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 3g23_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXTRRIAICA PSTPFTREDS ARVIALAAAE FPDLSLSFHE QCFASEGHFA DATA SEQUENCE GSDALRLSAF LECANDDAFE AVWFVRGGYG ANRIAEDALA RLGRAASAKQ DATA SEQUENCE YLGYSDAGTL LAALYAHRIG RSVHAPXPVD IRRPEGESAV RRTLGWLAGA DATA SEQUENCE REGLEPTLGX XAPAVAFNLX TLAXLCGTRL LPDLSGHVVX IEEVAEHHYA DATA SEQUENCE VDRLLFHVTS CLADAGIAGL RLGRVSDVPE NDRPFGCSVE EXARHWCHRA DATA SEQUENCE GIAFLGTADI GHDVDNRIVP FG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.895 174.900 -0.008 0.000 0.946 0 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 3 R N 1.887 122.378 120.500 -0.015 0.000 2.409 3 R HA 0.571 4.910 4.340 -0.000 0.000 0.313 3 R C -0.400 175.903 176.300 0.004 0.000 0.953 3 R CA -0.869 55.215 56.100 -0.027 0.000 0.849 3 R CB 1.920 32.187 30.300 -0.054 0.000 1.171 3 R HN 0.339 nan 8.270 nan 0.000 0.458 4 R N 3.218 123.733 120.500 0.024 0.000 2.294 4 R HA 0.428 4.767 4.340 -0.000 0.000 0.319 4 R C -0.493 175.947 176.300 0.234 0.000 0.984 4 R CA -0.678 55.498 56.100 0.127 0.000 0.861 4 R CB 1.125 31.456 30.300 0.050 0.000 1.104 4 R HN 0.367 nan 8.270 nan 0.000 0.451 5 I N 1.976 122.666 120.570 0.201 0.000 2.436 5 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 5 I C -0.088 175.947 176.117 -0.137 0.000 1.010 5 I CA -0.359 60.963 61.300 0.038 0.000 1.098 5 I CB 2.077 40.056 38.000 -0.035 0.000 1.266 5 I HN 0.611 nan 8.210 nan 0.000 0.434 6 A N 7.205 129.737 122.820 -0.480 0.000 2.306 6 A HA 0.882 5.202 4.320 -0.000 0.000 0.314 6 A C -0.515 176.827 177.584 -0.403 0.000 1.164 6 A CA -0.359 51.221 52.037 -0.761 0.000 0.822 6 A CB 0.416 18.636 19.000 -1.300 0.000 1.130 6 A HN 0.657 nan 8.150 nan 0.000 0.496 7 I N 1.986 122.322 120.570 -0.390 0.000 2.436 7 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 7 I C 0.024 176.026 176.117 -0.193 0.000 1.010 7 I CA -0.350 60.724 61.300 -0.377 0.000 1.098 7 I CB 1.717 39.205 38.000 -0.853 0.000 1.266 7 I HN 0.910 nan 8.210 nan 0.000 0.434 8 C N 3.270 122.519 119.300 -0.085 0.000 3.108 8 C HA 0.972 5.432 4.460 -0.000 0.000 0.321 8 C C -0.120 174.868 174.990 -0.004 0.000 1.357 8 C CA -0.735 58.273 59.018 -0.016 0.000 1.562 8 C CB 1.464 29.232 27.740 0.046 0.000 2.003 8 C HN 0.857 nan 8.230 nan 0.000 0.460 9 A N 1.954 124.746 122.820 -0.046 0.000 2.644 9 A HA 0.684 5.003 4.320 -0.000 0.000 0.343 9 A C -1.598 175.940 177.584 -0.077 0.000 1.324 9 A CA -1.115 50.879 52.037 -0.072 0.000 0.846 9 A CB 0.118 19.064 19.000 -0.091 0.000 1.128 9 A HN 0.799 nan 8.150 nan 0.000 0.484 10 P HA -0.124 nan 4.420 nan 0.000 0.226 10 P C 1.025 178.230 177.300 -0.159 0.000 1.153 10 P CA 1.877 64.852 63.100 -0.208 0.000 0.777 10 P CB 0.427 31.848 31.700 -0.465 0.000 0.794 11 S N -1.825 113.805 115.700 -0.116 0.000 3.889 11 S HA 0.153 4.623 4.470 -0.000 0.000 0.185 11 S C 0.740 175.320 174.600 -0.032 0.000 0.937 11 S CA 0.223 58.408 58.200 -0.024 0.000 0.985 11 S CB -0.574 62.569 63.200 -0.095 0.000 1.299 11 S HN 0.174 nan 8.310 nan 0.000 0.673 12 T N 1.721 116.192 114.554 -0.139 0.000 2.945 12 T HA 0.788 5.138 4.350 -0.000 0.000 0.286 12 T C -3.131 171.510 174.700 -0.099 0.000 1.025 12 T CA -2.078 59.904 62.100 -0.196 0.000 1.039 12 T CB 1.572 70.268 68.868 -0.287 0.000 1.068 12 T HN 0.289 nan 8.240 nan 0.000 0.497 13 P HA 0.507 nan 4.420 nan 0.000 0.280 13 P C -1.165 176.226 177.300 0.153 0.000 1.272 13 P CA -0.670 62.448 63.100 0.030 0.000 0.819 13 P CB 0.725 32.455 31.700 0.050 0.000 1.122 14 F N -0.025 119.917 119.950 -0.012 0.000 2.631 14 F HA 0.603 5.130 4.527 -0.000 0.000 0.350 14 F C 0.025 175.960 175.800 0.226 0.000 1.080 14 F CA -0.614 57.422 58.000 0.060 0.000 1.026 14 F CB 1.321 40.340 39.000 0.032 0.000 1.347 14 F HN 0.346 nan 8.300 nan 0.000 0.501 15 T N -0.745 113.719 114.554 -0.150 0.000 2.912 15 T HA 0.480 4.829 4.350 -0.000 0.000 0.288 15 T C 0.786 175.233 174.700 -0.420 0.000 1.030 15 T CA -0.772 61.229 62.100 -0.166 0.000 1.020 15 T CB 2.083 70.810 68.868 -0.234 0.000 1.056 15 T HN 0.628 nan 8.240 nan 0.000 0.480 16 R N 0.438 120.582 120.500 -0.594 0.000 2.092 16 R HA 0.003 4.342 4.340 -0.000 0.000 0.231 16 R C 2.927 178.908 176.300 -0.530 0.000 1.119 16 R CA 1.618 57.212 56.100 -0.844 0.000 0.970 16 R CB -0.777 29.027 30.300 -0.825 0.000 0.864 16 R HN 0.928 nan 8.270 nan 0.000 0.440 17 E N 1.637 121.599 120.200 -0.396 0.000 2.085 17 E HA -0.214 4.136 4.350 -0.000 0.000 0.194 17 E C 1.520 177.935 176.600 -0.308 0.000 0.994 17 E CA 1.804 58.031 56.400 -0.288 0.000 0.801 17 E CB -0.505 29.070 29.700 -0.209 0.000 0.743 17 E HN 0.314 nan 8.360 nan 0.000 0.453 18 D N 0.063 120.190 120.400 -0.455 0.000 2.149 18 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 18 D C 2.489 178.530 176.300 -0.432 0.000 0.972 18 D CA 1.974 55.688 54.000 -0.476 0.000 0.835 18 D CB -0.282 40.097 40.800 -0.702 0.000 0.966 18 D HN 0.535 nan 8.370 nan 0.000 0.476 19 S N 0.894 116.199 115.700 -0.658 0.000 2.383 19 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 19 S C 2.191 176.580 174.600 -0.352 0.000 1.030 19 S CA 1.386 59.239 58.200 -0.579 0.000 1.002 19 S CB -0.335 62.264 63.200 -1.003 0.000 0.829 19 S HN 0.207 nan 8.310 nan 0.000 0.467 20 A N 2.321 124.975 122.820 -0.277 0.000 1.902 20 A HA -0.021 4.299 4.320 -0.000 0.000 0.217 20 A C 2.398 179.961 177.584 -0.036 0.000 1.181 20 A CA 1.360 53.316 52.037 -0.134 0.000 0.623 20 A CB -0.641 18.273 19.000 -0.143 0.000 0.818 20 A HN 0.609 nan 8.150 nan 0.000 0.443 21 R N -0.725 119.751 120.500 -0.040 0.000 2.081 21 R HA -0.091 4.249 4.340 -0.000 0.000 0.235 21 R C 2.030 178.396 176.300 0.110 0.000 1.131 21 R CA 1.500 57.617 56.100 0.029 0.000 0.960 21 R CB -0.587 29.723 30.300 0.018 0.000 0.856 21 R HN 0.390 nan 8.270 nan 0.000 0.436 22 V N 1.295 121.307 119.914 0.164 0.000 2.307 22 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 22 V C 2.229 178.497 176.094 0.292 0.000 1.045 22 V CA 1.776 64.242 62.300 0.277 0.000 1.024 22 V CB -0.381 31.688 31.823 0.409 0.000 0.651 22 V HN 0.255 nan 8.190 nan 0.000 0.449 23 I N 0.621 121.359 120.570 0.281 0.000 2.208 23 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 23 I C 2.659 178.888 176.117 0.186 0.000 1.097 23 I CA 1.616 63.074 61.300 0.263 0.000 1.363 23 I CB -0.627 37.508 38.000 0.226 0.000 1.051 23 I HN 0.284 nan 8.210 nan 0.000 0.413 24 A N 0.575 123.475 122.820 0.135 0.000 1.933 24 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 24 A C 2.262 179.922 177.584 0.126 0.000 1.175 24 A CA 1.698 53.798 52.037 0.105 0.000 0.628 24 A CB -0.767 18.274 19.000 0.069 0.000 0.814 24 A HN 0.414 nan 8.150 nan 0.000 0.444 25 L N -0.399 120.919 121.223 0.159 0.000 2.056 25 L HA 0.027 4.366 4.340 -0.000 0.000 0.207 25 L C 2.606 179.620 176.870 0.240 0.000 1.078 25 L CA 2.183 57.132 54.840 0.182 0.000 0.749 25 L CB -0.748 41.434 42.059 0.205 0.000 0.901 25 L HN 0.303 nan 8.230 nan 0.000 0.433 26 A N -0.365 122.622 122.820 0.278 0.000 1.933 26 A HA -0.061 4.258 4.320 -0.000 0.000 0.218 26 A C 2.440 180.176 177.584 0.253 0.000 1.175 26 A CA 1.650 53.886 52.037 0.333 0.000 0.628 26 A CB -1.121 18.049 19.000 0.283 0.000 0.814 26 A HN 0.586 nan 8.150 nan 0.000 0.444 27 A N -0.274 122.652 122.820 0.177 0.000 1.930 27 A HA 0.205 4.525 4.320 -0.000 0.000 0.217 27 A C 2.431 180.064 177.584 0.081 0.000 1.175 27 A CA 1.922 54.031 52.037 0.120 0.000 0.627 27 A CB -0.796 18.263 19.000 0.098 0.000 0.815 27 A HN 0.990 nan 8.150 nan 0.000 0.443 28 A N -0.894 121.971 122.820 0.074 0.000 1.970 28 A HA -0.001 4.318 4.320 -0.000 0.000 0.216 28 A C 1.864 179.427 177.584 -0.036 0.000 1.170 28 A CA 1.462 53.514 52.037 0.025 0.000 0.645 28 A CB -0.175 18.845 19.000 0.033 0.000 0.816 28 A HN 0.579 nan 8.150 nan 0.000 0.447 29 E N -2.566 117.600 120.200 -0.057 0.000 2.434 29 E HA 0.208 4.558 4.350 -0.000 0.000 0.207 29 E C -0.961 175.224 176.600 -0.691 0.000 0.929 29 E CA -0.012 56.176 56.400 -0.354 0.000 1.001 29 E CB 0.563 30.033 29.700 -0.384 0.000 1.016 29 E HN 0.539 nan 8.360 nan 0.000 0.502 30 F N 1.031 121.002 119.950 0.035 0.000 2.794 30 F HA 0.249 4.776 4.527 -0.000 0.000 0.353 30 F C -2.018 173.797 175.800 0.025 0.000 1.371 30 F CA -1.721 56.293 58.000 0.022 0.000 1.173 30 F CB 1.466 40.478 39.000 0.020 0.000 1.693 30 F HN -0.104 nan 8.300 nan 0.000 0.606 31 P HA -0.126 nan 4.420 nan 0.000 0.222 31 P C 0.651 178.000 177.300 0.081 0.000 1.147 31 P CA 1.331 64.479 63.100 0.080 0.000 0.790 31 P CB 0.467 32.187 31.700 0.033 0.000 0.780 32 D N -0.544 119.907 120.400 0.086 0.000 2.355 32 D HA 0.090 4.729 4.640 -0.000 0.000 0.218 32 D C 0.903 177.239 176.300 0.059 0.000 1.004 32 D CA 0.283 54.318 54.000 0.059 0.000 0.880 32 D CB 0.105 40.929 40.800 0.040 0.000 0.911 32 D HN 0.260 nan 8.370 nan 0.000 0.528 33 L N 0.438 121.716 121.223 0.091 0.000 2.350 33 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 33 L C 0.548 177.471 176.870 0.089 0.000 1.099 33 L CA -0.230 54.651 54.840 0.068 0.000 0.808 33 L CB 1.458 43.553 42.059 0.060 0.000 1.149 33 L HN -0.220 nan 8.230 nan 0.000 0.442 34 S N 4.094 119.844 115.700 0.083 0.000 2.596 34 S HA 0.606 5.076 4.470 -0.000 0.000 0.318 34 S C -0.750 173.935 174.600 0.142 0.000 1.097 34 S CA -0.678 57.590 58.200 0.112 0.000 1.080 34 S CB 0.575 63.831 63.200 0.093 0.000 0.991 34 S HN 0.442 nan 8.310 nan 0.000 0.471 35 L N 3.839 125.163 121.223 0.170 0.000 2.295 35 L HA 0.569 4.909 4.340 -0.000 0.000 0.285 35 L C -0.136 176.843 176.870 0.182 0.000 1.035 35 L CA -0.619 54.316 54.840 0.158 0.000 0.806 35 L CB 1.973 44.164 42.059 0.220 0.000 1.214 35 L HN 0.545 nan 8.230 nan 0.000 0.426 36 S N 2.889 118.640 115.700 0.086 0.000 2.669 36 S HA 0.485 4.955 4.470 -0.000 0.000 0.315 36 S C -0.586 174.003 174.600 -0.019 0.000 1.106 36 S CA -0.488 57.785 58.200 0.121 0.000 1.107 36 S CB 0.403 63.712 63.200 0.181 0.000 0.990 36 S HN 0.233 nan 8.310 nan 0.000 0.471 37 F N 3.791 123.809 119.950 0.113 0.000 2.438 37 F HA 0.177 4.704 4.527 -0.000 0.000 0.360 37 F C 1.420 177.276 175.800 0.094 0.000 1.118 37 F CA -0.396 57.667 58.000 0.105 0.000 1.164 37 F CB 0.233 39.388 39.000 0.258 0.000 1.131 37 F HN 0.559 nan 8.300 nan 0.000 0.527 38 H N 4.530 123.629 119.070 0.048 0.000 3.038 38 H HA -0.045 4.511 4.556 -0.000 0.000 0.338 38 H C 1.159 176.524 175.328 0.062 0.000 1.041 38 H CA 0.539 56.609 56.048 0.037 0.000 1.394 38 H CB 0.877 30.622 29.762 -0.030 0.000 1.357 38 H HN 0.685 nan 8.280 nan 0.000 0.600 39 E N 3.178 123.503 120.200 0.208 0.000 2.209 39 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 39 E C 1.814 178.583 176.600 0.283 0.000 0.993 39 E CA 0.540 57.130 56.400 0.317 0.000 0.819 39 E CB 0.074 29.902 29.700 0.214 0.000 0.745 39 E HN 0.653 nan 8.360 nan 0.000 0.477 40 Q N 0.596 120.637 119.800 0.402 0.000 2.297 40 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 40 Q C 1.965 177.929 176.000 -0.060 0.000 0.981 40 Q CA 0.792 56.661 55.803 0.110 0.000 0.876 40 Q CB -0.335 28.349 28.738 -0.091 0.000 0.921 40 Q HN 0.309 nan 8.270 nan 0.000 0.446 41 C N 0.025 119.179 119.300 -0.243 0.000 2.410 41 C HA -0.125 4.335 4.460 -0.000 0.000 0.281 41 C C 1.691 176.396 174.990 -0.475 0.000 1.318 41 C CA 0.465 59.204 59.018 -0.465 0.000 1.776 41 C CB -1.221 26.053 27.740 -0.777 0.000 1.942 41 C HN 0.455 nan 8.230 nan 0.000 0.508 42 F N 0.712 120.745 119.950 0.138 0.000 2.653 42 F HA 0.444 4.971 4.527 -0.000 0.000 0.304 42 F C 1.248 177.087 175.800 0.064 0.000 1.092 42 F CA -0.447 57.601 58.000 0.080 0.000 1.279 42 F CB -0.959 38.068 39.000 0.044 0.000 1.044 42 F HN 0.002 nan 8.300 nan 0.000 0.564 43 A N 0.116 123.019 122.820 0.138 0.000 2.386 43 A HA 0.547 4.867 4.320 -0.000 0.000 0.248 43 A C 0.387 178.026 177.584 0.092 0.000 1.082 43 A CA -0.066 52.038 52.037 0.111 0.000 0.789 43 A CB 0.407 19.457 19.000 0.083 0.000 1.025 43 A HN 0.123 nan 8.150 nan 0.000 0.490 44 S N 0.306 116.056 115.700 0.084 0.000 2.775 44 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 44 S C -1.191 173.457 174.600 0.079 0.000 1.156 44 S CA -0.243 58.002 58.200 0.074 0.000 1.081 44 S CB 1.042 64.281 63.200 0.065 0.000 1.054 44 S HN 0.694 nan 8.310 nan 0.000 0.482 45 E N 3.382 123.645 120.200 0.104 0.000 3.037 45 E HA 0.520 4.870 4.350 -0.000 0.000 0.220 45 E C 1.079 177.777 176.600 0.164 0.000 1.142 45 E CA 0.180 56.655 56.400 0.125 0.000 0.888 45 E CB 0.454 30.233 29.700 0.131 0.000 1.329 45 E HN 1.336 nan 8.360 nan 0.000 0.409 46 G N 2.274 111.140 108.800 0.110 0.000 2.672 46 G HA2 -0.519 3.440 3.960 -0.000 0.000 0.332 46 G HA3 -0.519 3.440 3.960 -0.000 0.000 0.332 46 G C 0.915 175.853 174.900 0.064 0.000 1.213 46 G CA 1.335 46.493 45.100 0.096 0.000 0.980 46 G HN 0.772 nan 8.290 nan 0.000 0.548 47 H N 0.557 119.607 119.070 -0.034 0.000 2.387 47 H HA 0.216 4.772 4.556 -0.000 0.000 0.299 47 H C 1.171 176.339 175.328 -0.267 0.000 1.090 47 H CA 1.798 57.710 56.048 -0.225 0.000 1.332 47 H CB -0.177 29.316 29.762 -0.448 0.000 1.386 47 H HN 0.327 nan 8.280 nan 0.000 0.516 48 F N -0.753 119.182 119.950 -0.025 0.000 2.440 48 F HA 0.495 5.021 4.527 -0.000 0.000 0.328 48 F C 0.820 176.582 175.800 -0.064 0.000 1.070 48 F CA -0.655 57.304 58.000 -0.068 0.000 1.011 48 F CB 1.139 40.160 39.000 0.036 0.000 1.226 48 F HN 0.051 nan 8.300 nan 0.000 0.491 49 A N 2.323 125.223 122.820 0.134 0.000 3.077 49 A HA 0.531 4.851 4.320 -0.000 0.000 0.255 49 A C 0.700 178.326 177.584 0.070 0.000 1.728 49 A CA 0.503 52.579 52.037 0.064 0.000 1.383 49 A CB -1.589 17.416 19.000 0.009 0.000 1.097 49 A HN 1.331 nan 8.150 nan 0.000 0.634 50 G N 0.201 109.058 108.800 0.094 0.000 2.756 50 G HA2 0.126 4.086 3.960 -0.000 0.000 0.678 50 G HA3 0.126 4.086 3.960 -0.000 0.000 0.678 50 G C 0.147 175.062 174.900 0.026 0.000 1.349 50 G CA -0.297 44.839 45.100 0.060 0.000 0.847 50 G HN 1.903 nan 8.290 nan 0.000 0.548 51 S N -0.146 115.546 115.700 -0.015 0.000 2.580 51 S HA 0.298 4.768 4.470 -0.000 0.000 0.266 51 S C 1.143 175.659 174.600 -0.141 0.000 1.354 51 S CA 0.885 59.034 58.200 -0.085 0.000 1.008 51 S CB 1.001 64.168 63.200 -0.054 0.000 0.898 51 S HN 0.650 nan 8.310 nan 0.000 0.555 52 D N 1.774 122.042 120.400 -0.219 0.000 2.116 52 D HA -0.122 4.518 4.640 -0.000 0.000 0.193 52 D C 2.276 178.508 176.300 -0.113 0.000 0.998 52 D CA 1.983 55.858 54.000 -0.207 0.000 0.836 52 D CB -1.063 39.607 40.800 -0.217 0.000 0.951 52 D HN 0.729 nan 8.370 nan 0.000 0.449 53 A N 0.638 123.410 122.820 -0.081 0.000 1.883 53 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 53 A C 2.233 179.799 177.584 -0.031 0.000 1.186 53 A CA 1.297 53.308 52.037 -0.044 0.000 0.624 53 A CB -0.848 18.133 19.000 -0.030 0.000 0.822 53 A HN 0.246 nan 8.150 nan 0.000 0.444 54 L N -0.237 120.967 121.223 -0.032 0.000 2.017 54 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 54 L C 2.607 179.451 176.870 -0.043 0.000 1.073 54 L CA 1.904 56.732 54.840 -0.021 0.000 0.745 54 L CB -0.422 41.634 42.059 -0.005 0.000 0.894 54 L HN 0.340 nan 8.230 nan 0.000 0.432 55 R N -1.002 119.467 120.500 -0.053 0.000 2.081 55 R HA -0.166 4.173 4.340 -0.000 0.000 0.235 55 R C 2.153 178.441 176.300 -0.021 0.000 1.131 55 R CA 1.612 57.678 56.100 -0.057 0.000 0.960 55 R CB -0.787 29.472 30.300 -0.069 0.000 0.856 55 R HN 0.317 nan 8.270 nan 0.000 0.436 56 L N 0.763 121.978 121.223 -0.013 0.000 2.056 56 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 56 L C 2.044 178.953 176.870 0.066 0.000 1.078 56 L CA 1.774 56.643 54.840 0.048 0.000 0.749 56 L CB -0.438 41.629 42.059 0.013 0.000 0.901 56 L HN -0.046 nan 8.230 nan 0.000 0.433 57 S N -0.070 115.639 115.700 0.015 0.000 2.368 57 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 57 S C 2.083 176.673 174.600 -0.018 0.000 1.030 57 S CA 1.152 59.358 58.200 0.010 0.000 0.999 57 S CB -0.601 62.607 63.200 0.013 0.000 0.844 57 S HN 0.676 nan 8.310 nan 0.000 0.459 58 A N 0.958 123.712 122.820 -0.111 0.000 1.898 58 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 58 A C 1.888 179.385 177.584 -0.144 0.000 1.181 58 A CA 1.355 53.171 52.037 -0.368 0.000 0.620 58 A CB -0.839 17.712 19.000 -0.747 0.000 0.819 58 A HN 0.498 nan 8.150 nan 0.000 0.442 59 F N 0.816 120.695 119.950 -0.118 0.000 2.095 59 F HA -0.169 4.358 4.527 -0.000 0.000 0.298 59 F C 1.840 177.666 175.800 0.044 0.000 1.104 59 F CA 1.848 59.847 58.000 -0.001 0.000 1.232 59 F CB -0.475 38.539 39.000 0.024 0.000 0.987 59 F HN 0.141 nan 8.300 nan 0.000 0.475 60 L N 0.042 121.131 121.223 -0.225 0.000 2.093 60 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 60 L C 2.397 179.174 176.870 -0.155 0.000 1.085 60 L CA 1.590 56.270 54.840 -0.267 0.000 0.755 60 L CB -0.832 41.181 42.059 -0.077 0.000 0.904 60 L HN 0.160 nan 8.230 nan 0.000 0.435 61 E N -0.594 119.575 120.200 -0.051 0.000 2.085 61 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 61 E C 2.317 178.942 176.600 0.043 0.000 0.994 61 E CA 1.682 58.106 56.400 0.040 0.000 0.801 61 E CB -0.189 29.606 29.700 0.159 0.000 0.743 61 E HN 0.545 nan 8.360 nan 0.000 0.453 62 C N 0.382 119.667 119.300 -0.025 0.000 2.489 62 C HA -0.031 4.429 4.460 -0.000 0.000 0.279 62 C C 2.904 177.847 174.990 -0.079 0.000 1.266 62 C CA 0.786 59.758 59.018 -0.077 0.000 1.707 62 C CB -0.910 26.754 27.740 -0.126 0.000 2.059 62 C HN 0.531 nan 8.230 nan 0.000 0.481 63 A N 1.012 123.698 122.820 -0.224 0.000 1.972 63 A HA -0.147 4.172 4.320 -0.000 0.000 0.219 63 A C 1.715 179.271 177.584 -0.047 0.000 1.169 63 A CA 1.769 53.710 52.037 -0.160 0.000 0.635 63 A CB -0.466 18.275 19.000 -0.431 0.000 0.810 63 A HN 0.654 nan 8.150 nan 0.000 0.446 64 N N 0.245 118.911 118.700 -0.056 0.000 2.336 64 N HA 0.015 4.755 4.740 -0.000 0.000 0.189 64 N C -0.387 175.142 175.510 0.031 0.000 1.113 64 N CA 0.195 53.239 53.050 -0.010 0.000 0.858 64 N CB 0.051 38.523 38.487 -0.024 0.000 0.970 64 N HN 0.386 nan 8.380 nan 0.000 0.471 65 D N 0.967 121.416 120.400 0.082 0.000 2.316 65 D HA 0.046 4.686 4.640 -0.000 0.000 0.245 65 D C 0.382 176.725 176.300 0.072 0.000 1.171 65 D CA -0.195 53.875 54.000 0.117 0.000 0.856 65 D CB 0.911 41.884 40.800 0.288 0.000 1.090 65 D HN -0.064 nan 8.370 nan 0.000 0.476 66 D N 2.938 123.335 120.400 -0.005 0.000 2.265 66 D HA -0.135 4.504 4.640 -0.000 0.000 0.208 66 D C 1.576 177.799 176.300 -0.128 0.000 0.977 66 D CA 0.648 54.620 54.000 -0.046 0.000 0.871 66 D CB 0.152 40.922 40.800 -0.051 0.000 0.925 66 D HN 0.552 nan 8.370 nan 0.000 0.485 67 A N -0.237 122.425 122.820 -0.264 0.000 2.172 67 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 67 A C 0.452 177.607 177.584 -0.714 0.000 1.154 67 A CA 0.514 52.236 52.037 -0.526 0.000 0.701 67 A CB -0.235 18.329 19.000 -0.727 0.000 0.789 67 A HN 0.030 nan 8.150 nan 0.000 0.465 68 F N -2.436 117.482 119.950 -0.054 0.000 2.480 68 F HA 0.585 5.112 4.527 -0.000 0.000 0.329 68 F C 1.261 177.001 175.800 -0.101 0.000 1.091 68 F CA -0.200 57.755 58.000 -0.075 0.000 0.972 68 F CB 1.579 40.530 39.000 -0.081 0.000 1.150 68 F HN 0.118 nan 8.300 nan 0.000 0.467 69 E N 1.018 121.261 120.200 0.072 0.000 2.400 69 E HA 0.625 4.975 4.350 -0.000 0.000 0.195 69 E C 0.298 176.835 176.600 -0.105 0.000 1.012 69 E CA 0.774 57.154 56.400 -0.034 0.000 0.875 69 E CB 0.200 29.865 29.700 -0.058 0.000 0.859 69 E HN 0.752 nan 8.360 nan 0.000 0.498 70 A N -0.924 121.829 122.820 -0.113 0.000 2.594 70 A HA 0.665 4.984 4.320 -0.000 0.000 0.295 70 A C -1.275 176.127 177.584 -0.303 0.000 1.071 70 A CA -0.341 51.537 52.037 -0.266 0.000 0.685 70 A CB 1.877 20.733 19.000 -0.240 0.000 1.285 70 A HN 0.438 nan 8.150 nan 0.000 0.405 71 V N 1.244 120.882 119.914 -0.461 0.000 2.409 71 V HA 0.485 4.605 4.120 -0.000 0.000 0.291 71 V C -1.167 174.674 176.094 -0.422 0.000 1.020 71 V CA -0.330 61.747 62.300 -0.372 0.000 0.848 71 V CB 1.438 33.132 31.823 -0.215 0.000 0.990 71 V HN 0.827 nan 8.190 nan 0.000 0.430 72 W N 6.770 127.751 121.300 -0.532 0.000 2.361 72 W HA 0.653 5.313 4.660 -0.000 0.000 0.314 72 W C -0.930 175.324 176.519 -0.441 0.000 1.041 72 W CA -2.193 54.850 57.345 -0.503 0.000 1.241 72 W CB 1.161 30.409 29.460 -0.353 0.000 1.279 72 W HN 0.409 nan 8.180 nan 0.000 0.436 73 F N 5.707 125.676 119.950 0.032 0.000 2.504 73 F HA 0.070 4.597 4.527 -0.000 0.000 0.369 73 F C 1.225 176.778 175.800 -0.411 0.000 1.082 73 F CA -0.236 57.667 58.000 -0.162 0.000 1.216 73 F CB 0.308 39.237 39.000 -0.117 0.000 1.108 73 F HN 0.193 nan 8.300 nan 0.000 0.554 74 V N 3.903 123.658 119.914 -0.265 0.000 2.453 74 V HA -0.013 4.107 4.120 -0.000 0.000 0.247 74 V C 0.947 176.694 176.094 -0.578 0.000 1.048 74 V CA 1.524 63.490 62.300 -0.556 0.000 1.049 74 V CB -0.178 31.371 31.823 -0.457 0.000 0.672 74 V HN 0.806 nan 8.190 nan 0.000 0.457 75 R N -2.323 117.965 120.500 -0.353 0.000 2.734 75 R HA 0.501 4.841 4.340 -0.000 0.000 0.271 75 R C -0.251 175.903 176.300 -0.244 0.000 1.021 75 R CA 0.057 55.975 56.100 -0.303 0.000 0.893 75 R CB 1.746 31.910 30.300 -0.227 0.000 1.244 75 R HN 0.068 nan 8.270 nan 0.000 0.464 76 G N 0.523 109.176 108.800 -0.246 0.000 4.543 76 G HA2 0.288 4.247 3.960 -0.000 0.000 0.286 76 G HA3 0.288 4.247 3.960 -0.000 0.000 0.286 76 G C 0.037 174.874 174.900 -0.105 0.000 1.112 76 G CA -0.032 44.940 45.100 -0.214 0.000 0.870 76 G HN 0.691 nan 8.290 nan 0.000 0.540 77 G N -0.319 108.434 108.800 -0.079 0.000 2.684 77 G HA2 0.338 4.298 3.960 -0.000 0.000 0.255 77 G HA3 0.338 4.298 3.960 -0.000 0.000 0.255 77 G C -0.219 174.712 174.900 0.052 0.000 1.219 77 G CA -0.649 44.453 45.100 0.003 0.000 0.901 77 G HN 0.284 nan 8.290 nan 0.000 0.548 78 Y N -0.221 120.115 120.300 0.060 0.000 2.712 78 Y HA 0.347 4.896 4.550 -0.000 0.000 0.333 78 Y C 1.243 177.250 175.900 0.178 0.000 1.225 78 Y CA 1.525 59.676 58.100 0.085 0.000 1.499 78 Y CB 0.860 39.335 38.460 0.026 0.000 1.288 78 Y HN 0.880 nan 8.280 nan 0.000 0.575 79 G N 2.576 110.951 108.800 -0.708 0.000 2.902 79 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.215 79 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.215 79 G C 0.879 175.611 174.900 -0.279 0.000 0.976 79 G CA 0.016 44.894 45.100 -0.371 0.000 0.794 79 G HN 1.111 nan 8.290 nan 0.000 0.557 80 A N 1.685 124.317 122.820 -0.314 0.000 2.067 80 A HA 0.032 4.352 4.320 -0.000 0.000 0.219 80 A C 2.090 179.515 177.584 -0.265 0.000 1.158 80 A CA 2.060 53.917 52.037 -0.301 0.000 0.661 80 A CB -0.550 18.228 19.000 -0.371 0.000 0.801 80 A HN 0.829 nan 8.150 nan 0.000 0.452 81 N N 0.208 118.753 118.700 -0.259 0.000 2.443 81 N HA -0.171 4.569 4.740 -0.000 0.000 0.184 81 N C 1.259 176.688 175.510 -0.135 0.000 1.037 81 N CA 1.242 54.194 53.050 -0.164 0.000 0.896 81 N CB -0.530 37.894 38.487 -0.105 0.000 0.959 81 N HN 0.561 nan 8.380 nan 0.000 0.442 82 R N -0.082 120.317 120.500 -0.167 0.000 2.317 82 R HA 0.285 4.625 4.340 -0.000 0.000 0.208 82 R C 1.583 177.798 176.300 -0.141 0.000 0.914 82 R CA 0.397 56.411 56.100 -0.144 0.000 1.060 82 R CB 0.085 30.274 30.300 -0.185 0.000 1.015 82 R HN 0.494 nan 8.270 nan 0.000 0.498 83 I N -5.196 115.282 120.570 -0.154 0.000 4.456 83 I HA 0.376 4.545 4.170 -0.000 0.000 0.329 83 I C 1.739 177.783 176.117 -0.121 0.000 1.313 83 I CA 0.168 61.391 61.300 -0.129 0.000 1.205 83 I CB 0.341 38.258 38.000 -0.138 0.000 1.179 83 I HN -0.155 nan 8.210 nan 0.000 0.419 84 A N 1.871 124.599 122.820 -0.154 0.000 1.877 84 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 84 A C 2.353 179.898 177.584 -0.066 0.000 1.186 84 A CA 2.190 54.139 52.037 -0.146 0.000 0.620 84 A CB -0.731 18.179 19.000 -0.149 0.000 0.822 84 A HN 0.638 nan 8.150 nan 0.000 0.443 85 E N -0.346 119.825 120.200 -0.049 0.000 2.072 85 E HA -0.217 4.133 4.350 -0.000 0.000 0.191 85 E C 1.226 177.811 176.600 -0.025 0.000 0.985 85 E CA 1.325 57.710 56.400 -0.025 0.000 0.801 85 E CB -0.114 29.576 29.700 -0.018 0.000 0.750 85 E HN 0.516 nan 8.360 nan 0.000 0.452 86 D N 0.249 120.634 120.400 -0.025 0.000 2.178 86 D HA -0.116 4.524 4.640 -0.000 0.000 0.202 86 D C 1.798 178.102 176.300 0.008 0.000 0.974 86 D CA 1.145 55.137 54.000 -0.014 0.000 0.841 86 D CB -0.247 40.543 40.800 -0.018 0.000 0.953 86 D HN 0.306 nan 8.370 nan 0.000 0.478 87 A N 0.938 123.779 122.820 0.035 0.000 1.902 87 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 87 A C 2.386 180.012 177.584 0.071 0.000 1.181 87 A CA 0.867 52.974 52.037 0.117 0.000 0.623 87 A CB -0.823 18.330 19.000 0.255 0.000 0.818 87 A HN 0.203 nan 8.150 nan 0.000 0.443 88 L N -0.832 120.400 121.223 0.015 0.000 2.043 88 L HA -0.266 4.073 4.340 -0.000 0.000 0.212 88 L C 2.918 179.745 176.870 -0.072 0.000 1.075 88 L CA 1.348 56.154 54.840 -0.056 0.000 0.752 88 L CB -0.453 41.515 42.059 -0.152 0.000 0.891 88 L HN 0.454 nan 8.230 nan 0.000 0.432 89 A N -0.665 122.121 122.820 -0.056 0.000 2.206 89 A HA -0.046 4.274 4.320 -0.000 0.000 0.211 89 A C 2.055 179.624 177.584 -0.025 0.000 1.158 89 A CA 0.728 52.736 52.037 -0.048 0.000 0.761 89 A CB -0.251 18.725 19.000 -0.039 0.000 0.801 89 A HN 0.372 nan 8.150 nan 0.000 0.473 90 R N -1.049 119.444 120.500 -0.010 0.000 2.472 90 R HA 0.350 4.690 4.340 -0.000 0.000 0.279 90 R C -0.664 175.633 176.300 -0.006 0.000 0.953 90 R CA -0.252 55.846 56.100 -0.004 0.000 1.088 90 R CB 0.262 30.565 30.300 0.005 0.000 1.197 90 R HN 0.334 nan 8.270 nan 0.000 0.536 91 L N 0.985 122.205 121.223 -0.005 0.000 2.367 91 L HA 0.269 4.609 4.340 -0.000 0.000 0.275 91 L C 0.992 177.863 176.870 0.001 0.000 1.129 91 L CA -0.334 54.503 54.840 -0.005 0.000 0.839 91 L CB 1.130 43.198 42.059 0.014 0.000 1.133 91 L HN 0.120 nan 8.230 nan 0.000 0.453 92 G N 1.768 110.569 108.800 0.002 0.000 2.568 92 G HA2 0.226 4.185 3.960 -0.000 0.000 0.293 92 G HA3 0.226 4.185 3.960 -0.000 0.000 0.293 92 G C 0.666 175.579 174.900 0.022 0.000 1.347 92 G CA -0.508 44.597 45.100 0.009 0.000 1.039 92 G HN 0.706 nan 8.290 nan 0.000 0.523 93 R N -0.901 119.611 120.500 0.020 0.000 2.091 93 R HA -0.123 4.217 4.340 -0.000 0.000 0.238 93 R C 2.666 178.986 176.300 0.033 0.000 1.136 93 R CA 1.751 57.866 56.100 0.025 0.000 0.959 93 R CB -0.489 29.821 30.300 0.017 0.000 0.856 93 R HN 0.476 nan 8.270 nan 0.000 0.437 94 A N 0.452 123.290 122.820 0.028 0.000 2.015 94 A HA -0.056 4.264 4.320 -0.000 0.000 0.219 94 A C 2.261 179.879 177.584 0.056 0.000 1.163 94 A CA 1.425 53.481 52.037 0.031 0.000 0.646 94 A CB -0.499 18.514 19.000 0.022 0.000 0.806 94 A HN 0.507 nan 8.150 nan 0.000 0.448 95 A N -0.577 122.289 122.820 0.077 0.000 1.978 95 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 95 A C 2.283 180.002 177.584 0.225 0.000 1.170 95 A CA 1.923 54.058 52.037 0.162 0.000 0.636 95 A CB -0.633 18.445 19.000 0.130 0.000 0.810 95 A HN 0.421 nan 8.150 nan 0.000 0.448 96 S N -0.805 114.982 115.700 0.145 0.000 2.522 96 S HA 0.236 4.705 4.470 -0.000 0.000 0.227 96 S C 1.528 176.196 174.600 0.114 0.000 0.986 96 S CA 0.569 58.857 58.200 0.146 0.000 0.929 96 S CB -0.042 63.220 63.200 0.103 0.000 0.769 96 S HN 0.726 nan 8.310 nan 0.000 0.529 97 A N 0.989 123.854 122.820 0.074 0.000 2.462 97 A HA 0.327 4.647 4.320 -0.000 0.000 0.261 97 A C 0.500 178.082 177.584 -0.004 0.000 1.323 97 A CA -0.081 51.975 52.037 0.032 0.000 0.913 97 A CB 0.140 19.148 19.000 0.014 0.000 1.028 97 A HN 0.234 nan 8.150 nan 0.000 0.511 98 K N -0.111 120.281 120.400 -0.013 0.000 2.400 98 K HA 0.482 4.802 4.320 -0.000 0.000 0.246 98 K C -0.731 175.745 176.600 -0.205 0.000 0.995 98 K CA -0.647 55.533 56.287 -0.179 0.000 0.840 98 K CB 1.644 33.911 32.500 -0.388 0.000 1.293 98 K HN 0.354 nan 8.250 nan 0.000 0.445 99 Q N 1.085 120.705 119.800 -0.298 0.000 2.222 99 Q HA 0.341 4.680 4.340 -0.000 0.000 0.252 99 Q C -1.275 174.396 176.000 -0.549 0.000 0.926 99 Q CA -0.583 55.082 55.803 -0.230 0.000 0.899 99 Q CB 1.198 29.881 28.738 -0.091 0.000 1.250 99 Q HN 0.412 nan 8.270 nan 0.000 0.441 100 Y N 1.434 121.687 120.300 -0.078 0.000 2.350 100 Y HA 0.505 5.055 4.550 -0.000 0.000 0.338 100 Y C -0.912 174.867 175.900 -0.201 0.000 0.961 100 Y CA -0.858 57.137 58.100 -0.176 0.000 1.100 100 Y CB 1.234 39.700 38.460 0.010 0.000 1.179 100 Y HN 0.392 nan 8.280 nan 0.000 0.454 101 L N 2.872 123.979 121.223 -0.193 0.000 2.436 101 L HA 0.985 5.324 4.340 -0.000 0.000 0.268 101 L C 0.079 177.018 176.870 0.114 0.000 0.974 101 L CA -0.329 54.459 54.840 -0.087 0.000 0.826 101 L CB 2.167 44.102 42.059 -0.206 0.000 1.291 101 L HN 0.798 nan 8.230 nan 0.000 0.406 102 G N 0.824 109.715 108.800 0.153 0.000 2.321 102 G HA2 0.522 4.481 3.960 -0.000 0.000 0.296 102 G HA3 0.522 4.481 3.960 -0.000 0.000 0.296 102 G C -2.213 172.741 174.900 0.090 0.000 1.287 102 G CA -0.145 45.081 45.100 0.210 0.000 0.846 102 G HN 0.681 nan 8.290 nan 0.000 0.508 103 Y N -2.222 118.016 120.300 -0.105 0.000 2.900 103 Y HA 0.812 5.362 4.550 -0.000 0.000 0.318 103 Y C 0.915 176.807 175.900 -0.014 0.000 1.457 103 Y CA 0.084 58.096 58.100 -0.146 0.000 1.082 103 Y CB 0.830 39.001 38.460 -0.482 0.000 1.419 103 Y HN 1.994 nan 8.280 nan 0.000 0.459 104 S N 0.039 115.822 115.700 0.137 0.000 3.949 104 S HA -0.416 4.054 4.470 -0.000 0.000 0.626 104 S C 1.091 175.750 174.600 0.098 0.000 2.168 104 S CA 1.999 60.283 58.200 0.140 0.000 4.124 104 S CB -1.898 61.296 63.200 -0.010 0.000 0.220 104 S HN 1.237 nan 8.310 nan 0.000 0.750 105 D N 0.888 121.302 120.400 0.023 0.000 2.218 105 D HA 0.102 4.741 4.640 -0.000 0.000 0.204 105 D C 1.894 178.135 176.300 -0.099 0.000 0.976 105 D CA 1.892 55.886 54.000 -0.010 0.000 0.853 105 D CB -0.491 40.286 40.800 -0.038 0.000 0.939 105 D HN 0.708 nan 8.370 nan 0.000 0.481 106 A N -0.079 122.644 122.820 -0.163 0.000 2.125 106 A HA 0.038 4.358 4.320 -0.000 0.000 0.219 106 A C 2.303 179.799 177.584 -0.146 0.000 1.156 106 A CA 1.442 53.296 52.037 -0.305 0.000 0.671 106 A CB -1.140 17.707 19.000 -0.256 0.000 0.794 106 A HN 0.361 nan 8.150 nan 0.000 0.459 107 G N -0.692 108.142 108.800 0.057 0.000 2.485 107 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.221 107 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.221 107 G C 1.484 176.549 174.900 0.276 0.000 1.115 107 G CA 1.623 46.877 45.100 0.257 0.000 0.751 107 G HN 0.436 nan 8.290 nan 0.000 0.567 108 T N 1.198 115.805 114.554 0.088 0.000 2.665 108 T HA -0.117 4.232 4.350 -0.000 0.000 0.268 108 T C 2.372 177.050 174.700 -0.036 0.000 1.035 108 T CA 1.190 63.297 62.100 0.013 0.000 1.151 108 T CB -0.217 68.592 68.868 -0.098 0.000 0.862 108 T HN 0.204 nan 8.240 nan 0.000 0.438 109 L N 0.228 121.335 121.223 -0.193 0.000 2.109 109 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 109 L C 2.467 179.297 176.870 -0.067 0.000 1.086 109 L CA 0.851 55.541 54.840 -0.250 0.000 0.760 109 L CB -0.539 41.153 42.059 -0.612 0.000 0.910 109 L HN 0.252 nan 8.230 nan 0.000 0.437 110 L N -0.490 120.727 121.223 -0.010 0.000 2.042 110 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 110 L C 2.871 179.815 176.870 0.123 0.000 1.076 110 L CA 1.279 56.061 54.840 -0.097 0.000 0.749 110 L CB -0.902 40.894 42.059 -0.438 0.000 0.893 110 L HN 0.265 nan 8.230 nan 0.000 0.432 111 A N 0.187 123.238 122.820 0.385 0.000 1.858 111 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 111 A C 2.581 180.347 177.584 0.303 0.000 1.190 111 A CA 1.797 54.154 52.037 0.534 0.000 0.617 111 A CB -0.838 18.441 19.000 0.464 0.000 0.827 111 A HN 0.383 nan 8.150 nan 0.000 0.443 112 A N -0.274 122.649 122.820 0.173 0.000 1.883 112 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 112 A C 2.204 179.898 177.584 0.185 0.000 1.186 112 A CA 1.694 53.816 52.037 0.140 0.000 0.624 112 A CB -0.723 18.314 19.000 0.061 0.000 0.822 112 A HN 0.481 nan 8.150 nan 0.000 0.444 113 L N -2.376 118.920 121.223 0.123 0.000 2.056 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 113 L C 2.612 179.606 176.870 0.208 0.000 1.078 113 L CA 1.604 56.509 54.840 0.107 0.000 0.749 113 L CB -0.641 41.378 42.059 -0.067 0.000 0.901 113 L HN 0.552 nan 8.230 nan 0.000 0.433 114 Y N 0.941 121.312 120.300 0.118 0.000 2.242 114 Y HA -0.181 4.369 4.550 -0.000 0.000 0.291 114 Y C 2.475 178.437 175.900 0.103 0.000 1.137 114 Y CA 0.751 58.951 58.100 0.167 0.000 1.181 114 Y CB -0.469 38.188 38.460 0.328 0.000 0.989 114 Y HN 0.093 nan 8.280 nan 0.000 0.527 115 A N -0.628 122.151 122.820 -0.068 0.000 1.986 115 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 115 A C 1.640 178.954 177.584 -0.449 0.000 1.171 115 A CA 2.019 53.870 52.037 -0.310 0.000 0.640 115 A CB -0.859 17.976 19.000 -0.276 0.000 0.811 115 A HN 0.671 nan 8.150 nan 0.000 0.451 116 H N -1.559 117.495 119.070 -0.025 0.000 2.549 116 H HA 0.156 4.712 4.556 -0.000 0.000 0.279 116 H C -0.051 175.285 175.328 0.014 0.000 1.018 116 H CA 0.106 56.149 56.048 -0.008 0.000 1.175 116 H CB 0.362 30.129 29.762 0.010 0.000 1.485 116 H HN 0.280 nan 8.280 nan 0.000 0.543 117 R N 0.375 120.922 120.500 0.079 0.000 3.405 117 R HA -0.162 4.178 4.340 -0.000 0.000 0.258 117 R C -0.480 175.916 176.300 0.160 0.000 1.030 117 R CA 0.267 56.440 56.100 0.121 0.000 0.691 117 R CB -2.965 27.381 30.300 0.076 0.000 1.093 117 R HN 0.382 nan 8.270 nan 0.000 0.448 118 I N 0.411 121.089 120.570 0.180 0.000 2.291 118 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 118 I C 1.604 177.867 176.117 0.244 0.000 1.064 118 I CA 1.005 62.409 61.300 0.173 0.000 1.269 118 I CB 1.057 39.131 38.000 0.124 0.000 1.418 118 I HN 0.540 nan 8.210 nan 0.000 0.485 119 G N 5.990 114.936 108.800 0.244 0.000 2.550 119 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.277 119 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.277 119 G C -0.061 174.995 174.900 0.259 0.000 1.190 119 G CA -0.206 45.059 45.100 0.276 0.000 0.971 119 G HN 0.699 nan 8.290 nan 0.000 0.559 120 R N -0.236 120.429 120.500 0.275 0.000 2.574 120 R HA 0.592 4.932 4.340 -0.000 0.000 0.288 120 R C -0.952 175.466 176.300 0.198 0.000 1.004 120 R CA -0.215 56.011 56.100 0.209 0.000 0.895 120 R CB 1.472 31.861 30.300 0.149 0.000 1.191 120 R HN 0.616 nan 8.270 nan 0.000 0.444 121 S N 2.334 118.072 115.700 0.063 0.000 2.462 121 S HA 0.514 4.984 4.470 -0.000 0.000 0.294 121 S C -1.003 173.391 174.600 -0.344 0.000 1.144 121 S CA -0.572 57.521 58.200 -0.179 0.000 1.088 121 S CB 1.732 64.658 63.200 -0.456 0.000 1.009 121 S HN 0.342 nan 8.310 nan 0.000 0.484 122 V N 3.452 123.176 119.914 -0.317 0.000 2.524 122 V HA 0.240 4.360 4.120 -0.000 0.000 0.297 122 V C -0.417 175.540 176.094 -0.229 0.000 1.035 122 V CA -0.872 61.272 62.300 -0.261 0.000 0.867 122 V CB 1.285 32.960 31.823 -0.247 0.000 1.004 122 V HN 0.989 nan 8.190 nan 0.000 0.426 123 H N 3.973 122.916 119.070 -0.212 0.000 2.929 123 H HA 0.638 5.193 4.556 -0.000 0.000 0.317 123 H C -0.019 175.216 175.328 -0.155 0.000 1.031 123 H CA 0.938 56.933 56.048 -0.088 0.000 1.466 123 H CB 0.700 30.473 29.762 0.019 0.000 1.482 123 H HN 1.048 nan 8.280 nan 0.000 0.561 124 A N 5.439 128.014 122.820 -0.409 0.000 2.599 124 A HA 0.394 4.713 4.320 -0.000 0.000 0.294 124 A C -2.879 174.646 177.584 -0.098 0.000 1.055 124 A CA -1.562 50.308 52.037 -0.278 0.000 0.683 124 A CB 0.750 19.581 19.000 -0.283 0.000 1.278 124 A HN 0.608 nan 8.150 nan 0.000 0.412 128 V N 1.138 120.756 119.914 -0.494 0.000 2.688 128 V HA -0.187 3.933 4.120 -0.000 0.000 0.256 128 V C 1.371 177.494 176.094 0.048 0.000 1.084 128 V CA 2.532 64.732 62.300 -0.167 0.000 1.103 128 V CB -0.372 31.337 31.823 -0.190 0.000 0.688 128 V HN 0.221 nan 8.190 nan 0.000 0.480 129 D N -0.128 120.297 120.400 0.042 0.000 2.311 129 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 129 D C 1.816 178.191 176.300 0.124 0.000 0.972 129 D CA 1.212 55.280 54.000 0.112 0.000 0.887 129 D CB -0.145 40.738 40.800 0.138 0.000 0.915 129 D HN 0.533 nan 8.370 nan 0.000 0.497 130 I N 1.037 121.694 120.570 0.146 0.000 2.530 130 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 130 I C 1.964 178.158 176.117 0.129 0.000 1.179 130 I CA 1.084 62.476 61.300 0.154 0.000 1.440 130 I CB 0.065 38.183 38.000 0.197 0.000 1.087 130 I HN -0.154 nan 8.210 nan 0.000 0.440 131 R N -0.221 120.362 120.500 0.137 0.000 2.236 131 R HA 0.064 4.403 4.340 -0.000 0.000 0.208 131 R C 0.754 177.105 176.300 0.085 0.000 1.036 131 R CA 0.104 56.267 56.100 0.105 0.000 1.001 131 R CB -0.166 30.203 30.300 0.115 0.000 0.896 131 R HN 0.301 nan 8.270 nan 0.000 0.464 132 R N 1.418 121.973 120.500 0.091 0.000 2.641 132 R HA 0.120 4.460 4.340 -0.000 0.000 0.269 132 R C -2.320 174.020 176.300 0.066 0.000 1.074 132 R CA -1.767 54.380 56.100 0.079 0.000 1.133 132 R CB -0.179 30.173 30.300 0.086 0.000 1.029 132 R HN -0.124 nan 8.270 nan 0.000 0.488 133 P HA -0.043 nan 4.420 nan 0.000 0.268 133 P C -0.660 176.672 177.300 0.053 0.000 1.204 133 P CA 0.374 63.504 63.100 0.049 0.000 0.768 133 P CB 0.488 32.213 31.700 0.041 0.000 0.842 134 E N 1.156 121.387 120.200 0.052 0.000 2.791 134 E HA -0.200 4.150 4.350 -0.000 0.000 0.271 134 E C 1.371 178.012 176.600 0.067 0.000 1.044 134 E CA 1.234 57.668 56.400 0.055 0.000 0.814 134 E CB -2.165 27.564 29.700 0.048 0.000 1.400 134 E HN 0.782 nan 8.360 nan 0.000 0.423 135 G N 0.857 109.702 108.800 0.076 0.000 2.448 135 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 135 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 135 G C 1.352 176.316 174.900 0.107 0.000 1.127 135 G CA 0.826 45.981 45.100 0.091 0.000 0.766 135 G HN 0.402 nan 8.290 nan 0.000 0.552 136 E N 0.939 121.202 120.200 0.106 0.000 2.171 136 E HA -0.191 4.159 4.350 -0.000 0.000 0.197 136 E C 2.838 179.514 176.600 0.127 0.000 0.997 136 E CA 1.378 57.853 56.400 0.125 0.000 0.810 136 E CB -0.133 29.635 29.700 0.113 0.000 0.738 136 E HN 0.635 nan 8.360 nan 0.000 0.467 137 S N 0.757 116.518 115.700 0.101 0.000 2.402 137 S HA -0.041 4.429 4.470 -0.000 0.000 0.229 137 S C 2.192 176.846 174.600 0.089 0.000 1.021 137 S CA 0.740 58.995 58.200 0.093 0.000 0.974 137 S CB -0.032 63.210 63.200 0.070 0.000 0.800 137 S HN 0.290 nan 8.310 nan 0.000 0.484 138 A N 1.712 124.584 122.820 0.087 0.000 1.855 138 A HA 0.113 4.433 4.320 -0.000 0.000 0.215 138 A C 2.431 180.086 177.584 0.118 0.000 1.191 138 A CA 1.599 53.683 52.037 0.079 0.000 0.613 138 A CB -1.146 17.900 19.000 0.077 0.000 0.829 138 A HN 0.436 nan 8.150 nan 0.000 0.442 139 V N 0.346 120.361 119.914 0.167 0.000 2.358 139 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 139 V C 2.639 178.847 176.094 0.191 0.000 1.047 139 V CA 2.150 64.600 62.300 0.250 0.000 1.035 139 V CB -0.880 31.106 31.823 0.271 0.000 0.658 139 V HN 0.677 nan 8.190 nan 0.000 0.452 140 R N 0.361 120.967 120.500 0.177 0.000 2.139 140 R HA -0.236 4.104 4.340 -0.000 0.000 0.243 140 R C 2.449 178.800 176.300 0.084 0.000 1.145 140 R CA 1.996 58.209 56.100 0.189 0.000 0.976 140 R CB -0.293 30.161 30.300 0.256 0.000 0.866 140 R HN 0.476 nan 8.270 nan 0.000 0.449 141 R N -0.410 120.132 120.500 0.069 0.000 2.073 141 R HA -0.096 4.244 4.340 -0.000 0.000 0.234 141 R C 1.770 178.051 176.300 -0.032 0.000 1.134 141 R CA 2.162 58.282 56.100 0.034 0.000 0.952 141 R CB -0.292 30.021 30.300 0.022 0.000 0.850 141 R HN 0.207 nan 8.270 nan 0.000 0.433 142 T N 1.490 115.997 114.554 -0.078 0.000 2.737 142 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 142 T C 1.814 176.291 174.700 -0.372 0.000 1.038 142 T CA 1.316 63.285 62.100 -0.217 0.000 1.144 142 T CB -0.135 68.570 68.868 -0.271 0.000 0.866 142 T HN 0.157 nan 8.240 nan 0.000 0.434 143 L N 0.781 121.725 121.223 -0.465 0.000 2.042 143 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 143 L C 3.001 179.311 176.870 -0.932 0.000 1.076 143 L CA 1.502 55.892 54.840 -0.749 0.000 0.749 143 L CB -1.071 40.477 42.059 -0.851 0.000 0.893 143 L HN 0.360 nan 8.230 nan 0.000 0.432 144 G N -0.651 107.708 108.800 -0.736 0.000 2.418 144 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.217 144 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.217 144 G C 1.391 176.221 174.900 -0.117 0.000 1.158 144 G CA 0.475 45.401 45.100 -0.289 0.000 0.771 144 G HN 0.541 nan 8.290 nan 0.000 0.545 145 W N 1.285 122.435 121.300 -0.249 0.000 2.335 145 W HA -0.085 4.574 4.660 -0.000 0.000 0.311 145 W C 2.054 178.433 176.519 -0.233 0.000 1.213 145 W CA 1.178 58.400 57.345 -0.204 0.000 1.274 145 W CB -0.428 28.907 29.460 -0.207 0.000 1.148 145 W HN 0.217 nan 8.180 nan 0.000 0.498 146 L N 1.250 122.337 121.223 -0.227 0.000 2.131 146 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 146 L C 2.769 179.464 176.870 -0.292 0.000 1.092 146 L CA 1.445 56.098 54.840 -0.312 0.000 0.759 146 L CB -1.152 40.703 42.059 -0.340 0.000 0.903 146 L HN -0.043 nan 8.230 nan 0.000 0.435 147 A N -0.691 121.975 122.820 -0.256 0.000 2.206 147 A HA 0.233 4.553 4.320 -0.000 0.000 0.211 147 A C 1.776 179.279 177.584 -0.136 0.000 1.158 147 A CA 0.993 52.955 52.037 -0.125 0.000 0.761 147 A CB -0.354 18.671 19.000 0.042 0.000 0.801 147 A HN 0.546 nan 8.150 nan 0.000 0.473 148 G N -2.658 105.992 108.800 -0.250 0.000 2.192 148 G HA2 0.183 4.142 3.960 -0.000 0.000 0.193 148 G HA3 0.183 4.142 3.960 -0.000 0.000 0.193 148 G C 0.361 175.127 174.900 -0.223 0.000 0.999 148 G CA 0.085 45.020 45.100 -0.274 0.000 0.659 148 G HN 1.448 nan 8.290 nan 0.000 0.503 149 A N -0.083 122.659 122.820 -0.130 0.000 2.351 149 A HA 0.798 5.118 4.320 -0.000 0.000 0.257 149 A C 1.097 178.682 177.584 0.001 0.000 1.087 149 A CA 0.381 52.400 52.037 -0.031 0.000 0.798 149 A CB 0.411 19.449 19.000 0.063 0.000 1.033 149 A HN 0.395 nan 8.150 nan 0.000 0.488 150 R N -0.230 120.303 120.500 0.056 0.000 2.476 150 R HA 0.032 4.371 4.340 -0.000 0.000 0.276 150 R C 1.444 177.845 176.300 0.168 0.000 0.941 150 R CA 0.685 56.885 56.100 0.166 0.000 1.088 150 R CB 0.458 30.810 30.300 0.087 0.000 1.216 150 R HN 0.877 nan 8.270 nan 0.000 0.533 151 E N -0.031 120.238 120.200 0.116 0.000 2.265 151 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 151 E C 1.753 178.404 176.600 0.086 0.000 0.996 151 E CA 1.075 57.527 56.400 0.087 0.000 0.832 151 E CB -0.871 28.871 29.700 0.070 0.000 0.756 151 E HN 0.529 nan 8.360 nan 0.000 0.491 152 G N 0.292 109.162 108.800 0.117 0.000 2.744 152 G HA2 0.110 4.069 3.960 -0.000 0.000 0.211 152 G HA3 0.110 4.069 3.960 -0.000 0.000 0.211 152 G C 0.690 175.596 174.900 0.009 0.000 1.143 152 G CA -0.121 45.018 45.100 0.064 0.000 0.788 152 G HN 0.432 nan 8.290 nan 0.000 0.534 153 L N 1.204 122.455 121.223 0.047 0.000 2.525 153 L HA 0.048 4.388 4.340 -0.000 0.000 0.278 153 L C 0.905 177.759 176.870 -0.027 0.000 1.218 153 L CA -0.388 54.446 54.840 -0.010 0.000 0.878 153 L CB 0.585 42.684 42.059 0.066 0.000 1.127 153 L HN 0.130 nan 8.230 nan 0.000 0.492 154 E N 6.390 126.552 120.200 -0.063 0.000 2.480 154 E HA -0.044 4.306 4.350 -0.000 0.000 0.258 154 E C -1.629 174.948 176.600 -0.039 0.000 0.984 154 E CA -1.182 55.183 56.400 -0.059 0.000 0.930 154 E CB 1.066 30.713 29.700 -0.089 0.000 0.936 154 E HN 0.317 nan 8.360 nan 0.000 0.466 155 P HA -0.111 nan 4.420 nan 0.000 0.225 155 P C 0.972 178.258 177.300 -0.022 0.000 1.148 155 P CA 1.114 64.204 63.100 -0.017 0.000 0.779 155 P CB 0.008 31.701 31.700 -0.013 0.000 0.780 156 T N -3.656 110.876 114.554 -0.036 0.000 3.129 156 T HA 0.145 4.495 4.350 -0.000 0.000 0.251 156 T C 0.813 175.489 174.700 -0.040 0.000 1.117 156 T CA -0.127 61.949 62.100 -0.040 0.000 1.034 156 T CB -0.652 68.183 68.868 -0.055 0.000 0.968 156 T HN -0.036 nan 8.240 nan 0.000 0.526 157 L N 1.573 122.774 121.223 -0.036 0.000 2.371 157 L HA 0.664 5.004 4.340 -0.000 0.000 0.272 157 L C 0.948 177.809 176.870 -0.016 0.000 1.124 157 L CA -0.009 54.811 54.840 -0.033 0.000 0.816 157 L CB 0.857 42.895 42.059 -0.034 0.000 1.129 157 L HN 0.510 nan 8.230 nan 0.000 0.448 162 P HA 0.582 nan 4.420 nan 0.000 0.272 162 P C -0.145 177.007 177.300 -0.246 0.000 1.223 162 P CA 0.121 63.047 63.100 -0.290 0.000 0.784 162 P CB 1.205 32.569 31.700 -0.561 0.000 0.923 163 A N 1.177 123.913 122.820 -0.139 0.000 2.423 163 A HA 0.740 5.060 4.320 -0.000 0.000 0.304 163 A C -0.445 177.009 177.584 -0.217 0.000 1.104 163 A CA -0.546 51.421 52.037 -0.116 0.000 0.757 163 A CB 1.688 20.606 19.000 -0.136 0.000 1.313 163 A HN 0.460 nan 8.150 nan 0.000 0.423 164 V N -2.637 117.064 119.914 -0.354 0.000 3.102 164 V HA 1.009 5.129 4.120 -0.000 0.000 0.312 164 V C -0.217 175.472 176.094 -0.674 0.000 1.135 164 V CA -0.453 61.283 62.300 -0.940 0.000 1.022 164 V CB 1.410 32.594 31.823 -1.065 0.000 1.056 164 V HN 2.140 nan 8.190 nan 0.000 0.436 165 A N 1.913 124.232 122.820 -0.836 0.000 2.427 165 A HA 0.937 5.257 4.320 -0.000 0.000 0.298 165 A C -1.562 175.726 177.584 -0.493 0.000 1.036 165 A CA -0.312 51.420 52.037 -0.508 0.000 0.701 165 A CB 1.257 19.880 19.000 -0.629 0.000 1.250 165 A HN 0.892 nan 8.150 nan 0.000 0.412 166 F N 1.376 121.339 119.950 0.022 0.000 2.578 166 F HA 0.392 4.919 4.527 0.000 0.000 0.311 166 F C 0.394 176.290 175.800 0.159 0.000 1.094 166 F CA -0.798 57.291 58.000 0.147 0.000 0.923 166 F CB 1.964 41.018 39.000 0.089 0.000 1.230 166 F HN 0.695 nan 8.300 nan 0.000 0.450 167 N N 2.680 121.652 118.700 0.453 0.000 2.458 167 N HA 0.058 4.798 4.740 -0.000 0.000 0.258 167 N C -0.178 175.488 175.510 0.259 0.000 1.219 167 N CA -0.291 52.968 53.050 0.348 0.000 0.902 167 N CB 0.811 39.514 38.487 0.360 0.000 1.076 167 N HN 0.680 nan 8.380 nan 0.000 0.455 171 L N 3.014 124.186 121.223 -0.084 0.000 2.012 171 L HA 0.452 4.792 4.340 -0.000 0.000 0.210 171 L C 1.508 178.303 176.870 -0.124 0.000 1.073 171 L CA 2.143 56.817 54.840 -0.276 0.000 0.748 171 L CB -1.168 40.752 42.059 -0.231 0.000 0.891 171 L HN 0.461 nan 8.230 nan 0.000 0.431 175 C N 2.472 121.739 119.300 -0.055 0.000 2.523 175 C HA 0.361 4.821 4.460 -0.000 0.000 0.406 175 C C 1.827 176.814 174.990 -0.006 0.000 1.449 175 C CA 1.404 60.389 59.018 -0.053 0.000 1.588 175 C CB -0.716 26.977 27.740 -0.079 0.000 2.514 175 C HN 0.851 nan 8.230 nan 0.000 0.606 176 G N 3.433 112.209 108.800 -0.041 0.000 2.176 176 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.253 176 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.253 176 G C 0.099 174.990 174.900 -0.014 0.000 0.979 176 G CA 0.563 45.650 45.100 -0.022 0.000 0.641 176 G HN 1.097 nan 8.290 nan 0.000 0.530 177 T N -3.194 111.348 114.554 -0.019 0.000 2.945 177 T HA 0.618 4.968 4.350 -0.000 0.000 0.286 177 T C 0.995 175.684 174.700 -0.018 0.000 1.025 177 T CA 0.329 62.422 62.100 -0.013 0.000 1.039 177 T CB 1.897 70.759 68.868 -0.010 0.000 1.068 177 T HN 0.253 nan 8.240 nan 0.000 0.497 178 R N 0.611 121.108 120.500 -0.004 0.000 2.316 178 R HA 0.215 4.555 4.340 -0.000 0.000 0.202 178 R C 1.947 178.252 176.300 0.009 0.000 1.029 178 R CA 0.438 56.540 56.100 0.003 0.000 1.018 178 R CB -1.560 28.756 30.300 0.026 0.000 0.888 178 R HN 0.722 nan 8.270 nan 0.000 0.471 179 L N -0.333 120.895 121.223 0.009 0.000 2.418 179 L HA 0.221 4.561 4.340 -0.000 0.000 0.218 179 L C 0.767 177.645 176.870 0.012 0.000 1.125 179 L CA 0.126 54.980 54.840 0.024 0.000 0.835 179 L CB -0.171 41.899 42.059 0.018 0.000 0.953 179 L HN 0.184 nan 8.230 nan 0.000 0.454 180 L N 1.901 123.108 121.223 -0.026 0.000 2.331 180 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 180 L C -1.989 174.852 176.870 -0.048 0.000 1.106 180 L CA -1.564 53.253 54.840 -0.038 0.000 0.824 180 L CB 0.365 42.370 42.059 -0.089 0.000 1.142 180 L HN -0.207 nan 8.230 nan 0.000 0.443 181 P HA 0.070 nan 4.420 nan 0.000 0.274 181 P C -1.178 176.036 177.300 -0.143 0.000 1.246 181 P CA -0.442 62.595 63.100 -0.105 0.000 0.795 181 P CB 0.381 32.048 31.700 -0.054 0.000 1.006 182 D N 0.861 121.150 120.400 -0.186 0.000 2.382 182 D HA 0.023 4.663 4.640 -0.000 0.000 0.259 182 D C 0.457 176.618 176.300 -0.233 0.000 1.224 182 D CA 0.284 54.191 54.000 -0.156 0.000 0.894 182 D CB 0.024 40.753 40.800 -0.118 0.000 1.127 182 D HN 0.235 nan 8.370 nan 0.000 0.487 183 L N 2.709 123.813 121.223 -0.199 0.000 2.700 183 L HA 0.096 4.436 4.340 -0.000 0.000 0.234 183 L C 1.091 177.942 176.870 -0.032 0.000 1.156 183 L CA -0.288 54.380 54.840 -0.287 0.000 0.946 183 L CB 0.083 42.051 42.059 -0.152 0.000 1.216 183 L HN 0.264 nan 8.230 nan 0.000 0.493 184 S N 0.352 116.067 115.700 0.023 0.000 2.552 184 S HA 0.191 4.661 4.470 -0.000 0.000 0.289 184 S C 1.477 176.211 174.600 0.224 0.000 1.304 184 S CA 0.772 59.026 58.200 0.091 0.000 1.063 184 S CB 0.425 63.655 63.200 0.050 0.000 0.848 184 S HN 0.685 nan 8.310 nan 0.000 0.499 185 G N 3.497 112.380 108.800 0.139 0.000 2.180 185 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.263 185 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.263 185 G C -0.116 174.830 174.900 0.078 0.000 0.989 185 G CA 0.935 46.092 45.100 0.095 0.000 0.692 185 G HN 0.893 nan 8.290 nan 0.000 0.526 186 H N -1.172 117.899 119.070 0.002 0.000 2.472 186 H HA 0.559 5.115 4.556 -0.000 0.000 0.335 186 H C 0.419 175.728 175.328 -0.033 0.000 1.136 186 H CA -0.504 55.538 56.048 -0.010 0.000 1.264 186 H CB 1.583 31.345 29.762 -0.000 0.000 1.486 186 H HN 0.113 nan 8.280 nan 0.000 0.517 187 V N 4.013 123.948 119.914 0.034 0.000 2.508 187 V HA 0.130 4.250 4.120 -0.000 0.000 0.281 187 V C 0.331 176.416 176.094 -0.014 0.000 1.041 187 V CA -0.186 62.106 62.300 -0.013 0.000 1.016 187 V CB 0.532 32.317 31.823 -0.063 0.000 0.984 187 V HN 0.460 nan 8.190 nan 0.000 0.478 191 E N 1.785 122.064 120.200 0.132 0.000 2.433 191 E HA 0.875 5.224 4.350 -0.000 0.000 0.278 191 E C -1.349 175.359 176.600 0.180 0.000 0.976 191 E CA -0.682 55.808 56.400 0.150 0.000 0.793 191 E CB 2.207 32.008 29.700 0.168 0.000 1.311 191 E HN 0.753 nan 8.360 nan 0.000 0.460 192 E N 0.076 120.368 120.200 0.153 0.000 2.412 192 E HA 0.665 5.015 4.350 -0.000 0.000 0.279 192 E C -2.104 174.506 176.600 0.017 0.000 0.984 192 E CA -0.980 55.475 56.400 0.092 0.000 0.788 192 E CB 2.318 32.054 29.700 0.059 0.000 1.277 192 E HN 0.545 nan 8.360 nan 0.000 0.455 193 V N 2.150 121.995 119.914 -0.115 0.000 2.760 193 V HA 0.700 4.820 4.120 -0.000 0.000 0.309 193 V C -0.423 175.560 176.094 -0.186 0.000 1.077 193 V CA 0.381 62.559 62.300 -0.203 0.000 0.910 193 V CB 1.420 32.933 31.823 -0.517 0.000 1.008 193 V HN 1.360 nan 8.190 nan 0.000 0.424 194 A N 4.177 126.897 122.820 -0.166 0.000 2.887 194 A HA -0.110 4.209 4.320 -0.000 0.000 0.257 194 A C 0.160 177.609 177.584 -0.225 0.000 1.372 194 A CA 1.483 53.408 52.037 -0.186 0.000 0.879 194 A CB -1.882 17.022 19.000 -0.159 0.000 1.082 194 A HN 0.860 nan 8.150 nan 0.000 0.703 195 E N 0.647 120.714 120.200 -0.220 0.000 2.195 195 E HA 0.434 4.784 4.350 -0.000 0.000 0.271 195 E C 0.011 176.406 176.600 -0.342 0.000 0.923 195 E CA -0.709 55.549 56.400 -0.236 0.000 0.790 195 E CB 0.612 30.234 29.700 -0.130 0.000 1.155 195 E HN 0.562 nan 8.360 nan 0.000 0.402 196 H N 1.346 120.182 119.070 -0.390 0.000 2.852 196 H HA 0.000 4.556 4.556 0.000 0.000 0.362 196 H C 1.197 176.201 175.328 -0.540 0.000 1.122 196 H CA 0.789 56.475 56.048 -0.603 0.000 1.419 196 H CB 0.735 29.779 29.762 -1.197 0.000 1.401 196 H HN 0.661 nan 8.280 nan 0.000 0.609 197 H N 1.643 120.512 119.070 -0.336 0.000 2.353 197 H HA -0.231 4.325 4.556 -0.000 0.000 0.298 197 H C 1.815 176.702 175.328 -0.736 0.000 1.103 197 H CA 1.966 57.745 56.048 -0.448 0.000 1.293 197 H CB 0.020 29.568 29.762 -0.357 0.000 1.372 197 H HN 0.684 nan 8.280 nan 0.000 0.501 198 Y N -1.006 119.067 120.300 -0.378 0.000 2.293 198 Y HA -0.009 4.541 4.550 0.000 0.000 0.291 198 Y C 2.481 178.323 175.900 -0.097 0.000 1.137 198 Y CA 0.436 58.354 58.100 -0.303 0.000 1.202 198 Y CB -0.815 37.700 38.460 0.091 0.000 0.990 198 Y HN 0.114 nan 8.280 nan 0.000 0.537 199 A N 1.105 123.837 122.820 -0.147 0.000 1.898 199 A HA -0.085 4.235 4.320 -0.000 0.000 0.216 199 A C 2.327 179.905 177.584 -0.009 0.000 1.181 199 A CA 1.994 54.023 52.037 -0.013 0.000 0.620 199 A CB -1.244 17.708 19.000 -0.080 0.000 0.819 199 A HN 0.341 nan 8.150 nan 0.000 0.442 200 V N 0.481 120.362 119.914 -0.055 0.000 2.343 200 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 200 V C 2.317 178.448 176.094 0.062 0.000 1.051 200 V CA 2.490 64.795 62.300 0.009 0.000 1.036 200 V CB -0.890 30.948 31.823 0.026 0.000 0.654 200 V HN 0.669 nan 8.190 nan 0.000 0.451 201 D N -0.133 120.291 120.400 0.040 0.000 2.123 201 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 201 D C 2.347 178.757 176.300 0.182 0.000 0.992 201 D CA 1.612 55.753 54.000 0.236 0.000 0.833 201 D CB -0.148 40.849 40.800 0.327 0.000 0.954 201 D HN 0.309 nan 8.370 nan 0.000 0.455 202 R N -0.296 120.281 120.500 0.128 0.000 2.081 202 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 202 R C 2.350 178.702 176.300 0.087 0.000 1.131 202 R CA 1.107 57.260 56.100 0.090 0.000 0.960 202 R CB -0.276 30.078 30.300 0.090 0.000 0.856 202 R HN 0.253 nan 8.270 nan 0.000 0.436 203 L N 0.429 121.695 121.223 0.071 0.000 2.056 203 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 203 L C 2.447 179.353 176.870 0.060 0.000 1.078 203 L CA 1.045 55.928 54.840 0.072 0.000 0.749 203 L CB -0.375 41.719 42.059 0.058 0.000 0.901 203 L HN 0.252 nan 8.230 nan 0.000 0.433 204 L N -1.215 120.037 121.223 0.048 0.000 2.046 204 L HA -0.245 4.095 4.340 -0.000 0.000 0.208 204 L C 2.569 179.307 176.870 -0.219 0.000 1.077 204 L CA 1.256 56.115 54.840 0.032 0.000 0.747 204 L CB -0.550 41.647 42.059 0.231 0.000 0.896 204 L HN 0.172 nan 8.230 nan 0.000 0.432 205 F N 0.404 119.915 119.950 -0.732 0.000 2.091 205 F HA -0.328 4.198 4.527 -0.001 0.000 0.299 205 F C 2.652 178.196 175.800 -0.427 0.000 1.103 205 F CA 2.260 59.626 58.000 -1.058 0.000 1.228 205 F CB -0.377 37.924 39.000 -1.165 0.000 0.984 205 F HN 0.109 nan 8.300 nan 0.000 0.477 206 H N -0.316 118.562 119.070 -0.319 0.000 2.293 206 H HA -0.115 4.441 4.556 -0.001 0.000 0.300 206 H C 2.177 177.335 175.328 -0.284 0.000 1.082 206 H CA 2.563 58.437 56.048 -0.290 0.000 1.308 206 H CB -0.645 29.073 29.762 -0.072 0.000 1.375 206 H HN 0.150 nan 8.280 nan 0.000 0.495 207 V N 0.341 120.146 119.914 -0.182 0.000 2.295 207 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 207 V C 2.719 178.679 176.094 -0.222 0.000 1.049 207 V CA 2.300 64.484 62.300 -0.194 0.000 1.024 207 V CB -1.068 30.722 31.823 -0.055 0.000 0.648 207 V HN 0.812 nan 8.190 nan 0.000 0.447 208 T N -2.594 111.848 114.554 -0.187 0.000 2.788 208 T HA -0.180 4.170 4.350 -0.000 0.000 0.268 208 T C 1.978 176.540 174.700 -0.228 0.000 1.044 208 T CA 1.758 63.780 62.100 -0.131 0.000 1.139 208 T CB -0.479 68.389 68.868 -0.000 0.000 0.867 208 T HN 0.385 nan 8.240 nan 0.000 0.454 209 S N 0.615 116.061 115.700 -0.423 0.000 2.368 209 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 209 S C 2.401 176.792 174.600 -0.348 0.000 1.030 209 S CA 1.154 59.079 58.200 -0.459 0.000 0.999 209 S CB -0.789 61.943 63.200 -0.780 0.000 0.844 209 S HN 0.687 nan 8.310 nan 0.000 0.459 210 C N 1.168 120.222 119.300 -0.409 0.000 2.457 210 C HA 0.145 4.605 4.460 -0.000 0.000 0.278 210 C C 2.219 177.081 174.990 -0.212 0.000 1.309 210 C CA 0.341 59.161 59.018 -0.330 0.000 1.735 210 C CB -1.336 26.144 27.740 -0.432 0.000 1.992 210 C HN 0.518 nan 8.230 nan 0.000 0.493 211 L N 0.997 122.109 121.223 -0.185 0.000 2.599 211 L HA 0.060 4.400 4.340 -0.000 0.000 0.230 211 L C 2.626 179.443 176.870 -0.089 0.000 1.141 211 L CA 0.509 55.279 54.840 -0.117 0.000 0.877 211 L CB -0.640 41.365 42.059 -0.090 0.000 1.009 211 L HN 0.277 nan 8.230 nan 0.000 0.447 212 A N 0.326 123.083 122.820 -0.104 0.000 1.917 212 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 212 A C 1.681 179.230 177.584 -0.058 0.000 1.182 212 A CA 1.973 53.964 52.037 -0.076 0.000 0.633 212 A CB -0.268 18.679 19.000 -0.089 0.000 0.819 212 A HN 0.345 nan 8.150 nan 0.000 0.448 213 D N -0.982 119.379 120.400 -0.064 0.000 2.340 213 D HA 0.357 4.997 4.640 -0.000 0.000 0.217 213 D C 1.443 177.718 176.300 -0.043 0.000 1.081 213 D CA 0.762 54.733 54.000 -0.049 0.000 0.842 213 D CB 0.268 41.038 40.800 -0.050 0.000 0.934 213 D HN 0.427 nan 8.370 nan 0.000 0.511 214 A N 0.099 122.891 122.820 -0.046 0.000 2.178 214 A HA 0.377 4.697 4.320 -0.000 0.000 0.211 214 A C 1.715 179.287 177.584 -0.019 0.000 1.157 214 A CA 0.728 52.741 52.037 -0.040 0.000 0.780 214 A CB -0.197 18.771 19.000 -0.054 0.000 0.828 214 A HN 0.197 nan 8.150 nan 0.000 0.476 215 G N 0.558 109.350 108.800 -0.012 0.000 2.273 215 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.280 215 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.280 215 G C 0.217 175.129 174.900 0.019 0.000 1.047 215 G CA 0.356 45.457 45.100 0.003 0.000 0.869 215 G HN 1.392 nan 8.290 nan 0.000 0.502 216 I N -2.912 117.668 120.570 0.017 0.000 2.882 216 I HA 0.652 4.822 4.170 -0.000 0.000 0.286 216 I C 1.454 177.591 176.117 0.033 0.000 1.139 216 I CA -0.149 61.173 61.300 0.037 0.000 1.379 216 I CB 0.844 38.861 38.000 0.028 0.000 1.410 216 I HN 0.166 nan 8.210 nan 0.000 0.594 217 A N 3.797 126.640 122.820 0.039 0.000 1.968 217 A HA 0.454 4.774 4.320 -0.000 0.000 0.217 217 A C 1.212 178.800 177.584 0.007 0.000 1.169 217 A CA 1.159 53.205 52.037 0.016 0.000 0.638 217 A CB -0.906 18.095 19.000 0.001 0.000 0.812 217 A HN 1.399 nan 8.150 nan 0.000 0.446 218 G N -2.564 106.239 108.800 0.005 0.000 2.321 218 G HA2 0.426 4.385 3.960 -0.000 0.000 0.298 218 G HA3 0.426 4.385 3.960 -0.000 0.000 0.298 218 G C -1.580 173.306 174.900 -0.024 0.000 1.385 218 G CA -0.285 44.812 45.100 -0.006 0.000 0.856 218 G HN 0.756 nan 8.290 nan 0.000 0.584 219 L N -0.164 121.033 121.223 -0.043 0.000 2.325 219 L HA 0.913 5.253 4.340 -0.000 0.000 0.278 219 L C 0.202 176.930 176.870 -0.236 0.000 1.023 219 L CA -0.775 54.025 54.840 -0.068 0.000 0.811 219 L CB 1.445 43.526 42.059 0.038 0.000 1.249 219 L HN 0.612 nan 8.230 nan 0.000 0.431 220 R N 3.871 124.253 120.500 -0.196 0.000 2.599 220 R HA 0.522 4.862 4.340 -0.000 0.000 0.295 220 R C -1.574 174.642 176.300 -0.139 0.000 0.963 220 R CA -0.990 54.951 56.100 -0.266 0.000 0.883 220 R CB 1.938 32.121 30.300 -0.195 0.000 1.171 220 R HN 0.475 nan 8.270 nan 0.000 0.450 221 L N 2.869 124.019 121.223 -0.122 0.000 2.255 221 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 221 L C 0.234 177.125 176.870 0.035 0.000 1.046 221 L CA 0.230 55.101 54.840 0.052 0.000 0.816 221 L CB 1.113 43.315 42.059 0.239 0.000 1.197 221 L HN 0.764 nan 8.230 nan 0.000 0.427 222 G N 4.744 113.562 108.800 0.031 0.000 2.494 222 G HA2 0.333 4.292 3.960 -0.000 0.000 0.270 222 G HA3 0.333 4.292 3.960 -0.000 0.000 0.270 222 G C -0.401 174.536 174.900 0.062 0.000 1.423 222 G CA -0.814 44.302 45.100 0.027 0.000 1.055 222 G HN 0.614 nan 8.290 nan 0.000 0.536 223 R N -1.247 119.291 120.500 0.063 0.000 2.357 223 R HA 0.433 4.773 4.340 -0.000 0.000 0.296 223 R C -1.021 175.334 176.300 0.093 0.000 1.052 223 R CA -0.354 55.791 56.100 0.074 0.000 0.988 223 R CB 1.610 31.948 30.300 0.064 0.000 1.025 223 R HN 0.142 nan 8.270 nan 0.000 0.469 224 V N 3.080 123.047 119.914 0.087 0.000 2.378 224 V HA 0.310 4.430 4.120 -0.000 0.000 0.288 224 V C -0.117 176.011 176.094 0.057 0.000 1.016 224 V CA -0.360 61.988 62.300 0.079 0.000 0.840 224 V CB 1.269 33.149 31.823 0.095 0.000 0.994 224 V HN 1.000 nan 8.190 nan 0.000 0.431 225 S N 2.208 117.924 115.700 0.028 0.000 2.704 225 S HA 0.636 5.106 4.470 -0.000 0.000 0.296 225 S C -0.162 174.412 174.600 -0.042 0.000 1.138 225 S CA -0.381 57.826 58.200 0.011 0.000 0.875 225 S CB 1.718 64.945 63.200 0.045 0.000 1.151 225 S HN 0.742 nan 8.310 nan 0.000 0.500 226 D N -0.282 120.093 120.400 -0.043 0.000 2.701 226 D HA -0.137 4.503 4.640 -0.000 0.000 0.235 226 D C -0.481 175.735 176.300 -0.141 0.000 1.155 226 D CA 0.560 54.514 54.000 -0.077 0.000 0.649 226 D CB -1.449 39.307 40.800 -0.072 0.000 1.050 226 D HN 0.569 nan 8.370 nan 0.000 0.425 227 V N 1.147 120.962 119.914 -0.164 0.000 2.508 227 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 227 V C -1.365 174.565 176.094 -0.272 0.000 1.041 227 V CA -1.061 61.069 62.300 -0.283 0.000 1.016 227 V CB 0.943 32.525 31.823 -0.403 0.000 0.984 227 V HN 0.223 nan 8.190 nan 0.000 0.478 228 P HA 0.006 nan 4.420 nan 0.000 0.261 228 P C 0.666 177.877 177.300 -0.149 0.000 1.165 228 P CA 0.405 63.345 63.100 -0.266 0.000 0.759 228 P CB 0.463 31.887 31.700 -0.460 0.000 0.772 229 E N 0.660 120.816 120.200 -0.074 0.000 2.415 229 E HA 0.019 4.369 4.350 -0.000 0.000 0.197 229 E C 0.762 177.371 176.600 0.015 0.000 1.007 229 E CA 0.362 56.744 56.400 -0.030 0.000 0.890 229 E CB -0.362 29.326 29.700 -0.020 0.000 0.891 229 E HN 0.494 nan 8.360 nan 0.000 0.496 230 N N 1.537 120.257 118.700 0.034 0.000 2.321 230 N HA 0.094 4.834 4.740 -0.000 0.000 0.242 230 N C -0.764 174.802 175.510 0.094 0.000 1.141 230 N CA 0.078 53.164 53.050 0.059 0.000 0.864 230 N CB 0.427 38.943 38.487 0.048 0.000 1.100 230 N HN 0.289 nan 8.380 nan 0.000 0.510 231 D N 0.805 121.280 120.400 0.124 0.000 2.312 231 D HA 0.195 4.835 4.640 -0.000 0.000 0.248 231 D C 0.880 177.269 176.300 0.148 0.000 1.086 231 D CA -0.087 54.014 54.000 0.169 0.000 0.948 231 D CB 1.609 42.556 40.800 0.245 0.000 1.162 231 D HN -0.074 nan 8.370 nan 0.000 0.446 232 R N 0.810 121.399 120.500 0.147 0.000 2.738 232 R HA 0.212 4.552 4.340 -0.000 0.000 0.268 232 R C -1.979 174.421 176.300 0.168 0.000 1.062 232 R CA -1.059 55.115 56.100 0.123 0.000 1.158 232 R CB -0.346 30.009 30.300 0.091 0.000 1.046 232 R HN 0.159 nan 8.270 nan 0.000 0.493 233 P HA -0.126 nan 4.420 nan 0.000 0.261 233 P C -0.260 177.149 177.300 0.182 0.000 1.183 233 P CA 0.408 63.596 63.100 0.147 0.000 0.761 233 P CB 0.249 31.995 31.700 0.077 0.000 0.785 234 F N 2.959 122.977 119.950 0.114 0.000 2.128 234 F HA 0.117 4.644 4.527 -0.000 0.000 0.295 234 F C 1.830 177.657 175.800 0.044 0.000 1.100 234 F CA 2.252 60.319 58.000 0.112 0.000 1.260 234 F CB -0.257 38.837 39.000 0.156 0.000 1.009 234 F HN 0.507 nan 8.300 nan 0.000 0.476 235 G N -1.144 107.644 108.800 -0.020 0.000 2.260 235 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.179 235 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.179 235 G C -0.045 174.805 174.900 -0.084 0.000 1.002 235 G CA -0.217 44.801 45.100 -0.136 0.000 0.677 235 G HN 0.959 nan 8.290 nan 0.000 0.486 236 C N -0.004 119.326 119.300 0.049 0.000 3.311 236 C HA 0.904 5.364 4.460 -0.000 0.000 0.325 236 C C 0.621 175.637 174.990 0.044 0.000 1.352 236 C CA -0.007 59.034 59.018 0.038 0.000 1.308 236 C CB 1.227 28.959 27.740 -0.013 0.000 1.619 236 C HN 1.596 nan 8.230 nan 0.000 0.469 237 S N 1.027 116.709 115.700 -0.031 0.000 2.614 237 S HA 0.416 4.886 4.470 -0.000 0.000 0.265 237 S C 0.955 175.509 174.600 -0.077 0.000 1.303 237 S CA 0.034 58.181 58.200 -0.088 0.000 1.000 237 S CB 0.967 64.138 63.200 -0.047 0.000 0.935 237 S HN 1.275 nan 8.310 nan 0.000 0.551 238 V N 1.298 121.152 119.914 -0.099 0.000 2.332 238 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 238 V C 2.767 178.885 176.094 0.041 0.000 1.055 238 V CA 2.382 64.679 62.300 -0.005 0.000 1.038 238 V CB -1.261 30.590 31.823 0.048 0.000 0.651 238 V HN 1.058 nan 8.190 nan 0.000 0.450 239 E N 0.276 120.488 120.200 0.021 0.000 2.110 239 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 239 E C 1.194 177.721 176.600 -0.122 0.000 0.988 239 E CA 0.793 57.183 56.400 -0.017 0.000 0.804 239 E CB 0.074 29.771 29.700 -0.005 0.000 0.745 239 E HN 0.759 nan 8.360 nan 0.000 0.458 243 R N -0.339 119.999 120.500 -0.270 0.000 2.075 243 R HA -0.099 4.240 4.340 -0.000 0.000 0.232 243 R C 2.055 178.300 176.300 -0.092 0.000 1.126 243 R CA 1.757 57.651 56.100 -0.344 0.000 0.963 243 R CB -0.435 29.569 30.300 -0.492 0.000 0.858 243 R HN 0.760 nan 8.270 nan 0.000 0.435 244 H N -0.270 118.681 119.070 -0.200 0.000 2.290 244 H HA -0.185 4.371 4.556 -0.001 0.000 0.298 244 H C 1.642 176.866 175.328 -0.175 0.000 1.087 244 H CA 2.179 58.061 56.048 -0.277 0.000 1.291 244 H CB -0.332 29.102 29.762 -0.545 0.000 1.369 244 H HN 0.235 nan 8.280 nan 0.000 0.492 245 W N -0.545 120.758 121.300 0.006 0.000 2.388 245 W HA -0.092 4.567 4.660 -0.001 0.000 0.294 245 W C 2.925 179.430 176.519 -0.024 0.000 1.212 245 W CA 0.575 57.907 57.345 -0.022 0.000 1.271 245 W CB -0.584 28.945 29.460 0.115 0.000 1.126 245 W HN 0.224 nan 8.180 nan 0.000 0.535 246 C N -1.183 118.260 119.300 0.238 0.000 2.413 246 C HA -0.258 4.202 4.460 -0.000 0.000 0.276 246 C C 2.549 177.612 174.990 0.121 0.000 1.236 246 C CA 1.641 60.769 59.018 0.184 0.000 1.735 246 C CB -1.613 26.279 27.740 0.254 0.000 2.031 246 C HN 0.433 nan 8.230 nan 0.000 0.474 247 H N 1.001 120.065 119.070 -0.010 0.000 2.353 247 H HA -0.070 4.486 4.556 -0.000 0.000 0.300 247 H C 2.432 177.728 175.328 -0.053 0.000 1.090 247 H CA 1.648 57.671 56.048 -0.042 0.000 1.327 247 H CB -0.112 29.600 29.762 -0.083 0.000 1.383 247 H HN 0.213 nan 8.280 nan 0.000 0.508 248 R N 0.098 120.518 120.500 -0.133 0.000 2.105 248 R HA -0.014 4.326 4.340 -0.000 0.000 0.239 248 R C 2.176 178.433 176.300 -0.071 0.000 1.135 248 R CA 1.137 57.164 56.100 -0.122 0.000 0.967 248 R CB -0.821 29.480 30.300 0.001 0.000 0.861 248 R HN 0.463 nan 8.270 nan 0.000 0.442 249 A N -0.288 122.520 122.820 -0.020 0.000 2.275 249 A HA 0.297 4.617 4.320 -0.000 0.000 0.212 249 A C 1.290 178.848 177.584 -0.043 0.000 1.201 249 A CA 0.708 52.729 52.037 -0.027 0.000 0.843 249 A CB 0.005 18.998 19.000 -0.012 0.000 0.873 249 A HN 0.397 nan 8.150 nan 0.000 0.492 250 G N -0.442 108.319 108.800 -0.066 0.000 2.198 250 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 250 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 250 G C 0.026 174.927 174.900 0.001 0.000 1.025 250 G CA 0.514 45.585 45.100 -0.049 0.000 0.769 250 G HN 0.490 nan 8.290 nan 0.000 0.507 251 I N 0.994 121.582 120.570 0.031 0.000 2.353 251 I HA 0.542 4.712 4.170 -0.000 0.000 0.293 251 I C 1.052 177.227 176.117 0.097 0.000 0.992 251 I CA -0.520 60.813 61.300 0.055 0.000 1.268 251 I CB 1.651 39.689 38.000 0.063 0.000 1.387 251 I HN 0.282 nan 8.210 nan 0.000 0.478 252 A N 6.607 129.476 122.820 0.081 0.000 2.492 252 A HA 0.149 4.469 4.320 -0.000 0.000 0.254 252 A C -0.588 177.076 177.584 0.133 0.000 1.091 252 A CA 0.068 52.165 52.037 0.100 0.000 0.768 252 A CB -0.194 18.837 19.000 0.052 0.000 1.028 252 A HN 0.569 nan 8.150 nan 0.000 0.498 253 F N 3.739 123.715 119.950 0.043 0.000 2.390 253 F HA 0.389 4.916 4.527 -0.000 0.000 0.361 253 F C 0.624 176.442 175.800 0.029 0.000 1.124 253 F CA -0.559 57.466 58.000 0.042 0.000 1.149 253 F CB 0.627 39.657 39.000 0.050 0.000 1.160 253 F HN 0.513 nan 8.300 nan 0.000 0.501 254 L N 5.281 126.253 121.223 -0.419 0.000 2.416 254 L HA 0.390 4.730 4.340 -0.000 0.000 0.216 254 L C 1.278 177.975 176.870 -0.288 0.000 1.098 254 L CA 0.584 55.274 54.840 -0.251 0.000 0.840 254 L CB -0.664 41.283 42.059 -0.187 0.000 0.981 254 L HN 0.898 nan 8.230 nan 0.000 0.462 255 G N -0.171 108.270 108.800 -0.598 0.000 2.260 255 G HA2 -0.066 3.893 3.960 -0.000 0.000 0.250 255 G HA3 -0.066 3.893 3.960 -0.000 0.000 0.250 255 G C -0.489 174.215 174.900 -0.327 0.000 1.340 255 G CA -0.238 44.683 45.100 -0.299 0.000 1.056 255 G HN 0.049 nan 8.290 nan 0.000 0.471 256 T N -1.452 113.034 114.554 -0.113 0.000 2.936 256 T HA 0.923 5.273 4.350 -0.000 0.000 0.282 256 T C 0.171 174.823 174.700 -0.079 0.000 1.003 256 T CA 0.564 62.628 62.100 -0.061 0.000 1.005 256 T CB 1.750 70.624 68.868 0.009 0.000 1.097 256 T HN 2.313 nan 8.240 nan 0.000 0.532 257 A N 0.279 123.064 122.820 -0.059 0.000 2.475 257 A HA 0.599 4.919 4.320 -0.000 0.000 0.301 257 A C -0.645 176.909 177.584 -0.050 0.000 1.059 257 A CA -0.750 51.245 52.037 -0.071 0.000 0.710 257 A CB 1.647 20.587 19.000 -0.100 0.000 1.288 257 A HN 0.785 nan 8.150 nan 0.000 0.408 258 D N 1.961 122.328 120.400 -0.055 0.000 2.896 258 D HA 0.377 5.017 4.640 -0.000 0.000 0.240 258 D C -0.202 176.066 176.300 -0.053 0.000 1.193 258 D CA 0.206 54.182 54.000 -0.040 0.000 0.983 258 D CB -0.644 40.137 40.800 -0.032 0.000 1.074 258 D HN 0.538 nan 8.370 nan 0.000 0.496 259 I N -2.258 118.278 120.570 -0.056 0.000 2.865 259 I HA 0.955 5.125 4.170 -0.000 0.000 0.302 259 I C -0.027 176.081 176.117 -0.014 0.000 1.140 259 I CA -0.857 60.409 61.300 -0.057 0.000 1.021 259 I CB 2.536 40.435 38.000 -0.168 0.000 1.233 259 I HN 0.094 nan 8.210 nan 0.000 0.427 260 G N 1.714 110.503 108.800 -0.018 0.000 2.321 260 G HA2 0.212 4.172 3.960 -0.000 0.000 0.298 260 G HA3 0.212 4.172 3.960 -0.000 0.000 0.298 260 G C -1.841 173.042 174.900 -0.028 0.000 1.385 260 G CA -0.985 44.142 45.100 0.045 0.000 0.856 260 G HN 0.837 nan 8.290 nan 0.000 0.584 261 H N 1.155 120.253 119.070 0.048 0.000 3.195 261 H HA 0.454 5.010 4.556 -0.000 0.000 0.241 261 H C -0.131 175.236 175.328 0.065 0.000 1.823 261 H CA 1.025 57.143 56.048 0.116 0.000 1.466 261 H CB -0.140 29.727 29.762 0.175 0.000 1.819 261 H HN 0.699 nan 8.280 nan 0.000 0.575 262 D N -2.448 117.975 120.400 0.038 0.000 2.692 262 D HA 0.051 4.691 4.640 -0.000 0.000 0.290 262 D C 0.716 177.014 176.300 -0.004 0.000 1.281 262 D CA -0.699 53.326 54.000 0.041 0.000 0.804 262 D CB 0.489 41.315 40.800 0.042 0.000 1.331 262 D HN -0.018 nan 8.370 nan 0.000 0.432 263 V N -2.595 117.333 119.914 0.022 0.000 3.141 263 V HA 0.058 4.178 4.120 -0.000 0.000 0.265 263 V C 0.349 176.445 176.094 0.003 0.000 1.126 263 V CA 1.316 63.629 62.300 0.021 0.000 1.141 263 V CB -0.558 31.290 31.823 0.042 0.000 0.743 263 V HN 0.499 nan 8.190 nan 0.000 0.492 264 D N 0.574 120.970 120.400 -0.006 0.000 2.339 264 D HA 0.093 4.733 4.640 -0.000 0.000 0.217 264 D C 0.629 176.908 176.300 -0.034 0.000 1.050 264 D CA 0.113 54.107 54.000 -0.009 0.000 0.856 264 D CB -0.371 40.431 40.800 0.002 0.000 0.922 264 D HN 0.523 nan 8.370 nan 0.000 0.518 265 N N 2.306 120.962 118.700 -0.073 0.000 2.414 265 N HA -0.084 4.656 4.740 -0.000 0.000 0.268 265 N C 0.046 175.505 175.510 -0.085 0.000 1.286 265 N CA 0.243 53.224 53.050 -0.115 0.000 0.896 265 N CB 0.334 38.649 38.487 -0.287 0.000 1.093 265 N HN -0.122 nan 8.380 nan 0.000 0.480 266 R N 2.999 123.469 120.500 -0.049 0.000 2.553 266 R HA 0.416 4.756 4.340 -0.000 0.000 0.263 266 R C 0.207 176.479 176.300 -0.046 0.000 1.066 266 R CA -0.764 55.304 56.100 -0.054 0.000 1.135 266 R CB 0.504 30.773 30.300 -0.052 0.000 1.148 266 R HN 0.535 nan 8.270 nan 0.000 0.558 267 I N 0.987 121.478 120.570 -0.132 0.000 2.365 267 I HA 0.147 4.317 4.170 -0.000 0.000 0.291 267 I C -0.204 175.773 176.117 -0.234 0.000 1.004 267 I CA -0.484 60.658 61.300 -0.263 0.000 1.311 267 I CB 1.324 38.980 38.000 -0.574 0.000 1.401 267 I HN 0.008 nan 8.210 nan 0.000 0.491 268 V N 8.147 127.966 119.914 -0.158 0.000 2.385 268 V HA 0.275 4.395 4.120 -0.000 0.000 0.277 268 V C -2.401 173.658 176.094 -0.058 0.000 1.012 268 V CA -1.711 60.517 62.300 -0.120 0.000 0.832 268 V CB 1.166 32.912 31.823 -0.130 0.000 1.028 268 V HN 0.566 nan 8.190 nan 0.000 0.436 269 P HA 0.206 nan 4.420 nan 0.000 0.271 269 P C -0.515 176.840 177.300 0.091 0.000 1.216 269 P CA -0.151 62.937 63.100 -0.020 0.000 0.771 269 P CB 0.290 32.005 31.700 0.025 0.000 0.864 270 F N 3.011 122.786 119.950 -0.293 0.000 2.467 270 F HA 0.483 5.010 4.527 -0.000 0.000 0.362 270 F C 1.542 177.019 175.800 -0.537 0.000 1.090 270 F CA 0.413 58.085 58.000 -0.547 0.000 1.202 270 F CB -0.572 37.874 39.000 -0.922 0.000 1.113 270 F HN 0.635 nan 8.300 nan 0.000 0.541 271 G N 0.000 108.684 108.800 -0.193 0.000 5.446 271 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 271 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 271 G CA 0.000 45.124 45.100 0.040 0.000 0.502 271 G HN 0.000 nan 8.290 nan 0.000 0.925