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 3lyc_1_J DATA FIRST_RESID 28 DATA SEQUENCE DGNITTENIP VSEYDCLELE GGGXVVNYTQ SDAPEGLEIK TDRNIFEKYE DATA SEQUENCE FNVENHKLKI RPKKEFRXHT NFRPTEFXVT ANSRNLKKLA AAGSTHVNIN DATA SEQUENCE SPLQAEEFEA GLAGSGIIQF HDTASFTNLK IEIAGSGDFV GHKVYCEELN DATA SEQUENCE GDXAGSNTIV LGGTVGIAEF SIAGSGTVRA FDCTXDELEC KIAGSGDIEA DATA SEQUENCE FVVNKIKAEI AGSGSVKYKG DPQDIQKKVX GSGKIEKVE 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 28 D HA 0.000 nan 4.640 nan 0.000 0.175 28 D C 0.000 176.310 176.300 0.017 0.000 2.045 28 D CA 0.000 54.012 54.000 0.021 0.000 0.868 28 D CB 0.000 40.816 40.800 0.026 0.000 0.688 29 G N 0.775 109.581 108.800 0.012 0.000 2.213 29 G HA2 -0.234 3.726 3.960 0.000 0.000 0.226 29 G HA3 -0.234 3.726 3.960 0.000 0.000 0.226 29 G C 0.135 175.043 174.900 0.012 0.000 0.992 29 G CA 0.230 45.335 45.100 0.009 0.000 0.632 29 G HN 0.482 nan 8.290 nan 0.000 0.511 30 N N 1.992 120.703 118.700 0.019 0.000 2.466 30 N HA 0.317 5.057 4.740 0.000 0.000 0.263 30 N C 0.769 176.301 175.510 0.037 0.000 1.178 30 N CA -0.390 52.675 53.050 0.024 0.000 0.983 30 N CB -0.189 38.312 38.487 0.023 0.000 1.331 30 N HN 0.276 nan 8.380 nan 0.000 0.500 31 I N 1.612 122.199 120.570 0.029 0.000 2.710 31 I HA 0.061 4.231 4.170 0.000 0.000 0.286 31 I C 1.070 177.223 176.117 0.060 0.000 1.181 31 I CA 0.435 61.759 61.300 0.041 0.000 1.430 31 I CB 0.084 38.097 38.000 0.022 0.000 1.367 31 I HN 0.392 nan 8.210 nan 0.000 0.577 32 T N 4.545 119.169 114.554 0.116 0.000 2.956 32 T HA 0.430 4.780 4.350 0.000 0.000 0.312 32 T C -0.658 174.112 174.700 0.117 0.000 1.151 32 T CA -0.423 61.724 62.100 0.079 0.000 1.024 32 T CB 1.197 70.074 68.868 0.015 0.000 1.140 32 T HN 0.584 nan 8.240 nan 0.000 0.473 33 T N 4.962 119.531 114.554 0.026 0.000 2.770 33 T HA 0.516 4.866 4.350 0.000 0.000 0.297 33 T C -0.692 173.973 174.700 -0.060 0.000 0.997 33 T CA -0.704 61.413 62.100 0.028 0.000 0.949 33 T CB 0.789 69.665 68.868 0.014 0.000 0.941 33 T HN 0.508 nan 8.240 nan 0.000 0.457 34 E N 2.792 122.939 120.200 -0.089 0.000 2.212 34 E HA 0.300 4.650 4.350 0.000 0.000 0.268 34 E C -0.493 176.044 176.600 -0.105 0.000 0.902 34 E CA -0.819 55.465 56.400 -0.194 0.000 0.779 34 E CB 1.896 31.314 29.700 -0.470 0.000 1.172 34 E HN 0.408 nan 8.360 nan 0.000 0.409 35 N N 2.997 121.640 118.700 -0.095 0.000 2.444 35 N HA 0.279 5.019 4.740 0.000 0.000 0.262 35 N C -0.933 174.539 175.510 -0.063 0.000 0.974 35 N CA -0.301 52.715 53.050 -0.057 0.000 0.933 35 N CB 0.588 39.056 38.487 -0.033 0.000 1.137 35 N HN 0.433 nan 8.380 nan 0.000 0.498 36 I N 4.570 125.107 120.570 -0.055 0.000 2.321 36 I HA 0.299 4.469 4.170 0.000 0.000 0.291 36 I C -1.996 174.130 176.117 0.015 0.000 0.998 36 I CA -2.080 59.196 61.300 -0.040 0.000 1.227 36 I CB 1.561 39.517 38.000 -0.074 0.000 1.368 36 I HN 0.255 nan 8.210 nan 0.000 0.466 37 P HA 0.105 nan 4.420 nan 0.000 0.268 37 P C -0.966 176.379 177.300 0.075 0.000 1.204 37 P CA -0.082 63.046 63.100 0.047 0.000 0.768 37 P CB 0.694 32.415 31.700 0.035 0.000 0.842 38 V N 0.079 120.056 119.914 0.104 0.000 2.733 38 V HA 0.656 4.776 4.120 0.000 0.000 0.306 38 V C 0.034 176.229 176.094 0.169 0.000 1.084 38 V CA -0.911 61.477 62.300 0.146 0.000 0.905 38 V CB 1.456 33.402 31.823 0.204 0.000 1.010 38 V HN 0.577 nan 8.190 nan 0.000 0.424 39 S N 2.167 117.957 115.700 0.150 0.000 2.641 39 S HA 0.421 4.891 4.470 0.000 0.000 0.261 39 S C 0.166 174.889 174.600 0.206 0.000 1.257 39 S CA -0.281 57.998 58.200 0.131 0.000 0.983 39 S CB 0.712 63.954 63.200 0.069 0.000 0.990 39 S HN 1.092 nan 8.310 nan 0.000 0.572 40 E N 0.671 120.963 120.200 0.154 0.000 2.480 40 E HA 0.181 4.531 4.350 0.000 0.000 0.258 40 E C -1.112 175.661 176.600 0.289 0.000 0.984 40 E CA -0.073 56.423 56.400 0.160 0.000 0.930 40 E CB 0.044 29.839 29.700 0.158 0.000 0.936 40 E HN 0.621 nan 8.360 nan 0.000 0.466 41 Y N 1.764 122.169 120.300 0.175 0.000 2.534 41 Y HA 0.400 4.950 4.550 0.000 0.000 0.345 41 Y C -0.751 175.237 175.900 0.146 0.000 1.031 41 Y CA -1.199 57.005 58.100 0.174 0.000 1.022 41 Y CB 1.302 39.838 38.460 0.127 0.000 1.292 41 Y HN 0.371 nan 8.280 nan 0.000 0.459 42 D N -0.159 120.385 120.400 0.241 0.000 2.520 42 D HA 0.235 4.875 4.640 0.000 0.000 0.223 42 D C -0.605 175.769 176.300 0.124 0.000 1.186 42 D CA 0.023 54.096 54.000 0.122 0.000 0.821 42 D CB -0.220 40.604 40.800 0.040 0.000 1.072 42 D HN 0.465 nan 8.370 nan 0.000 0.518 43 C N 0.678 120.097 119.300 0.198 0.000 2.507 43 C HA 0.736 5.196 4.460 0.000 0.000 0.319 43 C C -0.916 174.129 174.990 0.092 0.000 1.208 43 C CA -0.900 58.162 59.018 0.074 0.000 1.619 43 C CB 1.224 28.985 27.740 0.036 0.000 2.230 43 C HN 0.327 nan 8.230 nan 0.000 0.492 44 L N 3.086 124.313 121.223 0.007 0.000 2.406 44 L HA 0.486 4.827 4.340 0.000 0.000 0.270 44 L C -0.521 176.333 176.870 -0.026 0.000 0.982 44 L CA 0.214 55.045 54.840 -0.015 0.000 0.843 44 L CB 0.893 42.945 42.059 -0.012 0.000 1.225 44 L HN 0.713 nan 8.230 nan 0.000 0.412 45 E N 6.046 126.228 120.200 -0.029 0.000 2.145 45 E HA 0.558 4.908 4.350 0.000 0.000 0.270 45 E C -1.302 175.287 176.600 -0.018 0.000 0.906 45 E CA -0.548 55.837 56.400 -0.024 0.000 0.761 45 E CB 1.945 31.629 29.700 -0.026 0.000 1.116 45 E HN 0.477 nan 8.360 nan 0.000 0.408 46 L N 2.725 123.941 121.223 -0.012 0.000 2.356 46 L HA 0.473 4.813 4.340 0.000 0.000 0.277 46 L C -0.294 176.570 176.870 -0.010 0.000 0.996 46 L CA -0.521 54.312 54.840 -0.012 0.000 0.822 46 L CB 1.790 43.837 42.059 -0.020 0.000 1.256 46 L HN 0.531 nan 8.230 nan 0.000 0.413 47 E N 2.766 122.970 120.200 0.007 0.000 2.343 47 E HA 0.649 4.999 4.350 0.000 0.000 0.260 47 E C -1.042 175.607 176.600 0.081 0.000 0.908 47 E CA -0.300 56.109 56.400 0.015 0.000 0.814 47 E CB 1.908 31.599 29.700 -0.015 0.000 1.302 47 E HN 0.799 nan 8.360 nan 0.000 0.408 48 G N 1.563 110.404 108.800 0.069 0.000 2.619 48 G HA2 0.588 4.548 3.960 0.000 0.000 0.305 48 G HA3 0.588 4.548 3.960 0.000 0.000 0.305 48 G C -1.043 173.906 174.900 0.082 0.000 1.330 48 G CA -0.359 44.830 45.100 0.149 0.000 0.789 48 G HN 0.399 nan 8.290 nan 0.000 0.487 49 G N -0.779 108.092 108.800 0.118 0.000 2.533 49 G HA2 0.762 4.722 3.960 0.000 0.000 0.310 49 G HA3 0.762 4.722 3.960 0.000 0.000 0.310 49 G C 0.562 175.512 174.900 0.083 0.000 1.266 49 G CA 0.717 45.894 45.100 0.128 0.000 0.967 49 G HN 2.070 nan 8.290 nan 0.000 0.493 53 V N 4.488 124.420 119.914 0.031 0.000 2.435 53 V HA 0.606 4.727 4.120 0.000 0.000 0.290 53 V C -0.256 175.916 176.094 0.130 0.000 1.030 53 V CA -0.641 61.703 62.300 0.074 0.000 0.881 53 V CB 2.206 34.081 31.823 0.087 0.000 0.983 53 V HN 0.847 nan 8.190 nan 0.000 0.445 54 N N 3.589 122.368 118.700 0.132 0.000 2.569 54 N HA 0.321 5.061 4.740 0.000 0.000 0.254 54 N C -1.331 174.294 175.510 0.193 0.000 1.004 54 N CA -0.291 52.843 53.050 0.141 0.000 0.904 54 N CB 1.769 40.295 38.487 0.065 0.000 1.165 54 N HN 0.771 nan 8.380 nan 0.000 0.513 55 Y N 1.717 122.092 120.300 0.124 0.000 2.409 55 Y HA 0.562 5.112 4.550 0.000 0.000 0.339 55 Y C -0.278 175.689 175.900 0.112 0.000 1.033 55 Y CA -0.484 57.698 58.100 0.135 0.000 1.094 55 Y CB 1.279 39.844 38.460 0.176 0.000 1.210 55 Y HN 0.381 nan 8.280 nan 0.000 0.456 56 T N 3.253 117.357 114.554 -0.750 0.000 2.916 56 T HA 0.276 4.626 4.350 0.000 0.000 0.298 56 T C -1.243 172.977 174.700 -0.801 0.000 1.031 56 T CA -1.047 60.731 62.100 -0.536 0.000 0.993 56 T CB 1.662 70.394 68.868 -0.228 0.000 1.045 56 T HN 0.761 nan 8.240 nan 0.000 0.454 57 Q N 2.212 121.786 119.800 -0.376 0.000 2.322 57 Q HA 0.563 4.903 4.340 0.000 0.000 0.256 57 Q C -0.647 175.284 176.000 -0.113 0.000 0.960 57 Q CA -0.444 55.258 55.803 -0.168 0.000 0.934 57 Q CB 0.563 29.347 28.738 0.077 0.000 1.200 57 Q HN 0.937 nan 8.270 nan 0.000 0.435 58 S N 1.724 117.358 115.700 -0.111 0.000 2.588 58 S HA 0.185 4.655 4.470 0.000 0.000 0.275 58 S C 0.093 174.661 174.600 -0.053 0.000 1.130 58 S CA -0.820 57.335 58.200 -0.074 0.000 0.855 58 S CB 1.517 64.668 63.200 -0.081 0.000 1.116 58 S HN 0.662 nan 8.310 nan 0.000 0.472 59 D N 1.216 121.593 120.400 -0.039 0.000 2.264 59 D HA 0.115 4.755 4.640 0.000 0.000 0.208 59 D C 1.031 177.314 176.300 -0.028 0.000 0.966 59 D CA 0.957 54.939 54.000 -0.029 0.000 0.864 59 D CB -0.414 40.373 40.800 -0.023 0.000 0.933 59 D HN 0.863 nan 8.370 nan 0.000 0.499 60 A N 0.677 123.478 122.820 -0.032 0.000 2.475 60 A HA 0.319 4.639 4.320 0.000 0.000 0.239 60 A C -2.179 175.392 177.584 -0.022 0.000 1.087 60 A CA -0.767 51.255 52.037 -0.024 0.000 0.779 60 A CB -0.367 18.617 19.000 -0.026 0.000 1.036 60 A HN 0.096 nan 8.150 nan 0.000 0.506 61 P HA 0.226 nan 4.420 nan 0.000 0.268 61 P C -0.474 176.830 177.300 0.007 0.000 1.205 61 P CA -0.056 63.044 63.100 0.000 0.000 0.771 61 P CB 0.289 31.996 31.700 0.011 0.000 0.858 62 E N 0.620 120.828 120.200 0.012 0.000 2.534 62 E HA 0.351 4.701 4.350 0.000 0.000 0.264 62 E C 0.800 177.465 176.600 0.108 0.000 0.981 62 E CA 1.199 57.630 56.400 0.051 0.000 0.948 62 E CB -0.109 29.643 29.700 0.087 0.000 0.934 62 E HN 0.589 nan 8.360 nan 0.000 0.459 63 G N 0.922 109.812 108.800 0.149 0.000 2.690 63 G HA2 0.615 4.575 3.960 0.000 0.000 0.293 63 G HA3 0.615 4.575 3.960 0.000 0.000 0.293 63 G C -1.898 173.099 174.900 0.162 0.000 1.399 63 G CA -0.646 44.528 45.100 0.123 0.000 0.890 63 G HN 0.341 nan 8.290 nan 0.000 0.485 64 L N 0.046 121.334 121.223 0.109 0.000 2.543 64 L HA 0.737 5.077 4.340 0.000 0.000 0.265 64 L C -1.044 175.850 176.870 0.040 0.000 0.945 64 L CA -0.564 54.332 54.840 0.093 0.000 0.869 64 L CB 2.244 44.356 42.059 0.089 0.000 1.294 64 L HN 0.671 nan 8.230 nan 0.000 0.405 65 E N 4.273 124.497 120.200 0.040 0.000 2.263 65 E HA 0.621 4.971 4.350 0.000 0.000 0.268 65 E C -1.662 174.958 176.600 0.034 0.000 0.884 65 E CA -0.660 55.752 56.400 0.019 0.000 0.766 65 E CB 1.596 31.309 29.700 0.022 0.000 1.196 65 E HN 0.551 nan 8.360 nan 0.000 0.416 66 I N 3.281 123.869 120.570 0.029 0.000 2.406 66 I HA 0.331 4.501 4.170 0.000 0.000 0.290 66 I C 0.018 176.218 176.117 0.139 0.000 0.999 66 I CA -0.236 61.100 61.300 0.061 0.000 1.124 66 I CB 1.587 39.551 38.000 -0.061 0.000 1.289 66 I HN 0.465 nan 8.210 nan 0.000 0.441 67 K N 3.529 123.979 120.400 0.084 0.000 2.414 67 K HA 0.806 5.126 4.320 0.000 0.000 0.251 67 K C -0.346 176.241 176.600 -0.021 0.000 1.037 67 K CA -0.554 55.782 56.287 0.081 0.000 0.980 67 K CB 1.355 33.889 32.500 0.057 0.000 1.280 67 K HN 0.703 nan 8.250 nan 0.000 0.451 68 T N 0.108 114.583 114.554 -0.131 0.000 2.647 68 T HA 0.522 4.872 4.350 0.000 0.000 0.295 68 T C -1.437 173.134 174.700 -0.216 0.000 1.126 68 T CA 0.124 62.005 62.100 -0.365 0.000 1.040 68 T CB 1.191 69.480 68.868 -0.965 0.000 1.472 68 T HN 0.736 nan 8.240 nan 0.000 0.500 69 D N -0.016 120.227 120.400 -0.262 0.000 2.387 69 D HA 0.458 5.098 4.640 0.000 0.000 0.251 69 D C 1.405 177.704 176.300 -0.002 0.000 1.141 69 D CA -0.050 53.905 54.000 -0.074 0.000 0.987 69 D CB 0.383 41.146 40.800 -0.062 0.000 1.116 69 D HN 0.684 nan 8.370 nan 0.000 0.491 70 R N 0.304 120.870 120.500 0.109 0.000 2.127 70 R HA -0.156 4.184 4.340 0.000 0.000 0.238 70 R C 2.203 178.559 176.300 0.093 0.000 1.134 70 R CA 2.448 58.651 56.100 0.172 0.000 0.975 70 R CB -2.322 28.033 30.300 0.092 0.000 0.865 70 R HN 0.788 nan 8.270 nan 0.000 0.447 71 N N 0.878 119.590 118.700 0.020 0.000 2.120 71 N HA -0.048 4.692 4.740 0.000 0.000 0.188 71 N C 2.005 177.506 175.510 -0.015 0.000 1.024 71 N CA 1.698 54.754 53.050 0.010 0.000 0.852 71 N CB -0.274 38.232 38.487 0.031 0.000 1.003 71 N HN 0.403 nan 8.380 nan 0.000 0.424 72 I N -0.131 120.356 120.570 -0.137 0.000 2.233 72 I HA 0.065 4.235 4.170 0.000 0.000 0.243 72 I C 1.843 177.870 176.117 -0.149 0.000 1.093 72 I CA 0.424 61.563 61.300 -0.269 0.000 1.380 72 I CB -0.794 36.720 38.000 -0.810 0.000 1.067 72 I HN 0.315 nan 8.210 nan 0.000 0.413 73 F N 0.808 120.732 119.950 -0.043 0.000 2.236 73 F HA -0.222 4.305 4.527 0.000 0.000 0.302 73 F C 2.538 178.379 175.800 0.069 0.000 1.073 73 F CA 1.691 59.739 58.000 0.080 0.000 1.336 73 F CB -0.619 38.371 39.000 -0.018 0.000 1.040 73 F HN 0.241 nan 8.300 nan 0.000 0.507 74 E N 0.523 120.790 120.200 0.113 0.000 2.051 74 E HA -0.149 4.201 4.350 0.000 0.000 0.189 74 E C 1.863 178.264 176.600 -0.331 0.000 0.979 74 E CA 0.957 57.311 56.400 -0.077 0.000 0.803 74 E CB 0.041 29.656 29.700 -0.142 0.000 0.761 74 E HN 0.341 nan 8.360 nan 0.000 0.451 75 K N -0.831 119.349 120.400 -0.367 0.000 2.361 75 K HA 0.025 4.345 4.320 0.000 0.000 0.196 75 K C 0.067 176.558 176.600 -0.181 0.000 1.039 75 K CA 0.133 56.106 56.287 -0.522 0.000 1.001 75 K CB 0.253 32.692 32.500 -0.101 0.000 0.795 75 K HN 0.065 nan 8.250 nan 0.000 0.495 76 Y N 1.928 122.069 120.300 -0.265 0.000 2.354 76 Y HA 0.082 4.633 4.550 0.000 0.000 0.322 76 Y C 0.321 175.928 175.900 -0.489 0.000 1.253 76 Y CA -0.886 56.964 58.100 -0.416 0.000 1.272 76 Y CB 1.049 39.174 38.460 -0.558 0.000 1.255 76 Y HN 0.024 nan 8.280 nan 0.000 0.500 77 E N 0.993 120.887 120.200 -0.510 0.000 2.256 77 E HA 0.503 4.853 4.350 0.000 0.000 0.267 77 E C -1.822 174.381 176.600 -0.661 0.000 0.892 77 E CA -0.739 55.424 56.400 -0.396 0.000 0.775 77 E CB 1.541 31.156 29.700 -0.141 0.000 1.207 77 E HN 0.466 nan 8.360 nan 0.000 0.420 78 F N 1.172 121.181 119.950 0.098 0.000 2.623 78 F HA 0.349 4.876 4.527 0.000 0.000 0.361 78 F C -0.345 175.476 175.800 0.034 0.000 1.469 78 F CA -0.876 57.169 58.000 0.076 0.000 1.126 78 F CB 0.416 39.476 39.000 0.099 0.000 1.221 78 F HN 0.253 nan 8.300 nan 0.000 0.536 79 N N 0.609 119.375 118.700 0.109 0.000 2.492 79 N HA 0.474 5.214 4.740 0.000 0.000 0.289 79 N C -0.518 175.008 175.510 0.028 0.000 1.133 79 N CA -0.404 52.688 53.050 0.070 0.000 0.961 79 N CB 2.494 41.007 38.487 0.043 0.000 1.186 79 N HN -0.063 nan 8.380 nan 0.000 0.493 80 V N 0.789 120.718 119.914 0.025 0.000 2.427 80 V HA 0.335 4.455 4.120 0.000 0.000 0.286 80 V C 0.135 176.227 176.094 -0.004 0.000 1.034 80 V CA -0.465 61.840 62.300 0.009 0.000 0.893 80 V CB 1.168 33.017 31.823 0.043 0.000 0.982 80 V HN 0.661 nan 8.190 nan 0.000 0.452 81 E N 4.124 124.318 120.200 -0.009 0.000 2.274 81 E HA 0.349 4.699 4.350 0.000 0.000 0.269 81 E C -0.482 176.109 176.600 -0.014 0.000 0.891 81 E CA -0.642 55.746 56.400 -0.020 0.000 0.784 81 E CB 0.886 30.581 29.700 -0.007 0.000 1.225 81 E HN 0.686 nan 8.360 nan 0.000 0.412 82 N N 4.636 123.307 118.700 -0.048 0.000 2.727 82 N HA -0.219 4.521 4.740 0.000 0.000 0.249 82 N C -0.815 174.763 175.510 0.114 0.000 1.048 82 N CA 1.522 54.580 53.050 0.013 0.000 0.714 82 N CB -1.543 36.977 38.487 0.054 0.000 0.959 82 N HN 0.820 nan 8.380 nan 0.000 0.544 83 H N -2.843 116.269 119.070 0.070 0.000 2.839 83 H HA -0.163 4.393 4.556 0.000 0.000 0.298 83 H C -0.388 175.013 175.328 0.123 0.000 1.224 83 H CA 1.270 57.382 56.048 0.107 0.000 1.144 83 H CB -1.444 28.365 29.762 0.079 0.000 1.372 83 H HN 0.500 nan 8.280 nan 0.000 0.408 84 K N 0.920 121.404 120.400 0.141 0.000 2.579 84 K HA 0.294 4.614 4.320 0.000 0.000 0.250 84 K C -0.261 176.346 176.600 0.011 0.000 0.952 84 K CA -1.034 55.306 56.287 0.089 0.000 0.857 84 K CB 2.298 34.826 32.500 0.046 0.000 1.123 84 K HN -0.085 nan 8.250 nan 0.000 0.433 85 L N 3.946 125.119 121.223 -0.083 0.000 2.385 85 L HA 0.151 4.491 4.340 0.000 0.000 0.281 85 L C -0.754 176.047 176.870 -0.114 0.000 1.106 85 L CA 0.404 55.109 54.840 -0.225 0.000 0.856 85 L CB -0.177 41.458 42.059 -0.708 0.000 1.186 85 L HN 0.391 nan 8.230 nan 0.000 0.453 86 K N 7.030 127.396 120.400 -0.056 0.000 2.265 86 K HA 0.507 4.827 4.320 0.000 0.000 0.267 86 K C -0.926 175.657 176.600 -0.028 0.000 0.994 86 K CA -0.336 55.928 56.287 -0.038 0.000 0.860 86 K CB 1.503 33.981 32.500 -0.037 0.000 1.099 86 K HN 0.562 nan 8.250 nan 0.000 0.448 87 I N 5.370 125.936 120.570 -0.007 0.000 2.390 87 I HA 0.353 4.523 4.170 0.000 0.000 0.283 87 I C -0.108 176.035 176.117 0.043 0.000 1.016 87 I CA -0.577 60.734 61.300 0.018 0.000 1.151 87 I CB 0.633 38.713 38.000 0.133 0.000 1.293 87 I HN 0.650 nan 8.210 nan 0.000 0.458 88 R N 5.057 125.522 120.500 -0.059 0.000 2.741 88 R HA 0.616 4.956 4.340 0.000 0.000 0.274 88 R C -3.344 172.477 176.300 -0.799 0.000 1.029 88 R CA -1.934 54.017 56.100 -0.249 0.000 0.880 88 R CB 0.956 31.152 30.300 -0.173 0.000 1.264 88 R HN -0.019 nan 8.270 nan 0.000 0.465 89 P HA 0.105 nan 4.420 nan 0.000 0.271 89 P C -0.916 176.190 177.300 -0.322 0.000 1.216 89 P CA -0.191 62.349 63.100 -0.933 0.000 0.771 89 P CB 0.546 31.915 31.700 -0.551 0.000 0.864 90 K N 2.427 122.742 120.400 -0.142 0.000 2.485 90 K HA -0.066 4.254 4.320 0.000 0.000 0.277 90 K C 1.500 178.158 176.600 0.095 0.000 0.990 90 K CA 0.138 56.452 56.287 0.045 0.000 0.994 90 K CB 0.393 33.037 32.500 0.239 0.000 0.906 90 K HN 0.409 nan 8.250 nan 0.000 0.488 91 K N 2.514 122.941 120.400 0.045 0.000 2.113 91 K HA -0.197 4.123 4.320 0.000 0.000 0.208 91 K C 1.252 177.868 176.600 0.025 0.000 1.047 91 K CA 1.800 58.103 56.287 0.026 0.000 0.928 91 K CB 0.180 32.682 32.500 0.003 0.000 0.716 91 K HN 0.626 nan 8.250 nan 0.000 0.446 92 E N -0.418 119.783 120.200 0.001 0.000 2.416 92 E HA -0.105 4.245 4.350 0.000 0.000 0.189 92 E C -0.033 176.318 176.600 -0.416 0.000 1.091 92 E CA 0.367 56.662 56.400 -0.175 0.000 0.889 92 E CB -0.006 29.550 29.700 -0.240 0.000 1.015 92 E HN 0.332 nan 8.360 nan 0.000 0.479 93 F N 0.382 120.375 119.950 0.072 0.000 2.880 93 F HA 0.329 4.856 4.527 0.000 0.000 0.328 93 F C 0.892 176.783 175.800 0.151 0.000 1.146 93 F CA -0.640 57.424 58.000 0.107 0.000 1.135 93 F CB 0.570 39.662 39.000 0.153 0.000 1.151 93 F HN -0.190 nan 8.300 nan 0.000 0.523 97 T N 1.984 116.493 114.554 -0.074 0.000 3.398 97 T HA -0.239 4.111 4.350 0.000 0.000 0.408 97 T C 0.451 174.920 174.700 -0.386 0.000 0.769 97 T CA 0.849 62.793 62.100 -0.261 0.000 2.018 97 T CB -1.603 67.349 68.868 0.141 0.000 1.703 97 T HN 0.728 nan 8.240 nan 0.000 0.639 98 N N -0.257 118.095 118.700 -0.580 0.000 2.501 98 N HA 0.049 4.789 4.740 0.000 0.000 0.195 98 N C -0.024 175.335 175.510 -0.251 0.000 1.213 98 N CA -0.268 52.595 53.050 -0.311 0.000 0.864 98 N CB -0.330 38.023 38.487 -0.223 0.000 0.999 98 N HN 0.657 nan 8.380 nan 0.000 0.454 99 F N 1.424 121.440 119.950 0.109 0.000 2.553 99 F HA 0.416 4.943 4.527 0.000 0.000 0.356 99 F C 1.682 177.538 175.800 0.095 0.000 1.142 99 F CA -0.086 57.985 58.000 0.119 0.000 1.322 99 F CB 0.294 39.413 39.000 0.199 0.000 1.126 99 F HN 0.272 nan 8.300 nan 0.000 0.599 100 R N 1.865 122.522 120.500 0.261 0.000 2.986 100 R HA 0.348 4.688 4.340 0.000 0.000 0.193 100 R C -3.263 173.107 176.300 0.117 0.000 1.533 100 R CA -1.380 54.815 56.100 0.159 0.000 1.112 100 R CB -1.672 28.690 30.300 0.103 0.000 1.546 100 R HN 0.496 nan 8.270 nan 0.000 0.605 101 P HA 0.435 nan 4.420 nan 0.000 0.282 101 P C 0.365 177.693 177.300 0.047 0.000 1.249 101 P CA -0.012 63.118 63.100 0.050 0.000 0.806 101 P CB 1.844 33.551 31.700 0.012 0.000 0.984 102 T N -0.019 114.547 114.554 0.021 0.000 2.777 102 T HA -0.074 4.276 4.350 0.000 0.000 0.266 102 T C 0.583 175.300 174.700 0.029 0.000 1.040 102 T CA 1.236 63.351 62.100 0.024 0.000 1.141 102 T CB -0.052 68.823 68.868 0.013 0.000 0.868 102 T HN 0.616 nan 8.240 nan 0.000 0.444 103 E N -0.701 119.510 120.200 0.018 0.000 2.321 103 E HA 0.516 4.866 4.350 0.000 0.000 0.278 103 E C -1.882 174.752 176.600 0.057 0.000 0.902 103 E CA -0.691 55.732 56.400 0.038 0.000 0.758 103 E CB 1.526 31.238 29.700 0.019 0.000 1.213 103 E HN 0.009 nan 8.360 nan 0.000 0.426 107 T N 4.491 119.096 114.554 0.085 0.000 2.743 107 T HA 0.832 5.182 4.350 0.000 0.000 0.292 107 T C 0.093 174.854 174.700 0.103 0.000 0.972 107 T CA 0.158 62.306 62.100 0.080 0.000 0.967 107 T CB 1.539 70.435 68.868 0.048 0.000 0.926 107 T HN 1.139 nan 8.240 nan 0.000 0.459 108 A N 4.082 126.987 122.820 0.142 0.000 2.515 108 A HA 0.902 5.222 4.320 0.000 0.000 0.296 108 A C -0.907 176.745 177.584 0.114 0.000 1.094 108 A CA -1.016 51.145 52.037 0.206 0.000 0.718 108 A CB 1.483 20.683 19.000 0.332 0.000 1.307 108 A HN 0.805 nan 8.150 nan 0.000 0.408 109 N N -0.358 118.417 118.700 0.126 0.000 2.396 109 N HA 0.712 5.452 4.740 0.000 0.000 0.275 109 N C -1.164 174.345 175.510 -0.003 0.000 1.218 109 N CA 0.162 53.134 53.050 -0.131 0.000 0.812 109 N CB 1.953 40.356 38.487 -0.140 0.000 1.592 109 N HN 1.249 nan 8.380 nan 0.000 0.480 110 S N -0.167 115.458 115.700 -0.125 0.000 2.588 110 S HA 0.479 4.949 4.470 0.000 0.000 0.269 110 S C 0.312 174.862 174.600 -0.084 0.000 1.157 110 S CA -0.865 57.226 58.200 -0.182 0.000 0.824 110 S CB 2.433 65.347 63.200 -0.477 0.000 1.126 110 S HN 0.598 nan 8.310 nan 0.000 0.464 111 R N 0.670 121.114 120.500 -0.093 0.000 2.090 111 R HA 0.200 4.540 4.340 0.000 0.000 0.228 111 R C -0.039 176.268 176.300 0.011 0.000 1.110 111 R CA 0.956 57.033 56.100 -0.037 0.000 0.973 111 R CB -0.160 30.117 30.300 -0.038 0.000 0.869 111 R HN 0.577 nan 8.270 nan 0.000 0.440 112 N N 0.056 118.763 118.700 0.012 0.000 2.229 112 N HA 0.333 5.073 4.740 0.000 0.000 0.298 112 N C -1.795 173.778 175.510 0.104 0.000 1.114 112 N CA -0.611 52.478 53.050 0.064 0.000 0.776 112 N CB 2.648 41.153 38.487 0.029 0.000 1.501 112 N HN -0.127 nan 8.380 nan 0.000 0.474 113 L N 1.787 123.113 121.223 0.171 0.000 2.476 113 L HA 0.382 4.722 4.340 0.000 0.000 0.269 113 L C 0.380 177.348 176.870 0.163 0.000 0.965 113 L CA -0.287 54.647 54.840 0.157 0.000 0.845 113 L CB 1.420 43.584 42.059 0.175 0.000 1.259 113 L HN 0.697 nan 8.230 nan 0.000 0.403 114 K N 2.597 122.953 120.400 -0.073 0.000 2.450 114 K HA 0.358 4.678 4.320 0.000 0.000 0.206 114 K C 0.021 176.203 176.600 -0.696 0.000 1.148 114 K CA -0.340 55.809 56.287 -0.229 0.000 1.014 114 K CB 0.873 33.323 32.500 -0.084 0.000 0.966 114 K HN 0.332 nan 8.250 nan 0.000 0.566 115 K N 1.163 121.186 120.400 -0.627 0.000 2.513 115 K HA 0.342 4.663 4.320 0.000 0.000 0.251 115 K C -2.194 174.163 176.600 -0.404 0.000 0.939 115 K CA -0.927 55.016 56.287 -0.575 0.000 0.793 115 K CB 1.835 34.173 32.500 -0.270 0.000 1.241 115 K HN 0.080 nan 8.250 nan 0.000 0.431 116 L N 3.278 124.306 121.223 -0.325 0.000 2.406 116 L HA 0.729 5.069 4.340 0.000 0.000 0.272 116 L C -1.726 175.134 176.870 -0.015 0.000 0.980 116 L CA -0.144 54.665 54.840 -0.052 0.000 0.831 116 L CB 1.775 43.959 42.059 0.208 0.000 1.253 116 L HN 0.702 nan 8.230 nan 0.000 0.406 117 A N 4.394 127.206 122.820 -0.013 0.000 2.357 117 A HA 0.953 5.273 4.320 0.000 0.000 0.295 117 A C -0.901 176.684 177.584 0.002 0.000 1.121 117 A CA 0.035 52.066 52.037 -0.011 0.000 0.742 117 A CB 1.185 20.167 19.000 -0.030 0.000 1.181 117 A HN 1.081 nan 8.150 nan 0.000 0.454 118 A N 1.563 124.388 122.820 0.010 0.000 2.365 118 A HA 0.946 5.266 4.320 0.000 0.000 0.318 118 A C -0.161 177.423 177.584 -0.000 0.000 1.091 118 A CA -0.027 52.014 52.037 0.006 0.000 0.763 118 A CB 1.444 20.453 19.000 0.016 0.000 1.248 118 A HN 2.376 nan 8.150 nan 0.000 0.442 119 A N 1.194 124.013 122.820 -0.002 0.000 2.427 119 A HA 0.871 5.191 4.320 0.000 0.000 0.298 119 A C 0.491 178.080 177.584 0.008 0.000 1.036 119 A CA 0.370 52.407 52.037 0.001 0.000 0.701 119 A CB 0.679 19.679 19.000 -0.000 0.000 1.250 119 A HN 2.896 nan 8.150 nan 0.000 0.412 120 G N 0.874 109.681 108.800 0.012 0.000 2.512 120 G HA2 -0.015 3.945 3.960 0.000 0.000 0.240 120 G HA3 -0.015 3.945 3.960 0.000 0.000 0.240 120 G C 0.213 175.123 174.900 0.017 0.000 1.246 120 G CA -0.118 44.996 45.100 0.023 0.000 0.919 120 G HN 1.704 nan 8.290 nan 0.000 0.577 121 S N 1.460 117.177 115.700 0.028 0.000 2.423 121 S HA 0.596 5.066 4.470 0.000 0.000 0.302 121 S C 0.088 174.687 174.600 -0.002 0.000 1.143 121 S CA 0.775 58.988 58.200 0.022 0.000 1.080 121 S CB 0.518 63.743 63.200 0.042 0.000 1.081 121 S HN 0.907 nan 8.310 nan 0.000 0.522 122 T N 2.306 116.859 114.554 -0.002 0.000 2.982 122 T HA 0.292 4.642 4.350 0.000 0.000 0.321 122 T C -1.273 173.448 174.700 0.036 0.000 1.229 122 T CA -0.662 61.431 62.100 -0.010 0.000 1.044 122 T CB 1.354 70.204 68.868 -0.029 0.000 1.184 122 T HN 0.674 nan 8.240 nan 0.000 0.477 123 H N 1.312 120.363 119.070 -0.031 0.000 2.991 123 H HA 0.625 5.181 4.556 0.000 0.000 0.304 123 H C -1.173 174.169 175.328 0.023 0.000 1.040 123 H CA -0.530 55.518 56.048 0.000 0.000 1.410 123 H CB 0.511 30.278 29.762 0.008 0.000 1.529 123 H HN 0.335 nan 8.280 nan 0.000 0.509 124 V N 5.345 125.381 119.914 0.204 0.000 2.383 124 V HA 0.194 4.314 4.120 0.000 0.000 0.275 124 V C -0.105 176.172 176.094 0.305 0.000 1.036 124 V CA -0.755 61.677 62.300 0.219 0.000 0.889 124 V CB 1.011 32.927 31.823 0.155 0.000 0.985 124 V HN 0.794 nan 8.190 nan 0.000 0.459 125 N N 4.985 123.888 118.700 0.339 0.000 2.446 125 N HA 0.428 5.168 4.740 0.000 0.000 0.265 125 N C -0.814 174.943 175.510 0.412 0.000 0.975 125 N CA -0.557 52.745 53.050 0.421 0.000 0.928 125 N CB 2.100 40.808 38.487 0.369 0.000 1.160 125 N HN 0.394 nan 8.380 nan 0.000 0.495 126 I N 2.843 123.692 120.570 0.465 0.000 2.269 126 I HA 0.146 4.316 4.170 0.000 0.000 0.293 126 I C 0.996 177.346 176.117 0.389 0.000 1.106 126 I CA -0.294 61.257 61.300 0.419 0.000 1.248 126 I CB -0.169 38.026 38.000 0.326 0.000 1.444 126 I HN 0.238 nan 8.210 nan 0.000 0.497 127 N N 2.901 121.759 118.700 0.263 0.000 2.467 127 N HA -0.030 4.710 4.740 0.000 0.000 0.184 127 N C 0.763 176.326 175.510 0.087 0.000 1.106 127 N CA 0.179 53.311 53.050 0.136 0.000 0.892 127 N CB 0.540 39.040 38.487 0.021 0.000 0.969 127 N HN 0.627 nan 8.380 nan 0.000 0.454 128 S N -0.366 115.381 115.700 0.078 0.000 2.715 128 S HA 0.671 5.141 4.470 0.000 0.000 0.307 128 S C -2.950 171.668 174.600 0.029 0.000 1.119 128 S CA -1.516 56.702 58.200 0.029 0.000 0.937 128 S CB 2.078 65.264 63.200 -0.023 0.000 1.150 128 S HN -0.247 nan 8.310 nan 0.000 0.521 129 P HA 0.344 nan 4.420 nan 0.000 0.269 129 P C -1.169 176.098 177.300 -0.055 0.000 1.209 129 P CA -0.252 62.831 63.100 -0.027 0.000 0.776 129 P CB 0.255 31.934 31.700 -0.035 0.000 0.876 130 L N 2.212 123.352 121.223 -0.138 0.000 2.386 130 L HA 0.630 4.970 4.340 0.000 0.000 0.271 130 L C -0.880 175.811 176.870 -0.298 0.000 0.993 130 L CA -0.353 54.379 54.840 -0.180 0.000 0.819 130 L CB 2.234 44.100 42.059 -0.322 0.000 1.294 130 L HN 0.267 nan 8.230 nan 0.000 0.414 131 Q N 3.560 123.267 119.800 -0.154 0.000 2.289 131 Q HA 0.947 5.287 4.340 0.000 0.000 0.270 131 Q C -1.817 174.208 176.000 0.041 0.000 1.038 131 Q CA -0.139 55.565 55.803 -0.165 0.000 0.812 131 Q CB 1.960 30.637 28.738 -0.101 0.000 1.300 131 Q HN 1.648 nan 8.270 nan 0.000 0.427 132 A N 1.427 124.322 122.820 0.126 0.000 2.573 132 A HA 0.678 4.998 4.320 0.000 0.000 0.299 132 A C 0.510 178.277 177.584 0.304 0.000 1.060 132 A CA 0.235 52.438 52.037 0.278 0.000 0.736 132 A CB 0.351 19.627 19.000 0.459 0.000 1.280 132 A HN 1.286 nan 8.150 nan 0.000 0.401 133 E N 1.092 121.404 120.200 0.187 0.000 2.070 133 E HA -0.078 4.272 4.350 0.000 0.000 0.197 133 E C 0.532 177.247 176.600 0.192 0.000 1.004 133 E CA 1.972 58.464 56.400 0.155 0.000 0.805 133 E CB -0.295 29.458 29.700 0.089 0.000 0.744 133 E HN 0.798 nan 8.360 nan 0.000 0.451 134 E N -2.158 118.148 120.200 0.176 0.000 2.272 134 E HA 0.641 4.991 4.350 0.000 0.000 0.269 134 E C -1.692 174.992 176.600 0.141 0.000 0.877 134 E CA -0.808 55.669 56.400 0.127 0.000 0.755 134 E CB 2.053 31.779 29.700 0.043 0.000 1.192 134 E HN 0.303 nan 8.360 nan 0.000 0.422 135 F N 1.485 121.357 119.950 -0.130 0.000 2.569 135 F HA 0.329 4.856 4.527 0.000 0.000 0.312 135 F C -0.964 174.705 175.800 -0.218 0.000 1.109 135 F CA -0.473 57.393 58.000 -0.223 0.000 0.919 135 F CB 1.740 40.387 39.000 -0.589 0.000 1.211 135 F HN 0.313 nan 8.300 nan 0.000 0.446 136 E N 4.148 124.087 120.200 -0.436 0.000 2.185 136 E HA 0.630 4.980 4.350 0.000 0.000 0.261 136 E C -1.322 175.179 176.600 -0.165 0.000 0.879 136 E CA -0.990 55.284 56.400 -0.211 0.000 0.756 136 E CB 1.845 31.421 29.700 -0.207 0.000 1.152 136 E HN 0.607 nan 8.360 nan 0.000 0.416 137 A N 2.731 125.595 122.820 0.073 0.000 2.267 137 A HA 0.667 4.987 4.320 0.000 0.000 0.315 137 A C 0.034 177.629 177.584 0.018 0.000 1.297 137 A CA -0.513 51.623 52.037 0.166 0.000 0.865 137 A CB 0.997 20.176 19.000 0.297 0.000 1.165 137 A HN 0.582 nan 8.150 nan 0.000 0.513 138 G N 1.092 109.900 108.800 0.012 0.000 2.417 138 G HA2 0.557 4.517 3.960 0.000 0.000 0.320 138 G HA3 0.557 4.517 3.960 0.000 0.000 0.320 138 G C -1.355 173.548 174.900 0.006 0.000 1.204 138 G CA -0.332 44.760 45.100 -0.014 0.000 0.923 138 G HN 0.730 nan 8.290 nan 0.000 0.466 139 L N 2.555 123.776 121.223 -0.002 0.000 2.372 139 L HA 0.783 5.123 4.340 0.000 0.000 0.274 139 L C -0.079 176.787 176.870 -0.007 0.000 0.988 139 L CA -0.808 54.034 54.840 0.003 0.000 0.833 139 L CB 1.692 43.759 42.059 0.013 0.000 1.236 139 L HN 0.647 nan 8.230 nan 0.000 0.410 140 A N 3.834 126.650 122.820 -0.006 0.000 2.293 140 A HA 0.903 5.223 4.320 0.000 0.000 0.312 140 A C 0.344 177.926 177.584 -0.003 0.000 1.309 140 A CA 0.349 52.382 52.037 -0.007 0.000 0.839 140 A CB 0.216 19.212 19.000 -0.007 0.000 1.155 140 A HN 1.470 nan 8.150 nan 0.000 0.501 141 G N 0.836 109.634 108.800 -0.003 0.000 2.297 141 G HA2 0.199 4.159 3.960 0.000 0.000 0.209 141 G HA3 0.199 4.159 3.960 0.000 0.000 0.209 141 G C 0.434 175.331 174.900 -0.004 0.000 1.267 141 G CA 0.264 45.364 45.100 -0.000 0.000 1.127 141 G HN 1.846 nan 8.290 nan 0.000 0.498 142 S N 0.155 115.854 115.700 -0.002 0.000 2.561 142 S HA 0.597 5.067 4.470 0.000 0.000 0.245 142 S C 1.124 175.713 174.600 -0.018 0.000 1.001 142 S CA 0.874 59.069 58.200 -0.008 0.000 1.002 142 S CB 0.325 63.525 63.200 0.001 0.000 0.805 142 S HN 1.864 nan 8.310 nan 0.000 0.458 143 G N 1.194 109.980 108.800 -0.024 0.000 2.553 143 G HA2 0.654 4.614 3.960 0.000 0.000 0.278 143 G HA3 0.654 4.614 3.960 0.000 0.000 0.278 143 G C -0.515 174.327 174.900 -0.098 0.000 1.349 143 G CA -0.809 44.263 45.100 -0.045 0.000 1.037 143 G HN 0.488 nan 8.290 nan 0.000 0.508 144 I N -0.529 119.935 120.570 -0.177 0.000 2.686 144 I HA 0.399 4.569 4.170 0.000 0.000 0.295 144 I C -0.932 175.029 176.117 -0.259 0.000 1.114 144 I CA -0.510 60.612 61.300 -0.297 0.000 1.038 144 I CB 2.581 40.214 38.000 -0.613 0.000 1.238 144 I HN 0.181 nan 8.210 nan 0.000 0.420 145 I N 4.871 125.302 120.570 -0.230 0.000 2.468 145 I HA 0.347 4.517 4.170 0.000 0.000 0.285 145 I C -0.844 174.964 176.117 -0.515 0.000 1.039 145 I CA -0.397 60.779 61.300 -0.208 0.000 1.074 145 I CB 2.032 40.011 38.000 -0.035 0.000 1.228 145 I HN 0.545 nan 8.210 nan 0.000 0.436 146 Q N 5.985 125.546 119.800 -0.399 0.000 2.321 146 Q HA 0.495 4.835 4.340 0.000 0.000 0.270 146 Q C -1.766 174.033 176.000 -0.335 0.000 1.032 146 Q CA -0.678 54.768 55.803 -0.595 0.000 0.784 146 Q CB 1.820 30.232 28.738 -0.543 0.000 1.264 146 Q HN 0.417 nan 8.270 nan 0.000 0.448 147 F N 4.063 123.729 119.950 -0.473 0.000 2.368 147 F HA 0.257 4.784 4.527 0.000 0.000 0.362 147 F C 1.098 176.783 175.800 -0.192 0.000 1.137 147 F CA -0.507 57.362 58.000 -0.218 0.000 1.161 147 F CB 0.465 39.402 39.000 -0.106 0.000 1.265 147 F HN 0.673 nan 8.300 nan 0.000 0.530 148 H N -0.076 119.113 119.070 0.197 0.000 2.470 148 H HA -0.011 4.545 4.556 0.000 0.000 0.289 148 H C 0.468 175.869 175.328 0.122 0.000 1.033 148 H CA 0.902 57.033 56.048 0.138 0.000 1.331 148 H CB 0.532 30.358 29.762 0.108 0.000 1.414 148 H HN 0.424 nan 8.280 nan 0.000 0.545 149 D N 0.216 120.745 120.400 0.215 0.000 2.654 149 D HA 0.073 4.713 4.640 0.000 0.000 0.255 149 D C -0.082 176.292 176.300 0.123 0.000 1.101 149 D CA -0.356 53.729 54.000 0.142 0.000 1.116 149 D CB 1.534 42.393 40.800 0.097 0.000 1.348 149 D HN 0.106 nan 8.370 nan 0.000 0.609 150 T N -1.167 113.454 114.554 0.111 0.000 2.939 150 T HA 0.426 4.776 4.350 0.000 0.000 0.312 150 T C -0.040 174.673 174.700 0.022 0.000 1.064 150 T CA -0.474 61.713 62.100 0.145 0.000 1.136 150 T CB 0.415 69.355 68.868 0.121 0.000 1.035 150 T HN 0.416 nan 8.240 nan 0.000 0.538 151 A N 2.900 125.732 122.820 0.020 0.000 2.466 151 A HA 0.607 4.927 4.320 0.000 0.000 0.291 151 A C 0.010 177.265 177.584 -0.547 0.000 1.234 151 A CA -0.843 51.019 52.037 -0.292 0.000 0.752 151 A CB 1.155 20.180 19.000 0.042 0.000 1.153 151 A HN 0.790 nan 8.150 nan 0.000 0.458 152 S N 1.792 116.984 115.700 -0.846 0.000 2.437 152 S HA 0.857 5.327 4.470 0.000 0.000 0.305 152 S C -0.855 173.197 174.600 -0.914 0.000 1.109 152 S CA -0.134 57.706 58.200 -0.600 0.000 1.099 152 S CB 0.236 63.281 63.200 -0.259 0.000 1.004 152 S HN 0.502 nan 8.310 nan 0.000 0.475 153 F N -0.355 119.642 119.950 0.079 0.000 2.692 153 F HA 0.484 5.011 4.527 0.000 0.000 0.320 153 F C 1.323 177.165 175.800 0.070 0.000 1.123 153 F CA -1.046 56.999 58.000 0.075 0.000 0.961 153 F CB 1.002 40.056 39.000 0.091 0.000 1.383 153 F HN 0.347 nan 8.300 nan 0.000 0.483 154 T N -0.913 113.802 114.554 0.269 0.000 3.021 154 T HA 0.137 4.487 4.350 0.000 0.000 0.245 154 T C -0.016 174.770 174.700 0.144 0.000 1.028 154 T CA 0.699 62.895 62.100 0.160 0.000 1.139 154 T CB -0.073 68.860 68.868 0.108 0.000 0.884 154 T HN 0.280 nan 8.240 nan 0.000 0.457 155 N N 1.550 120.338 118.700 0.147 0.000 2.504 155 N HA 0.477 5.217 4.740 0.000 0.000 0.280 155 N C -1.748 173.778 175.510 0.026 0.000 1.052 155 N CA -0.480 52.611 53.050 0.068 0.000 0.887 155 N CB 2.080 40.586 38.487 0.031 0.000 1.323 155 N HN 0.118 nan 8.380 nan 0.000 0.509 156 L N 1.362 122.564 121.223 -0.034 0.000 2.307 156 L HA 0.550 4.890 4.340 0.000 0.000 0.284 156 L C -0.243 176.533 176.870 -0.156 0.000 1.023 156 L CA -0.301 54.434 54.840 -0.175 0.000 0.810 156 L CB 0.981 42.911 42.059 -0.216 0.000 1.231 156 L HN 0.377 nan 8.230 nan 0.000 0.423 157 K N 5.810 126.122 120.400 -0.146 0.000 2.376 157 K HA 0.620 4.940 4.320 0.000 0.000 0.257 157 K C -1.656 174.837 176.600 -0.178 0.000 0.939 157 K CA -0.514 55.678 56.287 -0.158 0.000 0.809 157 K CB 1.158 33.587 32.500 -0.119 0.000 1.121 157 K HN 0.700 nan 8.250 nan 0.000 0.425 158 I N 3.913 124.336 120.570 -0.247 0.000 2.439 158 I HA 0.245 4.415 4.170 0.000 0.000 0.283 158 I C -0.720 175.280 176.117 -0.195 0.000 1.023 158 I CA -0.648 60.477 61.300 -0.291 0.000 1.100 158 I CB 1.874 39.557 38.000 -0.528 0.000 1.238 158 I HN 0.525 nan 8.210 nan 0.000 0.445 159 E N 7.393 127.512 120.200 -0.134 0.000 2.145 159 E HA 0.625 4.975 4.350 0.000 0.000 0.270 159 E C -0.947 175.614 176.600 -0.065 0.000 0.906 159 E CA -0.551 55.796 56.400 -0.089 0.000 0.761 159 E CB 2.655 32.313 29.700 -0.071 0.000 1.116 159 E HN 0.469 nan 8.360 nan 0.000 0.408 160 I N 2.058 122.598 120.570 -0.050 0.000 2.447 160 I HA 0.468 4.638 4.170 0.000 0.000 0.287 160 I C -0.670 175.434 176.117 -0.022 0.000 1.023 160 I CA -0.857 60.425 61.300 -0.030 0.000 1.083 160 I CB 1.906 39.892 38.000 -0.023 0.000 1.245 160 I HN 0.486 nan 8.210 nan 0.000 0.434 161 A N 5.067 127.877 122.820 -0.018 0.000 2.360 161 A HA 0.909 5.229 4.320 0.000 0.000 0.309 161 A C 0.149 177.726 177.584 -0.011 0.000 1.311 161 A CA 0.081 52.109 52.037 -0.015 0.000 0.805 161 A CB 0.761 19.752 19.000 -0.015 0.000 1.144 161 A HN 1.083 nan 8.150 nan 0.000 0.486 162 G N 0.361 109.155 108.800 -0.010 0.000 2.265 162 G HA2 0.152 4.112 3.960 0.000 0.000 0.246 162 G HA3 0.152 4.112 3.960 0.000 0.000 0.246 162 G C 0.233 175.128 174.900 -0.009 0.000 1.299 162 G CA -0.009 45.086 45.100 -0.008 0.000 1.117 162 G HN 0.981 nan 8.290 nan 0.000 0.485 163 S N 0.816 116.511 115.700 -0.008 0.000 2.574 163 S HA 0.506 4.976 4.470 0.000 0.000 0.242 163 S C 1.077 175.668 174.600 -0.015 0.000 0.982 163 S CA 0.589 58.783 58.200 -0.010 0.000 0.977 163 S CB 0.327 63.523 63.200 -0.007 0.000 0.814 163 S HN 1.239 nan 8.310 nan 0.000 0.464 164 G N 1.151 109.941 108.800 -0.016 0.000 2.651 164 G HA2 0.374 4.335 3.960 0.000 0.000 0.260 164 G HA3 0.374 4.335 3.960 0.000 0.000 0.260 164 G C -0.782 174.103 174.900 -0.025 0.000 1.216 164 G CA -0.213 44.872 45.100 -0.024 0.000 0.913 164 G HN 0.209 nan 8.290 nan 0.000 0.535 165 D N -0.960 119.413 120.400 -0.044 0.000 2.619 165 D HA 0.415 5.055 4.640 0.000 0.000 0.241 165 D C -1.481 174.798 176.300 -0.034 0.000 1.087 165 D CA -0.129 53.843 54.000 -0.047 0.000 0.851 165 D CB 2.521 43.269 40.800 -0.088 0.000 1.474 165 D HN 0.171 nan 8.370 nan 0.000 0.478 166 F N 1.895 121.742 119.950 -0.171 0.000 2.518 166 F HA 0.467 4.994 4.527 0.000 0.000 0.323 166 F C -1.442 174.197 175.800 -0.268 0.000 1.129 166 F CA -0.502 57.355 58.000 -0.238 0.000 0.920 166 F CB 1.301 40.164 39.000 -0.229 0.000 1.160 166 F HN 0.030 nan 8.300 nan 0.000 0.440 167 V N 4.550 123.861 119.914 -1.005 0.000 2.540 167 V HA 0.822 4.942 4.120 0.000 0.000 0.302 167 V C -0.138 175.324 176.094 -1.053 0.000 1.035 167 V CA -0.581 61.246 62.300 -0.787 0.000 0.873 167 V CB 1.588 33.111 31.823 -0.501 0.000 0.992 167 V HN 1.023 nan 8.190 nan 0.000 0.428 168 G N 1.767 110.169 108.800 -0.663 0.000 3.025 168 G HA2 0.297 4.257 3.960 0.000 0.000 0.305 168 G HA3 0.297 4.257 3.960 0.000 0.000 0.305 168 G C 0.020 174.808 174.900 -0.187 0.000 1.568 168 G CA -0.388 44.513 45.100 -0.332 0.000 0.916 168 G HN 0.752 nan 8.290 nan 0.000 0.502 169 H N 0.994 120.040 119.070 -0.039 0.000 2.524 169 H HA 0.056 4.612 4.556 0.000 0.000 0.282 169 H C 0.539 175.846 175.328 -0.035 0.000 1.016 169 H CA 0.789 56.825 56.048 -0.020 0.000 1.270 169 H CB 0.802 30.561 29.762 -0.005 0.000 1.394 169 H HN 0.368 nan 8.280 nan 0.000 0.568 170 K N 1.245 121.685 120.400 0.066 0.000 3.022 170 K HA 0.308 4.628 4.320 0.000 0.000 0.178 170 K C -0.977 175.493 176.600 -0.215 0.000 1.089 170 K CA -0.165 56.093 56.287 -0.049 0.000 0.916 170 K CB 1.925 34.536 32.500 0.185 0.000 1.159 170 K HN -0.163 nan 8.250 nan 0.000 0.592 171 V N 1.959 121.663 119.914 -0.349 0.000 2.394 171 V HA 0.348 4.468 4.120 0.000 0.000 0.282 171 V C -0.892 174.918 176.094 -0.473 0.000 1.031 171 V CA -0.556 61.646 62.300 -0.164 0.000 0.881 171 V CB 0.427 32.316 31.823 0.110 0.000 0.982 171 V HN 0.360 nan 8.190 nan 0.000 0.451 172 Y N 3.993 124.358 120.300 0.109 0.000 2.327 172 Y HA 0.652 5.202 4.550 0.000 0.000 0.325 172 Y C 0.128 176.087 175.900 0.097 0.000 0.999 172 Y CA -0.776 57.367 58.100 0.072 0.000 1.195 172 Y CB 1.850 40.316 38.460 0.009 0.000 1.132 172 Y HN 0.855 nan 8.280 nan 0.000 0.455 173 C N -0.080 119.362 119.300 0.236 0.000 3.288 173 C HA 0.580 5.040 4.460 0.000 0.000 0.318 173 C C 0.902 175.980 174.990 0.146 0.000 1.356 173 C CA -0.791 58.357 59.018 0.217 0.000 1.359 173 C CB 1.966 29.882 27.740 0.292 0.000 1.688 173 C HN 0.746 nan 8.230 nan 0.000 0.467 174 E N 0.670 120.941 120.200 0.120 0.000 2.046 174 E HA 0.081 4.431 4.350 0.000 0.000 0.190 174 E C 0.266 176.901 176.600 0.059 0.000 0.982 174 E CA 1.399 57.848 56.400 0.081 0.000 0.800 174 E CB 0.152 29.892 29.700 0.066 0.000 0.756 174 E HN 0.809 nan 8.360 nan 0.000 0.449 175 E N -0.178 120.052 120.200 0.049 0.000 2.234 175 E HA 0.408 4.758 4.350 0.000 0.000 0.266 175 E C -1.084 175.501 176.600 -0.025 0.000 0.877 175 E CA -0.491 55.911 56.400 0.004 0.000 0.758 175 E CB 2.316 32.011 29.700 -0.010 0.000 1.170 175 E HN 0.004 nan 8.360 nan 0.000 0.415 176 L N 3.320 124.492 121.223 -0.086 0.000 2.349 176 L HA 0.468 4.808 4.340 0.000 0.000 0.278 176 L C -1.537 175.141 176.870 -0.320 0.000 0.996 176 L CA -0.766 53.969 54.840 -0.174 0.000 0.825 176 L CB 1.086 43.054 42.059 -0.153 0.000 1.243 176 L HN 0.426 nan 8.230 nan 0.000 0.412 177 N N 3.515 122.029 118.700 -0.310 0.000 2.446 177 N HA 0.565 5.305 4.740 0.000 0.000 0.265 177 N C -0.398 174.870 175.510 -0.402 0.000 0.975 177 N CA -0.309 52.534 53.050 -0.345 0.000 0.928 177 N CB 2.139 40.502 38.487 -0.207 0.000 1.160 177 N HN 0.663 nan 8.380 nan 0.000 0.495 178 G N 0.707 109.170 108.800 -0.563 0.000 2.437 178 G HA2 0.403 4.363 3.960 0.000 0.000 0.315 178 G HA3 0.403 4.363 3.960 0.000 0.000 0.315 178 G C -0.791 174.023 174.900 -0.143 0.000 1.210 178 G CA -0.258 44.620 45.100 -0.370 0.000 0.943 178 G HN 0.402 nan 8.290 nan 0.000 0.471 182 G N 0.373 109.167 108.800 -0.010 0.000 2.362 182 G HA2 0.341 4.301 3.960 0.000 0.000 0.517 182 G HA3 0.341 4.301 3.960 0.000 0.000 0.517 182 G C 0.061 174.954 174.900 -0.012 0.000 1.256 182 G CA -0.140 44.954 45.100 -0.010 0.000 1.027 182 G HN 1.646 nan 8.290 nan 0.000 0.491 183 S N 1.566 117.259 115.700 -0.012 0.000 3.266 183 S HA 0.369 4.839 4.470 0.000 0.000 0.209 183 S C 0.580 175.170 174.600 -0.016 0.000 1.409 183 S CA 0.154 58.346 58.200 -0.014 0.000 1.179 183 S CB -0.774 62.419 63.200 -0.012 0.000 1.218 183 S HN 0.859 nan 8.310 nan 0.000 0.514 184 N N 0.081 118.771 118.700 -0.017 0.000 2.502 184 N HA 0.584 5.324 4.740 0.000 0.000 0.280 184 N C -0.684 174.812 175.510 -0.023 0.000 1.223 184 N CA -0.634 52.405 53.050 -0.017 0.000 0.966 184 N CB 0.464 38.944 38.487 -0.012 0.000 1.203 184 N HN -0.094 nan 8.380 nan 0.000 0.565 185 T N -0.125 114.418 114.554 -0.019 0.000 2.916 185 T HA 0.491 4.841 4.350 0.000 0.000 0.298 185 T C -0.742 173.959 174.700 0.001 0.000 1.031 185 T CA -0.435 61.649 62.100 -0.027 0.000 0.993 185 T CB 0.543 69.390 68.868 -0.035 0.000 1.045 185 T HN 0.394 nan 8.240 nan 0.000 0.454 186 I N 3.036 123.600 120.570 -0.009 0.000 2.448 186 I HA 0.379 4.549 4.170 0.000 0.000 0.281 186 I C -0.702 175.414 176.117 -0.002 0.000 1.027 186 I CA -0.912 60.421 61.300 0.055 0.000 1.111 186 I CB 1.708 39.737 38.000 0.048 0.000 1.236 186 I HN 0.272 nan 8.210 nan 0.000 0.452 187 V N 7.675 127.580 119.914 -0.015 0.000 2.350 187 V HA 0.462 4.582 4.120 0.000 0.000 0.276 187 V C 0.085 176.104 176.094 -0.125 0.000 1.028 187 V CA -0.311 61.923 62.300 -0.110 0.000 0.860 187 V CB 1.597 33.304 31.823 -0.193 0.000 0.990 187 V HN 0.497 nan 8.190 nan 0.000 0.453 188 L N 3.944 125.127 121.223 -0.066 0.000 2.341 188 L HA 0.989 5.329 4.340 0.000 0.000 0.267 188 L C 0.355 177.220 176.870 -0.009 0.000 1.009 188 L CA -0.468 54.362 54.840 -0.017 0.000 0.819 188 L CB 2.445 44.544 42.059 0.067 0.000 1.323 188 L HN 0.751 nan 8.230 nan 0.000 0.425 189 G N -0.329 108.465 108.800 -0.010 0.000 2.733 189 G HA2 0.654 4.614 3.960 0.000 0.000 0.297 189 G HA3 0.654 4.614 3.960 0.000 0.000 0.297 189 G C -0.588 174.242 174.900 -0.116 0.000 1.422 189 G CA 0.155 45.261 45.100 0.010 0.000 0.942 189 G HN 1.002 nan 8.290 nan 0.000 0.510 190 G N -0.431 108.287 108.800 -0.137 0.000 2.348 190 G HA2 0.402 4.362 3.960 0.000 0.000 0.199 190 G HA3 0.402 4.362 3.960 0.000 0.000 0.199 190 G C -0.476 174.347 174.900 -0.130 0.000 1.235 190 G CA 0.277 45.164 45.100 -0.355 0.000 1.264 190 G HN 1.461 nan 8.290 nan 0.000 0.543 191 T N -0.082 114.401 114.554 -0.120 0.000 2.952 191 T HA 0.667 5.017 4.350 0.000 0.000 0.305 191 T C -0.963 173.797 174.700 0.099 0.000 1.064 191 T CA -0.113 62.041 62.100 0.090 0.000 1.008 191 T CB 2.162 71.170 68.868 0.233 0.000 1.078 191 T HN 1.249 nan 8.240 nan 0.000 0.459 192 V N 1.644 121.621 119.914 0.105 0.000 2.888 192 V HA 0.640 4.760 4.120 0.000 0.000 0.309 192 V C 1.016 177.167 176.094 0.096 0.000 1.114 192 V CA -0.627 61.734 62.300 0.102 0.000 0.940 192 V CB 2.098 33.979 31.823 0.096 0.000 1.021 192 V HN 0.999 nan 8.190 nan 0.000 0.426 193 G N 3.628 112.477 108.800 0.081 0.000 2.551 193 G HA2 0.122 4.082 3.960 0.000 0.000 0.214 193 G HA3 0.122 4.082 3.960 0.000 0.000 0.214 193 G C 0.411 175.343 174.900 0.052 0.000 1.250 193 G CA 0.461 45.600 45.100 0.066 0.000 0.825 193 G HN 0.470 nan 8.290 nan 0.000 0.549 194 I N 1.807 122.396 120.570 0.033 0.000 2.354 194 I HA 0.560 4.730 4.170 0.000 0.000 0.286 194 I C -0.054 176.057 176.117 -0.011 0.000 1.007 194 I CA -1.159 60.149 61.300 0.014 0.000 1.167 194 I CB 0.642 38.641 38.000 -0.001 0.000 1.320 194 I HN 0.163 nan 8.210 nan 0.000 0.458 195 A N 6.724 129.547 122.820 0.005 0.000 2.292 195 A HA 0.712 5.032 4.320 0.000 0.000 0.319 195 A C -0.175 177.361 177.584 -0.080 0.000 1.206 195 A CA -0.524 51.488 52.037 -0.041 0.000 0.835 195 A CB 0.890 19.971 19.000 0.134 0.000 1.164 195 A HN 0.721 nan 8.150 nan 0.000 0.505 196 E N 1.293 121.319 120.200 -0.289 0.000 2.218 196 E HA 0.531 4.881 4.350 0.000 0.000 0.263 196 E C -1.882 174.452 176.600 -0.444 0.000 0.879 196 E CA -0.122 56.145 56.400 -0.220 0.000 0.762 196 E CB 1.971 31.574 29.700 -0.161 0.000 1.166 196 E HN 0.540 nan 8.360 nan 0.000 0.415 197 F N 1.081 121.005 119.950 -0.043 0.000 2.529 197 F HA 0.341 4.868 4.527 0.000 0.000 0.320 197 F C 0.168 175.942 175.800 -0.044 0.000 1.118 197 F CA -0.748 57.221 58.000 -0.051 0.000 0.915 197 F CB 2.335 41.304 39.000 -0.052 0.000 1.161 197 F HN 0.221 nan 8.300 nan 0.000 0.445 198 S N 4.948 120.726 115.700 0.130 0.000 2.596 198 S HA 0.729 5.199 4.470 0.000 0.000 0.318 198 S C -1.020 173.617 174.600 0.061 0.000 1.097 198 S CA -0.416 57.823 58.200 0.065 0.000 1.080 198 S CB 0.198 63.406 63.200 0.013 0.000 0.991 198 S HN 0.516 nan 8.310 nan 0.000 0.471 199 I N 4.058 124.655 120.570 0.045 0.000 2.389 199 I HA 0.561 4.731 4.170 0.000 0.000 0.288 199 I C -0.013 176.108 176.117 0.007 0.000 0.999 199 I CA -0.805 60.509 61.300 0.023 0.000 1.129 199 I CB 1.781 39.784 38.000 0.006 0.000 1.288 199 I HN 0.730 nan 8.210 nan 0.000 0.444 200 A N 5.205 128.025 122.820 0.001 0.000 2.293 200 A HA 0.869 5.189 4.320 0.000 0.000 0.312 200 A C 0.313 177.893 177.584 -0.006 0.000 1.309 200 A CA 0.189 52.224 52.037 -0.003 0.000 0.839 200 A CB 0.607 19.604 19.000 -0.005 0.000 1.155 200 A HN 1.078 nan 8.150 nan 0.000 0.501 201 G N 0.859 109.655 108.800 -0.008 0.000 2.384 201 G HA2 0.012 3.972 3.960 0.000 0.000 0.200 201 G HA3 0.012 3.972 3.960 0.000 0.000 0.200 201 G C 0.272 175.164 174.900 -0.014 0.000 1.205 201 G CA -0.050 45.044 45.100 -0.010 0.000 1.116 201 G HN 1.188 nan 8.290 nan 0.000 0.547 202 S N 1.281 116.972 115.700 -0.016 0.000 2.537 202 S HA 0.533 5.003 4.470 0.000 0.000 0.246 202 S C 0.960 175.544 174.600 -0.027 0.000 1.036 202 S CA 0.560 58.748 58.200 -0.020 0.000 1.041 202 S CB 0.376 63.566 63.200 -0.017 0.000 0.799 202 S HN 1.388 nan 8.310 nan 0.000 0.456 203 G N 1.276 110.059 108.800 -0.028 0.000 2.554 203 G HA2 0.374 4.334 3.960 0.000 0.000 0.238 203 G HA3 0.374 4.334 3.960 0.000 0.000 0.238 203 G C -0.393 174.472 174.900 -0.058 0.000 1.259 203 G CA 0.148 45.227 45.100 -0.035 0.000 0.843 203 G HN 0.276 nan 8.290 nan 0.000 0.582 204 T N 0.208 114.720 114.554 -0.069 0.000 2.824 204 T HA 0.452 4.802 4.350 0.000 0.000 0.282 204 T C -0.501 174.117 174.700 -0.138 0.000 0.993 204 T CA -0.311 61.728 62.100 -0.101 0.000 0.967 204 T CB 1.859 70.678 68.868 -0.081 0.000 0.960 204 T HN 0.305 nan 8.240 nan 0.000 0.441 205 V N 4.896 124.681 119.914 -0.216 0.000 2.349 205 V HA 0.423 4.543 4.120 0.000 0.000 0.284 205 V C -0.172 175.742 176.094 -0.301 0.000 1.014 205 V CA -0.884 61.238 62.300 -0.297 0.000 0.826 205 V CB 1.169 32.653 31.823 -0.565 0.000 1.009 205 V HN 0.651 nan 8.190 nan 0.000 0.431 206 R N 4.120 124.486 120.500 -0.223 0.000 2.287 206 R HA 0.597 4.937 4.340 0.000 0.000 0.327 206 R C 0.394 176.588 176.300 -0.177 0.000 1.109 206 R CA -0.103 55.861 56.100 -0.228 0.000 1.013 206 R CB 1.200 31.425 30.300 -0.125 0.000 1.126 206 R HN 0.734 nan 8.270 nan 0.000 0.503 207 A N 2.471 125.153 122.820 -0.231 0.000 2.594 207 A HA 0.195 4.515 4.320 0.000 0.000 0.292 207 A C 0.596 178.219 177.584 0.065 0.000 1.026 207 A CA -0.369 51.623 52.037 -0.075 0.000 0.983 207 A CB -0.069 18.884 19.000 -0.079 0.000 1.233 207 A HN 0.427 nan 8.150 nan 0.000 0.519 208 F N 0.953 120.947 119.950 0.073 0.000 2.161 208 F HA -0.145 4.382 4.527 0.000 0.000 0.300 208 F C 1.334 177.212 175.800 0.130 0.000 1.089 208 F CA 1.574 59.653 58.000 0.131 0.000 1.282 208 F CB -0.021 39.041 39.000 0.103 0.000 1.010 208 F HN 0.290 nan 8.300 nan 0.000 0.485 209 D N -1.252 119.306 120.400 0.264 0.000 2.324 209 D HA -0.002 4.639 4.640 0.000 0.000 0.235 209 D C 0.066 176.413 176.300 0.078 0.000 1.095 209 D CA 0.368 54.450 54.000 0.138 0.000 0.871 209 D CB -0.286 40.592 40.800 0.130 0.000 0.906 209 D HN 0.103 nan 8.370 nan 0.000 0.522 210 C N 1.518 120.884 119.300 0.109 0.000 2.271 210 C HA 0.393 4.853 4.460 0.000 0.000 0.323 210 C C 0.836 175.900 174.990 0.123 0.000 1.245 210 C CA -0.337 58.727 59.018 0.076 0.000 1.548 210 C CB -0.520 27.268 27.740 0.079 0.000 2.214 210 C HN 0.103 nan 8.230 nan 0.000 0.477 214 E N 0.452 120.684 120.200 0.054 0.000 2.292 214 E HA 0.550 4.900 4.350 0.000 0.000 0.272 214 E C -1.392 175.232 176.600 0.040 0.000 0.881 214 E CA -0.862 55.554 56.400 0.027 0.000 0.754 214 E CB 3.174 32.883 29.700 0.015 0.000 1.201 214 E HN -0.059 nan 8.360 nan 0.000 0.425 215 L N 1.775 123.012 121.223 0.024 0.000 2.356 215 L HA 0.477 4.817 4.340 0.000 0.000 0.277 215 L C -1.156 175.733 176.870 0.031 0.000 0.996 215 L CA -0.232 54.642 54.840 0.057 0.000 0.822 215 L CB 1.727 43.822 42.059 0.060 0.000 1.256 215 L HN 0.625 nan 8.230 nan 0.000 0.413 216 E N 4.831 125.064 120.200 0.055 0.000 2.218 216 E HA 0.645 4.996 4.350 0.000 0.000 0.263 216 E C -1.591 175.052 176.600 0.072 0.000 0.879 216 E CA -0.666 55.755 56.400 0.034 0.000 0.762 216 E CB 1.246 30.950 29.700 0.007 0.000 1.166 216 E HN 0.892 nan 8.360 nan 0.000 0.415 217 C N 1.975 121.314 119.300 0.065 0.000 3.090 217 C HA 0.755 5.216 4.460 0.000 0.000 0.305 217 C C -1.152 173.867 174.990 0.049 0.000 1.292 217 C CA -1.020 58.052 59.018 0.090 0.000 1.482 217 C CB 1.251 29.058 27.740 0.111 0.000 1.897 217 C HN 0.722 nan 8.230 nan 0.000 0.469 218 K N 1.531 121.961 120.400 0.050 0.000 2.482 218 K HA 0.731 5.051 4.320 0.000 0.000 0.251 218 K C -1.541 175.074 176.600 0.024 0.000 0.936 218 K CA -0.390 55.913 56.287 0.027 0.000 0.791 218 K CB 2.166 34.677 32.500 0.018 0.000 1.213 218 K HN 0.725 nan 8.250 nan 0.000 0.428 219 I N 2.095 122.672 120.570 0.012 0.000 2.439 219 I HA 0.316 4.486 4.170 0.000 0.000 0.285 219 I C -0.489 175.629 176.117 0.001 0.000 1.021 219 I CA -0.762 60.541 61.300 0.004 0.000 1.091 219 I CB 1.937 39.934 38.000 -0.004 0.000 1.242 219 I HN 0.629 nan 8.210 nan 0.000 0.439 220 A N 5.431 128.251 122.820 0.000 0.000 2.540 220 A HA 0.852 5.172 4.320 0.000 0.000 0.340 220 A C 0.434 178.015 177.584 -0.004 0.000 1.424 220 A CA 0.222 52.258 52.037 -0.002 0.000 0.940 220 A CB 0.011 19.010 19.000 -0.002 0.000 1.149 220 A HN 1.051 nan 8.150 nan 0.000 0.505 221 G N 0.241 109.038 108.800 -0.005 0.000 2.236 221 G HA2 0.096 4.056 3.960 0.000 0.000 0.231 221 G HA3 0.096 4.056 3.960 0.000 0.000 0.231 221 G C 0.224 175.118 174.900 -0.009 0.000 1.334 221 G CA -0.021 45.075 45.100 -0.007 0.000 1.137 221 G HN 0.807 nan 8.290 nan 0.000 0.482 222 S N 1.011 116.704 115.700 -0.012 0.000 2.574 222 S HA 0.509 4.979 4.470 0.000 0.000 0.242 222 S C 1.063 175.651 174.600 -0.021 0.000 0.982 222 S CA 0.545 58.737 58.200 -0.014 0.000 0.977 222 S CB 0.288 63.481 63.200 -0.012 0.000 0.814 222 S HN 1.307 nan 8.310 nan 0.000 0.464 223 G N 1.458 110.244 108.800 -0.024 0.000 2.690 223 G HA2 0.308 4.268 3.960 0.000 0.000 0.239 223 G HA3 0.308 4.268 3.960 0.000 0.000 0.239 223 G C -0.794 174.076 174.900 -0.049 0.000 1.233 223 G CA -0.014 45.064 45.100 -0.037 0.000 0.847 223 G HN 0.240 nan 8.290 nan 0.000 0.588 224 D N -0.228 120.128 120.400 -0.073 0.000 2.896 224 D HA 0.427 5.067 4.640 0.000 0.000 0.241 224 D C -0.479 175.732 176.300 -0.148 0.000 1.188 224 D CA -0.079 53.866 54.000 -0.092 0.000 0.879 224 D CB 2.252 43.003 40.800 -0.083 0.000 1.553 224 D HN 0.194 nan 8.370 nan 0.000 0.515 225 I N 1.382 121.854 120.570 -0.163 0.000 2.466 225 I HA 0.226 4.396 4.170 0.000 0.000 0.289 225 I C -0.256 175.699 176.117 -0.269 0.000 1.026 225 I CA -0.592 60.561 61.300 -0.245 0.000 1.078 225 I CB 2.044 39.904 38.000 -0.232 0.000 1.249 225 I HN 0.052 nan 8.210 nan 0.000 0.429 226 E N 5.448 125.390 120.200 -0.431 0.000 2.176 226 E HA 0.799 5.149 4.350 0.000 0.000 0.267 226 E C -1.036 175.231 176.600 -0.554 0.000 0.893 226 E CA -0.698 55.253 56.400 -0.748 0.000 0.761 226 E CB 2.628 31.447 29.700 -1.469 0.000 1.133 226 E HN 0.679 nan 8.360 nan 0.000 0.409 227 A N 2.580 125.286 122.820 -0.190 0.000 2.604 227 A HA 0.534 4.854 4.320 0.000 0.000 0.295 227 A C -1.958 175.846 177.584 0.366 0.000 1.067 227 A CA -0.727 51.366 52.037 0.095 0.000 0.683 227 A CB 0.964 19.986 19.000 0.037 0.000 1.281 227 A HN 0.553 nan 8.150 nan 0.000 0.407 228 F N 2.300 122.391 119.950 0.234 0.000 2.361 228 F HA 0.586 5.113 4.527 0.000 0.000 0.364 228 F C -0.506 175.385 175.800 0.151 0.000 1.120 228 F CA -0.405 57.727 58.000 0.219 0.000 1.102 228 F CB 1.129 40.237 39.000 0.180 0.000 1.183 228 F HN 0.345 nan 8.300 nan 0.000 0.476 229 V N 7.427 127.356 119.914 0.026 0.000 2.483 229 V HA 0.236 4.356 4.120 0.000 0.000 0.295 229 V C 0.493 176.577 176.094 -0.017 0.000 1.035 229 V CA -0.493 61.833 62.300 0.044 0.000 0.896 229 V CB 1.306 33.089 31.823 -0.067 0.000 0.986 229 V HN 0.731 nan 8.190 nan 0.000 0.447 230 V N 2.975 122.956 119.914 0.110 0.000 2.436 230 V HA 0.017 4.137 4.120 0.000 0.000 0.240 230 V C 1.471 177.590 176.094 0.041 0.000 1.040 230 V CA 1.290 63.663 62.300 0.122 0.000 1.052 230 V CB -0.239 31.694 31.823 0.184 0.000 0.707 230 V HN 0.884 nan 8.190 nan 0.000 0.469 231 N N -0.452 118.263 118.700 0.024 0.000 2.684 231 N HA 0.162 4.903 4.740 0.000 0.000 0.220 231 N C 0.602 176.093 175.510 -0.033 0.000 1.037 231 N CA 0.380 53.432 53.050 0.003 0.000 0.975 231 N CB 0.632 39.130 38.487 0.018 0.000 1.426 231 N HN 0.352 nan 8.380 nan 0.000 0.450 232 K N 0.539 120.914 120.400 -0.042 0.000 2.427 232 K HA 0.520 4.840 4.320 0.000 0.000 0.252 232 K C -1.702 174.837 176.600 -0.101 0.000 0.931 232 K CA -0.481 55.766 56.287 -0.065 0.000 0.793 232 K CB 1.982 34.462 32.500 -0.034 0.000 1.211 232 K HN 0.014 nan 8.250 nan 0.000 0.426 233 I N 3.317 123.795 120.570 -0.154 0.000 2.534 233 I HA 0.365 4.536 4.170 0.000 0.000 0.288 233 I C -1.785 174.257 176.117 -0.125 0.000 1.077 233 I CA -0.597 60.593 61.300 -0.183 0.000 1.051 233 I CB 1.443 39.200 38.000 -0.405 0.000 1.234 233 I HN 0.646 nan 8.210 nan 0.000 0.425 234 K N 6.814 127.173 120.400 -0.068 0.000 2.450 234 K HA 0.825 5.145 4.320 0.000 0.000 0.257 234 K C -1.616 174.974 176.600 -0.017 0.000 0.953 234 K CA -0.467 55.798 56.287 -0.038 0.000 0.844 234 K CB 1.744 34.231 32.500 -0.022 0.000 1.103 234 K HN 0.669 nan 8.250 nan 0.000 0.429 235 A N 3.760 126.575 122.820 -0.009 0.000 2.393 235 A HA 0.485 4.805 4.320 0.000 0.000 0.306 235 A C -1.486 176.105 177.584 0.013 0.000 1.050 235 A CA -0.665 51.377 52.037 0.010 0.000 0.724 235 A CB 1.485 20.498 19.000 0.022 0.000 1.248 235 A HN 0.811 nan 8.150 nan 0.000 0.424 236 E N 2.219 122.428 120.200 0.014 0.000 2.246 236 E HA 0.644 4.994 4.350 0.000 0.000 0.266 236 E C -1.754 174.853 176.600 0.011 0.000 0.880 236 E CA -0.417 55.990 56.400 0.011 0.000 0.762 236 E CB 1.264 30.969 29.700 0.008 0.000 1.180 236 E HN 0.610 nan 8.360 nan 0.000 0.416 237 I N 3.085 123.660 120.570 0.010 0.000 2.466 237 I HA 0.512 4.682 4.170 0.000 0.000 0.289 237 I C -0.638 175.482 176.117 0.004 0.000 1.026 237 I CA -0.914 60.390 61.300 0.007 0.000 1.078 237 I CB 2.013 40.017 38.000 0.007 0.000 1.249 237 I HN 0.579 nan 8.210 nan 0.000 0.429 238 A N 5.115 127.936 122.820 0.002 0.000 2.399 238 A HA 0.866 5.186 4.320 0.000 0.000 0.327 238 A C 0.234 177.817 177.584 -0.001 0.000 1.367 238 A CA 0.135 52.172 52.037 0.001 0.000 0.842 238 A CB 0.393 19.393 19.000 0.000 0.000 1.142 238 A HN 1.081 nan 8.150 nan 0.000 0.495 239 G N 0.332 109.132 108.800 -0.001 0.000 2.236 239 G HA2 0.109 4.069 3.960 0.000 0.000 0.231 239 G HA3 0.109 4.069 3.960 0.000 0.000 0.231 239 G C 0.389 175.288 174.900 -0.002 0.000 1.334 239 G CA 0.052 45.150 45.100 -0.002 0.000 1.137 239 G HN 0.867 nan 8.290 nan 0.000 0.482 240 S N 0.719 116.417 115.700 -0.004 0.000 2.554 240 S HA 0.476 4.946 4.470 0.000 0.000 0.226 240 S C 1.250 175.846 174.600 -0.007 0.000 0.980 240 S CA 0.719 58.916 58.200 -0.004 0.000 0.939 240 S CB 0.453 63.650 63.200 -0.005 0.000 0.832 240 S HN 1.324 nan 8.310 nan 0.000 0.486 241 G N 2.262 111.057 108.800 -0.008 0.000 2.750 241 G HA2 0.381 4.341 3.960 0.000 0.000 0.250 241 G HA3 0.381 4.341 3.960 0.000 0.000 0.250 241 G C -0.069 174.824 174.900 -0.011 0.000 1.230 241 G CA 0.028 45.120 45.100 -0.013 0.000 0.883 241 G HN 0.488 nan 8.290 nan 0.000 0.573 242 S N -2.182 113.508 115.700 -0.017 0.000 2.564 242 S HA 0.653 5.123 4.470 0.000 0.000 0.274 242 S C -1.243 173.348 174.600 -0.015 0.000 1.124 242 S CA -0.806 57.387 58.200 -0.011 0.000 0.869 242 S CB 2.301 65.494 63.200 -0.012 0.000 1.105 242 S HN 0.795 nan 8.310 nan 0.000 0.472 243 V N 2.060 121.980 119.914 0.011 0.000 2.447 243 V HA 0.498 4.618 4.120 0.000 0.000 0.292 243 V C -0.736 175.397 176.094 0.066 0.000 1.021 243 V CA -0.577 61.742 62.300 0.032 0.000 0.850 243 V CB 1.514 33.379 31.823 0.071 0.000 1.005 243 V HN 0.905 nan 8.190 nan 0.000 0.426 244 K N 5.270 125.699 120.400 0.047 0.000 2.339 244 K HA 0.587 4.907 4.320 0.000 0.000 0.264 244 K C -1.355 175.365 176.600 0.200 0.000 0.986 244 K CA -0.627 55.707 56.287 0.078 0.000 0.866 244 K CB 1.864 34.448 32.500 0.140 0.000 1.103 244 K HN 0.754 nan 8.250 nan 0.000 0.441 245 Y N 0.355 120.725 120.300 0.117 0.000 2.376 245 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 245 Y C -0.477 175.445 175.900 0.038 0.000 0.965 245 Y CA -1.239 56.921 58.100 0.101 0.000 1.078 245 Y CB 1.060 39.525 38.460 0.010 0.000 1.193 245 Y HN 0.218 nan 8.280 nan 0.000 0.452 246 K N 2.607 123.099 120.400 0.154 0.000 2.109 246 K HA 0.749 5.069 4.320 0.000 0.000 0.243 246 K C 0.125 176.418 176.600 -0.512 0.000 1.006 246 K CA -0.273 55.920 56.287 -0.157 0.000 0.917 246 K CB 1.088 33.522 32.500 -0.110 0.000 1.081 246 K HN 1.171 nan 8.250 nan 0.000 0.468 247 G N 0.702 109.066 108.800 -0.726 0.000 2.610 247 G HA2 -0.181 3.779 3.960 0.000 0.000 0.304 247 G HA3 -0.181 3.779 3.960 0.000 0.000 0.304 247 G C -1.390 173.380 174.900 -0.217 0.000 1.309 247 G CA -0.445 44.175 45.100 -0.801 0.000 0.906 247 G HN 0.654 nan 8.290 nan 0.000 0.521 248 D N 1.081 121.413 120.400 -0.114 0.000 2.613 248 D HA 0.482 5.122 4.640 0.000 0.000 0.312 248 D C -1.925 174.373 176.300 -0.004 0.000 1.202 248 D CA -1.028 52.966 54.000 -0.010 0.000 0.825 248 D CB 0.905 41.707 40.800 0.005 0.000 1.113 248 D HN 0.363 nan 8.370 nan 0.000 0.502 249 P HA 0.038 nan 4.420 nan 0.000 0.269 249 P C 0.240 177.524 177.300 -0.027 0.000 1.209 249 P CA 0.063 63.129 63.100 -0.055 0.000 0.776 249 P CB 0.805 32.405 31.700 -0.166 0.000 0.876 250 Q N 0.089 119.876 119.800 -0.021 0.000 2.319 250 Q HA 0.150 4.490 4.340 0.000 0.000 0.202 250 Q C -0.277 175.714 176.000 -0.016 0.000 0.896 250 Q CA 0.116 55.914 55.803 -0.009 0.000 0.942 250 Q CB 0.349 29.087 28.738 0.000 0.000 1.083 250 Q HN 0.257 nan 8.270 nan 0.000 0.510 251 D N 1.029 121.407 120.400 -0.036 0.000 2.575 251 D HA 0.383 5.023 4.640 0.000 0.000 0.250 251 D C -1.451 174.809 176.300 -0.066 0.000 1.279 251 D CA -0.519 53.459 54.000 -0.037 0.000 0.925 251 D CB 1.021 41.803 40.800 -0.029 0.000 1.261 251 D HN 0.235 nan 8.370 nan 0.000 0.567 252 I N 3.018 123.556 120.570 -0.053 0.000 2.439 252 I HA 0.272 4.442 4.170 0.000 0.000 0.285 252 I C -0.242 175.855 176.117 -0.034 0.000 1.021 252 I CA -0.631 60.626 61.300 -0.072 0.000 1.091 252 I CB 1.871 39.841 38.000 -0.050 0.000 1.242 252 I HN 0.102 nan 8.210 nan 0.000 0.439 253 Q N 6.398 126.175 119.800 -0.038 0.000 2.331 253 Q HA 0.583 4.923 4.340 0.000 0.000 0.267 253 Q C -1.157 174.840 176.000 -0.006 0.000 1.006 253 Q CA -0.915 54.878 55.803 -0.016 0.000 0.818 253 Q CB 3.138 31.867 28.738 -0.016 0.000 1.276 253 Q HN 0.509 nan 8.270 nan 0.000 0.450 254 K N 1.671 122.076 120.400 0.008 0.000 2.395 254 K HA 0.634 4.954 4.320 0.000 0.000 0.247 254 K C -1.024 175.584 176.600 0.013 0.000 0.973 254 K CA -0.937 55.360 56.287 0.018 0.000 0.828 254 K CB 2.416 34.935 32.500 0.033 0.000 1.272 254 K HN 0.291 nan 8.250 nan 0.000 0.439 255 K N 1.616 122.025 120.400 0.014 0.000 2.587 255 K HA 0.349 4.669 4.320 0.000 0.000 0.256 255 K C -1.771 174.836 176.600 0.011 0.000 0.974 255 K CA -0.485 55.809 56.287 0.010 0.000 0.855 255 K CB 1.521 34.025 32.500 0.007 0.000 1.292 255 K HN 0.427 nan 8.250 nan 0.000 0.444 259 S N -0.128 115.572 115.700 0.000 0.000 2.577 259 S HA 0.362 4.832 4.470 0.000 0.000 0.219 259 S C 1.167 175.767 174.600 0.000 0.000 0.962 259 S CA 0.349 58.549 58.200 0.000 0.000 0.921 259 S CB 0.096 63.295 63.200 -0.001 0.000 0.789 259 S HN 1.021 nan 8.310 nan 0.000 0.497 260 G N 2.313 111.114 108.800 0.001 0.000 2.636 260 G HA2 0.395 4.355 3.960 0.000 0.000 0.246 260 G HA3 0.395 4.355 3.960 0.000 0.000 0.246 260 G C -0.355 174.548 174.900 0.005 0.000 1.216 260 G CA -0.390 44.711 45.100 0.002 0.000 0.854 260 G HN 0.392 nan 8.290 nan 0.000 0.572 261 K N -0.530 119.874 120.400 0.006 0.000 2.426 261 K HA 0.703 5.023 4.320 0.000 0.000 0.251 261 K C -0.881 175.731 176.600 0.020 0.000 0.941 261 K CA -0.931 55.362 56.287 0.010 0.000 0.808 261 K CB 1.831 34.332 32.500 0.002 0.000 1.265 261 K HN 0.525 nan 8.250 nan 0.000 0.432 262 I N 1.425 122.016 120.570 0.035 0.000 2.420 262 I HA 0.585 4.755 4.170 0.000 0.000 0.282 262 I C 0.071 176.228 176.117 0.066 0.000 1.019 262 I CA -0.458 60.887 61.300 0.075 0.000 1.130 262 I CB 1.502 39.564 38.000 0.102 0.000 1.262 262 I HN 1.057 nan 8.210 nan 0.000 0.454 263 E N 5.638 125.828 120.200 -0.016 0.000 2.317 263 E HA 0.500 4.851 4.350 0.000 0.000 0.270 263 E C -1.080 175.192 176.600 -0.547 0.000 0.885 263 E CA -1.095 55.209 56.400 -0.160 0.000 0.760 263 E CB 2.341 31.975 29.700 -0.110 0.000 1.227 263 E HN 0.566 nan 8.360 nan 0.000 0.434 264 K N 0.905 120.881 120.400 -0.707 0.000 2.234 264 K HA 0.540 4.860 4.320 0.000 0.000 0.282 264 K C -0.183 176.147 176.600 -0.450 0.000 1.039 264 K CA -0.301 55.383 56.287 -1.004 0.000 0.928 264 K CB 0.961 33.088 32.500 -0.620 0.000 1.039 264 K HN 0.630 nan 8.250 nan 0.000 0.470 265 V N 0.473 120.166 119.914 -0.368 0.000 2.769 265 V HA 0.490 4.610 4.120 0.000 0.000 0.312 265 V C -0.250 175.727 176.094 -0.195 0.000 1.061 265 V CA -0.990 61.184 62.300 -0.210 0.000 0.931 265 V CB 1.572 33.307 31.823 -0.146 0.000 1.010 265 V HN 0.994 nan 8.190 nan 0.000 0.433 266 E N 0.000 120.109 120.200 -0.152 0.000 2.725 266 E HA 0.000 4.350 4.350 0.000 0.000 0.291 266 E CA 0.000 56.327 56.400 -0.121 0.000 0.976 266 E CB 0.000 29.652 29.700 -0.080 0.000 0.812 266 E HN 0.000 nan 8.360 nan 0.000 0.440