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 1pl3_1_B DATA FIRST_RESID 2 DATA SEQUENCE SASQFTDPTT GFQFTGITDP VHDVTYGFVF PPLATSGAQS TEFIGEVVAP DATA SEQUENCE IASKWIGIAL GGAHNNDLLL VAWANGNQIV SSTRWATGYV QPTAYTGTAT DATA SEQUENCE LTTLPETTIN STHWKWVFRC QGCTEWNNGG GIDVTSQGVL AWAFSNVAVD DATA SEQUENCE DPSDPQSTFS EHTDFGFFGI DYSTAHSANY QNYLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.692 174.600 0.153 0.000 1.055 2 S CA 0.000 58.294 58.200 0.157 0.000 1.107 2 S CB 0.000 63.259 63.200 0.098 0.000 0.593 3 A N 2.344 125.290 122.820 0.211 0.000 2.386 3 A HA 0.816 5.137 4.320 0.001 0.000 0.248 3 A C 0.493 178.170 177.584 0.156 0.000 1.082 3 A CA 0.043 52.196 52.037 0.193 0.000 0.789 3 A CB 0.151 19.335 19.000 0.308 0.000 1.025 3 A HN 1.428 nan 8.150 nan 0.000 0.490 4 S N 0.818 116.628 115.700 0.183 0.000 2.638 4 S HA 0.568 5.039 4.470 0.001 0.000 0.274 4 S C -0.890 173.871 174.600 0.268 0.000 1.157 4 S CA -0.899 57.410 58.200 0.180 0.000 0.826 4 S CB 0.918 64.201 63.200 0.138 0.000 1.139 4 S HN 0.726 nan 8.310 nan 0.000 0.474 5 Q N 0.512 120.437 119.800 0.209 0.000 2.327 5 Q HA 0.617 4.957 4.340 0.001 0.000 0.254 5 Q C -0.904 175.259 176.000 0.271 0.000 0.952 5 Q CA -0.187 55.728 55.803 0.188 0.000 0.884 5 Q CB 0.609 29.412 28.738 0.108 0.000 1.224 5 Q HN 0.638 nan 8.270 nan 0.000 0.422 6 F N -2.151 117.871 119.950 0.119 0.000 2.686 6 F HA 0.636 5.163 4.527 0.000 0.000 0.311 6 F C -1.030 174.845 175.800 0.125 0.000 1.128 6 F CA -1.030 57.028 58.000 0.097 0.000 0.946 6 F CB 1.349 40.392 39.000 0.073 0.000 1.336 6 F HN 0.181 nan 8.300 nan 0.000 0.457 7 T N 1.261 115.933 114.554 0.196 0.000 2.823 7 T HA 0.203 4.553 4.350 0.001 0.000 0.279 7 T C -1.304 173.531 174.700 0.225 0.000 0.998 7 T CA -0.493 61.661 62.100 0.090 0.000 0.994 7 T CB 1.204 70.110 68.868 0.064 0.000 0.960 7 T HN 0.720 nan 8.240 nan 0.000 0.448 8 D N 4.141 124.649 120.400 0.180 0.000 2.339 8 D HA 0.087 4.728 4.640 0.001 0.000 0.256 8 D C -1.267 175.066 176.300 0.055 0.000 1.214 8 D CA -1.846 52.263 54.000 0.183 0.000 0.877 8 D CB 1.576 42.481 40.800 0.174 0.000 1.111 8 D HN 0.171 nan 8.370 nan 0.000 0.478 9 P HA -0.095 nan 4.420 nan 0.000 0.218 9 P C 1.172 178.452 177.300 -0.032 0.000 1.149 9 P CA 0.892 63.994 63.100 0.002 0.000 0.817 9 P CB 0.309 32.003 31.700 -0.010 0.000 0.785 10 T N -0.694 113.822 114.554 -0.062 0.000 2.894 10 T HA -0.055 4.296 4.350 0.001 0.000 0.258 10 T C 1.800 176.429 174.700 -0.118 0.000 1.043 10 T CA 2.132 64.181 62.100 -0.086 0.000 1.141 10 T CB -0.782 68.025 68.868 -0.100 0.000 0.873 10 T HN 0.330 nan 8.240 nan 0.000 0.449 11 T N -1.482 112.957 114.554 -0.191 0.000 3.014 11 T HA 0.397 4.747 4.350 0.001 0.000 0.250 11 T C 1.915 176.533 174.700 -0.137 0.000 1.060 11 T CA 0.831 62.743 62.100 -0.312 0.000 1.040 11 T CB -0.065 68.300 68.868 -0.839 0.000 0.971 11 T HN 0.468 nan 8.240 nan 0.000 0.497 12 G N 1.379 110.145 108.800 -0.057 0.000 2.175 12 G HA2 -0.236 3.724 3.960 0.001 0.000 0.265 12 G HA3 -0.236 3.724 3.960 0.001 0.000 0.265 12 G C -0.096 174.842 174.900 0.063 0.000 0.979 12 G CA 0.082 45.199 45.100 0.029 0.000 0.663 12 G HN 0.509 nan 8.290 nan 0.000 0.533 13 F N 1.180 120.888 119.950 -0.403 0.000 2.529 13 F HA 0.374 4.902 4.527 0.000 0.000 0.365 13 F C 1.205 176.571 175.800 -0.723 0.000 1.102 13 F CA -0.637 56.821 58.000 -0.905 0.000 1.271 13 F CB 0.554 38.769 39.000 -1.307 0.000 1.120 13 F HN 0.192 nan 8.300 nan 0.000 0.579 14 Q N 2.871 122.399 119.800 -0.454 0.000 2.278 14 Q HA 0.480 4.820 4.340 0.001 0.000 0.257 14 Q C -1.230 174.417 176.000 -0.588 0.000 0.928 14 Q CA -0.303 55.293 55.803 -0.345 0.000 0.932 14 Q CB 1.420 30.103 28.738 -0.092 0.000 1.221 14 Q HN 0.403 nan 8.270 nan 0.000 0.434 15 F N -0.204 119.479 119.950 -0.447 0.000 2.618 15 F HA 0.518 5.046 4.527 0.001 0.000 0.332 15 F C 0.249 175.842 175.800 -0.345 0.000 1.061 15 F CA -0.760 56.965 58.000 -0.459 0.000 0.974 15 F CB 2.179 40.688 39.000 -0.819 0.000 1.310 15 F HN 0.209 nan 8.300 nan 0.000 0.491 16 T N 0.597 115.285 114.554 0.225 0.000 2.812 16 T HA 0.742 5.093 4.350 0.001 0.000 0.282 16 T C -0.124 174.898 174.700 0.537 0.000 0.990 16 T CA -0.556 61.736 62.100 0.319 0.000 0.960 16 T CB 1.408 70.456 68.868 0.299 0.000 0.948 16 T HN 1.008 nan 8.240 nan 0.000 0.438 17 G N 2.060 111.200 108.800 0.568 0.000 2.392 17 G HA2 0.569 4.529 3.960 0.001 0.000 0.260 17 G HA3 0.569 4.529 3.960 0.001 0.000 0.260 17 G C -1.974 173.012 174.900 0.144 0.000 1.226 17 G CA -0.392 44.995 45.100 0.477 0.000 0.913 17 G HN 0.957 nan 8.290 nan 0.000 0.483 18 I N -3.071 117.408 120.570 -0.152 0.000 3.102 18 I HA 0.831 5.002 4.170 0.001 0.000 0.310 18 I C -0.803 175.136 176.117 -0.297 0.000 1.246 18 I CA -0.987 60.149 61.300 -0.274 0.000 0.979 18 I CB 2.201 39.949 38.000 -0.421 0.000 1.267 18 I HN 0.409 nan 8.210 nan 0.000 0.451 19 T N 1.634 116.018 114.554 -0.283 0.000 2.786 19 T HA 0.287 4.637 4.350 0.001 0.000 0.283 19 T C -0.933 173.647 174.700 -0.200 0.000 0.992 19 T CA -0.077 61.857 62.100 -0.276 0.000 0.954 19 T CB 0.743 69.430 68.868 -0.302 0.000 0.934 19 T HN 0.804 nan 8.240 nan 0.000 0.440 20 D N 5.004 125.274 120.400 -0.216 0.000 2.358 20 D HA 0.116 4.756 4.640 0.001 0.000 0.258 20 D C -1.001 175.174 176.300 -0.209 0.000 1.223 20 D CA -1.830 52.043 54.000 -0.211 0.000 0.886 20 D CB 1.126 41.645 40.800 -0.467 0.000 1.120 20 D HN 0.135 nan 8.370 nan 0.000 0.482 21 P HA -0.106 nan 4.420 nan 0.000 0.229 21 P C 1.277 178.443 177.300 -0.224 0.000 1.160 21 P CA 0.250 63.253 63.100 -0.162 0.000 0.777 21 P CB 0.346 31.980 31.700 -0.110 0.000 0.814 22 V N 0.500 120.235 119.914 -0.298 0.000 2.323 22 V HA -0.150 3.970 4.120 0.001 0.000 0.244 22 V C 2.332 177.991 176.094 -0.725 0.000 1.041 22 V CA 1.753 63.749 62.300 -0.506 0.000 1.025 22 V CB -1.307 30.140 31.823 -0.626 0.000 0.656 22 V HN 0.238 nan 8.190 nan 0.000 0.451 23 H N -1.290 117.543 119.070 -0.395 0.000 2.705 23 H HA 0.183 4.739 4.556 0.001 0.000 0.269 23 H C 0.202 175.331 175.328 -0.331 0.000 0.998 23 H CA 0.277 56.034 56.048 -0.484 0.000 1.193 23 H CB 0.356 29.556 29.762 -0.937 0.000 1.485 23 H HN 0.395 nan 8.280 nan 0.000 0.521 24 D N 1.002 121.259 120.400 -0.237 0.000 2.746 24 D HA -0.131 4.509 4.640 0.001 0.000 0.236 24 D C -0.293 175.863 176.300 -0.240 0.000 1.129 24 D CA 0.308 54.183 54.000 -0.207 0.000 0.691 24 D CB -1.498 39.216 40.800 -0.144 0.000 1.077 24 D HN 0.102 nan 8.370 nan 0.000 0.432 25 V N 0.646 120.361 119.914 -0.332 0.000 2.439 25 V HA 0.333 4.453 4.120 0.001 0.000 0.282 25 V C 0.974 176.721 176.094 -0.578 0.000 1.039 25 V CA -0.171 61.829 62.300 -0.499 0.000 0.913 25 V CB 2.038 33.493 31.823 -0.613 0.000 0.983 25 V HN 0.022 nan 8.190 nan 0.000 0.460 26 T N 4.876 119.076 114.554 -0.590 0.000 2.799 26 T HA 0.599 4.949 4.350 0.001 0.000 0.286 26 T C -0.960 173.370 174.700 -0.616 0.000 0.973 26 T CA -0.009 61.772 62.100 -0.531 0.000 1.035 26 T CB 0.416 69.001 68.868 -0.471 0.000 0.932 26 T HN 0.459 nan 8.240 nan 0.000 0.469 27 Y N 0.834 120.998 120.300 -0.226 0.000 2.341 27 Y HA 0.640 5.190 4.550 0.001 0.000 0.338 27 Y C 0.626 176.492 175.900 -0.056 0.000 0.965 27 Y CA -1.004 57.033 58.100 -0.105 0.000 1.108 27 Y CB 2.039 40.593 38.460 0.157 0.000 1.180 27 Y HN 0.811 nan 8.280 nan 0.000 0.458 28 G N 2.488 111.126 108.800 -0.269 0.000 2.638 28 G HA2 0.728 4.688 3.960 0.001 0.000 0.302 28 G HA3 0.728 4.688 3.960 0.001 0.000 0.302 28 G C -1.951 172.548 174.900 -0.669 0.000 1.365 28 G CA -0.691 44.256 45.100 -0.256 0.000 0.987 28 G HN 0.336 nan 8.290 nan 0.000 0.495 29 F N 0.398 120.533 119.950 0.308 0.000 2.578 29 F HA 0.720 5.247 4.527 0.001 0.000 0.311 29 F C -0.181 175.816 175.800 0.328 0.000 1.094 29 F CA -1.078 57.090 58.000 0.280 0.000 0.923 29 F CB 2.709 41.852 39.000 0.238 0.000 1.230 29 F HN 0.436 nan 8.300 nan 0.000 0.450 30 V N 3.678 123.771 119.914 0.299 0.000 2.888 30 V HA 0.661 4.781 4.120 0.001 0.000 0.309 30 V C -1.777 174.363 176.094 0.077 0.000 1.114 30 V CA -0.778 61.670 62.300 0.246 0.000 0.940 30 V CB 1.962 33.881 31.823 0.159 0.000 1.021 30 V HN 0.585 nan 8.190 nan 0.000 0.426 31 F N 5.730 125.760 119.950 0.134 0.000 2.556 31 F HA 0.766 5.293 4.527 0.000 0.000 0.327 31 F C -2.072 173.606 175.800 -0.202 0.000 1.059 31 F CA -2.352 55.616 58.000 -0.054 0.000 0.953 31 F CB 1.859 40.653 39.000 -0.343 0.000 1.227 31 F HN 0.338 nan 8.300 nan 0.000 0.478 32 P HA 0.137 nan 4.420 nan 0.000 0.271 32 P C -2.647 174.687 177.300 0.057 0.000 1.244 32 P CA -1.151 61.679 63.100 -0.449 0.000 0.793 32 P CB -0.207 31.165 31.700 -0.547 0.000 0.984 33 P HA 0.025 nan 4.420 nan 0.000 0.265 33 P C -0.132 177.102 177.300 -0.109 0.000 1.187 33 P CA 0.430 63.523 63.100 -0.012 0.000 0.766 33 P CB 0.135 31.816 31.700 -0.032 0.000 0.820 34 L N 1.920 122.960 121.223 -0.306 0.000 2.540 34 L HA 0.134 4.475 4.340 0.001 0.000 0.276 34 L C 0.947 177.708 176.870 -0.182 0.000 1.212 34 L CA 0.099 54.707 54.840 -0.387 0.000 0.893 34 L CB -0.035 41.758 42.059 -0.442 0.000 1.138 34 L HN 0.411 nan 8.230 nan 0.000 0.491 35 A N 2.286 125.024 122.820 -0.136 0.000 2.295 35 A HA 0.600 4.920 4.320 0.001 0.000 0.318 35 A C 0.674 178.209 177.584 -0.082 0.000 1.134 35 A CA 0.072 52.058 52.037 -0.086 0.000 0.827 35 A CB 0.991 19.954 19.000 -0.061 0.000 1.136 35 A HN 0.848 nan 8.150 nan 0.000 0.493 36 T N -2.777 111.739 114.554 -0.062 0.000 3.028 36 T HA 0.080 4.430 4.350 0.001 0.000 0.250 36 T C 1.346 176.022 174.700 -0.039 0.000 0.979 36 T CA 0.999 63.067 62.100 -0.053 0.000 1.004 36 T CB -0.010 68.829 68.868 -0.049 0.000 1.120 36 T HN 0.362 nan 8.240 nan 0.000 0.482 37 S N 0.912 116.592 115.700 -0.034 0.000 2.575 37 S HA 0.532 5.002 4.470 0.001 0.000 0.215 37 S C 0.848 175.434 174.600 -0.024 0.000 0.966 37 S CA -0.027 58.157 58.200 -0.026 0.000 0.911 37 S CB 0.157 63.343 63.200 -0.022 0.000 0.780 37 S HN 0.861 nan 8.310 nan 0.000 0.514 38 G N 0.279 109.062 108.800 -0.028 0.000 2.642 38 G HA2 0.685 4.645 3.960 0.001 0.000 0.293 38 G HA3 0.685 4.645 3.960 0.001 0.000 0.293 38 G C -0.774 174.109 174.900 -0.028 0.000 1.341 38 G CA -0.586 44.500 45.100 -0.024 0.000 0.916 38 G HN 0.291 nan 8.290 nan 0.000 0.474 39 A N 0.401 123.208 122.820 -0.022 0.000 2.466 39 A HA 0.496 4.816 4.320 0.001 0.000 0.238 39 A C 0.610 178.179 177.584 -0.024 0.000 1.074 39 A CA -0.182 51.840 52.037 -0.024 0.000 0.774 39 A CB 0.166 19.156 19.000 -0.017 0.000 1.015 39 A HN 0.557 nan 8.150 nan 0.000 0.498 40 Q N 0.975 120.758 119.800 -0.029 0.000 2.395 40 Q HA 0.108 4.449 4.340 0.001 0.000 0.271 40 Q C 0.762 176.765 176.000 0.005 0.000 1.026 40 Q CA 0.222 56.013 55.803 -0.020 0.000 0.900 40 Q CB 0.423 29.146 28.738 -0.025 0.000 1.266 40 Q HN 0.798 nan 8.270 nan 0.000 0.430 41 S N 0.558 116.269 115.700 0.018 0.000 2.563 41 S HA 0.001 4.471 4.470 0.001 0.000 0.284 41 S C 0.888 175.535 174.600 0.078 0.000 1.331 41 S CA 0.395 58.616 58.200 0.036 0.000 1.047 41 S CB 0.318 63.523 63.200 0.009 0.000 0.859 41 S HN 0.671 nan 8.310 nan 0.000 0.514 42 T N 0.512 115.118 114.554 0.088 0.000 3.145 42 T HA 0.268 4.619 4.350 0.001 0.000 0.255 42 T C 0.286 175.091 174.700 0.176 0.000 1.039 42 T CA -0.167 62.009 62.100 0.127 0.000 0.928 42 T CB -0.441 68.491 68.868 0.107 0.000 1.029 42 T HN 0.801 nan 8.240 nan 0.000 0.554 43 E N 0.890 121.181 120.200 0.152 0.000 2.299 43 E HA 0.697 5.047 4.350 0.001 0.000 0.260 43 E C -0.750 175.958 176.600 0.180 0.000 0.944 43 E CA -1.337 55.136 56.400 0.122 0.000 0.815 43 E CB 1.496 31.253 29.700 0.095 0.000 1.252 43 E HN 0.358 nan 8.360 nan 0.000 0.418 44 F N -1.507 118.483 119.950 0.068 0.000 2.741 44 F HA 0.618 5.145 4.527 0.000 0.000 0.313 44 F C -1.809 174.030 175.800 0.065 0.000 1.153 44 F CA -1.315 56.627 58.000 -0.096 0.000 0.931 44 F CB 0.918 39.454 39.000 -0.774 0.000 1.335 44 F HN 0.354 nan 8.300 nan 0.000 0.460 45 I N 1.176 121.875 120.570 0.215 0.000 2.474 45 I HA 0.770 4.940 4.170 0.001 0.000 0.294 45 I C 0.134 176.182 176.117 -0.115 0.000 1.005 45 I CA -0.746 60.499 61.300 -0.092 0.000 1.113 45 I CB 1.896 39.840 38.000 -0.094 0.000 1.289 45 I HN 0.981 nan 8.210 nan 0.000 0.436 46 G N 3.913 112.164 108.800 -0.916 0.000 2.680 46 G HA2 0.760 4.720 3.960 0.001 0.000 0.290 46 G HA3 0.760 4.720 3.960 0.001 0.000 0.290 46 G C -1.727 172.391 174.900 -1.303 0.000 1.355 46 G CA -0.432 43.979 45.100 -1.149 0.000 0.903 46 G HN 0.651 nan 8.290 nan 0.000 0.474 47 E N -1.486 118.143 120.200 -0.953 0.000 2.356 47 E HA 0.626 4.977 4.350 0.001 0.000 0.275 47 E C -1.789 174.637 176.600 -0.290 0.000 0.904 47 E CA -0.944 55.102 56.400 -0.591 0.000 0.757 47 E CB 2.533 31.805 29.700 -0.714 0.000 1.232 47 E HN 0.324 nan 8.360 nan 0.000 0.442 48 V N 2.376 122.265 119.914 -0.041 0.000 2.444 48 V HA 0.349 4.469 4.120 0.001 0.000 0.294 48 V C -0.744 175.212 176.094 -0.231 0.000 1.022 48 V CA -0.801 61.423 62.300 -0.126 0.000 0.850 48 V CB 1.700 33.611 31.823 0.147 0.000 0.992 48 V HN 0.639 nan 8.190 nan 0.000 0.426 49 V N 4.198 123.883 119.914 -0.383 0.000 2.313 49 V HA 0.823 4.943 4.120 0.001 0.000 0.278 49 V C 0.298 176.137 176.094 -0.425 0.000 1.017 49 V CA -0.421 61.680 62.300 -0.331 0.000 0.823 49 V CB 1.255 32.921 31.823 -0.262 0.000 1.010 49 V HN 0.950 nan 8.190 nan 0.000 0.443 50 A N 7.038 129.520 122.820 -0.563 0.000 2.356 50 A HA 0.935 5.256 4.320 0.001 0.000 0.310 50 A C -2.935 174.338 177.584 -0.519 0.000 1.075 50 A CA -2.008 49.612 52.037 -0.695 0.000 0.746 50 A CB 1.684 19.855 19.000 -1.382 0.000 1.221 50 A HN 0.586 nan 8.150 nan 0.000 0.443 51 P HA 0.085 nan 4.420 nan 0.000 0.267 51 P C 1.077 178.249 177.300 -0.213 0.000 1.200 51 P CA -0.116 62.687 63.100 -0.494 0.000 0.772 51 P CB 0.318 31.817 31.700 -0.336 0.000 0.855 52 I N 0.457 120.962 120.570 -0.107 0.000 2.454 52 I HA -0.194 3.977 4.170 0.001 0.000 0.254 52 I C 1.855 178.051 176.117 0.131 0.000 1.156 52 I CA 1.610 62.991 61.300 0.135 0.000 1.433 52 I CB -1.158 36.897 38.000 0.092 0.000 1.082 52 I HN 0.196 nan 8.210 nan 0.000 0.432 53 A N 0.816 123.671 122.820 0.058 0.000 2.131 53 A HA -0.053 4.268 4.320 0.001 0.000 0.220 53 A C 1.575 179.218 177.584 0.099 0.000 1.158 53 A CA 1.073 53.157 52.037 0.079 0.000 0.665 53 A CB -0.820 18.229 19.000 0.081 0.000 0.795 53 A HN 0.507 nan 8.150 nan 0.000 0.460 54 S N 0.973 116.753 115.700 0.133 0.000 2.437 54 S HA 0.196 4.667 4.470 0.001 0.000 0.304 54 S C 0.883 175.560 174.600 0.128 0.000 1.167 54 S CA -0.413 57.807 58.200 0.034 0.000 1.106 54 S CB 0.828 64.079 63.200 0.086 0.000 1.099 54 S HN 0.332 nan 8.310 nan 0.000 0.524 55 K N 2.060 122.363 120.400 -0.161 0.000 2.211 55 K HA 0.102 4.423 4.320 0.001 0.000 0.201 55 K C 0.585 177.220 176.600 0.058 0.000 1.052 55 K CA 0.612 56.866 56.287 -0.055 0.000 0.973 55 K CB 0.256 32.676 32.500 -0.134 0.000 0.766 55 K HN 0.872 nan 8.250 nan 0.000 0.466 56 W N -0.113 121.084 121.300 -0.172 0.000 3.167 56 W HA 0.530 5.190 4.660 0.001 0.000 0.324 56 W C -1.426 175.103 176.519 0.016 0.000 1.230 56 W CA -0.914 56.401 57.345 -0.050 0.000 1.184 56 W CB 0.759 30.035 29.460 -0.306 0.000 1.414 56 W HN -0.391 nan 8.180 nan 0.000 0.551 57 I N 2.353 123.312 120.570 0.649 0.000 2.608 57 I HA 0.626 4.796 4.170 0.001 0.000 0.295 57 I C 0.252 176.802 176.117 0.721 0.000 1.049 57 I CA -0.573 61.072 61.300 0.574 0.000 1.063 57 I CB 1.562 39.870 38.000 0.515 0.000 1.248 57 I HN 0.677 nan 8.210 nan 0.000 0.424 58 G N 5.706 114.940 108.800 0.723 0.000 2.482 58 G HA2 0.792 4.752 3.960 0.001 0.000 0.317 58 G HA3 0.792 4.752 3.960 0.001 0.000 0.317 58 G C -1.148 174.069 174.900 0.529 0.000 1.241 58 G CA -0.439 45.015 45.100 0.590 0.000 0.967 58 G HN 0.424 nan 8.290 nan 0.000 0.482 59 I N 1.386 122.222 120.570 0.444 0.000 2.389 59 I HA 0.482 4.652 4.170 0.001 0.000 0.288 59 I C 0.315 176.572 176.117 0.234 0.000 0.999 59 I CA -0.835 60.716 61.300 0.418 0.000 1.129 59 I CB 2.144 40.503 38.000 0.599 0.000 1.288 59 I HN 0.540 nan 8.210 nan 0.000 0.444 60 A N 7.053 129.940 122.820 0.112 0.000 2.253 60 A HA 0.538 4.858 4.320 0.001 0.000 0.316 60 A C 0.631 178.216 177.584 0.002 0.000 1.327 60 A CA -0.421 51.605 52.037 -0.017 0.000 0.917 60 A CB 0.398 19.342 19.000 -0.094 0.000 1.162 60 A HN 0.891 nan 8.150 nan 0.000 0.535 61 L N 2.434 123.673 121.223 0.026 0.000 2.478 61 L HA 0.059 4.400 4.340 0.001 0.000 0.223 61 L C 1.939 178.963 176.870 0.256 0.000 1.140 61 L CA 1.133 56.077 54.840 0.173 0.000 0.842 61 L CB 0.214 42.485 42.059 0.355 0.000 0.953 61 L HN 0.827 nan 8.230 nan 0.000 0.452 62 G N -1.742 107.156 108.800 0.164 0.000 3.519 62 G HA2 0.332 4.293 3.960 0.001 0.000 0.269 62 G HA3 0.332 4.293 3.960 0.001 0.000 0.269 62 G C 1.087 176.029 174.900 0.070 0.000 1.028 62 G CA 0.336 45.572 45.100 0.227 0.000 0.809 62 G HN 0.321 nan 8.290 nan 0.000 0.521 63 G N -0.979 107.829 108.800 0.013 0.000 2.176 63 G HA2 0.230 4.190 3.960 0.001 0.000 0.252 63 G HA3 0.230 4.190 3.960 0.001 0.000 0.252 63 G C 0.246 175.201 174.900 0.092 0.000 1.024 63 G CA 0.384 45.511 45.100 0.044 0.000 0.755 63 G HN 1.624 nan 8.290 nan 0.000 0.507 64 A N -1.908 120.898 122.820 -0.024 0.000 2.572 64 A HA 0.798 5.119 4.320 0.001 0.000 0.295 64 A C 0.296 177.800 177.584 -0.134 0.000 1.072 64 A CA 0.685 52.700 52.037 -0.037 0.000 0.691 64 A CB 0.625 19.596 19.000 -0.047 0.000 1.291 64 A HN 0.908 nan 8.150 nan 0.000 0.404 65 H N 1.387 120.353 119.070 -0.174 0.000 2.321 65 H HA -0.016 4.540 4.556 0.001 0.000 0.300 65 H C 0.473 175.604 175.328 -0.328 0.000 1.087 65 H CA 2.421 58.356 56.048 -0.189 0.000 1.319 65 H CB 0.189 29.903 29.762 -0.079 0.000 1.379 65 H HN 0.587 nan 8.280 nan 0.000 0.501 66 N N 0.689 119.222 118.700 -0.279 0.000 2.456 66 N HA 0.068 4.808 4.740 0.001 0.000 0.296 66 N C -0.614 174.622 175.510 -0.456 0.000 1.102 66 N CA -0.247 52.588 53.050 -0.358 0.000 0.924 66 N CB 1.394 39.692 38.487 -0.315 0.000 1.186 66 N HN 0.372 nan 8.380 nan 0.000 0.492 67 N N 1.045 119.359 118.700 -0.644 0.000 2.754 67 N HA -0.162 4.578 4.740 0.001 0.000 0.248 67 N C -1.260 173.754 175.510 -0.827 0.000 1.093 67 N CA 1.200 53.930 53.050 -0.534 0.000 0.699 67 N CB -1.059 37.426 38.487 -0.004 0.000 1.016 67 N HN 0.774 nan 8.380 nan 0.000 0.552 68 D N -1.631 117.804 120.400 -1.607 0.000 2.655 68 D HA 0.283 4.924 4.640 0.001 0.000 0.229 68 D C -0.316 174.941 176.300 -1.737 0.000 1.229 68 D CA -0.781 52.303 54.000 -1.527 0.000 0.807 68 D CB 0.530 40.917 40.800 -0.688 0.000 1.514 68 D HN -0.032 nan 8.370 nan 0.000 0.444 69 L N 0.494 120.600 121.223 -1.862 0.000 2.462 69 L HA 0.314 4.654 4.340 0.001 0.000 0.272 69 L C -0.878 175.661 176.870 -0.552 0.000 1.166 69 L CA 0.285 54.480 54.840 -1.074 0.000 0.880 69 L CB -0.165 41.131 42.059 -1.272 0.000 1.142 69 L HN 0.379 nan 8.230 nan 0.000 0.473 70 L N 6.309 127.338 121.223 -0.324 0.000 2.334 70 L HA 0.533 4.874 4.340 0.001 0.000 0.276 70 L C -0.764 176.110 176.870 0.007 0.000 1.014 70 L CA -0.750 54.017 54.840 -0.121 0.000 0.815 70 L CB 1.531 43.517 42.059 -0.121 0.000 1.268 70 L HN 0.492 nan 8.230 nan 0.000 0.428 71 L N 3.585 124.879 121.223 0.119 0.000 2.313 71 L HA 0.686 5.026 4.340 0.001 0.000 0.283 71 L C -0.721 176.269 176.870 0.200 0.000 1.013 71 L CA -0.805 54.132 54.840 0.162 0.000 0.816 71 L CB 1.988 44.177 42.059 0.217 0.000 1.236 71 L HN 0.279 nan 8.230 nan 0.000 0.419 72 V N 1.976 121.950 119.914 0.101 0.000 2.656 72 V HA 0.915 5.035 4.120 0.001 0.000 0.307 72 V C -0.176 175.817 176.094 -0.169 0.000 1.051 72 V CA -0.452 61.899 62.300 0.085 0.000 0.893 72 V CB 1.750 33.626 31.823 0.089 0.000 0.999 72 V HN 0.911 nan 8.190 nan 0.000 0.426 73 A N 3.787 126.537 122.820 -0.116 0.000 2.606 73 A HA 1.028 5.348 4.320 0.001 0.000 0.293 73 A C -1.835 175.650 177.584 -0.166 0.000 1.082 73 A CA -0.626 51.076 52.037 -0.558 0.000 0.685 73 A CB 1.830 20.193 19.000 -1.062 0.000 1.284 73 A HN 1.520 nan 8.150 nan 0.000 0.408 74 W N -0.938 119.965 121.300 -0.661 0.000 3.066 74 W HA 0.741 5.402 4.660 0.001 0.000 0.330 74 W C -0.415 175.463 176.519 -1.067 0.000 1.253 74 W CA -0.523 56.306 57.345 -0.860 0.000 1.187 74 W CB 0.992 30.204 29.460 -0.412 0.000 1.434 74 W HN 1.230 nan 8.180 nan 0.000 0.572 75 A N 2.387 124.606 122.820 -1.002 0.000 2.328 75 A HA 0.513 4.834 4.320 0.001 0.000 0.284 75 A C -0.818 176.645 177.584 -0.201 0.000 1.160 75 A CA -0.491 51.141 52.037 -0.675 0.000 0.818 75 A CB 0.460 19.017 19.000 -0.738 0.000 1.087 75 A HN 0.600 nan 8.150 nan 0.000 0.504 76 N N 1.844 120.464 118.700 -0.134 0.000 2.626 76 N HA 0.485 5.225 4.740 0.001 0.000 0.249 76 N C 0.774 176.252 175.510 -0.052 0.000 1.021 76 N CA 1.020 54.055 53.050 -0.026 0.000 0.886 76 N CB 0.631 39.143 38.487 0.041 0.000 1.149 76 N HN 1.252 nan 8.380 nan 0.000 0.517 77 G N 3.913 112.688 108.800 -0.041 0.000 2.602 77 G HA2 -0.414 3.546 3.960 0.001 0.000 0.310 77 G HA3 -0.414 3.546 3.960 0.001 0.000 0.310 77 G C 0.539 175.419 174.900 -0.033 0.000 1.183 77 G CA 0.617 45.700 45.100 -0.029 0.000 0.979 77 G HN 0.797 nan 8.290 nan 0.000 0.545 78 N N 1.218 119.902 118.700 -0.026 0.000 2.268 78 N HA 0.231 4.971 4.740 0.001 0.000 0.204 78 N C 0.607 176.098 175.510 -0.030 0.000 1.124 78 N CA 0.702 53.743 53.050 -0.015 0.000 0.838 78 N CB 0.132 38.618 38.487 -0.002 0.000 0.994 78 N HN 0.994 nan 8.380 nan 0.000 0.489 79 Q N 0.210 119.968 119.800 -0.070 0.000 2.423 79 Q HA 0.430 4.771 4.340 0.001 0.000 0.278 79 Q C -1.144 174.731 176.000 -0.209 0.000 1.097 79 Q CA -1.036 54.706 55.803 -0.102 0.000 0.809 79 Q CB 1.709 30.390 28.738 -0.095 0.000 1.391 79 Q HN -0.054 nan 8.270 nan 0.000 0.428 80 I N 2.408 122.830 120.570 -0.246 0.000 2.342 80 I HA 0.272 4.442 4.170 0.001 0.000 0.291 80 I C -0.289 175.491 176.117 -0.561 0.000 1.010 80 I CA -0.752 60.260 61.300 -0.481 0.000 1.308 80 I CB 1.260 38.969 38.000 -0.485 0.000 1.400 80 I HN 0.528 nan 8.210 nan 0.000 0.488 81 V N 6.394 125.815 119.914 -0.823 0.000 2.427 81 V HA 0.550 4.671 4.120 0.001 0.000 0.286 81 V C 0.279 175.622 176.094 -1.252 0.000 1.034 81 V CA -0.285 61.451 62.300 -0.940 0.000 0.893 81 V CB 1.608 32.815 31.823 -1.027 0.000 0.982 81 V HN 0.959 nan 8.190 nan 0.000 0.452 82 S N 3.229 118.405 115.700 -0.873 0.000 2.588 82 S HA 0.940 5.410 4.470 0.001 0.000 0.275 82 S C -0.679 173.668 174.600 -0.421 0.000 1.130 82 S CA -0.400 57.336 58.200 -0.772 0.000 0.855 82 S CB 2.360 65.115 63.200 -0.743 0.000 1.116 82 S HN 1.127 nan 8.310 nan 0.000 0.472 83 S N 0.071 115.606 115.700 -0.275 0.000 2.550 83 S HA 0.763 5.234 4.470 0.001 0.000 0.270 83 S C -0.693 173.909 174.600 0.003 0.000 1.145 83 S CA -0.682 57.462 58.200 -0.093 0.000 0.852 83 S CB 1.040 64.206 63.200 -0.057 0.000 1.119 83 S HN 1.413 nan 8.310 nan 0.000 0.465 84 T N 0.534 115.124 114.554 0.061 0.000 2.799 84 T HA 0.769 5.119 4.350 0.001 0.000 0.286 84 T C -0.273 174.505 174.700 0.131 0.000 0.973 84 T CA -0.854 61.297 62.100 0.086 0.000 1.035 84 T CB 0.595 69.540 68.868 0.127 0.000 0.932 84 T HN 0.766 nan 8.240 nan 0.000 0.469 85 R N 1.548 122.105 120.500 0.095 0.000 2.869 85 R HA 0.600 4.940 4.340 0.001 0.000 0.263 85 R C -1.536 174.865 176.300 0.168 0.000 1.066 85 R CA -1.031 55.154 56.100 0.143 0.000 0.960 85 R CB 2.211 32.565 30.300 0.088 0.000 1.221 85 R HN 0.733 nan 8.270 nan 0.000 0.474 86 W N -0.314 120.959 121.300 -0.045 0.000 3.213 86 W HA 0.642 5.303 4.660 0.001 0.000 0.318 86 W C -2.072 174.398 176.519 -0.082 0.000 1.248 86 W CA -0.289 57.010 57.345 -0.077 0.000 1.187 86 W CB 2.388 31.874 29.460 0.044 0.000 1.403 86 W HN 0.713 nan 8.180 nan 0.000 0.556 87 A N 1.887 124.580 122.820 -0.213 0.000 2.515 87 A HA 0.784 5.104 4.320 0.001 0.000 0.298 87 A C -0.722 176.842 177.584 -0.033 0.000 1.059 87 A CA -0.383 51.620 52.037 -0.057 0.000 0.698 87 A CB 1.742 20.628 19.000 -0.190 0.000 1.289 87 A HN 0.531 nan 8.150 nan 0.000 0.404 88 T N -1.917 112.693 114.554 0.094 0.000 2.924 88 T HA 0.639 4.989 4.350 0.001 0.000 0.291 88 T C 0.917 175.633 174.700 0.026 0.000 1.045 88 T CA 0.198 62.332 62.100 0.057 0.000 1.015 88 T CB 1.354 70.299 68.868 0.129 0.000 1.103 88 T HN 2.549 nan 8.240 nan 0.000 0.496 89 G N 0.516 109.295 108.800 -0.034 0.000 2.187 89 G HA2 -0.321 3.640 3.960 0.001 0.000 0.261 89 G HA3 -0.321 3.640 3.960 0.001 0.000 0.261 89 G C 0.359 175.292 174.900 0.056 0.000 1.000 89 G CA 0.668 45.770 45.100 0.004 0.000 0.718 89 G HN 1.467 nan 8.290 nan 0.000 0.519 90 Y N -3.980 116.297 120.300 -0.038 0.000 4.366 90 Y HA -0.253 4.298 4.550 0.001 0.000 0.236 90 Y C 1.307 177.079 175.900 -0.213 0.000 1.142 90 Y CA 1.302 59.188 58.100 -0.357 0.000 2.024 90 Y CB -2.191 36.084 38.460 -0.308 0.000 1.621 90 Y HN 1.311 nan 8.280 nan 0.000 0.694 91 V N -2.444 117.549 119.914 0.132 0.000 3.096 91 V HA 0.682 4.802 4.120 0.001 0.000 0.319 91 V C 0.694 176.891 176.094 0.171 0.000 1.103 91 V CA -1.302 61.061 62.300 0.106 0.000 1.016 91 V CB 1.736 33.594 31.823 0.057 0.000 1.090 91 V HN 0.117 nan 8.190 nan 0.000 0.449 92 Q N 2.124 121.940 119.800 0.026 0.000 2.687 92 Q HA 0.079 4.419 4.340 0.001 0.000 0.341 92 Q C -2.410 173.544 176.000 -0.077 0.000 1.074 92 Q CA 0.192 55.929 55.803 -0.109 0.000 1.115 92 Q CB -0.275 28.331 28.738 -0.220 0.000 0.996 92 Q HN 0.695 nan 8.270 nan 0.000 0.397 93 P HA 0.092 nan 4.420 nan 0.000 0.268 93 P C -1.031 176.232 177.300 -0.063 0.000 1.205 93 P CA -0.098 62.960 63.100 -0.070 0.000 0.771 93 P CB 1.064 32.709 31.700 -0.092 0.000 0.858 94 T N -0.995 113.570 114.554 0.019 0.000 2.905 94 T HA 0.733 5.084 4.350 0.001 0.000 0.283 94 T C -0.113 174.642 174.700 0.093 0.000 1.031 94 T CA -1.124 60.994 62.100 0.030 0.000 1.002 94 T CB 0.856 69.740 68.868 0.026 0.000 1.200 94 T HN 0.330 nan 8.240 nan 0.000 0.560 95 A N 0.670 123.535 122.820 0.076 0.000 2.540 95 A HA 0.327 4.647 4.320 0.001 0.000 0.239 95 A C -0.256 177.418 177.584 0.150 0.000 1.061 95 A CA -0.216 51.883 52.037 0.102 0.000 0.758 95 A CB -0.803 18.230 19.000 0.055 0.000 0.991 95 A HN 0.783 nan 8.150 nan 0.000 0.502 96 Y N 2.698 123.028 120.300 0.050 0.000 2.425 96 Y HA 0.241 4.791 4.550 0.001 0.000 0.331 96 Y C 1.722 177.602 175.900 -0.033 0.000 1.157 96 Y CA 0.685 58.804 58.100 0.032 0.000 1.372 96 Y CB 0.793 39.295 38.460 0.071 0.000 1.253 96 Y HN 0.762 nan 8.280 nan 0.000 0.536 97 T N 1.322 115.539 114.554 -0.560 0.000 3.081 97 T HA 0.330 4.681 4.350 0.001 0.000 0.250 97 T C 0.876 175.145 174.700 -0.718 0.000 1.100 97 T CA 0.251 62.044 62.100 -0.510 0.000 1.038 97 T CB -0.350 68.290 68.868 -0.379 0.000 0.962 97 T HN 0.695 nan 8.240 nan 0.000 0.516 98 G N 0.664 108.559 108.800 -1.509 0.000 2.531 98 G HA2 0.505 4.465 3.960 0.001 0.000 0.281 98 G HA3 0.505 4.465 3.960 0.001 0.000 0.281 98 G C -0.853 173.822 174.900 -0.374 0.000 1.382 98 G CA -0.667 43.887 45.100 -0.910 0.000 1.045 98 G HN 0.232 nan 8.290 nan 0.000 0.533 99 T N 0.620 115.167 114.554 -0.013 0.000 2.738 99 T HA 0.612 4.962 4.350 0.001 0.000 0.298 99 T C -0.111 174.760 174.700 0.285 0.000 0.962 99 T CA 0.203 62.371 62.100 0.113 0.000 0.972 99 T CB 0.820 69.734 68.868 0.077 0.000 0.928 99 T HN 0.957 nan 8.240 nan 0.000 0.474 100 A N 3.095 126.090 122.820 0.291 0.000 2.517 100 A HA 0.704 5.024 4.320 0.001 0.000 0.297 100 A C -0.337 177.356 177.584 0.182 0.000 1.050 100 A CA -0.843 51.355 52.037 0.269 0.000 0.694 100 A CB 1.503 20.693 19.000 0.318 0.000 1.277 100 A HN 0.560 nan 8.150 nan 0.000 0.400 101 T N 2.817 117.451 114.554 0.134 0.000 2.809 101 T HA 0.528 4.878 4.350 0.001 0.000 0.284 101 T C -0.615 174.144 174.700 0.099 0.000 0.992 101 T CA -0.162 62.001 62.100 0.105 0.000 0.957 101 T CB 0.656 69.576 68.868 0.087 0.000 0.942 101 T HN 0.488 nan 8.240 nan 0.000 0.439 102 L N 3.359 124.647 121.223 0.108 0.000 2.272 102 L HA 0.486 4.827 4.340 0.001 0.000 0.289 102 L C 0.059 177.023 176.870 0.155 0.000 1.032 102 L CA -0.395 54.529 54.840 0.140 0.000 0.810 102 L CB 1.252 43.408 42.059 0.162 0.000 1.205 102 L HN 0.609 nan 8.230 nan 0.000 0.422 103 T N 1.216 115.871 114.554 0.168 0.000 2.786 103 T HA 0.224 4.574 4.350 0.001 0.000 0.283 103 T C -0.012 174.819 174.700 0.219 0.000 0.992 103 T CA -0.426 61.768 62.100 0.157 0.000 0.954 103 T CB 1.343 70.272 68.868 0.100 0.000 0.934 103 T HN 0.398 nan 8.240 nan 0.000 0.440 104 T N 5.145 119.856 114.554 0.262 0.000 2.752 104 T HA 0.298 4.648 4.350 0.001 0.000 0.295 104 T C 0.542 175.353 174.700 0.186 0.000 0.923 104 T CA -0.224 62.075 62.100 0.333 0.000 1.112 104 T CB -0.172 68.902 68.868 0.344 0.000 0.884 104 T HN 0.310 nan 8.240 nan 0.000 0.525 105 L N 5.857 127.164 121.223 0.140 0.000 2.439 105 L HA 0.270 4.611 4.340 0.001 0.000 0.261 105 L C -1.174 175.748 176.870 0.087 0.000 1.153 105 L CA -2.287 52.608 54.840 0.092 0.000 0.808 105 L CB 0.713 42.813 42.059 0.069 0.000 1.126 105 L HN 0.365 nan 8.230 nan 0.000 0.460 106 P HA -0.105 nan 4.420 nan 0.000 0.225 106 P C 0.629 177.941 177.300 0.021 0.000 1.148 106 P CA 0.749 63.878 63.100 0.047 0.000 0.779 106 P CB 0.239 31.962 31.700 0.039 0.000 0.780 107 E N -1.326 118.868 120.200 -0.010 0.000 2.478 107 E HA -0.025 4.325 4.350 0.001 0.000 0.198 107 E C 0.359 176.937 176.600 -0.036 0.000 1.046 107 E CA 0.522 56.869 56.400 -0.089 0.000 0.870 107 E CB -1.157 28.391 29.700 -0.253 0.000 0.818 107 E HN 0.163 nan 8.360 nan 0.000 0.527 108 T N 1.513 116.094 114.554 0.046 0.000 2.908 108 T HA 0.179 4.530 4.350 0.001 0.000 0.301 108 T C 0.245 175.003 174.700 0.097 0.000 1.019 108 T CA 0.458 62.633 62.100 0.125 0.000 1.152 108 T CB 0.403 69.402 68.868 0.219 0.000 0.966 108 T HN 0.229 nan 8.240 nan 0.000 0.540 109 T N 1.024 115.646 114.554 0.113 0.000 2.900 109 T HA 0.742 5.092 4.350 0.001 0.000 0.295 109 T C -0.750 174.039 174.700 0.148 0.000 1.044 109 T CA -0.915 61.242 62.100 0.096 0.000 0.995 109 T CB 1.007 69.905 68.868 0.050 0.000 1.072 109 T HN 0.387 nan 8.240 nan 0.000 0.473 110 I N 3.559 124.203 120.570 0.123 0.000 2.447 110 I HA 0.479 4.650 4.170 0.001 0.000 0.287 110 I C -0.345 175.836 176.117 0.107 0.000 1.023 110 I CA -0.665 60.724 61.300 0.148 0.000 1.083 110 I CB 1.817 39.885 38.000 0.114 0.000 1.245 110 I HN 0.929 nan 8.210 nan 0.000 0.434 111 N N 2.466 121.240 118.700 0.122 0.000 3.201 111 N HA 0.349 5.089 4.740 0.001 0.000 0.344 111 N C 0.616 176.185 175.510 0.098 0.000 1.465 111 N CA -0.340 52.765 53.050 0.093 0.000 0.731 111 N CB 0.372 38.906 38.487 0.079 0.000 1.677 111 N HN 0.341 nan 8.380 nan 0.000 0.631 112 S N -2.295 113.451 115.700 0.078 0.000 2.453 112 S HA -0.090 4.381 4.470 0.001 0.000 0.231 112 S C 1.357 175.992 174.600 0.060 0.000 1.005 112 S CA 1.383 59.620 58.200 0.062 0.000 0.949 112 S CB -1.184 62.042 63.200 0.044 0.000 0.774 112 S HN 0.841 nan 8.310 nan 0.000 0.510 113 T N -2.218 112.391 114.554 0.091 0.000 2.990 113 T HA 0.328 4.678 4.350 0.001 0.000 0.249 113 T C 0.090 174.699 174.700 -0.152 0.000 1.039 113 T CA -0.072 62.047 62.100 0.032 0.000 1.036 113 T CB -0.170 68.793 68.868 0.160 0.000 0.994 113 T HN 0.490 nan 8.240 nan 0.000 0.489 114 H N 0.041 119.134 119.070 0.037 0.000 2.930 114 H HA 0.552 5.109 4.556 0.001 0.000 0.371 114 H C -1.209 174.195 175.328 0.128 0.000 1.169 114 H CA -1.470 54.583 56.048 0.008 0.000 1.157 114 H CB 1.104 30.829 29.762 -0.063 0.000 1.789 114 H HN 0.406 nan 8.280 nan 0.000 0.547 115 W N 1.864 123.228 121.300 0.106 0.000 2.529 115 W HA 0.609 5.269 4.660 0.001 0.000 0.321 115 W C -1.231 175.351 176.519 0.105 0.000 1.047 115 W CA -1.074 56.324 57.345 0.089 0.000 1.216 115 W CB 1.216 30.709 29.460 0.055 0.000 1.357 115 W HN 0.523 nan 8.180 nan 0.000 0.489 116 K N 4.027 124.614 120.400 0.311 0.000 2.521 116 K HA 0.214 4.535 4.320 0.001 0.000 0.248 116 K C -1.592 175.223 176.600 0.358 0.000 0.978 116 K CA -0.443 55.954 56.287 0.184 0.000 0.947 116 K CB 0.992 33.526 32.500 0.056 0.000 1.165 116 K HN 0.463 nan 8.250 nan 0.000 0.445 117 W N 6.145 127.582 121.300 0.229 0.000 2.308 117 W HA 0.359 5.020 4.660 0.001 0.000 0.311 117 W C -1.407 175.254 176.519 0.236 0.000 1.088 117 W CA -0.747 56.764 57.345 0.277 0.000 1.309 117 W CB 0.735 30.445 29.460 0.417 0.000 1.229 117 W HN 0.166 nan 8.180 nan 0.000 0.427 118 V N 9.422 129.345 119.914 0.016 0.000 2.398 118 V HA 0.529 4.649 4.120 0.001 0.000 0.286 118 V C -0.321 175.621 176.094 -0.253 0.000 1.026 118 V CA -0.658 61.525 62.300 -0.195 0.000 0.868 118 V CB 0.296 32.069 31.823 -0.082 0.000 0.982 118 V HN 0.309 nan 8.190 nan 0.000 0.443 119 F N 2.363 122.021 119.950 -0.486 0.000 2.626 119 F HA 0.796 5.324 4.527 0.001 0.000 0.311 119 F C -0.724 174.921 175.800 -0.257 0.000 1.088 119 F CA -1.304 56.419 58.000 -0.463 0.000 0.949 119 F CB 1.770 40.184 39.000 -0.978 0.000 1.322 119 F HN 0.411 nan 8.300 nan 0.000 0.461 120 R N 1.886 122.403 120.500 0.028 0.000 2.445 120 R HA 0.675 5.015 4.340 0.001 0.000 0.308 120 R C -1.980 174.345 176.300 0.040 0.000 0.961 120 R CA -0.537 55.542 56.100 -0.034 0.000 0.862 120 R CB 1.608 31.899 30.300 -0.014 0.000 1.144 120 R HN 1.024 nan 8.270 nan 0.000 0.447 121 C N 5.150 124.356 119.300 -0.157 0.000 2.335 121 C HA 0.371 4.831 4.460 0.001 0.000 0.318 121 C C -0.507 174.395 174.990 -0.147 0.000 1.150 121 C CA -0.431 58.477 59.018 -0.182 0.000 1.466 121 C CB 0.841 28.292 27.740 -0.481 0.000 2.024 121 C HN 0.819 nan 8.230 nan 0.000 0.429 122 Q N 2.295 122.099 119.800 0.007 0.000 2.243 122 Q HA 0.480 4.820 4.340 0.001 0.000 0.252 122 Q C 1.038 177.108 176.000 0.116 0.000 0.909 122 Q CA 0.512 56.353 55.803 0.063 0.000 0.922 122 Q CB 1.479 30.262 28.738 0.075 0.000 1.215 122 Q HN 1.089 nan 8.270 nan 0.000 0.427 123 G N 1.322 110.208 108.800 0.144 0.000 2.160 123 G HA2 -0.289 3.672 3.960 0.001 0.000 0.251 123 G HA3 -0.289 3.672 3.960 0.001 0.000 0.251 123 G C 0.450 175.522 174.900 0.286 0.000 1.008 123 G CA 0.187 45.406 45.100 0.198 0.000 0.724 123 G HN 0.729 nan 8.290 nan 0.000 0.514 124 C N 0.100 119.576 119.300 0.293 0.000 2.799 124 C HA 0.304 4.764 4.460 0.001 0.000 0.267 124 C C 2.671 178.035 174.990 0.624 0.000 1.257 124 C CA 1.378 60.666 59.018 0.449 0.000 1.702 124 C CB -0.697 27.258 27.740 0.359 0.000 1.934 124 C HN 0.846 nan 8.230 nan 0.000 0.594 125 T N -2.354 112.425 114.554 0.375 0.000 3.065 125 T HA 0.138 4.488 4.350 0.001 0.000 0.252 125 T C 0.209 174.737 174.700 -0.287 0.000 1.099 125 T CA 0.538 62.710 62.100 0.121 0.000 1.063 125 T CB 0.122 69.055 68.868 0.107 0.000 0.948 125 T HN 0.554 nan 8.240 nan 0.000 0.506 126 E N 0.454 120.557 120.200 -0.161 0.000 2.246 126 E HA 0.425 4.775 4.350 0.001 0.000 0.266 126 E C -1.311 175.331 176.600 0.070 0.000 0.880 126 E CA -0.972 55.279 56.400 -0.249 0.000 0.762 126 E CB 1.458 31.116 29.700 -0.072 0.000 1.180 126 E HN 0.291 nan 8.360 nan 0.000 0.416 127 W N 1.892 123.307 121.300 0.192 0.000 2.719 127 W HA 0.200 4.860 4.660 0.000 0.000 0.352 127 W C 1.131 177.761 176.519 0.185 0.000 1.085 127 W CA -1.078 56.434 57.345 0.278 0.000 1.187 127 W CB 0.283 29.981 29.460 0.396 0.000 1.417 127 W HN 0.533 nan 8.180 nan 0.000 0.557 128 N N 0.826 119.758 118.700 0.385 0.000 2.521 128 N HA -0.167 4.574 4.740 0.001 0.000 0.188 128 N C 0.311 175.839 175.510 0.030 0.000 1.146 128 N CA 0.512 53.623 53.050 0.101 0.000 0.893 128 N CB -0.647 37.789 38.487 -0.085 0.000 0.975 128 N HN 0.446 nan 8.380 nan 0.000 0.451 129 N N -0.425 118.338 118.700 0.105 0.000 2.270 129 N HA 0.108 4.848 4.740 0.001 0.000 0.198 129 N C 1.086 176.686 175.510 0.149 0.000 1.117 129 N CA 0.585 53.702 53.050 0.111 0.000 0.845 129 N CB -0.191 38.411 38.487 0.191 0.000 0.980 129 N HN 0.288 nan 8.380 nan 0.000 0.486 130 G N -1.265 107.623 108.800 0.146 0.000 2.199 130 G HA2 -0.198 3.763 3.960 0.001 0.000 0.254 130 G HA3 -0.198 3.763 3.960 0.001 0.000 0.254 130 G C 0.382 175.334 174.900 0.086 0.000 0.982 130 G CA 0.105 45.261 45.100 0.095 0.000 0.632 130 G HN 0.789 nan 8.290 nan 0.000 0.529 131 G N -0.895 108.015 108.800 0.184 0.000 2.537 131 G HA2 0.902 4.863 3.960 0.001 0.000 0.297 131 G HA3 0.902 4.863 3.960 0.001 0.000 0.297 131 G C 0.509 175.214 174.900 -0.324 0.000 1.310 131 G CA 0.586 45.747 45.100 0.102 0.000 1.027 131 G HN 1.751 nan 8.290 nan 0.000 0.505 132 G N -1.496 106.802 108.800 -0.837 0.000 2.345 132 G HA2 0.456 4.416 3.960 0.001 0.000 0.285 132 G HA3 0.456 4.416 3.960 0.001 0.000 0.285 132 G C -1.068 173.258 174.900 -0.956 0.000 1.297 132 G CA -0.245 43.877 45.100 -1.629 0.000 0.875 132 G HN 1.371 nan 8.290 nan 0.000 0.506 133 I N -1.910 118.253 120.570 -0.678 0.000 2.693 133 I HA 0.781 4.951 4.170 0.001 0.000 0.303 133 I C -1.440 174.462 176.117 -0.358 0.000 1.025 133 I CA -0.846 60.212 61.300 -0.403 0.000 1.086 133 I CB 2.434 40.194 38.000 -0.399 0.000 1.268 133 I HN 0.346 nan 8.210 nan 0.000 0.440 134 D N 4.745 124.976 120.400 -0.282 0.000 2.428 134 D HA 0.184 4.825 4.640 0.001 0.000 0.221 134 D C 0.988 177.115 176.300 -0.288 0.000 1.123 134 D CA -0.555 53.313 54.000 -0.220 0.000 0.869 134 D CB 1.604 42.337 40.800 -0.113 0.000 1.032 134 D HN 0.535 nan 8.370 nan 0.000 0.506 135 V N 2.086 121.790 119.914 -0.349 0.000 3.444 135 V HA -0.027 4.094 4.120 0.001 0.000 0.271 135 V C 1.438 177.508 176.094 -0.040 0.000 1.188 135 V CA 1.614 63.668 62.300 -0.410 0.000 1.168 135 V CB -1.171 30.425 31.823 -0.379 0.000 0.810 135 V HN 0.621 nan 8.190 nan 0.000 0.500 136 T N -2.478 112.055 114.554 -0.036 0.000 3.069 136 T HA 0.315 4.665 4.350 0.001 0.000 0.252 136 T C 0.860 175.576 174.700 0.027 0.000 1.053 136 T CA 0.518 62.621 62.100 0.005 0.000 0.964 136 T CB 0.042 68.883 68.868 -0.045 0.000 1.005 136 T HN 0.852 nan 8.240 nan 0.000 0.532 137 S N 0.286 116.015 115.700 0.049 0.000 3.081 137 S HA 0.692 5.162 4.470 0.001 0.000 0.316 137 S C -1.587 173.074 174.600 0.103 0.000 1.089 137 S CA -0.863 57.369 58.200 0.054 0.000 0.897 137 S CB 1.341 64.552 63.200 0.018 0.000 1.358 137 S HN 0.175 nan 8.310 nan 0.000 0.678 138 Q N -0.223 119.607 119.800 0.050 0.000 2.282 138 Q HA 0.790 5.130 4.340 0.001 0.000 0.260 138 Q C 0.059 176.062 176.000 0.005 0.000 0.964 138 Q CA -0.004 55.792 55.803 -0.012 0.000 0.880 138 Q CB 1.656 30.379 28.738 -0.025 0.000 1.286 138 Q HN 0.982 nan 8.270 nan 0.000 0.445 139 G N -0.152 108.594 108.800 -0.090 0.000 2.866 139 G HA2 0.695 4.656 3.960 0.001 0.000 0.289 139 G HA3 0.695 4.656 3.960 0.001 0.000 0.289 139 G C -1.511 173.308 174.900 -0.134 0.000 1.396 139 G CA -0.617 44.472 45.100 -0.019 0.000 0.848 139 G HN 0.399 nan 8.290 nan 0.000 0.515 140 V N 0.417 120.281 119.914 -0.084 0.000 2.540 140 V HA 0.578 4.699 4.120 0.001 0.000 0.302 140 V C -0.238 175.742 176.094 -0.190 0.000 1.035 140 V CA -0.490 61.729 62.300 -0.136 0.000 0.873 140 V CB 1.337 33.126 31.823 -0.056 0.000 0.992 140 V HN 0.566 nan 8.190 nan 0.000 0.428 141 L N 3.411 124.355 121.223 -0.465 0.000 2.313 141 L HA 0.990 5.330 4.340 0.001 0.000 0.268 141 L C 0.145 176.712 176.870 -0.505 0.000 1.010 141 L CA -0.472 54.017 54.840 -0.584 0.000 0.814 141 L CB 2.032 43.434 42.059 -1.096 0.000 1.304 141 L HN 0.779 nan 8.230 nan 0.000 0.441 142 A N 0.796 123.439 122.820 -0.295 0.000 2.566 142 A HA 0.822 5.143 4.320 0.001 0.000 0.292 142 A C -1.936 175.590 177.584 -0.096 0.000 1.112 142 A CA -0.552 51.306 52.037 -0.298 0.000 0.707 142 A CB 1.738 20.498 19.000 -0.401 0.000 1.302 142 A HN 0.774 nan 8.150 nan 0.000 0.409 143 W N -0.930 120.284 121.300 -0.143 0.000 2.962 143 W HA 0.824 5.484 4.660 0.001 0.000 0.341 143 W C -0.765 175.757 176.519 0.006 0.000 1.155 143 W CA -0.744 56.559 57.345 -0.070 0.000 1.165 143 W CB 1.536 30.772 29.460 -0.372 0.000 1.435 143 W HN 1.295 nan 8.180 nan 0.000 0.546 144 A N 2.370 125.492 122.820 0.503 0.000 2.422 144 A HA 0.808 5.128 4.320 0.001 0.000 0.302 144 A C -2.437 175.420 177.584 0.454 0.000 1.041 144 A CA -0.617 51.635 52.037 0.358 0.000 0.708 144 A CB 2.112 21.308 19.000 0.327 0.000 1.257 144 A HN 0.689 nan 8.150 nan 0.000 0.414 145 F N 1.709 121.715 119.950 0.093 0.000 2.551 145 F HA 0.780 5.307 4.527 0.000 0.000 0.316 145 F C -0.205 175.235 175.800 -0.601 0.000 1.089 145 F CA -0.258 57.599 58.000 -0.238 0.000 0.915 145 F CB 2.215 41.102 39.000 -0.188 0.000 1.186 145 F HN 0.581 nan 8.300 nan 0.000 0.456 146 S N 2.954 117.649 115.700 -1.676 0.000 2.541 146 S HA 0.332 4.802 4.470 0.001 0.000 0.280 146 S C -0.473 173.336 174.600 -1.318 0.000 1.112 146 S CA -0.744 56.671 58.200 -1.309 0.000 0.925 146 S CB 0.963 63.252 63.200 -1.518 0.000 1.067 146 S HN 0.774 nan 8.310 nan 0.000 0.479 147 N N 2.620 120.984 118.700 -0.559 0.000 2.251 147 N HA 0.136 4.876 4.740 0.001 0.000 0.217 147 N C -0.597 174.827 175.510 -0.144 0.000 1.124 147 N CA -0.082 52.815 53.050 -0.255 0.000 0.843 147 N CB 0.275 38.810 38.487 0.080 0.000 1.024 147 N HN 0.225 nan 8.380 nan 0.000 0.501 148 V N 0.807 120.622 119.914 -0.166 0.000 2.417 148 V HA 0.687 4.808 4.120 0.001 0.000 0.291 148 V C 0.395 176.470 176.094 -0.032 0.000 1.024 148 V CA -1.442 60.826 62.300 -0.054 0.000 0.861 148 V CB 1.082 32.911 31.823 0.010 0.000 0.985 148 V HN 0.401 nan 8.190 nan 0.000 0.436 149 A N 4.546 127.339 122.820 -0.045 0.000 2.520 149 A HA 0.438 4.758 4.320 0.001 0.000 0.235 149 A C 0.470 177.994 177.584 -0.099 0.000 1.065 149 A CA 0.189 52.172 52.037 -0.090 0.000 0.764 149 A CB 0.245 19.186 19.000 -0.099 0.000 1.002 149 A HN 1.483 nan 8.150 nan 0.000 0.502 150 V N 0.357 120.095 119.914 -0.294 0.000 3.237 150 V HA 0.116 4.236 4.120 0.001 0.000 0.305 150 V C 0.831 176.786 176.094 -0.231 0.000 1.096 150 V CA 0.382 62.457 62.300 -0.375 0.000 1.130 150 V CB 0.280 31.489 31.823 -1.024 0.000 1.048 150 V HN 0.841 nan 8.190 nan 0.000 0.484 151 D N 0.706 121.021 120.400 -0.142 0.000 2.178 151 D HA -0.035 4.605 4.640 0.001 0.000 0.201 151 D C 0.526 176.773 176.300 -0.089 0.000 0.980 151 D CA 2.258 56.205 54.000 -0.088 0.000 0.842 151 D CB 0.028 40.790 40.800 -0.063 0.000 0.948 151 D HN 0.913 nan 8.370 nan 0.000 0.472 152 D N -1.625 118.708 120.400 -0.111 0.000 2.381 152 D HA 0.161 4.801 4.640 0.001 0.000 0.245 152 D C -2.219 174.070 176.300 -0.017 0.000 1.297 152 D CA -1.727 52.243 54.000 -0.050 0.000 0.931 152 D CB 1.449 42.243 40.800 -0.010 0.000 1.334 152 D HN -0.231 nan 8.370 nan 0.000 0.535 153 P HA -0.120 nan 4.420 nan 0.000 0.221 153 P C 1.214 178.705 177.300 0.318 0.000 1.145 153 P CA 0.981 64.144 63.100 0.105 0.000 0.795 153 P CB 0.253 31.961 31.700 0.012 0.000 0.775 154 S N -2.587 113.201 115.700 0.148 0.000 2.527 154 S HA -0.020 4.450 4.470 0.001 0.000 0.222 154 S C 0.828 175.489 174.600 0.103 0.000 0.985 154 S CA 0.107 58.368 58.200 0.101 0.000 0.921 154 S CB -0.676 62.550 63.200 0.043 0.000 0.772 154 S HN 0.008 nan 8.310 nan 0.000 0.529 155 D N 2.553 123.047 120.400 0.156 0.000 2.317 155 D HA 0.377 5.018 4.640 0.001 0.000 0.234 155 D C -1.899 174.532 176.300 0.219 0.000 1.112 155 D CA -2.563 51.517 54.000 0.133 0.000 0.840 155 D CB 1.739 42.601 40.800 0.103 0.000 1.078 155 D HN -0.051 nan 8.370 nan 0.000 0.486 156 P HA -0.124 nan 4.420 nan 0.000 0.219 156 P C 0.651 178.022 177.300 0.118 0.000 1.146 156 P CA 0.972 64.046 63.100 -0.042 0.000 0.808 156 P CB 0.329 31.961 31.700 -0.113 0.000 0.779 157 Q N -0.869 119.010 119.800 0.131 0.000 2.246 157 Q HA 0.128 4.468 4.340 0.001 0.000 0.202 157 Q C 0.554 176.634 176.000 0.134 0.000 0.883 157 Q CA -0.072 55.804 55.803 0.123 0.000 0.952 157 Q CB -0.359 28.412 28.738 0.054 0.000 1.078 157 Q HN 0.139 nan 8.270 nan 0.000 0.493 158 S N 1.670 117.503 115.700 0.221 0.000 2.554 158 S HA 0.014 4.484 4.470 0.001 0.000 0.290 158 S C 0.543 175.151 174.600 0.014 0.000 1.309 158 S CA 0.083 58.348 58.200 0.108 0.000 1.047 158 S CB 0.468 63.711 63.200 0.072 0.000 0.828 158 S HN 0.462 nan 8.310 nan 0.000 0.509 159 T N 2.146 116.637 114.554 -0.105 0.000 2.788 159 T HA 0.633 4.984 4.350 0.001 0.000 0.287 159 T C -0.226 174.347 174.700 -0.211 0.000 1.007 159 T CA -0.405 61.522 62.100 -0.288 0.000 1.005 159 T CB 0.292 69.032 68.868 -0.213 0.000 1.012 159 T HN 0.815 nan 8.240 nan 0.000 0.530 160 F N -2.345 117.479 119.950 -0.211 0.000 2.817 160 F HA 0.674 5.202 4.527 0.001 0.000 0.317 160 F C -0.422 175.340 175.800 -0.063 0.000 1.168 160 F CA -1.310 56.567 58.000 -0.204 0.000 0.911 160 F CB 0.631 39.364 39.000 -0.446 0.000 1.337 160 F HN 0.806 nan 8.300 nan 0.000 0.464 161 S N -1.092 114.811 115.700 0.337 0.000 2.713 161 S HA 0.422 4.892 4.470 0.001 0.000 0.283 161 S C -0.451 174.402 174.600 0.420 0.000 1.161 161 S CA -0.798 57.549 58.200 0.244 0.000 0.999 161 S CB 1.577 64.868 63.200 0.153 0.000 1.039 161 S HN 0.938 nan 8.310 nan 0.000 0.548 162 E N 0.818 121.143 120.200 0.209 0.000 2.481 162 E HA -0.031 4.319 4.350 0.001 0.000 0.263 162 E C -0.264 176.430 176.600 0.157 0.000 0.992 162 E CA -0.287 56.161 56.400 0.081 0.000 0.938 162 E CB 0.142 29.793 29.700 -0.083 0.000 0.933 162 E HN 0.804 nan 8.360 nan 0.000 0.453 163 H N 1.065 120.428 119.070 0.489 0.000 3.038 163 H HA -0.020 4.537 4.556 0.001 0.000 0.338 163 H C 1.081 176.512 175.328 0.172 0.000 1.041 163 H CA 0.491 56.651 56.048 0.186 0.000 1.394 163 H CB 0.340 30.236 29.762 0.224 0.000 1.357 163 H HN 0.537 nan 8.280 nan 0.000 0.600 164 T N -2.089 112.598 114.554 0.223 0.000 3.081 164 T HA 0.054 4.405 4.350 0.001 0.000 0.255 164 T C 0.182 175.039 174.700 0.262 0.000 1.113 164 T CA 0.601 62.835 62.100 0.223 0.000 1.082 164 T CB 0.115 69.091 68.868 0.180 0.000 0.939 164 T HN 0.644 nan 8.240 nan 0.000 0.506 165 D N 0.065 120.657 120.400 0.320 0.000 2.609 165 D HA 0.578 5.218 4.640 0.001 0.000 0.239 165 D C -1.633 174.740 176.300 0.121 0.000 1.229 165 D CA -1.029 53.091 54.000 0.199 0.000 0.808 165 D CB 2.068 43.064 40.800 0.327 0.000 1.448 165 D HN 0.212 nan 8.370 nan 0.000 0.433 166 F N -0.507 119.223 119.950 -0.366 0.000 2.668 166 F HA 0.906 5.434 4.527 0.001 0.000 0.309 166 F C -0.458 174.465 175.800 -1.462 0.000 1.117 166 F CA -0.667 56.718 58.000 -1.025 0.000 0.951 166 F CB 1.542 40.031 39.000 -0.852 0.000 1.323 166 F HN 0.433 nan 8.300 nan 0.000 0.451 167 G N 0.429 108.012 108.800 -2.027 0.000 2.608 167 G HA2 0.654 4.615 3.960 0.001 0.000 0.291 167 G HA3 0.654 4.615 3.960 0.001 0.000 0.291 167 G C -2.512 171.628 174.900 -1.268 0.000 1.425 167 G CA -0.979 43.268 45.100 -1.421 0.000 0.787 167 G HN 0.622 nan 8.290 nan 0.000 0.484 168 F N -0.464 119.413 119.950 -0.123 0.000 2.593 168 F HA 0.843 5.371 4.527 0.001 0.000 0.320 168 F C -0.352 175.612 175.800 0.274 0.000 1.060 168 F CA -0.854 57.147 58.000 0.000 0.000 0.940 168 F CB 2.531 41.517 39.000 -0.023 0.000 1.268 168 F HN 0.559 nan 8.300 nan 0.000 0.475 169 F N -0.908 119.176 119.950 0.224 0.000 2.628 169 F HA 0.801 5.329 4.527 0.001 0.000 0.309 169 F C -0.437 175.408 175.800 0.075 0.000 1.108 169 F CA -1.705 56.387 58.000 0.154 0.000 0.971 169 F CB 0.663 39.761 39.000 0.164 0.000 1.279 169 F HN 0.658 nan 8.300 nan 0.000 0.441 170 G N 2.262 111.165 108.800 0.173 0.000 2.432 170 G HA2 0.523 4.484 3.960 0.001 0.000 0.257 170 G HA3 0.523 4.484 3.960 0.001 0.000 0.257 170 G C -1.385 173.537 174.900 0.036 0.000 1.238 170 G CA -0.650 44.466 45.100 0.027 0.000 0.838 170 G HN 1.065 nan 8.290 nan 0.000 0.547 171 I N 0.896 121.370 120.570 -0.160 0.000 2.607 171 I HA 0.317 4.487 4.170 0.001 0.000 0.290 171 I C -1.560 174.334 176.117 -0.371 0.000 1.129 171 I CA -1.003 60.153 61.300 -0.241 0.000 1.042 171 I CB 2.510 40.255 38.000 -0.425 0.000 1.242 171 I HN 0.390 nan 8.210 nan 0.000 0.421 172 D N 6.334 126.612 120.400 -0.204 0.000 2.479 172 D HA 0.151 4.791 4.640 0.001 0.000 0.218 172 D C 0.353 176.575 176.300 -0.130 0.000 1.131 172 D CA 0.048 53.968 54.000 -0.135 0.000 0.916 172 D CB 0.407 41.188 40.800 -0.031 0.000 1.022 172 D HN 0.449 nan 8.370 nan 0.000 0.515 173 Y N 1.451 121.683 120.300 -0.113 0.000 2.403 173 Y HA -0.202 4.348 4.550 0.000 0.000 0.291 173 Y C 2.674 178.497 175.900 -0.128 0.000 1.143 173 Y CA 1.209 59.155 58.100 -0.257 0.000 1.257 173 Y CB -0.429 37.774 38.460 -0.428 0.000 0.984 173 Y HN 0.442 nan 8.280 nan 0.000 0.550 174 S N -0.911 114.871 115.700 0.136 0.000 2.419 174 S HA -0.178 4.292 4.470 0.001 0.000 0.233 174 S C 1.841 176.564 174.600 0.205 0.000 1.016 174 S CA 1.475 59.778 58.200 0.171 0.000 0.974 174 S CB -1.037 62.208 63.200 0.075 0.000 0.786 174 S HN 0.559 nan 8.310 nan 0.000 0.492 175 T N -2.338 112.296 114.554 0.133 0.000 3.107 175 T HA 0.566 4.916 4.350 0.001 0.000 0.249 175 T C 1.218 176.000 174.700 0.137 0.000 1.096 175 T CA 0.247 62.421 62.100 0.123 0.000 1.012 175 T CB 0.129 69.046 68.868 0.081 0.000 0.977 175 T HN 0.485 nan 8.240 nan 0.000 0.527 176 A N 0.881 123.767 122.820 0.111 0.000 2.423 176 A HA 0.301 4.621 4.320 0.001 0.000 0.246 176 A C 0.372 178.009 177.584 0.089 0.000 1.278 176 A CA -0.552 51.556 52.037 0.119 0.000 0.903 176 A CB -0.391 18.724 19.000 0.191 0.000 0.997 176 A HN 0.650 nan 8.150 nan 0.000 0.510 177 H N -0.420 118.758 119.070 0.181 0.000 2.483 177 H HA 0.527 5.083 4.556 0.000 0.000 0.338 177 H C -0.676 174.711 175.328 0.097 0.000 1.152 177 H CA 0.028 56.172 56.048 0.159 0.000 1.264 177 H CB 1.690 31.497 29.762 0.075 0.000 1.510 177 H HN 0.204 nan 8.280 nan 0.000 0.530 178 S N 0.135 115.944 115.700 0.182 0.000 2.614 178 S HA 0.418 4.888 4.470 0.001 0.000 0.288 178 S C 0.751 175.351 174.600 -0.001 0.000 1.137 178 S CA -0.161 58.073 58.200 0.058 0.000 0.992 178 S CB 1.244 64.444 63.200 -0.001 0.000 1.026 178 S HN 0.758 nan 8.310 nan 0.000 0.486 179 A N 4.071 126.872 122.820 -0.032 0.000 2.070 179 A HA -0.045 4.275 4.320 0.001 0.000 0.220 179 A C 1.565 179.070 177.584 -0.132 0.000 1.159 179 A CA 1.256 53.258 52.037 -0.058 0.000 0.656 179 A CB -0.452 18.521 19.000 -0.044 0.000 0.800 179 A HN 0.800 nan 8.150 nan 0.000 0.453 180 N N -1.527 117.026 118.700 -0.246 0.000 2.449 180 N HA -0.038 4.702 4.740 0.001 0.000 0.191 180 N C 1.004 176.016 175.510 -0.830 0.000 1.161 180 N CA 0.330 53.089 53.050 -0.485 0.000 0.863 180 N CB -0.403 37.733 38.487 -0.586 0.000 0.980 180 N HN 0.693 nan 8.380 nan 0.000 0.458 181 Y N 1.825 121.731 120.300 -0.655 0.000 2.128 181 Y HA -0.299 4.252 4.550 0.001 0.000 0.284 181 Y C 2.470 178.117 175.900 -0.421 0.000 1.154 181 Y CA 1.873 59.621 58.100 -0.588 0.000 1.149 181 Y CB 0.001 38.323 38.460 -0.230 0.000 0.976 181 Y HN -0.007 nan 8.280 nan 0.000 0.505 182 Q N 0.679 120.400 119.800 -0.132 0.000 2.135 182 Q HA -0.207 4.133 4.340 0.001 0.000 0.204 182 Q C 1.723 177.606 176.000 -0.196 0.000 0.981 182 Q CA 2.260 57.995 55.803 -0.113 0.000 0.856 182 Q CB -0.507 28.212 28.738 -0.033 0.000 0.902 182 Q HN 0.692 nan 8.270 nan 0.000 0.425 183 N N -1.467 117.071 118.700 -0.270 0.000 2.166 183 N HA -0.179 4.561 4.740 0.001 0.000 0.186 183 N C 1.101 176.529 175.510 -0.136 0.000 1.019 183 N CA 1.034 53.969 53.050 -0.192 0.000 0.856 183 N CB -0.152 38.225 38.487 -0.183 0.000 0.993 183 N HN 0.253 nan 8.380 nan 0.000 0.426 184 Y N 1.062 121.080 120.300 -0.470 0.000 2.274 184 Y HA -0.035 4.516 4.550 0.000 0.000 0.290 184 Y C 1.986 177.669 175.900 -0.362 0.000 1.145 184 Y CA 0.373 58.042 58.100 -0.718 0.000 1.203 184 Y CB -0.786 36.908 38.460 -1.277 0.000 0.984 184 Y HN 0.095 nan 8.280 nan 0.000 0.533 185 L N -0.313 120.792 121.223 -0.196 0.000 2.156 185 L HA -0.123 4.218 4.340 0.001 0.000 0.208 185 L C 0.598 177.453 176.870 -0.025 0.000 1.095 185 L CA 0.794 55.565 54.840 -0.114 0.000 0.770 185 L CB -0.505 41.473 42.059 -0.135 0.000 0.914 185 L HN 0.193 nan 8.230 nan 0.000 0.439 186 N N 0.000 118.689 118.700 -0.019 0.000 1.763 186 N HA 0.000 4.740 4.740 0.001 0.000 0.220 186 N CA 0.000 53.055 53.050 0.008 0.000 0.885 186 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 186 N HN 0.000 nan 8.380 nan 0.000 0.667