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 4pgt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RXKYVSLIYT 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 0.000 176.280 176.300 -0.034 0.000 1.140 0 M CA 0.000 55.283 55.300 -0.029 0.000 0.988 0 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 1 P HA 0.342 nan 4.420 nan 0.000 0.267 1 P C -2.199 175.060 177.300 -0.069 0.000 1.200 1 P CA -0.498 62.595 63.100 -0.011 0.000 0.772 1 P CB -0.112 31.622 31.700 0.057 0.000 0.855 2 P HA -0.012 nan 4.420 nan 0.000 0.241 2 P C -0.581 176.495 177.300 -0.374 0.000 1.191 2 P CA 0.837 63.761 63.100 -0.292 0.000 0.771 2 P CB 0.160 31.617 31.700 -0.406 0.000 0.929 3 Y N -0.403 119.874 120.300 -0.038 0.000 2.352 3 Y HA 0.489 5.082 4.550 0.071 0.000 0.339 3 Y C 0.642 176.453 175.900 -0.149 0.000 0.992 3 Y CA -0.632 57.370 58.100 -0.162 0.000 1.100 3 Y CB 1.395 39.873 38.460 0.029 0.000 1.192 3 Y HN -0.352 nan 8.280 nan 0.000 0.458 4 T N 3.112 117.528 114.554 -0.229 0.000 2.848 4 T HA 0.503 4.899 4.350 0.076 0.000 0.285 4 T C -0.974 173.617 174.700 -0.182 0.000 0.995 4 T CA -0.668 61.368 62.100 -0.107 0.000 0.970 4 T CB 1.345 70.150 68.868 -0.104 0.000 0.976 4 T HN 0.261 nan 8.240 nan 0.000 0.441 5 V N 3.948 123.921 119.914 0.099 0.000 2.347 5 V HA 0.386 4.552 4.120 0.076 0.000 0.280 5 V C -0.171 175.998 176.094 0.125 0.000 1.021 5 V CA -0.654 61.741 62.300 0.158 0.000 0.847 5 V CB 1.480 33.440 31.823 0.229 0.000 0.990 5 V HN 0.730 nan 8.190 nan 0.000 0.444 6 V N 6.624 126.582 119.914 0.074 0.000 2.333 6 V HA 0.551 4.717 4.120 0.076 0.000 0.274 6 V C -0.705 175.437 176.094 0.081 0.000 1.028 6 V CA -0.450 61.884 62.300 0.055 0.000 0.851 6 V CB 0.898 32.731 31.823 0.017 0.000 1.000 6 V HN 0.754 nan 8.190 nan 0.000 0.456 7 Y N 4.367 124.573 120.300 -0.157 0.000 2.656 7 Y HA 0.621 5.218 4.550 0.078 0.000 0.334 7 Y C -0.581 175.147 175.900 -0.286 0.000 1.179 7 Y CA -2.101 55.823 58.100 -0.294 0.000 1.050 7 Y CB 1.510 39.908 38.460 -0.103 0.000 1.308 7 Y HN 0.492 nan 8.280 nan 0.000 0.456 8 F N 3.869 123.414 119.950 -0.677 0.000 2.485 8 F HA 0.302 4.877 4.527 0.080 0.000 0.327 8 F C -1.682 173.899 175.800 -0.365 0.000 1.203 8 F CA -1.786 55.888 58.000 -0.544 0.000 1.295 8 F CB -0.166 38.429 39.000 -0.675 0.000 1.191 8 F HN 0.193 nan 8.300 nan 0.000 0.588 9 P HA 0.191 nan 4.420 nan 0.000 0.231 9 P C -0.994 176.312 177.300 0.009 0.000 1.811 9 P CA 0.184 63.298 63.100 0.024 0.000 1.051 9 P CB 0.049 31.765 31.700 0.027 0.000 1.951 10 V N -0.094 119.838 119.914 0.029 0.000 3.232 10 V HA 0.478 4.644 4.120 0.076 0.000 0.303 10 V C 1.130 177.348 176.094 0.207 0.000 1.311 10 V CA -1.157 61.184 62.300 0.068 0.000 1.061 10 V CB 2.312 34.163 31.823 0.048 0.000 1.085 10 V HN 0.025 nan 8.190 nan 0.000 0.447 11 R N 1.353 121.939 120.500 0.143 0.000 2.052 11 R HA 0.362 4.748 4.340 0.076 0.000 0.224 11 R C 1.727 178.199 176.300 0.287 0.000 1.165 11 R CA 1.251 57.449 56.100 0.163 0.000 0.939 11 R CB -0.915 29.384 30.300 -0.001 0.000 0.834 11 R HN 1.507 nan 8.270 nan 0.000 0.435 12 G N 1.433 110.388 108.800 0.258 0.000 2.684 12 G HA2 -0.407 3.598 3.960 0.076 0.000 0.332 12 G HA3 -0.407 3.598 3.960 0.076 0.000 0.332 12 G C 0.502 175.520 174.900 0.198 0.000 1.306 12 G CA 0.898 46.181 45.100 0.306 0.000 1.002 12 G HN 0.412 nan 8.290 nan 0.000 0.545 13 R N -0.603 119.995 120.500 0.163 0.000 2.328 13 R HA 0.192 4.577 4.340 0.076 0.000 0.200 13 R C 1.673 177.827 176.300 -0.242 0.000 0.983 13 R CA 0.746 56.826 56.100 -0.033 0.000 1.062 13 R CB -0.360 29.928 30.300 -0.019 0.000 0.956 13 R HN 0.380 nan 8.270 nan 0.000 0.479 14 C N -0.774 118.349 119.300 -0.295 0.000 3.070 14 C HA 0.301 4.806 4.460 0.076 0.000 0.280 14 C C 2.423 177.354 174.990 -0.098 0.000 1.264 14 C CA -0.218 58.608 59.018 -0.321 0.000 1.690 14 C CB 0.078 27.533 27.740 -0.474 0.000 2.049 14 C HN 0.539 nan 8.230 nan 0.000 0.636 15 A N 1.390 124.227 122.820 0.029 0.000 1.865 15 A HA -0.005 4.360 4.320 0.076 0.000 0.217 15 A C 2.367 180.002 177.584 0.084 0.000 1.191 15 A CA 2.231 54.363 52.037 0.159 0.000 0.623 15 A CB -0.990 18.131 19.000 0.201 0.000 0.826 15 A HN 0.540 nan 8.150 nan 0.000 0.444 16 A N 0.241 123.068 122.820 0.012 0.000 1.883 16 A HA -0.049 4.316 4.320 0.076 0.000 0.217 16 A C 2.188 179.662 177.584 -0.184 0.000 1.186 16 A CA 1.899 53.922 52.037 -0.025 0.000 0.624 16 A CB -0.951 18.050 19.000 0.003 0.000 0.822 16 A HN 1.122 nan 8.150 nan 0.000 0.444 17 L N -1.959 119.104 121.223 -0.266 0.000 2.141 17 L HA -0.013 4.372 4.340 0.076 0.000 0.209 17 L C 2.206 178.715 176.870 -0.602 0.000 1.094 17 L CA 2.012 56.584 54.840 -0.447 0.000 0.763 17 L CB -0.603 41.156 42.059 -0.500 0.000 0.908 17 L HN 0.173 nan 8.230 nan 0.000 0.437 18 R N -0.196 120.002 120.500 -0.504 0.000 2.075 18 R HA 0.006 4.391 4.340 0.076 0.000 0.232 18 R C 2.326 178.121 176.300 -0.842 0.000 1.126 18 R CA 1.990 57.665 56.100 -0.708 0.000 0.963 18 R CB -0.503 29.715 30.300 -0.137 0.000 0.858 18 R HN 0.391 nan 8.270 nan 0.000 0.435 19 M N 0.423 119.695 119.600 -0.547 0.000 2.080 19 M HA -0.222 4.303 4.480 0.076 0.000 0.260 19 M C 2.335 178.198 176.300 -0.728 0.000 1.068 19 M CA 1.604 56.589 55.300 -0.525 0.000 1.109 19 M CB -0.404 32.125 32.600 -0.118 0.000 1.342 19 M HN 0.233 nan 8.290 nan 0.000 0.405 20 L N 0.636 121.260 121.223 -0.997 0.000 1.971 20 L HA -0.277 4.108 4.340 0.076 0.000 0.215 20 L C 2.274 178.660 176.870 -0.806 0.000 1.072 20 L CA 1.677 55.683 54.840 -1.391 0.000 0.758 20 L CB -0.304 41.139 42.059 -1.027 0.000 0.889 20 L HN 0.257 nan 8.230 nan 0.000 0.433 21 L N -0.528 120.259 121.223 -0.727 0.000 2.017 21 L HA -0.225 4.161 4.340 0.076 0.000 0.208 21 L C 2.823 179.548 176.870 -0.242 0.000 1.073 21 L CA 1.271 55.790 54.840 -0.535 0.000 0.745 21 L CB -0.942 40.584 42.059 -0.888 0.000 0.894 21 L HN 0.412 nan 8.230 nan 0.000 0.432 22 A N 0.120 122.739 122.820 -0.334 0.000 1.859 22 A HA -0.337 4.029 4.320 0.076 0.000 0.217 22 A C 2.016 179.542 177.584 -0.097 0.000 1.198 22 A CA 2.380 54.337 52.037 -0.133 0.000 0.629 22 A CB -0.938 17.710 19.000 -0.586 0.000 0.830 22 A HN 0.433 nan 8.150 nan 0.000 0.446 23 D N -1.095 119.196 120.400 -0.181 0.000 2.221 23 D HA -0.115 4.571 4.640 0.076 0.000 0.204 23 D C 1.620 177.900 176.300 -0.033 0.000 0.982 23 D CA 1.043 55.010 54.000 -0.055 0.000 0.857 23 D CB -0.004 40.814 40.800 0.031 0.000 0.934 23 D HN 0.372 nan 8.370 nan 0.000 0.475 24 Q N -0.807 118.936 119.800 -0.095 0.000 2.246 24 Q HA 0.232 4.617 4.340 0.076 0.000 0.202 24 Q C 1.176 177.180 176.000 0.005 0.000 0.883 24 Q CA 0.515 56.291 55.803 -0.045 0.000 0.952 24 Q CB 0.561 29.243 28.738 -0.093 0.000 1.078 24 Q HN 0.336 nan 8.270 nan 0.000 0.493 25 G N 1.618 110.434 108.800 0.027 0.000 2.258 25 G HA2 -0.248 3.757 3.960 0.076 0.000 0.274 25 G HA3 -0.248 3.757 3.960 0.076 0.000 0.274 25 G C 0.088 175.047 174.900 0.100 0.000 1.021 25 G CA 0.248 45.386 45.100 0.064 0.000 0.798 25 G HN 0.189 nan 8.290 nan 0.000 0.507 26 Q N 0.000 119.881 119.800 0.135 0.000 2.230 26 Q HA 0.585 4.970 4.340 0.076 0.000 0.248 26 Q C 0.300 176.505 176.000 0.343 0.000 0.915 26 Q CA -0.188 55.748 55.803 0.223 0.000 0.900 26 Q CB 1.601 30.467 28.738 0.213 0.000 1.229 26 Q HN 0.283 nan 8.270 nan 0.000 0.439 27 S N 1.933 117.827 115.700 0.323 0.000 2.554 27 S HA 0.662 5.178 4.470 0.076 0.000 0.278 27 S C -0.639 174.244 174.600 0.472 0.000 1.242 27 S CA -0.716 57.647 58.200 0.271 0.000 1.051 27 S CB 0.444 63.716 63.200 0.119 0.000 0.986 27 S HN 0.559 nan 8.310 nan 0.000 0.502 28 W N 1.892 123.261 121.300 0.114 0.000 3.137 28 W HA 0.667 5.371 4.660 0.073 0.000 0.324 28 W C -1.530 175.030 176.519 0.069 0.000 1.253 28 W CA -0.925 56.492 57.345 0.121 0.000 1.183 28 W CB 0.890 30.433 29.460 0.139 0.000 1.424 28 W HN 0.387 nan 8.180 nan 0.000 0.566 29 K N 1.887 122.403 120.400 0.194 0.000 2.138 29 K HA 0.264 4.630 4.320 0.076 0.000 0.263 29 K C -0.773 175.945 176.600 0.198 0.000 0.965 29 K CA -0.350 55.975 56.287 0.063 0.000 0.868 29 K CB 1.500 34.025 32.500 0.042 0.000 1.083 29 K HN 0.632 nan 8.250 nan 0.000 0.443 30 E N 2.881 123.149 120.200 0.114 0.000 2.134 30 E HA 0.139 4.535 4.350 0.076 0.000 0.278 30 E C -1.035 175.634 176.600 0.114 0.000 0.959 30 E CA -0.342 56.174 56.400 0.193 0.000 0.783 30 E CB 1.731 31.552 29.700 0.202 0.000 1.095 30 E HN 0.502 nan 8.360 nan 0.000 0.399 31 E N 2.179 122.446 120.200 0.112 0.000 2.073 31 E HA 0.254 4.650 4.350 0.076 0.000 0.269 31 E C -0.884 175.759 176.600 0.072 0.000 0.917 31 E CA -0.494 55.950 56.400 0.073 0.000 0.757 31 E CB 1.305 31.036 29.700 0.052 0.000 1.111 31 E HN 0.143 nan 8.360 nan 0.000 0.410 32 V N 4.255 124.208 119.914 0.066 0.000 2.546 32 V HA 0.209 4.374 4.120 0.076 0.000 0.284 32 V C -0.039 176.087 176.094 0.052 0.000 1.050 32 V CA -0.605 61.730 62.300 0.058 0.000 0.981 32 V CB 1.517 33.377 31.823 0.062 0.000 0.990 32 V HN 0.385 nan 8.190 nan 0.000 0.474 33 V N 4.573 124.509 119.914 0.037 0.000 2.378 33 V HA 0.378 4.543 4.120 0.076 0.000 0.288 33 V C 0.533 176.734 176.094 0.178 0.000 1.016 33 V CA -0.465 61.888 62.300 0.087 0.000 0.840 33 V CB 1.760 33.571 31.823 -0.020 0.000 0.994 33 V HN 1.072 nan 8.190 nan 0.000 0.431 34 T N 1.560 116.215 114.554 0.170 0.000 2.788 34 T HA 0.319 4.714 4.350 0.076 0.000 0.280 34 T C 1.508 176.338 174.700 0.217 0.000 0.984 34 T CA 0.098 62.291 62.100 0.156 0.000 0.972 34 T CB 1.527 70.456 68.868 0.102 0.000 1.039 34 T HN 0.561 nan 8.240 nan 0.000 0.530 35 V N -0.799 119.192 119.914 0.127 0.000 2.343 35 V HA -0.109 4.056 4.120 0.076 0.000 0.247 35 V C 2.400 178.596 176.094 0.170 0.000 1.051 35 V CA 1.718 64.093 62.300 0.125 0.000 1.036 35 V CB -1.433 30.403 31.823 0.022 0.000 0.654 35 V HN 0.945 nan 8.190 nan 0.000 0.451 36 E N 0.777 121.046 120.200 0.115 0.000 2.055 36 E HA -0.276 4.119 4.350 0.076 0.000 0.209 36 E C 2.326 178.998 176.600 0.120 0.000 1.036 36 E CA 2.737 59.194 56.400 0.095 0.000 0.849 36 E CB -0.619 29.124 29.700 0.072 0.000 0.767 36 E HN 0.723 nan 8.360 nan 0.000 0.461 37 T N 0.570 115.216 114.554 0.153 0.000 2.635 37 T HA -0.221 4.175 4.350 0.076 0.000 0.267 37 T C 1.281 176.119 174.700 0.231 0.000 1.040 37 T CA 1.322 63.525 62.100 0.171 0.000 1.156 37 T CB -0.536 68.448 68.868 0.194 0.000 0.863 37 T HN 0.404 nan 8.240 nan 0.000 0.430 38 W N 1.692 123.061 121.300 0.114 0.000 2.338 38 W HA -0.190 4.514 4.660 0.073 0.000 0.304 38 W C 2.213 178.779 176.519 0.079 0.000 1.212 38 W CA 1.314 58.745 57.345 0.143 0.000 1.264 38 W CB -0.246 29.365 29.460 0.251 0.000 1.142 38 W HN 0.404 nan 8.180 nan 0.000 0.512 39 Q N -0.125 119.774 119.800 0.164 0.000 2.297 39 Q HA -0.242 4.143 4.340 0.076 0.000 0.208 39 Q C 2.141 178.120 176.000 -0.035 0.000 0.981 39 Q CA 1.442 57.268 55.803 0.038 0.000 0.876 39 Q CB -0.315 28.461 28.738 0.063 0.000 0.921 39 Q HN 0.360 nan 8.270 nan 0.000 0.446 40 E N -0.587 119.597 120.200 -0.028 0.000 2.047 40 E HA -0.161 4.235 4.350 0.076 0.000 0.191 40 E C 1.183 177.718 176.600 -0.108 0.000 0.987 40 E CA 1.355 57.727 56.400 -0.047 0.000 0.799 40 E CB 0.091 29.781 29.700 -0.016 0.000 0.752 40 E HN 0.444 nan 8.360 nan 0.000 0.449 41 G N 0.283 108.965 108.800 -0.197 0.000 2.218 41 G HA2 -0.324 3.682 3.960 0.076 0.000 0.216 41 G HA3 -0.324 3.682 3.960 0.076 0.000 0.216 41 G C 1.152 175.913 174.900 -0.231 0.000 0.994 41 G CA 1.165 46.099 45.100 -0.278 0.000 0.637 41 G HN 0.470 nan 8.290 nan 0.000 0.505 42 S N -0.137 115.476 115.700 -0.144 0.000 2.371 42 S HA 0.109 4.624 4.470 0.076 0.000 0.224 42 S C 2.310 176.853 174.600 -0.094 0.000 1.029 42 S CA 1.834 59.977 58.200 -0.094 0.000 0.978 42 S CB -0.113 63.060 63.200 -0.045 0.000 0.833 42 S HN 1.012 nan 8.310 nan 0.000 0.466 43 L N 1.950 123.117 121.223 -0.093 0.000 1.961 43 L HA 0.044 4.429 4.340 0.076 0.000 0.210 43 L C 2.596 179.390 176.870 -0.126 0.000 1.072 43 L CA 2.279 57.109 54.840 -0.017 0.000 0.749 43 L CB -1.116 41.033 42.059 0.151 0.000 0.889 43 L HN 0.367 nan 8.230 nan 0.000 0.432 44 K N -0.882 119.190 120.400 -0.547 0.000 2.052 44 K HA -0.292 4.074 4.320 0.076 0.000 0.215 44 K C 1.979 178.439 176.600 -0.232 0.000 1.053 44 K CA 1.955 57.852 56.287 -0.651 0.000 0.934 44 K CB -0.448 31.413 32.500 -1.065 0.000 0.717 44 K HN 0.505 nan 8.250 nan 0.000 0.450 45 A N 0.608 123.301 122.820 -0.212 0.000 1.948 45 A HA -0.209 4.157 4.320 0.076 0.000 0.220 45 A C 2.039 179.573 177.584 -0.084 0.000 1.177 45 A CA 2.496 54.458 52.037 -0.124 0.000 0.636 45 A CB -0.717 18.219 19.000 -0.106 0.000 0.815 45 A HN 0.590 nan 8.150 nan 0.000 0.449 46 S N -2.187 113.479 115.700 -0.057 0.000 2.558 46 S HA 0.082 4.597 4.470 0.076 0.000 0.217 46 S C 0.540 175.134 174.600 -0.009 0.000 0.975 46 S CA 0.164 58.354 58.200 -0.017 0.000 0.912 46 S CB -0.994 62.221 63.200 0.025 0.000 0.776 46 S HN 0.440 nan 8.310 nan 0.000 0.526 47 C N 2.518 121.807 119.300 -0.018 0.000 2.435 47 C HA 0.446 4.951 4.460 0.076 0.000 0.375 47 C C 1.803 176.531 174.990 -0.436 0.000 1.281 47 C CA -0.866 58.073 59.018 -0.131 0.000 1.963 47 C CB 0.332 28.172 27.740 0.167 0.000 2.490 47 C HN 0.635 nan 8.230 nan 0.000 0.557 48 L N 3.468 124.089 121.223 -1.004 0.000 2.021 48 L HA -0.186 4.200 4.340 0.076 0.000 0.215 48 L C 1.261 177.716 176.870 -0.692 0.000 1.074 48 L CA 2.399 56.717 54.840 -0.869 0.000 0.760 48 L CB -0.603 40.770 42.059 -1.143 0.000 0.889 48 L HN 0.789 nan 8.230 nan 0.000 0.433 49 Y N -0.227 119.894 120.300 -0.297 0.000 2.607 49 Y HA 0.485 5.079 4.550 0.074 0.000 0.266 49 Y C 1.605 177.502 175.900 -0.005 0.000 1.178 49 Y CA -0.210 57.835 58.100 -0.093 0.000 1.226 49 Y CB -0.120 38.323 38.460 -0.029 0.000 1.144 49 Y HN 0.273 nan 8.280 nan 0.000 0.528 50 G N 0.552 109.401 108.800 0.082 0.000 2.198 50 G HA2 -0.252 3.753 3.960 0.076 0.000 0.260 50 G HA3 -0.252 3.753 3.960 0.076 0.000 0.260 50 G C -0.011 175.135 174.900 0.410 0.000 1.025 50 G CA 0.278 45.480 45.100 0.169 0.000 0.769 50 G HN 0.417 nan 8.290 nan 0.000 0.507 51 Q N -1.628 118.421 119.800 0.415 0.000 2.553 51 Q HA 0.750 5.136 4.340 0.076 0.000 0.293 51 Q C -0.269 175.938 176.000 0.346 0.000 1.038 51 Q CA -1.018 55.049 55.803 0.440 0.000 0.777 51 Q CB 1.819 30.740 28.738 0.306 0.000 1.487 51 Q HN 0.223 nan 8.270 nan 0.000 0.426 52 L N 1.553 122.849 121.223 0.122 0.000 2.322 52 L HA 0.623 5.009 4.340 0.076 0.000 0.269 52 L C -2.135 174.842 176.870 0.179 0.000 1.012 52 L CA -2.012 52.857 54.840 0.049 0.000 0.815 52 L CB 1.313 43.123 42.059 -0.416 0.000 1.295 52 L HN 0.435 nan 8.230 nan 0.000 0.438 53 P HA 0.145 nan 4.420 nan 0.000 0.274 53 P C -1.469 175.862 177.300 0.051 0.000 1.237 53 P CA -0.502 62.598 63.100 0.000 0.000 0.793 53 P CB 1.172 32.715 31.700 -0.262 0.000 0.977 54 K N 1.810 122.207 120.400 -0.004 0.000 2.323 54 K HA 0.449 4.815 4.320 0.076 0.000 0.259 54 K C -1.804 174.739 176.600 -0.094 0.000 0.947 54 K CA -0.644 55.534 56.287 -0.182 0.000 0.819 54 K CB 0.764 33.204 32.500 -0.100 0.000 1.109 54 K HN 0.344 nan 8.250 nan 0.000 0.429 55 F N 3.136 122.890 119.950 -0.327 0.000 2.520 55 F HA 0.343 4.903 4.527 0.056 0.000 0.322 55 F C -1.118 174.575 175.800 -0.179 0.000 1.103 55 F CA -0.401 57.475 58.000 -0.206 0.000 0.926 55 F CB 1.945 40.825 39.000 -0.200 0.000 1.154 55 F HN 0.478 nan 8.300 nan 0.000 0.453 56 Q N 4.114 123.513 119.800 -0.667 0.000 2.330 56 Q HA 0.286 4.671 4.340 0.076 0.000 0.269 56 Q C -1.815 173.873 176.000 -0.519 0.000 1.022 56 Q CA -1.013 54.531 55.803 -0.431 0.000 0.796 56 Q CB 2.560 31.141 28.738 -0.262 0.000 1.271 56 Q HN 0.475 nan 8.270 nan 0.000 0.450 57 D N 2.045 122.318 120.400 -0.212 0.000 2.472 57 D HA 0.354 5.039 4.640 0.076 0.000 0.234 57 D C 0.792 177.040 176.300 -0.088 0.000 1.088 57 D CA 0.634 54.607 54.000 -0.046 0.000 0.882 57 D CB 0.603 41.584 40.800 0.301 0.000 1.037 57 D HN 0.775 nan 8.370 nan 0.000 0.520 58 G N 4.884 113.596 108.800 -0.147 0.000 2.622 58 G HA2 -0.364 3.641 3.960 0.076 0.000 0.307 58 G HA3 -0.364 3.641 3.960 0.076 0.000 0.307 58 G C 0.719 175.569 174.900 -0.083 0.000 1.226 58 G CA 0.700 45.736 45.100 -0.106 0.000 0.997 58 G HN 0.613 nan 8.290 nan 0.000 0.551 59 D N 0.365 120.732 120.400 -0.055 0.000 2.340 59 D HA 0.285 4.970 4.640 0.076 0.000 0.220 59 D C 1.058 177.333 176.300 -0.042 0.000 1.039 59 D CA 0.125 54.098 54.000 -0.044 0.000 0.866 59 D CB 0.045 40.828 40.800 -0.029 0.000 0.913 59 D HN 0.517 nan 8.370 nan 0.000 0.523 60 L N 1.305 122.499 121.223 -0.048 0.000 2.281 60 L HA 0.346 4.731 4.340 0.076 0.000 0.285 60 L C -0.601 176.220 176.870 -0.082 0.000 1.074 60 L CA 0.180 54.989 54.840 -0.053 0.000 0.817 60 L CB 1.246 43.272 42.059 -0.055 0.000 1.168 60 L HN -0.193 nan 8.230 nan 0.000 0.434 61 T N 6.681 121.193 114.554 -0.071 0.000 2.771 61 T HA 0.574 4.969 4.350 0.076 0.000 0.281 61 T C -0.235 174.389 174.700 -0.126 0.000 0.982 61 T CA -0.315 61.714 62.100 -0.119 0.000 0.978 61 T CB 0.635 69.448 68.868 -0.092 0.000 0.930 61 T HN 0.410 nan 8.240 nan 0.000 0.447 62 L N 3.152 124.263 121.223 -0.186 0.000 2.342 62 L HA 0.660 5.045 4.340 0.076 0.000 0.271 62 L C -1.003 175.660 176.870 -0.346 0.000 1.008 62 L CA -1.154 53.608 54.840 -0.131 0.000 0.818 62 L CB 1.478 43.505 42.059 -0.053 0.000 1.296 62 L HN 0.606 nan 8.230 nan 0.000 0.427 63 Y N -0.043 120.305 120.300 0.080 0.000 2.630 63 Y HA 0.504 5.102 4.550 0.080 0.000 0.337 63 Y C -0.571 175.391 175.900 0.102 0.000 1.051 63 Y CA -0.803 57.367 58.100 0.117 0.000 1.121 63 Y CB 1.354 39.922 38.460 0.180 0.000 1.299 63 Y HN 0.430 nan 8.280 nan 0.000 0.498 64 Q N 0.083 120.032 119.800 0.248 0.000 2.476 64 Q HA -0.137 4.249 4.340 0.076 0.000 0.256 64 Q C 0.906 176.901 176.000 -0.009 0.000 1.269 64 Q CA 0.569 56.437 55.803 0.108 0.000 0.627 64 Q CB -1.049 27.752 28.738 0.105 0.000 0.751 64 Q HN 1.009 nan 8.270 nan 0.000 0.317 65 S N 1.090 116.761 115.700 -0.048 0.000 2.374 65 S HA -0.211 4.305 4.470 0.076 0.000 0.227 65 S C 1.175 175.684 174.600 -0.152 0.000 1.037 65 S CA 1.565 59.686 58.200 -0.132 0.000 1.024 65 S CB 0.019 63.148 63.200 -0.119 0.000 0.861 65 S HN 0.634 nan 8.310 nan 0.000 0.456 66 N N 0.958 119.602 118.700 -0.093 0.000 2.396 66 N HA 0.003 4.789 4.740 0.076 0.000 0.180 66 N C 1.617 177.031 175.510 -0.159 0.000 1.028 66 N CA 1.361 54.349 53.050 -0.104 0.000 0.893 66 N CB -0.679 37.791 38.487 -0.028 0.000 0.967 66 N HN 0.501 nan 8.380 nan 0.000 0.440 67 T N 1.504 115.992 114.554 -0.111 0.000 2.777 67 T HA 0.046 4.441 4.350 0.076 0.000 0.266 67 T C 2.090 176.686 174.700 -0.173 0.000 1.040 67 T CA 0.569 62.610 62.100 -0.098 0.000 1.141 67 T CB 0.027 68.886 68.868 -0.016 0.000 0.868 67 T HN 0.125 nan 8.240 nan 0.000 0.444 68 I N 0.669 121.085 120.570 -0.256 0.000 2.252 68 I HA -0.104 4.112 4.170 0.076 0.000 0.245 68 I C 2.176 178.015 176.117 -0.463 0.000 1.102 68 I CA 1.023 62.055 61.300 -0.447 0.000 1.385 68 I CB -0.351 37.231 38.000 -0.697 0.000 1.064 68 I HN 0.183 nan 8.210 nan 0.000 0.414 69 L N 0.009 120.974 121.223 -0.430 0.000 2.042 69 L HA -0.225 4.160 4.340 0.076 0.000 0.210 69 L C 2.755 179.182 176.870 -0.740 0.000 1.076 69 L CA 1.532 56.087 54.840 -0.475 0.000 0.749 69 L CB -0.488 41.379 42.059 -0.321 0.000 0.893 69 L HN 0.146 nan 8.230 nan 0.000 0.432 70 R N -1.431 118.577 120.500 -0.819 0.000 2.092 70 R HA -0.186 4.200 4.340 0.076 0.000 0.231 70 R C 2.307 178.427 176.300 -0.299 0.000 1.119 70 R CA 1.304 56.897 56.100 -0.844 0.000 0.970 70 R CB -0.350 29.674 30.300 -0.460 0.000 0.864 70 R HN 0.393 nan 8.270 nan 0.000 0.440 71 H N 0.745 119.648 119.070 -0.279 0.000 2.321 71 H HA -0.057 4.506 4.556 0.011 0.000 0.300 71 H C 1.833 177.078 175.328 -0.138 0.000 1.087 71 H CA 1.749 57.710 56.048 -0.144 0.000 1.319 71 H CB -0.158 29.535 29.762 -0.116 0.000 1.379 71 H HN 0.051 nan 8.280 nan 0.000 0.501 72 L N -0.466 120.576 121.223 -0.301 0.000 2.093 72 L HA -0.056 4.330 4.340 0.076 0.000 0.208 72 L C 2.875 179.610 176.870 -0.225 0.000 1.085 72 L CA 1.016 55.660 54.840 -0.326 0.000 0.755 72 L CB -0.822 41.003 42.059 -0.391 0.000 0.904 72 L HN 0.519 nan 8.230 nan 0.000 0.435 73 G N -0.316 108.353 108.800 -0.219 0.000 2.440 73 G HA2 -0.278 3.727 3.960 0.076 0.000 0.218 73 G HA3 -0.278 3.727 3.960 0.076 0.000 0.218 73 G C 1.788 176.752 174.900 0.107 0.000 1.154 73 G CA 0.600 45.687 45.100 -0.021 0.000 0.767 73 G HN 0.232 nan 8.290 nan 0.000 0.552 74 R N -0.054 120.494 120.500 0.080 0.000 2.066 74 R HA -0.080 4.306 4.340 0.076 0.000 0.232 74 R C 3.071 179.356 176.300 -0.025 0.000 1.131 74 R CA 1.953 58.103 56.100 0.085 0.000 0.955 74 R CB -0.395 29.917 30.300 0.019 0.000 0.851 74 R HN 0.530 nan 8.270 nan 0.000 0.432 75 T N -1.416 113.053 114.554 -0.140 0.000 2.904 75 T HA -0.012 4.383 4.350 0.076 0.000 0.267 75 T C 1.618 176.292 174.700 -0.042 0.000 1.059 75 T CA 0.742 62.773 62.100 -0.115 0.000 1.137 75 T CB -0.026 68.723 68.868 -0.199 0.000 0.879 75 T HN 0.158 nan 8.240 nan 0.000 0.467 76 L N 0.947 122.145 121.223 -0.041 0.000 2.653 76 L HA 0.444 4.830 4.340 0.076 0.000 0.231 76 L C 1.507 178.382 176.870 0.008 0.000 1.153 76 L CA -0.034 54.798 54.840 -0.012 0.000 0.933 76 L CB -0.442 41.595 42.059 -0.036 0.000 1.175 76 L HN 0.525 nan 8.230 nan 0.000 0.473 77 G N 1.583 110.399 108.800 0.026 0.000 2.314 77 G HA2 -0.273 3.733 3.960 0.076 0.000 0.292 77 G HA3 -0.273 3.733 3.960 0.076 0.000 0.292 77 G C 0.100 175.036 174.900 0.059 0.000 1.059 77 G CA 0.084 45.212 45.100 0.047 0.000 0.982 77 G HN 0.392 nan 8.290 nan 0.000 0.505 78 L N -0.959 120.323 121.223 0.097 0.000 3.030 78 L HA 0.443 4.829 4.340 0.076 0.000 0.252 78 L C 0.260 177.237 176.870 0.178 0.000 1.316 78 L CA -0.718 54.175 54.840 0.089 0.000 0.975 78 L CB 0.316 42.429 42.059 0.090 0.000 1.357 78 L HN 0.180 nan 8.230 nan 0.000 0.534 79 Y N 1.080 121.431 120.300 0.085 0.000 2.750 79 Y HA 0.529 5.121 4.550 0.070 0.000 0.247 79 Y C 0.762 176.691 175.900 0.047 0.000 1.098 79 Y CA -0.489 57.690 58.100 0.133 0.000 1.120 79 Y CB 0.823 39.383 38.460 0.166 0.000 1.210 79 Y HN 0.364 nan 8.280 nan 0.000 0.601 80 G N 1.420 110.328 108.800 0.180 0.000 2.707 80 G HA2 -0.251 3.754 3.960 0.076 0.000 0.686 80 G HA3 -0.251 3.754 3.960 0.076 0.000 0.686 80 G C 0.664 175.607 174.900 0.071 0.000 1.315 80 G CA -0.166 44.998 45.100 0.105 0.000 0.832 80 G HN 0.410 nan 8.290 nan 0.000 0.573 81 K N -0.431 119.996 120.400 0.045 0.000 2.211 81 K HA 0.200 4.566 4.320 0.076 0.000 0.201 81 K C 0.641 177.255 176.600 0.023 0.000 1.052 81 K CA 1.744 58.049 56.287 0.031 0.000 0.973 81 K CB 0.143 32.659 32.500 0.027 0.000 0.766 81 K HN 0.824 nan 8.250 nan 0.000 0.466 82 D N -1.082 119.332 120.400 0.024 0.000 2.798 82 D HA 0.045 4.730 4.640 0.076 0.000 0.308 82 D C 0.490 176.795 176.300 0.007 0.000 1.187 82 D CA -0.785 53.222 54.000 0.011 0.000 1.033 82 D CB 0.693 41.499 40.800 0.010 0.000 1.445 82 D HN -0.100 nan 8.370 nan 0.000 0.550 83 Q N -0.969 118.829 119.800 -0.004 0.000 2.172 83 Q HA -0.143 4.242 4.340 0.076 0.000 0.200 83 Q C 1.803 177.809 176.000 0.010 0.000 0.964 83 Q CA 1.237 57.033 55.803 -0.012 0.000 0.855 83 Q CB 0.017 28.744 28.738 -0.018 0.000 0.918 83 Q HN 0.540 nan 8.270 nan 0.000 0.444 84 Q N 0.943 120.751 119.800 0.014 0.000 2.030 84 Q HA -0.211 4.174 4.340 0.076 0.000 0.204 84 Q C 1.746 177.766 176.000 0.033 0.000 0.986 84 Q CA 1.473 57.288 55.803 0.020 0.000 0.843 84 Q CB 0.165 28.912 28.738 0.014 0.000 0.904 84 Q HN 0.337 nan 8.270 nan 0.000 0.420 85 E N -0.282 119.940 120.200 0.037 0.000 2.118 85 E HA -0.231 4.164 4.350 0.076 0.000 0.195 85 E C 1.917 178.572 176.600 0.092 0.000 0.992 85 E CA 0.846 57.275 56.400 0.049 0.000 0.804 85 E CB -0.185 29.543 29.700 0.046 0.000 0.741 85 E HN 0.474 nan 8.360 nan 0.000 0.458 86 A N 1.523 124.414 122.820 0.119 0.000 1.940 86 A HA -0.173 4.193 4.320 0.076 0.000 0.219 86 A C 2.372 180.110 177.584 0.257 0.000 1.176 86 A CA 1.877 54.057 52.037 0.238 0.000 0.631 86 A CB -0.510 18.500 19.000 0.016 0.000 0.814 86 A HN 0.305 nan 8.150 nan 0.000 0.446 87 A N -0.402 122.495 122.820 0.129 0.000 1.897 87 A HA 0.095 4.461 4.320 0.076 0.000 0.215 87 A C 2.116 179.749 177.584 0.081 0.000 1.181 87 A CA 1.254 53.355 52.037 0.108 0.000 0.620 87 A CB -0.539 18.498 19.000 0.061 0.000 0.821 87 A HN 0.461 nan 8.150 nan 0.000 0.443 88 L N -0.474 120.780 121.223 0.052 0.000 2.083 88 L HA -0.150 4.236 4.340 0.076 0.000 0.209 88 L C 2.450 179.315 176.870 -0.008 0.000 1.083 88 L CA 0.851 55.702 54.840 0.018 0.000 0.752 88 L CB -0.696 41.367 42.059 0.007 0.000 0.899 88 L HN 0.209 nan 8.230 nan 0.000 0.433 89 V N -0.117 119.788 119.914 -0.016 0.000 2.287 89 V HA -0.314 3.851 4.120 0.076 0.000 0.248 89 V C 2.192 178.189 176.094 -0.163 0.000 1.053 89 V CA 1.994 64.195 62.300 -0.165 0.000 1.027 89 V CB -0.485 31.206 31.823 -0.221 0.000 0.646 89 V HN 0.454 nan 8.190 nan 0.000 0.447 90 D N -0.790 119.640 120.400 0.051 0.000 2.144 90 D HA -0.193 4.492 4.640 0.076 0.000 0.199 90 D C 2.054 178.394 176.300 0.067 0.000 0.984 90 D CA 1.495 55.572 54.000 0.128 0.000 0.834 90 D CB -0.155 40.773 40.800 0.213 0.000 0.955 90 D HN 0.409 nan 8.370 nan 0.000 0.465 91 M N 0.357 119.982 119.600 0.042 0.000 2.175 91 M HA -0.146 4.380 4.480 0.076 0.000 0.264 91 M C 1.917 178.237 176.300 0.034 0.000 1.063 91 M CA 0.994 56.312 55.300 0.030 0.000 1.119 91 M CB 0.185 32.793 32.600 0.013 0.000 1.377 91 M HN -0.161 nan 8.290 nan 0.000 0.415 92 V N 0.945 120.870 119.914 0.019 0.000 2.295 92 V HA -0.285 3.880 4.120 0.076 0.000 0.246 92 V C 1.989 178.131 176.094 0.080 0.000 1.049 92 V CA 2.289 64.636 62.300 0.078 0.000 1.024 92 V CB -1.231 30.588 31.823 -0.006 0.000 0.648 92 V HN 0.566 nan 8.190 nan 0.000 0.447 93 N N 0.283 118.975 118.700 -0.014 0.000 2.166 93 N HA -0.173 4.612 4.740 0.076 0.000 0.186 93 N C 1.443 177.005 175.510 0.086 0.000 1.019 93 N CA 1.426 54.492 53.050 0.027 0.000 0.856 93 N CB -0.208 38.340 38.487 0.102 0.000 0.993 93 N HN 0.449 nan 8.380 nan 0.000 0.426 94 D N -0.890 119.564 120.400 0.090 0.000 2.149 94 D HA -0.079 4.606 4.640 0.076 0.000 0.198 94 D C 1.840 178.200 176.300 0.100 0.000 0.990 94 D CA 1.315 55.366 54.000 0.086 0.000 0.839 94 D CB -0.816 40.026 40.800 0.068 0.000 0.948 94 D HN 0.440 nan 8.370 nan 0.000 0.460 95 G N 0.428 109.309 108.800 0.136 0.000 2.408 95 G HA2 -0.167 3.838 3.960 0.076 0.000 0.217 95 G HA3 -0.167 3.838 3.960 0.076 0.000 0.217 95 G C 1.851 176.946 174.900 0.325 0.000 1.150 95 G CA 0.527 45.748 45.100 0.201 0.000 0.776 95 G HN 0.227 nan 8.290 nan 0.000 0.542 96 V N 0.891 120.951 119.914 0.242 0.000 2.295 96 V HA -0.168 3.997 4.120 0.076 0.000 0.246 96 V C 2.682 178.822 176.094 0.076 0.000 1.049 96 V CA 2.380 64.710 62.300 0.048 0.000 1.024 96 V CB -0.286 31.481 31.823 -0.094 0.000 0.648 96 V HN 0.516 nan 8.190 nan 0.000 0.447 97 E N 0.604 120.855 120.200 0.085 0.000 2.085 97 E HA -0.256 4.139 4.350 0.076 0.000 0.194 97 E C 1.769 178.433 176.600 0.107 0.000 0.994 97 E CA 1.894 58.346 56.400 0.088 0.000 0.801 97 E CB -0.411 29.334 29.700 0.075 0.000 0.743 97 E HN 0.581 nan 8.360 nan 0.000 0.453 98 D N -0.387 120.078 120.400 0.108 0.000 2.133 98 D HA -0.166 4.520 4.640 0.076 0.000 0.195 98 D C 1.811 178.191 176.300 0.132 0.000 0.997 98 D CA 1.129 55.191 54.000 0.104 0.000 0.840 98 D CB -0.311 40.538 40.800 0.081 0.000 0.947 98 D HN 0.237 nan 8.370 nan 0.000 0.452 99 L N 0.527 121.841 121.223 0.152 0.000 2.072 99 L HA 0.017 4.402 4.340 0.076 0.000 0.205 99 L C 1.247 178.279 176.870 0.269 0.000 1.079 99 L CA 1.068 56.019 54.840 0.185 0.000 0.752 99 L CB -0.355 41.789 42.059 0.141 0.000 0.906 99 L HN -0.139 nan 8.230 nan 0.000 0.436 103 Y N 4.218 124.690 120.300 0.286 0.000 2.114 103 Y HA -0.221 4.374 4.550 0.076 0.000 0.284 103 Y C 2.255 178.150 175.900 -0.009 0.000 1.143 103 Y CA 2.230 60.364 58.100 0.056 0.000 1.135 103 Y CB -0.134 38.400 38.460 0.124 0.000 0.980 103 Y HN -0.074 nan 8.280 nan 0.000 0.499 104 V N -1.722 118.292 119.914 0.166 0.000 2.720 104 V HA -0.171 3.995 4.120 0.076 0.000 0.256 104 V C 2.253 178.420 176.094 0.121 0.000 1.082 104 V CA 2.110 64.490 62.300 0.132 0.000 1.101 104 V CB -1.176 30.842 31.823 0.325 0.000 0.693 104 V HN 0.487 nan 8.190 nan 0.000 0.479 105 S N 0.384 116.139 115.700 0.091 0.000 2.371 105 S HA -0.124 4.391 4.470 0.076 0.000 0.224 105 S C 1.842 176.444 174.600 0.004 0.000 1.029 105 S CA 1.726 59.974 58.200 0.081 0.000 0.978 105 S CB -0.414 62.846 63.200 0.101 0.000 0.833 105 S HN 0.688 nan 8.310 nan 0.000 0.466 106 L N 1.649 122.809 121.223 -0.105 0.000 1.994 106 L HA 0.023 4.409 4.340 0.076 0.000 0.208 106 L C 2.075 178.828 176.870 -0.195 0.000 1.071 106 L CA 1.706 56.424 54.840 -0.203 0.000 0.745 106 L CB -0.725 41.050 42.059 -0.473 0.000 0.892 106 L HN 0.260 nan 8.230 nan 0.000 0.431 107 I N -0.627 119.717 120.570 -0.378 0.000 2.118 107 I HA -0.320 3.896 4.170 0.076 0.000 0.241 107 I C 2.381 178.246 176.117 -0.420 0.000 1.070 107 I CA 1.857 62.882 61.300 -0.458 0.000 1.327 107 I CB -1.328 36.137 38.000 -0.892 0.000 1.034 107 I HN 0.332 nan 8.210 nan 0.000 0.405 108 Y N 0.038 120.273 120.300 -0.108 0.000 2.510 108 Y HA -0.012 4.583 4.550 0.076 0.000 0.273 108 Y C 2.233 178.109 175.900 -0.040 0.000 1.119 108 Y CA 1.018 59.074 58.100 -0.073 0.000 1.286 108 Y CB -0.163 38.260 38.460 -0.063 0.000 1.061 108 Y HN 0.302 nan 8.280 nan 0.000 0.542 109 T N -4.976 109.633 114.554 0.092 0.000 3.041 109 T HA 0.220 4.616 4.350 0.076 0.000 0.276 109 T C 0.502 175.229 174.700 0.044 0.000 0.948 109 T CA 0.120 62.262 62.100 0.070 0.000 0.885 109 T CB -0.048 68.861 68.868 0.068 0.000 1.175 109 T HN 0.039 nan 8.240 nan 0.000 0.529 110 N N -0.020 118.699 118.700 0.031 0.000 2.498 110 N HA 0.243 5.029 4.740 0.076 0.000 0.272 110 N C -0.162 175.353 175.510 0.008 0.000 1.534 110 N CA -0.483 52.580 53.050 0.022 0.000 0.873 110 N CB -0.069 38.427 38.487 0.015 0.000 1.415 110 N HN 0.265 nan 8.380 nan 0.000 0.496 111 Y N 1.261 121.500 120.300 -0.102 0.000 2.070 111 Y HA -0.239 4.356 4.550 0.075 0.000 0.280 111 Y C 2.329 178.183 175.900 -0.078 0.000 1.148 111 Y CA 2.747 60.768 58.100 -0.130 0.000 1.125 111 Y CB 0.111 38.473 38.460 -0.163 0.000 0.975 111 Y HN 0.349 nan 8.280 nan 0.000 0.492 112 E N 0.448 120.733 120.200 0.141 0.000 2.023 112 E HA -0.236 4.159 4.350 0.076 0.000 0.196 112 E C 2.100 178.692 176.600 -0.012 0.000 1.003 112 E CA 2.036 58.480 56.400 0.073 0.000 0.809 112 E CB -0.798 28.950 29.700 0.081 0.000 0.755 112 E HN 0.428 nan 8.360 nan 0.000 0.449 113 A N -0.165 122.653 122.820 -0.003 0.000 1.968 113 A HA 0.110 4.475 4.320 0.076 0.000 0.217 113 A C 2.369 179.938 177.584 -0.024 0.000 1.169 113 A CA 1.443 53.475 52.037 -0.008 0.000 0.638 113 A CB -0.861 18.143 19.000 0.006 0.000 0.812 113 A HN 0.435 nan 8.150 nan 0.000 0.446 114 G N -1.340 107.431 108.800 -0.049 0.000 2.887 114 G HA2 0.005 4.010 3.960 0.076 0.000 0.211 114 G HA3 0.005 4.010 3.960 0.076 0.000 0.211 114 G C 1.483 176.349 174.900 -0.056 0.000 1.152 114 G CA 0.478 45.559 45.100 -0.033 0.000 0.769 114 G HN 0.349 nan 8.290 nan 0.000 0.541 115 K N 0.886 121.177 120.400 -0.182 0.000 2.063 115 K HA -0.111 4.254 4.320 0.076 0.000 0.208 115 K C 1.812 178.378 176.600 -0.058 0.000 1.048 115 K CA 1.424 57.568 56.287 -0.237 0.000 0.928 115 K CB -0.082 32.128 32.500 -0.484 0.000 0.713 115 K HN 0.143 nan 8.250 nan 0.000 0.442 116 D N 1.064 121.440 120.400 -0.039 0.000 2.097 116 D HA -0.154 4.532 4.640 0.076 0.000 0.195 116 D C 1.549 177.868 176.300 0.033 0.000 0.989 116 D CA 1.133 55.135 54.000 0.003 0.000 0.827 116 D CB -0.265 40.534 40.800 -0.001 0.000 0.966 116 D HN 0.206 nan 8.370 nan 0.000 0.456 117 D N -0.474 119.948 120.400 0.036 0.000 2.178 117 D HA -0.153 4.532 4.640 0.076 0.000 0.201 117 D C 1.908 178.249 176.300 0.068 0.000 0.980 117 D CA 0.505 54.531 54.000 0.043 0.000 0.842 117 D CB -0.400 40.423 40.800 0.038 0.000 0.948 117 D HN 0.306 nan 8.370 nan 0.000 0.472 118 Y N 1.227 121.519 120.300 -0.014 0.000 2.200 118 Y HA -0.196 4.399 4.550 0.075 0.000 0.290 118 Y C 2.203 178.128 175.900 0.042 0.000 1.137 118 Y CA 1.091 59.200 58.100 0.015 0.000 1.163 118 Y CB -0.048 38.410 38.460 -0.005 0.000 0.988 118 Y HN -0.205 nan 8.280 nan 0.000 0.518 119 V N 0.115 120.151 119.914 0.203 0.000 2.548 119 V HA -0.228 3.937 4.120 0.076 0.000 0.249 119 V C 2.197 178.331 176.094 0.067 0.000 1.055 119 V CA 2.001 64.395 62.300 0.156 0.000 1.065 119 V CB -0.539 31.361 31.823 0.128 0.000 0.681 119 V HN 0.237 nan 8.190 nan 0.000 0.462 120 K N 0.916 121.338 120.400 0.037 0.000 2.097 120 K HA -0.057 4.308 4.320 0.076 0.000 0.205 120 K C 1.987 178.581 176.600 -0.010 0.000 1.050 120 K CA 1.485 57.781 56.287 0.015 0.000 0.938 120 K CB -0.317 32.190 32.500 0.011 0.000 0.718 120 K HN 0.426 nan 8.250 nan 0.000 0.442 121 A N 0.280 123.066 122.820 -0.056 0.000 2.169 121 A HA 0.031 4.397 4.320 0.076 0.000 0.212 121 A C 1.754 179.267 177.584 -0.120 0.000 1.153 121 A CA 0.310 52.292 52.037 -0.092 0.000 0.756 121 A CB -0.342 18.579 19.000 -0.131 0.000 0.813 121 A HN 0.319 nan 8.150 nan 0.000 0.471 122 L N 0.867 122.020 121.223 -0.117 0.000 2.012 122 L HA -0.054 4.331 4.340 0.076 0.000 0.210 122 L C -0.800 176.062 176.870 -0.014 0.000 1.073 122 L CA 2.403 57.184 54.840 -0.099 0.000 0.748 122 L CB -1.378 40.696 42.059 0.025 0.000 0.891 122 L HN 0.143 nan 8.230 nan 0.000 0.431 123 P HA -0.124 nan 4.420 nan 0.000 0.216 123 P C 1.625 179.028 177.300 0.171 0.000 1.153 123 P CA 1.861 65.131 63.100 0.284 0.000 0.858 123 P CB -0.414 31.441 31.700 0.258 0.000 0.789 124 G N -0.421 108.411 108.800 0.054 0.000 2.432 124 G HA2 -0.233 3.772 3.960 0.076 0.000 0.219 124 G HA3 -0.233 3.772 3.960 0.076 0.000 0.219 124 G C 1.520 176.376 174.900 -0.075 0.000 1.135 124 G CA 0.523 45.622 45.100 -0.003 0.000 0.767 124 G HN 0.228 nan 8.290 nan 0.000 0.550 125 Q N -0.145 119.593 119.800 -0.102 0.000 2.245 125 Q HA 0.185 4.571 4.340 0.076 0.000 0.201 125 Q C 2.591 178.504 176.000 -0.144 0.000 0.955 125 Q CA 0.439 56.165 55.803 -0.127 0.000 0.870 125 Q CB -0.109 28.547 28.738 -0.136 0.000 0.945 125 Q HN 0.481 nan 8.270 nan 0.000 0.461 126 L N 0.071 121.163 121.223 -0.218 0.000 2.307 126 L HA -0.018 4.368 4.340 0.076 0.000 0.211 126 L C 2.290 178.867 176.870 -0.488 0.000 1.099 126 L CA 0.403 55.032 54.840 -0.351 0.000 0.816 126 L CB -0.154 41.477 42.059 -0.713 0.000 0.952 126 L HN 0.109 nan 8.230 nan 0.000 0.455 127 K N 0.582 120.749 120.400 -0.389 0.000 2.063 127 K HA -0.179 4.187 4.320 0.076 0.000 0.208 127 K C -0.317 176.146 176.600 -0.229 0.000 1.048 127 K CA 1.530 57.701 56.287 -0.193 0.000 0.928 127 K CB -1.155 31.363 32.500 0.029 0.000 0.713 127 K HN 0.246 nan 8.250 nan 0.000 0.442 128 P HA -0.147 nan 4.420 nan 0.000 0.217 128 P C 1.027 178.041 177.300 -0.477 0.000 1.148 128 P CA 1.303 64.130 63.100 -0.454 0.000 0.828 128 P CB -0.066 31.239 31.700 -0.658 0.000 0.783 129 F N -0.449 119.376 119.950 -0.209 0.000 2.234 129 F HA -0.046 4.527 4.527 0.076 0.000 0.296 129 F C 2.472 178.136 175.800 -0.226 0.000 1.089 129 F CA 0.913 58.773 58.000 -0.233 0.000 1.343 129 F CB -1.264 37.571 39.000 -0.276 0.000 1.040 129 F HN -0.075 nan 8.300 nan 0.000 0.498 130 E N 0.533 120.693 120.200 -0.067 0.000 2.058 130 E HA -0.183 4.213 4.350 0.076 0.000 0.194 130 E C 2.075 178.664 176.600 -0.019 0.000 0.997 130 E CA 2.290 58.680 56.400 -0.017 0.000 0.801 130 E CB -0.574 29.200 29.700 0.124 0.000 0.746 130 E HN 0.230 nan 8.360 nan 0.000 0.450 131 T N 0.896 115.424 114.554 -0.043 0.000 2.699 131 T HA -0.164 4.232 4.350 0.076 0.000 0.268 131 T C 1.818 176.482 174.700 -0.060 0.000 1.036 131 T CA 1.491 63.560 62.100 -0.050 0.000 1.147 131 T CB -0.319 68.502 68.868 -0.077 0.000 0.862 131 T HN 0.132 nan 8.240 nan 0.000 0.446 132 L N 0.187 121.362 121.223 -0.080 0.000 2.046 132 L HA -0.059 4.327 4.340 0.076 0.000 0.208 132 L C 2.520 179.353 176.870 -0.062 0.000 1.077 132 L CA 1.162 55.962 54.840 -0.066 0.000 0.747 132 L CB -0.520 41.509 42.059 -0.051 0.000 0.896 132 L HN 0.263 nan 8.230 nan 0.000 0.432 133 L N -0.515 120.658 121.223 -0.083 0.000 2.083 133 L HA -0.195 4.191 4.340 0.076 0.000 0.209 133 L C 2.832 179.674 176.870 -0.046 0.000 1.083 133 L CA 1.527 56.314 54.840 -0.088 0.000 0.752 133 L CB -0.521 41.458 42.059 -0.132 0.000 0.899 133 L HN 0.405 nan 8.230 nan 0.000 0.433 134 S N -0.906 114.775 115.700 -0.032 0.000 2.469 134 S HA -0.209 4.307 4.470 0.076 0.000 0.238 134 S C 1.649 176.238 174.600 -0.020 0.000 0.998 134 S CA 0.853 59.042 58.200 -0.018 0.000 0.957 134 S CB -0.211 62.985 63.200 -0.008 0.000 0.764 134 S HN 0.531 nan 8.310 nan 0.000 0.514 135 Q N 0.575 120.360 119.800 -0.025 0.000 2.360 135 Q HA 0.281 4.667 4.340 0.076 0.000 0.202 135 Q C -0.175 175.815 176.000 -0.017 0.000 0.915 135 Q CA -0.001 55.789 55.803 -0.021 0.000 0.943 135 Q CB 0.078 28.800 28.738 -0.026 0.000 1.064 135 Q HN 0.628 nan 8.270 nan 0.000 0.511 136 N N 0.219 118.908 118.700 -0.018 0.000 2.577 136 N HA 0.085 4.871 4.740 0.076 0.000 0.275 136 N C -1.212 174.291 175.510 -0.012 0.000 1.091 136 N CA -0.197 52.847 53.050 -0.009 0.000 0.843 136 N CB 0.717 39.202 38.487 -0.003 0.000 1.295 136 N HN -0.144 nan 8.380 nan 0.000 0.530 137 Q N 2.475 122.268 119.800 -0.011 0.000 2.457 137 Q HA -0.152 4.234 4.340 0.076 0.000 0.283 137 Q C 0.811 176.798 176.000 -0.022 0.000 1.234 137 Q CA 1.368 57.161 55.803 -0.017 0.000 0.877 137 Q CB -1.639 27.085 28.738 -0.023 0.000 1.250 137 Q HN 1.058 nan 8.270 nan 0.000 0.481 138 G N -1.731 107.058 108.800 -0.018 0.000 2.321 138 G HA2 -0.085 3.921 3.960 0.076 0.000 0.287 138 G HA3 -0.085 3.921 3.960 0.076 0.000 0.287 138 G C 0.947 175.836 174.900 -0.018 0.000 1.018 138 G CA 0.993 46.083 45.100 -0.016 0.000 0.855 138 G HN 1.766 nan 8.290 nan 0.000 0.507 139 G N -0.359 108.426 108.800 -0.024 0.000 2.155 139 G HA2 -0.305 3.701 3.960 0.076 0.000 0.257 139 G HA3 -0.305 3.701 3.960 0.076 0.000 0.257 139 G C 1.097 175.984 174.900 -0.021 0.000 0.983 139 G CA 1.383 46.468 45.100 -0.024 0.000 0.676 139 G HN 1.782 nan 8.290 nan 0.000 0.528 140 K N -0.133 120.239 120.400 -0.047 0.000 2.444 140 K HA 0.201 4.567 4.320 0.076 0.000 0.193 140 K C 1.596 178.097 176.600 -0.166 0.000 1.024 140 K CA 1.321 57.562 56.287 -0.077 0.000 1.077 140 K CB 0.043 32.506 32.500 -0.063 0.000 0.833 140 K HN 0.597 nan 8.250 nan 0.000 0.517 141 T N -1.799 112.640 114.554 -0.191 0.000 1.944 141 T HA 0.360 4.756 4.350 0.076 0.000 0.177 141 T C -0.057 174.286 174.700 -0.594 0.000 0.694 141 T CA -0.534 61.309 62.100 -0.428 0.000 1.337 141 T CB -0.053 68.689 68.868 -0.209 0.000 3.196 141 T HN 0.005 nan 8.240 nan 0.000 0.405 142 F N -0.696 119.290 119.950 0.061 0.000 2.639 142 F HA 0.656 5.231 4.527 0.080 0.000 0.339 142 F C 1.208 177.043 175.800 0.058 0.000 1.071 142 F CA -1.524 56.539 58.000 0.105 0.000 0.994 142 F CB 0.780 39.785 39.000 0.009 0.000 1.341 142 F HN 0.213 nan 8.300 nan 0.000 0.498 143 I N 0.568 121.291 120.570 0.256 0.000 2.286 143 I HA -0.017 4.199 4.170 0.076 0.000 0.248 143 I C 0.129 176.254 176.117 0.012 0.000 1.115 143 I CA 1.365 62.663 61.300 -0.003 0.000 1.392 143 I CB -0.065 37.883 38.000 -0.087 0.000 1.065 143 I HN 0.082 nan 8.210 nan 0.000 0.418 144 V N 0.701 120.641 119.914 0.043 0.000 2.588 144 V HA 0.710 4.875 4.120 0.076 0.000 0.304 144 V C 0.510 176.644 176.094 0.068 0.000 1.042 144 V CA -0.375 61.939 62.300 0.023 0.000 0.877 144 V CB 0.621 32.430 31.823 -0.024 0.000 0.996 144 V HN 0.597 nan 8.190 nan 0.000 0.425 145 G N 4.394 113.231 108.800 0.063 0.000 2.578 145 G HA2 -0.224 3.781 3.960 0.076 0.000 0.275 145 G HA3 -0.224 3.781 3.960 0.076 0.000 0.275 145 G C 0.139 175.129 174.900 0.150 0.000 1.271 145 G CA 0.486 45.634 45.100 0.079 0.000 0.941 145 G HN 1.039 nan 8.290 nan 0.000 0.564 146 D N -0.007 120.490 120.400 0.161 0.000 2.501 146 D HA 0.274 4.959 4.640 0.076 0.000 0.224 146 D C 0.735 177.268 176.300 0.387 0.000 1.202 146 D CA 0.622 54.773 54.000 0.252 0.000 0.829 146 D CB 0.359 41.238 40.800 0.131 0.000 1.023 146 D HN 0.944 nan 8.370 nan 0.000 0.499 147 Q N -0.015 119.911 119.800 0.211 0.000 2.372 147 Q HA 0.443 4.829 4.340 0.076 0.000 0.273 147 Q C -0.817 174.793 176.000 -0.650 0.000 1.078 147 Q CA -0.953 54.764 55.803 -0.142 0.000 0.806 147 Q CB 2.037 30.725 28.738 -0.083 0.000 1.332 147 Q HN 0.073 nan 8.270 nan 0.000 0.435 148 I N 2.607 122.336 120.570 -1.402 0.000 2.948 148 I HA 0.154 4.369 4.170 0.076 0.000 0.290 148 I C -0.395 175.414 176.117 -0.514 0.000 1.226 148 I CA 0.914 61.461 61.300 -1.255 0.000 1.413 148 I CB 0.588 37.936 38.000 -1.086 0.000 1.352 148 I HN 0.986 nan 8.210 nan 0.000 0.597 149 S N 4.686 120.146 115.700 -0.399 0.000 2.651 149 S HA 0.331 4.846 4.470 0.076 0.000 0.279 149 S C 0.445 174.934 174.600 -0.185 0.000 1.148 149 S CA -0.605 57.447 58.200 -0.247 0.000 0.837 149 S CB 1.020 64.028 63.200 -0.320 0.000 1.138 149 S HN 0.638 nan 8.310 nan 0.000 0.478 150 F N 0.341 120.226 119.950 -0.108 0.000 2.269 150 F HA 0.231 4.809 4.527 0.085 0.000 0.301 150 F C 2.233 177.999 175.800 -0.056 0.000 1.082 150 F CA 0.821 58.802 58.000 -0.033 0.000 1.360 150 F CB -1.071 37.821 39.000 -0.179 0.000 1.041 150 F HN 0.666 nan 8.300 nan 0.000 0.512 151 A N 0.806 123.149 122.820 -0.794 0.000 1.972 151 A HA -0.170 4.195 4.320 0.076 0.000 0.219 151 A C 2.046 179.487 177.584 -0.238 0.000 1.169 151 A CA 1.807 53.535 52.037 -0.516 0.000 0.635 151 A CB -0.995 17.644 19.000 -0.602 0.000 0.810 151 A HN 0.486 nan 8.150 nan 0.000 0.446 152 D N -1.010 119.245 120.400 -0.242 0.000 2.104 152 D HA -0.180 4.505 4.640 0.076 0.000 0.194 152 D C 1.697 177.886 176.300 -0.184 0.000 0.994 152 D CA 1.653 55.555 54.000 -0.163 0.000 0.830 152 D CB -0.323 40.285 40.800 -0.319 0.000 0.959 152 D HN 0.618 nan 8.370 nan 0.000 0.452 153 Y N 0.960 121.216 120.300 -0.073 0.000 2.224 153 Y HA -0.135 4.462 4.550 0.077 0.000 0.289 153 Y C 2.274 178.139 175.900 -0.059 0.000 1.146 153 Y CA 0.802 58.857 58.100 -0.074 0.000 1.182 153 Y CB -0.514 37.885 38.460 -0.102 0.000 0.983 153 Y HN -0.043 nan 8.280 nan 0.000 0.524 154 N N 0.361 119.110 118.700 0.081 0.000 2.171 154 N HA -0.129 4.657 4.740 0.076 0.000 0.184 154 N C 1.810 177.291 175.510 -0.048 0.000 1.021 154 N CA 0.768 53.831 53.050 0.022 0.000 0.854 154 N CB -0.440 38.064 38.487 0.030 0.000 0.994 154 N HN 0.282 nan 8.380 nan 0.000 0.426 155 L N 0.706 121.867 121.223 -0.104 0.000 1.989 155 L HA -0.054 4.332 4.340 0.076 0.000 0.211 155 L C 2.178 179.001 176.870 -0.078 0.000 1.071 155 L CA 1.401 56.120 54.840 -0.201 0.000 0.749 155 L CB -1.256 40.650 42.059 -0.254 0.000 0.890 155 L HN 0.278 nan 8.230 nan 0.000 0.431 156 L N -0.045 121.193 121.223 0.026 0.000 2.013 156 L HA -0.284 4.101 4.340 0.076 0.000 0.212 156 L C 2.201 179.089 176.870 0.031 0.000 1.073 156 L CA 2.507 57.370 54.840 0.038 0.000 0.753 156 L CB -1.055 40.987 42.059 -0.029 0.000 0.890 156 L HN 0.564 nan 8.230 nan 0.000 0.432 157 D N -1.213 119.209 120.400 0.038 0.000 2.117 157 D HA -0.251 4.434 4.640 0.076 0.000 0.197 157 D C 2.165 178.472 176.300 0.013 0.000 0.987 157 D CA 1.403 55.436 54.000 0.056 0.000 0.829 157 D CB -0.166 40.675 40.800 0.069 0.000 0.961 157 D HN 0.344 nan 8.370 nan 0.000 0.460 158 L N 0.107 121.315 121.223 -0.026 0.000 2.042 158 L HA -0.121 4.265 4.340 0.076 0.000 0.210 158 L C 2.041 178.944 176.870 0.056 0.000 1.076 158 L CA 1.598 56.421 54.840 -0.029 0.000 0.749 158 L CB -0.403 41.580 42.059 -0.128 0.000 0.893 158 L HN 0.208 nan 8.230 nan 0.000 0.432 159 L N -1.580 119.643 121.223 0.000 0.000 2.156 159 L HA -0.174 4.212 4.340 0.076 0.000 0.208 159 L C 2.451 179.373 176.870 0.087 0.000 1.095 159 L CA 0.783 55.647 54.840 0.039 0.000 0.770 159 L CB -0.537 41.536 42.059 0.023 0.000 0.914 159 L HN 0.285 nan 8.230 nan 0.000 0.439 160 L N 0.290 121.554 121.223 0.069 0.000 2.056 160 L HA -0.197 4.188 4.340 0.076 0.000 0.207 160 L C 2.566 179.475 176.870 0.064 0.000 1.078 160 L CA 1.472 56.360 54.840 0.080 0.000 0.749 160 L CB -0.417 41.705 42.059 0.105 0.000 0.901 160 L HN 0.362 nan 8.230 nan 0.000 0.433 161 I N -3.755 116.816 120.570 0.001 0.000 2.617 161 I HA -0.204 4.012 4.170 0.076 0.000 0.256 161 I C 2.138 178.182 176.117 -0.122 0.000 1.167 161 I CA 1.305 62.547 61.300 -0.096 0.000 1.469 161 I CB -0.600 37.215 38.000 -0.310 0.000 1.098 161 I HN 0.161 nan 8.210 nan 0.000 0.436 162 H N 1.264 120.310 119.070 -0.040 0.000 2.462 162 H HA 0.007 4.608 4.556 0.075 0.000 0.292 162 H C 1.969 177.353 175.328 0.093 0.000 1.049 162 H CA 1.439 57.524 56.048 0.062 0.000 1.334 162 H CB 0.061 29.858 29.762 0.058 0.000 1.404 162 H HN 0.461 nan 8.280 nan 0.000 0.544 163 E N -0.237 120.060 120.200 0.163 0.000 2.204 163 E HA -0.107 4.289 4.350 0.076 0.000 0.194 163 E C 1.891 178.554 176.600 0.105 0.000 0.989 163 E CA 0.865 57.342 56.400 0.129 0.000 0.824 163 E CB 0.216 29.979 29.700 0.105 0.000 0.756 163 E HN 0.233 nan 8.360 nan 0.000 0.477 164 V N 0.809 120.776 119.914 0.089 0.000 2.488 164 V HA -0.169 3.996 4.120 0.076 0.000 0.246 164 V C 2.077 178.227 176.094 0.093 0.000 1.046 164 V CA 1.099 63.446 62.300 0.078 0.000 1.053 164 V CB -0.099 31.762 31.823 0.063 0.000 0.679 164 V HN 0.237 nan 8.190 nan 0.000 0.458 165 L N 0.275 121.564 121.223 0.109 0.000 2.179 165 L HA 0.334 4.719 4.340 0.076 0.000 0.208 165 L C 1.202 178.150 176.870 0.131 0.000 1.096 165 L CA 1.669 56.585 54.840 0.127 0.000 0.779 165 L CB -0.142 41.995 42.059 0.130 0.000 0.922 165 L HN 0.182 nan 8.230 nan 0.000 0.443 166 A N 0.105 123.018 122.820 0.155 0.000 3.082 166 A HA 0.602 4.967 4.320 0.076 0.000 0.328 166 A C -2.610 175.053 177.584 0.131 0.000 1.089 166 A CA -1.170 50.957 52.037 0.151 0.000 0.802 166 A CB -0.293 18.827 19.000 0.200 0.000 1.138 166 A HN 0.060 nan 8.150 nan 0.000 0.474 167 P HA 0.269 nan 4.420 nan 0.000 0.261 167 P C 1.187 178.538 177.300 0.084 0.000 1.183 167 P CA 2.120 65.272 63.100 0.087 0.000 0.761 167 P CB 0.764 32.506 31.700 0.069 0.000 0.785 168 G N 2.664 111.516 108.800 0.087 0.000 2.176 168 G HA2 -0.372 3.633 3.960 0.076 0.000 0.253 168 G HA3 -0.372 3.633 3.960 0.076 0.000 0.253 168 G C 1.151 176.113 174.900 0.102 0.000 0.979 168 G CA 0.172 45.320 45.100 0.080 0.000 0.641 168 G HN 0.690 nan 8.290 nan 0.000 0.530 169 C N -1.110 118.270 119.300 0.134 0.000 2.409 169 C HA 0.260 4.765 4.460 0.076 0.000 0.284 169 C C 2.248 177.385 174.990 0.244 0.000 1.354 169 C CA 1.139 60.264 59.018 0.178 0.000 1.787 169 C CB -0.950 26.910 27.740 0.199 0.000 1.900 169 C HN 0.306 nan 8.230 nan 0.000 0.520 170 L N 1.303 122.653 121.223 0.212 0.000 2.591 170 L HA 0.172 4.557 4.340 0.076 0.000 0.228 170 L C 1.629 178.610 176.870 0.184 0.000 1.133 170 L CA 1.129 56.134 54.840 0.276 0.000 0.880 170 L CB -1.024 41.150 42.059 0.193 0.000 1.033 170 L HN 0.262 nan 8.230 nan 0.000 0.450 171 D N -0.109 120.350 120.400 0.098 0.000 2.310 171 D HA -0.044 4.641 4.640 0.076 0.000 0.212 171 D C 1.960 178.220 176.300 -0.066 0.000 0.965 171 D CA 1.031 55.045 54.000 0.024 0.000 0.879 171 D CB 0.345 41.154 40.800 0.015 0.000 0.921 171 D HN 0.296 nan 8.370 nan 0.000 0.510 172 A N -0.648 122.066 122.820 -0.176 0.000 2.238 172 A HA 0.152 4.518 4.320 0.076 0.000 0.210 172 A C 0.090 177.162 177.584 -0.854 0.000 1.179 172 A CA -0.100 51.611 52.037 -0.543 0.000 0.827 172 A CB -0.004 18.542 19.000 -0.757 0.000 0.856 172 A HN 0.060 nan 8.150 nan 0.000 0.488 173 F N -0.794 119.162 119.950 0.010 0.000 2.686 173 F HA 0.364 4.937 4.527 0.077 0.000 0.365 173 F C -2.128 173.679 175.800 0.011 0.000 1.196 173 F CA -2.215 55.789 58.000 0.007 0.000 1.198 173 F CB 1.436 40.442 39.000 0.010 0.000 1.454 173 F HN -0.045 nan 8.300 nan 0.000 0.539 174 P HA -0.180 nan 4.420 nan 0.000 0.216 174 P C 1.892 179.244 177.300 0.087 0.000 1.153 174 P CA 1.509 64.651 63.100 0.070 0.000 0.858 174 P CB 0.403 32.121 31.700 0.030 0.000 0.789 175 L N -1.908 119.371 121.223 0.093 0.000 2.056 175 L HA -0.160 4.225 4.340 0.076 0.000 0.207 175 L C 2.286 179.209 176.870 0.088 0.000 1.078 175 L CA 1.108 55.989 54.840 0.068 0.000 0.749 175 L CB -1.036 41.046 42.059 0.038 0.000 0.901 175 L HN -0.008 nan 8.230 nan 0.000 0.433 176 L N -0.539 120.746 121.223 0.103 0.000 2.046 176 L HA -0.182 4.204 4.340 0.076 0.000 0.208 176 L C 2.818 179.788 176.870 0.166 0.000 1.077 176 L CA 1.520 56.418 54.840 0.095 0.000 0.747 176 L CB -1.143 40.950 42.059 0.058 0.000 0.896 176 L HN 0.140 nan 8.230 nan 0.000 0.432 177 S N -0.968 114.821 115.700 0.149 0.000 2.353 177 S HA -0.213 4.303 4.470 0.076 0.000 0.222 177 S C 2.139 176.799 174.600 0.100 0.000 1.035 177 S CA 1.365 59.637 58.200 0.119 0.000 1.025 177 S CB -0.229 63.031 63.200 0.100 0.000 0.902 177 S HN 0.499 nan 8.310 nan 0.000 0.440 178 A N 0.124 122.999 122.820 0.092 0.000 1.908 178 A HA -0.117 4.248 4.320 0.076 0.000 0.218 178 A C 1.967 179.598 177.584 0.077 0.000 1.181 178 A CA 1.922 53.998 52.037 0.065 0.000 0.627 178 A CB -1.233 17.796 19.000 0.048 0.000 0.818 178 A HN 0.723 nan 8.150 nan 0.000 0.445 179 Y N 0.767 121.051 120.300 -0.028 0.000 2.040 179 Y HA -0.274 4.321 4.550 0.075 0.000 0.275 179 Y C 2.430 178.308 175.900 -0.036 0.000 1.171 179 Y CA 2.243 60.315 58.100 -0.047 0.000 1.123 179 Y CB -0.650 37.785 38.460 -0.042 0.000 0.963 179 Y HN 0.067 nan 8.280 nan 0.000 0.493 180 V N 0.119 120.053 119.914 0.034 0.000 2.332 180 V HA -0.318 3.848 4.120 0.076 0.000 0.248 180 V C 2.582 178.639 176.094 -0.063 0.000 1.055 180 V CA 2.038 64.314 62.300 -0.041 0.000 1.038 180 V CB -1.592 30.265 31.823 0.056 0.000 0.651 180 V HN 0.671 nan 8.190 nan 0.000 0.450 181 G N -0.905 107.881 108.800 -0.023 0.000 2.402 181 G HA2 -0.263 3.742 3.960 0.076 0.000 0.216 181 G HA3 -0.263 3.742 3.960 0.076 0.000 0.216 181 G C 1.703 176.569 174.900 -0.057 0.000 1.162 181 G CA 0.875 45.960 45.100 -0.025 0.000 0.777 181 G HN 0.410 nan 8.290 nan 0.000 0.539 182 R N -0.214 120.233 120.500 -0.087 0.000 2.082 182 R HA 0.067 4.452 4.340 0.076 0.000 0.228 182 R C 2.702 178.921 176.300 -0.135 0.000 1.140 182 R CA 1.312 57.343 56.100 -0.114 0.000 0.920 182 R CB -0.492 29.719 30.300 -0.149 0.000 0.828 182 R HN 0.332 nan 8.270 nan 0.000 0.430 183 L N 0.103 121.186 121.223 -0.232 0.000 2.043 183 L HA -0.219 4.167 4.340 0.076 0.000 0.212 183 L C 2.415 179.221 176.870 -0.107 0.000 1.075 183 L CA 1.502 56.218 54.840 -0.206 0.000 0.752 183 L CB -0.516 41.315 42.059 -0.381 0.000 0.891 183 L HN 0.278 nan 8.230 nan 0.000 0.432 184 S N -0.069 115.573 115.700 -0.096 0.000 2.419 184 S HA -0.149 4.367 4.470 0.076 0.000 0.235 184 S C 1.962 176.548 174.600 -0.024 0.000 1.019 184 S CA 1.185 59.357 58.200 -0.046 0.000 0.982 184 S CB -0.226 62.954 63.200 -0.033 0.000 0.789 184 S HN 0.525 nan 8.310 nan 0.000 0.490 185 A N 1.313 124.115 122.820 -0.030 0.000 2.218 185 A HA 0.112 4.477 4.320 0.076 0.000 0.209 185 A C 0.817 178.401 177.584 -0.001 0.000 1.168 185 A CA -0.217 51.811 52.037 -0.014 0.000 0.804 185 A CB -0.124 18.864 19.000 -0.019 0.000 0.834 185 A HN 0.441 nan 8.150 nan 0.000 0.482 186 R N 0.465 120.967 120.500 0.003 0.000 2.502 186 R HA 0.119 4.505 4.340 0.076 0.000 0.292 186 R C -1.973 174.348 176.300 0.034 0.000 0.998 186 R CA -1.150 54.965 56.100 0.026 0.000 1.056 186 R CB -0.260 30.067 30.300 0.045 0.000 0.939 186 R HN 0.094 nan 8.270 nan 0.000 0.411 187 P HA -0.271 nan 4.420 nan 0.000 0.216 187 P C 0.594 177.923 177.300 0.048 0.000 1.167 187 P CA 1.632 64.754 63.100 0.035 0.000 0.914 187 P CB 0.172 31.892 31.700 0.033 0.000 0.793 188 K N -1.529 118.904 120.400 0.056 0.000 2.103 188 K HA -0.091 4.275 4.320 0.076 0.000 0.204 188 K C 1.989 178.650 176.600 0.102 0.000 1.052 188 K CA 0.827 57.159 56.287 0.074 0.000 0.945 188 K CB -0.784 31.753 32.500 0.062 0.000 0.722 188 K HN 0.049 nan 8.250 nan 0.000 0.443 189 L N 2.274 123.547 121.223 0.084 0.000 2.005 189 L HA -0.161 4.225 4.340 0.076 0.000 0.207 189 L C 2.320 179.244 176.870 0.091 0.000 1.072 189 L CA 1.833 56.732 54.840 0.098 0.000 0.744 189 L CB -0.611 41.493 42.059 0.076 0.000 0.895 189 L HN 0.037 nan 8.230 nan 0.000 0.433 190 K N -0.508 119.921 120.400 0.049 0.000 2.020 190 K HA -0.245 4.120 4.320 0.076 0.000 0.212 190 K C 1.957 178.576 176.600 0.031 0.000 1.050 190 K CA 1.863 58.164 56.287 0.024 0.000 0.929 190 K CB -0.373 32.137 32.500 0.017 0.000 0.714 190 K HN 0.404 nan 8.250 nan 0.000 0.443 191 A N 0.889 123.743 122.820 0.057 0.000 1.892 191 A HA -0.210 4.155 4.320 0.076 0.000 0.218 191 A C 2.082 179.716 177.584 0.084 0.000 1.188 191 A CA 1.776 53.850 52.037 0.063 0.000 0.631 191 A CB -1.005 18.040 19.000 0.076 0.000 0.822 191 A HN 0.603 nan 8.150 nan 0.000 0.447 192 F N 0.311 120.250 119.950 -0.019 0.000 2.134 192 F HA -0.091 4.484 4.527 0.080 0.000 0.299 192 F C 1.844 177.592 175.800 -0.087 0.000 1.097 192 F CA 1.636 59.627 58.000 -0.014 0.000 1.264 192 F CB -0.228 38.774 39.000 0.004 0.000 1.001 192 F HN 0.134 nan 8.300 nan 0.000 0.479 193 L N -0.155 120.954 121.223 -0.189 0.000 2.141 193 L HA -0.106 4.279 4.340 0.076 0.000 0.209 193 L C 2.471 179.224 176.870 -0.194 0.000 1.094 193 L CA 1.030 55.591 54.840 -0.464 0.000 0.763 193 L CB -0.811 41.072 42.059 -0.294 0.000 0.908 193 L HN 0.252 nan 8.230 nan 0.000 0.437 194 A N -0.767 121.998 122.820 -0.092 0.000 2.251 194 A HA 0.064 4.429 4.320 0.076 0.000 0.209 194 A C 1.197 178.762 177.584 -0.032 0.000 1.187 194 A CA 0.284 52.306 52.037 -0.025 0.000 0.823 194 A CB -0.293 18.701 19.000 -0.009 0.000 0.846 194 A HN 0.385 nan 8.150 nan 0.000 0.486 195 S N -0.026 115.619 115.700 -0.092 0.000 2.565 195 S HA 0.343 4.858 4.470 0.076 0.000 0.274 195 S C -1.475 173.087 174.600 -0.063 0.000 1.309 195 S CA -1.004 57.147 58.200 -0.082 0.000 1.043 195 S CB 1.002 64.131 63.200 -0.118 0.000 0.939 195 S HN 0.127 nan 8.310 nan 0.000 0.504 196 P HA -0.177 nan 4.420 nan 0.000 0.220 196 P C 1.149 178.430 177.300 -0.031 0.000 1.144 196 P CA 1.283 64.368 63.100 -0.025 0.000 0.800 196 P CB 0.019 31.708 31.700 -0.018 0.000 0.772 197 E N -1.502 118.671 120.200 -0.045 0.000 2.204 197 E HA -0.202 4.194 4.350 0.076 0.000 0.194 197 E C 1.687 178.278 176.600 -0.015 0.000 0.989 197 E CA 0.651 57.041 56.400 -0.017 0.000 0.824 197 E CB -0.256 29.446 29.700 0.002 0.000 0.756 197 E HN 0.240 nan 8.360 nan 0.000 0.477 198 Y N -0.287 119.846 120.300 -0.278 0.000 2.314 198 Y HA 0.025 4.620 4.550 0.074 0.000 0.294 198 Y C 2.025 177.854 175.900 -0.118 0.000 1.139 198 Y CA 0.737 58.679 58.100 -0.264 0.000 1.162 198 Y CB -0.086 38.015 38.460 -0.598 0.000 1.121 198 Y HN -0.150 nan 8.280 nan 0.000 0.529 199 V N 1.475 121.398 119.914 0.016 0.000 2.332 199 V HA -0.305 3.860 4.120 0.076 0.000 0.248 199 V C 1.376 177.424 176.094 -0.077 0.000 1.055 199 V CA 2.234 64.523 62.300 -0.018 0.000 1.038 199 V CB -0.673 31.170 31.823 0.032 0.000 0.651 199 V HN 0.444 nan 8.190 nan 0.000 0.450 200 N N -0.129 118.537 118.700 -0.057 0.000 2.521 200 N HA 0.072 4.857 4.740 0.076 0.000 0.188 200 N C -0.025 175.452 175.510 -0.056 0.000 1.146 200 N CA 0.227 53.249 53.050 -0.046 0.000 0.893 200 N CB -0.119 38.353 38.487 -0.025 0.000 0.975 200 N HN 0.267 nan 8.380 nan 0.000 0.451 201 L N 2.259 123.427 121.223 -0.091 0.000 2.289 201 L HA 0.405 4.791 4.340 0.076 0.000 0.285 201 L C -1.972 174.835 176.870 -0.105 0.000 1.049 201 L CA -2.200 52.592 54.840 -0.080 0.000 0.804 201 L CB 1.107 43.123 42.059 -0.071 0.000 1.195 201 L HN -0.037 nan 8.230 nan 0.000 0.428 202 P HA 0.210 nan 4.420 nan 0.000 0.274 202 P C 0.970 178.240 177.300 -0.050 0.000 1.237 202 P CA -0.220 62.841 63.100 -0.064 0.000 0.793 202 P CB 1.150 32.819 31.700 -0.051 0.000 0.977 203 I N -0.407 120.138 120.570 -0.041 0.000 2.286 203 I HA -0.109 4.107 4.170 0.076 0.000 0.245 203 I C 1.169 177.327 176.117 0.068 0.000 1.104 203 I CA 1.381 62.683 61.300 0.005 0.000 1.397 203 I CB -0.375 37.641 38.000 0.027 0.000 1.072 203 I HN 0.345 nan 8.210 nan 0.000 0.417 204 N N -0.124 118.593 118.700 0.028 0.000 2.545 204 N HA 0.298 5.083 4.740 0.076 0.000 0.289 204 N C 0.595 176.130 175.510 0.042 0.000 1.279 204 N CA -0.101 52.983 53.050 0.056 0.000 0.824 204 N CB 1.235 39.634 38.487 -0.146 0.000 1.395 204 N HN -0.011 nan 8.380 nan 0.000 0.526 205 G N -0.468 108.421 108.800 0.148 0.000 2.986 205 G HA2 -0.109 3.897 3.960 0.076 0.000 0.213 205 G HA3 -0.109 3.897 3.960 0.076 0.000 0.213 205 G C 0.623 175.543 174.900 0.035 0.000 1.156 205 G CA -0.017 45.114 45.100 0.052 0.000 0.763 205 G HN 0.621 nan 8.290 nan 0.000 0.547 206 N N -0.280 118.436 118.700 0.026 0.000 2.214 206 N HA 0.203 4.988 4.740 0.076 0.000 0.214 206 N C 1.305 176.734 175.510 -0.135 0.000 1.132 206 N CA 0.204 53.230 53.050 -0.041 0.000 0.856 206 N CB 0.122 38.599 38.487 -0.017 0.000 1.020 206 N HN 0.294 nan 8.380 nan 0.000 0.509 207 G N 0.037 108.753 108.800 -0.141 0.000 2.143 207 G HA2 -0.301 3.704 3.960 0.076 0.000 0.249 207 G HA3 -0.301 3.704 3.960 0.076 0.000 0.249 207 G C -0.241 174.520 174.900 -0.232 0.000 0.981 207 G CA 0.367 45.376 45.100 -0.153 0.000 0.665 207 G HN 0.502 nan 8.290 nan 0.000 0.528 208 K N 0.377 120.584 120.400 -0.321 0.000 2.164 208 K HA 0.727 5.092 4.320 0.076 0.000 0.258 208 K C 0.341 176.732 176.600 -0.347 0.000 0.951 208 K CA -0.308 55.691 56.287 -0.481 0.000 0.844 208 K CB 1.136 33.217 32.500 -0.697 0.000 1.099 208 K HN 0.659 nan 8.250 nan 0.000 0.435 209 Q N 0.000 119.639 119.800 -0.268 0.000 2.315 209 Q HA 0.000 4.385 4.340 0.076 0.000 0.214 209 Q CA 0.000 55.767 55.803 -0.059 0.000 1.022 209 Q CB 0.000 28.719 28.738 -0.031 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481