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 2vxs_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLLESGGG LVQPGGSLRL ScAASGFTFS SYAMSWVRQA PGKGLEWVSA DATA SEQUENCE IGSGGSTYYA DSVKGRFTIS RDNSKNTLYL QLRAEDTAVY YcARDLIHGT DATA SEQUENCE RNWGQGTLVT VSSASTKGPS VFPLAPSXXX XXGGTAALGc LVKDYFPQPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPKSC 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.636 176.600 0.060 0.000 1.382 1 E CA 0.000 56.421 56.400 0.036 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 V N 4.052 123.998 119.914 0.054 0.000 2.540 2 V HA 0.066 4.186 4.120 -0.000 0.000 0.297 2 V C 0.277 176.421 176.094 0.083 0.000 1.024 2 V CA 0.842 63.197 62.300 0.090 0.000 1.105 2 V CB 1.076 32.851 31.823 -0.079 0.000 0.938 2 V HN 0.582 nan 8.190 nan 0.000 0.482 3 Q N 4.754 124.637 119.800 0.138 0.000 2.323 3 Q HA 0.670 5.010 4.340 -0.000 0.000 0.271 3 Q C -1.773 174.289 176.000 0.102 0.000 1.048 3 Q CA -0.705 55.150 55.803 0.087 0.000 0.792 3 Q CB 1.959 30.727 28.738 0.049 0.000 1.280 3 Q HN 0.704 nan 8.270 nan 0.000 0.441 4 L N 4.598 125.865 121.223 0.073 0.000 2.406 4 L HA 0.525 4.865 4.340 -0.000 0.000 0.272 4 L C -1.076 175.822 176.870 0.045 0.000 0.980 4 L CA -0.528 54.346 54.840 0.055 0.000 0.831 4 L CB 1.847 43.933 42.059 0.044 0.000 1.253 4 L HN 0.499 nan 8.230 nan 0.000 0.406 5 L N 3.406 124.641 121.223 0.020 0.000 2.324 5 L HA 0.388 4.728 4.340 -0.000 0.000 0.274 5 L C -0.317 176.582 176.870 0.047 0.000 1.012 5 L CA -0.527 54.331 54.840 0.030 0.000 0.859 5 L CB 1.614 43.677 42.059 0.007 0.000 1.224 5 L HN 0.553 nan 8.230 nan 0.000 0.429 6 E N 1.653 121.907 120.200 0.091 0.000 2.383 6 E HA 0.446 4.796 4.350 -0.000 0.000 0.264 6 E C -0.671 175.989 176.600 0.101 0.000 1.050 6 E CA 0.133 56.626 56.400 0.155 0.000 0.896 6 E CB 1.186 31.023 29.700 0.228 0.000 0.982 6 E HN 0.338 nan 8.360 nan 0.000 0.424 7 S N 0.018 115.783 115.700 0.107 0.000 2.579 7 S HA 0.688 5.158 4.470 -0.000 0.000 0.272 7 S C 0.413 175.022 174.600 0.017 0.000 1.141 7 S CA -0.295 57.932 58.200 0.045 0.000 0.843 7 S CB 1.908 65.129 63.200 0.035 0.000 1.122 7 S HN 0.772 nan 8.310 nan 0.000 0.468 8 G N 0.482 109.268 108.800 -0.024 0.000 2.218 8 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 8 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 8 G C 0.464 175.305 174.900 -0.099 0.000 0.994 8 G CA -0.158 44.903 45.100 -0.064 0.000 0.637 8 G HN 1.181 nan 8.290 nan 0.000 0.505 9 G N 0.122 108.871 108.800 -0.085 0.000 2.491 9 G HA2 0.665 4.625 3.960 -0.000 0.000 0.238 9 G HA3 0.665 4.625 3.960 -0.000 0.000 0.238 9 G C 0.638 175.482 174.900 -0.092 0.000 1.277 9 G CA 1.185 46.230 45.100 -0.092 0.000 0.851 9 G HN 1.688 nan 8.290 nan 0.000 0.573 10 G N -0.240 108.504 108.800 -0.094 0.000 2.335 10 G HA2 0.465 4.425 3.960 -0.000 0.000 0.291 10 G HA3 0.465 4.425 3.960 -0.000 0.000 0.291 10 G C -1.659 173.190 174.900 -0.085 0.000 1.261 10 G CA -0.683 44.359 45.100 -0.098 0.000 0.871 10 G HN 1.086 nan 8.290 nan 0.000 0.491 11 L N 0.632 121.810 121.223 -0.075 0.000 2.292 11 L HA 0.780 5.120 4.340 -0.000 0.000 0.284 11 L C -0.308 176.555 176.870 -0.012 0.000 1.065 11 L CA -0.515 54.302 54.840 -0.038 0.000 0.806 11 L CB 1.379 43.430 42.059 -0.013 0.000 1.175 11 L HN 0.495 nan 8.230 nan 0.000 0.431 12 V N 4.041 123.961 119.914 0.009 0.000 2.709 12 V HA 0.385 4.505 4.120 -0.000 0.000 0.308 12 V C -0.398 175.719 176.094 0.039 0.000 1.062 12 V CA -0.872 61.432 62.300 0.007 0.000 0.901 12 V CB 1.596 33.405 31.823 -0.023 0.000 1.003 12 V HN 0.789 nan 8.190 nan 0.000 0.425 13 Q N 5.559 125.380 119.800 0.034 0.000 2.337 13 Q HA 0.279 4.619 4.340 -0.000 0.000 0.270 13 Q C -2.487 173.535 176.000 0.037 0.000 1.002 13 Q CA -0.801 55.027 55.803 0.042 0.000 0.888 13 Q CB 0.939 29.695 28.738 0.030 0.000 1.222 13 Q HN 0.475 nan 8.270 nan 0.000 0.400 14 P HA 0.051 nan 4.420 nan 0.000 0.266 14 P C 0.256 177.574 177.300 0.029 0.000 1.193 14 P CA 1.202 64.327 63.100 0.042 0.000 0.770 14 P CB 0.522 32.248 31.700 0.043 0.000 0.836 15 G N 0.724 109.541 108.800 0.029 0.000 2.234 15 G HA2 -0.174 3.785 3.960 -0.000 0.000 0.260 15 G HA3 -0.174 3.785 3.960 -0.000 0.000 0.260 15 G C 0.628 175.534 174.900 0.011 0.000 0.987 15 G CA 0.025 45.137 45.100 0.020 0.000 0.625 15 G HN 0.911 nan 8.290 nan 0.000 0.532 16 G N -0.503 108.302 108.800 0.008 0.000 2.557 16 G HA2 0.613 4.573 3.960 -0.000 0.000 0.292 16 G HA3 0.613 4.573 3.960 -0.000 0.000 0.292 16 G C -0.051 174.832 174.900 -0.027 0.000 1.237 16 G CA 0.662 45.757 45.100 -0.010 0.000 0.978 16 G HN 0.824 nan 8.290 nan 0.000 0.498 17 S N -1.275 114.395 115.700 -0.051 0.000 2.568 17 S HA 0.724 5.193 4.470 -0.000 0.000 0.302 17 S C -1.205 173.323 174.600 -0.120 0.000 1.082 17 S CA -0.392 57.756 58.200 -0.086 0.000 1.009 17 S CB 1.709 64.863 63.200 -0.076 0.000 1.069 17 S HN 0.548 nan 8.310 nan 0.000 0.500 18 L N 2.271 123.383 121.223 -0.184 0.000 2.549 18 L HA 0.595 4.935 4.340 -0.000 0.000 0.259 18 L C -1.212 175.493 176.870 -0.273 0.000 0.934 18 L CA -0.423 54.289 54.840 -0.214 0.000 0.865 18 L CB 2.022 43.937 42.059 -0.239 0.000 1.352 18 L HN 0.704 nan 8.230 nan 0.000 0.410 19 R N 4.329 124.700 120.500 -0.215 0.000 2.310 19 R HA 0.765 5.105 4.340 -0.000 0.000 0.324 19 R C -1.723 174.468 176.300 -0.183 0.000 0.955 19 R CA -0.310 55.671 56.100 -0.197 0.000 0.830 19 R CB 0.704 30.930 30.300 -0.123 0.000 1.154 19 R HN 0.708 nan 8.270 nan 0.000 0.458 20 L N 3.323 124.373 121.223 -0.288 0.000 2.357 20 L HA 0.556 4.896 4.340 -0.000 0.000 0.273 20 L C -0.087 176.796 176.870 0.022 0.000 1.080 20 L CA -0.680 54.006 54.840 -0.257 0.000 0.803 20 L CB 1.789 43.458 42.059 -0.649 0.000 1.174 20 L HN 0.898 nan 8.230 nan 0.000 0.443 21 S N 1.121 116.925 115.700 0.172 0.000 2.549 21 S HA 0.579 5.049 4.470 -0.000 0.000 0.280 21 S C -1.083 173.660 174.600 0.238 0.000 1.109 21 S CA -0.836 57.505 58.200 0.235 0.000 0.905 21 S CB 1.898 65.201 63.200 0.172 0.000 1.081 21 S HN 0.731 nan 8.310 nan 0.000 0.477 22 c N 2.804 121.473 118.600 0.116 0.000 2.431 22 c HA 0.871 5.441 4.570 -0.000 0.000 0.321 22 c C 0.144 174.160 174.090 -0.124 0.000 1.202 22 c CA 0.042 56.381 56.329 0.016 0.000 1.398 22 c CB -0.033 42.410 42.510 -0.112 0.000 2.047 22 c HN 1.286 nan 8.230 nan 0.000 0.465 23 A N 4.533 127.287 122.820 -0.109 0.000 2.276 23 A HA 0.840 5.160 4.320 -0.000 0.000 0.316 23 A C 0.017 177.495 177.584 -0.175 0.000 1.229 23 A CA 0.022 51.950 52.037 -0.182 0.000 0.851 23 A CB 0.711 19.633 19.000 -0.130 0.000 1.165 23 A HN 1.860 nan 8.150 nan 0.000 0.513 24 A N 2.309 124.942 122.820 -0.311 0.000 2.330 24 A HA 0.847 5.167 4.320 -0.000 0.000 0.327 24 A C 0.119 177.524 177.584 -0.298 0.000 1.155 24 A CA 0.081 51.984 52.037 -0.223 0.000 0.803 24 A CB 0.906 19.779 19.000 -0.211 0.000 1.208 24 A HN 2.011 nan 8.150 nan 0.000 0.477 25 S N 0.318 115.927 115.700 -0.153 0.000 2.579 25 S HA 0.790 5.260 4.470 -0.000 0.000 0.272 25 S C 0.333 174.924 174.600 -0.016 0.000 1.141 25 S CA 0.086 58.188 58.200 -0.164 0.000 0.843 25 S CB 1.346 64.488 63.200 -0.096 0.000 1.122 25 S HN 2.597 nan 8.310 nan 0.000 0.468 26 G N 0.114 108.902 108.800 -0.021 0.000 2.179 26 G HA2 0.032 3.992 3.960 -0.000 0.000 0.220 26 G HA3 0.032 3.992 3.960 -0.000 0.000 0.220 26 G C -0.246 174.793 174.900 0.232 0.000 0.990 26 G CA 0.292 45.464 45.100 0.120 0.000 0.646 26 G HN 2.034 nan 8.290 nan 0.000 0.517 27 F N -1.739 118.210 119.950 -0.002 0.000 2.807 27 F HA 0.655 5.182 4.527 -0.000 0.000 0.316 27 F C -0.052 175.814 175.800 0.110 0.000 1.162 27 F CA -0.758 57.254 58.000 0.020 0.000 0.910 27 F CB 0.467 39.397 39.000 -0.118 0.000 1.314 27 F HN 0.434 nan 8.300 nan 0.000 0.454 28 T N 0.209 114.932 114.554 0.282 0.000 2.987 28 T HA 0.163 4.513 4.350 -0.000 0.000 0.288 28 T C 0.653 175.533 174.700 0.299 0.000 0.981 28 T CA -0.261 61.958 62.100 0.199 0.000 1.031 28 T CB -0.518 68.477 68.868 0.211 0.000 0.976 28 T HN 0.645 nan 8.240 nan 0.000 0.612 29 F N 3.903 123.761 119.950 -0.152 0.000 2.115 29 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 29 F C 2.364 178.248 175.800 0.139 0.000 1.092 29 F CA 2.161 60.107 58.000 -0.090 0.000 1.245 29 F CB -0.543 38.302 39.000 -0.258 0.000 0.995 29 F HN 0.640 nan 8.300 nan 0.000 0.481 30 S N -1.205 114.525 115.700 0.050 0.000 2.555 30 S HA -0.075 4.395 4.470 -0.000 0.000 0.230 30 S C 1.513 176.071 174.600 -0.070 0.000 0.978 30 S CA 0.570 58.727 58.200 -0.072 0.000 0.934 30 S CB -0.955 62.263 63.200 0.030 0.000 0.766 30 S HN 0.463 nan 8.310 nan 0.000 0.533 31 S N -0.534 115.163 115.700 -0.005 0.000 2.574 31 S HA 0.412 4.882 4.470 -0.000 0.000 0.242 31 S C -0.545 173.852 174.600 -0.339 0.000 0.982 31 S CA -0.815 57.307 58.200 -0.129 0.000 0.977 31 S CB -0.498 62.620 63.200 -0.138 0.000 0.814 31 S HN 0.455 nan 8.310 nan 0.000 0.464 32 Y N 1.226 121.495 120.300 -0.052 0.000 2.425 32 Y HA 0.681 5.231 4.550 -0.000 0.000 0.344 32 Y C 0.345 176.166 175.900 -0.132 0.000 0.969 32 Y CA -1.073 56.989 58.100 -0.063 0.000 1.052 32 Y CB 1.658 40.117 38.460 -0.002 0.000 1.215 32 Y HN 0.274 nan 8.280 nan 0.000 0.451 33 A N 4.789 127.632 122.820 0.038 0.000 2.425 33 A HA 0.666 4.986 4.320 -0.000 0.000 0.249 33 A C -0.358 177.225 177.584 -0.002 0.000 1.084 33 A CA -0.251 51.794 52.037 0.015 0.000 0.781 33 A CB 0.196 19.219 19.000 0.039 0.000 1.019 33 A HN 0.661 nan 8.150 nan 0.000 0.490 34 M N 0.727 120.313 119.600 -0.022 0.000 2.716 34 M HA 0.615 5.095 4.480 -0.000 0.000 0.307 34 M C -0.246 176.022 176.300 -0.053 0.000 1.223 34 M CA -0.383 54.871 55.300 -0.076 0.000 0.871 34 M CB 1.586 34.129 32.600 -0.094 0.000 1.739 34 M HN 0.609 nan 8.290 nan 0.000 0.475 35 S N -0.375 115.230 115.700 -0.157 0.000 2.564 35 S HA 0.688 5.158 4.470 -0.000 0.000 0.274 35 S C -2.086 172.375 174.600 -0.233 0.000 1.124 35 S CA -0.654 57.515 58.200 -0.051 0.000 0.869 35 S CB 1.491 64.712 63.200 0.035 0.000 1.105 35 S HN 0.575 nan 8.310 nan 0.000 0.472 36 W N 1.595 122.932 121.300 0.062 0.000 2.520 36 W HA 0.720 5.380 4.660 -0.000 0.000 0.323 36 W C -0.728 175.839 176.519 0.080 0.000 1.062 36 W CA -0.490 56.917 57.345 0.104 0.000 1.215 36 W CB 1.249 30.802 29.460 0.154 0.000 1.340 36 W HN 0.319 nan 8.180 nan 0.000 0.516 37 V N 3.427 123.590 119.914 0.414 0.000 2.962 37 V HA 0.661 4.781 4.120 -0.000 0.000 0.313 37 V C -0.295 176.021 176.094 0.371 0.000 1.099 37 V CA -1.386 61.131 62.300 0.361 0.000 0.971 37 V CB 2.073 34.131 31.823 0.392 0.000 1.028 37 V HN 0.620 nan 8.190 nan 0.000 0.430 38 R N 2.305 122.915 120.500 0.184 0.000 2.867 38 R HA 0.836 5.176 4.340 -0.000 0.000 0.268 38 R C -1.274 175.055 176.300 0.048 0.000 1.014 38 R CA -0.940 55.109 56.100 -0.084 0.000 0.946 38 R CB 2.369 32.266 30.300 -0.673 0.000 1.208 38 R HN 0.634 nan 8.270 nan 0.000 0.477 39 Q N 1.419 121.221 119.800 0.003 0.000 2.309 39 Q HA 0.447 4.787 4.340 -0.000 0.000 0.254 39 Q C -1.375 174.639 176.000 0.023 0.000 0.938 39 Q CA -0.583 55.262 55.803 0.070 0.000 0.789 39 Q CB 2.280 31.128 28.738 0.184 0.000 1.313 39 Q HN 0.866 nan 8.270 nan 0.000 0.438 40 A N 4.818 127.653 122.820 0.026 0.000 2.483 40 A HA 0.406 4.726 4.320 -0.000 0.000 0.238 40 A C -2.275 175.341 177.584 0.053 0.000 1.070 40 A CA -0.814 51.247 52.037 0.041 0.000 0.770 40 A CB -0.236 18.793 19.000 0.048 0.000 1.008 40 A HN 0.531 nan 8.150 nan 0.000 0.497 41 P HA 0.225 nan 4.420 nan 0.000 0.263 41 P C 0.984 178.321 177.300 0.061 0.000 1.195 41 P CA 1.864 65.003 63.100 0.065 0.000 0.762 41 P CB 0.501 32.250 31.700 0.081 0.000 0.799 42 G N 1.791 110.623 108.800 0.055 0.000 2.168 42 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.263 42 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.263 42 G C 0.093 175.017 174.900 0.040 0.000 0.977 42 G CA 0.267 45.395 45.100 0.047 0.000 0.659 42 G HN 0.551 nan 8.290 nan 0.000 0.533 43 K N -0.726 119.699 120.400 0.042 0.000 2.409 43 K HA 0.647 4.967 4.320 -0.000 0.000 0.252 43 K C 0.844 177.467 176.600 0.039 0.000 1.036 43 K CA -0.496 55.815 56.287 0.040 0.000 0.871 43 K CB 1.396 33.922 32.500 0.044 0.000 1.374 43 K HN 0.292 nan 8.250 nan 0.000 0.459 44 G N 0.516 109.339 108.800 0.039 0.000 2.634 44 G HA2 0.298 4.258 3.960 -0.000 0.000 0.255 44 G HA3 0.298 4.258 3.960 -0.000 0.000 0.255 44 G C -0.267 174.669 174.900 0.059 0.000 1.205 44 G CA -0.659 44.465 45.100 0.039 0.000 0.884 44 G HN 0.356 nan 8.290 nan 0.000 0.549 45 L N -0.030 121.232 121.223 0.064 0.000 2.416 45 L HA 0.335 4.675 4.340 -0.000 0.000 0.272 45 L C 0.572 177.533 176.870 0.151 0.000 1.161 45 L CA 0.059 54.970 54.840 0.119 0.000 0.845 45 L CB 0.793 42.927 42.059 0.125 0.000 1.119 45 L HN 0.558 nan 8.230 nan 0.000 0.464 46 E N 2.658 122.965 120.200 0.178 0.000 2.244 46 E HA 0.114 4.464 4.350 -0.000 0.000 0.260 46 E C -1.305 175.453 176.600 0.263 0.000 0.884 46 E CA -0.844 55.671 56.400 0.193 0.000 0.777 46 E CB 1.089 30.865 29.700 0.126 0.000 1.197 46 E HN 0.490 nan 8.360 nan 0.000 0.416 47 W N 5.334 126.704 121.300 0.118 0.000 2.231 47 W HA 0.054 4.714 4.660 -0.000 0.000 0.341 47 W C -0.288 176.328 176.519 0.161 0.000 1.298 47 W CA 0.311 57.731 57.345 0.125 0.000 1.266 47 W CB 0.805 30.309 29.460 0.073 0.000 1.172 47 W HN 0.409 nan 8.180 nan 0.000 0.568 48 V N 3.035 122.586 119.914 -0.604 0.000 3.054 48 V HA 0.231 4.351 4.120 -0.000 0.000 0.227 48 V C 0.240 175.805 176.094 -0.881 0.000 1.252 48 V CA 0.714 62.743 62.300 -0.452 0.000 1.279 48 V CB 0.229 32.105 31.823 0.088 0.000 1.118 48 V HN 0.544 nan 8.190 nan 0.000 0.504 49 S N -1.496 113.706 115.700 -0.829 0.000 2.565 49 S HA 0.830 5.300 4.470 -0.000 0.000 0.269 49 S C -1.543 173.071 174.600 0.022 0.000 1.153 49 S CA 0.217 58.154 58.200 -0.437 0.000 0.835 49 S CB 1.872 65.085 63.200 0.020 0.000 1.122 49 S HN 0.799 nan 8.310 nan 0.000 0.462 50 A N 2.013 124.975 122.820 0.236 0.000 2.587 50 A HA 0.926 5.246 4.320 -0.000 0.000 0.293 50 A C -0.966 176.832 177.584 0.356 0.000 1.087 50 A CA -0.521 51.752 52.037 0.393 0.000 0.692 50 A CB 1.088 20.418 19.000 0.549 0.000 1.291 50 A HN 1.016 nan 8.150 nan 0.000 0.407 51 I N -0.752 119.990 120.570 0.286 0.000 3.848 51 I HA 0.634 4.804 4.170 -0.000 0.000 0.280 51 I C 1.298 177.528 176.117 0.188 0.000 1.127 51 I CA -0.001 61.429 61.300 0.216 0.000 1.295 51 I CB 0.959 39.042 38.000 0.139 0.000 1.270 51 I HN 0.751 nan 8.210 nan 0.000 0.418 52 G N 0.060 108.845 108.800 -0.024 0.000 2.417 52 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.212 52 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.212 52 G C 1.482 176.337 174.900 -0.075 0.000 1.187 52 G CA 1.006 46.053 45.100 -0.088 0.000 0.804 52 G HN 0.653 nan 8.290 nan 0.000 0.534 53 S N -0.342 115.340 115.700 -0.030 0.000 2.383 53 S HA 0.283 4.753 4.470 -0.000 0.000 0.227 53 S C 2.012 176.620 174.600 0.014 0.000 1.026 53 S CA 1.475 59.671 58.200 -0.007 0.000 0.981 53 S CB -0.272 62.928 63.200 0.000 0.000 0.818 53 S HN 1.610 nan 8.310 nan 0.000 0.472 54 G N 0.076 108.889 108.800 0.022 0.000 2.184 54 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.206 54 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.206 54 G C 0.832 175.753 174.900 0.035 0.000 0.995 54 G CA 0.082 45.209 45.100 0.045 0.000 0.651 54 G HN 1.034 nan 8.290 nan 0.000 0.511 55 G N -0.242 108.570 108.800 0.019 0.000 2.679 55 G HA2 0.394 4.354 3.960 -0.000 0.000 0.212 55 G HA3 0.394 4.354 3.960 -0.000 0.000 0.212 55 G C 0.490 175.376 174.900 -0.024 0.000 1.137 55 G CA 1.429 46.532 45.100 0.005 0.000 0.787 55 G HN 0.995 nan 8.290 nan 0.000 0.534 56 S N -1.099 114.581 115.700 -0.034 0.000 2.571 56 S HA 0.638 5.108 4.470 -0.000 0.000 0.284 56 S C -0.874 173.589 174.600 -0.228 0.000 1.128 56 S CA -0.444 57.671 58.200 -0.142 0.000 0.970 56 S CB 2.365 65.527 63.200 -0.063 0.000 1.039 56 S HN 0.005 nan 8.310 nan 0.000 0.485 57 T N 2.753 116.982 114.554 -0.542 0.000 2.921 57 T HA 0.654 5.004 4.350 -0.000 0.000 0.297 57 T C -1.895 172.332 174.700 -0.787 0.000 1.013 57 T CA -0.344 61.496 62.100 -0.432 0.000 0.990 57 T CB 0.524 69.325 68.868 -0.113 0.000 1.023 57 T HN 0.479 nan 8.240 nan 0.000 0.447 58 Y N 2.161 122.337 120.300 -0.206 0.000 2.477 58 Y HA 0.702 5.252 4.550 -0.000 0.000 0.347 58 Y C -0.944 174.708 175.900 -0.413 0.000 0.981 58 Y CA -1.123 56.964 58.100 -0.021 0.000 1.033 58 Y CB 1.621 40.319 38.460 0.396 0.000 1.245 58 Y HN 0.551 nan 8.280 nan 0.000 0.455 59 Y N 0.382 120.874 120.300 0.320 0.000 2.492 59 Y HA 0.687 5.237 4.550 -0.000 0.000 0.346 59 Y C 0.099 176.029 175.900 0.050 0.000 0.997 59 Y CA -1.618 56.494 58.100 0.020 0.000 1.025 59 Y CB 1.733 40.201 38.460 0.013 0.000 1.263 59 Y HN 0.778 nan 8.280 nan 0.000 0.454 60 A N 1.399 124.162 122.820 -0.095 0.000 2.483 60 A HA 0.071 4.391 4.320 -0.000 0.000 0.238 60 A C 0.758 178.416 177.584 0.123 0.000 1.070 60 A CA -0.014 52.104 52.037 0.135 0.000 0.770 60 A CB 0.119 19.131 19.000 0.021 0.000 1.008 60 A HN 0.927 nan 8.150 nan 0.000 0.497 61 D N 0.922 121.409 120.400 0.146 0.000 2.158 61 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 61 D C 2.268 178.569 176.300 0.001 0.000 0.995 61 D CA 2.279 56.325 54.000 0.078 0.000 0.846 61 D CB -0.143 40.706 40.800 0.082 0.000 0.941 61 D HN 0.680 nan 8.370 nan 0.000 0.456 62 S N -0.539 115.151 115.700 -0.017 0.000 2.547 62 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 62 S C 1.718 176.193 174.600 -0.210 0.000 0.980 62 S CA 1.002 59.155 58.200 -0.078 0.000 0.941 62 S CB -0.137 63.034 63.200 -0.047 0.000 0.763 62 S HN 0.261 nan 8.310 nan 0.000 0.532 63 V N -3.246 116.503 119.914 -0.275 0.000 3.451 63 V HA 0.439 4.559 4.120 -0.000 0.000 0.288 63 V C 0.385 176.243 176.094 -0.393 0.000 1.502 63 V CA -0.545 61.409 62.300 -0.577 0.000 1.026 63 V CB -0.588 30.687 31.823 -0.913 0.000 0.840 63 V HN 0.270 nan 8.190 nan 0.000 0.437 64 K N 1.508 121.784 120.400 -0.207 0.000 2.484 64 K HA 0.380 4.700 4.320 -0.000 0.000 0.280 64 K C 1.342 177.816 176.600 -0.210 0.000 1.013 64 K CA 1.350 57.518 56.287 -0.198 0.000 1.029 64 K CB 0.204 32.678 32.500 -0.043 0.000 0.902 64 K HN 0.867 nan 8.250 nan 0.000 0.481 65 G N 3.868 112.506 108.800 -0.269 0.000 2.253 65 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.251 65 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.251 65 G C 0.908 175.728 174.900 -0.134 0.000 0.998 65 G CA 0.465 45.461 45.100 -0.174 0.000 0.621 65 G HN 0.719 nan 8.290 nan 0.000 0.524 66 R N -1.364 119.054 120.500 -0.136 0.000 2.225 66 R HA 0.384 4.724 4.340 -0.000 0.000 0.194 66 R C 0.264 176.709 176.300 0.242 0.000 0.949 66 R CA 0.164 56.272 56.100 0.012 0.000 1.088 66 R CB 0.336 30.627 30.300 -0.014 0.000 1.106 66 R HN 0.244 nan 8.270 nan 0.000 0.566 67 F N 1.017 120.857 119.950 -0.182 0.000 2.432 67 F HA 0.412 4.939 4.527 -0.000 0.000 0.329 67 F C 0.239 175.940 175.800 -0.164 0.000 1.076 67 F CA -1.067 56.853 58.000 -0.133 0.000 1.018 67 F CB 1.795 40.770 39.000 -0.042 0.000 1.201 67 F HN -0.277 nan 8.300 nan 0.000 0.489 68 T N 3.777 118.426 114.554 0.160 0.000 2.881 68 T HA 0.445 4.795 4.350 -0.000 0.000 0.291 68 T C -0.508 174.359 174.700 0.279 0.000 0.990 68 T CA -0.393 61.840 62.100 0.221 0.000 0.976 68 T CB 1.555 70.480 68.868 0.094 0.000 0.970 68 T HN 0.485 nan 8.240 nan 0.000 0.438 69 I N 3.788 124.620 120.570 0.437 0.000 2.396 69 I HA 0.611 4.781 4.170 -0.000 0.000 0.292 69 I C 0.228 176.522 176.117 0.294 0.000 0.999 69 I CA 0.234 61.737 61.300 0.340 0.000 1.310 69 I CB 0.596 38.781 38.000 0.310 0.000 1.404 69 I HN 0.852 nan 8.210 nan 0.000 0.496 70 S N 7.148 123.048 115.700 0.334 0.000 2.776 70 S HA 0.781 5.251 4.470 -0.000 0.000 0.292 70 S C -0.962 173.870 174.600 0.386 0.000 1.187 70 S CA -1.028 57.357 58.200 0.309 0.000 0.834 70 S CB 2.088 65.439 63.200 0.251 0.000 1.199 70 S HN 0.841 nan 8.310 nan 0.000 0.514 71 R N -0.276 120.438 120.500 0.358 0.000 2.663 71 R HA 0.620 4.960 4.340 -0.000 0.000 0.267 71 R C -2.370 174.143 176.300 0.356 0.000 1.038 71 R CA -0.692 55.617 56.100 0.348 0.000 0.886 71 R CB 1.366 31.824 30.300 0.263 0.000 1.249 71 R HN 0.583 nan 8.270 nan 0.000 0.463 72 D N 1.370 121.978 120.400 0.347 0.000 2.438 72 D HA 0.205 4.845 4.640 -0.000 0.000 0.257 72 D C -0.302 176.152 176.300 0.257 0.000 1.148 72 D CA -0.459 53.713 54.000 0.287 0.000 0.902 72 D CB 1.103 42.100 40.800 0.328 0.000 1.062 72 D HN 0.503 nan 8.370 nan 0.000 0.518 73 N N 0.580 119.448 118.700 0.280 0.000 2.289 73 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 73 N C 1.748 177.378 175.510 0.199 0.000 1.016 73 N CA 0.886 54.139 53.050 0.339 0.000 0.872 73 N CB 0.090 38.704 38.487 0.210 0.000 0.973 73 N HN 0.434 nan 8.380 nan 0.000 0.433 74 S N -0.451 115.319 115.700 0.117 0.000 2.522 74 S HA 0.102 4.571 4.470 -0.000 0.000 0.227 74 S C 1.300 175.907 174.600 0.011 0.000 0.986 74 S CA 0.509 58.744 58.200 0.058 0.000 0.929 74 S CB 0.137 63.367 63.200 0.051 0.000 0.769 74 S HN 0.156 nan 8.310 nan 0.000 0.529 75 K N 1.005 121.401 120.400 -0.005 0.000 2.374 75 K HA 0.260 4.580 4.320 -0.000 0.000 0.202 75 K C -0.300 176.157 176.600 -0.239 0.000 1.040 75 K CA -0.183 56.059 56.287 -0.074 0.000 1.085 75 K CB -0.072 32.421 32.500 -0.012 0.000 0.873 75 K HN 0.420 nan 8.250 nan 0.000 0.539 76 N N 1.951 120.430 118.700 -0.369 0.000 2.727 76 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 76 N C -1.114 173.691 175.510 -1.175 0.000 1.048 76 N CA 0.623 53.054 53.050 -1.032 0.000 0.714 76 N CB -0.648 37.420 38.487 -0.699 0.000 0.959 76 N HN 0.101 nan 8.380 nan 0.000 0.544 77 T N 0.930 115.017 114.554 -0.778 0.000 2.881 77 T HA 0.514 4.864 4.350 -0.000 0.000 0.290 77 T C -0.438 174.058 174.700 -0.339 0.000 1.000 77 T CA -0.562 61.208 62.100 -0.550 0.000 0.978 77 T CB 2.428 71.000 68.868 -0.493 0.000 0.997 77 T HN 0.195 nan 8.240 nan 0.000 0.443 78 L N 3.807 124.895 121.223 -0.226 0.000 2.325 78 L HA 0.711 5.051 4.340 -0.000 0.000 0.278 78 L C -1.686 175.161 176.870 -0.038 0.000 1.023 78 L CA -0.461 54.386 54.840 0.012 0.000 0.811 78 L CB 0.646 42.758 42.059 0.089 0.000 1.249 78 L HN 0.631 nan 8.230 nan 0.000 0.431 79 Y N 4.470 125.023 120.300 0.423 0.000 2.524 79 Y HA 0.688 5.238 4.550 -0.000 0.000 0.344 79 Y C -0.849 175.217 175.900 0.277 0.000 1.012 79 Y CA -0.943 57.358 58.100 0.336 0.000 1.068 79 Y CB 1.889 40.435 38.460 0.143 0.000 1.249 79 Y HN 0.464 nan 8.280 nan 0.000 0.468 80 L N 2.750 123.967 121.223 -0.011 0.000 2.415 80 L HA 0.459 4.799 4.340 -0.000 0.000 0.268 80 L C -0.933 175.705 176.870 -0.385 0.000 0.984 80 L CA -0.632 53.956 54.840 -0.419 0.000 0.853 80 L CB 1.328 42.593 42.059 -1.323 0.000 1.215 80 L HN 0.660 nan 8.230 nan 0.000 0.419 81 Q N 3.984 123.647 119.800 -0.228 0.000 2.235 81 Q HA 0.850 5.190 4.340 -0.000 0.000 0.250 81 Q C -1.727 174.059 176.000 -0.356 0.000 0.909 81 Q CA 0.059 55.719 55.803 -0.238 0.000 0.910 81 Q CB 1.245 29.912 28.738 -0.119 0.000 1.223 81 Q HN 0.698 nan 8.270 nan 0.000 0.432 82 L N 3.018 124.292 121.223 0.084 0.000 2.700 82 L HA 0.516 4.856 4.340 -0.000 0.000 0.255 82 L C -1.137 175.786 176.870 0.089 0.000 0.933 82 L CA -0.826 54.084 54.840 0.116 0.000 0.920 82 L CB 1.905 44.005 42.059 0.067 0.000 1.472 82 L HN 0.760 nan 8.230 nan 0.000 0.426 83 R N 1.587 122.149 120.500 0.104 0.000 2.854 83 R HA 0.760 5.100 4.340 -0.000 0.000 0.271 83 R C 0.500 176.855 176.300 0.091 0.000 0.994 83 R CA -0.247 55.901 56.100 0.079 0.000 0.945 83 R CB 1.740 32.074 30.300 0.056 0.000 1.194 83 R HN 0.628 nan 8.270 nan 0.000 0.476 84 A N 1.536 124.402 122.820 0.078 0.000 1.954 84 A HA -0.301 4.019 4.320 -0.000 0.000 0.222 84 A C 1.630 179.269 177.584 0.093 0.000 1.199 84 A CA 2.267 54.356 52.037 0.086 0.000 0.657 84 A CB -0.653 18.390 19.000 0.071 0.000 0.823 84 A HN 0.870 nan 8.150 nan 0.000 0.463 85 E N 0.296 120.545 120.200 0.080 0.000 2.267 85 E HA -0.140 4.210 4.350 -0.000 0.000 0.197 85 E C 1.076 177.741 176.600 0.108 0.000 0.998 85 E CA 1.240 57.687 56.400 0.078 0.000 0.830 85 E CB -0.200 29.532 29.700 0.055 0.000 0.751 85 E HN 0.627 nan 8.360 nan 0.000 0.491 86 D N -0.260 120.230 120.400 0.150 0.000 2.349 86 D HA -0.014 4.626 4.640 -0.000 0.000 0.215 86 D C -0.099 176.366 176.300 0.276 0.000 1.016 86 D CA 0.368 54.518 54.000 0.250 0.000 0.870 86 D CB -0.023 40.977 40.800 0.333 0.000 0.917 86 D HN 0.025 nan 8.370 nan 0.000 0.524 87 T N 1.603 116.269 114.554 0.186 0.000 2.793 87 T HA 0.394 4.744 4.350 -0.000 0.000 0.289 87 T C 0.204 174.984 174.700 0.134 0.000 0.956 87 T CA 0.100 62.300 62.100 0.166 0.000 1.177 87 T CB 0.565 69.511 68.868 0.129 0.000 0.897 87 T HN 0.129 nan 8.240 nan 0.000 0.533 88 A N 3.341 126.247 122.820 0.144 0.000 2.566 88 A HA 0.614 4.934 4.320 -0.000 0.000 0.290 88 A C -0.793 176.799 177.584 0.013 0.000 1.071 88 A CA -0.809 51.227 52.037 -0.002 0.000 0.658 88 A CB 0.851 19.715 19.000 -0.226 0.000 1.285 88 A HN 0.540 nan 8.150 nan 0.000 0.427 89 V N 1.060 120.936 119.914 -0.064 0.000 2.555 89 V HA 0.292 4.412 4.120 -0.000 0.000 0.286 89 V C -0.931 175.021 176.094 -0.236 0.000 1.044 89 V CA 0.441 62.668 62.300 -0.122 0.000 1.026 89 V CB 0.342 32.038 31.823 -0.212 0.000 0.981 89 V HN 0.641 nan 8.190 nan 0.000 0.480 90 Y N 4.385 124.608 120.300 -0.128 0.000 2.331 90 Y HA 0.533 5.083 4.550 -0.000 0.000 0.338 90 Y C -0.240 175.719 175.900 0.099 0.000 0.976 90 Y CA -0.509 57.629 58.100 0.064 0.000 1.137 90 Y CB 1.100 39.605 38.460 0.076 0.000 1.172 90 Y HN 0.521 nan 8.280 nan 0.000 0.478 91 Y N 1.561 122.145 120.300 0.473 0.000 2.361 91 Y HA 0.430 4.980 4.550 -0.000 0.000 0.332 91 Y C 0.233 176.300 175.900 0.278 0.000 1.101 91 Y CA -0.823 57.520 58.100 0.405 0.000 1.137 91 Y CB 1.229 39.994 38.460 0.509 0.000 1.207 91 Y HN 0.585 nan 8.280 nan 0.000 0.463 92 c N 2.972 121.674 118.600 0.169 0.000 2.401 92 c HA 0.920 5.490 4.570 -0.000 0.000 0.365 92 c C -0.122 173.831 174.090 -0.229 0.000 1.250 92 c CA -0.231 55.887 56.329 -0.352 0.000 2.131 92 c CB -1.085 41.205 42.510 -0.368 0.000 2.445 92 c HN 0.876 nan 8.230 nan 0.000 0.550 93 A N 5.410 127.994 122.820 -0.394 0.000 2.549 93 A HA 0.770 5.090 4.320 -0.000 0.000 0.297 93 A C -0.950 176.410 177.584 -0.374 0.000 1.061 93 A CA -0.625 51.126 52.037 -0.477 0.000 0.690 93 A CB 1.038 19.531 19.000 -0.845 0.000 1.287 93 A HN 0.947 nan 8.150 nan 0.000 0.402 94 R N 1.481 121.757 120.500 -0.374 0.000 2.346 94 R HA 0.477 4.817 4.340 -0.000 0.000 0.311 94 R C -1.512 174.623 176.300 -0.276 0.000 0.983 94 R CA -0.494 55.410 56.100 -0.326 0.000 0.880 94 R CB 0.781 30.763 30.300 -0.531 0.000 1.100 94 R HN 0.731 nan 8.270 nan 0.000 0.453 95 D N 5.655 125.967 120.400 -0.147 0.000 2.217 95 D HA 0.125 4.765 4.640 -0.000 0.000 0.243 95 D C 1.238 177.566 176.300 0.047 0.000 1.054 95 D CA -0.391 53.552 54.000 -0.094 0.000 0.838 95 D CB 1.873 42.613 40.800 -0.100 0.000 1.162 95 D HN 0.481 nan 8.370 nan 0.000 0.472 96 L N 1.391 122.630 121.223 0.026 0.000 2.093 96 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 96 L C 1.122 177.988 176.870 -0.007 0.000 1.085 96 L CA 1.179 56.064 54.840 0.075 0.000 0.755 96 L CB -0.450 41.628 42.059 0.032 0.000 0.904 96 L HN 0.472 nan 8.230 nan 0.000 0.435 97 I N -6.717 113.833 120.570 -0.034 0.000 3.102 97 I HA 0.286 4.456 4.170 -0.000 0.000 0.310 97 I C 0.117 176.207 176.117 -0.046 0.000 1.246 97 I CA -1.016 60.263 61.300 -0.034 0.000 0.979 97 I CB 1.479 39.459 38.000 -0.033 0.000 1.267 97 I HN -0.147 nan 8.210 nan 0.000 0.451 98 H N 2.499 121.492 119.070 -0.127 0.000 3.231 98 H HA 0.083 4.639 4.556 -0.000 0.000 0.280 98 H C 0.604 175.799 175.328 -0.222 0.000 0.901 98 H CA 2.163 58.089 56.048 -0.203 0.000 1.414 98 H CB 0.131 29.734 29.762 -0.265 0.000 1.433 98 H HN 1.151 nan 8.280 nan 0.000 0.549 99 G N 3.748 112.154 108.800 -0.657 0.000 2.638 99 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.269 99 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.269 99 G C -0.207 174.508 174.900 -0.309 0.000 1.141 99 G CA 0.324 45.079 45.100 -0.575 0.000 1.081 99 G HN 1.266 nan 8.290 nan 0.000 0.527 100 T N -3.331 111.122 114.554 -0.168 0.000 3.559 100 T HA 0.622 4.972 4.350 -0.000 0.000 0.391 100 T C 0.089 174.687 174.700 -0.169 0.000 1.522 100 T CA 0.044 62.002 62.100 -0.236 0.000 1.159 100 T CB 1.652 70.275 68.868 -0.408 0.000 1.384 100 T HN 0.870 nan 8.240 nan 0.000 0.475 101 R N 2.191 122.571 120.500 -0.200 0.000 2.369 101 R HA 0.474 4.814 4.340 -0.000 0.000 0.210 101 R C -0.455 175.776 176.300 -0.116 0.000 0.881 101 R CA 0.511 56.535 56.100 -0.126 0.000 1.031 101 R CB 0.323 30.539 30.300 -0.141 0.000 1.184 101 R HN 0.768 nan 8.270 nan 0.000 0.581 102 N N -1.250 117.316 118.700 -0.224 0.000 2.264 102 N HA 0.352 5.092 4.740 -0.000 0.000 0.288 102 N C -1.896 173.495 175.510 -0.199 0.000 1.094 102 N CA -0.542 52.433 53.050 -0.124 0.000 0.817 102 N CB 1.166 39.538 38.487 -0.191 0.000 1.604 102 N HN -0.045 nan 8.380 nan 0.000 0.473 103 W N 0.336 121.584 121.300 -0.087 0.000 2.689 103 W HA 0.721 5.381 4.660 -0.000 0.000 0.340 103 W C 0.838 177.364 176.519 0.013 0.000 1.060 103 W CA -0.596 56.721 57.345 -0.048 0.000 1.218 103 W CB 1.175 30.570 29.460 -0.108 0.000 1.410 103 W HN 0.571 nan 8.180 nan 0.000 0.528 104 G N 0.542 109.524 108.800 0.304 0.000 2.504 104 G HA2 0.201 4.161 3.960 -0.000 0.000 0.257 104 G HA3 0.201 4.161 3.960 -0.000 0.000 0.257 104 G C 0.147 175.259 174.900 0.353 0.000 1.451 104 G CA -0.071 45.178 45.100 0.249 0.000 1.059 104 G HN 0.445 nan 8.290 nan 0.000 0.550 105 Q N -1.144 118.810 119.800 0.256 0.000 2.339 105 Q HA 0.367 4.707 4.340 -0.000 0.000 0.205 105 Q C 1.002 177.107 176.000 0.174 0.000 0.925 105 Q CA 0.999 56.930 55.803 0.215 0.000 0.898 105 Q CB 0.419 29.225 28.738 0.114 0.000 1.013 105 Q HN 1.207 nan 8.270 nan 0.000 0.504 106 G N -0.596 108.246 108.800 0.070 0.000 2.675 106 G HA2 -0.072 3.888 3.960 -0.000 0.000 0.686 106 G HA3 -0.072 3.888 3.960 -0.000 0.000 0.686 106 G C -0.696 174.150 174.900 -0.091 0.000 1.215 106 G CA -0.309 44.632 45.100 -0.264 0.000 0.777 106 G HN 0.074 nan 8.290 nan 0.000 0.638 107 T N 0.473 114.989 114.554 -0.063 0.000 2.971 107 T HA 0.558 4.908 4.350 -0.000 0.000 0.304 107 T C -0.629 174.084 174.700 0.022 0.000 1.038 107 T CA -0.390 61.712 62.100 0.003 0.000 1.007 107 T CB 1.191 70.088 68.868 0.048 0.000 1.055 107 T HN 1.538 nan 8.240 nan 0.000 0.451 108 L N 6.616 127.836 121.223 -0.004 0.000 2.265 108 L HA 0.723 5.063 4.340 -0.000 0.000 0.288 108 L C -0.966 175.918 176.870 0.022 0.000 1.058 108 L CA -0.103 54.747 54.840 0.016 0.000 0.809 108 L CB 0.919 42.964 42.059 -0.023 0.000 1.179 108 L HN 0.440 nan 8.230 nan 0.000 0.429 109 V N 4.343 124.315 119.914 0.096 0.000 2.357 109 V HA 0.478 4.598 4.120 -0.000 0.000 0.284 109 V C -0.075 176.060 176.094 0.069 0.000 1.018 109 V CA -0.469 61.859 62.300 0.046 0.000 0.841 109 V CB 1.547 33.373 31.823 0.004 0.000 0.991 109 V HN 0.855 nan 8.190 nan 0.000 0.437 110 T N 4.392 118.954 114.554 0.014 0.000 2.772 110 T HA 0.512 4.862 4.350 -0.000 0.000 0.288 110 T C -0.280 174.453 174.700 0.055 0.000 0.994 110 T CA -0.447 61.672 62.100 0.032 0.000 0.951 110 T CB 1.476 70.314 68.868 -0.052 0.000 0.933 110 T HN 0.293 nan 8.240 nan 0.000 0.447 111 V N 3.403 123.373 119.914 0.093 0.000 2.311 111 V HA 0.716 4.836 4.120 -0.000 0.000 0.275 111 V C 0.100 176.268 176.094 0.123 0.000 1.022 111 V CA -0.358 61.998 62.300 0.093 0.000 0.830 111 V CB 0.785 32.663 31.823 0.091 0.000 1.012 111 V HN 0.970 nan 8.190 nan 0.000 0.452 112 S N 2.813 118.598 115.700 0.142 0.000 2.565 112 S HA 0.451 4.921 4.470 -0.000 0.000 0.269 112 S C 0.769 175.455 174.600 0.144 0.000 1.153 112 S CA 0.189 58.495 58.200 0.176 0.000 0.835 112 S CB 2.256 65.655 63.200 0.331 0.000 1.122 112 S HN 0.835 nan 8.310 nan 0.000 0.462 113 S N 2.027 117.786 115.700 0.098 0.000 2.503 113 S HA 0.432 4.902 4.470 -0.000 0.000 0.215 113 S C 0.952 175.582 174.600 0.049 0.000 1.003 113 S CA 0.384 58.622 58.200 0.063 0.000 0.910 113 S CB -0.398 62.822 63.200 0.034 0.000 0.790 113 S HN 1.301 nan 8.310 nan 0.000 0.514 114 A N 1.928 124.760 122.820 0.020 0.000 2.561 114 A HA 0.474 4.794 4.320 -0.000 0.000 0.234 114 A C 0.520 178.151 177.584 0.078 0.000 1.055 114 A CA -0.009 51.980 52.037 -0.081 0.000 0.756 114 A CB -0.052 18.694 19.000 -0.424 0.000 0.986 114 A HN 0.397 nan 8.150 nan 0.000 0.505 115 S N 0.498 116.226 115.700 0.046 0.000 2.601 115 S HA 0.417 4.887 4.470 -0.000 0.000 0.271 115 S C 0.572 175.330 174.600 0.263 0.000 1.305 115 S CA -0.373 57.906 58.200 0.131 0.000 1.022 115 S CB 0.246 63.488 63.200 0.069 0.000 0.940 115 S HN 0.804 nan 8.310 nan 0.000 0.525 116 T N 3.767 118.472 114.554 0.253 0.000 2.902 116 T HA 0.178 4.528 4.350 -0.000 0.000 0.301 116 T C -0.147 174.709 174.700 0.260 0.000 1.012 116 T CA 0.284 62.556 62.100 0.288 0.000 1.151 116 T CB 0.146 69.117 68.868 0.172 0.000 0.946 116 T HN 0.477 nan 8.240 nan 0.000 0.542 117 K N 1.982 122.585 120.400 0.337 0.000 2.507 117 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 117 K C 0.139 176.900 176.600 0.269 0.000 0.943 117 K CA -0.520 55.914 56.287 0.245 0.000 0.808 117 K CB 1.279 33.896 32.500 0.195 0.000 1.142 117 K HN 0.682 nan 8.250 nan 0.000 0.426 118 G N 4.181 113.100 108.800 0.198 0.000 2.467 118 G HA2 0.343 4.303 3.960 -0.000 0.000 0.257 118 G HA3 0.343 4.303 3.960 -0.000 0.000 0.257 118 G C -2.362 172.560 174.900 0.037 0.000 1.227 118 G CA -1.167 44.017 45.100 0.140 0.000 0.835 118 G HN 0.519 nan 8.290 nan 0.000 0.556 119 P HA 0.216 nan 4.420 nan 0.000 0.277 119 P C -0.084 177.166 177.300 -0.083 0.000 1.240 119 P CA -0.413 62.672 63.100 -0.027 0.000 0.798 119 P CB 1.353 32.987 31.700 -0.111 0.000 0.979 120 S N 0.510 116.143 115.700 -0.112 0.000 2.586 120 S HA 0.491 4.961 4.470 -0.000 0.000 0.274 120 S C 0.026 174.332 174.600 -0.491 0.000 1.281 120 S CA -0.734 57.265 58.200 -0.335 0.000 1.035 120 S CB 0.765 63.729 63.200 -0.394 0.000 0.962 120 S HN 0.270 nan 8.310 nan 0.000 0.512 121 V N 2.856 122.388 119.914 -0.637 0.000 2.448 121 V HA 0.547 4.667 4.120 -0.000 0.000 0.295 121 V C -1.291 174.449 176.094 -0.589 0.000 1.025 121 V CA -0.564 61.462 62.300 -0.458 0.000 0.859 121 V CB 0.713 32.385 31.823 -0.251 0.000 0.988 121 V HN 0.827 nan 8.190 nan 0.000 0.431 122 F N 5.866 125.826 119.950 0.016 0.000 2.520 122 F HA 0.632 5.159 4.527 -0.000 0.000 0.322 122 F C -2.256 173.566 175.800 0.037 0.000 1.103 122 F CA -2.861 55.154 58.000 0.024 0.000 0.926 122 F CB 2.237 41.253 39.000 0.027 0.000 1.154 122 F HN 0.274 nan 8.300 nan 0.000 0.453 123 P HA 0.249 nan 4.420 nan 0.000 0.280 123 P C -0.921 176.480 177.300 0.168 0.000 1.244 123 P CA -0.123 63.085 63.100 0.179 0.000 0.784 123 P CB 1.153 32.943 31.700 0.150 0.000 0.913 124 L N 2.691 124.013 121.223 0.165 0.000 2.297 124 L HA 0.467 4.807 4.340 -0.000 0.000 0.277 124 L C 0.864 177.795 176.870 0.101 0.000 1.040 124 L CA -0.887 54.025 54.840 0.119 0.000 0.867 124 L CB 0.833 42.961 42.059 0.115 0.000 1.244 124 L HN 0.357 nan 8.230 nan 0.000 0.433 125 A N 5.488 128.354 122.820 0.077 0.000 2.425 125 A HA 0.530 4.850 4.320 -0.000 0.000 0.249 125 A C -1.970 175.633 177.584 0.032 0.000 1.084 125 A CA -0.942 51.132 52.037 0.062 0.000 0.781 125 A CB -0.338 18.696 19.000 0.055 0.000 1.019 125 A HN 0.445 nan 8.150 nan 0.000 0.490 126 P HA 0.130 nan 4.420 nan 0.000 0.269 126 P C 0.201 177.504 177.300 0.006 0.000 1.209 126 P CA 0.053 63.152 63.100 -0.002 0.000 0.776 126 P CB 0.812 32.504 31.700 -0.014 0.000 0.876 134 G N -1.704 107.094 108.800 -0.005 0.000 2.328 134 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.256 134 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.256 134 G C 0.522 175.415 174.900 -0.011 0.000 1.014 134 G CA 1.639 46.737 45.100 -0.004 0.000 0.620 134 G HN 1.655 nan 8.290 nan 0.000 0.530 135 T N 0.790 115.333 114.554 -0.017 0.000 2.856 135 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 135 T C -0.045 174.633 174.700 -0.037 0.000 1.008 135 T CA 0.487 62.569 62.100 -0.030 0.000 0.997 135 T CB 1.863 70.712 68.868 -0.031 0.000 0.992 135 T HN 1.468 nan 8.240 nan 0.000 0.454 136 A N 1.719 124.504 122.820 -0.058 0.000 2.414 136 A HA 0.880 5.200 4.320 -0.000 0.000 0.306 136 A C -0.636 176.884 177.584 -0.106 0.000 1.054 136 A CA -0.900 51.098 52.037 -0.066 0.000 0.724 136 A CB 1.320 20.288 19.000 -0.053 0.000 1.267 136 A HN 1.019 nan 8.150 nan 0.000 0.418 137 A N 1.474 124.241 122.820 -0.090 0.000 2.276 137 A HA 0.731 5.051 4.320 -0.000 0.000 0.316 137 A C -0.415 177.101 177.584 -0.112 0.000 1.229 137 A CA -0.354 51.617 52.037 -0.109 0.000 0.851 137 A CB -0.005 18.956 19.000 -0.064 0.000 1.165 137 A HN 1.892 nan 8.150 nan 0.000 0.513 138 L N 0.395 121.510 121.223 -0.180 0.000 2.350 138 L HA 1.091 5.431 4.340 -0.000 0.000 0.260 138 L C 0.021 176.845 176.870 -0.076 0.000 1.015 138 L CA -0.302 54.471 54.840 -0.113 0.000 0.821 138 L CB 1.880 43.863 42.059 -0.126 0.000 1.370 138 L HN 0.977 nan 8.230 nan 0.000 0.416 139 G N -0.948 107.958 108.800 0.177 0.000 2.606 139 G HA2 0.580 4.540 3.960 -0.000 0.000 0.300 139 G HA3 0.580 4.540 3.960 -0.000 0.000 0.300 139 G C -2.029 173.147 174.900 0.461 0.000 1.360 139 G CA -0.581 44.771 45.100 0.419 0.000 0.783 139 G HN 0.792 nan 8.290 nan 0.000 0.484 140 c N -0.245 118.592 118.600 0.395 0.000 2.498 140 c HA 0.690 5.260 4.570 -0.000 0.000 0.316 140 c C -0.425 173.764 174.090 0.165 0.000 1.209 140 c CA -0.599 55.844 56.329 0.189 0.000 1.518 140 c CB 0.757 43.267 42.510 -0.001 0.000 2.147 140 c HN 0.755 nan 8.230 nan 0.000 0.483 141 L N 5.179 126.499 121.223 0.162 0.000 2.264 141 L HA 0.631 4.971 4.340 -0.000 0.000 0.289 141 L C -0.494 176.452 176.870 0.126 0.000 1.044 141 L CA 0.234 55.178 54.840 0.173 0.000 0.807 141 L CB 1.040 43.242 42.059 0.240 0.000 1.192 141 L HN 0.496 nan 8.230 nan 0.000 0.425 142 V N 6.027 126.012 119.914 0.118 0.000 2.277 142 V HA 0.389 4.509 4.120 -0.000 0.000 0.269 142 V C 0.203 176.422 176.094 0.207 0.000 1.036 142 V CA -0.639 61.708 62.300 0.079 0.000 0.821 142 V CB 0.541 32.368 31.823 0.008 0.000 1.052 142 V HN 0.729 nan 8.190 nan 0.000 0.462 143 K N 3.068 123.567 120.400 0.165 0.000 2.159 143 K HA 0.373 4.693 4.320 -0.000 0.000 0.266 143 K C -0.633 176.077 176.600 0.183 0.000 0.975 143 K CA -0.519 55.889 56.287 0.202 0.000 0.865 143 K CB 0.806 33.463 32.500 0.261 0.000 1.087 143 K HN 0.663 nan 8.250 nan 0.000 0.446 144 D N 2.590 123.068 120.400 0.129 0.000 3.082 144 D HA -0.230 4.410 4.640 -0.000 0.000 0.234 144 D C -1.144 175.225 176.300 0.115 0.000 1.159 144 D CA 1.222 55.261 54.000 0.064 0.000 0.875 144 D CB -1.195 39.645 40.800 0.066 0.000 0.946 144 D HN 0.487 nan 8.370 nan 0.000 0.411 145 Y N -1.141 119.205 120.300 0.077 0.000 2.630 145 Y HA 0.831 5.380 4.550 -0.000 0.000 0.337 145 Y C -0.945 175.137 175.900 0.302 0.000 1.051 145 Y CA -1.795 56.317 58.100 0.020 0.000 1.121 145 Y CB 1.601 39.858 38.460 -0.339 0.000 1.299 145 Y HN 0.011 nan 8.280 nan 0.000 0.498 146 F N 2.767 122.902 119.950 0.307 0.000 2.652 146 F HA 0.578 5.105 4.527 -0.000 0.000 0.320 146 F C -3.062 172.990 175.800 0.419 0.000 1.115 146 F CA -1.946 56.266 58.000 0.353 0.000 1.053 146 F CB 2.135 41.248 39.000 0.189 0.000 1.297 146 F HN 0.461 nan 8.300 nan 0.000 0.471 147 P HA 0.221 nan 4.420 nan 0.000 0.306 147 P C -1.053 176.239 177.300 -0.013 0.000 1.309 147 P CA -0.342 62.325 63.100 -0.722 0.000 0.759 147 P CB 0.962 32.152 31.700 -0.851 0.000 1.314 148 Q N -0.110 119.562 119.800 -0.213 0.000 2.454 148 Q HA 0.222 4.562 4.340 -0.000 0.000 0.247 148 Q C -1.814 174.145 176.000 -0.068 0.000 1.028 148 Q CA -0.624 55.102 55.803 -0.129 0.000 0.910 148 Q CB -0.488 28.047 28.738 -0.339 0.000 1.276 148 Q HN 0.419 nan 8.270 nan 0.000 0.489 149 P HA 0.378 nan 4.420 nan 0.000 0.290 149 P C -1.003 176.287 177.300 -0.017 0.000 1.302 149 P CA -0.622 62.465 63.100 -0.023 0.000 0.893 149 P CB 1.246 32.919 31.700 -0.044 0.000 1.272 150 V N -3.813 116.026 119.914 -0.124 0.000 3.103 150 V HA 0.829 4.949 4.120 -0.000 0.000 0.318 150 V C -0.436 175.591 176.094 -0.110 0.000 1.114 150 V CA -0.560 61.627 62.300 -0.188 0.000 1.020 150 V CB 1.444 32.992 31.823 -0.459 0.000 1.085 150 V HN 0.491 nan 8.190 nan 0.000 0.446 151 T N 1.464 115.956 114.554 -0.104 0.000 2.824 151 T HA 0.726 5.076 4.350 -0.000 0.000 0.282 151 T C -0.918 173.728 174.700 -0.090 0.000 0.993 151 T CA -0.297 61.760 62.100 -0.072 0.000 0.967 151 T CB 1.499 70.331 68.868 -0.060 0.000 0.960 151 T HN 0.784 nan 8.240 nan 0.000 0.441 152 V N 3.468 123.343 119.914 -0.065 0.000 2.638 152 V HA 0.788 4.908 4.120 -0.000 0.000 0.306 152 V C -0.208 175.843 176.094 -0.072 0.000 1.052 152 V CA -0.814 61.422 62.300 -0.107 0.000 0.885 152 V CB 1.940 33.720 31.823 -0.071 0.000 0.999 152 V HN 1.050 nan 8.190 nan 0.000 0.424 153 S N 2.301 117.913 115.700 -0.147 0.000 2.697 153 S HA 0.834 5.304 4.470 -0.000 0.000 0.289 153 S C -1.817 172.659 174.600 -0.206 0.000 1.149 153 S CA -0.872 57.302 58.200 -0.043 0.000 0.850 153 S CB 1.896 65.103 63.200 0.011 0.000 1.151 153 S HN 0.505 nan 8.310 nan 0.000 0.491 154 W N 0.958 122.285 121.300 0.046 0.000 2.587 154 W HA 0.564 5.224 4.660 -0.000 0.000 0.324 154 W C -0.315 176.245 176.519 0.068 0.000 1.040 154 W CA -0.210 57.178 57.345 0.072 0.000 1.222 154 W CB 0.684 30.201 29.460 0.095 0.000 1.381 154 W HN 0.816 nan 8.180 nan 0.000 0.483 155 N N 2.030 120.875 118.700 0.242 0.000 2.696 155 N HA -0.228 4.512 4.740 -0.000 0.000 0.256 155 N C 0.065 175.625 175.510 0.083 0.000 1.031 155 N CA 1.409 54.545 53.050 0.145 0.000 0.730 155 N CB -1.752 36.830 38.487 0.159 0.000 0.894 155 N HN 0.529 nan 8.380 nan 0.000 0.544 156 S N -1.843 113.882 115.700 0.042 0.000 3.549 156 S HA -0.142 4.328 4.470 -0.000 0.000 0.366 156 S C 1.468 176.089 174.600 0.035 0.000 1.012 156 S CA 1.932 60.144 58.200 0.020 0.000 1.141 156 S CB -1.455 61.751 63.200 0.010 0.000 0.910 156 S HN 1.614 nan 8.310 nan 0.000 0.471 157 G N -0.440 108.395 108.800 0.059 0.000 2.225 157 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 157 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 157 G C 0.909 175.855 174.900 0.077 0.000 0.988 157 G CA 0.873 46.012 45.100 0.066 0.000 0.625 157 G HN 1.681 nan 8.290 nan 0.000 0.527 158 A N -0.371 122.497 122.820 0.081 0.000 2.066 158 A HA 0.511 4.831 4.320 -0.000 0.000 0.218 158 A C 1.190 178.830 177.584 0.094 0.000 1.157 158 A CA 1.030 53.110 52.037 0.072 0.000 0.670 158 A CB 0.030 19.065 19.000 0.057 0.000 0.804 158 A HN 0.613 nan 8.150 nan 0.000 0.453 159 L N 1.648 122.957 121.223 0.144 0.000 2.262 159 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 159 L C 0.063 177.015 176.870 0.137 0.000 1.035 159 L CA 0.441 55.374 54.840 0.154 0.000 0.820 159 L CB 1.030 43.235 42.059 0.243 0.000 1.204 159 L HN 0.382 nan 8.230 nan 0.000 0.424 160 T N -1.349 113.250 114.554 0.076 0.000 3.748 160 T HA 0.280 4.630 4.350 -0.000 0.000 0.281 160 T C -0.101 174.606 174.700 0.012 0.000 0.977 160 T CA -0.493 61.640 62.100 0.055 0.000 1.056 160 T CB 0.065 68.962 68.868 0.048 0.000 1.138 160 T HN 0.493 nan 8.240 nan 0.000 0.498 161 S N -0.790 114.905 115.700 -0.009 0.000 2.543 161 S HA 0.654 5.124 4.470 -0.000 0.000 0.273 161 S C 0.756 175.321 174.600 -0.057 0.000 1.152 161 S CA -0.062 58.121 58.200 -0.029 0.000 0.910 161 S CB 1.186 64.376 63.200 -0.016 0.000 1.105 161 S HN 1.597 nan 8.310 nan 0.000 0.465 162 G N 0.759 109.521 108.800 -0.063 0.000 2.159 162 G HA2 -0.215 3.744 3.960 -0.000 0.000 0.256 162 G HA3 -0.215 3.744 3.960 -0.000 0.000 0.256 162 G C -0.040 174.798 174.900 -0.103 0.000 0.977 162 G CA 0.053 45.105 45.100 -0.080 0.000 0.652 162 G HN 1.515 nan 8.290 nan 0.000 0.531 163 V N 1.967 121.825 119.914 -0.093 0.000 2.385 163 V HA 0.535 4.655 4.120 -0.000 0.000 0.269 163 V C 0.133 176.223 176.094 -0.005 0.000 1.043 163 V CA -0.748 61.504 62.300 -0.080 0.000 0.906 163 V CB 1.470 33.276 31.823 -0.029 0.000 0.995 163 V HN 0.379 nan 8.190 nan 0.000 0.467 164 H N 3.087 122.133 119.070 -0.041 0.000 2.860 164 H HA 0.421 4.977 4.556 -0.000 0.000 0.312 164 H C -0.557 174.770 175.328 -0.002 0.000 0.995 164 H CA -0.332 55.660 56.048 -0.093 0.000 1.311 164 H CB 1.610 31.277 29.762 -0.159 0.000 1.478 164 H HN 0.592 nan 8.280 nan 0.000 0.508 165 T N 6.442 121.123 114.554 0.213 0.000 2.744 165 T HA 0.251 4.601 4.350 -0.000 0.000 0.291 165 T C 0.017 174.842 174.700 0.209 0.000 0.957 165 T CA -0.299 61.959 62.100 0.265 0.000 1.002 165 T CB -0.110 68.877 68.868 0.199 0.000 0.919 165 T HN 0.227 nan 8.240 nan 0.000 0.468 166 F N 4.388 124.457 119.950 0.200 0.000 2.396 166 F HA 0.364 4.891 4.527 -0.000 0.000 0.343 166 F C -1.631 174.251 175.800 0.136 0.000 1.104 166 F CA -2.415 55.677 58.000 0.154 0.000 1.161 166 F CB 0.270 39.318 39.000 0.081 0.000 1.146 166 F HN 0.345 nan 8.300 nan 0.000 0.522 167 P HA 0.059 nan 4.420 nan 0.000 0.262 167 P C -0.615 176.826 177.300 0.235 0.000 1.182 167 P CA -0.084 63.138 63.100 0.204 0.000 0.761 167 P CB 0.294 32.092 31.700 0.163 0.000 0.795 168 A N 3.561 126.514 122.820 0.223 0.000 2.547 168 A HA 0.117 4.437 4.320 -0.000 0.000 0.233 168 A C 0.212 177.939 177.584 0.237 0.000 1.067 168 A CA -0.068 52.123 52.037 0.257 0.000 0.763 168 A CB 0.033 19.209 19.000 0.293 0.000 1.007 168 A HN 0.453 nan 8.150 nan 0.000 0.506 169 V N 3.121 123.154 119.914 0.198 0.000 2.481 169 V HA 0.472 4.592 4.120 -0.000 0.000 0.286 169 V C -0.372 175.783 176.094 0.103 0.000 1.042 169 V CA -0.689 61.691 62.300 0.132 0.000 0.928 169 V CB 1.235 33.099 31.823 0.069 0.000 0.986 169 V HN 0.885 nan 8.190 nan 0.000 0.462 170 L N 7.320 128.561 121.223 0.031 0.000 2.259 170 L HA 0.477 4.817 4.340 -0.000 0.000 0.288 170 L C 0.255 177.022 176.870 -0.172 0.000 1.051 170 L CA 0.386 55.088 54.840 -0.230 0.000 0.824 170 L CB 0.927 42.852 42.059 -0.223 0.000 1.206 170 L HN 0.787 nan 8.230 nan 0.000 0.429 171 Q N 1.855 121.535 119.800 -0.200 0.000 2.443 171 Q HA 0.152 4.492 4.340 -0.000 0.000 0.232 171 Q C 1.362 177.280 176.000 -0.136 0.000 1.026 171 Q CA 0.526 56.251 55.803 -0.131 0.000 0.924 171 Q CB 0.628 29.297 28.738 -0.114 0.000 1.256 171 Q HN 0.820 nan 8.270 nan 0.000 0.519 172 S N -0.688 114.956 115.700 -0.094 0.000 2.474 172 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 172 S C 1.744 176.283 174.600 -0.101 0.000 0.997 172 S CA 1.044 59.193 58.200 -0.085 0.000 0.949 172 S CB -0.343 62.822 63.200 -0.058 0.000 0.766 172 S HN 0.664 nan 8.310 nan 0.000 0.517 173 S N 0.716 116.349 115.700 -0.112 0.000 2.515 173 S HA 0.321 4.791 4.470 -0.000 0.000 0.231 173 S C 1.741 176.237 174.600 -0.174 0.000 0.987 173 S CA 0.797 58.925 58.200 -0.120 0.000 0.936 173 S CB -0.840 62.299 63.200 -0.102 0.000 0.766 173 S HN 1.517 nan 8.310 nan 0.000 0.528 174 G N 0.241 108.910 108.800 -0.218 0.000 2.194 174 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 174 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 174 G C -0.111 174.557 174.900 -0.388 0.000 0.987 174 G CA 0.111 45.026 45.100 -0.307 0.000 0.635 174 G HN 0.522 nan 8.290 nan 0.000 0.520 175 L N 0.040 121.075 121.223 -0.314 0.000 2.344 175 L HA 0.720 5.060 4.340 -0.000 0.000 0.272 175 L C 0.369 176.999 176.870 -0.400 0.000 1.035 175 L CA -1.470 53.215 54.840 -0.258 0.000 0.807 175 L CB 1.019 43.000 42.059 -0.130 0.000 1.237 175 L HN 0.095 nan 8.230 nan 0.000 0.442 176 Y N -0.153 119.943 120.300 -0.340 0.000 2.403 176 Y HA 0.485 5.035 4.550 -0.000 0.000 0.323 176 Y C 0.305 175.899 175.900 -0.509 0.000 1.226 176 Y CA -0.278 57.498 58.100 -0.540 0.000 1.235 176 Y CB 1.972 39.830 38.460 -1.004 0.000 1.248 176 Y HN 0.444 nan 8.280 nan 0.000 0.489 177 S N 2.023 117.714 115.700 -0.016 0.000 2.540 177 S HA 0.746 5.216 4.470 -0.000 0.000 0.275 177 S C -1.643 173.112 174.600 0.259 0.000 1.123 177 S CA -0.758 57.534 58.200 0.155 0.000 0.907 177 S CB 1.679 64.942 63.200 0.104 0.000 1.081 177 S HN 0.525 nan 8.310 nan 0.000 0.476 178 L N -0.296 121.121 121.223 0.323 0.000 2.397 178 L HA 1.050 5.390 4.340 -0.000 0.000 0.251 178 L C -0.759 176.232 176.870 0.202 0.000 1.064 178 L CA -0.645 54.351 54.840 0.259 0.000 0.859 178 L CB 1.429 43.663 42.059 0.291 0.000 1.468 178 L HN 0.632 nan 8.230 nan 0.000 0.411 179 S N -0.875 114.949 115.700 0.208 0.000 2.556 179 S HA 0.820 5.290 4.470 -0.000 0.000 0.271 179 S C -0.927 173.868 174.600 0.325 0.000 1.135 179 S CA -0.614 57.709 58.200 0.204 0.000 0.858 179 S CB 1.367 64.635 63.200 0.113 0.000 1.114 179 S HN 0.959 nan 8.310 nan 0.000 0.468 180 S N 0.768 116.682 115.700 0.356 0.000 2.500 180 S HA 0.791 5.260 4.470 -0.000 0.000 0.301 180 S C -0.655 174.234 174.600 0.483 0.000 1.092 180 S CA -0.608 57.881 58.200 0.482 0.000 1.030 180 S CB 0.659 64.191 63.200 0.555 0.000 1.031 180 S HN 1.202 nan 8.310 nan 0.000 0.483 181 V N 2.183 122.308 119.914 0.352 0.000 2.864 181 V HA 0.884 5.004 4.120 -0.000 0.000 0.314 181 V C -0.776 175.219 176.094 -0.164 0.000 1.073 181 V CA -0.793 61.573 62.300 0.109 0.000 0.956 181 V CB 1.565 33.457 31.823 0.114 0.000 1.023 181 V HN 0.581 nan 8.190 nan 0.000 0.435 182 V N 1.771 121.414 119.914 -0.452 0.000 2.531 182 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 182 V C 0.157 176.021 176.094 -0.385 0.000 1.034 182 V CA -0.152 61.793 62.300 -0.591 0.000 0.865 182 V CB 1.898 33.041 31.823 -1.134 0.000 0.995 182 V HN 1.079 nan 8.190 nan 0.000 0.424 183 T N 5.427 119.830 114.554 -0.252 0.000 2.811 183 T HA 0.504 4.854 4.350 -0.000 0.000 0.309 183 T C -0.233 174.350 174.700 -0.195 0.000 1.005 183 T CA -0.278 61.713 62.100 -0.182 0.000 0.955 183 T CB 0.209 69.021 68.868 -0.094 0.000 0.970 183 T HN 0.707 nan 8.240 nan 0.000 0.496 184 V N 4.179 123.951 119.914 -0.237 0.000 3.234 184 V HA 0.825 4.945 4.120 -0.000 0.000 0.317 184 V C -2.719 173.320 176.094 -0.092 0.000 1.081 184 V CA -2.820 59.363 62.300 -0.195 0.000 1.037 184 V CB 0.903 32.524 31.823 -0.336 0.000 1.148 184 V HN 0.519 nan 8.190 nan 0.000 0.453 185 P HA 0.294 nan 4.420 nan 0.000 0.280 185 P C 0.766 178.067 177.300 0.001 0.000 1.244 185 P CA 0.038 63.133 63.100 -0.009 0.000 0.784 185 P CB 1.413 33.122 31.700 0.015 0.000 0.913 186 S N 2.369 118.066 115.700 -0.004 0.000 2.374 186 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 186 S C 1.700 176.316 174.600 0.026 0.000 1.037 186 S CA 2.178 60.380 58.200 0.005 0.000 1.024 186 S CB -0.894 62.306 63.200 0.001 0.000 0.861 186 S HN 0.610 nan 8.310 nan 0.000 0.456 187 S N 0.240 115.956 115.700 0.027 0.000 2.584 187 S HA 0.038 4.508 4.470 -0.000 0.000 0.240 187 S C 1.521 176.153 174.600 0.053 0.000 0.975 187 S CA 0.949 59.169 58.200 0.034 0.000 0.949 187 S CB -0.288 62.927 63.200 0.025 0.000 0.761 187 S HN 0.445 nan 8.310 nan 0.000 0.536 188 S N 0.607 116.356 115.700 0.081 0.000 2.503 188 S HA 0.335 4.805 4.470 -0.000 0.000 0.215 188 S C 0.371 175.080 174.600 0.182 0.000 1.003 188 S CA -0.398 57.880 58.200 0.130 0.000 0.910 188 S CB -0.230 63.087 63.200 0.194 0.000 0.790 188 S HN 0.281 nan 8.310 nan 0.000 0.514 189 L N 1.643 122.972 121.223 0.176 0.000 2.499 189 L HA 0.330 4.670 4.340 -0.000 0.000 0.281 189 L C 1.710 178.634 176.870 0.090 0.000 1.234 189 L CA 1.520 56.457 54.840 0.163 0.000 0.839 189 L CB -0.671 41.458 42.059 0.116 0.000 1.104 189 L HN 0.385 nan 8.230 nan 0.000 0.500 190 G N 0.845 109.687 108.800 0.070 0.000 2.377 190 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.250 190 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.250 190 G C 0.953 175.865 174.900 0.021 0.000 1.039 190 G CA 0.873 45.997 45.100 0.040 0.000 0.625 190 G HN 0.630 nan 8.290 nan 0.000 0.526 191 T N 0.845 115.412 114.554 0.021 0.000 2.967 191 T HA 0.243 4.593 4.350 -0.000 0.000 0.238 191 T C 1.105 175.777 174.700 -0.046 0.000 1.024 191 T CA 0.944 63.042 62.100 -0.003 0.000 1.234 191 T CB -0.057 68.816 68.868 0.009 0.000 0.931 191 T HN 0.336 nan 8.240 nan 0.000 0.417 192 Q N 1.226 120.973 119.800 -0.088 0.000 2.382 192 Q HA 0.348 4.688 4.340 -0.000 0.000 0.229 192 Q C -0.547 175.244 176.000 -0.349 0.000 1.006 192 Q CA 0.382 56.022 55.803 -0.273 0.000 0.916 192 Q CB 1.121 29.578 28.738 -0.468 0.000 1.235 192 Q HN 0.225 nan 8.270 nan 0.000 0.512 193 T N 1.953 116.260 114.554 -0.411 0.000 2.815 193 T HA 0.456 4.806 4.350 -0.000 0.000 0.289 193 T C -1.400 173.123 174.700 -0.294 0.000 1.000 193 T CA -0.367 61.585 62.100 -0.247 0.000 0.958 193 T CB -0.027 68.785 68.868 -0.094 0.000 0.944 193 T HN 0.225 nan 8.240 nan 0.000 0.442 194 Y N 4.727 125.102 120.300 0.125 0.000 2.335 194 Y HA 0.613 5.163 4.550 -0.000 0.000 0.339 194 Y C 0.341 176.381 175.900 0.233 0.000 0.987 194 Y CA -0.969 57.263 58.100 0.218 0.000 1.140 194 Y CB 0.839 39.445 38.460 0.244 0.000 1.173 194 Y HN 0.473 nan 8.280 nan 0.000 0.486 195 I N 4.120 124.900 120.570 0.350 0.000 2.447 195 I HA 0.322 4.492 4.170 -0.000 0.000 0.287 195 I C -0.752 175.307 176.117 -0.096 0.000 1.023 195 I CA -0.848 60.521 61.300 0.114 0.000 1.083 195 I CB 1.314 39.339 38.000 0.042 0.000 1.245 195 I HN 0.669 nan 8.210 nan 0.000 0.434 196 c N 3.952 122.298 118.600 -0.424 0.000 2.330 196 c HA 0.593 5.163 4.570 -0.000 0.000 0.344 196 c C -0.251 173.573 174.090 -0.443 0.000 1.273 196 c CA -0.669 55.152 56.329 -0.847 0.000 1.879 196 c CB -0.215 41.443 42.510 -1.419 0.000 2.376 196 c HN 0.823 nan 8.230 nan 0.000 0.534 197 N N 2.610 121.076 118.700 -0.390 0.000 2.444 197 N HA 0.594 5.334 4.740 -0.000 0.000 0.262 197 N C -1.079 174.302 175.510 -0.215 0.000 0.974 197 N CA -0.443 52.472 53.050 -0.225 0.000 0.933 197 N CB 1.822 40.219 38.487 -0.149 0.000 1.137 197 N HN 0.643 nan 8.380 nan 0.000 0.498 198 V N 2.409 122.216 119.914 -0.178 0.000 2.540 198 V HA 0.451 4.571 4.120 -0.000 0.000 0.302 198 V C -0.510 175.512 176.094 -0.121 0.000 1.035 198 V CA -0.749 61.453 62.300 -0.163 0.000 0.873 198 V CB 1.631 33.347 31.823 -0.179 0.000 0.992 198 V HN 0.702 nan 8.190 nan 0.000 0.428 199 N N 2.547 121.182 118.700 -0.107 0.000 2.352 199 N HA 0.371 5.111 4.740 -0.000 0.000 0.291 199 N C -1.531 173.955 175.510 -0.040 0.000 1.040 199 N CA -0.427 52.581 53.050 -0.070 0.000 0.864 199 N CB 1.897 40.343 38.487 -0.067 0.000 1.440 199 N HN 0.893 nan 8.380 nan 0.000 0.483 200 H N 3.080 122.063 119.070 -0.146 0.000 3.036 200 H HA 0.197 4.752 4.556 -0.000 0.000 0.295 200 H C 0.087 175.359 175.328 -0.093 0.000 1.124 200 H CA -0.278 55.679 56.048 -0.152 0.000 1.507 200 H CB 0.971 30.625 29.762 -0.181 0.000 1.591 200 H HN 0.479 nan 8.280 nan 0.000 0.510 201 K N 3.123 123.360 120.400 -0.272 0.000 2.026 201 K HA -0.068 4.252 4.320 -0.000 0.000 0.208 201 K C -1.057 175.368 176.600 -0.291 0.000 1.048 201 K CA 1.484 57.636 56.287 -0.225 0.000 0.929 201 K CB -0.696 31.707 32.500 -0.160 0.000 0.713 201 K HN 0.430 nan 8.250 nan 0.000 0.439 202 P HA -0.179 nan 4.420 nan 0.000 0.218 202 P C 0.825 178.000 177.300 -0.209 0.000 1.146 202 P CA 1.574 64.469 63.100 -0.343 0.000 0.813 202 P CB 0.073 31.521 31.700 -0.421 0.000 0.778 203 S N -3.316 112.254 115.700 -0.217 0.000 2.559 203 S HA 0.175 4.645 4.470 -0.000 0.000 0.226 203 S C 0.850 175.453 174.600 0.005 0.000 1.000 203 S CA 0.060 58.270 58.200 0.016 0.000 0.948 203 S CB -0.935 62.403 63.200 0.229 0.000 0.870 203 S HN -0.005 nan 8.310 nan 0.000 0.497 204 N N 1.278 119.947 118.700 -0.052 0.000 2.725 204 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 204 N C -0.990 174.514 175.510 -0.010 0.000 1.103 204 N CA 1.141 54.169 53.050 -0.037 0.000 0.707 204 N CB -2.030 36.439 38.487 -0.029 0.000 1.043 204 N HN 0.531 nan 8.380 nan 0.000 0.553 205 T N 1.221 115.786 114.554 0.019 0.000 2.761 205 T HA 0.207 4.557 4.350 -0.000 0.000 0.296 205 T C 0.294 174.984 174.700 -0.017 0.000 0.934 205 T CA -0.115 61.995 62.100 0.015 0.000 1.091 205 T CB 1.139 70.036 68.868 0.048 0.000 0.896 205 T HN 0.167 nan 8.240 nan 0.000 0.515 206 K N 3.619 123.999 120.400 -0.034 0.000 2.604 206 K HA 0.532 4.852 4.320 -0.000 0.000 0.247 206 K C -1.536 175.028 176.600 -0.060 0.000 0.956 206 K CA -0.515 55.742 56.287 -0.049 0.000 0.896 206 K CB 1.062 33.535 32.500 -0.044 0.000 1.131 206 K HN 0.355 nan 8.250 nan 0.000 0.440 207 V N 3.274 123.139 119.914 -0.081 0.000 2.495 207 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 207 V C -0.839 175.193 176.094 -0.105 0.000 1.031 207 V CA -0.918 61.327 62.300 -0.091 0.000 0.871 207 V CB 1.875 33.631 31.823 -0.111 0.000 0.988 207 V HN 0.689 nan 8.190 nan 0.000 0.432 208 D N 3.605 123.953 120.400 -0.087 0.000 2.381 208 D HA 0.444 5.084 4.640 -0.000 0.000 0.235 208 D C -0.397 175.857 176.300 -0.077 0.000 1.068 208 D CA -0.544 53.401 54.000 -0.091 0.000 0.832 208 D CB 2.027 42.789 40.800 -0.063 0.000 1.101 208 D HN 0.311 nan 8.370 nan 0.000 0.515 209 K N 1.801 122.143 120.400 -0.096 0.000 2.339 209 K HA 0.191 4.511 4.320 -0.000 0.000 0.264 209 K C -0.466 176.129 176.600 -0.009 0.000 0.986 209 K CA -0.749 55.505 56.287 -0.055 0.000 0.866 209 K CB 0.908 33.365 32.500 -0.071 0.000 1.103 209 K HN 0.108 nan 8.250 nan 0.000 0.441 210 K N 3.627 124.042 120.400 0.026 0.000 2.412 210 K HA 0.143 4.463 4.320 -0.000 0.000 0.284 210 K C -0.810 175.851 176.600 0.102 0.000 1.046 210 K CA -0.305 56.023 56.287 0.069 0.000 0.999 210 K CB 0.538 33.070 32.500 0.053 0.000 0.941 210 K HN 0.402 nan 8.250 nan 0.000 0.474 211 V N 5.760 125.775 119.914 0.168 0.000 2.326 211 V HA 0.332 4.452 4.120 -0.000 0.000 0.281 211 V C -0.801 175.412 176.094 0.198 0.000 1.015 211 V CA -0.304 62.111 62.300 0.191 0.000 0.823 211 V CB 0.968 32.943 31.823 0.254 0.000 1.009 211 V HN 0.960 nan 8.190 nan 0.000 0.436 212 E N 7.240 127.525 120.200 0.142 0.000 2.316 212 E HA 0.705 5.055 4.350 -0.000 0.000 0.258 212 E C -2.690 173.968 176.600 0.096 0.000 0.952 212 E CA -2.316 54.159 56.400 0.125 0.000 0.818 212 E CB 1.282 31.041 29.700 0.097 0.000 1.260 212 E HN 0.477 nan 8.360 nan 0.000 0.416 213 P HA 0.187 nan 4.420 nan 0.000 0.288 213 P C -0.904 176.424 177.300 0.048 0.000 1.291 213 P CA -0.278 62.856 63.100 0.057 0.000 0.766 213 P CB 0.556 32.287 31.700 0.051 0.000 1.242 214 K N -1.923 118.498 120.400 0.036 0.000 2.430 214 K HA 0.708 5.028 4.320 -0.000 0.000 0.268 214 K C -0.801 175.812 176.600 0.023 0.000 1.043 214 K CA -0.563 55.741 56.287 0.029 0.000 0.899 214 K CB 1.843 34.359 32.500 0.026 0.000 1.472 214 K HN 0.329 nan 8.250 nan 0.000 0.451 215 S N -0.767 114.944 115.700 0.019 0.000 2.615 215 S HA 0.754 5.224 4.470 -0.000 0.000 0.269 215 S C -1.703 172.904 174.600 0.012 0.000 1.161 215 S CA -0.583 57.626 58.200 0.015 0.000 0.817 215 S CB 1.147 64.356 63.200 0.016 0.000 1.131 215 S HN 0.876 nan 8.310 nan 0.000 0.467 216 C N 0.000 119.306 119.300 0.009 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 216 C CA 0.000 59.022 59.018 0.007 0.000 1.963 216 C CB 0.000 27.743 27.740 0.006 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568