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 3cj8_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXDAYEIIQY IGDAKKQTLV KVTLKGQLKE VTFPETIKVF NNCKTGTLFG DATA SEQUENCE DWADVKPFLE ANKEKIEDYV VENDARNSAI PFLDLKDINA RIEPGALIRE DATA SEQUENCE KVEIGDQAVI XXGAILNIGA VVGAGTXIDX GAVLGGRATV GKHCHIGAGT DATA SEQUENCE VLAGVIEPPS AAPVVIENEV VIGANAVVLE GVRVGEGAVV AAGAVVVEDV DATA SEQUENCE PAHTVVAGVP AKVIKQIDD 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 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.643 177.584 0.099 0.000 1.274 0 A CA 0.000 52.066 52.037 0.049 0.000 0.836 0 A CB 0.000 19.013 19.000 0.022 0.000 0.831 3 A N 0.427 123.261 122.820 0.023 0.000 1.969 3 A HA -0.092 4.230 4.320 0.003 0.000 0.218 3 A C 1.752 179.235 177.584 -0.167 0.000 1.169 3 A CA 1.219 53.190 52.037 -0.109 0.000 0.635 3 A CB -0.799 18.071 19.000 -0.216 0.000 0.810 3 A HN 0.333 nan 8.150 nan 0.000 0.445 4 Y N 0.160 120.466 120.300 0.010 0.000 2.220 4 Y HA -0.106 4.446 4.550 0.003 0.000 0.291 4 Y C 2.405 178.322 175.900 0.027 0.000 1.129 4 Y CA 1.567 59.677 58.100 0.017 0.000 1.161 4 Y CB -0.241 38.226 38.460 0.013 0.000 0.997 4 Y HN 0.389 nan 8.280 nan 0.000 0.522 5 E N 0.063 120.368 120.200 0.175 0.000 2.204 5 E HA -0.134 4.218 4.350 0.003 0.000 0.194 5 E C 1.990 178.653 176.600 0.105 0.000 0.989 5 E CA 0.990 57.462 56.400 0.120 0.000 0.824 5 E CB -0.171 29.580 29.700 0.086 0.000 0.756 5 E HN 0.509 nan 8.360 nan 0.000 0.477 6 I N 0.942 121.550 120.570 0.064 0.000 2.202 6 I HA -0.257 3.915 4.170 0.003 0.000 0.242 6 I C 2.325 178.505 176.117 0.105 0.000 1.091 6 I CA 1.067 62.405 61.300 0.065 0.000 1.368 6 I CB -0.132 37.871 38.000 0.005 0.000 1.058 6 I HN 0.098 nan 8.210 nan 0.000 0.410 7 I N 0.267 120.870 120.570 0.054 0.000 2.286 7 I HA -0.328 3.844 4.170 0.003 0.000 0.248 7 I C 2.665 178.827 176.117 0.075 0.000 1.115 7 I CA 1.371 62.699 61.300 0.046 0.000 1.392 7 I CB -0.380 37.621 38.000 0.001 0.000 1.065 7 I HN 0.379 nan 8.210 nan 0.000 0.418 8 Q N 0.382 120.243 119.800 0.101 0.000 2.084 8 Q HA -0.281 4.061 4.340 0.003 0.000 0.202 8 Q C 2.342 178.409 176.000 0.110 0.000 0.978 8 Q CA 1.870 57.732 55.803 0.098 0.000 0.844 8 Q CB -0.267 28.536 28.738 0.108 0.000 0.898 8 Q HN 0.524 nan 8.270 nan 0.000 0.426 9 Y N 0.895 121.209 120.300 0.023 0.000 2.128 9 Y HA -0.255 4.297 4.550 0.003 0.000 0.284 9 Y C 1.865 177.777 175.900 0.019 0.000 1.154 9 Y CA 1.976 60.087 58.100 0.020 0.000 1.149 9 Y CB -0.220 38.250 38.460 0.017 0.000 0.976 9 Y HN 0.130 nan 8.280 nan 0.000 0.505 10 I N -0.234 120.386 120.570 0.083 0.000 2.208 10 I HA -0.319 3.853 4.170 0.003 0.000 0.245 10 I C 2.577 178.664 176.117 -0.049 0.000 1.097 10 I CA 1.646 62.949 61.300 0.005 0.000 1.363 10 I CB -0.951 37.085 38.000 0.061 0.000 1.051 10 I HN 0.399 nan 8.210 nan 0.000 0.413 11 G N -0.366 108.421 108.800 -0.022 0.000 2.484 11 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 11 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 11 G C 1.202 176.073 174.900 -0.048 0.000 1.130 11 G CA 0.498 45.584 45.100 -0.022 0.000 0.784 11 G HN 0.271 nan 8.290 nan 0.000 0.543 12 D N 0.633 120.982 120.400 -0.085 0.000 2.289 12 D HA 0.198 4.840 4.640 0.003 0.000 0.207 12 D C 1.667 177.872 176.300 -0.159 0.000 0.966 12 D CA 0.309 54.245 54.000 -0.107 0.000 0.868 12 D CB 0.132 40.869 40.800 -0.105 0.000 0.943 12 D HN 0.279 nan 8.370 nan 0.000 0.514 13 A N 1.002 123.688 122.820 -0.224 0.000 2.462 13 A HA 0.156 4.478 4.320 0.003 0.000 0.243 13 A C 0.467 177.988 177.584 -0.105 0.000 1.076 13 A CA -0.124 51.778 52.037 -0.225 0.000 0.773 13 A CB 0.213 19.059 19.000 -0.257 0.000 1.010 13 A HN 0.011 nan 8.150 nan 0.000 0.493 14 K N 2.851 123.205 120.400 -0.076 0.000 2.234 14 K HA 0.256 4.578 4.320 0.003 0.000 0.277 14 K C 0.145 176.738 176.600 -0.013 0.000 1.038 14 K CA -0.560 55.706 56.287 -0.035 0.000 0.888 14 K CB 0.568 33.053 32.500 -0.026 0.000 1.091 14 K HN 0.729 nan 8.250 nan 0.000 0.467 15 K N 4.054 124.454 120.400 -0.001 0.000 2.484 15 K HA -0.010 4.312 4.320 0.003 0.000 0.280 15 K C -0.790 175.826 176.600 0.028 0.000 1.013 15 K CA 0.300 56.596 56.287 0.016 0.000 1.029 15 K CB 0.665 33.177 32.500 0.020 0.000 0.902 15 K HN 0.605 nan 8.250 nan 0.000 0.481 16 Q N 1.475 121.297 119.800 0.036 0.000 2.501 16 Q HA 0.299 4.641 4.340 0.003 0.000 0.288 16 Q C -1.231 174.806 176.000 0.062 0.000 1.051 16 Q CA -1.090 54.744 55.803 0.052 0.000 0.788 16 Q CB 2.884 31.650 28.738 0.047 0.000 1.469 16 Q HN 0.707 nan 8.270 nan 0.000 0.416 17 T N 1.610 116.220 114.554 0.094 0.000 3.317 17 T HA 0.371 4.723 4.350 0.003 0.000 0.361 17 T C -0.476 174.294 174.700 0.116 0.000 1.499 17 T CA -0.347 61.813 62.100 0.099 0.000 1.529 17 T CB -0.109 68.854 68.868 0.158 0.000 0.997 17 T HN 0.254 nan 8.240 nan 0.000 0.624 18 L N 2.978 124.242 121.223 0.069 0.000 2.380 18 L HA 0.678 5.020 4.340 0.003 0.000 0.273 18 L C 0.452 177.363 176.870 0.068 0.000 1.138 18 L CA -0.672 54.221 54.840 0.088 0.000 0.832 18 L CB 0.789 42.892 42.059 0.072 0.000 1.124 18 L HN 0.314 nan 8.230 nan 0.000 0.454 19 V N 0.599 120.576 119.914 0.105 0.000 2.962 19 V HA 0.581 4.703 4.120 0.003 0.000 0.313 19 V C -0.746 175.373 176.094 0.042 0.000 1.099 19 V CA -1.017 61.316 62.300 0.054 0.000 0.971 19 V CB 1.977 33.843 31.823 0.072 0.000 1.028 19 V HN 0.753 nan 8.190 nan 0.000 0.430 20 K N 2.400 122.772 120.400 -0.046 0.000 2.394 20 K HA 0.745 5.067 4.320 0.003 0.000 0.260 20 K C -1.667 174.838 176.600 -0.157 0.000 0.967 20 K CA -0.560 55.589 56.287 -0.231 0.000 0.855 20 K CB 1.920 34.280 32.500 -0.233 0.000 1.101 20 K HN 0.745 nan 8.250 nan 0.000 0.433 21 V N 3.506 123.324 119.914 -0.161 0.000 2.417 21 V HA 0.315 4.437 4.120 0.003 0.000 0.291 21 V C -0.305 175.766 176.094 -0.038 0.000 1.024 21 V CA -0.676 61.614 62.300 -0.017 0.000 0.861 21 V CB 1.792 33.654 31.823 0.064 0.000 0.985 21 V HN 0.807 nan 8.190 nan 0.000 0.436 22 T N 7.053 121.624 114.554 0.029 0.000 2.794 22 T HA 0.755 5.107 4.350 0.003 0.000 0.280 22 T C -0.627 174.151 174.700 0.130 0.000 0.987 22 T CA -0.392 61.735 62.100 0.046 0.000 0.993 22 T CB 1.090 69.972 68.868 0.025 0.000 0.939 22 T HN 0.483 nan 8.240 nan 0.000 0.449 23 L N 0.708 122.013 121.223 0.136 0.000 2.403 23 L HA 0.912 5.254 4.340 0.003 0.000 0.253 23 L C -0.820 176.134 176.870 0.140 0.000 1.045 23 L CA -1.658 53.289 54.840 0.179 0.000 0.845 23 L CB 1.138 43.331 42.059 0.223 0.000 1.447 23 L HN 0.713 nan 8.230 nan 0.000 0.411 24 K N -0.796 119.685 120.400 0.134 0.000 2.512 24 K HA 1.017 5.339 4.320 0.003 0.000 0.263 24 K C -0.346 176.312 176.600 0.096 0.000 0.966 24 K CA -0.397 55.953 56.287 0.104 0.000 0.851 24 K CB 2.453 34.998 32.500 0.076 0.000 1.395 24 K HN 1.383 nan 8.250 nan 0.000 0.440 25 G N 0.533 109.381 108.800 0.080 0.000 2.356 25 G HA2 0.018 3.980 3.960 0.003 0.000 0.266 25 G HA3 0.018 3.980 3.960 0.003 0.000 0.266 25 G C -1.614 173.320 174.900 0.056 0.000 1.312 25 G CA -1.006 44.130 45.100 0.060 0.000 0.922 25 G HN 0.482 nan 8.290 nan 0.000 0.480 26 Q N 1.012 120.834 119.800 0.037 0.000 3.027 26 Q HA 0.435 4.777 4.340 0.003 0.000 0.260 26 Q C 1.336 177.360 176.000 0.041 0.000 1.379 26 Q CA -0.250 55.573 55.803 0.032 0.000 1.038 26 Q CB 0.320 29.065 28.738 0.012 0.000 1.578 26 Q HN 0.423 nan 8.270 nan 0.000 0.571 27 L N 0.091 121.364 121.223 0.084 0.000 2.478 27 L HA -0.060 4.282 4.340 0.003 0.000 0.223 27 L C 2.032 178.992 176.870 0.151 0.000 1.140 27 L CA 0.717 55.642 54.840 0.142 0.000 0.842 27 L CB -0.115 42.089 42.059 0.241 0.000 0.953 27 L HN 0.428 nan 8.230 nan 0.000 0.452 28 K N 0.393 120.853 120.400 0.100 0.000 2.228 28 K HA -0.113 4.209 4.320 0.003 0.000 0.202 28 K C 1.569 178.200 176.600 0.051 0.000 1.051 28 K CA 0.787 57.127 56.287 0.088 0.000 0.960 28 K CB 0.282 32.821 32.500 0.065 0.000 0.743 28 K HN 0.218 nan 8.250 nan 0.000 0.458 29 E N 0.136 120.349 120.200 0.022 0.000 2.358 29 E HA -0.034 4.317 4.350 0.003 0.000 0.195 29 E C -0.044 176.523 176.600 -0.054 0.000 1.010 29 E CA 0.159 56.552 56.400 -0.012 0.000 0.856 29 E CB 0.375 30.064 29.700 -0.020 0.000 0.795 29 E HN -0.061 nan 8.360 nan 0.000 0.504 30 V N 0.497 120.360 119.914 -0.086 0.000 2.686 30 V HA 0.162 4.283 4.120 0.003 0.000 0.295 30 V C 0.375 176.300 176.094 -0.281 0.000 1.057 30 V CA -0.230 61.925 62.300 -0.243 0.000 1.012 30 V CB 1.737 33.326 31.823 -0.390 0.000 1.006 30 V HN -0.060 nan 8.190 nan 0.000 0.477 31 T N 5.166 119.563 114.554 -0.261 0.000 2.809 31 T HA 0.586 4.938 4.350 0.003 0.000 0.296 31 T C -0.765 173.871 174.700 -0.107 0.000 1.015 31 T CA -0.229 61.797 62.100 -0.122 0.000 0.954 31 T CB -0.238 68.611 68.868 -0.033 0.000 0.950 31 T HN 0.294 nan 8.240 nan 0.000 0.450 32 F N 6.345 126.335 119.950 0.067 0.000 2.385 32 F HA 0.509 5.039 4.527 0.005 0.000 0.336 32 F C -1.271 174.462 175.800 -0.112 0.000 1.100 32 F CA -1.975 55.955 58.000 -0.117 0.000 1.116 32 F CB 0.642 39.509 39.000 -0.221 0.000 1.166 32 F HN 0.389 nan 8.300 nan 0.000 0.511 33 P HA 0.173 nan 4.420 nan 0.000 0.278 33 P C 0.099 177.385 177.300 -0.024 0.000 1.258 33 P CA -0.404 62.694 63.100 -0.003 0.000 0.811 33 P CB 1.093 32.782 31.700 -0.018 0.000 1.063 34 E N 0.132 120.321 120.200 -0.019 0.000 2.333 34 E HA -0.099 4.252 4.350 0.003 0.000 0.198 34 E C 1.487 178.062 176.600 -0.041 0.000 1.007 34 E CA 1.614 57.995 56.400 -0.031 0.000 0.845 34 E CB -0.580 29.107 29.700 -0.022 0.000 0.766 34 E HN 0.639 nan 8.360 nan 0.000 0.507 35 T N -1.390 113.141 114.554 -0.039 0.000 3.055 35 T HA 0.065 4.417 4.350 0.003 0.000 0.265 35 T C 1.226 175.903 174.700 -0.038 0.000 1.111 35 T CA 0.234 62.315 62.100 -0.032 0.000 1.118 35 T CB 0.057 68.911 68.868 -0.024 0.000 0.909 35 T HN -0.053 nan 8.240 nan 0.000 0.501 36 I N 1.307 121.832 120.570 -0.075 0.000 2.354 36 I HA 0.350 4.522 4.170 0.003 0.000 0.292 36 I C 0.032 176.088 176.117 -0.101 0.000 0.989 36 I CA -1.070 60.178 61.300 -0.087 0.000 1.188 36 I CB 1.902 39.788 38.000 -0.190 0.000 1.342 36 I HN -0.060 nan 8.210 nan 0.000 0.457 37 K N 5.857 126.239 120.400 -0.030 0.000 2.316 37 K HA 0.403 4.725 4.320 0.003 0.000 0.289 37 K C -1.064 175.454 176.600 -0.136 0.000 1.070 37 K CA -0.222 56.017 56.287 -0.081 0.000 0.928 37 K CB 1.089 33.626 32.500 0.063 0.000 1.039 37 K HN 0.430 nan 8.250 nan 0.000 0.480 38 V N 6.300 125.940 119.914 -0.457 0.000 2.555 38 V HA 0.525 4.647 4.120 0.003 0.000 0.302 38 V C -1.561 174.115 176.094 -0.695 0.000 1.038 38 V CA -0.668 61.318 62.300 -0.525 0.000 0.887 38 V CB 0.940 32.223 31.823 -0.899 0.000 0.991 38 V HN 0.668 nan 8.190 nan 0.000 0.434 39 F N 7.556 127.432 119.950 -0.124 0.000 2.552 39 F HA 0.553 5.080 4.527 -0.000 0.000 0.369 39 F C 0.294 176.050 175.800 -0.074 0.000 1.112 39 F CA -0.674 57.291 58.000 -0.059 0.000 1.129 39 F CB 1.004 40.032 39.000 0.047 0.000 1.360 39 F HN 0.672 nan 8.300 nan 0.000 0.473 40 N N 1.289 119.990 118.700 0.002 0.000 2.357 40 N HA 0.433 5.175 4.740 0.003 0.000 0.284 40 N C -1.237 174.298 175.510 0.043 0.000 1.236 40 N CA -0.739 52.325 53.050 0.023 0.000 0.774 40 N CB 2.068 40.547 38.487 -0.014 0.000 1.534 40 N HN 0.511 nan 8.380 nan 0.000 0.478 41 N N -1.113 117.625 118.700 0.064 0.000 2.717 41 N HA 0.312 5.054 4.740 0.003 0.000 0.314 41 N C 1.314 176.870 175.510 0.077 0.000 1.324 41 N CA -0.510 52.577 53.050 0.062 0.000 0.902 41 N CB 0.074 38.594 38.487 0.055 0.000 1.126 41 N HN 0.717 nan 8.380 nan 0.000 0.579 42 C N -2.677 116.663 119.300 0.068 0.000 2.448 42 C HA 0.201 4.663 4.460 0.003 0.000 0.280 42 C C 1.667 176.703 174.990 0.076 0.000 1.398 42 C CA 0.266 59.328 59.018 0.073 0.000 1.774 42 C CB -1.268 26.505 27.740 0.055 0.000 1.888 42 C HN 0.609 nan 8.230 nan 0.000 0.519 43 K N 0.969 121.411 120.400 0.070 0.000 2.240 43 K HA 0.131 4.453 4.320 0.003 0.000 0.202 43 K C 1.070 177.717 176.600 0.078 0.000 1.053 43 K CA 1.334 57.660 56.287 0.065 0.000 0.973 43 K CB 0.233 32.763 32.500 0.050 0.000 0.924 43 K HN 0.665 nan 8.250 nan 0.000 0.477 44 T N -1.903 112.699 114.554 0.081 0.000 2.887 44 T HA 0.746 5.098 4.350 0.003 0.000 0.292 44 T C -0.206 174.552 174.700 0.097 0.000 1.087 44 T CA -0.748 61.404 62.100 0.087 0.000 1.009 44 T CB 2.366 71.274 68.868 0.066 0.000 1.203 44 T HN 0.196 nan 8.240 nan 0.000 0.518 45 G N -0.301 108.558 108.800 0.098 0.000 2.576 45 G HA2 0.569 4.530 3.960 0.003 0.000 0.290 45 G HA3 0.569 4.530 3.960 0.003 0.000 0.290 45 G C -1.474 173.469 174.900 0.071 0.000 1.442 45 G CA -0.755 44.400 45.100 0.091 0.000 0.792 45 G HN 0.848 nan 8.290 nan 0.000 0.491 46 T N 1.062 115.656 114.554 0.068 0.000 2.841 46 T HA 0.621 4.973 4.350 0.003 0.000 0.285 46 T C -0.273 174.417 174.700 -0.017 0.000 0.991 46 T CA -0.318 61.772 62.100 -0.016 0.000 0.966 46 T CB 1.051 69.894 68.868 -0.042 0.000 0.962 46 T HN 0.466 nan 8.240 nan 0.000 0.438 47 L N 3.065 124.194 121.223 -0.157 0.000 2.346 47 L HA 0.726 5.068 4.340 0.003 0.000 0.274 47 L C -1.120 175.594 176.870 -0.259 0.000 1.007 47 L CA -1.024 53.755 54.840 -0.100 0.000 0.818 47 L CB 1.428 43.470 42.059 -0.029 0.000 1.284 47 L HN 0.552 nan 8.230 nan 0.000 0.424 48 F N 0.579 120.575 119.950 0.077 0.000 2.529 48 F HA 0.842 5.371 4.527 0.003 0.000 0.320 48 F C 0.581 176.406 175.800 0.043 0.000 1.118 48 F CA -0.496 57.550 58.000 0.076 0.000 0.915 48 F CB 2.364 41.428 39.000 0.107 0.000 1.161 48 F HN 0.565 nan 8.300 nan 0.000 0.445 49 G N 1.503 110.433 108.800 0.217 0.000 2.356 49 G HA2 0.282 4.244 3.960 0.003 0.000 0.294 49 G HA3 0.282 4.244 3.960 0.003 0.000 0.294 49 G C -2.333 172.656 174.900 0.150 0.000 1.423 49 G CA -0.951 44.235 45.100 0.143 0.000 0.806 49 G HN 0.422 nan 8.290 nan 0.000 0.527 50 D N -0.182 120.290 120.400 0.121 0.000 2.389 50 D HA 0.060 4.702 4.640 0.003 0.000 0.247 50 D C 1.238 177.661 176.300 0.205 0.000 1.128 50 D CA -0.545 53.542 54.000 0.144 0.000 0.884 50 D CB 0.698 41.553 40.800 0.092 0.000 1.194 50 D HN 0.436 nan 8.370 nan 0.000 0.441 51 W N 3.773 125.088 121.300 0.025 0.000 2.350 51 W HA -0.281 4.381 4.660 0.002 0.000 0.289 51 W C 1.359 177.895 176.519 0.028 0.000 1.215 51 W CA 1.013 58.374 57.345 0.027 0.000 1.236 51 W CB 0.186 29.661 29.460 0.026 0.000 1.130 51 W HN 0.580 nan 8.180 nan 0.000 0.541 52 A N 0.189 123.012 122.820 0.004 0.000 2.015 52 A HA -0.206 4.116 4.320 0.003 0.000 0.219 52 A C 1.589 179.098 177.584 -0.125 0.000 1.163 52 A CA 1.908 53.883 52.037 -0.104 0.000 0.646 52 A CB -0.707 18.282 19.000 -0.018 0.000 0.806 52 A HN 0.268 nan 8.150 nan 0.000 0.448 53 D N -0.684 119.677 120.400 -0.065 0.000 2.262 53 D HA 0.008 4.650 4.640 0.003 0.000 0.212 53 D C 2.058 178.327 176.300 -0.051 0.000 0.964 53 D CA 1.044 55.014 54.000 -0.049 0.000 0.875 53 D CB -0.195 40.595 40.800 -0.018 0.000 0.996 53 D HN 0.231 nan 8.370 nan 0.000 0.497 54 V N 1.574 121.456 119.914 -0.053 0.000 2.323 54 V HA -0.190 3.932 4.120 0.003 0.000 0.244 54 V C 2.525 178.499 176.094 -0.200 0.000 1.041 54 V CA 1.367 63.668 62.300 0.003 0.000 1.025 54 V CB -0.388 31.542 31.823 0.179 0.000 0.656 54 V HN 0.104 nan 8.190 nan 0.000 0.451 55 K N 0.682 120.638 120.400 -0.739 0.000 2.020 55 K HA -0.180 4.141 4.320 0.003 0.000 0.212 55 K C -0.071 176.275 176.600 -0.423 0.000 1.050 55 K CA 2.152 57.849 56.287 -0.983 0.000 0.929 55 K CB -1.146 30.424 32.500 -1.550 0.000 0.714 55 K HN 0.436 nan 8.250 nan 0.000 0.443 56 P HA -0.158 nan 4.420 nan 0.000 0.221 56 P C 1.350 178.589 177.300 -0.102 0.000 1.150 56 P CA 0.999 64.001 63.100 -0.163 0.000 0.800 56 P CB -0.161 31.468 31.700 -0.117 0.000 0.787 57 F N 1.409 121.248 119.950 -0.185 0.000 2.102 57 F HA -0.162 4.367 4.527 0.004 0.000 0.298 57 F C 2.154 177.855 175.800 -0.165 0.000 1.105 57 F CA 1.473 59.383 58.000 -0.150 0.000 1.239 57 F CB -1.107 37.828 39.000 -0.109 0.000 0.991 57 F HN -0.298 nan 8.300 nan 0.000 0.474 58 L N 0.030 121.038 121.223 -0.359 0.000 2.056 58 L HA -0.177 4.165 4.340 0.003 0.000 0.207 58 L C 2.467 179.136 176.870 -0.335 0.000 1.078 58 L CA 1.671 56.236 54.840 -0.458 0.000 0.749 58 L CB -0.857 40.968 42.059 -0.390 0.000 0.901 58 L HN 0.177 nan 8.230 nan 0.000 0.433 59 E N 0.833 120.892 120.200 -0.235 0.000 2.085 59 E HA -0.228 4.124 4.350 0.003 0.000 0.194 59 E C 2.109 178.599 176.600 -0.184 0.000 0.994 59 E CA 1.678 57.982 56.400 -0.160 0.000 0.801 59 E CB -0.126 29.500 29.700 -0.124 0.000 0.743 59 E HN 0.366 nan 8.360 nan 0.000 0.453 60 A N 0.321 123.000 122.820 -0.236 0.000 1.969 60 A HA -0.100 4.222 4.320 0.003 0.000 0.218 60 A C 1.711 179.138 177.584 -0.262 0.000 1.169 60 A CA 1.513 53.420 52.037 -0.217 0.000 0.635 60 A CB -0.304 18.583 19.000 -0.189 0.000 0.810 60 A HN 0.316 nan 8.150 nan 0.000 0.445 61 N N -0.264 118.195 118.700 -0.401 0.000 2.214 61 N HA 0.001 4.743 4.740 0.003 0.000 0.214 61 N C 0.959 176.317 175.510 -0.253 0.000 1.132 61 N CA 0.472 53.294 53.050 -0.379 0.000 0.856 61 N CB 0.277 38.396 38.487 -0.613 0.000 1.020 61 N HN 0.723 nan 8.380 nan 0.000 0.509 62 K N 0.915 121.202 120.400 -0.188 0.000 2.228 62 K HA -0.140 4.182 4.320 0.003 0.000 0.205 62 K C 1.005 177.572 176.600 -0.056 0.000 1.045 62 K CA 1.165 57.398 56.287 -0.089 0.000 0.931 62 K CB 0.065 32.534 32.500 -0.052 0.000 0.727 62 K HN 0.043 nan 8.250 nan 0.000 0.458 63 E N 0.968 121.125 120.200 -0.072 0.000 2.371 63 E HA -0.025 4.327 4.350 0.003 0.000 0.194 63 E C 1.244 177.817 176.600 -0.045 0.000 1.012 63 E CA 0.813 57.183 56.400 -0.049 0.000 0.860 63 E CB 0.285 29.956 29.700 -0.050 0.000 0.811 63 E HN 0.433 nan 8.360 nan 0.000 0.502 64 K N -0.239 120.121 120.400 -0.066 0.000 2.354 64 K HA 0.232 4.554 4.320 0.003 0.000 0.194 64 K C 0.600 177.185 176.600 -0.026 0.000 1.045 64 K CA 0.054 56.310 56.287 -0.051 0.000 1.026 64 K CB 0.842 33.294 32.500 -0.080 0.000 0.866 64 K HN -0.042 nan 8.250 nan 0.000 0.530 65 I N 1.525 122.078 120.570 -0.028 0.000 2.304 65 I HA 0.050 4.222 4.170 0.003 0.000 0.291 65 I C 1.271 177.427 176.117 0.064 0.000 1.018 65 I CA -0.094 61.224 61.300 0.030 0.000 1.260 65 I CB 1.424 39.439 38.000 0.026 0.000 1.390 65 I HN 0.163 nan 8.210 nan 0.000 0.475 66 E N 3.756 123.997 120.200 0.067 0.000 2.051 66 E HA -0.115 4.237 4.350 0.003 0.000 0.189 66 E C -0.029 176.608 176.600 0.061 0.000 0.979 66 E CA 0.992 57.424 56.400 0.053 0.000 0.803 66 E CB 0.496 30.220 29.700 0.040 0.000 0.761 66 E HN 0.648 nan 8.360 nan 0.000 0.451 67 D N -2.169 118.288 120.400 0.094 0.000 2.623 67 D HA 0.227 4.869 4.640 0.003 0.000 0.241 67 D C -1.782 174.619 176.300 0.168 0.000 1.241 67 D CA -0.566 53.469 54.000 0.059 0.000 0.788 67 D CB 1.305 42.109 40.800 0.007 0.000 1.413 67 D HN 0.098 nan 8.370 nan 0.000 0.429 68 Y N -0.921 119.401 120.300 0.037 0.000 2.624 68 Y HA 0.728 5.280 4.550 0.003 0.000 0.334 68 Y C -1.992 173.929 175.900 0.034 0.000 1.155 68 Y CA -1.025 57.104 58.100 0.048 0.000 1.046 68 Y CB 0.859 39.366 38.460 0.079 0.000 1.316 68 Y HN 0.128 nan 8.280 nan 0.000 0.457 69 V N 2.648 122.682 119.914 0.199 0.000 2.656 69 V HA 0.684 4.806 4.120 0.003 0.000 0.307 69 V C -0.902 175.301 176.094 0.181 0.000 1.051 69 V CA -0.906 61.454 62.300 0.100 0.000 0.893 69 V CB 1.744 33.583 31.823 0.025 0.000 0.999 69 V HN 0.746 nan 8.190 nan 0.000 0.426 70 V N 3.866 123.860 119.914 0.133 0.000 2.448 70 V HA 0.511 4.633 4.120 0.003 0.000 0.295 70 V C -0.273 175.798 176.094 -0.038 0.000 1.025 70 V CA -0.657 61.683 62.300 0.067 0.000 0.859 70 V CB 1.728 33.573 31.823 0.037 0.000 0.988 70 V HN 0.950 nan 8.190 nan 0.000 0.431 71 E N 4.110 124.278 120.200 -0.054 0.000 2.195 71 E HA 0.546 4.898 4.350 0.003 0.000 0.271 71 E C -0.732 175.815 176.600 -0.090 0.000 0.923 71 E CA -0.676 55.683 56.400 -0.069 0.000 0.790 71 E CB 2.317 31.988 29.700 -0.048 0.000 1.155 71 E HN 0.691 nan 8.360 nan 0.000 0.402 72 N N 1.826 120.465 118.700 -0.102 0.000 2.446 72 N HA 0.058 4.800 4.740 0.003 0.000 0.272 72 N C -1.166 174.287 175.510 -0.095 0.000 1.127 72 N CA -0.189 52.792 53.050 -0.116 0.000 0.896 72 N CB 2.145 40.511 38.487 -0.202 0.000 1.658 72 N HN 0.472 nan 8.380 nan 0.000 0.483 73 D N 1.177 121.526 120.400 -0.086 0.000 2.448 73 D HA 0.411 5.053 4.640 0.003 0.000 0.256 73 D C -0.623 175.630 176.300 -0.077 0.000 1.108 73 D CA 0.432 54.384 54.000 -0.081 0.000 0.848 73 D CB 1.039 41.782 40.800 -0.096 0.000 1.281 73 D HN 0.681 nan 8.370 nan 0.000 0.509 74 A N 0.017 122.793 122.820 -0.074 0.000 2.606 74 A HA 0.790 5.112 4.320 0.003 0.000 0.293 74 A C -1.320 176.244 177.584 -0.034 0.000 1.082 74 A CA -0.688 51.317 52.037 -0.053 0.000 0.685 74 A CB 1.981 20.940 19.000 -0.068 0.000 1.284 74 A HN -0.011 nan 8.150 nan 0.000 0.408 75 R N 1.294 121.788 120.500 -0.011 0.000 2.538 75 R HA 0.526 4.868 4.340 0.003 0.000 0.292 75 R C -0.494 175.822 176.300 0.027 0.000 1.008 75 R CA -0.157 55.948 56.100 0.009 0.000 0.896 75 R CB 0.268 30.570 30.300 0.004 0.000 1.187 75 R HN 0.736 nan 8.270 nan 0.000 0.440 76 N N 0.965 119.690 118.700 0.042 0.000 2.708 76 N HA -0.216 4.526 4.740 0.003 0.000 0.249 76 N C -1.162 174.369 175.510 0.034 0.000 1.097 76 N CA 1.466 54.541 53.050 0.041 0.000 0.710 76 N CB -0.984 37.526 38.487 0.039 0.000 1.032 76 N HN 0.561 nan 8.380 nan 0.000 0.551 77 S N -1.014 114.706 115.700 0.033 0.000 2.465 77 S HA 0.631 5.103 4.470 0.003 0.000 0.279 77 S C 1.141 175.765 174.600 0.040 0.000 1.201 77 S CA 0.155 58.378 58.200 0.039 0.000 1.053 77 S CB 1.378 64.597 63.200 0.031 0.000 0.953 77 S HN 0.355 nan 8.310 nan 0.000 0.488 78 A N 5.919 128.765 122.820 0.043 0.000 1.942 78 A HA 0.348 4.670 4.320 0.003 0.000 0.209 78 A C 0.686 178.293 177.584 0.037 0.000 1.214 78 A CA 0.145 52.196 52.037 0.023 0.000 0.686 78 A CB -0.056 18.943 19.000 -0.003 0.000 0.871 78 A HN 0.742 nan 8.150 nan 0.000 0.460 79 I N 2.114 122.737 120.570 0.088 0.000 2.452 79 I HA 0.241 4.413 4.170 0.003 0.000 0.287 79 I C -2.489 173.767 176.117 0.232 0.000 1.079 79 I CA -2.272 59.120 61.300 0.153 0.000 1.387 79 I CB -0.083 38.023 38.000 0.177 0.000 1.404 79 I HN 0.057 nan 8.210 nan 0.000 0.522 80 P HA 0.293 nan 4.420 nan 0.000 0.276 80 P C -0.511 177.029 177.300 0.400 0.000 1.252 80 P CA -0.335 62.928 63.100 0.273 0.000 0.802 80 P CB 0.518 32.341 31.700 0.206 0.000 1.035 81 F N 0.014 119.996 119.950 0.054 0.000 2.370 81 F HA 0.298 4.827 4.527 0.003 0.000 0.324 81 F C 0.715 176.532 175.800 0.029 0.000 1.116 81 F CA -0.837 57.185 58.000 0.037 0.000 1.123 81 F CB 0.107 39.123 39.000 0.027 0.000 1.238 81 F HN 0.093 nan 8.300 nan 0.000 0.536 82 L N 2.475 123.753 121.223 0.092 0.000 2.416 82 L HA 0.126 4.468 4.340 0.003 0.000 0.272 82 L C -0.074 176.838 176.870 0.070 0.000 1.161 82 L CA -0.095 54.770 54.840 0.040 0.000 0.845 82 L CB -0.006 42.032 42.059 -0.034 0.000 1.119 82 L HN 0.426 nan 8.230 nan 0.000 0.464 83 D N 3.972 124.402 120.400 0.050 0.000 2.358 83 D HA 0.058 4.699 4.640 0.003 0.000 0.258 83 D C 0.731 177.045 176.300 0.023 0.000 1.223 83 D CA 0.380 54.403 54.000 0.039 0.000 0.886 83 D CB 0.650 41.466 40.800 0.026 0.000 1.120 83 D HN 0.555 nan 8.370 nan 0.000 0.482 84 L N 3.513 124.752 121.223 0.027 0.000 2.554 84 L HA 0.106 4.448 4.340 0.003 0.000 0.225 84 L C 2.151 179.027 176.870 0.010 0.000 1.104 84 L CA 0.019 54.869 54.840 0.017 0.000 0.866 84 L CB 0.031 42.106 42.059 0.025 0.000 1.047 84 L HN 0.295 nan 8.230 nan 0.000 0.468 85 K N 0.311 120.717 120.400 0.009 0.000 2.211 85 K HA -0.102 4.220 4.320 0.003 0.000 0.203 85 K C 0.494 177.095 176.600 0.001 0.000 1.050 85 K CA 0.996 57.286 56.287 0.005 0.000 0.945 85 K CB 0.072 32.573 32.500 0.002 0.000 0.732 85 K HN 0.296 nan 8.250 nan 0.000 0.451 86 D N 0.284 120.684 120.400 0.000 0.000 2.440 86 D HA 0.132 4.774 4.640 0.003 0.000 0.216 86 D C 0.264 176.562 176.300 -0.004 0.000 1.150 86 D CA 0.043 54.042 54.000 -0.002 0.000 0.832 86 D CB 0.480 41.278 40.800 -0.003 0.000 0.992 86 D HN 0.117 nan 8.370 nan 0.000 0.502 87 I N 1.391 121.959 120.570 -0.004 0.000 2.529 87 I HA 0.005 4.176 4.170 0.003 0.000 0.284 87 I C 1.020 177.133 176.117 -0.006 0.000 1.082 87 I CA -0.289 61.007 61.300 -0.007 0.000 1.406 87 I CB 0.503 38.498 38.000 -0.009 0.000 1.405 87 I HN -0.303 nan 8.210 nan 0.000 0.548 88 N N 5.451 124.147 118.700 -0.007 0.000 3.303 88 N HA 0.417 5.159 4.740 0.003 0.000 0.304 88 N C -0.747 174.760 175.510 -0.005 0.000 1.302 88 N CA 0.002 53.049 53.050 -0.005 0.000 1.213 88 N CB -0.108 38.376 38.487 -0.005 0.000 1.481 88 N HN 0.751 nan 8.380 nan 0.000 0.546 89 A N 0.664 123.482 122.820 -0.004 0.000 2.557 89 A HA 0.626 4.948 4.320 0.003 0.000 0.292 89 A C -1.148 176.436 177.584 -0.001 0.000 1.139 89 A CA -0.913 51.121 52.037 -0.004 0.000 0.665 89 A CB 1.042 20.037 19.000 -0.008 0.000 1.285 89 A HN 0.385 nan 8.150 nan 0.000 0.433 90 R N 0.309 120.809 120.500 -0.000 0.000 2.310 90 R HA 0.676 5.018 4.340 0.003 0.000 0.324 90 R C -1.965 174.337 176.300 0.003 0.000 0.955 90 R CA -0.313 55.788 56.100 0.002 0.000 0.830 90 R CB 0.445 30.747 30.300 0.002 0.000 1.154 90 R HN 0.518 nan 8.270 nan 0.000 0.458 91 I N 3.685 124.258 120.570 0.005 0.000 2.418 91 I HA 0.260 4.432 4.170 0.003 0.000 0.287 91 I C -0.225 175.900 176.117 0.013 0.000 1.008 91 I CA -0.540 60.765 61.300 0.008 0.000 1.104 91 I CB 1.873 39.878 38.000 0.008 0.000 1.264 91 I HN 0.483 nan 8.210 nan 0.000 0.438 92 E N 6.241 126.450 120.200 0.015 0.000 2.318 92 E HA 0.413 4.765 4.350 0.003 0.000 0.265 92 E C -2.289 174.325 176.600 0.023 0.000 1.069 92 E CA -1.813 54.598 56.400 0.017 0.000 0.893 92 E CB 0.391 30.101 29.700 0.016 0.000 1.076 92 E HN 0.233 nan 8.360 nan 0.000 0.414 93 P HA 0.086 nan 4.420 nan 0.000 0.269 93 P C 0.681 178.000 177.300 0.033 0.000 1.209 93 P CA 0.627 63.744 63.100 0.028 0.000 0.776 93 P CB 0.432 32.145 31.700 0.022 0.000 0.876 94 G N 0.976 109.802 108.800 0.044 0.000 2.225 94 G HA2 -0.203 3.759 3.960 0.003 0.000 0.254 94 G HA3 -0.203 3.759 3.960 0.003 0.000 0.254 94 G C 0.466 175.401 174.900 0.059 0.000 0.988 94 G CA 0.033 45.163 45.100 0.049 0.000 0.625 94 G HN 0.874 nan 8.290 nan 0.000 0.527 95 A N 0.289 123.141 122.820 0.052 0.000 2.477 95 A HA 0.623 4.945 4.320 0.003 0.000 0.246 95 A C 0.381 178.012 177.584 0.078 0.000 1.078 95 A CA 0.408 52.472 52.037 0.044 0.000 0.770 95 A CB 0.197 19.211 19.000 0.023 0.000 1.011 95 A HN 0.977 nan 8.150 nan 0.000 0.494 96 L N 3.669 124.923 121.223 0.053 0.000 2.318 96 L HA 0.483 4.825 4.340 0.003 0.000 0.277 96 L C -0.816 175.901 176.870 -0.256 0.000 1.008 96 L CA 0.092 54.971 54.840 0.066 0.000 0.846 96 L CB 0.766 42.923 42.059 0.164 0.000 1.220 96 L HN 0.565 nan 8.230 nan 0.000 0.423 97 I N 3.128 123.420 120.570 -0.464 0.000 2.418 97 I HA 0.419 4.591 4.170 0.003 0.000 0.287 97 I C 0.181 175.838 176.117 -0.766 0.000 1.008 97 I CA -0.504 60.528 61.300 -0.447 0.000 1.104 97 I CB 1.882 39.764 38.000 -0.196 0.000 1.264 97 I HN 0.564 nan 8.210 nan 0.000 0.438 98 R N 3.084 123.206 120.500 -0.630 0.000 2.583 98 R HA 0.266 4.608 4.340 0.003 0.000 0.268 98 R C 0.231 176.417 176.300 -0.191 0.000 1.101 98 R CA -0.773 55.045 56.100 -0.469 0.000 1.180 98 R CB 0.695 30.843 30.300 -0.253 0.000 1.128 98 R HN 0.462 nan 8.270 nan 0.000 0.568 99 E N 1.736 121.908 120.200 -0.047 0.000 2.442 99 E HA -0.095 4.257 4.350 0.003 0.000 0.260 99 E C -0.109 176.412 176.600 -0.132 0.000 1.148 99 E CA 0.514 56.887 56.400 -0.046 0.000 0.976 99 E CB 0.396 30.117 29.700 0.035 0.000 0.967 99 E HN 0.333 nan 8.360 nan 0.000 0.454 100 K N -1.161 119.128 120.400 -0.184 0.000 3.129 100 K HA -0.139 4.183 4.320 0.003 0.000 0.273 100 K C -0.733 175.789 176.600 -0.132 0.000 1.123 100 K CA 0.375 56.541 56.287 -0.201 0.000 0.800 100 K CB -2.428 29.891 32.500 -0.301 0.000 1.238 100 K HN 0.216 nan 8.250 nan 0.000 0.492 101 V N 0.574 120.421 119.914 -0.111 0.000 2.483 101 V HA 0.338 4.460 4.120 0.003 0.000 0.295 101 V C 0.291 176.340 176.094 -0.076 0.000 1.035 101 V CA -0.739 61.505 62.300 -0.092 0.000 0.896 101 V CB 2.175 33.937 31.823 -0.101 0.000 0.986 101 V HN 0.163 nan 8.190 nan 0.000 0.447 102 E N 3.959 124.121 120.200 -0.065 0.000 2.133 102 E HA 0.558 4.909 4.350 0.003 0.000 0.274 102 E C -1.119 175.452 176.600 -0.049 0.000 0.930 102 E CA -0.183 56.184 56.400 -0.054 0.000 0.770 102 E CB 1.079 30.749 29.700 -0.050 0.000 1.104 102 E HN 0.551 nan 8.360 nan 0.000 0.403 103 I N 4.143 124.687 120.570 -0.043 0.000 2.382 103 I HA 0.435 4.607 4.170 0.003 0.000 0.286 103 I C 0.836 176.932 176.117 -0.035 0.000 1.002 103 I CA -1.004 60.273 61.300 -0.038 0.000 1.135 103 I CB 1.853 39.833 38.000 -0.033 0.000 1.288 103 I HN 0.564 nan 8.210 nan 0.000 0.448 104 G N 4.148 112.924 108.800 -0.039 0.000 2.634 104 G HA2 0.118 4.080 3.960 0.003 0.000 0.255 104 G HA3 0.118 4.080 3.960 0.003 0.000 0.255 104 G C -0.325 174.555 174.900 -0.032 0.000 1.205 104 G CA -0.452 44.622 45.100 -0.042 0.000 0.884 104 G HN 0.527 nan 8.290 nan 0.000 0.549 105 D N -0.042 120.341 120.400 -0.029 0.000 2.458 105 D HA 0.192 4.834 4.640 0.003 0.000 0.243 105 D C 0.840 177.135 176.300 -0.009 0.000 1.146 105 D CA 0.580 54.571 54.000 -0.015 0.000 0.877 105 D CB 0.929 41.724 40.800 -0.009 0.000 1.176 105 D HN 0.311 nan 8.370 nan 0.000 0.461 106 Q N -0.900 118.899 119.800 -0.000 0.000 2.461 106 Q HA -0.234 4.108 4.340 0.003 0.000 0.264 106 Q C -0.351 175.653 176.000 0.007 0.000 1.085 106 Q CA 1.022 56.830 55.803 0.008 0.000 1.006 106 Q CB -1.614 27.138 28.738 0.022 0.000 1.437 106 Q HN 0.615 nan 8.270 nan 0.000 0.514 107 A N -0.868 121.949 122.820 -0.006 0.000 2.386 107 A HA 0.548 4.870 4.320 0.003 0.000 0.246 107 A C 0.003 177.588 177.584 0.000 0.000 1.089 107 A CA 0.196 52.230 52.037 -0.006 0.000 0.790 107 A CB 0.914 19.904 19.000 -0.017 0.000 1.042 107 A HN 0.285 nan 8.150 nan 0.000 0.497 108 V N 2.738 122.655 119.914 0.005 0.000 2.482 108 V HA 0.329 4.451 4.120 0.003 0.000 0.295 108 V C -0.432 175.669 176.094 0.011 0.000 1.026 108 V CA -0.457 61.847 62.300 0.007 0.000 0.856 108 V CB 1.067 32.892 31.823 0.005 0.000 1.001 108 V HN 0.688 nan 8.190 nan 0.000 0.424 113 A N 0.574 123.403 122.820 0.015 0.000 2.425 113 A HA 0.694 5.016 4.320 0.003 0.000 0.242 113 A C -0.064 177.517 177.584 -0.005 0.000 1.077 113 A CA 0.363 52.403 52.037 0.004 0.000 0.781 113 A CB 0.118 19.119 19.000 0.001 0.000 1.020 113 A HN 0.517 nan 8.150 nan 0.000 0.494 114 I N 1.930 122.490 120.570 -0.017 0.000 2.439 114 I HA 0.282 4.454 4.170 0.003 0.000 0.285 114 I C -0.991 175.091 176.117 -0.059 0.000 1.021 114 I CA -0.078 61.200 61.300 -0.036 0.000 1.091 114 I CB 1.427 39.418 38.000 -0.015 0.000 1.242 114 I HN 0.417 nan 8.210 nan 0.000 0.439 115 L N 5.407 126.571 121.223 -0.100 0.000 2.294 115 L HA 0.479 4.821 4.340 0.003 0.000 0.283 115 L C -0.073 176.716 176.870 -0.136 0.000 1.015 115 L CA -0.563 54.214 54.840 -0.104 0.000 0.831 115 L CB 1.147 43.145 42.059 -0.102 0.000 1.217 115 L HN 0.538 nan 8.230 nan 0.000 0.420 116 N N 2.455 121.098 118.700 -0.095 0.000 2.424 116 N HA 0.250 4.992 4.740 0.003 0.000 0.257 116 N C -0.161 175.298 175.510 -0.084 0.000 1.250 116 N CA -0.375 52.623 53.050 -0.087 0.000 0.946 116 N CB 1.184 39.641 38.487 -0.050 0.000 1.175 116 N HN 0.588 nan 8.380 nan 0.000 0.477 117 I N 0.789 121.319 120.570 -0.065 0.000 2.906 117 I HA -0.038 4.133 4.170 0.003 0.000 0.302 117 I C 1.345 177.428 176.117 -0.056 0.000 1.220 117 I CA 1.650 62.917 61.300 -0.055 0.000 1.441 117 I CB -0.234 37.765 38.000 -0.002 0.000 1.336 117 I HN 0.867 nan 8.210 nan 0.000 0.565 118 G N 4.479 113.236 108.800 -0.072 0.000 2.225 118 G HA2 -0.252 3.710 3.960 0.003 0.000 0.254 118 G HA3 -0.252 3.710 3.960 0.003 0.000 0.254 118 G C 0.454 175.318 174.900 -0.060 0.000 0.988 118 G CA 0.095 45.156 45.100 -0.064 0.000 0.625 118 G HN 1.314 nan 8.290 nan 0.000 0.527 119 A N -0.285 122.497 122.820 -0.063 0.000 2.483 119 A HA 0.581 4.903 4.320 0.003 0.000 0.238 119 A C 0.337 177.887 177.584 -0.056 0.000 1.070 119 A CA 0.939 52.942 52.037 -0.057 0.000 0.770 119 A CB 0.806 19.770 19.000 -0.060 0.000 1.008 119 A HN 1.249 nan 8.150 nan 0.000 0.497 120 V N 3.178 123.063 119.914 -0.048 0.000 2.483 120 V HA 0.411 4.533 4.120 0.003 0.000 0.297 120 V C -0.539 175.529 176.094 -0.043 0.000 1.027 120 V CA -0.463 61.809 62.300 -0.046 0.000 0.855 120 V CB 1.713 33.511 31.823 -0.042 0.000 0.995 120 V HN 0.649 nan 8.190 nan 0.000 0.424 121 V N 4.184 124.071 119.914 -0.044 0.000 2.378 121 V HA 0.656 4.778 4.120 0.003 0.000 0.288 121 V C 0.873 176.936 176.094 -0.051 0.000 1.016 121 V CA -0.313 61.962 62.300 -0.042 0.000 0.840 121 V CB 1.510 33.312 31.823 -0.035 0.000 0.994 121 V HN 0.938 nan 8.190 nan 0.000 0.431 122 G N 3.121 111.884 108.800 -0.062 0.000 2.651 122 G HA2 0.514 4.476 3.960 0.003 0.000 0.260 122 G HA3 0.514 4.476 3.960 0.003 0.000 0.260 122 G C 0.331 175.163 174.900 -0.113 0.000 1.216 122 G CA 0.028 45.075 45.100 -0.089 0.000 0.913 122 G HN 1.122 nan 8.290 nan 0.000 0.535 123 A N -1.038 121.691 122.820 -0.152 0.000 2.511 123 A HA 0.511 4.833 4.320 0.003 0.000 0.242 123 A C 1.672 179.121 177.584 -0.226 0.000 1.069 123 A CA 1.147 53.091 52.037 -0.155 0.000 0.763 123 A CB -0.394 18.522 19.000 -0.140 0.000 1.001 123 A HN 2.583 nan 8.150 nan 0.000 0.498 124 G N 2.085 110.844 108.800 -0.069 0.000 2.168 124 G HA2 -0.240 3.721 3.960 0.003 0.000 0.263 124 G HA3 -0.240 3.721 3.960 0.003 0.000 0.263 124 G C 0.607 175.540 174.900 0.055 0.000 0.977 124 G CA 0.924 46.059 45.100 0.058 0.000 0.659 124 G HN 1.094 nan 8.290 nan 0.000 0.533 131 A N 0.152 122.971 122.820 -0.001 0.000 2.406 131 A HA 0.688 5.010 4.320 0.003 0.000 0.243 131 A C -0.127 177.449 177.584 -0.013 0.000 1.082 131 A CA 0.103 52.134 52.037 -0.011 0.000 0.786 131 A CB 0.972 19.964 19.000 -0.014 0.000 1.029 131 A HN 0.824 nan 8.150 nan 0.000 0.495 132 V N 2.205 122.109 119.914 -0.018 0.000 2.525 132 V HA 0.346 4.468 4.120 0.003 0.000 0.299 132 V C -0.999 175.080 176.094 -0.025 0.000 1.034 132 V CA -0.316 61.972 62.300 -0.020 0.000 0.863 132 V CB 1.271 33.084 31.823 -0.015 0.000 0.999 132 V HN 0.677 nan 8.190 nan 0.000 0.423 133 L N 4.663 125.867 121.223 -0.032 0.000 2.276 133 L HA 0.725 5.067 4.340 0.003 0.000 0.286 133 L C 0.947 177.795 176.870 -0.037 0.000 1.024 133 L CA 0.562 55.381 54.840 -0.035 0.000 0.826 133 L CB 1.336 43.371 42.059 -0.039 0.000 1.211 133 L HN 0.758 nan 8.230 nan 0.000 0.422 134 G N 1.976 110.756 108.800 -0.032 0.000 2.653 134 G HA2 0.398 4.360 3.960 0.003 0.000 0.265 134 G HA3 0.398 4.360 3.960 0.003 0.000 0.265 134 G C 0.271 175.150 174.900 -0.035 0.000 1.237 134 G CA -0.294 44.788 45.100 -0.030 0.000 0.946 134 G HN 0.787 nan 8.290 nan 0.000 0.522 135 G N -1.371 107.410 108.800 -0.031 0.000 2.178 135 G HA2 0.285 4.247 3.960 0.003 0.000 0.244 135 G HA3 0.285 4.247 3.960 0.003 0.000 0.244 135 G C 0.794 175.671 174.900 -0.038 0.000 1.213 135 G CA 0.321 45.401 45.100 -0.034 0.000 0.912 135 G HN 0.881 nan 8.290 nan 0.000 0.474 136 R N -0.249 120.226 120.500 -0.042 0.000 4.016 136 R HA -0.223 4.119 4.340 0.003 0.000 0.385 136 R C 1.179 177.456 176.300 -0.039 0.000 1.158 136 R CA 0.774 56.848 56.100 -0.042 0.000 1.117 136 R CB -1.961 28.312 30.300 -0.045 0.000 1.635 136 R HN 1.062 nan 8.270 nan 0.000 0.560 137 A N 1.231 124.028 122.820 -0.038 0.000 2.520 137 A HA 0.303 4.625 4.320 0.003 0.000 0.245 137 A C 0.376 177.939 177.584 -0.035 0.000 1.072 137 A CA 0.764 52.781 52.037 -0.035 0.000 0.761 137 A CB 0.346 19.326 19.000 -0.033 0.000 1.004 137 A HN 0.158 nan 8.150 nan 0.000 0.499 138 T N 2.991 117.525 114.554 -0.033 0.000 2.791 138 T HA 0.491 4.843 4.350 0.003 0.000 0.288 138 T C -0.424 174.257 174.700 -0.032 0.000 0.999 138 T CA -0.297 61.783 62.100 -0.033 0.000 0.952 138 T CB 0.966 69.815 68.868 -0.031 0.000 0.938 138 T HN 0.429 nan 8.240 nan 0.000 0.444 139 V N 3.120 123.014 119.914 -0.034 0.000 2.459 139 V HA 0.686 4.807 4.120 0.003 0.000 0.295 139 V C 1.086 177.157 176.094 -0.039 0.000 1.029 139 V CA -0.719 61.562 62.300 -0.032 0.000 0.874 139 V CB 1.644 33.451 31.823 -0.026 0.000 0.985 139 V HN 0.979 nan 8.190 nan 0.000 0.438 140 G N 3.935 112.713 108.800 -0.038 0.000 2.486 140 G HA2 0.261 4.223 3.960 0.003 0.000 0.272 140 G HA3 0.261 4.223 3.960 0.003 0.000 0.272 140 G C -0.149 174.705 174.900 -0.078 0.000 1.426 140 G CA -0.618 44.452 45.100 -0.050 0.000 1.058 140 G HN 0.625 nan 8.290 nan 0.000 0.531 141 K N -0.534 119.795 120.400 -0.118 0.000 2.118 141 K HA 0.275 4.597 4.320 0.003 0.000 0.267 141 K C -0.291 176.195 176.600 -0.190 0.000 0.991 141 K CA -0.560 55.561 56.287 -0.277 0.000 0.916 141 K CB 0.911 33.139 32.500 -0.454 0.000 1.041 141 K HN 0.742 nan 8.250 nan 0.000 0.455 142 H N -1.819 117.257 119.070 0.010 0.000 2.820 142 H HA -0.175 4.383 4.556 0.003 0.000 0.295 142 H C -0.361 174.983 175.328 0.027 0.000 1.187 142 H CA 0.061 56.117 56.048 0.014 0.000 1.144 142 H CB -2.058 27.711 29.762 0.011 0.000 1.354 142 H HN 0.510 nan 8.280 nan 0.000 0.395 143 C N 0.251 119.606 119.300 0.092 0.000 2.520 143 C HA 0.316 4.778 4.460 0.003 0.000 0.376 143 C C 1.149 176.229 174.990 0.150 0.000 1.268 143 C CA -0.352 58.721 59.018 0.092 0.000 2.414 143 C CB 0.733 28.497 27.740 0.041 0.000 2.521 143 C HN 0.652 nan 8.230 nan 0.000 0.618 144 H N 1.924 121.004 119.070 0.017 0.000 2.860 144 H HA 0.394 4.952 4.556 0.003 0.000 0.312 144 H C -1.170 174.160 175.328 0.003 0.000 0.995 144 H CA -0.713 55.342 56.048 0.012 0.000 1.311 144 H CB 0.447 30.219 29.762 0.016 0.000 1.478 144 H HN 0.462 nan 8.280 nan 0.000 0.508 145 I N 4.981 125.533 120.570 -0.029 0.000 2.291 145 I HA 0.153 4.325 4.170 0.003 0.000 0.290 145 I C 1.408 177.403 176.117 -0.203 0.000 1.050 145 I CA -0.122 61.110 61.300 -0.114 0.000 1.245 145 I CB 0.368 38.348 38.000 -0.034 0.000 1.405 145 I HN 0.690 nan 8.210 nan 0.000 0.478 146 G N 4.737 113.347 108.800 -0.317 0.000 2.630 146 G HA2 0.305 4.267 3.960 0.003 0.000 0.236 146 G HA3 0.305 4.267 3.960 0.003 0.000 0.236 146 G C 0.366 175.202 174.900 -0.107 0.000 1.248 146 G CA -0.338 44.591 45.100 -0.286 0.000 0.844 146 G HN 0.835 nan 8.290 nan 0.000 0.588 147 A N -0.094 122.696 122.820 -0.051 0.000 2.566 147 A HA 0.491 4.813 4.320 0.003 0.000 0.245 147 A C 1.767 179.338 177.584 -0.021 0.000 1.056 147 A CA 1.345 53.375 52.037 -0.012 0.000 0.757 147 A CB -0.520 18.484 19.000 0.007 0.000 0.979 147 A HN 2.662 nan 8.150 nan 0.000 0.508 148 G N 2.250 111.041 108.800 -0.014 0.000 2.205 148 G HA2 -0.239 3.722 3.960 0.003 0.000 0.261 148 G HA3 -0.239 3.722 3.960 0.003 0.000 0.261 148 G C 0.575 175.462 174.900 -0.021 0.000 0.980 148 G CA 0.673 45.764 45.100 -0.014 0.000 0.632 148 G HN 1.200 nan 8.290 nan 0.000 0.533 149 T N 0.698 115.233 114.554 -0.032 0.000 2.930 149 T HA 0.436 4.788 4.350 0.003 0.000 0.306 149 T C 0.413 175.096 174.700 -0.028 0.000 1.045 149 T CA 0.366 62.445 62.100 -0.036 0.000 1.134 149 T CB 1.925 70.762 68.868 -0.053 0.000 0.961 149 T HN 0.493 nan 8.240 nan 0.000 0.545 150 V N 5.246 125.145 119.914 -0.025 0.000 2.384 150 V HA 0.367 4.489 4.120 0.003 0.000 0.287 150 V C -0.044 176.035 176.094 -0.024 0.000 1.020 150 V CA -0.764 61.523 62.300 -0.022 0.000 0.850 150 V CB 1.300 33.113 31.823 -0.017 0.000 0.987 150 V HN 0.670 nan 8.190 nan 0.000 0.436 151 L N 4.784 125.992 121.223 -0.025 0.000 2.255 151 L HA 0.624 4.966 4.340 0.003 0.000 0.289 151 L C 0.848 177.704 176.870 -0.024 0.000 1.046 151 L CA -0.444 54.381 54.840 -0.026 0.000 0.816 151 L CB 1.241 43.283 42.059 -0.028 0.000 1.197 151 L HN 0.738 nan 8.230 nan 0.000 0.427 152 A N 2.801 125.608 122.820 -0.022 0.000 2.531 152 A HA 0.429 4.751 4.320 0.003 0.000 0.236 152 A C 0.748 178.319 177.584 -0.022 0.000 1.062 152 A CA 0.332 52.357 52.037 -0.020 0.000 0.760 152 A CB 0.185 19.174 19.000 -0.018 0.000 0.995 152 A HN 0.801 nan 8.150 nan 0.000 0.501 153 G N -0.540 108.247 108.800 -0.021 0.000 2.448 153 G HA2 0.517 4.478 3.960 0.003 0.000 0.285 153 G HA3 0.517 4.478 3.960 0.003 0.000 0.285 153 G C -0.765 174.120 174.900 -0.025 0.000 1.176 153 G CA -0.332 44.754 45.100 -0.024 0.000 0.852 153 G HN 1.065 nan 8.290 nan 0.000 0.530 154 V N 3.503 123.398 119.914 -0.031 0.000 2.443 154 V HA 0.185 4.307 4.120 0.003 0.000 0.272 154 V C 0.370 176.436 176.094 -0.045 0.000 1.002 154 V CA -0.578 61.701 62.300 -0.036 0.000 0.840 154 V CB 0.760 32.560 31.823 -0.038 0.000 1.042 154 V HN 0.654 nan 8.190 nan 0.000 0.446 155 I N 1.615 122.160 120.570 -0.042 0.000 2.499 155 I HA 0.179 4.351 4.170 0.003 0.000 0.243 155 I C 1.264 177.338 176.117 -0.072 0.000 1.085 155 I CA 1.058 62.328 61.300 -0.050 0.000 1.422 155 I CB 0.025 38.007 38.000 -0.029 0.000 1.165 155 I HN 0.691 nan 8.210 nan 0.000 0.440 156 E N 3.674 123.840 120.200 -0.057 0.000 2.202 156 E HA 0.399 4.751 4.350 0.003 0.000 0.272 156 E C -2.669 173.899 176.600 -0.053 0.000 0.951 156 E CA -1.987 54.374 56.400 -0.065 0.000 0.813 156 E CB 1.574 31.248 29.700 -0.044 0.000 1.151 156 E HN 0.038 nan 8.360 nan 0.000 0.398 157 P HA 0.252 nan 4.420 nan 0.000 0.278 157 P C -2.097 175.117 177.300 -0.143 0.000 1.238 157 P CA -1.558 61.494 63.100 -0.080 0.000 0.794 157 P CB 0.620 32.293 31.700 -0.044 0.000 0.955 158 P HA -0.117 nan 4.420 nan 0.000 0.225 158 P C 1.189 178.282 177.300 -0.346 0.000 1.148 158 P CA 1.095 63.907 63.100 -0.480 0.000 0.779 158 P CB -0.196 30.820 31.700 -1.140 0.000 0.780 159 S N -1.288 114.314 115.700 -0.163 0.000 2.561 159 S HA 0.223 4.695 4.470 0.003 0.000 0.225 159 S C 1.155 175.743 174.600 -0.020 0.000 0.977 159 S CA -0.105 58.087 58.200 -0.013 0.000 0.926 159 S CB -0.768 62.466 63.200 0.057 0.000 0.769 159 S HN 0.161 nan 8.310 nan 0.000 0.533 160 A N 1.462 124.253 122.820 -0.050 0.000 2.371 160 A HA 0.735 5.057 4.320 0.003 0.000 0.257 160 A C 0.521 178.085 177.584 -0.033 0.000 1.089 160 A CA -0.170 51.847 52.037 -0.035 0.000 0.794 160 A CB 0.018 18.994 19.000 -0.040 0.000 1.029 160 A HN 0.758 nan 8.150 nan 0.000 0.488 161 A N 3.881 126.688 122.820 -0.021 0.000 2.401 161 A HA 0.622 4.943 4.320 0.003 0.000 0.259 161 A C -1.994 175.576 177.584 -0.025 0.000 1.103 161 A CA -1.249 50.776 52.037 -0.019 0.000 0.789 161 A CB -0.285 18.708 19.000 -0.013 0.000 1.035 161 A HN 0.691 nan 8.150 nan 0.000 0.491 162 P HA 0.298 nan 4.420 nan 0.000 0.282 162 P C -0.320 176.965 177.300 -0.025 0.000 1.287 162 P CA -0.495 62.588 63.100 -0.029 0.000 0.792 162 P CB 0.488 32.169 31.700 -0.032 0.000 1.163 163 V N 0.310 120.208 119.914 -0.026 0.000 2.599 163 V HA 0.036 4.158 4.120 0.003 0.000 0.300 163 V C 0.498 176.577 176.094 -0.026 0.000 1.034 163 V CA 0.408 62.693 62.300 -0.025 0.000 1.115 163 V CB 0.572 32.380 31.823 -0.026 0.000 0.934 163 V HN 0.191 nan 8.190 nan 0.000 0.485 164 V N 6.431 126.331 119.914 -0.025 0.000 2.443 164 V HA 0.415 4.537 4.120 0.003 0.000 0.293 164 V C -0.325 175.753 176.094 -0.027 0.000 1.021 164 V CA -0.542 61.743 62.300 -0.025 0.000 0.848 164 V CB 1.715 33.525 31.823 -0.023 0.000 0.998 164 V HN 0.586 nan 8.190 nan 0.000 0.424 165 I N 4.293 124.846 120.570 -0.028 0.000 2.307 165 I HA 0.418 4.590 4.170 0.003 0.000 0.289 165 I C 0.803 176.903 176.117 -0.029 0.000 1.021 165 I CA -0.309 60.974 61.300 -0.029 0.000 1.224 165 I CB 0.983 38.967 38.000 -0.026 0.000 1.376 165 I HN 0.666 nan 8.210 nan 0.000 0.470 166 E N 4.237 124.417 120.200 -0.034 0.000 2.421 166 E HA 0.116 4.467 4.350 0.003 0.000 0.253 166 E C -0.004 176.581 176.600 -0.026 0.000 1.277 166 E CA -0.618 55.762 56.400 -0.034 0.000 0.968 166 E CB 0.638 30.312 29.700 -0.044 0.000 1.040 166 E HN 0.408 nan 8.360 nan 0.000 0.512 167 N N 2.126 120.816 118.700 -0.016 0.000 2.374 167 N HA -0.076 4.666 4.740 0.003 0.000 0.241 167 N C -0.102 175.423 175.510 0.026 0.000 1.262 167 N CA 0.499 53.554 53.050 0.008 0.000 0.880 167 N CB 0.238 38.744 38.487 0.030 0.000 1.105 167 N HN 0.447 nan 8.380 nan 0.000 0.438 168 E N -1.849 118.391 120.200 0.067 0.000 2.722 168 E HA -0.183 4.168 4.350 0.003 0.000 0.265 168 E C -0.870 175.762 176.600 0.053 0.000 1.081 168 E CA 0.413 56.864 56.400 0.084 0.000 0.781 168 E CB -1.466 28.291 29.700 0.095 0.000 1.372 168 E HN 0.285 nan 8.360 nan 0.000 0.423 169 V N 0.962 120.895 119.914 0.032 0.000 2.583 169 V HA 0.189 4.311 4.120 0.003 0.000 0.287 169 V C 0.791 176.907 176.094 0.038 0.000 1.051 169 V CA -0.282 62.027 62.300 0.015 0.000 1.010 169 V CB 1.822 33.639 31.823 -0.011 0.000 0.988 169 V HN 0.001 nan 8.190 nan 0.000 0.478 170 V N 6.536 126.467 119.914 0.028 0.000 2.417 170 V HA 0.508 4.630 4.120 0.003 0.000 0.291 170 V C -0.168 175.905 176.094 -0.036 0.000 1.024 170 V CA -0.388 61.925 62.300 0.022 0.000 0.861 170 V CB 1.554 33.413 31.823 0.061 0.000 0.985 170 V HN 0.636 nan 8.190 nan 0.000 0.436 171 I N 3.794 124.306 120.570 -0.096 0.000 2.389 171 I HA 0.511 4.683 4.170 0.003 0.000 0.288 171 I C 1.070 177.097 176.117 -0.151 0.000 0.999 171 I CA -0.432 60.808 61.300 -0.099 0.000 1.129 171 I CB 1.811 39.761 38.000 -0.084 0.000 1.288 171 I HN 0.730 nan 8.210 nan 0.000 0.444 172 G N 4.001 112.741 108.800 -0.100 0.000 2.732 172 G HA2 0.366 4.328 3.960 0.003 0.000 0.244 172 G HA3 0.366 4.328 3.960 0.003 0.000 0.244 172 G C 0.272 175.117 174.900 -0.091 0.000 1.226 172 G CA -0.323 44.721 45.100 -0.092 0.000 0.860 172 G HN 0.811 nan 8.290 nan 0.000 0.583 173 A N 0.267 123.045 122.820 -0.069 0.000 2.531 173 A HA 0.321 4.643 4.320 0.003 0.000 0.236 173 A C 1.214 178.776 177.584 -0.037 0.000 1.062 173 A CA 0.518 52.525 52.037 -0.050 0.000 0.760 173 A CB -0.159 18.824 19.000 -0.028 0.000 0.995 173 A HN 1.093 nan 8.150 nan 0.000 0.501 174 N N -1.572 117.109 118.700 -0.033 0.000 2.708 174 N HA -0.198 4.544 4.740 0.003 0.000 0.251 174 N C 0.271 175.767 175.510 -0.024 0.000 1.123 174 N CA 1.228 54.264 53.050 -0.024 0.000 0.739 174 N CB -1.701 36.777 38.487 -0.016 0.000 1.113 174 N HN 1.179 nan 8.380 nan 0.000 0.561 175 A N -0.558 122.243 122.820 -0.032 0.000 2.327 175 A HA 0.618 4.940 4.320 0.003 0.000 0.255 175 A C 0.430 177.999 177.584 -0.026 0.000 1.099 175 A CA -0.033 51.986 52.037 -0.029 0.000 0.801 175 A CB 0.942 19.920 19.000 -0.036 0.000 1.062 175 A HN 0.082 nan 8.150 nan 0.000 0.496 176 V N 0.356 120.256 119.914 -0.023 0.000 2.638 176 V HA 0.447 4.569 4.120 0.003 0.000 0.306 176 V C -0.729 175.352 176.094 -0.021 0.000 1.052 176 V CA -0.504 61.783 62.300 -0.021 0.000 0.885 176 V CB 1.737 33.550 31.823 -0.016 0.000 0.999 176 V HN 0.635 nan 8.190 nan 0.000 0.424 177 V N 5.739 125.640 119.914 -0.022 0.000 2.384 177 V HA 0.464 4.586 4.120 0.003 0.000 0.287 177 V C 0.114 176.196 176.094 -0.019 0.000 1.020 177 V CA -0.468 61.819 62.300 -0.022 0.000 0.850 177 V CB 1.514 33.322 31.823 -0.025 0.000 0.987 177 V HN 0.642 nan 8.190 nan 0.000 0.436 178 L N 2.711 123.923 121.223 -0.017 0.000 2.475 178 L HA 0.368 4.710 4.340 0.003 0.000 0.253 178 L C 0.616 177.476 176.870 -0.017 0.000 1.198 178 L CA -0.716 54.114 54.840 -0.016 0.000 0.814 178 L CB 0.531 42.582 42.059 -0.013 0.000 1.134 178 L HN 0.599 nan 8.230 nan 0.000 0.478 179 E N 0.806 120.997 120.200 -0.016 0.000 2.558 179 E HA 0.149 4.501 4.350 0.003 0.000 0.255 179 E C 0.881 177.470 176.600 -0.017 0.000 0.968 179 E CA 1.204 57.593 56.400 -0.018 0.000 0.939 179 E CB 0.079 29.768 29.700 -0.017 0.000 0.921 179 E HN 0.758 nan 8.360 nan 0.000 0.477 180 G N 1.776 110.564 108.800 -0.019 0.000 2.184 180 G HA2 -0.294 3.668 3.960 0.003 0.000 0.264 180 G HA3 -0.294 3.668 3.960 0.003 0.000 0.264 180 G C 0.302 175.192 174.900 -0.016 0.000 0.975 180 G CA 0.135 45.224 45.100 -0.018 0.000 0.642 180 G HN 0.453 nan 8.290 nan 0.000 0.536 181 V N 1.308 121.212 119.914 -0.017 0.000 2.555 181 V HA 0.435 4.556 4.120 0.003 0.000 0.286 181 V C 1.028 177.110 176.094 -0.020 0.000 1.044 181 V CA -0.117 62.172 62.300 -0.018 0.000 1.026 181 V CB 1.456 33.268 31.823 -0.018 0.000 0.981 181 V HN 0.468 nan 8.190 nan 0.000 0.480 182 R N 3.837 124.325 120.500 -0.020 0.000 2.294 182 R HA 0.591 4.933 4.340 0.003 0.000 0.319 182 R C -1.437 174.846 176.300 -0.027 0.000 0.984 182 R CA -0.478 55.608 56.100 -0.023 0.000 0.861 182 R CB 1.513 31.800 30.300 -0.021 0.000 1.104 182 R HN 0.544 nan 8.270 nan 0.000 0.451 183 V N 4.464 124.359 119.914 -0.032 0.000 2.347 183 V HA 0.361 4.483 4.120 0.003 0.000 0.280 183 V C 0.924 176.987 176.094 -0.051 0.000 1.021 183 V CA -0.697 61.581 62.300 -0.038 0.000 0.847 183 V CB 1.265 33.067 31.823 -0.035 0.000 0.990 183 V HN 0.972 nan 8.190 nan 0.000 0.444 184 G N 3.053 111.814 108.800 -0.065 0.000 2.594 184 G HA2 0.221 4.182 3.960 0.003 0.000 0.243 184 G HA3 0.221 4.182 3.960 0.003 0.000 0.243 184 G C 0.056 174.869 174.900 -0.145 0.000 1.229 184 G CA -0.278 44.764 45.100 -0.097 0.000 0.843 184 G HN 0.831 nan 8.290 nan 0.000 0.578 185 E N -0.073 120.025 120.200 -0.171 0.000 2.608 185 E HA 0.211 4.563 4.350 0.003 0.000 0.259 185 E C 1.506 177.873 176.600 -0.388 0.000 0.951 185 E CA 1.054 57.334 56.400 -0.199 0.000 0.945 185 E CB -0.136 29.479 29.700 -0.142 0.000 0.916 185 E HN 1.109 nan 8.360 nan 0.000 0.477 186 G N 2.394 111.087 108.800 -0.179 0.000 2.184 186 G HA2 -0.342 3.620 3.960 0.003 0.000 0.264 186 G HA3 -0.342 3.620 3.960 0.003 0.000 0.264 186 G C 0.327 175.197 174.900 -0.051 0.000 0.975 186 G CA 0.232 45.285 45.100 -0.078 0.000 0.642 186 G HN 0.888 nan 8.290 nan 0.000 0.536 187 A N -0.719 122.037 122.820 -0.107 0.000 2.366 187 A HA 0.711 5.033 4.320 0.003 0.000 0.249 187 A C 0.305 177.881 177.584 -0.012 0.000 1.084 187 A CA 0.564 52.571 52.037 -0.050 0.000 0.794 187 A CB 1.081 20.041 19.000 -0.066 0.000 1.034 187 A HN 1.219 nan 8.150 nan 0.000 0.491 188 V N 1.569 121.482 119.914 -0.001 0.000 2.531 188 V HA 0.415 4.537 4.120 0.003 0.000 0.301 188 V C -0.517 175.573 176.094 -0.008 0.000 1.034 188 V CA -0.530 61.771 62.300 0.001 0.000 0.865 188 V CB 1.589 33.421 31.823 0.014 0.000 0.995 188 V HN 0.619 nan 8.190 nan 0.000 0.424 189 V N 4.090 123.993 119.914 -0.017 0.000 2.370 189 V HA 0.683 4.804 4.120 0.003 0.000 0.283 189 V C 0.707 176.787 176.094 -0.024 0.000 1.023 189 V CA -0.537 61.750 62.300 -0.021 0.000 0.857 189 V CB 1.536 33.341 31.823 -0.029 0.000 0.985 189 V HN 1.031 nan 8.190 nan 0.000 0.443 190 A N 4.284 127.094 122.820 -0.017 0.000 2.425 190 A HA 0.671 4.993 4.320 0.003 0.000 0.242 190 A C 0.932 178.502 177.584 -0.022 0.000 1.077 190 A CA 0.298 52.326 52.037 -0.016 0.000 0.781 190 A CB 0.210 19.204 19.000 -0.009 0.000 1.020 190 A HN 1.512 nan 8.150 nan 0.000 0.494 191 A N 0.519 123.326 122.820 -0.022 0.000 2.587 191 A HA 0.435 4.757 4.320 0.003 0.000 0.235 191 A C 1.729 179.302 177.584 -0.019 0.000 1.044 191 A CA 1.017 53.040 52.037 -0.024 0.000 0.754 191 A CB -0.941 18.048 19.000 -0.018 0.000 0.968 191 A HN 2.799 nan 8.150 nan 0.000 0.509 192 G N 0.621 109.409 108.800 -0.020 0.000 2.189 192 G HA2 0.109 4.071 3.960 0.003 0.000 0.267 192 G HA3 0.109 4.071 3.960 0.003 0.000 0.267 192 G C 0.644 175.535 174.900 -0.015 0.000 0.975 192 G CA 0.761 45.852 45.100 -0.015 0.000 0.644 192 G HN 2.280 nan 8.290 nan 0.000 0.537 193 A N -0.625 122.185 122.820 -0.017 0.000 2.386 193 A HA 0.660 4.982 4.320 0.003 0.000 0.248 193 A C 0.351 177.925 177.584 -0.016 0.000 1.082 193 A CA 0.460 52.488 52.037 -0.015 0.000 0.789 193 A CB 1.092 20.082 19.000 -0.016 0.000 1.025 193 A HN 1.150 nan 8.150 nan 0.000 0.490 194 V N 3.129 123.035 119.914 -0.013 0.000 2.350 194 V HA 0.264 4.386 4.120 0.003 0.000 0.285 194 V C -0.324 175.762 176.094 -0.013 0.000 1.014 194 V CA -0.466 61.826 62.300 -0.013 0.000 0.831 194 V CB 1.269 33.085 31.823 -0.011 0.000 1.000 194 V HN 0.593 nan 8.190 nan 0.000 0.433 195 V N 6.462 126.367 119.914 -0.015 0.000 2.353 195 V HA 0.146 4.268 4.120 0.003 0.000 0.264 195 V C 0.965 177.050 176.094 -0.014 0.000 1.049 195 V CA 0.116 62.407 62.300 -0.015 0.000 0.896 195 V CB 1.242 33.054 31.823 -0.018 0.000 1.025 195 V HN 0.803 nan 8.190 nan 0.000 0.475 196 V N 1.621 121.528 119.914 -0.011 0.000 3.644 196 V HA 0.373 4.495 4.120 0.003 0.000 0.267 196 V C 0.509 176.597 176.094 -0.010 0.000 1.277 196 V CA 0.523 62.817 62.300 -0.010 0.000 1.096 196 V CB -0.448 31.370 31.823 -0.008 0.000 0.828 196 V HN 0.900 nan 8.190 nan 0.000 0.446 197 E N -0.820 119.374 120.200 -0.010 0.000 2.449 197 E HA 0.396 4.748 4.350 0.003 0.000 0.278 197 E C -1.692 174.901 176.600 -0.012 0.000 0.992 197 E CA -1.095 55.299 56.400 -0.010 0.000 0.807 197 E CB 0.777 30.473 29.700 -0.008 0.000 1.350 197 E HN 0.040 nan 8.360 nan 0.000 0.462 198 D N 0.697 121.090 120.400 -0.012 0.000 2.506 198 D HA 0.117 4.759 4.640 0.003 0.000 0.234 198 D C -0.391 175.900 176.300 -0.016 0.000 1.143 198 D CA 0.190 54.181 54.000 -0.015 0.000 0.871 198 D CB 1.025 41.817 40.800 -0.014 0.000 1.190 198 D HN 0.166 nan 8.370 nan 0.000 0.459 199 V N 4.583 124.485 119.914 -0.021 0.000 2.370 199 V HA 0.243 4.365 4.120 0.003 0.000 0.279 199 V C -2.002 174.075 176.094 -0.029 0.000 1.029 199 V CA -1.630 60.657 62.300 -0.023 0.000 0.870 199 V CB 1.387 33.194 31.823 -0.027 0.000 0.984 199 V HN 0.411 nan 8.190 nan 0.000 0.451 200 P HA 0.179 nan 4.420 nan 0.000 0.269 200 P C -0.084 177.186 177.300 -0.051 0.000 1.209 200 P CA -0.044 63.042 63.100 -0.023 0.000 0.776 200 P CB 0.486 32.185 31.700 -0.002 0.000 0.876 201 A N 2.685 125.454 122.820 -0.085 0.000 2.587 201 A HA -0.032 4.290 4.320 0.003 0.000 0.233 201 A C 0.202 177.693 177.584 -0.156 0.000 1.049 201 A CA 0.444 52.339 52.037 -0.237 0.000 0.754 201 A CB -1.305 17.546 19.000 -0.249 0.000 0.977 201 A HN 0.862 nan 8.150 nan 0.000 0.509 202 H N -0.704 118.370 119.070 0.006 0.000 2.791 202 H HA -0.161 4.397 4.556 0.003 0.000 0.302 202 H C 0.415 175.746 175.328 0.005 0.000 1.198 202 H CA 1.195 57.246 56.048 0.006 0.000 1.145 202 H CB -2.302 27.463 29.762 0.006 0.000 1.385 202 H HN 1.108 nan 8.280 nan 0.000 0.409 203 T N -2.849 111.738 114.554 0.056 0.000 2.924 203 T HA 0.711 5.062 4.350 0.003 0.000 0.291 203 T C 0.045 174.758 174.700 0.022 0.000 1.045 203 T CA -0.797 61.326 62.100 0.039 0.000 1.015 203 T CB 2.511 71.392 68.868 0.021 0.000 1.103 203 T HN 0.082 nan 8.240 nan 0.000 0.496 204 V N 2.532 122.458 119.914 0.020 0.000 2.427 204 V HA 0.651 4.773 4.120 0.003 0.000 0.286 204 V C 0.417 176.514 176.094 0.005 0.000 1.034 204 V CA -0.720 61.587 62.300 0.011 0.000 0.893 204 V CB 1.043 32.874 31.823 0.014 0.000 0.982 204 V HN 0.999 nan 8.190 nan 0.000 0.452 205 V N 1.763 121.676 119.914 -0.001 0.000 2.715 205 V HA 1.081 5.203 4.120 0.003 0.000 0.310 205 V C -0.181 175.909 176.094 -0.006 0.000 1.054 205 V CA -0.620 61.678 62.300 -0.004 0.000 0.928 205 V CB 1.585 33.404 31.823 -0.008 0.000 1.007 205 V HN 1.283 nan 8.190 nan 0.000 0.437 206 A N 1.746 124.563 122.820 -0.005 0.000 2.594 206 A HA 1.047 5.369 4.320 0.003 0.000 0.295 206 A C 0.023 177.604 177.584 -0.006 0.000 1.071 206 A CA -0.081 51.953 52.037 -0.006 0.000 0.685 206 A CB 1.252 20.250 19.000 -0.004 0.000 1.285 206 A HN 2.919 nan 8.150 nan 0.000 0.405 207 G N -1.324 107.472 108.800 -0.007 0.000 2.479 207 G HA2 0.426 4.388 3.960 0.003 0.000 0.686 207 G HA3 0.426 4.388 3.960 0.003 0.000 0.686 207 G C -1.137 173.759 174.900 -0.007 0.000 1.295 207 G CA -0.241 44.856 45.100 -0.006 0.000 0.922 207 G HN 1.764 nan 8.290 nan 0.000 0.582 208 V N 3.082 122.993 119.914 -0.006 0.000 2.289 208 V HA 0.527 4.649 4.120 0.003 0.000 0.272 208 V C -1.204 174.887 176.094 -0.005 0.000 1.026 208 V CA -0.702 61.594 62.300 -0.006 0.000 0.807 208 V CB 0.701 32.521 31.823 -0.006 0.000 1.044 208 V HN 0.853 nan 8.190 nan 0.000 0.443 209 P HA 0.601 nan 4.420 nan 0.000 0.279 209 P C -0.277 177.019 177.300 -0.006 0.000 1.252 209 P CA -0.377 62.719 63.100 -0.006 0.000 0.811 209 P CB 1.458 33.154 31.700 -0.006 0.000 1.035 210 A N 2.553 125.368 122.820 -0.008 0.000 2.511 210 A HA 0.336 4.658 4.320 0.003 0.000 0.242 210 A C 0.316 177.897 177.584 -0.006 0.000 1.069 210 A CA 0.100 52.132 52.037 -0.007 0.000 0.763 210 A CB -0.164 18.830 19.000 -0.010 0.000 1.001 210 A HN 0.448 nan 8.150 nan 0.000 0.498 211 K N 1.460 121.858 120.400 -0.004 0.000 2.395 211 K HA 0.467 4.789 4.320 0.003 0.000 0.247 211 K C -0.907 175.693 176.600 -0.001 0.000 0.973 211 K CA -0.908 55.378 56.287 -0.003 0.000 0.828 211 K CB 1.835 34.334 32.500 -0.001 0.000 1.272 211 K HN 0.367 nan 8.250 nan 0.000 0.439 212 V N 3.213 123.128 119.914 0.000 0.000 2.529 212 V HA 0.011 4.133 4.120 0.003 0.000 0.292 212 V C 1.569 177.665 176.094 0.004 0.000 1.028 212 V CA 0.319 62.621 62.300 0.003 0.000 1.074 212 V CB -0.154 31.672 31.823 0.005 0.000 0.958 212 V HN 0.748 nan 8.190 nan 0.000 0.481 213 I N 1.452 122.025 120.570 0.005 0.000 4.035 213 I HA 0.494 4.666 4.170 0.003 0.000 0.321 213 I C 0.633 176.755 176.117 0.008 0.000 1.289 213 I CA 0.330 61.633 61.300 0.005 0.000 1.236 213 I CB 0.270 38.272 38.000 0.004 0.000 1.076 213 I HN 0.495 nan 8.210 nan 0.000 0.418 214 K N 1.416 121.822 120.400 0.011 0.000 2.589 214 K HA 0.337 4.659 4.320 0.003 0.000 0.265 214 K C -1.598 175.015 176.600 0.021 0.000 0.935 214 K CA -0.495 55.801 56.287 0.014 0.000 0.850 214 K CB 2.147 34.655 32.500 0.014 0.000 1.372 214 K HN 0.085 nan 8.250 nan 0.000 0.420 215 Q N 4.217 124.030 119.800 0.023 0.000 2.325 215 Q HA 0.405 4.747 4.340 0.003 0.000 0.262 215 Q C -0.100 175.920 176.000 0.033 0.000 0.968 215 Q CA -0.708 55.116 55.803 0.034 0.000 0.877 215 Q CB 1.453 30.209 28.738 0.031 0.000 1.253 215 Q HN 0.513 nan 8.270 nan 0.000 0.448 216 I N -1.157 119.442 120.570 0.049 0.000 2.566 216 I HA 0.406 4.578 4.170 0.003 0.000 0.303 216 I C -0.412 175.715 176.117 0.016 0.000 0.983 216 I CA -0.727 60.595 61.300 0.037 0.000 1.235 216 I CB 1.189 39.220 38.000 0.050 0.000 1.386 216 I HN 0.351 nan 8.210 nan 0.000 0.494 217 D N 3.640 124.034 120.400 -0.010 0.000 3.179 217 D HA 0.255 4.897 4.640 0.003 0.000 0.267 217 D C -0.635 175.625 176.300 -0.065 0.000 1.348 217 D CA 0.330 54.300 54.000 -0.050 0.000 0.897 217 D CB -0.126 40.651 40.800 -0.039 0.000 1.062 217 D HN 0.543 nan 8.370 nan 0.000 0.494 218 D N 0.000 120.363 120.400 -0.062 0.000 6.856 218 D HA 0.000 4.642 4.640 0.003 0.000 0.175 218 D CA 0.000 53.975 54.000 -0.041 0.000 0.868 218 D CB 0.000 40.740 40.800 -0.099 0.000 0.688 218 D HN 0.000 nan 8.370 nan 0.000 0.683