y CB -0.124 37.976 38.460 -0.599 0.000 1.195 198 Y HN -0.163 nan 8.280 nan 0.000 0.530 199 V N 1.625 121.538 119.914 -0.001 0.000 2.392 199 V HA -0.308 3.815 4.120 0.006 0.000 0.249 199 V C 1.254 177.293 176.094 -0.092 0.000 1.059 199 V CA 2.203 64.482 62.300 -0.036 0.000 1.051 199 V CB -0.666 31.181 31.823 0.039 0.000 0.658 199 V HN 0.471 nan 8.190 nan 0.000 0.455 200 N N -0.175 118.484 118.700 -0.068 0.000 2.383 200 N HA 0.128 4.872 4.740 0.006 0.000 0.192 200 N C -0.042 175.431 175.510 -0.061 0.000 1.141 200 N CA 0.141 53.159 53.050 -0.053 0.000 0.851 200 N CB 0.256 38.727 38.487 -0.027 0.000 0.976 200 N HN 0.294 nan 8.380 nan 0.000 0.465 201 L N 2.591 123.754 121.223 -0.101 0.000 2.295 201 L HA 0.422 4.765 4.340 0.006 0.000 0.285 201 L C -2.039 174.767 176.870 -0.108 0.000 1.035 201 L CA -2.197 52.595 54.840 -0.079 0.000 0.806 201 L CB 1.259 43.279 42.059 -0.064 0.000 1.214 201 L HN -0.057 nan 8.230 nan 0.000 0.426 202 P HA 0.126 nan 4.420 nan 0.000 0.272 202 P C 1.024 178.287 177.300 -0.061 0.000 1.223 202 P CA -0.099 62.959 63.100 -0.071 0.000 0.784 202 P CB 1.146 32.811 31.700 -0.057 0.000 0.923 203 I N 0.895 121.430 120.570 -0.059 0.000 2.202 203 I HA -0.201 3.973 4.170 0.006 0.000 0.242 203 I C 0.932 177.076 176.117 0.044 0.000 1.091 203 I CA 1.562 62.853 61.300 -0.016 0.000 1.368 203 I CB -0.395 37.608 38.000 0.006 0.000 1.058 203 I HN 0.448 nan 8.210 nan 0.000 0.410 204 N N -0.677 118.023 118.700 -0.000 0.000 2.453 204 N HA 0.348 5.091 4.740 0.006 0.000 0.290 204 N C 0.664 176.171 175.510 -0.006 0.000 1.250 204 N CA -0.133 52.927 53.050 0.016 0.000 0.815 204 N CB 1.282 39.660 38.487 -0.180 0.000 1.381 204 N HN -0.033 nan 8.380 nan 0.000 0.510 205 G N -0.304 108.554 108.800 0.097 0.000 2.572 205 G HA2 -0.172 3.791 3.960 0.006 0.000 0.216 205 G HA3 -0.172 3.791 3.960 0.006 0.000 0.216 205 G C 0.713 175.609 174.900 -0.007 0.000 1.133 205 G CA 0.350 45.465 45.100 0.026 0.000 0.791 205 G HN 0.701 nan 8.290 nan 0.000 0.538 206 N N -0.132 118.537 118.700 -0.052 0.000 2.268 206 N HA 0.201 4.945 4.740 0.006 0.000 0.204 206 N C 1.412 176.814 175.510 -0.179 0.000 1.124 206 N CA 0.301 53.285 53.050 -0.110 0.000 0.838 206 N CB -0.062 38.346 38.487 -0.131 0.000 0.994 206 N HN 0.323 nan 8.380 nan 0.000 0.489 207 G N -0.033 108.661 108.800 -0.178 0.000 2.162 207 G HA2 -0.318 3.646 3.960 0.006 0.000 0.260 207 G HA3 -0.318 3.646 3.960 0.006 0.000 0.260 207 G C -0.293 174.448 174.900 -0.265 0.000 0.976 207 G CA 0.451 45.443 45.100 -0.180 0.000 0.655 207 G HN 0.510 nan 8.290 nan 0.000 0.533 208 K N 0.186 120.354 120.400 -0.385 0.000 2.156 208 K HA 0.688 5.011 4.320 0.006 0.000 0.254 208 K C 0.421 176.751 176.600 -0.450 0.000 0.950 208 K CA -0.347 55.585 56.287 -0.591 0.000 0.849 208 K CB 1.332 33.281 32.500 -0.918 0.000 1.100 208 K HN 0.650 nan 8.250 nan 0.000 0.434 209 Q N 0.000 119.573 119.800 -0.378 0.000 2.315 209 Q HA 0.000 4.343 4.340 0.006 0.000 0.214 209 Q CA 0.000 55.735 55.803 -0.113 0.000 1.022 209 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481