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 1pgt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MPPYTVVYFP VRGRCAALRM LLADQGQSWK EEVVTVETWQ EGSLKASCLY DATA SEQUENCE GQLPKFQDGD LTLYQSNTIL RHLGRTLGLY GKDQQEAALV DMVNDGVEDL DATA SEQUENCE RCKYVSLIYT 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 0.000 176.269 176.300 -0.051 0.000 1.140 0 M CA 0.000 55.276 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.576 32.600 -0.040 0.000 1.302 1 P HA 0.320 nan 4.420 nan 0.000 0.271 1 P C -2.401 174.820 177.300 -0.133 0.000 1.216 1 P CA -0.825 62.244 63.100 -0.052 0.000 0.776 1 P CB -0.147 31.573 31.700 0.034 0.000 0.881 2 P HA -0.046 nan 4.420 nan 0.000 0.230 2 P C -0.409 176.654 177.300 -0.396 0.000 1.158 2 P CA 1.066 63.935 63.100 -0.385 0.000 0.769 2 P CB -0.033 31.331 31.700 -0.559 0.000 0.807 3 Y N -0.653 119.609 120.300 -0.063 0.000 2.360 3 Y HA 0.518 5.098 4.550 0.050 0.000 0.337 3 Y C 0.699 176.496 175.900 -0.171 0.000 1.039 3 Y CA -0.865 57.112 58.100 -0.205 0.000 1.109 3 Y CB 1.080 39.527 38.460 -0.021 0.000 1.201 3 Y HN -0.370 nan 8.280 nan 0.000 0.458 4 T N 2.957 117.390 114.554 -0.202 0.000 2.881 4 T HA 0.524 4.913 4.350 0.065 0.000 0.290 4 T C -1.028 173.607 174.700 -0.108 0.000 1.000 4 T CA -0.667 61.389 62.100 -0.073 0.000 0.978 4 T CB 1.310 70.127 68.868 -0.085 0.000 0.997 4 T HN 0.275 nan 8.240 nan 0.000 0.443 5 V N 3.737 123.736 119.914 0.142 0.000 2.370 5 V HA 0.456 4.614 4.120 0.065 0.000 0.283 5 V C -0.183 176.000 176.094 0.149 0.000 1.023 5 V CA -0.719 61.698 62.300 0.195 0.000 0.857 5 V CB 1.626 33.602 31.823 0.256 0.000 0.985 5 V HN 0.722 nan 8.190 nan 0.000 0.443 6 V N 6.310 126.287 119.914 0.105 0.000 2.347 6 V HA 0.586 4.745 4.120 0.065 0.000 0.280 6 V C -0.743 175.421 176.094 0.117 0.000 1.021 6 V CA -0.424 61.924 62.300 0.080 0.000 0.847 6 V CB 0.960 32.809 31.823 0.043 0.000 0.990 6 V HN 0.783 nan 8.190 nan 0.000 0.444 7 Y N 4.380 124.605 120.300 -0.126 0.000 2.713 7 Y HA 0.601 5.191 4.550 0.067 0.000 0.335 7 Y C -0.760 174.981 175.900 -0.266 0.000 1.222 7 Y CA -1.992 55.969 58.100 -0.232 0.000 1.061 7 Y CB 1.381 39.815 38.460 -0.042 0.000 1.314 7 Y HN 0.484 nan 8.280 nan 0.000 0.453 8 F N 4.006 123.576 119.950 -0.634 0.000 2.485 8 F HA 0.304 4.871 4.527 0.067 0.000 0.327 8 F C -1.614 173.982 175.800 -0.340 0.000 1.203 8 F CA -1.524 56.168 58.000 -0.513 0.000 1.295 8 F CB 0.027 38.624 39.000 -0.671 0.000 1.191 8 F HN 0.201 nan 8.300 nan 0.000 0.588 9 P HA 0.138 nan 4.420 nan 0.000 0.230 9 P C -0.953 176.356 177.300 0.014 0.000 1.791 9 P CA 0.257 63.375 63.100 0.029 0.000 1.020 9 P CB -0.185 31.534 31.700 0.032 0.000 1.977 10 V N -1.059 118.870 119.914 0.025 0.000 3.159 10 V HA 0.483 4.641 4.120 0.065 0.000 0.308 10 V C 1.216 177.418 176.094 0.180 0.000 1.190 10 V CA -1.165 61.163 62.300 0.048 0.000 1.037 10 V CB 2.443 34.272 31.823 0.011 0.000 1.060 10 V HN -0.050 nan 8.190 nan 0.000 0.437 11 R N 1.303 121.880 120.500 0.129 0.000 2.055 11 R HA 0.295 4.674 4.340 0.065 0.000 0.226 11 R C 1.753 178.217 176.300 0.274 0.000 1.135 11 R CA 1.291 57.483 56.100 0.153 0.000 0.959 11 R CB -0.776 29.525 30.300 0.002 0.000 0.854 11 R HN 1.407 nan 8.270 nan 0.000 0.431 12 G N 1.404 110.359 108.800 0.259 0.000 2.684 12 G HA2 -0.414 3.585 3.960 0.065 0.000 0.342 12 G HA3 -0.414 3.585 3.960 0.065 0.000 0.342 12 G C 0.567 175.591 174.900 0.208 0.000 1.316 12 G CA 0.952 46.241 45.100 0.314 0.000 0.994 12 G HN 0.393 nan 8.290 nan 0.000 0.541 13 R N -0.763 119.843 120.500 0.178 0.000 2.313 13 R HA 0.194 4.572 4.340 0.065 0.000 0.199 13 R C 1.879 178.050 176.300 -0.215 0.000 0.958 13 R CA 0.701 56.787 56.100 -0.024 0.000 1.047 13 R CB -0.325 29.970 30.300 -0.008 0.000 0.955 13 R HN 0.389 nan 8.270 nan 0.000 0.481 14 C N -0.762 118.372 119.300 -0.276 0.000 2.926 14 C HA 0.281 4.779 4.460 0.065 0.000 0.272 14 C C 2.403 177.348 174.990 -0.076 0.000 1.249 14 C CA -0.198 58.653 59.018 -0.279 0.000 1.691 14 C CB 0.038 27.565 27.740 -0.355 0.000 1.983 14 C HN 0.525 nan 8.230 nan 0.000 0.615 15 A N 1.064 123.908 122.820 0.040 0.000 1.933 15 A HA 0.049 4.408 4.320 0.065 0.000 0.218 15 A C 2.328 179.966 177.584 0.091 0.000 1.175 15 A CA 2.022 54.154 52.037 0.158 0.000 0.628 15 A CB -0.631 18.492 19.000 0.204 0.000 0.814 15 A HN 0.537 nan 8.150 nan 0.000 0.444 16 A N 0.364 123.187 122.820 0.005 0.000 1.873 16 A HA 0.035 4.394 4.320 0.065 0.000 0.215 16 A C 2.140 179.614 177.584 -0.182 0.000 1.186 16 A CA 1.610 53.630 52.037 -0.028 0.000 0.616 16 A CB -0.799 18.200 19.000 -0.001 0.000 0.823 16 A HN 1.048 nan 8.150 nan 0.000 0.442 17 L N -1.778 119.285 121.223 -0.266 0.000 2.141 17 L HA 0.012 4.391 4.340 0.065 0.000 0.209 17 L C 2.140 178.655 176.870 -0.591 0.000 1.094 17 L CA 1.911 56.482 54.840 -0.449 0.000 0.763 17 L CB -0.583 41.176 42.059 -0.499 0.000 0.908 17 L HN 0.174 nan 8.230 nan 0.000 0.437 18 R N -0.157 120.057 120.500 -0.477 0.000 2.073 18 R HA 0.056 4.435 4.340 0.065 0.000 0.229 18 R C 2.270 178.096 176.300 -0.790 0.000 1.120 18 R CA 1.859 57.555 56.100 -0.673 0.000 0.967 18 R CB -0.516 29.726 30.300 -0.098 0.000 0.862 18 R HN 0.396 nan 8.270 nan 0.000 0.436 19 M N 0.459 119.782 119.600 -0.462 0.000 2.149 19 M HA -0.178 4.341 4.480 0.065 0.000 0.261 19 M C 2.327 178.216 176.300 -0.684 0.000 1.064 19 M CA 1.530 56.567 55.300 -0.438 0.000 1.102 19 M CB -0.305 32.258 32.600 -0.061 0.000 1.369 19 M HN 0.210 nan 8.290 nan 0.000 0.408 20 L N 0.431 121.081 121.223 -0.955 0.000 2.017 20 L HA -0.208 4.171 4.340 0.065 0.000 0.208 20 L C 2.223 178.620 176.870 -0.788 0.000 1.073 20 L CA 1.379 55.410 54.840 -1.348 0.000 0.745 20 L CB -0.139 41.336 42.059 -0.975 0.000 0.894 20 L HN 0.266 nan 8.230 nan 0.000 0.432 21 L N -0.531 120.250 121.223 -0.737 0.000 2.056 21 L HA -0.166 4.213 4.340 0.065 0.000 0.207 21 L C 2.798 179.489 176.870 -0.298 0.000 1.078 21 L CA 1.065 55.568 54.840 -0.561 0.000 0.749 21 L CB -0.752 40.763 42.059 -0.906 0.000 0.901 21 L HN 0.344 nan 8.230 nan 0.000 0.433 22 A N -0.177 122.397 122.820 -0.411 0.000 1.877 22 A HA -0.281 4.078 4.320 0.065 0.000 0.216 22 A C 1.983 179.499 177.584 -0.114 0.000 1.186 22 A CA 2.116 54.054 52.037 -0.165 0.000 0.620 22 A CB -0.655 18.015 19.000 -0.550 0.000 0.822 22 A HN 0.391 nan 8.150 nan 0.000 0.443 23 D N -0.921 119.366 120.400 -0.187 0.000 2.178 23 D HA -0.111 4.568 4.640 0.065 0.000 0.201 23 D C 1.758 178.037 176.300 -0.035 0.000 0.980 23 D CA 0.998 54.966 54.000 -0.054 0.000 0.842 23 D CB -0.015 40.817 40.800 0.054 0.000 0.948 23 D HN 0.315 nan 8.370 nan 0.000 0.472 24 Q N -0.626 119.113 119.800 -0.101 0.000 2.403 24 Q HA 0.194 4.572 4.340 0.065 0.000 0.203 24 Q C 1.195 177.196 176.000 0.001 0.000 0.932 24 Q CA 0.658 56.433 55.803 -0.047 0.000 0.945 24 Q CB 0.486 29.171 28.738 -0.089 0.000 1.045 24 Q HN 0.376 nan 8.270 nan 0.000 0.511 25 G N 1.445 110.258 108.800 0.021 0.000 2.198 25 G HA2 -0.232 3.767 3.960 0.065 0.000 0.260 25 G HA3 -0.232 3.767 3.960 0.065 0.000 0.260 25 G C 0.020 174.977 174.900 0.095 0.000 1.025 25 G CA 0.100 45.235 45.100 0.059 0.000 0.769 25 G HN 0.192 nan 8.290 nan 0.000 0.507 26 Q N 0.225 120.106 119.800 0.134 0.000 2.230 26 Q HA 0.605 4.983 4.340 0.065 0.000 0.248 26 Q C 0.599 176.804 176.000 0.341 0.000 0.915 26 Q CA 0.167 56.106 55.803 0.225 0.000 0.900 26 Q CB 1.718 30.617 28.738 0.268 0.000 1.229 26 Q HN 0.612 nan 8.270 nan 0.000 0.439 27 S N 0.758 116.639 115.700 0.302 0.000 2.654 27 S HA 0.794 5.303 4.470 0.065 0.000 0.283 27 S C -0.635 174.251 174.600 0.477 0.000 1.180 27 S CA -0.830 57.529 58.200 0.264 0.000 1.021 27 S CB 0.974 64.225 63.200 0.085 0.000 1.018 27 S HN 0.661 nan 8.310 nan 0.000 0.532 28 W N 0.018 121.383 121.300 0.107 0.000 3.074 28 W HA 0.778 5.475 4.660 0.062 0.000 0.332 28 W C -1.461 175.099 176.519 0.069 0.000 1.253 28 W CA -1.031 56.389 57.345 0.125 0.000 1.180 28 W CB 0.889 30.444 29.460 0.159 0.000 1.445 28 W HN 0.697 nan 8.180 nan 0.000 0.573 29 K N 1.513 122.023 120.400 0.183 0.000 2.164 29 K HA 0.415 4.774 4.320 0.065 0.000 0.258 29 K C -0.702 176.001 176.600 0.171 0.000 0.951 29 K CA -0.201 56.112 56.287 0.044 0.000 0.844 29 K CB 1.549 34.069 32.500 0.032 0.000 1.099 29 K HN 0.447 nan 8.250 nan 0.000 0.435 30 E N 2.647 122.906 120.200 0.097 0.000 2.156 30 E HA 0.121 4.510 4.350 0.065 0.000 0.279 30 E C -1.018 175.644 176.600 0.103 0.000 0.965 30 E CA -0.427 56.078 56.400 0.174 0.000 0.789 30 E CB 1.757 31.563 29.700 0.177 0.000 1.098 30 E HN 0.618 nan 8.360 nan 0.000 0.397 31 E N 2.765 123.028 120.200 0.105 0.000 2.102 31 E HA 0.265 4.653 4.350 0.065 0.000 0.263 31 E C -1.050 175.587 176.600 0.061 0.000 0.894 31 E CA -0.571 55.867 56.400 0.064 0.000 0.746 31 E CB 1.178 30.906 29.700 0.048 0.000 1.129 31 E HN 0.130 nan 8.360 nan 0.000 0.416 32 V N 4.813 124.757 119.914 0.050 0.000 2.498 32 V HA 0.173 4.331 4.120 0.065 0.000 0.279 32 V C -0.022 176.076 176.094 0.006 0.000 1.048 32 V CA -0.562 61.759 62.300 0.034 0.000 0.967 32 V CB 1.438 33.288 31.823 0.046 0.000 0.988 32 V HN 0.461 nan 8.190 nan 0.000 0.473 33 V N 4.982 124.862 119.914 -0.056 0.000 2.347 33 V HA 0.341 4.500 4.120 0.065 0.000 0.280 33 V C 0.559 176.675 176.094 0.037 0.000 1.021 33 V CA -0.522 61.746 62.300 -0.053 0.000 0.847 33 V CB 1.753 33.435 31.823 -0.235 0.000 0.990 33 V HN 1.050 nan 8.190 nan 0.000 0.444 34 T N 1.883 116.501 114.554 0.106 0.000 2.868 34 T HA 0.303 4.692 4.350 0.065 0.000 0.292 34 T C 1.342 176.182 174.700 0.234 0.000 1.028 34 T CA -0.538 61.647 62.100 0.142 0.000 1.059 34 T CB 1.572 70.498 68.868 0.098 0.000 0.991 34 T HN 0.165 nan 8.240 nan 0.000 0.531 35 V N 1.951 121.986 119.914 0.203 0.000 2.453 35 V HA -0.192 3.966 4.120 0.065 0.000 0.252 35 V C 2.567 178.799 176.094 0.230 0.000 1.068 35 V CA 2.190 64.616 62.300 0.210 0.000 1.070 35 V CB -1.108 30.759 31.823 0.073 0.000 0.664 35 V HN 0.890 nan 8.190 nan 0.000 0.461 36 E N -0.199 120.096 120.200 0.159 0.000 2.047 36 E HA -0.152 4.237 4.350 0.065 0.000 0.191 36 E C 2.271 178.957 176.600 0.143 0.000 0.987 36 E CA 1.731 58.206 56.400 0.124 0.000 0.799 36 E CB -0.764 28.986 29.700 0.083 0.000 0.752 36 E HN 0.532 nan 8.360 nan 0.000 0.449 37 T N 0.403 115.057 114.554 0.167 0.000 2.746 37 T HA -0.173 4.215 4.350 0.065 0.000 0.267 37 T C 1.247 176.084 174.700 0.228 0.000 1.039 37 T CA 1.019 63.217 62.100 0.162 0.000 1.142 37 T CB -0.367 68.596 68.868 0.158 0.000 0.866 37 T HN 0.380 nan 8.240 nan 0.000 0.444 38 W N 1.823 123.181 121.300 0.097 0.000 2.363 38 W HA -0.117 4.580 4.660 0.062 0.000 0.296 38 W C 1.951 178.524 176.519 0.090 0.000 1.212 38 W CA 0.980 58.401 57.345 0.128 0.000 1.260 38 W CB -0.101 29.536 29.460 0.295 0.000 1.131 38 W HN 0.389 nan 8.180 nan 0.000 0.530 39 Q N -0.103 119.794 119.800 0.162 0.000 2.297 39 Q HA -0.208 4.170 4.340 0.065 0.000 0.204 39 Q C 2.094 178.075 176.000 -0.031 0.000 0.962 39 Q CA 1.026 56.848 55.803 0.032 0.000 0.879 39 Q CB -0.374 28.408 28.738 0.073 0.000 0.947 39 Q HN 0.286 nan 8.270 nan 0.000 0.462 40 E N 0.258 120.451 120.200 -0.011 0.000 2.070 40 E HA -0.222 4.166 4.350 0.065 0.000 0.197 40 E C 1.308 177.855 176.600 -0.088 0.000 1.004 40 E CA 1.817 58.198 56.400 -0.032 0.000 0.805 40 E CB -0.026 29.669 29.700 -0.008 0.000 0.744 40 E HN 0.453 nan 8.360 nan 0.000 0.451 41 G N -0.293 108.407 108.800 -0.166 0.000 2.278 41 G HA2 -0.326 3.673 3.960 0.065 0.000 0.210 41 G HA3 -0.326 3.673 3.960 0.065 0.000 0.210 41 G C 1.263 176.024 174.900 -0.231 0.000 1.000 41 G CA 1.218 46.171 45.100 -0.245 0.000 0.635 41 G HN 0.525 nan 8.290 nan 0.000 0.495 42 S N 0.306 115.919 115.700 -0.146 0.000 2.368 42 S HA 0.107 4.616 4.470 0.065 0.000 0.224 42 S C 2.320 176.858 174.600 -0.103 0.000 1.029 42 S CA 1.811 59.949 58.200 -0.104 0.000 0.988 42 S CB -0.217 62.952 63.200 -0.053 0.000 0.838 42 S HN 1.112 nan 8.310 nan 0.000 0.462 43 L N 1.952 123.120 121.223 -0.092 0.000 2.046 43 L HA 0.059 4.437 4.340 0.065 0.000 0.208 43 L C 2.544 179.354 176.870 -0.100 0.000 1.077 43 L CA 2.085 56.918 54.840 -0.012 0.000 0.747 43 L CB -0.835 41.303 42.059 0.132 0.000 0.896 43 L HN 0.398 nan 8.230 nan 0.000 0.432 44 K N -0.589 119.531 120.400 -0.467 0.000 2.026 44 K HA -0.179 4.180 4.320 0.065 0.000 0.208 44 K C 1.993 178.448 176.600 -0.242 0.000 1.048 44 K CA 1.428 57.336 56.287 -0.631 0.000 0.929 44 K CB -0.319 31.503 32.500 -1.132 0.000 0.713 44 K HN 0.439 nan 8.250 nan 0.000 0.439 45 A N 0.842 123.535 122.820 -0.212 0.000 2.024 45 A HA -0.154 4.205 4.320 0.065 0.000 0.220 45 A C 2.010 179.542 177.584 -0.087 0.000 1.164 45 A CA 2.143 54.104 52.037 -0.127 0.000 0.643 45 A CB -0.605 18.331 19.000 -0.107 0.000 0.806 45 A HN 0.576 nan 8.150 nan 0.000 0.451 46 S N -1.930 113.734 115.700 -0.060 0.000 2.527 46 S HA 0.053 4.562 4.470 0.065 0.000 0.222 46 S C 0.621 175.209 174.600 -0.019 0.000 0.985 46 S CA 0.167 58.355 58.200 -0.019 0.000 0.921 46 S CB -1.015 62.200 63.200 0.026 0.000 0.772 46 S HN 0.437 nan 8.310 nan 0.000 0.529 47 C N 2.227 121.504 119.300 -0.039 0.000 2.527 47 C HA 0.426 4.925 4.460 0.065 0.000 0.396 47 C C 1.854 176.552 174.990 -0.487 0.000 1.289 47 C CA -0.777 58.120 59.018 -0.202 0.000 2.047 47 C CB 0.360 28.133 27.740 0.054 0.000 2.568 47 C HN 0.639 nan 8.230 nan 0.000 0.573 48 L N 3.067 123.669 121.223 -1.034 0.000 1.990 48 L HA -0.155 4.224 4.340 0.065 0.000 0.213 48 L C 1.298 177.783 176.870 -0.641 0.000 1.072 48 L CA 2.300 56.657 54.840 -0.804 0.000 0.755 48 L CB -0.526 40.974 42.059 -0.932 0.000 0.889 48 L HN 0.796 nan 8.230 nan 0.000 0.432 49 Y N -0.221 119.900 120.300 -0.299 0.000 2.658 49 Y HA 0.475 5.063 4.550 0.063 0.000 0.276 49 Y C 1.632 177.515 175.900 -0.029 0.000 1.167 49 Y CA -0.098 57.938 58.100 -0.105 0.000 1.230 49 Y CB -0.137 38.298 38.460 -0.042 0.000 1.144 49 Y HN 0.272 nan 8.280 nan 0.000 0.529 50 G N 0.187 109.024 108.800 0.061 0.000 2.155 50 G HA2 -0.257 3.742 3.960 0.065 0.000 0.257 50 G HA3 -0.257 3.742 3.960 0.065 0.000 0.257 50 G C 0.044 175.176 174.900 0.387 0.000 0.983 50 G CA 0.254 45.444 45.100 0.150 0.000 0.676 50 G HN 0.429 nan 8.290 nan 0.000 0.528 51 Q N -1.330 118.696 119.800 0.377 0.000 2.544 51 Q HA 0.785 5.163 4.340 0.065 0.000 0.291 51 Q C -0.260 175.952 176.000 0.353 0.000 1.068 51 Q CA -1.010 55.045 55.803 0.420 0.000 0.785 51 Q CB 1.931 30.842 28.738 0.287 0.000 1.481 51 Q HN 0.240 nan 8.270 nan 0.000 0.430 52 L N 1.470 122.805 121.223 0.187 0.000 2.313 52 L HA 0.637 5.016 4.340 0.065 0.000 0.268 52 L C -2.125 174.912 176.870 0.278 0.000 1.010 52 L CA -2.019 52.925 54.840 0.174 0.000 0.814 52 L CB 1.305 43.279 42.059 -0.141 0.000 1.304 52 L HN 0.441 nan 8.230 nan 0.000 0.441 53 P HA 0.184 nan 4.420 nan 0.000 0.276 53 P C -1.580 175.791 177.300 0.119 0.000 1.252 53 P CA -0.540 62.607 63.100 0.079 0.000 0.802 53 P CB 1.473 33.028 31.700 -0.241 0.000 1.035 54 K N 1.142 121.578 120.400 0.060 0.000 2.324 54 K HA 0.523 4.882 4.320 0.065 0.000 0.253 54 K C -1.986 174.602 176.600 -0.020 0.000 0.932 54 K CA -0.686 55.539 56.287 -0.103 0.000 0.799 54 K CB 1.231 33.702 32.500 -0.048 0.000 1.154 54 K HN 0.373 nan 8.250 nan 0.000 0.425 55 F N 2.596 122.387 119.950 -0.265 0.000 2.569 55 F HA 0.355 4.910 4.527 0.047 0.000 0.312 55 F C -1.376 174.341 175.800 -0.137 0.000 1.109 55 F CA -0.376 57.529 58.000 -0.159 0.000 0.919 55 F CB 2.205 41.108 39.000 -0.161 0.000 1.211 55 F HN 0.520 nan 8.300 nan 0.000 0.446 56 Q N 3.798 123.236 119.800 -0.603 0.000 2.333 56 Q HA 0.315 4.693 4.340 0.065 0.000 0.267 56 Q C -1.739 173.964 176.000 -0.495 0.000 1.012 56 Q CA -0.953 54.613 55.803 -0.394 0.000 0.824 56 Q CB 2.306 30.901 28.738 -0.237 0.000 1.290 56 Q HN 0.465 nan 8.270 nan 0.000 0.449 57 D N 2.064 122.359 120.400 -0.176 0.000 2.464 57 D HA 0.389 5.068 4.640 0.065 0.000 0.243 57 D C 0.624 176.904 176.300 -0.034 0.000 1.104 57 D CA 0.626 54.640 54.000 0.024 0.000 0.883 57 D CB 0.499 41.514 40.800 0.358 0.000 1.050 57 D HN 0.715 nan 8.370 nan 0.000 0.524 58 G N 4.702 113.440 108.800 -0.103 0.000 2.583 58 G HA2 -0.326 3.673 3.960 0.065 0.000 0.292 58 G HA3 -0.326 3.673 3.960 0.065 0.000 0.292 58 G C 0.605 175.466 174.900 -0.066 0.000 1.203 58 G CA 0.542 45.595 45.100 -0.078 0.000 0.987 58 G HN 0.594 nan 8.290 nan 0.000 0.554 59 D N 0.223 120.596 120.400 -0.044 0.000 2.340 59 D HA 0.313 4.991 4.640 0.065 0.000 0.217 59 D C 1.038 177.315 176.300 -0.039 0.000 1.081 59 D CA -0.015 53.961 54.000 -0.040 0.000 0.842 59 D CB 0.129 40.912 40.800 -0.027 0.000 0.934 59 D HN 0.546 nan 8.370 nan 0.000 0.511 60 L N 1.530 122.728 121.223 -0.041 0.000 2.325 60 L HA 0.323 4.701 4.340 0.065 0.000 0.284 60 L C -0.619 176.207 176.870 -0.073 0.000 1.089 60 L CA 0.236 55.045 54.840 -0.052 0.000 0.836 60 L CB 0.992 43.014 42.059 -0.061 0.000 1.184 60 L HN -0.205 nan 8.230 nan 0.000 0.444 61 T N 6.886 121.395 114.554 -0.074 0.000 2.749 61 T HA 0.555 4.944 4.350 0.065 0.000 0.287 61 T C -0.194 174.412 174.700 -0.157 0.000 0.970 61 T CA -0.249 61.776 62.100 -0.125 0.000 0.980 61 T CB 0.449 69.260 68.868 -0.096 0.000 0.924 61 T HN 0.417 nan 8.240 nan 0.000 0.456 62 L N 3.376 124.475 121.223 -0.208 0.000 2.354 62 L HA 0.641 5.020 4.340 0.065 0.000 0.269 62 L C -1.027 175.618 176.870 -0.375 0.000 1.005 62 L CA -1.181 53.559 54.840 -0.166 0.000 0.819 62 L CB 1.579 43.605 42.059 -0.055 0.000 1.311 62 L HN 0.596 nan 8.230 nan 0.000 0.423 63 Y N 0.339 120.692 120.300 0.088 0.000 2.587 63 Y HA 0.538 5.130 4.550 0.070 0.000 0.337 63 Y C -0.520 175.444 175.900 0.107 0.000 1.065 63 Y CA -0.772 57.401 58.100 0.122 0.000 1.126 63 Y CB 1.496 40.071 38.460 0.190 0.000 1.279 63 Y HN 0.434 nan 8.280 nan 0.000 0.489 64 Q N 0.194 120.143 119.800 0.250 0.000 2.207 64 Q HA -0.127 4.252 4.340 0.065 0.000 0.273 64 Q C 0.855 176.853 176.000 -0.002 0.000 0.995 64 Q CA 0.513 56.385 55.803 0.115 0.000 0.561 64 Q CB -1.023 27.785 28.738 0.115 0.000 0.672 64 Q HN 1.008 nan 8.270 nan 0.000 0.320 65 S N 1.186 116.865 115.700 -0.036 0.000 2.380 65 S HA -0.229 4.280 4.470 0.065 0.000 0.229 65 S C 1.157 175.678 174.600 -0.131 0.000 1.043 65 S CA 1.685 59.816 58.200 -0.115 0.000 1.038 65 S CB 0.008 63.146 63.200 -0.102 0.000 0.872 65 S HN 0.642 nan 8.310 nan 0.000 0.456 66 N N 1.025 119.677 118.700 -0.080 0.000 2.331 66 N HA -0.001 4.778 4.740 0.065 0.000 0.180 66 N C 1.677 177.103 175.510 -0.140 0.000 1.019 66 N CA 1.494 54.491 53.050 -0.088 0.000 0.881 66 N CB -0.757 37.719 38.487 -0.017 0.000 0.972 66 N HN 0.513 nan 8.380 nan 0.000 0.435 67 T N 1.916 116.414 114.554 -0.094 0.000 2.777 67 T HA 0.043 4.432 4.350 0.065 0.000 0.266 67 T C 2.144 176.745 174.700 -0.166 0.000 1.040 67 T CA 0.558 62.603 62.100 -0.090 0.000 1.141 67 T CB -0.051 68.808 68.868 -0.015 0.000 0.868 67 T HN 0.144 nan 8.240 nan 0.000 0.444 68 I N 0.832 121.260 120.570 -0.236 0.000 2.163 68 I HA -0.168 4.041 4.170 0.065 0.000 0.243 68 I C 2.265 178.100 176.117 -0.470 0.000 1.085 68 I CA 1.238 62.284 61.300 -0.424 0.000 1.347 68 I CB -0.455 37.181 38.000 -0.606 0.000 1.044 68 I HN 0.195 nan 8.210 nan 0.000 0.408 69 L N 0.119 121.081 121.223 -0.435 0.000 2.012 69 L HA -0.224 4.155 4.340 0.065 0.000 0.210 69 L C 2.815 179.202 176.870 -0.805 0.000 1.073 69 L CA 1.540 56.074 54.840 -0.511 0.000 0.748 69 L CB -0.598 41.256 42.059 -0.342 0.000 0.891 69 L HN 0.177 nan 8.230 nan 0.000 0.431 70 R N -1.236 118.764 120.500 -0.834 0.000 2.096 70 R HA -0.215 4.164 4.340 0.065 0.000 0.235 70 R C 2.327 178.434 176.300 -0.322 0.000 1.127 70 R CA 1.507 57.108 56.100 -0.831 0.000 0.968 70 R CB -0.553 29.531 30.300 -0.361 0.000 0.861 70 R HN 0.383 nan 8.270 nan 0.000 0.440 71 H N 0.722 119.622 119.070 -0.283 0.000 2.321 71 H HA -0.075 4.491 4.556 0.017 0.000 0.300 71 H C 1.706 176.947 175.328 -0.145 0.000 1.087 71 H CA 1.375 57.334 56.048 -0.148 0.000 1.319 71 H CB -0.034 29.649 29.762 -0.131 0.000 1.379 71 H HN -0.024 nan 8.280 nan 0.000 0.501 72 L N 0.168 121.143 121.223 -0.414 0.000 2.083 72 L HA -0.008 4.370 4.340 0.065 0.000 0.209 72 L C 2.768 179.478 176.870 -0.267 0.000 1.083 72 L CA 1.801 56.393 54.840 -0.413 0.000 0.752 72 L CB -1.653 40.129 42.059 -0.461 0.000 0.899 72 L HN 0.568 nan 8.230 nan 0.000 0.433 73 G N -1.083 107.562 108.800 -0.258 0.000 2.418 73 G HA2 -0.269 3.730 3.960 0.065 0.000 0.217 73 G HA3 -0.269 3.730 3.960 0.065 0.000 0.217 73 G C 1.946 176.923 174.900 0.128 0.000 1.158 73 G CA 0.494 45.568 45.100 -0.043 0.000 0.771 73 G HN 0.267 nan 8.290 nan 0.000 0.545 74 R N -0.158 120.411 120.500 0.115 0.000 2.062 74 R HA -0.071 4.308 4.340 0.065 0.000 0.231 74 R C 3.100 179.393 176.300 -0.011 0.000 1.136 74 R CA 1.888 58.047 56.100 0.098 0.000 0.948 74 R CB -0.518 29.807 30.300 0.042 0.000 0.845 74 R HN 0.541 nan 8.270 nan 0.000 0.430 75 T N -1.529 112.949 114.554 -0.127 0.000 2.985 75 T HA 0.028 4.417 4.350 0.065 0.000 0.266 75 T C 1.669 176.340 174.700 -0.047 0.000 1.076 75 T CA 0.652 62.690 62.100 -0.104 0.000 1.135 75 T CB -0.014 68.737 68.868 -0.196 0.000 0.890 75 T HN 0.129 nan 8.240 nan 0.000 0.480 76 L N 0.708 121.898 121.223 -0.055 0.000 2.628 76 L HA 0.441 4.819 4.340 0.065 0.000 0.229 76 L C 1.644 178.517 176.870 0.006 0.000 1.137 76 L CA 0.116 54.943 54.840 -0.021 0.000 0.909 76 L CB -0.450 41.581 42.059 -0.047 0.000 1.137 76 L HN 0.522 nan 8.230 nan 0.000 0.470 77 G N 1.373 110.191 108.800 0.030 0.000 2.256 77 G HA2 -0.264 3.735 3.960 0.065 0.000 0.272 77 G HA3 -0.264 3.735 3.960 0.065 0.000 0.272 77 G C 0.178 175.116 174.900 0.063 0.000 1.076 77 G CA -0.029 45.102 45.100 0.050 0.000 0.882 77 G HN 0.345 nan 8.290 nan 0.000 0.497 78 L N -0.830 120.454 121.223 0.103 0.000 3.141 78 L HA 0.395 4.774 4.340 0.065 0.000 0.263 78 L C 0.400 177.391 176.870 0.201 0.000 1.312 78 L CA -0.512 54.389 54.840 0.101 0.000 1.012 78 L CB 0.309 42.432 42.059 0.107 0.000 1.408 78 L HN 0.215 nan 8.230 nan 0.000 0.559 79 Y N 0.960 121.320 120.300 0.100 0.000 2.696 79 Y HA 0.513 5.098 4.550 0.059 0.000 0.255 79 Y C 0.892 176.824 175.900 0.053 0.000 1.103 79 Y CA -0.445 57.743 58.100 0.147 0.000 1.126 79 Y CB 0.737 39.303 38.460 0.176 0.000 1.197 79 Y HN 0.309 nan 8.280 nan 0.000 0.574 80 G N 1.315 110.220 108.800 0.175 0.000 2.781 80 G HA2 -0.278 3.721 3.960 0.065 0.000 0.683 80 G HA3 -0.278 3.721 3.960 0.065 0.000 0.683 80 G C 0.506 175.450 174.900 0.073 0.000 1.390 80 G CA -0.169 44.991 45.100 0.100 0.000 0.850 80 G HN 0.449 nan 8.290 nan 0.000 0.557 81 K N -0.481 119.945 120.400 0.045 0.000 2.379 81 K HA 0.394 4.753 4.320 0.065 0.000 0.194 81 K C 0.474 177.088 176.600 0.023 0.000 1.031 81 K CA 1.220 57.525 56.287 0.031 0.000 1.037 81 K CB 0.322 32.837 32.500 0.025 0.000 0.824 81 K HN 0.872 nan 8.250 nan 0.000 0.516 82 D N -1.072 119.342 120.400 0.024 0.000 2.768 82 D HA 0.006 4.685 4.640 0.065 0.000 0.327 82 D C 0.292 176.596 176.300 0.007 0.000 1.302 82 D CA -0.824 53.182 54.000 0.010 0.000 0.897 82 D CB 0.571 41.377 40.800 0.010 0.000 1.420 82 D HN -0.127 nan 8.370 nan 0.000 0.494 83 Q N -0.997 118.801 119.800 -0.004 0.000 2.124 83 Q HA -0.141 4.238 4.340 0.065 0.000 0.202 83 Q C 1.680 177.686 176.000 0.010 0.000 0.977 83 Q CA 1.420 57.217 55.803 -0.009 0.000 0.850 83 Q CB -0.038 28.691 28.738 -0.014 0.000 0.901 83 Q HN 0.429 nan 8.270 nan 0.000 0.429 84 Q N 0.579 120.387 119.800 0.014 0.000 2.084 84 Q HA -0.181 4.198 4.340 0.065 0.000 0.202 84 Q C 1.793 177.811 176.000 0.031 0.000 0.978 84 Q CA 1.169 56.983 55.803 0.019 0.000 0.844 84 Q CB -0.126 28.620 28.738 0.014 0.000 0.898 84 Q HN 0.505 nan 8.270 nan 0.000 0.426 85 E N 0.709 120.930 120.200 0.035 0.000 2.077 85 E HA -0.136 4.253 4.350 0.065 0.000 0.193 85 E C 1.999 178.651 176.600 0.086 0.000 0.989 85 E CA 0.852 57.280 56.400 0.047 0.000 0.800 85 E CB -0.048 29.678 29.700 0.043 0.000 0.746 85 E HN 0.333 nan 8.360 nan 0.000 0.452 86 A N 1.408 124.298 122.820 0.116 0.000 1.908 86 A HA -0.170 4.189 4.320 0.065 0.000 0.218 86 A C 2.372 180.086 177.584 0.217 0.000 1.181 86 A CA 1.805 53.985 52.037 0.240 0.000 0.627 86 A CB -0.620 18.410 19.000 0.051 0.000 0.818 86 A HN 0.315 nan 8.150 nan 0.000 0.445 87 A N -0.256 122.629 122.820 0.110 0.000 1.933 87 A HA -0.030 4.328 4.320 0.065 0.000 0.218 87 A C 2.141 179.770 177.584 0.075 0.000 1.175 87 A CA 1.502 53.594 52.037 0.093 0.000 0.628 87 A CB -0.584 18.447 19.000 0.052 0.000 0.814 87 A HN 0.492 nan 8.150 nan 0.000 0.444 88 L N -0.636 120.616 121.223 0.049 0.000 2.141 88 L HA -0.122 4.256 4.340 0.065 0.000 0.209 88 L C 2.454 179.321 176.870 -0.005 0.000 1.094 88 L CA 0.729 55.580 54.840 0.018 0.000 0.763 88 L CB -0.656 41.407 42.059 0.007 0.000 0.908 88 L HN 0.217 nan 8.230 nan 0.000 0.437 89 V N -0.032 119.875 119.914 -0.011 0.000 2.287 89 V HA -0.309 3.850 4.120 0.065 0.000 0.248 89 V C 2.191 178.204 176.094 -0.135 0.000 1.053 89 V CA 1.984 64.191 62.300 -0.155 0.000 1.027 89 V CB -0.503 31.173 31.823 -0.245 0.000 0.646 89 V HN 0.432 nan 8.190 nan 0.000 0.447 90 D N -0.607 119.833 120.400 0.067 0.000 2.123 90 D HA -0.230 4.448 4.640 0.065 0.000 0.196 90 D C 2.057 178.401 176.300 0.073 0.000 0.992 90 D CA 1.758 55.841 54.000 0.139 0.000 0.833 90 D CB -0.278 40.648 40.800 0.209 0.000 0.954 90 D HN 0.422 nan 8.370 nan 0.000 0.455 91 M N 0.295 119.923 119.600 0.047 0.000 2.159 91 M HA -0.163 4.355 4.480 0.065 0.000 0.263 91 M C 1.906 178.226 176.300 0.034 0.000 1.063 91 M CA 1.163 56.482 55.300 0.033 0.000 1.110 91 M CB 0.128 32.736 32.600 0.014 0.000 1.374 91 M HN -0.149 nan 8.290 nan 0.000 0.411 92 V N 0.960 120.887 119.914 0.021 0.000 2.270 92 V HA -0.284 3.875 4.120 0.065 0.000 0.245 92 V C 2.025 178.167 176.094 0.081 0.000 1.043 92 V CA 2.319 64.662 62.300 0.072 0.000 1.014 92 V CB -1.158 30.666 31.823 0.001 0.000 0.645 92 V HN 0.579 nan 8.190 nan 0.000 0.447 93 N N 0.355 119.052 118.700 -0.005 0.000 2.104 93 N HA -0.203 4.576 4.740 0.065 0.000 0.190 93 N C 1.437 176.998 175.510 0.086 0.000 1.024 93 N CA 1.710 54.781 53.050 0.034 0.000 0.853 93 N CB -0.207 38.340 38.487 0.100 0.000 1.008 93 N HN 0.446 nan 8.380 nan 0.000 0.424 94 D N -1.081 119.373 120.400 0.090 0.000 2.178 94 D HA -0.033 4.646 4.640 0.065 0.000 0.202 94 D C 1.838 178.197 176.300 0.099 0.000 0.974 94 D CA 1.112 55.164 54.000 0.086 0.000 0.841 94 D CB -0.749 40.093 40.800 0.071 0.000 0.953 94 D HN 0.440 nan 8.370 nan 0.000 0.478 95 G N 0.561 109.438 108.800 0.128 0.000 2.402 95 G HA2 -0.194 3.805 3.960 0.065 0.000 0.216 95 G HA3 -0.194 3.805 3.960 0.065 0.000 0.216 95 G C 1.851 176.927 174.900 0.294 0.000 1.162 95 G CA 0.644 45.854 45.100 0.184 0.000 0.777 95 G HN 0.224 nan 8.290 nan 0.000 0.539 96 V N 0.979 121.041 119.914 0.247 0.000 2.287 96 V HA -0.190 3.969 4.120 0.065 0.000 0.248 96 V C 2.703 178.851 176.094 0.090 0.000 1.053 96 V CA 2.400 64.747 62.300 0.079 0.000 1.027 96 V CB -0.390 31.401 31.823 -0.053 0.000 0.646 96 V HN 0.481 nan 8.190 nan 0.000 0.447 97 E N 0.568 120.824 120.200 0.092 0.000 2.085 97 E HA -0.243 4.146 4.350 0.065 0.000 0.194 97 E C 1.762 178.427 176.600 0.109 0.000 0.994 97 E CA 1.744 58.198 56.400 0.091 0.000 0.801 97 E CB -0.423 29.323 29.700 0.077 0.000 0.743 97 E HN 0.597 nan 8.360 nan 0.000 0.453 98 D N -0.446 120.020 120.400 0.110 0.000 2.123 98 D HA -0.153 4.526 4.640 0.065 0.000 0.196 98 D C 1.791 178.174 176.300 0.139 0.000 0.992 98 D CA 0.931 54.995 54.000 0.108 0.000 0.833 98 D CB -0.280 40.571 40.800 0.085 0.000 0.954 98 D HN 0.221 nan 8.370 nan 0.000 0.455 99 L N 0.699 122.018 121.223 0.159 0.000 2.109 99 L HA 0.009 4.388 4.340 0.065 0.000 0.207 99 L C 2.208 179.245 176.870 0.278 0.000 1.086 99 L CA 1.414 56.372 54.840 0.196 0.000 0.760 99 L CB -0.465 41.689 42.059 0.158 0.000 0.910 99 L HN -0.146 nan 8.230 nan 0.000 0.437 100 R N -1.254 119.377 120.500 0.218 0.000 2.091 100 R HA -0.237 4.141 4.340 0.065 0.000 0.238 100 R C 2.588 179.059 176.300 0.285 0.000 1.136 100 R CA 1.893 58.139 56.100 0.245 0.000 0.959 100 R CB -0.914 29.474 30.300 0.146 0.000 0.856 100 R HN 0.618 nan 8.270 nan 0.000 0.437 101 C N 0.984 120.412 119.300 0.213 0.000 2.429 101 C HA -0.053 4.446 4.460 0.065 0.000 0.277 101 C C 2.241 177.361 174.990 0.217 0.000 1.262 101 C CA 1.099 60.229 59.018 0.187 0.000 1.733 101 C CB -0.615 27.205 27.740 0.133 0.000 2.010 101 C HN 0.493 nan 8.230 nan 0.000 0.483 102 K N -0.969 119.589 120.400 0.263 0.000 2.057 102 K HA -0.148 4.211 4.320 0.065 0.000 0.206 102 K C 1.975 178.798 176.600 0.372 0.000 1.050 102 K CA 1.795 58.273 56.287 0.317 0.000 0.935 102 K CB -0.573 32.143 32.500 0.359 0.000 0.715 102 K HN 0.724 nan 8.250 nan 0.000 0.439 103 Y N 1.743 122.225 120.300 0.302 0.000 2.165 103 Y HA -0.262 4.326 4.550 0.065 0.000 0.286 103 Y C 2.000 177.910 175.900 0.017 0.000 1.155 103 Y CA 1.181 59.344 58.100 0.106 0.000 1.164 103 Y CB -0.247 38.307 38.460 0.155 0.000 0.978 103 Y HN -0.253 nan 8.280 nan 0.000 0.513 104 V N -0.587 119.449 119.914 0.203 0.000 2.343 104 V HA -0.287 3.872 4.120 0.065 0.000 0.247 104 V C 2.658 178.825 176.094 0.121 0.000 1.051 104 V CA 2.038 64.444 62.300 0.177 0.000 1.036 104 V CB -0.978 31.023 31.823 0.296 0.000 0.654 104 V HN 0.555 nan 8.190 nan 0.000 0.451 105 S N -0.281 115.480 115.700 0.102 0.000 2.368 105 S HA -0.207 4.301 4.470 0.065 0.000 0.225 105 S C 1.959 176.566 174.600 0.011 0.000 1.030 105 S CA 2.091 60.341 58.200 0.083 0.000 0.999 105 S CB -0.333 62.925 63.200 0.097 0.000 0.844 105 S HN 0.438 nan 8.310 nan 0.000 0.459 106 L N 1.810 122.981 121.223 -0.087 0.000 1.976 106 L HA -0.033 4.346 4.340 0.065 0.000 0.209 106 L C 2.158 178.923 176.870 -0.174 0.000 1.071 106 L CA 1.850 56.586 54.840 -0.174 0.000 0.746 106 L CB -0.716 41.079 42.059 -0.440 0.000 0.890 106 L HN 0.300 nan 8.230 nan 0.000 0.432 107 I N -0.822 119.522 120.570 -0.377 0.000 2.194 107 I HA -0.331 3.878 4.170 0.065 0.000 0.246 107 I C 2.352 178.185 176.117 -0.473 0.000 1.093 107 I CA 1.874 62.864 61.300 -0.517 0.000 1.355 107 I CB -1.345 36.121 38.000 -0.890 0.000 1.046 107 I HN 0.359 nan 8.210 nan 0.000 0.413 108 Y N 0.209 120.424 120.300 -0.142 0.000 2.497 108 Y HA -0.009 4.580 4.550 0.065 0.000 0.265 108 Y C 2.220 178.085 175.900 -0.059 0.000 1.111 108 Y CA 1.000 59.041 58.100 -0.100 0.000 1.288 108 Y CB -0.067 38.343 38.460 -0.083 0.000 1.082 108 Y HN 0.286 nan 8.280 nan 0.000 0.536 109 T N -4.796 109.807 114.554 0.082 0.000 3.041 109 T HA 0.207 4.596 4.350 0.065 0.000 0.276 109 T C 0.429 175.152 174.700 0.038 0.000 0.948 109 T CA -0.171 61.966 62.100 0.060 0.000 0.885 109 T CB -0.261 68.643 68.868 0.060 0.000 1.175 109 T HN 0.222 nan 8.240 nan 0.000 0.529 110 N N -0.403 118.315 118.700 0.029 0.000 2.550 110 N HA 0.166 4.945 4.740 0.065 0.000 0.277 110 N C -0.356 175.165 175.510 0.018 0.000 1.595 110 N CA -0.107 52.957 53.050 0.023 0.000 0.888 110 N CB 0.569 39.066 38.487 0.017 0.000 1.424 110 N HN 0.168 nan 8.380 nan 0.000 0.501 111 Y N 1.497 121.729 120.300 -0.112 0.000 2.114 111 Y HA -0.143 4.446 4.550 0.065 0.000 0.284 111 Y C 1.972 177.818 175.900 -0.091 0.000 1.143 111 Y CA 1.974 59.989 58.100 -0.142 0.000 1.135 111 Y CB 0.271 38.626 38.460 -0.174 0.000 0.980 111 Y HN 0.171 nan 8.280 nan 0.000 0.499 112 E N 0.151 120.374 120.200 0.038 0.000 2.038 112 E HA -0.206 4.183 4.350 0.065 0.000 0.195 112 E C 2.260 178.813 176.600 -0.078 0.000 1.000 112 E CA 1.758 58.141 56.400 -0.029 0.000 0.803 112 E CB -0.681 29.038 29.700 0.032 0.000 0.750 112 E HN 0.533 nan 8.360 nan 0.000 0.448 113 A N -0.355 122.438 122.820 -0.045 0.000 2.021 113 A HA 0.171 4.530 4.320 0.065 0.000 0.216 113 A C 2.232 179.790 177.584 -0.043 0.000 1.163 113 A CA 1.221 53.236 52.037 -0.036 0.000 0.676 113 A CB -0.370 18.624 19.000 -0.011 0.000 0.818 113 A HN 0.309 nan 8.150 nan 0.000 0.453 114 G N -0.613 108.152 108.800 -0.058 0.000 2.744 114 G HA2 -0.018 3.981 3.960 0.065 0.000 0.211 114 G HA3 -0.018 3.981 3.960 0.065 0.000 0.211 114 G C 1.407 176.276 174.900 -0.053 0.000 1.146 114 G CA 0.727 45.810 45.100 -0.029 0.000 0.787 114 G HN 0.511 nan 8.290 nan 0.000 0.534 115 K N 0.903 121.187 120.400 -0.193 0.000 2.074 115 K HA -0.139 4.219 4.320 0.065 0.000 0.209 115 K C 1.808 178.375 176.600 -0.055 0.000 1.048 115 K CA 1.820 57.965 56.287 -0.236 0.000 0.926 115 K CB -0.075 32.103 32.500 -0.537 0.000 0.713 115 K HN 0.198 nan 8.250 nan 0.000 0.444 116 D N 0.629 121.000 120.400 -0.049 0.000 2.097 116 D HA -0.143 4.536 4.640 0.065 0.000 0.197 116 D C 1.459 177.782 176.300 0.040 0.000 0.984 116 D CA 1.169 55.168 54.000 -0.002 0.000 0.826 116 D CB -0.171 40.618 40.800 -0.018 0.000 0.973 116 D HN 0.305 nan 8.370 nan 0.000 0.460 117 D N 0.115 120.543 120.400 0.047 0.000 2.117 117 D HA -0.157 4.522 4.640 0.065 0.000 0.197 117 D C 1.916 178.271 176.300 0.091 0.000 0.987 117 D CA 0.611 54.645 54.000 0.056 0.000 0.829 117 D CB -0.552 40.280 40.800 0.053 0.000 0.961 117 D HN 0.285 nan 8.370 nan 0.000 0.460 118 Y N 1.628 121.931 120.300 0.004 0.000 2.097 118 Y HA -0.242 4.346 4.550 0.064 0.000 0.282 118 Y C 2.297 178.232 175.900 0.059 0.000 1.152 118 Y CA 1.283 59.404 58.100 0.037 0.000 1.136 118 Y CB -0.328 38.149 38.460 0.029 0.000 0.975 118 Y HN -0.214 nan 8.280 nan 0.000 0.498 119 V N 1.932 122.010 119.914 0.273 0.000 2.407 119 V HA -0.347 3.812 4.120 0.065 0.000 0.248 119 V C 2.318 178.459 176.094 0.079 0.000 1.055 119 V CA 2.348 64.762 62.300 0.190 0.000 1.049 119 V CB -0.856 31.063 31.823 0.161 0.000 0.662 119 V HN 0.558 nan 8.190 nan 0.000 0.455 120 K N 1.712 122.143 120.400 0.051 0.000 2.057 120 K HA -0.105 4.254 4.320 0.065 0.000 0.207 120 K C 1.976 178.576 176.600 -0.000 0.000 1.049 120 K CA 1.894 58.196 56.287 0.025 0.000 0.931 120 K CB -0.517 31.994 32.500 0.019 0.000 0.714 120 K HN 0.345 nan 8.250 nan 0.000 0.440 121 A N 1.398 124.194 122.820 -0.039 0.000 2.206 121 A HA 0.109 4.468 4.320 0.065 0.000 0.211 121 A C 2.022 179.543 177.584 -0.105 0.000 1.158 121 A CA 0.206 52.198 52.037 -0.075 0.000 0.761 121 A CB -0.438 18.492 19.000 -0.116 0.000 0.801 121 A HN 0.366 nan 8.150 nan 0.000 0.473 122 L N 0.129 121.290 121.223 -0.104 0.000 2.012 122 L HA -0.129 4.250 4.340 0.065 0.000 0.210 122 L C -0.524 176.349 176.870 0.006 0.000 1.073 122 L CA 1.969 56.758 54.840 -0.085 0.000 0.748 122 L CB -1.119 40.948 42.059 0.013 0.000 0.891 122 L HN 0.251 nan 8.230 nan 0.000 0.431 123 P HA -0.152 nan 4.420 nan 0.000 0.216 123 P C 1.440 178.856 177.300 0.195 0.000 1.150 123 P CA 1.818 65.085 63.100 0.278 0.000 0.843 123 P CB -0.298 31.531 31.700 0.215 0.000 0.787 124 G N -0.338 108.502 108.800 0.066 0.000 2.422 124 G HA2 -0.213 3.786 3.960 0.065 0.000 0.218 124 G HA3 -0.213 3.786 3.960 0.065 0.000 0.218 124 G C 1.533 176.404 174.900 -0.048 0.000 1.140 124 G CA 0.414 45.522 45.100 0.014 0.000 0.775 124 G HN 0.225 nan 8.290 nan 0.000 0.545 125 Q N -0.059 119.696 119.800 -0.075 0.000 2.245 125 Q HA 0.147 4.526 4.340 0.065 0.000 0.201 125 Q C 2.570 178.503 176.000 -0.111 0.000 0.955 125 Q CA 0.525 56.267 55.803 -0.101 0.000 0.870 125 Q CB -0.076 28.594 28.738 -0.113 0.000 0.945 125 Q HN 0.510 nan 8.270 nan 0.000 0.461 126 L N 0.064 121.185 121.223 -0.170 0.000 2.307 126 L HA 0.019 4.398 4.340 0.065 0.000 0.211 126 L C 2.426 179.016 176.870 -0.466 0.000 1.099 126 L CA 0.353 55.012 54.840 -0.300 0.000 0.816 126 L CB -0.289 41.398 42.059 -0.621 0.000 0.952 126 L HN 0.086 nan 8.230 nan 0.000 0.455 127 K N 0.915 121.127 120.400 -0.313 0.000 2.089 127 K HA -0.205 4.154 4.320 0.065 0.000 0.210 127 K C -0.511 175.971 176.600 -0.197 0.000 1.048 127 K CA 1.788 58.002 56.287 -0.120 0.000 0.926 127 K CB -0.765 31.774 32.500 0.064 0.000 0.714 127 K HN 0.170 nan 8.250 nan 0.000 0.448 128 P HA -0.157 nan 4.420 nan 0.000 0.216 128 P C 0.738 177.736 177.300 -0.503 0.000 1.150 128 P CA 1.344 64.173 63.100 -0.452 0.000 0.843 128 P CB -0.033 31.276 31.700 -0.651 0.000 0.787 129 F N -0.599 119.229 119.950 -0.204 0.000 2.367 129 F HA -0.040 4.525 4.527 0.064 0.000 0.298 129 F C 2.399 178.059 175.800 -0.233 0.000 1.094 129 F CA 0.865 58.726 58.000 -0.231 0.000 1.409 129 F CB -1.161 37.674 39.000 -0.274 0.000 1.064 129 F HN -0.053 nan 8.300 nan 0.000 0.528 130 E N 0.366 120.518 120.200 -0.080 0.000 2.072 130 E HA -0.140 4.249 4.350 0.065 0.000 0.191 130 E C 2.057 178.643 176.600 -0.023 0.000 0.985 130 E CA 1.957 58.343 56.400 -0.022 0.000 0.801 130 E CB -0.413 29.354 29.700 0.111 0.000 0.750 130 E HN 0.221 nan 8.360 nan 0.000 0.452 131 T N 0.897 115.421 114.554 -0.050 0.000 2.708 131 T HA -0.128 4.261 4.350 0.065 0.000 0.266 131 T C 1.838 176.499 174.700 -0.065 0.000 1.037 131 T CA 1.376 63.443 62.100 -0.054 0.000 1.146 131 T CB -0.302 68.520 68.868 -0.076 0.000 0.865 131 T HN 0.116 nan 8.240 nan 0.000 0.435 132 L N 0.172 121.342 121.223 -0.087 0.000 2.012 132 L HA -0.093 4.286 4.340 0.065 0.000 0.210 132 L C 2.465 179.295 176.870 -0.066 0.000 1.073 132 L CA 0.760 55.557 54.840 -0.072 0.000 0.748 132 L CB -0.548 41.474 42.059 -0.062 0.000 0.891 132 L HN 0.195 nan 8.230 nan 0.000 0.431 133 L N -0.035 121.136 121.223 -0.088 0.000 2.012 133 L HA -0.226 4.153 4.340 0.065 0.000 0.210 133 L C 2.945 179.782 176.870 -0.056 0.000 1.073 133 L CA 2.245 57.025 54.840 -0.100 0.000 0.748 133 L CB -1.001 40.972 42.059 -0.142 0.000 0.891 133 L HN 0.443 nan 8.230 nan 0.000 0.431 134 S N -1.665 114.011 115.700 -0.040 0.000 2.419 134 S HA -0.257 4.252 4.470 0.065 0.000 0.233 134 S C 1.846 176.431 174.600 -0.024 0.000 1.016 134 S CA 1.287 59.473 58.200 -0.024 0.000 0.974 134 S CB -0.425 62.768 63.200 -0.012 0.000 0.786 134 S HN 0.588 nan 8.310 nan 0.000 0.492 135 Q N 0.828 120.611 119.800 -0.029 0.000 2.432 135 Q HA 0.239 4.618 4.340 0.065 0.000 0.205 135 Q C 0.185 176.173 176.000 -0.019 0.000 0.945 135 Q CA 0.284 56.073 55.803 -0.024 0.000 0.924 135 Q CB 0.006 28.727 28.738 -0.027 0.000 1.016 135 Q HN 0.565 nan 8.270 nan 0.000 0.503 136 N N 0.979 119.666 118.700 -0.022 0.000 2.678 136 N HA 0.049 4.828 4.740 0.065 0.000 0.231 136 N C -1.194 174.307 175.510 -0.014 0.000 1.038 136 N CA 0.007 53.049 53.050 -0.013 0.000 0.932 136 N CB 0.152 38.633 38.487 -0.010 0.000 1.176 136 N HN 0.011 nan 8.380 nan 0.000 0.511 137 Q N 2.099 121.893 119.800 -0.011 0.000 2.435 137 Q HA -0.196 4.183 4.340 0.065 0.000 0.312 137 Q C 0.663 176.651 176.000 -0.020 0.000 1.333 137 Q CA 0.766 56.562 55.803 -0.013 0.000 0.883 137 Q CB -1.799 26.933 28.738 -0.012 0.000 1.170 137 Q HN 0.940 nan 8.270 nan 0.000 0.443 138 G N -1.281 107.507 108.800 -0.018 0.000 2.283 138 G HA2 -0.149 3.850 3.960 0.065 0.000 0.280 138 G HA3 -0.149 3.850 3.960 0.065 0.000 0.280 138 G C 0.807 175.694 174.900 -0.022 0.000 1.029 138 G CA 0.767 45.856 45.100 -0.018 0.000 0.840 138 G HN 1.660 nan 8.290 nan 0.000 0.505 139 G N -1.088 107.694 108.800 -0.030 0.000 2.168 139 G HA2 -0.352 3.647 3.960 0.065 0.000 0.257 139 G HA3 -0.352 3.647 3.960 0.065 0.000 0.257 139 G C 1.034 175.914 174.900 -0.033 0.000 0.997 139 G CA 1.461 46.540 45.100 -0.035 0.000 0.708 139 G HN 0.894 nan 8.290 nan 0.000 0.520 140 K N -0.379 119.991 120.400 -0.049 0.000 2.361 140 K HA 0.109 4.468 4.320 0.065 0.000 0.196 140 K C 2.216 178.726 176.600 -0.151 0.000 1.039 140 K CA 1.371 57.614 56.287 -0.074 0.000 1.001 140 K CB 0.153 32.615 32.500 -0.062 0.000 0.795 140 K HN 0.656 nan 8.250 nan 0.000 0.495 141 T N -1.876 112.567 114.554 -0.185 0.000 1.944 141 T HA 0.297 4.685 4.350 0.065 0.000 0.177 141 T C 0.228 174.603 174.700 -0.542 0.000 0.694 141 T CA -0.516 61.329 62.100 -0.425 0.000 1.337 141 T CB -0.099 68.621 68.868 -0.246 0.000 3.196 141 T HN -0.167 nan 8.240 nan 0.000 0.405 142 F N -0.518 119.466 119.950 0.056 0.000 2.585 142 F HA 0.645 5.213 4.527 0.068 0.000 0.350 142 F C 1.406 177.230 175.800 0.040 0.000 1.074 142 F CA -1.509 56.548 58.000 0.096 0.000 1.032 142 F CB 0.607 39.612 39.000 0.008 0.000 1.330 142 F HN 0.251 nan 8.300 nan 0.000 0.495 143 I N 0.426 121.129 120.570 0.221 0.000 2.361 143 I HA -0.036 4.173 4.170 0.065 0.000 0.251 143 I C -0.023 176.100 176.117 0.010 0.000 1.133 143 I CA 1.378 62.674 61.300 -0.007 0.000 1.413 143 I CB 0.041 37.992 38.000 -0.082 0.000 1.073 143 I HN 0.102 nan 8.210 nan 0.000 0.424 144 V N 0.850 120.791 119.914 0.046 0.000 2.569 144 V HA 0.696 4.854 4.120 0.065 0.000 0.301 144 V C 0.366 176.497 176.094 0.061 0.000 1.044 144 V CA -0.365 61.949 62.300 0.023 0.000 0.874 144 V CB 0.564 32.373 31.823 -0.024 0.000 1.002 144 V HN 0.585 nan 8.190 nan 0.000 0.424 145 G N 5.137 113.973 108.800 0.060 0.000 2.601 145 G HA2 -0.202 3.797 3.960 0.065 0.000 0.252 145 G HA3 -0.202 3.797 3.960 0.065 0.000 0.252 145 G C -0.121 174.864 174.900 0.142 0.000 1.294 145 G CA 0.555 45.699 45.100 0.073 0.000 0.912 145 G HN 1.298 nan 8.290 nan 0.000 0.574 146 D N -0.477 120.014 120.400 0.152 0.000 2.788 146 D HA 0.454 5.133 4.640 0.065 0.000 0.289 146 D C 0.402 176.893 176.300 0.318 0.000 1.340 146 D CA 0.358 54.515 54.000 0.261 0.000 0.831 146 D CB 0.265 41.148 40.800 0.138 0.000 1.103 146 D HN 0.945 nan 8.370 nan 0.000 0.476 147 Q N -0.784 119.098 119.800 0.138 0.000 2.389 147 Q HA 0.458 4.837 4.340 0.065 0.000 0.277 147 Q C -0.837 174.709 176.000 -0.757 0.000 1.082 147 Q CA -1.041 54.632 55.803 -0.217 0.000 0.810 147 Q CB 1.859 30.524 28.738 -0.120 0.000 1.374 147 Q HN 0.199 nan 8.270 nan 0.000 0.422 148 I N 2.181 121.974 120.570 -1.294 0.000 2.754 148 I HA 0.264 4.472 4.170 0.065 0.000 0.285 148 I C -0.367 175.460 176.117 -0.484 0.000 1.166 148 I CA 0.421 61.012 61.300 -1.181 0.000 1.417 148 I CB 0.733 38.139 38.000 -0.990 0.000 1.382 148 I HN 0.977 nan 8.210 nan 0.000 0.588 149 S N 4.931 120.405 115.700 -0.377 0.000 2.671 149 S HA 0.352 4.861 4.470 0.065 0.000 0.299 149 S C 0.595 175.093 174.600 -0.170 0.000 1.116 149 S CA -0.645 57.409 58.200 -0.243 0.000 0.912 149 S CB 1.167 64.167 63.200 -0.332 0.000 1.130 149 S HN 0.642 nan 8.310 nan 0.000 0.501 150 F N 0.173 120.065 119.950 -0.097 0.000 2.250 150 F HA 0.171 4.743 4.527 0.074 0.000 0.301 150 F C 2.193 177.969 175.800 -0.040 0.000 1.077 150 F CA 0.845 58.830 58.000 -0.025 0.000 1.348 150 F CB -1.128 37.759 39.000 -0.188 0.000 1.040 150 F HN 0.639 nan 8.300 nan 0.000 0.509 151 A N 0.704 123.083 122.820 -0.735 0.000 1.969 151 A HA -0.147 4.212 4.320 0.065 0.000 0.218 151 A C 2.024 179.487 177.584 -0.202 0.000 1.169 151 A CA 1.674 53.439 52.037 -0.453 0.000 0.635 151 A CB -0.940 17.747 19.000 -0.521 0.000 0.810 151 A HN 0.475 nan 8.150 nan 0.000 0.445 152 D N -1.002 119.265 120.400 -0.222 0.000 2.117 152 D HA -0.167 4.511 4.640 0.065 0.000 0.197 152 D C 1.624 177.807 176.300 -0.195 0.000 0.987 152 D CA 1.503 55.416 54.000 -0.146 0.000 0.829 152 D CB -0.290 40.343 40.800 -0.278 0.000 0.961 152 D HN 0.626 nan 8.370 nan 0.000 0.460 153 Y N 1.033 121.293 120.300 -0.066 0.000 2.224 153 Y HA -0.135 4.455 4.550 0.066 0.000 0.289 153 Y C 2.286 178.154 175.900 -0.052 0.000 1.146 153 Y CA 0.752 58.812 58.100 -0.066 0.000 1.182 153 Y CB -0.540 37.867 38.460 -0.089 0.000 0.983 153 Y HN -0.053 nan 8.280 nan 0.000 0.524 154 N N 0.453 119.207 118.700 0.091 0.000 2.142 154 N HA -0.136 4.643 4.740 0.065 0.000 0.186 154 N C 1.794 177.283 175.510 -0.036 0.000 1.023 154 N CA 0.824 53.892 53.050 0.031 0.000 0.852 154 N CB -0.409 38.098 38.487 0.033 0.000 0.998 154 N HN 0.307 nan 8.380 nan 0.000 0.424 155 L N 0.418 121.593 121.223 -0.080 0.000 2.046 155 L HA -0.002 4.376 4.340 0.065 0.000 0.208 155 L C 2.091 178.922 176.870 -0.065 0.000 1.077 155 L CA 1.265 56.003 54.840 -0.171 0.000 0.747 155 L CB -1.048 40.883 42.059 -0.213 0.000 0.896 155 L HN 0.224 nan 8.230 nan 0.000 0.432 156 L N -0.126 121.100 121.223 0.005 0.000 2.012 156 L HA -0.239 4.139 4.340 0.065 0.000 0.210 156 L C 2.181 179.060 176.870 0.015 0.000 1.073 156 L CA 2.358 57.199 54.840 0.002 0.000 0.748 156 L CB -0.980 41.042 42.059 -0.061 0.000 0.891 156 L HN 0.515 nan 8.230 nan 0.000 0.431 157 D N -1.049 119.370 120.400 0.031 0.000 2.097 157 D HA -0.252 4.426 4.640 0.065 0.000 0.195 157 D C 2.171 178.475 176.300 0.006 0.000 0.989 157 D CA 1.525 55.553 54.000 0.047 0.000 0.827 157 D CB -0.192 40.645 40.800 0.060 0.000 0.966 157 D HN 0.318 nan 8.370 nan 0.000 0.456 158 L N 0.007 121.214 121.223 -0.027 0.000 2.079 158 L HA -0.072 4.306 4.340 0.065 0.000 0.210 158 L C 2.105 179.018 176.870 0.071 0.000 1.081 158 L CA 1.404 56.234 54.840 -0.016 0.000 0.752 158 L CB -0.292 41.712 42.059 -0.093 0.000 0.896 158 L HN 0.194 nan 8.230 nan 0.000 0.433 159 L N -1.515 119.711 121.223 0.004 0.000 2.109 159 L HA -0.186 4.193 4.340 0.065 0.000 0.207 159 L C 2.422 179.342 176.870 0.083 0.000 1.086 159 L CA 0.967 55.827 54.840 0.034 0.000 0.760 159 L CB -0.493 41.573 42.059 0.011 0.000 0.910 159 L HN 0.292 nan 8.230 nan 0.000 0.437 160 L N 0.199 121.459 121.223 0.062 0.000 2.046 160 L HA -0.208 4.170 4.340 0.065 0.000 0.208 160 L C 2.554 179.458 176.870 0.058 0.000 1.077 160 L CA 1.415 56.298 54.840 0.071 0.000 0.747 160 L CB -0.555 41.556 42.059 0.088 0.000 0.896 160 L HN 0.327 nan 8.230 nan 0.000 0.432 161 I N -3.384 117.184 120.570 -0.003 0.000 2.546 161 I HA -0.210 3.999 4.170 0.065 0.000 0.255 161 I C 2.134 178.183 176.117 -0.113 0.000 1.163 161 I CA 1.412 62.649 61.300 -0.104 0.000 1.457 161 I CB -0.675 37.132 38.000 -0.322 0.000 1.092 161 I HN 0.182 nan 8.210 nan 0.000 0.434 162 H N 1.038 120.097 119.070 -0.020 0.000 2.502 162 H HA 0.051 4.646 4.556 0.064 0.000 0.283 162 H C 2.021 177.412 175.328 0.104 0.000 1.015 162 H CA 0.997 57.098 56.048 0.087 0.000 1.298 162 H CB 0.122 29.935 29.762 0.086 0.000 1.411 162 H HN 0.310 nan 8.280 nan 0.000 0.556 163 E N 0.139 120.437 120.200 0.164 0.000 2.274 163 E HA -0.066 4.323 4.350 0.065 0.000 0.194 163 E C 2.091 178.754 176.600 0.104 0.000 0.996 163 E CA 0.346 56.824 56.400 0.130 0.000 0.840 163 E CB 0.205 29.968 29.700 0.105 0.000 0.772 163 E HN 0.298 nan 8.360 nan 0.000 0.491 164 V N 1.015 120.982 119.914 0.088 0.000 2.488 164 V HA -0.183 3.976 4.120 0.065 0.000 0.246 164 V C 2.355 178.503 176.094 0.091 0.000 1.046 164 V CA 0.987 63.332 62.300 0.075 0.000 1.053 164 V CB -0.309 31.548 31.823 0.056 0.000 0.679 164 V HN 0.167 nan 8.190 nan 0.000 0.458 165 L N 0.544 121.835 121.223 0.112 0.000 2.072 165 L HA 0.255 4.634 4.340 0.065 0.000 0.205 165 L C 1.251 178.203 176.870 0.136 0.000 1.079 165 L CA 1.996 56.918 54.840 0.137 0.000 0.752 165 L CB -0.254 41.900 42.059 0.158 0.000 0.906 165 L HN 0.208 nan 8.230 nan 0.000 0.436 166 A N -0.110 122.805 122.820 0.158 0.000 2.943 166 A HA 0.601 4.960 4.320 0.065 0.000 0.327 166 A C -2.602 175.059 177.584 0.129 0.000 1.141 166 A CA -1.201 50.923 52.037 0.147 0.000 0.773 166 A CB -0.278 18.840 19.000 0.196 0.000 1.143 166 A HN 0.083 nan 8.150 nan 0.000 0.463 167 P HA 0.265 nan 4.420 nan 0.000 0.262 167 P C 1.204 178.554 177.300 0.083 0.000 1.182 167 P CA 2.102 65.254 63.100 0.086 0.000 0.761 167 P CB 0.768 32.508 31.700 0.067 0.000 0.795 168 G N 2.346 111.196 108.800 0.084 0.000 2.179 168 G HA2 -0.373 3.626 3.960 0.065 0.000 0.260 168 G HA3 -0.373 3.626 3.960 0.065 0.000 0.260 168 G C 1.135 176.095 174.900 0.100 0.000 0.977 168 G CA 0.213 45.360 45.100 0.078 0.000 0.641 168 G HN 0.710 nan 8.290 nan 0.000 0.533 169 C N -1.040 118.338 119.300 0.131 0.000 2.419 169 C HA 0.336 4.835 4.460 0.065 0.000 0.283 169 C C 2.328 177.455 174.990 0.228 0.000 1.373 169 C CA 1.176 60.296 59.018 0.170 0.000 1.781 169 C CB -0.921 26.935 27.740 0.193 0.000 1.886 169 C HN 0.291 nan 8.230 nan 0.000 0.520 170 L N 1.373 122.719 121.223 0.206 0.000 2.558 170 L HA 0.141 4.519 4.340 0.065 0.000 0.225 170 L C 1.823 178.813 176.870 0.201 0.000 1.128 170 L CA 1.282 56.281 54.840 0.265 0.000 0.868 170 L CB -1.029 41.139 42.059 0.181 0.000 1.006 170 L HN 0.261 nan 8.230 nan 0.000 0.454 171 D N 0.091 120.558 120.400 0.111 0.000 2.263 171 D HA -0.107 4.572 4.640 0.065 0.000 0.208 171 D C 2.047 178.328 176.300 -0.032 0.000 0.971 171 D CA 1.189 55.215 54.000 0.042 0.000 0.867 171 D CB 0.190 41.004 40.800 0.024 0.000 0.929 171 D HN 0.296 nan 8.370 nan 0.000 0.492 172 A N -0.637 122.115 122.820 -0.114 0.000 2.238 172 A HA 0.085 4.444 4.320 0.065 0.000 0.208 172 A C 0.128 177.293 177.584 -0.699 0.000 1.177 172 A CA 0.044 51.830 52.037 -0.418 0.000 0.804 172 A CB -0.146 18.512 19.000 -0.570 0.000 0.823 172 A HN 0.052 nan 8.150 nan 0.000 0.482 173 F N -0.833 119.124 119.950 0.012 0.000 2.564 173 F HA 0.368 4.934 4.527 0.066 0.000 0.368 173 F C -2.081 173.726 175.800 0.012 0.000 1.127 173 F CA -2.254 55.752 58.000 0.009 0.000 1.170 173 F CB 1.655 40.665 39.000 0.016 0.000 1.397 173 F HN -0.029 nan 8.300 nan 0.000 0.493 174 P HA -0.152 nan 4.420 nan 0.000 0.215 174 P C 1.798 179.152 177.300 0.090 0.000 1.153 174 P CA 1.507 64.652 63.100 0.076 0.000 0.853 174 P CB 0.377 32.097 31.700 0.033 0.000 0.788 175 L N -1.925 119.355 121.223 0.096 0.000 2.109 175 L HA -0.104 4.275 4.340 0.065 0.000 0.207 175 L C 2.134 179.049 176.870 0.077 0.000 1.086 175 L CA 0.840 55.718 54.840 0.063 0.000 0.760 175 L CB -0.875 41.200 42.059 0.028 0.000 0.910 175 L HN -0.025 nan 8.230 nan 0.000 0.437 176 L N -0.630 120.651 121.223 0.096 0.000 2.156 176 L HA -0.086 4.292 4.340 0.065 0.000 0.208 176 L C 2.667 179.634 176.870 0.160 0.000 1.095 176 L CA 1.389 56.283 54.840 0.089 0.000 0.770 176 L CB -1.191 40.889 42.059 0.036 0.000 0.914 176 L HN 0.128 nan 8.230 nan 0.000 0.439 177 S N -0.108 115.679 115.700 0.145 0.000 2.356 177 S HA -0.138 4.371 4.470 0.065 0.000 0.223 177 S C 2.126 176.783 174.600 0.095 0.000 1.032 177 S CA 1.207 59.477 58.200 0.116 0.000 1.005 177 S CB -0.196 63.063 63.200 0.097 0.000 0.867 177 S HN 0.499 nan 8.310 nan 0.000 0.449 178 A N 0.242 123.115 122.820 0.088 0.000 1.930 178 A HA -0.090 4.269 4.320 0.065 0.000 0.217 178 A C 1.941 179.570 177.584 0.075 0.000 1.175 178 A CA 1.468 53.541 52.037 0.061 0.000 0.627 178 A CB -0.855 18.172 19.000 0.046 0.000 0.815 178 A HN 0.618 nan 8.150 nan 0.000 0.443 179 Y N 0.479 120.760 120.300 -0.033 0.000 2.145 179 Y HA -0.166 4.422 4.550 0.064 0.000 0.286 179 Y C 2.286 178.159 175.900 -0.046 0.000 1.145 179 Y CA 1.964 60.029 58.100 -0.057 0.000 1.148 179 Y CB -0.429 37.999 38.460 -0.053 0.000 0.981 179 Y HN 0.047 nan 8.280 nan 0.000 0.507 180 V N 0.367 120.312 119.914 0.051 0.000 2.332 180 V HA -0.298 3.861 4.120 0.065 0.000 0.248 180 V C 2.578 178.621 176.094 -0.085 0.000 1.055 180 V CA 2.074 64.335 62.300 -0.064 0.000 1.038 180 V CB -1.514 30.333 31.823 0.041 0.000 0.651 180 V HN 0.665 nan 8.190 nan 0.000 0.450 181 G N -0.799 107.981 108.800 -0.033 0.000 2.408 181 G HA2 -0.274 3.725 3.960 0.065 0.000 0.217 181 G HA3 -0.274 3.725 3.960 0.065 0.000 0.217 181 G C 1.717 176.579 174.900 -0.063 0.000 1.150 181 G CA 0.828 45.908 45.100 -0.033 0.000 0.776 181 G HN 0.441 nan 8.290 nan 0.000 0.542 182 R N -0.737 119.709 120.500 -0.090 0.000 2.092 182 R HA 0.054 4.433 4.340 0.065 0.000 0.231 182 R C 2.298 178.514 176.300 -0.139 0.000 1.119 182 R CA 0.831 56.864 56.100 -0.111 0.000 0.970 182 R CB -0.221 30.000 30.300 -0.132 0.000 0.864 182 R HN 0.298 nan 8.270 nan 0.000 0.440 183 L N 0.029 121.117 121.223 -0.224 0.000 2.131 183 L HA 0.028 4.407 4.340 0.065 0.000 0.206 183 L C 2.196 178.999 176.870 -0.113 0.000 1.087 183 L CA 1.489 56.205 54.840 -0.207 0.000 0.767 183 L CB -0.464 41.362 42.059 -0.387 0.000 0.917 183 L HN 0.050 nan 8.230 nan 0.000 0.441 184 S N -0.430 115.208 115.700 -0.102 0.000 2.442 184 S HA -0.099 4.410 4.470 0.065 0.000 0.236 184 S C 1.924 176.505 174.600 -0.031 0.000 1.007 184 S CA 0.942 59.109 58.200 -0.055 0.000 0.965 184 S CB -0.269 62.903 63.200 -0.046 0.000 0.773 184 S HN 0.463 nan 8.310 nan 0.000 0.504 185 A N 0.995 123.795 122.820 -0.033 0.000 2.218 185 A HA 0.185 4.544 4.320 0.065 0.000 0.209 185 A C 0.873 178.456 177.584 -0.001 0.000 1.168 185 A CA -0.134 51.894 52.037 -0.016 0.000 0.804 185 A CB -0.028 18.959 19.000 -0.021 0.000 0.834 185 A HN 0.321 nan 8.150 nan 0.000 0.482 186 R N 0.878 121.381 120.500 0.005 0.000 2.484 186 R HA 0.120 4.498 4.340 0.065 0.000 0.293 186 R C -1.479 174.843 176.300 0.036 0.000 1.023 186 R CA -1.218 54.899 56.100 0.028 0.000 1.037 186 R CB 0.397 30.725 30.300 0.046 0.000 0.951 186 R HN 0.202 nan 8.270 nan 0.000 0.418 187 P HA -0.264 nan 4.420 nan 0.000 0.217 187 P C 0.265 177.596 177.300 0.051 0.000 1.162 187 P CA 1.740 64.863 63.100 0.038 0.000 0.901 187 P CB 0.184 31.904 31.700 0.034 0.000 0.793 188 K N -1.277 119.158 120.400 0.058 0.000 2.103 188 K HA -0.076 4.283 4.320 0.065 0.000 0.204 188 K C 2.181 178.840 176.600 0.098 0.000 1.052 188 K CA 0.690 57.020 56.287 0.072 0.000 0.945 188 K CB -0.684 31.851 32.500 0.059 0.000 0.722 188 K HN 0.033 nan 8.250 nan 0.000 0.443 189 L N 2.124 123.399 121.223 0.087 0.000 2.056 189 L HA -0.114 4.265 4.340 0.065 0.000 0.207 189 L C 2.185 179.111 176.870 0.094 0.000 1.078 189 L CA 1.779 56.682 54.840 0.105 0.000 0.749 189 L CB -0.450 41.663 42.059 0.091 0.000 0.901 189 L HN 0.020 nan 8.230 nan 0.000 0.433 190 K N -0.661 119.771 120.400 0.053 0.000 2.063 190 K HA -0.188 4.171 4.320 0.065 0.000 0.208 190 K C 1.971 178.592 176.600 0.034 0.000 1.048 190 K CA 1.463 57.765 56.287 0.025 0.000 0.928 190 K CB -0.204 32.308 32.500 0.020 0.000 0.713 190 K HN 0.413 nan 8.250 nan 0.000 0.442 191 A N 0.678 123.537 122.820 0.065 0.000 1.902 191 A HA -0.176 4.183 4.320 0.065 0.000 0.217 191 A C 1.996 179.637 177.584 0.096 0.000 1.181 191 A CA 1.419 53.499 52.037 0.071 0.000 0.623 191 A CB -0.796 18.253 19.000 0.083 0.000 0.818 191 A HN 0.529 nan 8.150 nan 0.000 0.443 192 F N 0.554 120.500 119.950 -0.006 0.000 2.113 192 F HA -0.076 4.492 4.527 0.068 0.000 0.297 192 F C 1.822 177.578 175.800 -0.072 0.000 1.103 192 F CA 1.565 59.566 58.000 0.001 0.000 1.248 192 F CB -0.302 38.711 39.000 0.023 0.000 0.999 192 F HN 0.122 nan 8.300 nan 0.000 0.475 193 L N -0.172 120.927 121.223 -0.206 0.000 2.265 193 L HA -0.114 4.265 4.340 0.065 0.000 0.215 193 L C 2.126 178.866 176.870 -0.217 0.000 1.117 193 L CA 0.982 55.523 54.840 -0.498 0.000 0.782 193 L CB -0.845 40.993 42.059 -0.368 0.000 0.914 193 L HN 0.264 nan 8.230 nan 0.000 0.441 194 A N -0.897 121.859 122.820 -0.106 0.000 2.423 194 A HA 0.205 4.564 4.320 0.065 0.000 0.246 194 A C 0.947 178.512 177.584 -0.032 0.000 1.278 194 A CA -0.017 52.001 52.037 -0.031 0.000 0.903 194 A CB -0.113 18.879 19.000 -0.013 0.000 0.997 194 A HN 0.322 nan 8.150 nan 0.000 0.510 195 S N -0.845 114.806 115.700 -0.082 0.000 2.616 195 S HA 0.499 5.008 4.470 0.065 0.000 0.277 195 S C -1.879 172.689 174.600 -0.054 0.000 1.234 195 S CA -1.159 57.002 58.200 -0.065 0.000 1.028 195 S CB 1.364 64.512 63.200 -0.086 0.000 0.988 195 S HN -0.002 nan 8.310 nan 0.000 0.522 196 P HA -0.198 nan 4.420 nan 0.000 0.216 196 P C 1.357 178.639 177.300 -0.029 0.000 1.150 196 P CA 1.691 64.777 63.100 -0.023 0.000 0.843 196 P CB -0.136 31.556 31.700 -0.014 0.000 0.787 197 E N -1.939 118.242 120.200 -0.032 0.000 2.338 197 E HA -0.227 4.162 4.350 0.065 0.000 0.197 197 E C 1.751 178.341 176.600 -0.017 0.000 1.007 197 E CA 0.829 57.230 56.400 0.001 0.000 0.849 197 E CB -0.814 28.923 29.700 0.062 0.000 0.774 197 E HN 0.327 nan 8.360 nan 0.000 0.506 198 Y N 1.008 121.137 120.300 -0.284 0.000 2.284 198 Y HA 0.052 4.640 4.550 0.063 0.000 0.293 198 Y C 2.210 178.029 175.900 -0.136 0.000 1.140 198 Y CA 0.684 58.609 58.100 -0.292 0.000 1.153 198 Y CB -0.069 37.996 38.460 -0.657 0.000 1.114 198 Y HN -0.135 nan 8.280 nan 0.000 0.521 199 V N 1.656 121.562 119.914 -0.012 0.000 2.324 199 V HA -0.324 3.835 4.120 0.065 0.000 0.250 199 V C 1.284 177.319 176.094 -0.099 0.000 1.060 199 V CA 2.260 64.537 62.300 -0.040 0.000 1.042 199 V CB -0.681 31.162 31.823 0.033 0.000 0.650 199 V HN 0.472 nan 8.190 nan 0.000 0.450 200 N N -0.189 118.465 118.700 -0.076 0.000 2.383 200 N HA 0.119 4.898 4.740 0.065 0.000 0.192 200 N C -0.102 175.367 175.510 -0.067 0.000 1.141 200 N CA 0.170 53.184 53.050 -0.059 0.000 0.851 200 N CB 0.135 38.602 38.487 -0.032 0.000 0.976 200 N HN 0.277 nan 8.380 nan 0.000 0.465 201 L N 2.144 123.302 121.223 -0.108 0.000 2.309 201 L HA 0.442 4.821 4.340 0.065 0.000 0.282 201 L C -1.965 174.839 176.870 -0.110 0.000 1.036 201 L CA -2.252 52.537 54.840 -0.085 0.000 0.806 201 L CB 1.238 43.250 42.059 -0.078 0.000 1.220 201 L HN -0.064 nan 8.230 nan 0.000 0.429 202 P HA 0.170 nan 4.420 nan 0.000 0.272 202 P C 0.989 178.248 177.300 -0.068 0.000 1.230 202 P CA -0.101 62.953 63.100 -0.076 0.000 0.788 202 P CB 1.074 32.736 31.700 -0.063 0.000 0.949 203 I N -0.261 120.271 120.570 -0.064 0.000 2.233 203 I HA -0.102 4.106 4.170 0.065 0.000 0.243 203 I C 1.201 177.335 176.117 0.027 0.000 1.093 203 I CA 1.342 62.628 61.300 -0.024 0.000 1.380 203 I CB -0.311 37.685 38.000 -0.006 0.000 1.067 203 I HN 0.352 nan 8.210 nan 0.000 0.413 204 N N -0.092 118.597 118.700 -0.019 0.000 2.545 204 N HA 0.244 5.023 4.740 0.065 0.000 0.289 204 N C 0.673 176.171 175.510 -0.020 0.000 1.279 204 N CA -0.061 52.987 53.050 -0.004 0.000 0.824 204 N CB 1.174 39.525 38.487 -0.228 0.000 1.395 204 N HN -0.010 nan 8.380 nan 0.000 0.526 205 G N -0.079 108.769 108.800 0.079 0.000 2.534 205 G HA2 -0.178 3.820 3.960 0.065 0.000 0.217 205 G HA3 -0.178 3.820 3.960 0.065 0.000 0.217 205 G C 0.705 175.590 174.900 -0.024 0.000 1.128 205 G CA 0.415 45.524 45.100 0.015 0.000 0.784 205 G HN 0.654 nan 8.290 nan 0.000 0.542 206 N N -0.777 117.878 118.700 -0.075 0.000 2.234 206 N HA 0.233 5.012 4.740 0.065 0.000 0.227 206 N C 1.252 176.659 175.510 -0.170 0.000 1.151 206 N CA 0.088 53.072 53.050 -0.110 0.000 0.865 206 N CB 0.060 38.479 38.487 -0.115 0.000 1.066 206 N HN 0.302 nan 8.380 nan 0.000 0.515 207 G N 0.283 108.978 108.800 -0.175 0.000 2.148 207 G HA2 -0.299 3.700 3.960 0.065 0.000 0.254 207 G HA3 -0.299 3.700 3.960 0.065 0.000 0.254 207 G C -0.493 174.247 174.900 -0.267 0.000 0.981 207 G CA 0.297 45.291 45.100 -0.177 0.000 0.670 207 G HN 0.498 nan 8.290 nan 0.000 0.528 208 K N 0.256 120.419 120.400 -0.396 0.000 2.221 208 K HA 0.652 5.011 4.320 0.065 0.000 0.258 208 K C 0.286 176.584 176.600 -0.504 0.000 0.944 208 K CA -0.601 55.306 56.287 -0.633 0.000 0.823 208 K CB 1.558 33.428 32.500 -1.049 0.000 1.113 208 K HN 0.609 nan 8.250 nan 0.000 0.431 209 Q N 0.000 119.572 119.800 -0.380 0.000 2.315 209 Q HA 0.000 4.379 4.340 0.065 0.000 0.214 209 Q CA 0.000 55.723 55.803 -0.133 0.000 1.022 209 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481