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 1k2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRLDGKTALI TGSARGIGRA FAEAYVREGA RVAIADINLE AARATAAEIG DATA SEQUENCE PAACAIALDV TDQASIDRCV AELLDRWGSI DILVNNAALF DLAPIVEITR DATA SEQUENCE ESYDRLFAIN VSGTLFMMQA VARAMIAGGR GGKIINMASQ AGRRGEALVG DATA SEQUENCE VYCATKAAVI SLTQSAGLNL IRHGINVNAI APGVVDGEHW DGVDAKFADY DATA SEQUENCE ENLPRGEKKR QVGAAVPFGR MGRAEDLTGM AIFLATPEAD YIVAQTYNVD DATA SEQUENCE GGNWMS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.051 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 2 R N 0.019 120.484 120.500 -0.059 0.000 2.236 2 R HA 0.241 4.580 4.340 -0.001 0.000 0.208 2 R C 0.880 177.108 176.300 -0.120 0.000 1.036 2 R CA 0.924 56.979 56.100 -0.074 0.000 1.001 2 R CB 0.528 30.792 30.300 -0.060 0.000 0.896 2 R HN 0.390 nan 8.270 nan 0.000 0.464 3 L N 0.576 121.713 121.223 -0.144 0.000 3.288 3 L HA 0.206 4.546 4.340 -0.001 0.000 0.293 3 L C -0.279 176.503 176.870 -0.146 0.000 1.294 3 L CA -0.405 54.322 54.840 -0.189 0.000 1.006 3 L CB 0.569 42.443 42.059 -0.310 0.000 1.407 3 L HN 0.017 nan 8.230 nan 0.000 0.592 4 D N 1.680 122.016 120.400 -0.106 0.000 2.487 4 D HA 0.061 4.700 4.640 -0.001 0.000 0.243 4 D C 1.108 177.352 176.300 -0.093 0.000 1.154 4 D CA 1.468 55.416 54.000 -0.086 0.000 0.876 4 D CB 1.159 41.921 40.800 -0.063 0.000 1.161 4 D HN 0.495 nan 8.370 nan 0.000 0.478 5 G N 3.453 112.194 108.800 -0.099 0.000 2.198 5 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 5 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 5 G C 0.080 174.898 174.900 -0.136 0.000 1.042 5 G CA 0.311 45.347 45.100 -0.105 0.000 0.791 5 G HN 0.553 nan 8.290 nan 0.000 0.502 6 K N -0.056 120.241 120.400 -0.171 0.000 2.328 6 K HA 0.683 5.003 4.320 -0.001 0.000 0.246 6 K C 0.093 176.515 176.600 -0.296 0.000 0.955 6 K CA -0.280 55.888 56.287 -0.197 0.000 0.817 6 K CB 1.798 34.195 32.500 -0.171 0.000 1.208 6 K HN 0.285 nan 8.250 nan 0.000 0.432 7 T N -1.397 112.948 114.554 -0.349 0.000 2.797 7 T HA 0.734 5.084 4.350 -0.001 0.000 0.279 7 T C -0.557 173.977 174.700 -0.277 0.000 0.991 7 T CA -0.893 60.830 62.100 -0.628 0.000 0.979 7 T CB 1.572 69.855 68.868 -0.975 0.000 0.943 7 T HN 0.558 nan 8.240 nan 0.000 0.444 8 A N 3.847 126.562 122.820 -0.174 0.000 2.356 8 A HA 0.734 5.054 4.320 -0.001 0.000 0.310 8 A C -0.769 176.986 177.584 0.285 0.000 1.075 8 A CA -0.953 51.169 52.037 0.143 0.000 0.746 8 A CB 1.337 20.540 19.000 0.338 0.000 1.221 8 A HN 1.030 nan 8.150 nan 0.000 0.443 9 L N 3.906 125.302 121.223 0.288 0.000 2.287 9 L HA 0.665 5.005 4.340 -0.001 0.000 0.287 9 L C -1.366 175.592 176.870 0.147 0.000 1.022 9 L CA -0.662 54.334 54.840 0.260 0.000 0.814 9 L CB 0.630 42.819 42.059 0.215 0.000 1.217 9 L HN 0.663 nan 8.230 nan 0.000 0.420 10 I N 4.309 124.946 120.570 0.111 0.000 2.410 10 I HA 0.223 4.393 4.170 -0.001 0.000 0.286 10 I C 0.366 176.510 176.117 0.045 0.000 1.009 10 I CA -0.527 60.809 61.300 0.060 0.000 1.111 10 I CB 2.103 40.115 38.000 0.022 0.000 1.262 10 I HN 0.555 nan 8.210 nan 0.000 0.443 11 T N 1.630 116.206 114.554 0.037 0.000 2.907 11 T HA 0.428 4.778 4.350 -0.001 0.000 0.298 11 T C 1.086 175.786 174.700 0.000 0.000 1.017 11 T CA 0.175 62.287 62.100 0.020 0.000 1.118 11 T CB 1.443 70.323 68.868 0.021 0.000 0.948 11 T HN 1.060 nan 8.240 nan 0.000 0.531 12 G N 2.083 110.878 108.800 -0.007 0.000 2.305 12 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.287 12 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.287 12 G C 0.524 175.399 174.900 -0.042 0.000 1.036 12 G CA 0.340 45.426 45.100 -0.024 0.000 0.887 12 G HN 1.669 nan 8.290 nan 0.000 0.505 13 S N -1.844 113.838 115.700 -0.030 0.000 2.614 13 S HA 0.597 5.066 4.470 -0.001 0.000 0.230 13 S C 2.066 176.648 174.600 -0.030 0.000 0.952 13 S CA 0.851 59.026 58.200 -0.041 0.000 0.949 13 S CB 0.986 64.176 63.200 -0.018 0.000 0.786 13 S HN 1.488 nan 8.310 nan 0.000 0.478 14 A N 1.704 124.508 122.820 -0.025 0.000 1.968 14 A HA 0.228 4.548 4.320 -0.001 0.000 0.217 14 A C 1.253 178.822 177.584 -0.024 0.000 1.169 14 A CA 0.510 52.537 52.037 -0.017 0.000 0.638 14 A CB 0.004 18.996 19.000 -0.013 0.000 0.812 14 A HN 0.576 nan 8.150 nan 0.000 0.446 15 R N -4.128 116.347 120.500 -0.042 0.000 2.846 15 R HA 0.518 4.857 4.340 -0.001 0.000 0.263 15 R C 0.683 176.935 176.300 -0.079 0.000 1.080 15 R CA -0.468 55.604 56.100 -0.047 0.000 0.961 15 R CB 0.555 30.834 30.300 -0.035 0.000 1.231 15 R HN 0.603 nan 8.270 nan 0.000 0.465 16 G N 0.851 109.606 108.800 -0.075 0.000 2.574 16 G HA2 -0.336 3.624 3.960 -0.001 0.000 0.282 16 G HA3 -0.336 3.624 3.960 -0.001 0.000 0.282 16 G C 0.846 175.643 174.900 -0.171 0.000 1.257 16 G CA 0.352 45.389 45.100 -0.106 0.000 0.956 16 G HN 0.571 nan 8.290 nan 0.000 0.560 17 I N 1.602 122.024 120.570 -0.246 0.000 2.264 17 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 17 I C 3.086 178.801 176.117 -0.671 0.000 1.111 17 I CA 1.967 62.994 61.300 -0.454 0.000 1.382 17 I CB -0.824 36.886 38.000 -0.483 0.000 1.060 17 I HN 0.677 nan 8.210 nan 0.000 0.418 18 G N 0.739 109.274 108.800 -0.443 0.000 2.440 18 G HA2 -0.307 3.653 3.960 -0.001 0.000 0.218 18 G HA3 -0.307 3.653 3.960 -0.001 0.000 0.218 18 G C 1.761 176.535 174.900 -0.210 0.000 1.154 18 G CA 0.933 45.834 45.100 -0.332 0.000 0.767 18 G HN 0.327 nan 8.290 nan 0.000 0.552 19 R N 0.591 120.999 120.500 -0.153 0.000 2.081 19 R HA 0.062 4.402 4.340 -0.001 0.000 0.235 19 R C 2.859 179.130 176.300 -0.048 0.000 1.131 19 R CA 1.559 57.616 56.100 -0.071 0.000 0.960 19 R CB -0.473 29.797 30.300 -0.050 0.000 0.856 19 R HN 0.260 nan 8.270 nan 0.000 0.436 20 A N 0.869 123.632 122.820 -0.095 0.000 1.873 20 A HA -0.193 4.126 4.320 -0.001 0.000 0.218 20 A C 2.161 179.826 177.584 0.134 0.000 1.193 20 A CA 1.700 53.731 52.037 -0.009 0.000 0.629 20 A CB -1.123 17.842 19.000 -0.058 0.000 0.826 20 A HN 0.493 nan 8.150 nan 0.000 0.447 21 F N -0.067 119.835 119.950 -0.080 0.000 2.120 21 F HA -0.268 4.259 4.527 -0.001 0.000 0.300 21 F C 2.952 178.623 175.800 -0.214 0.000 1.095 21 F CA 0.486 58.374 58.000 -0.187 0.000 1.249 21 F CB -0.292 38.505 39.000 -0.339 0.000 0.995 21 F HN 0.354 nan 8.300 nan 0.000 0.480 22 A N 0.434 123.284 122.820 0.049 0.000 1.865 22 A HA -0.228 4.092 4.320 -0.001 0.000 0.217 22 A C 1.971 179.625 177.584 0.116 0.000 1.191 22 A CA 1.904 53.971 52.037 0.050 0.000 0.623 22 A CB -0.863 18.162 19.000 0.042 0.000 0.826 22 A HN 0.412 nan 8.150 nan 0.000 0.444 23 E N -0.319 119.941 120.200 0.100 0.000 2.058 23 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 23 E C 2.365 179.047 176.600 0.136 0.000 0.997 23 E CA 1.031 57.491 56.400 0.100 0.000 0.801 23 E CB -0.335 29.409 29.700 0.074 0.000 0.746 23 E HN 0.617 nan 8.360 nan 0.000 0.450 24 A N 0.854 123.781 122.820 0.179 0.000 1.883 24 A HA -0.211 4.109 4.320 -0.001 0.000 0.217 24 A C 1.959 179.702 177.584 0.265 0.000 1.186 24 A CA 1.392 53.554 52.037 0.209 0.000 0.624 24 A CB -0.847 18.304 19.000 0.252 0.000 0.822 24 A HN 0.242 nan 8.150 nan 0.000 0.444 25 Y N 0.020 120.351 120.300 0.052 0.000 2.165 25 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 25 Y C 2.726 178.628 175.900 0.003 0.000 1.155 25 Y CA 1.013 59.123 58.100 0.017 0.000 1.164 25 Y CB -0.931 37.542 38.460 0.022 0.000 0.978 25 Y HN 0.095 nan 8.280 nan 0.000 0.513 26 V N -0.048 119.976 119.914 0.183 0.000 2.343 26 V HA -0.287 3.833 4.120 -0.001 0.000 0.247 26 V C 2.517 178.644 176.094 0.055 0.000 1.051 26 V CA 1.940 64.295 62.300 0.091 0.000 1.036 26 V CB -0.563 31.311 31.823 0.085 0.000 0.654 26 V HN 0.289 nan 8.190 nan 0.000 0.451 27 R N 0.021 120.563 120.500 0.069 0.000 2.159 27 R HA -0.146 4.194 4.340 -0.001 0.000 0.237 27 R C 1.592 177.904 176.300 0.020 0.000 1.131 27 R CA 1.084 57.212 56.100 0.045 0.000 0.982 27 R CB -0.007 30.328 30.300 0.057 0.000 0.868 27 R HN 0.489 nan 8.270 nan 0.000 0.453 28 E N -0.714 119.490 120.200 0.007 0.000 2.403 28 E HA 0.073 4.423 4.350 -0.001 0.000 0.188 28 E C 0.544 177.110 176.600 -0.057 0.000 1.056 28 E CA 0.500 56.879 56.400 -0.036 0.000 0.892 28 E CB 0.662 30.312 29.700 -0.083 0.000 1.049 28 E HN 0.520 nan 8.360 nan 0.000 0.465 29 G N 1.057 109.835 108.800 -0.037 0.000 2.182 29 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.248 29 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.248 29 G C 0.261 175.116 174.900 -0.076 0.000 1.042 29 G CA 0.263 45.334 45.100 -0.048 0.000 0.775 29 G HN 0.478 nan 8.290 nan 0.000 0.501 30 A N -0.628 122.147 122.820 -0.074 0.000 2.337 30 A HA 0.928 5.248 4.320 -0.001 0.000 0.331 30 A C 0.288 177.814 177.584 -0.097 0.000 1.137 30 A CA -0.714 51.256 52.037 -0.112 0.000 0.807 30 A CB 1.010 19.932 19.000 -0.130 0.000 1.250 30 A HN 0.441 nan 8.150 nan 0.000 0.468 31 R N 0.051 120.424 120.500 -0.211 0.000 2.229 31 R HA 0.490 4.829 4.340 -0.001 0.000 0.328 31 R C -0.291 175.868 176.300 -0.236 0.000 1.009 31 R CA -0.255 55.702 56.100 -0.238 0.000 0.864 31 R CB 1.386 31.414 30.300 -0.454 0.000 1.085 31 R HN 0.688 nan 8.270 nan 0.000 0.453 32 V N -0.393 119.547 119.914 0.043 0.000 2.919 32 V HA 0.928 5.048 4.120 -0.001 0.000 0.316 32 V C -0.468 175.867 176.094 0.402 0.000 1.077 32 V CA -1.116 61.300 62.300 0.193 0.000 0.977 32 V CB 2.019 33.943 31.823 0.168 0.000 1.039 32 V HN 0.752 nan 8.190 nan 0.000 0.441 33 A N 4.665 127.759 122.820 0.456 0.000 2.285 33 A HA 0.750 5.069 4.320 -0.001 0.000 0.310 33 A C -0.354 177.325 177.584 0.159 0.000 1.266 33 A CA -0.602 51.626 52.037 0.317 0.000 0.832 33 A CB 0.448 19.597 19.000 0.249 0.000 1.163 33 A HN 0.774 nan 8.150 nan 0.000 0.499 34 I N 3.201 123.833 120.570 0.104 0.000 2.293 34 I HA 0.219 4.389 4.170 -0.001 0.000 0.299 34 I C 0.908 177.044 176.117 0.032 0.000 1.153 34 I CA 0.279 61.615 61.300 0.059 0.000 1.302 34 I CB -0.382 37.646 38.000 0.046 0.000 1.460 34 I HN 0.651 nan 8.210 nan 0.000 0.552 35 A N 5.182 128.019 122.820 0.028 0.000 2.309 35 A HA 0.623 4.942 4.320 -0.001 0.000 0.298 35 A C -0.348 177.238 177.584 0.003 0.000 1.165 35 A CA -0.233 51.809 52.037 0.010 0.000 0.821 35 A CB 0.891 19.898 19.000 0.012 0.000 1.102 35 A HN 0.660 nan 8.150 nan 0.000 0.500 36 D N 0.682 121.080 120.400 -0.003 0.000 2.648 36 D HA 0.216 4.856 4.640 -0.001 0.000 0.244 36 D C 0.594 176.889 176.300 -0.008 0.000 1.244 36 D CA -0.577 53.420 54.000 -0.006 0.000 0.772 36 D CB 1.022 41.818 40.800 -0.007 0.000 1.379 36 D HN 0.276 nan 8.370 nan 0.000 0.428 37 I N 1.108 121.673 120.570 -0.008 0.000 2.546 37 I HA 0.009 4.179 4.170 -0.001 0.000 0.255 37 I C 0.137 176.248 176.117 -0.009 0.000 1.163 37 I CA 0.735 62.030 61.300 -0.008 0.000 1.457 37 I CB 0.044 38.039 38.000 -0.008 0.000 1.092 37 I HN 0.308 nan 8.210 nan 0.000 0.434 38 N N 1.087 119.783 118.700 -0.008 0.000 2.527 38 N HA 0.044 4.784 4.740 -0.001 0.000 0.236 38 N C 0.510 176.016 175.510 -0.006 0.000 0.999 38 N CA -0.258 52.788 53.050 -0.007 0.000 0.935 38 N CB 1.001 39.485 38.487 -0.006 0.000 1.132 38 N HN 0.119 nan 8.380 nan 0.000 0.511 39 L N 3.195 124.414 121.223 -0.007 0.000 2.261 39 L HA -0.049 4.291 4.340 -0.001 0.000 0.216 39 L C 1.555 178.423 176.870 -0.004 0.000 1.114 39 L CA 1.709 56.545 54.840 -0.007 0.000 0.777 39 L CB -0.388 41.666 42.059 -0.009 0.000 0.910 39 L HN 0.660 nan 8.230 nan 0.000 0.440 40 E N -0.545 119.653 120.200 -0.003 0.000 2.017 40 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 40 E C 2.197 178.798 176.600 0.001 0.000 0.997 40 E CA 1.292 57.692 56.400 -0.001 0.000 0.804 40 E CB -0.364 29.335 29.700 -0.001 0.000 0.757 40 E HN 0.620 nan 8.360 nan 0.000 0.448 41 A N 1.480 124.300 122.820 -0.001 0.000 1.940 41 A HA -0.156 4.163 4.320 -0.001 0.000 0.219 41 A C 2.369 179.955 177.584 0.002 0.000 1.176 41 A CA 1.808 53.845 52.037 0.000 0.000 0.631 41 A CB -0.702 18.297 19.000 -0.003 0.000 0.814 41 A HN 0.307 nan 8.150 nan 0.000 0.446 42 A N 0.038 122.859 122.820 0.001 0.000 1.851 42 A HA -0.204 4.115 4.320 -0.001 0.000 0.216 42 A C 2.250 179.841 177.584 0.010 0.000 1.195 42 A CA 1.588 53.628 52.037 0.005 0.000 0.622 42 A CB -0.570 18.432 19.000 0.002 0.000 0.831 42 A HN 0.527 nan 8.150 nan 0.000 0.444 43 R N -0.533 119.972 120.500 0.008 0.000 2.105 43 R HA -0.147 4.193 4.340 -0.001 0.000 0.239 43 R C 2.470 178.778 176.300 0.013 0.000 1.135 43 R CA 1.281 57.388 56.100 0.011 0.000 0.967 43 R CB -0.663 29.641 30.300 0.007 0.000 0.861 43 R HN 0.549 nan 8.270 nan 0.000 0.442 44 A N 0.699 123.525 122.820 0.010 0.000 1.865 44 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 44 A C 2.285 179.878 177.584 0.014 0.000 1.191 44 A CA 2.089 54.132 52.037 0.011 0.000 0.623 44 A CB -0.908 18.097 19.000 0.008 0.000 0.826 44 A HN 0.281 nan 8.150 nan 0.000 0.444 45 T N 0.244 114.807 114.554 0.014 0.000 2.777 45 T HA 0.016 4.366 4.350 -0.001 0.000 0.266 45 T C 2.227 176.943 174.700 0.026 0.000 1.040 45 T CA 1.561 63.671 62.100 0.017 0.000 1.141 45 T CB -0.487 68.388 68.868 0.013 0.000 0.868 45 T HN 0.601 nan 8.240 nan 0.000 0.444 46 A N 1.460 124.299 122.820 0.030 0.000 1.908 46 A HA 0.109 4.429 4.320 -0.001 0.000 0.218 46 A C 2.596 180.204 177.584 0.040 0.000 1.181 46 A CA 1.872 53.935 52.037 0.042 0.000 0.627 46 A CB -1.017 18.010 19.000 0.044 0.000 0.818 46 A HN 0.514 nan 8.150 nan 0.000 0.445 47 A N -0.846 121.993 122.820 0.031 0.000 2.014 47 A HA -0.070 4.249 4.320 -0.001 0.000 0.218 47 A C 1.932 179.532 177.584 0.027 0.000 1.163 47 A CA 1.580 53.634 52.037 0.028 0.000 0.652 47 A CB -0.377 18.636 19.000 0.022 0.000 0.808 47 A HN 0.636 nan 8.150 nan 0.000 0.449 48 E N -0.361 119.855 120.200 0.025 0.000 2.152 48 E HA -0.050 4.300 4.350 -0.001 0.000 0.192 48 E C 1.678 178.294 176.600 0.028 0.000 0.983 48 E CA 0.776 57.191 56.400 0.024 0.000 0.818 48 E CB -0.099 29.613 29.700 0.020 0.000 0.758 48 E HN 0.693 nan 8.360 nan 0.000 0.467 49 I N -0.433 120.157 120.570 0.034 0.000 2.480 49 I HA 0.123 4.292 4.170 -0.001 0.000 0.251 49 I C 1.210 177.351 176.117 0.041 0.000 1.124 49 I CA 0.663 61.987 61.300 0.041 0.000 1.444 49 I CB 0.262 38.292 38.000 0.050 0.000 1.098 49 I HN 0.210 nan 8.210 nan 0.000 0.428 50 G N 0.284 109.109 108.800 0.042 0.000 2.343 50 G HA2 -0.075 3.885 3.960 -0.001 0.000 0.465 50 G HA3 -0.075 3.885 3.960 -0.001 0.000 0.465 50 G C -2.530 172.399 174.900 0.048 0.000 1.282 50 G CA -0.722 44.402 45.100 0.040 0.000 0.996 50 G HN -0.194 nan 8.290 nan 0.000 0.521 51 P HA 0.109 nan 4.420 nan 0.000 0.225 51 P C 1.752 179.091 177.300 0.064 0.000 1.148 51 P CA 2.086 65.216 63.100 0.051 0.000 0.779 51 P CB 0.129 31.853 31.700 0.039 0.000 0.780 52 A N -1.164 121.692 122.820 0.059 0.000 2.169 52 A HA 0.398 4.718 4.320 -0.001 0.000 0.212 52 A C 1.220 178.863 177.584 0.098 0.000 1.153 52 A CA 0.641 52.714 52.037 0.060 0.000 0.756 52 A CB -0.497 18.526 19.000 0.038 0.000 0.813 52 A HN 0.237 nan 8.150 nan 0.000 0.471 53 A N -0.668 122.215 122.820 0.106 0.000 2.350 53 A HA 0.604 4.923 4.320 -0.001 0.000 0.324 53 A C -0.172 177.491 177.584 0.132 0.000 1.118 53 A CA -0.074 52.043 52.037 0.133 0.000 0.783 53 A CB 0.574 19.634 19.000 0.101 0.000 1.236 53 A HN 1.045 nan 8.150 nan 0.000 0.457 54 C N 0.287 119.682 119.300 0.157 0.000 2.797 54 C HA 0.946 5.406 4.460 -0.001 0.000 0.306 54 C C 0.364 175.394 174.990 0.067 0.000 1.207 54 C CA -0.386 58.694 59.018 0.103 0.000 1.507 54 C CB 0.714 28.517 27.740 0.105 0.000 2.028 54 C HN 1.469 nan 8.230 nan 0.000 0.475 55 A N 2.088 124.926 122.820 0.030 0.000 2.279 55 A HA 0.916 5.236 4.320 -0.001 0.000 0.303 55 A C -0.645 176.929 177.584 -0.018 0.000 1.108 55 A CA -0.661 51.383 52.037 0.012 0.000 0.830 55 A CB 0.665 19.670 19.000 0.009 0.000 1.106 55 A HN 1.629 nan 8.150 nan 0.000 0.493 56 I N -0.425 120.132 120.570 -0.022 0.000 2.752 56 I HA 0.526 4.696 4.170 -0.001 0.000 0.290 56 I C -0.237 175.863 176.117 -0.029 0.000 1.507 56 I CA -0.547 60.728 61.300 -0.041 0.000 1.038 56 I CB 1.586 39.541 38.000 -0.075 0.000 1.390 56 I HN 0.882 nan 8.210 nan 0.000 0.435 57 A N 6.712 129.515 122.820 -0.029 0.000 2.401 57 A HA 0.677 4.997 4.320 -0.001 0.000 0.259 57 A C -1.182 176.388 177.584 -0.022 0.000 1.103 57 A CA -0.086 51.938 52.037 -0.022 0.000 0.789 57 A CB 0.780 19.768 19.000 -0.021 0.000 1.035 57 A HN 0.690 nan 8.150 nan 0.000 0.491 58 L N 2.068 123.282 121.223 -0.015 0.000 2.543 58 L HA 0.499 4.838 4.340 -0.001 0.000 0.265 58 L C -1.597 175.269 176.870 -0.007 0.000 0.945 58 L CA -0.218 54.615 54.840 -0.012 0.000 0.869 58 L CB 2.313 44.368 42.059 -0.008 0.000 1.294 58 L HN 0.680 nan 8.230 nan 0.000 0.405 59 D N 3.728 124.124 120.400 -0.006 0.000 2.446 59 D HA 0.189 4.828 4.640 -0.001 0.000 0.251 59 D C 1.117 177.418 176.300 0.003 0.000 1.137 59 D CA -0.139 53.859 54.000 -0.004 0.000 0.890 59 D CB 1.652 42.447 40.800 -0.009 0.000 1.071 59 D HN 0.483 nan 8.370 nan 0.000 0.528 60 V N 2.154 122.076 119.914 0.013 0.000 2.982 60 V HA -0.161 3.958 4.120 -0.001 0.000 0.265 60 V C 1.805 177.923 176.094 0.040 0.000 1.122 60 V CA 2.145 64.463 62.300 0.031 0.000 1.143 60 V CB -1.491 30.352 31.823 0.035 0.000 0.726 60 V HN 0.606 nan 8.190 nan 0.000 0.507 61 T N -2.884 111.682 114.554 0.019 0.000 3.100 61 T HA 0.107 4.456 4.350 -0.001 0.000 0.253 61 T C 0.399 175.088 174.700 -0.019 0.000 1.118 61 T CA 0.608 62.716 62.100 0.014 0.000 1.058 61 T CB -0.347 68.525 68.868 0.007 0.000 0.953 61 T HN 0.594 nan 8.240 nan 0.000 0.515 62 D N 0.522 120.909 120.400 -0.023 0.000 2.414 62 D HA 0.324 4.964 4.640 -0.001 0.000 0.232 62 D C 1.092 177.360 176.300 -0.053 0.000 1.070 62 D CA -0.547 53.427 54.000 -0.044 0.000 0.839 62 D CB 1.763 42.543 40.800 -0.032 0.000 1.079 62 D HN -0.077 nan 8.370 nan 0.000 0.521 63 Q N 3.613 123.357 119.800 -0.094 0.000 2.112 63 Q HA -0.194 4.145 4.340 -0.001 0.000 0.206 63 Q C 1.665 177.632 176.000 -0.056 0.000 0.987 63 Q CA 2.314 58.059 55.803 -0.097 0.000 0.858 63 Q CB -0.257 28.390 28.738 -0.152 0.000 0.905 63 Q HN 0.631 nan 8.270 nan 0.000 0.420 64 A N -0.733 122.056 122.820 -0.052 0.000 1.877 64 A HA -0.199 4.121 4.320 -0.001 0.000 0.216 64 A C 2.310 179.876 177.584 -0.030 0.000 1.186 64 A CA 1.973 53.987 52.037 -0.038 0.000 0.620 64 A CB -1.210 17.768 19.000 -0.036 0.000 0.822 64 A HN 0.451 nan 8.150 nan 0.000 0.443 65 S N -0.702 114.981 115.700 -0.028 0.000 2.382 65 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 65 S C 1.883 176.472 174.600 -0.019 0.000 1.027 65 S CA 1.320 59.506 58.200 -0.023 0.000 0.991 65 S CB -0.529 62.659 63.200 -0.019 0.000 0.823 65 S HN 0.479 nan 8.310 nan 0.000 0.469 66 I N 1.414 121.977 120.570 -0.013 0.000 2.163 66 I HA -0.163 4.007 4.170 -0.001 0.000 0.240 66 I C 2.072 178.186 176.117 -0.005 0.000 1.081 66 I CA 1.467 62.768 61.300 0.001 0.000 1.353 66 I CB -0.395 37.619 38.000 0.022 0.000 1.054 66 I HN 0.274 nan 8.210 nan 0.000 0.407 67 D N 0.480 120.874 120.400 -0.011 0.000 2.178 67 D HA -0.148 4.492 4.640 -0.001 0.000 0.201 67 D C 2.287 178.574 176.300 -0.022 0.000 0.980 67 D CA 1.005 54.997 54.000 -0.013 0.000 0.842 67 D CB -0.217 40.573 40.800 -0.016 0.000 0.948 67 D HN 0.306 nan 8.370 nan 0.000 0.472 68 R N 0.238 120.722 120.500 -0.027 0.000 2.062 68 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 68 R C 2.550 178.822 176.300 -0.047 0.000 1.136 68 R CA 1.042 57.120 56.100 -0.036 0.000 0.948 68 R CB -0.809 29.470 30.300 -0.035 0.000 0.845 68 R HN 0.232 nan 8.270 nan 0.000 0.430 69 C N 0.526 119.799 119.300 -0.045 0.000 2.376 69 C HA -0.139 4.320 4.460 -0.001 0.000 0.275 69 C C 2.647 177.592 174.990 -0.076 0.000 1.200 69 C CA 1.113 60.094 59.018 -0.061 0.000 1.756 69 C CB -0.892 26.824 27.740 -0.040 0.000 2.050 69 C HN 0.315 nan 8.230 nan 0.000 0.460 70 V N 1.560 121.447 119.914 -0.046 0.000 2.343 70 V HA -0.130 3.990 4.120 -0.001 0.000 0.247 70 V C 2.976 179.040 176.094 -0.050 0.000 1.051 70 V CA 2.300 64.578 62.300 -0.037 0.000 1.036 70 V CB -1.373 30.446 31.823 -0.007 0.000 0.654 70 V HN 0.743 nan 8.190 nan 0.000 0.451 71 A N -0.463 122.330 122.820 -0.045 0.000 1.933 71 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 71 A C 2.270 179.812 177.584 -0.069 0.000 1.175 71 A CA 2.052 54.063 52.037 -0.044 0.000 0.628 71 A CB -0.482 18.497 19.000 -0.034 0.000 0.814 71 A HN 0.644 nan 8.150 nan 0.000 0.444 72 E N -0.127 120.016 120.200 -0.094 0.000 2.047 72 E HA -0.139 4.210 4.350 -0.001 0.000 0.191 72 E C 1.907 178.384 176.600 -0.205 0.000 0.987 72 E CA 1.085 57.409 56.400 -0.127 0.000 0.799 72 E CB -0.219 29.404 29.700 -0.127 0.000 0.752 72 E HN 0.611 nan 8.360 nan 0.000 0.449 73 L N 0.667 121.723 121.223 -0.278 0.000 2.131 73 L HA -0.166 4.174 4.340 -0.001 0.000 0.210 73 L C 2.557 179.258 176.870 -0.281 0.000 1.092 73 L CA 0.619 55.157 54.840 -0.503 0.000 0.759 73 L CB -0.297 41.420 42.059 -0.570 0.000 0.903 73 L HN 0.280 nan 8.230 nan 0.000 0.435 74 L N -0.364 120.793 121.223 -0.109 0.000 2.131 74 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 74 L C 2.024 178.894 176.870 0.000 0.000 1.092 74 L CA 1.087 55.924 54.840 -0.005 0.000 0.759 74 L CB -0.423 41.637 42.059 0.002 0.000 0.903 74 L HN 0.343 nan 8.230 nan 0.000 0.435 75 D N -0.651 119.721 120.400 -0.046 0.000 2.213 75 D HA -0.065 4.574 4.640 -0.001 0.000 0.205 75 D C 2.274 178.562 176.300 -0.021 0.000 0.961 75 D CA 0.718 54.703 54.000 -0.025 0.000 0.853 75 D CB 0.043 40.821 40.800 -0.037 0.000 0.967 75 D HN 0.286 nan 8.370 nan 0.000 0.496 76 R N -0.364 120.079 120.500 -0.096 0.000 2.119 76 R HA -0.024 4.315 4.340 -0.001 0.000 0.222 76 R C 1.617 177.993 176.300 0.128 0.000 1.088 76 R CA 0.722 56.771 56.100 -0.084 0.000 0.984 76 R CB 0.110 30.228 30.300 -0.303 0.000 0.884 76 R HN 0.260 nan 8.270 nan 0.000 0.447 77 W N -1.165 120.141 121.300 0.010 0.000 2.871 77 W HA 0.348 5.008 4.660 -0.001 0.000 0.267 77 W C 1.343 177.867 176.519 0.008 0.000 1.180 77 W CA 0.586 57.938 57.345 0.011 0.000 1.463 77 W CB -0.190 29.278 29.460 0.014 0.000 0.966 77 W HN 0.345 nan 8.180 nan 0.000 0.605 78 G N 0.740 109.674 108.800 0.223 0.000 2.217 78 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.246 78 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.246 78 G C 0.223 175.201 174.900 0.130 0.000 0.990 78 G CA 0.669 45.849 45.100 0.133 0.000 0.627 78 G HN 0.681 nan 8.290 nan 0.000 0.522 79 S N -1.234 114.583 115.700 0.196 0.000 2.608 79 S HA 0.594 5.064 4.470 -0.001 0.000 0.285 79 S C -1.076 173.665 174.600 0.235 0.000 1.108 79 S CA -0.602 57.694 58.200 0.158 0.000 0.858 79 S CB 1.088 64.342 63.200 0.089 0.000 1.077 79 S HN 0.940 nan 8.310 nan 0.000 0.450 80 I N 2.854 123.545 120.570 0.201 0.000 2.330 80 I HA 0.352 4.522 4.170 -0.001 0.000 0.289 80 I C 0.052 176.238 176.117 0.114 0.000 1.001 80 I CA -0.707 60.736 61.300 0.238 0.000 1.193 80 I CB 1.316 39.453 38.000 0.229 0.000 1.345 80 I HN 0.712 nan 8.210 nan 0.000 0.461 81 D N 6.073 126.508 120.400 0.059 0.000 2.216 81 D HA 0.218 4.857 4.640 -0.001 0.000 0.208 81 D C 0.505 176.821 176.300 0.026 0.000 0.960 81 D CA 1.330 55.338 54.000 0.013 0.000 0.861 81 D CB 0.816 41.590 40.800 -0.043 0.000 0.985 81 D HN 0.342 nan 8.370 nan 0.000 0.493 82 I N 1.205 121.810 120.570 0.057 0.000 2.582 82 I HA 0.257 4.426 4.170 -0.001 0.000 0.292 82 I C -0.987 175.207 176.117 0.129 0.000 1.066 82 I CA -0.799 60.554 61.300 0.089 0.000 1.053 82 I CB 3.261 41.337 38.000 0.125 0.000 1.241 82 I HN -0.177 nan 8.210 nan 0.000 0.421 83 L N 7.134 128.419 121.223 0.104 0.000 2.381 83 L HA 0.641 4.981 4.340 -0.001 0.000 0.274 83 L C -1.531 175.385 176.870 0.078 0.000 0.988 83 L CA -0.613 54.285 54.840 0.096 0.000 0.824 83 L CB 2.015 44.117 42.059 0.073 0.000 1.263 83 L HN 0.369 nan 8.230 nan 0.000 0.410 84 V N 5.036 124.996 119.914 0.076 0.000 2.325 84 V HA 0.332 4.452 4.120 -0.001 0.000 0.280 84 V C 0.097 176.231 176.094 0.066 0.000 1.016 84 V CA -0.819 61.522 62.300 0.068 0.000 0.818 84 V CB 1.295 33.155 31.823 0.062 0.000 1.019 84 V HN 0.678 nan 8.190 nan 0.000 0.434 85 N N 3.822 122.553 118.700 0.051 0.000 2.549 85 N HA 0.035 4.775 4.740 -0.001 0.000 0.267 85 N C 0.880 176.415 175.510 0.041 0.000 1.182 85 N CA 0.204 53.275 53.050 0.035 0.000 1.019 85 N CB 0.433 38.928 38.487 0.014 0.000 1.380 85 N HN 0.702 nan 8.380 nan 0.000 0.505 86 N N 1.055 119.779 118.700 0.039 0.000 2.388 86 N HA 0.045 4.785 4.740 -0.001 0.000 0.176 86 N C 0.065 175.569 175.510 -0.009 0.000 1.062 86 N CA -0.196 52.866 53.050 0.021 0.000 0.895 86 N CB 0.315 38.800 38.487 -0.004 0.000 1.018 86 N HN 0.397 nan 8.380 nan 0.000 0.456 87 A N 0.361 123.178 122.820 -0.005 0.000 2.548 87 A HA 0.540 4.860 4.320 -0.001 0.000 0.247 87 A C 0.082 177.664 177.584 -0.003 0.000 1.067 87 A CA 0.472 52.504 52.037 -0.009 0.000 0.757 87 A CB -0.379 18.619 19.000 -0.003 0.000 0.996 87 A HN 0.461 nan 8.150 nan 0.000 0.504 88 A N 2.215 125.035 122.820 -0.000 0.000 2.601 88 A HA 0.727 5.047 4.320 -0.001 0.000 0.291 88 A C -1.206 176.402 177.584 0.039 0.000 1.075 88 A CA -0.500 51.554 52.037 0.028 0.000 0.671 88 A CB 0.777 19.815 19.000 0.063 0.000 1.277 88 A HN 0.904 nan 8.150 nan 0.000 0.417 89 L N 0.275 121.546 121.223 0.080 0.000 2.371 89 L HA 0.756 5.096 4.340 -0.001 0.000 0.262 89 L C -1.166 175.793 176.870 0.149 0.000 1.006 89 L CA -0.585 54.299 54.840 0.073 0.000 0.818 89 L CB 2.256 44.332 42.059 0.028 0.000 1.354 89 L HN 0.826 nan 8.230 nan 0.000 0.415 90 F N 1.332 121.207 119.950 -0.125 0.000 2.561 90 F HA 0.698 5.225 4.527 -0.001 0.000 0.321 90 F C -0.924 174.766 175.800 -0.183 0.000 1.065 90 F CA -0.084 57.738 58.000 -0.297 0.000 0.934 90 F CB 1.884 40.580 39.000 -0.507 0.000 1.215 90 F HN 0.397 nan 8.300 nan 0.000 0.471 91 D N 2.518 122.134 120.400 -1.307 0.000 2.728 91 D HA 0.532 5.172 4.640 -0.001 0.000 0.249 91 D C -1.957 173.782 176.300 -0.935 0.000 1.225 91 D CA -0.264 53.261 54.000 -0.793 0.000 0.748 91 D CB 1.957 42.560 40.800 -0.329 0.000 1.326 91 D HN 0.666 nan 8.370 nan 0.000 0.426 92 L N -0.714 120.193 121.223 -0.528 0.000 2.465 92 L HA 1.110 5.449 4.340 -0.001 0.000 0.257 92 L C -1.330 175.363 176.870 -0.295 0.000 0.988 92 L CA -0.798 53.788 54.840 -0.423 0.000 0.827 92 L CB 1.957 43.746 42.059 -0.451 0.000 1.397 92 L HN 0.579 nan 8.230 nan 0.000 0.410 93 A N 1.291 123.909 122.820 -0.338 0.000 2.586 93 A HA 0.773 5.093 4.320 -0.001 0.000 0.298 93 A C -3.193 174.206 177.584 -0.309 0.000 1.013 93 A CA -0.865 50.966 52.037 -0.343 0.000 0.707 93 A CB 0.539 19.471 19.000 -0.113 0.000 1.276 93 A HN 0.538 nan 8.150 nan 0.000 0.414 94 P HA 0.258 nan 4.420 nan 0.000 0.271 94 P C 1.138 178.380 177.300 -0.097 0.000 1.244 94 P CA -0.563 62.420 63.100 -0.194 0.000 0.793 94 P CB 0.412 32.020 31.700 -0.153 0.000 0.984 95 I N 1.168 121.700 120.570 -0.063 0.000 2.091 95 I HA -0.188 3.982 4.170 -0.001 0.000 0.239 95 I C 2.069 178.168 176.117 -0.031 0.000 1.061 95 I CA 2.086 63.363 61.300 -0.038 0.000 1.317 95 I CB -1.667 36.317 38.000 -0.027 0.000 1.031 95 I HN 0.201 nan 8.210 nan 0.000 0.401 96 V N -1.603 118.297 119.914 -0.024 0.000 3.330 96 V HA -0.092 4.028 4.120 -0.001 0.000 0.273 96 V C 1.491 177.581 176.094 -0.007 0.000 1.179 96 V CA 1.361 63.653 62.300 -0.014 0.000 1.174 96 V CB -0.941 30.879 31.823 -0.005 0.000 0.794 96 V HN 0.458 nan 8.190 nan 0.000 0.527 97 E N -0.165 120.029 120.200 -0.010 0.000 2.562 97 E HA 0.400 4.750 4.350 -0.001 0.000 0.214 97 E C 0.383 176.983 176.600 -0.001 0.000 0.979 97 E CA -0.366 56.038 56.400 0.007 0.000 1.002 97 E CB 0.631 30.354 29.700 0.038 0.000 1.048 97 E HN 0.603 nan 8.360 nan 0.000 0.488 98 I N 2.652 123.213 120.570 -0.014 0.000 2.710 98 I HA -0.044 4.125 4.170 -0.001 0.000 0.286 98 I C 0.867 176.986 176.117 0.004 0.000 1.181 98 I CA 0.480 61.777 61.300 -0.005 0.000 1.430 98 I CB 0.526 38.524 38.000 -0.003 0.000 1.367 98 I HN 0.003 nan 8.210 nan 0.000 0.577 99 T N 3.125 117.692 114.554 0.021 0.000 2.940 99 T HA 0.396 4.745 4.350 -0.001 0.000 0.288 99 T C 0.984 175.716 174.700 0.053 0.000 1.033 99 T CA -0.942 61.173 62.100 0.024 0.000 1.033 99 T CB 1.889 70.770 68.868 0.022 0.000 1.079 99 T HN 0.490 nan 8.240 nan 0.000 0.496 100 R N 0.505 121.030 120.500 0.041 0.000 2.189 100 R HA -0.063 4.277 4.340 -0.001 0.000 0.223 100 R C 2.150 178.521 176.300 0.119 0.000 1.092 100 R CA 1.660 57.806 56.100 0.075 0.000 0.989 100 R CB -0.223 30.097 30.300 0.033 0.000 0.876 100 R HN 0.916 nan 8.270 nan 0.000 0.457 101 E N -0.014 120.230 120.200 0.073 0.000 2.107 101 E HA -0.082 4.268 4.350 -0.001 0.000 0.191 101 E C 1.880 178.520 176.600 0.066 0.000 0.982 101 E CA 1.307 57.743 56.400 0.060 0.000 0.809 101 E CB -0.304 29.416 29.700 0.032 0.000 0.756 101 E HN -0.047 nan 8.360 nan 0.000 0.459 102 S N -0.592 115.151 115.700 0.072 0.000 2.345 102 S HA -0.203 4.267 4.470 -0.001 0.000 0.220 102 S C 1.813 176.480 174.600 0.112 0.000 1.031 102 S CA 1.084 59.320 58.200 0.061 0.000 0.996 102 S CB -0.593 62.631 63.200 0.040 0.000 0.882 102 S HN 0.540 nan 8.310 nan 0.000 0.445 103 Y N 2.497 122.830 120.300 0.056 0.000 2.053 103 Y HA -0.207 4.342 4.550 -0.001 0.000 0.277 103 Y C 2.062 178.051 175.900 0.147 0.000 1.159 103 Y CA 2.474 60.643 58.100 0.116 0.000 1.125 103 Y CB -0.912 37.556 38.460 0.013 0.000 0.969 103 Y HN 0.267 nan 8.280 nan 0.000 0.492 104 D N -0.063 120.378 120.400 0.069 0.000 2.133 104 D HA -0.218 4.421 4.640 -0.001 0.000 0.192 104 D C 2.333 178.609 176.300 -0.040 0.000 1.001 104 D CA 1.751 55.741 54.000 -0.016 0.000 0.844 104 D CB -0.382 40.466 40.800 0.080 0.000 0.944 104 D HN 0.388 nan 8.370 nan 0.000 0.447 105 R N -0.138 120.360 120.500 -0.003 0.000 2.057 105 R HA 0.033 4.373 4.340 -0.001 0.000 0.229 105 R C 2.560 178.851 176.300 -0.015 0.000 1.136 105 R CA 0.533 56.631 56.100 -0.003 0.000 0.952 105 R CB -0.196 30.107 30.300 0.004 0.000 0.848 105 R HN 0.175 nan 8.270 nan 0.000 0.430 106 L N -0.488 120.723 121.223 -0.020 0.000 2.046 106 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 106 L C 2.232 179.020 176.870 -0.137 0.000 1.077 106 L CA 1.447 56.252 54.840 -0.059 0.000 0.747 106 L CB -0.532 41.493 42.059 -0.057 0.000 0.896 106 L HN 0.183 nan 8.230 nan 0.000 0.432 107 F N 0.313 120.110 119.950 -0.254 0.000 2.186 107 F HA -0.133 4.393 4.527 -0.001 0.000 0.299 107 F C 2.627 178.339 175.800 -0.146 0.000 1.090 107 F CA 1.149 58.996 58.000 -0.256 0.000 1.307 107 F CB -0.565 38.149 39.000 -0.476 0.000 1.019 107 F HN -0.001 nan 8.300 nan 0.000 0.489 108 A N 0.210 123.054 122.820 0.040 0.000 1.902 108 A HA -0.151 4.169 4.320 -0.001 0.000 0.217 108 A C 2.204 179.806 177.584 0.030 0.000 1.181 108 A CA 1.883 53.944 52.037 0.040 0.000 0.623 108 A CB -0.901 18.110 19.000 0.019 0.000 0.818 108 A HN 0.387 nan 8.150 nan 0.000 0.443 109 I N -0.773 119.796 120.570 -0.002 0.000 2.385 109 I HA -0.117 4.052 4.170 -0.001 0.000 0.244 109 I C 2.089 178.189 176.117 -0.028 0.000 1.089 109 I CA 0.858 62.155 61.300 -0.005 0.000 1.410 109 I CB -0.442 37.554 38.000 -0.007 0.000 1.117 109 I HN 0.210 nan 8.210 nan 0.000 0.429 110 N N 0.802 119.456 118.700 -0.077 0.000 2.058 110 N HA -0.112 4.627 4.740 -0.001 0.000 0.191 110 N C 1.766 177.194 175.510 -0.137 0.000 1.037 110 N CA 1.327 54.304 53.050 -0.122 0.000 0.848 110 N CB -0.545 37.816 38.487 -0.210 0.000 1.021 110 N HN 0.145 nan 8.380 nan 0.000 0.422 111 V N 0.007 119.824 119.914 -0.161 0.000 2.339 111 V HA -0.050 4.070 4.120 -0.001 0.000 0.234 111 V C 2.346 178.422 176.094 -0.030 0.000 1.053 111 V CA 1.491 63.725 62.300 -0.110 0.000 1.042 111 V CB -1.108 30.668 31.823 -0.079 0.000 0.678 111 V HN 0.300 nan 8.190 nan 0.000 0.475 112 S N 0.826 116.559 115.700 0.056 0.000 2.372 112 S HA -0.222 4.248 4.470 -0.001 0.000 0.227 112 S C 2.053 176.767 174.600 0.188 0.000 1.044 112 S CA 2.336 60.639 58.200 0.173 0.000 1.050 112 S CB -0.971 62.375 63.200 0.243 0.000 0.901 112 S HN 0.682 nan 8.310 nan 0.000 0.447 113 G N -0.095 108.769 108.800 0.107 0.000 2.446 113 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 113 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 113 G C 1.553 176.483 174.900 0.051 0.000 1.168 113 G CA 1.525 46.679 45.100 0.090 0.000 0.771 113 G HN 0.571 nan 8.290 nan 0.000 0.551 114 T N 0.921 115.473 114.554 -0.004 0.000 2.746 114 T HA -0.104 4.246 4.350 -0.001 0.000 0.267 114 T C 2.227 176.884 174.700 -0.071 0.000 1.039 114 T CA 1.188 63.269 62.100 -0.032 0.000 1.142 114 T CB -0.246 68.589 68.868 -0.055 0.000 0.866 114 T HN 0.135 nan 8.240 nan 0.000 0.444 115 L N 0.727 121.862 121.223 -0.146 0.000 1.955 115 L HA 0.009 4.349 4.340 -0.001 0.000 0.213 115 L C 1.919 178.580 176.870 -0.347 0.000 1.072 115 L CA 1.909 56.563 54.840 -0.310 0.000 0.755 115 L CB -1.041 40.701 42.059 -0.529 0.000 0.888 115 L HN 0.188 nan 8.230 nan 0.000 0.432 116 F N -1.305 118.642 119.950 -0.005 0.000 2.365 116 F HA -0.153 4.373 4.527 -0.001 0.000 0.300 116 F C 2.357 178.154 175.800 -0.005 0.000 1.090 116 F CA 1.251 59.248 58.000 -0.005 0.000 1.408 116 F CB -0.720 38.277 39.000 -0.005 0.000 1.060 116 F HN 0.191 nan 8.300 nan 0.000 0.534 117 M N -0.578 119.087 119.600 0.109 0.000 2.200 117 M HA -0.130 4.349 4.480 -0.001 0.000 0.265 117 M C 2.143 178.464 176.300 0.035 0.000 1.066 117 M CA 1.635 56.977 55.300 0.069 0.000 1.127 117 M CB -0.472 32.158 32.600 0.050 0.000 1.379 117 M HN 0.097 nan 8.290 nan 0.000 0.420 118 M N -0.940 118.658 119.600 -0.003 0.000 2.086 118 M HA -0.264 4.216 4.480 -0.001 0.000 0.261 118 M C 2.300 178.592 176.300 -0.014 0.000 1.067 118 M CA 1.844 57.133 55.300 -0.019 0.000 1.116 118 M CB -0.538 32.030 32.600 -0.054 0.000 1.348 118 M HN 0.413 nan 8.290 nan 0.000 0.407 119 Q N -0.013 119.777 119.800 -0.018 0.000 2.050 119 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 119 Q C 1.932 177.950 176.000 0.029 0.000 0.980 119 Q CA 1.895 57.700 55.803 0.004 0.000 0.840 119 Q CB -0.063 28.695 28.738 0.033 0.000 0.898 119 Q HN 0.540 nan 8.270 nan 0.000 0.424 120 A N -0.030 122.823 122.820 0.055 0.000 1.858 120 A HA -0.155 4.164 4.320 -0.001 0.000 0.216 120 A C 2.209 179.809 177.584 0.026 0.000 1.190 120 A CA 1.729 53.793 52.037 0.045 0.000 0.617 120 A CB -0.862 18.170 19.000 0.054 0.000 0.827 120 A HN 0.312 nan 8.150 nan 0.000 0.443 121 V N -0.182 119.748 119.914 0.027 0.000 2.358 121 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 121 V C 3.054 179.155 176.094 0.011 0.000 1.047 121 V CA 1.820 64.136 62.300 0.028 0.000 1.035 121 V CB -1.228 30.619 31.823 0.039 0.000 0.658 121 V HN 0.625 nan 8.190 nan 0.000 0.452 122 A N -0.148 122.670 122.820 -0.003 0.000 1.908 122 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 122 A C 2.387 179.941 177.584 -0.051 0.000 1.181 122 A CA 1.883 53.904 52.037 -0.027 0.000 0.627 122 A CB -0.529 18.449 19.000 -0.036 0.000 0.818 122 A HN 0.482 nan 8.150 nan 0.000 0.445 123 R N -0.782 119.695 120.500 -0.037 0.000 2.096 123 R HA -0.099 4.241 4.340 -0.001 0.000 0.235 123 R C 2.474 178.754 176.300 -0.034 0.000 1.127 123 R CA 1.171 57.244 56.100 -0.046 0.000 0.968 123 R CB -0.399 29.889 30.300 -0.021 0.000 0.861 123 R HN 0.545 nan 8.270 nan 0.000 0.440 124 A N 0.874 123.688 122.820 -0.011 0.000 1.873 124 A HA -0.153 4.166 4.320 -0.001 0.000 0.215 124 A C 2.164 179.748 177.584 0.001 0.000 1.186 124 A CA 1.190 53.228 52.037 0.002 0.000 0.616 124 A CB -0.369 18.643 19.000 0.021 0.000 0.823 124 A HN 0.167 nan 8.150 nan 0.000 0.442 125 M N -0.473 119.127 119.600 -0.001 0.000 2.108 125 M HA -0.132 4.347 4.480 -0.001 0.000 0.261 125 M C 2.085 178.377 176.300 -0.013 0.000 1.066 125 M CA 1.623 56.925 55.300 0.003 0.000 1.107 125 M CB -0.589 32.014 32.600 0.005 0.000 1.356 125 M HN 0.400 nan 8.290 nan 0.000 0.406 126 I N 0.090 120.624 120.570 -0.060 0.000 2.163 126 I HA -0.298 3.872 4.170 -0.001 0.000 0.243 126 I C 2.722 178.819 176.117 -0.033 0.000 1.085 126 I CA 1.376 62.618 61.300 -0.096 0.000 1.347 126 I CB -0.692 37.153 38.000 -0.258 0.000 1.044 126 I HN 0.288 nan 8.210 nan 0.000 0.408 127 A N 1.032 123.836 122.820 -0.028 0.000 1.902 127 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 127 A C 2.464 180.053 177.584 0.008 0.000 1.181 127 A CA 1.833 53.867 52.037 -0.006 0.000 0.623 127 A CB -1.476 17.521 19.000 -0.005 0.000 0.818 127 A HN 0.464 nan 8.150 nan 0.000 0.443 128 G N -1.307 107.500 108.800 0.012 0.000 2.475 128 G HA2 0.136 4.095 3.960 -0.001 0.000 0.220 128 G HA3 0.136 4.095 3.960 -0.001 0.000 0.220 128 G C 1.481 176.394 174.900 0.022 0.000 1.125 128 G CA 1.228 46.340 45.100 0.020 0.000 0.755 128 G HN 1.787 nan 8.290 nan 0.000 0.565 129 G N -0.081 108.734 108.800 0.025 0.000 2.162 129 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.260 129 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.260 129 G C 0.886 175.805 174.900 0.031 0.000 0.976 129 G CA 0.784 45.903 45.100 0.033 0.000 0.655 129 G HN 1.118 nan 8.290 nan 0.000 0.533 130 R N -0.485 120.030 120.500 0.026 0.000 2.698 130 R HA 0.530 4.870 4.340 -0.001 0.000 0.422 130 R C 1.101 177.412 176.300 0.019 0.000 1.073 130 R CA 0.415 56.527 56.100 0.019 0.000 1.054 130 R CB 0.015 30.322 30.300 0.011 0.000 1.373 130 R HN 1.617 nan 8.270 nan 0.000 0.593 131 G N 0.451 109.270 108.800 0.031 0.000 2.591 131 G HA2 -0.040 3.920 3.960 -0.001 0.000 0.278 131 G HA3 -0.040 3.920 3.960 -0.001 0.000 0.278 131 G C 0.115 175.025 174.900 0.017 0.000 1.293 131 G CA -0.142 44.976 45.100 0.030 0.000 0.930 131 G HN 0.958 nan 8.290 nan 0.000 0.562 132 G N -2.184 106.621 108.800 0.009 0.000 2.313 132 G HA2 0.600 4.560 3.960 -0.001 0.000 0.296 132 G HA3 0.600 4.560 3.960 -0.001 0.000 0.296 132 G C -1.706 173.191 174.900 -0.005 0.000 1.356 132 G CA 0.078 45.179 45.100 0.003 0.000 0.833 132 G HN 0.842 nan 8.290 nan 0.000 0.552 133 K N 0.091 120.488 120.400 -0.005 0.000 2.345 133 K HA 0.680 5.000 4.320 -0.001 0.000 0.255 133 K C -0.941 175.664 176.600 0.008 0.000 0.934 133 K CA -0.558 55.722 56.287 -0.012 0.000 0.801 133 K CB 2.331 34.814 32.500 -0.028 0.000 1.137 133 K HN 0.470 nan 8.250 nan 0.000 0.424 134 I N 4.022 124.591 120.570 -0.001 0.000 2.466 134 I HA 0.428 4.598 4.170 -0.001 0.000 0.289 134 I C -0.449 175.665 176.117 -0.004 0.000 1.026 134 I CA -0.761 60.543 61.300 0.007 0.000 1.078 134 I CB 1.566 39.565 38.000 -0.001 0.000 1.249 134 I HN 0.360 nan 8.210 nan 0.000 0.429 135 I N 6.048 126.625 120.570 0.012 0.000 2.418 135 I HA 0.362 4.532 4.170 -0.001 0.000 0.287 135 I C -0.584 175.543 176.117 0.016 0.000 1.008 135 I CA -0.669 60.633 61.300 0.004 0.000 1.104 135 I CB 1.428 39.433 38.000 0.009 0.000 1.264 135 I HN 0.496 nan 8.210 nan 0.000 0.438 136 N N 6.681 125.382 118.700 0.002 0.000 2.466 136 N HA 0.506 5.245 4.740 -0.001 0.000 0.294 136 N C -0.710 174.818 175.510 0.028 0.000 1.129 136 N CA -0.601 52.453 53.050 0.007 0.000 0.931 136 N CB 1.729 40.203 38.487 -0.021 0.000 1.193 136 N HN 0.386 nan 8.380 nan 0.000 0.500 137 M N 1.744 121.367 119.600 0.038 0.000 2.047 137 M HA 0.389 4.869 4.480 -0.001 0.000 0.342 137 M C 0.329 176.640 176.300 0.018 0.000 1.058 137 M CA -0.601 54.736 55.300 0.061 0.000 0.991 137 M CB 0.420 33.074 32.600 0.089 0.000 1.474 137 M HN 0.595 nan 8.290 nan 0.000 0.419 138 A N 3.157 125.985 122.820 0.014 0.000 3.453 138 A HA 0.853 5.173 4.320 -0.001 0.000 0.159 138 A C 0.293 177.878 177.584 0.001 0.000 1.974 138 A CA -0.018 52.003 52.037 -0.026 0.000 1.121 138 A CB 0.612 19.595 19.000 -0.028 0.000 1.879 138 A HN 0.749 nan 8.150 nan 0.000 0.752 139 S N -3.147 112.551 115.700 -0.004 0.000 2.712 139 S HA 0.158 4.627 4.470 -0.001 0.000 0.279 139 S C 0.308 174.910 174.600 0.005 0.000 1.025 139 S CA 0.476 58.700 58.200 0.041 0.000 0.861 139 S CB -0.272 62.984 63.200 0.095 0.000 1.091 139 S HN 1.058 nan 8.310 nan 0.000 0.457 140 Q N 2.028 121.850 119.800 0.037 0.000 2.234 140 Q HA -0.031 4.308 4.340 -0.001 0.000 0.206 140 Q C 1.978 177.888 176.000 -0.151 0.000 0.980 140 Q CA 1.946 57.725 55.803 -0.041 0.000 0.869 140 Q CB -0.590 28.176 28.738 0.047 0.000 0.912 140 Q HN 0.949 nan 8.270 nan 0.000 0.436 141 A N 1.558 124.361 122.820 -0.028 0.000 1.978 141 A HA -0.064 4.256 4.320 -0.001 0.000 0.220 141 A C 2.294 179.783 177.584 -0.158 0.000 1.170 141 A CA 1.377 53.396 52.037 -0.030 0.000 0.636 141 A CB -1.062 18.044 19.000 0.178 0.000 0.810 141 A HN 0.589 nan 8.150 nan 0.000 0.448 142 G N -1.688 107.003 108.800 -0.182 0.000 2.848 142 G HA2 -0.005 3.955 3.960 -0.001 0.000 0.208 142 G HA3 -0.005 3.955 3.960 -0.001 0.000 0.208 142 G C 1.506 176.297 174.900 -0.181 0.000 1.152 142 G CA 0.118 45.106 45.100 -0.186 0.000 0.789 142 G HN 0.359 nan 8.290 nan 0.000 0.531 143 R N -0.027 120.303 120.500 -0.284 0.000 2.128 143 R HA 0.133 4.472 4.340 -0.001 0.000 0.211 143 R C 0.765 176.820 176.300 -0.409 0.000 1.067 143 R CA 0.501 56.384 56.100 -0.362 0.000 1.010 143 R CB -0.011 29.860 30.300 -0.715 0.000 0.922 143 R HN 0.421 nan 8.270 nan 0.000 0.457 144 R N -0.099 120.097 120.500 -0.507 0.000 2.668 144 R HA 0.422 4.761 4.340 -0.001 0.000 0.272 144 R C -0.350 175.822 176.300 -0.213 0.000 1.019 144 R CA -0.522 55.363 56.100 -0.358 0.000 0.894 144 R CB 0.494 30.460 30.300 -0.557 0.000 1.228 144 R HN -0.015 nan 8.270 nan 0.000 0.460 145 G N 0.661 109.402 108.800 -0.099 0.000 2.606 145 G HA2 0.409 4.369 3.960 -0.001 0.000 0.252 145 G HA3 0.409 4.369 3.960 -0.001 0.000 0.252 145 G C -0.854 174.036 174.900 -0.018 0.000 1.206 145 G CA -0.415 44.659 45.100 -0.044 0.000 0.861 145 G HN 0.600 nan 8.290 nan 0.000 0.561 146 E N -0.695 119.516 120.200 0.018 0.000 2.340 146 E HA 0.434 4.784 4.350 -0.001 0.000 0.273 146 E C 0.842 177.470 176.600 0.045 0.000 0.891 146 E CA -0.600 55.831 56.400 0.052 0.000 0.757 146 E CB 2.161 31.920 29.700 0.099 0.000 1.231 146 E HN 0.419 nan 8.360 nan 0.000 0.439 147 A N 2.493 125.343 122.820 0.050 0.000 1.892 147 A HA -0.149 4.171 4.320 -0.001 0.000 0.218 147 A C 1.496 179.066 177.584 -0.024 0.000 1.188 147 A CA 1.503 53.553 52.037 0.021 0.000 0.631 147 A CB -0.343 18.677 19.000 0.034 0.000 0.822 147 A HN 0.555 nan 8.150 nan 0.000 0.447 148 L N -0.529 120.681 121.223 -0.021 0.000 2.700 148 L HA 0.170 4.509 4.340 -0.001 0.000 0.234 148 L C -0.108 176.679 176.870 -0.138 0.000 1.156 148 L CA -0.196 54.548 54.840 -0.160 0.000 0.946 148 L CB 0.765 42.653 42.059 -0.285 0.000 1.216 148 L HN 0.148 nan 8.230 nan 0.000 0.493 149 V N -1.127 118.772 119.914 -0.024 0.000 2.925 149 V HA 0.239 4.359 4.120 -0.001 0.000 0.361 149 V C 1.806 177.917 176.094 0.028 0.000 1.361 149 V CA 0.260 62.560 62.300 -0.000 0.000 1.184 149 V CB 0.365 32.279 31.823 0.152 0.000 1.245 149 V HN 0.360 nan 8.190 nan 0.000 0.575 150 G N 1.294 110.095 108.800 0.001 0.000 2.529 150 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 150 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 150 G C 1.429 176.368 174.900 0.066 0.000 1.177 150 G CA 1.882 47.000 45.100 0.029 0.000 0.773 150 G HN 0.392 nan 8.290 nan 0.000 0.573 151 V N -0.201 119.761 119.914 0.079 0.000 2.295 151 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 151 V C 2.290 178.411 176.094 0.046 0.000 1.049 151 V CA 1.939 64.331 62.300 0.153 0.000 1.024 151 V CB -0.791 31.126 31.823 0.157 0.000 0.648 151 V HN 0.473 nan 8.190 nan 0.000 0.447 152 Y N 0.433 120.654 120.300 -0.131 0.000 2.128 152 Y HA -0.301 4.248 4.550 -0.001 0.000 0.284 152 Y C 2.632 178.467 175.900 -0.108 0.000 1.154 152 Y CA 1.734 59.740 58.100 -0.157 0.000 1.149 152 Y CB -0.859 37.489 38.460 -0.187 0.000 0.976 152 Y HN 0.234 nan 8.280 nan 0.000 0.505 153 C N 0.349 119.601 119.300 -0.080 0.000 2.398 153 C HA -0.227 4.233 4.460 -0.001 0.000 0.276 153 C C 3.075 177.949 174.990 -0.193 0.000 1.222 153 C CA 1.430 60.359 59.018 -0.149 0.000 1.746 153 C CB -1.840 25.883 27.740 -0.028 0.000 2.039 153 C HN 0.738 nan 8.230 nan 0.000 0.470 154 A N 0.688 123.445 122.820 -0.104 0.000 1.972 154 A HA -0.192 4.128 4.320 -0.001 0.000 0.219 154 A C 2.251 179.694 177.584 -0.235 0.000 1.169 154 A CA 2.543 54.557 52.037 -0.039 0.000 0.635 154 A CB -1.012 18.117 19.000 0.214 0.000 0.810 154 A HN 0.734 nan 8.150 nan 0.000 0.446 155 T N -2.721 111.514 114.554 -0.533 0.000 2.857 155 T HA -0.076 4.274 4.350 -0.001 0.000 0.266 155 T C 1.831 176.254 174.700 -0.462 0.000 1.048 155 T CA 1.309 62.963 62.100 -0.744 0.000 1.139 155 T CB -0.158 68.223 68.868 -0.812 0.000 0.874 155 T HN 0.248 nan 8.240 nan 0.000 0.455 156 K N 1.765 121.883 120.400 -0.469 0.000 2.097 156 K HA 0.281 4.601 4.320 -0.001 0.000 0.205 156 K C 2.702 179.169 176.600 -0.222 0.000 1.050 156 K CA 1.278 57.350 56.287 -0.359 0.000 0.938 156 K CB -1.099 31.139 32.500 -0.437 0.000 0.718 156 K HN 0.525 nan 8.250 nan 0.000 0.442 157 A N 1.463 124.168 122.820 -0.192 0.000 1.933 157 A HA -0.102 4.218 4.320 -0.001 0.000 0.218 157 A C 2.394 179.925 177.584 -0.088 0.000 1.175 157 A CA 2.068 54.037 52.037 -0.113 0.000 0.628 157 A CB -0.566 18.388 19.000 -0.077 0.000 0.814 157 A HN 0.286 nan 8.150 nan 0.000 0.444 158 A N -0.654 122.104 122.820 -0.103 0.000 1.933 158 A HA 0.026 4.345 4.320 -0.001 0.000 0.218 158 A C 2.204 179.735 177.584 -0.087 0.000 1.175 158 A CA 1.673 53.669 52.037 -0.068 0.000 0.628 158 A CB -0.826 18.140 19.000 -0.056 0.000 0.814 158 A HN 0.371 nan 8.150 nan 0.000 0.444 159 V N 0.210 120.050 119.914 -0.124 0.000 2.343 159 V HA -0.263 3.857 4.120 -0.001 0.000 0.247 159 V C 2.399 178.446 176.094 -0.079 0.000 1.051 159 V CA 1.979 64.215 62.300 -0.107 0.000 1.036 159 V CB -0.611 31.139 31.823 -0.121 0.000 0.654 159 V HN 0.579 nan 8.190 nan 0.000 0.451 160 I N -0.255 120.271 120.570 -0.075 0.000 2.226 160 I HA -0.240 3.929 4.170 -0.001 0.000 0.245 160 I C 2.716 178.806 176.117 -0.044 0.000 1.100 160 I CA 1.795 63.063 61.300 -0.053 0.000 1.374 160 I CB -0.414 37.559 38.000 -0.044 0.000 1.057 160 I HN 0.334 nan 8.210 nan 0.000 0.413 161 S N 1.058 116.732 115.700 -0.043 0.000 2.356 161 S HA -0.139 4.330 4.470 -0.001 0.000 0.223 161 S C 2.064 176.640 174.600 -0.040 0.000 1.032 161 S CA 1.322 59.503 58.200 -0.032 0.000 1.005 161 S CB -0.300 62.887 63.200 -0.023 0.000 0.867 161 S HN 0.328 nan 8.310 nan 0.000 0.449 162 L N 0.737 121.929 121.223 -0.051 0.000 2.131 162 L HA -0.079 4.260 4.340 -0.001 0.000 0.210 162 L C 2.719 179.553 176.870 -0.059 0.000 1.092 162 L CA 1.444 56.248 54.840 -0.061 0.000 0.759 162 L CB -0.978 41.032 42.059 -0.080 0.000 0.903 162 L HN 0.342 nan 8.230 nan 0.000 0.435 163 T N -0.833 113.687 114.554 -0.057 0.000 2.788 163 T HA -0.200 4.149 4.350 -0.001 0.000 0.268 163 T C 1.895 176.563 174.700 -0.054 0.000 1.044 163 T CA 1.264 63.330 62.100 -0.057 0.000 1.139 163 T CB -0.110 68.723 68.868 -0.060 0.000 0.867 163 T HN 0.426 nan 8.240 nan 0.000 0.454 164 Q N 0.699 120.470 119.800 -0.047 0.000 2.046 164 Q HA -0.027 4.313 4.340 -0.001 0.000 0.200 164 Q C 2.770 178.747 176.000 -0.037 0.000 0.975 164 Q CA 1.388 57.166 55.803 -0.042 0.000 0.836 164 Q CB -0.207 28.513 28.738 -0.031 0.000 0.896 164 Q HN 0.385 nan 8.270 nan 0.000 0.428 165 S N 1.139 116.818 115.700 -0.035 0.000 2.356 165 S HA -0.165 4.305 4.470 -0.001 0.000 0.223 165 S C 2.136 176.718 174.600 -0.031 0.000 1.032 165 S CA 1.109 59.290 58.200 -0.031 0.000 1.005 165 S CB -0.353 62.827 63.200 -0.032 0.000 0.867 165 S HN 0.496 nan 8.310 nan 0.000 0.449 166 A N 1.635 124.432 122.820 -0.039 0.000 1.902 166 A HA 0.087 4.406 4.320 -0.001 0.000 0.217 166 A C 2.353 179.921 177.584 -0.026 0.000 1.181 166 A CA 1.744 53.761 52.037 -0.034 0.000 0.623 166 A CB -1.535 17.438 19.000 -0.045 0.000 0.818 166 A HN 0.511 nan 8.150 nan 0.000 0.443 167 G N 0.114 108.892 108.800 -0.038 0.000 2.491 167 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.218 167 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.218 167 G C 1.541 176.419 174.900 -0.037 0.000 1.180 167 G CA 1.214 46.288 45.100 -0.043 0.000 0.774 167 G HN 0.450 nan 8.290 nan 0.000 0.562 168 L N 0.212 121.414 121.223 -0.035 0.000 2.141 168 L HA -0.039 4.300 4.340 -0.001 0.000 0.209 168 L C 2.607 179.467 176.870 -0.018 0.000 1.094 168 L CA 1.247 56.068 54.840 -0.032 0.000 0.763 168 L CB -0.362 41.680 42.059 -0.029 0.000 0.908 168 L HN 0.243 nan 8.230 nan 0.000 0.437 169 N N 0.179 118.876 118.700 -0.004 0.000 2.300 169 N HA -0.074 4.666 4.740 -0.001 0.000 0.179 169 N C 1.661 177.209 175.510 0.063 0.000 1.016 169 N CA 0.993 54.055 53.050 0.020 0.000 0.876 169 N CB 0.110 38.608 38.487 0.018 0.000 0.979 169 N HN 0.213 nan 8.380 nan 0.000 0.432 170 L N -0.418 120.840 121.223 0.057 0.000 2.529 170 L HA 0.175 4.515 4.340 -0.001 0.000 0.223 170 L C 1.645 178.570 176.870 0.091 0.000 1.113 170 L CA -0.033 54.878 54.840 0.118 0.000 0.861 170 L CB -0.084 42.011 42.059 0.060 0.000 1.012 170 L HN 0.152 nan 8.230 nan 0.000 0.461 171 I N 0.734 121.315 120.570 0.018 0.000 2.454 171 I HA -0.232 3.938 4.170 -0.001 0.000 0.254 171 I C 2.551 178.649 176.117 -0.031 0.000 1.156 171 I CA 1.350 62.642 61.300 -0.012 0.000 1.433 171 I CB -0.297 37.676 38.000 -0.044 0.000 1.082 171 I HN 0.167 nan 8.210 nan 0.000 0.432 172 R N -0.392 120.062 120.500 -0.077 0.000 2.193 172 R HA -0.119 4.220 4.340 -0.001 0.000 0.229 172 R C 1.324 177.463 176.300 -0.268 0.000 1.110 172 R CA 1.305 57.292 56.100 -0.188 0.000 0.988 172 R CB -1.503 28.629 30.300 -0.280 0.000 0.871 172 R HN 0.557 nan 8.270 nan 0.000 0.458 173 H N -0.718 118.347 119.070 -0.009 0.000 2.529 173 H HA 0.275 4.830 4.556 -0.001 0.000 0.277 173 H C 0.835 176.159 175.328 -0.006 0.000 1.004 173 H CA 0.476 56.521 56.048 -0.005 0.000 1.167 173 H CB 0.517 30.276 29.762 -0.004 0.000 1.445 173 H HN 0.447 nan 8.280 nan 0.000 0.554 174 G N 1.019 109.854 108.800 0.059 0.000 2.137 174 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.237 174 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.237 174 G C -0.059 174.861 174.900 0.033 0.000 1.002 174 G CA 0.017 45.138 45.100 0.036 0.000 0.702 174 G HN 0.359 nan 8.290 nan 0.000 0.515 175 I N 0.708 121.304 120.570 0.044 0.000 2.355 175 I HA 0.295 4.464 4.170 -0.001 0.000 0.288 175 I C -0.226 175.890 176.117 -0.000 0.000 0.999 175 I CA -0.930 60.384 61.300 0.024 0.000 1.163 175 I CB 1.368 39.389 38.000 0.035 0.000 1.316 175 I HN 0.032 nan 8.210 nan 0.000 0.454 176 N N 5.311 124.000 118.700 -0.019 0.000 2.455 176 N HA 0.461 5.201 4.740 -0.001 0.000 0.280 176 N C -1.061 174.424 175.510 -0.043 0.000 1.055 176 N CA -0.344 52.682 53.050 -0.040 0.000 0.961 176 N CB 1.889 40.343 38.487 -0.054 0.000 1.121 176 N HN 0.217 nan 8.380 nan 0.000 0.476 177 V N 2.743 122.625 119.914 -0.054 0.000 2.407 177 V HA 0.512 4.632 4.120 -0.001 0.000 0.291 177 V C -0.451 175.593 176.094 -0.084 0.000 1.018 177 V CA -0.774 61.492 62.300 -0.055 0.000 0.842 177 V CB 1.004 32.800 31.823 -0.045 0.000 0.996 177 V HN 0.700 nan 8.190 nan 0.000 0.426 178 N N 2.148 120.793 118.700 -0.092 0.000 2.774 178 N HA 0.879 5.618 4.740 -0.001 0.000 0.264 178 N C -0.815 174.635 175.510 -0.100 0.000 1.415 178 N CA -0.451 52.516 53.050 -0.139 0.000 0.815 178 N CB 2.732 41.093 38.487 -0.211 0.000 1.514 178 N HN 0.747 nan 8.380 nan 0.000 0.523 179 A N 0.296 123.048 122.820 -0.112 0.000 2.515 179 A HA 0.792 5.112 4.320 -0.001 0.000 0.296 179 A C -1.133 176.445 177.584 -0.009 0.000 1.094 179 A CA -0.541 51.469 52.037 -0.045 0.000 0.718 179 A CB 1.162 20.141 19.000 -0.035 0.000 1.307 179 A HN 0.537 nan 8.150 nan 0.000 0.408 180 I N 0.818 121.418 120.570 0.049 0.000 2.433 180 I HA 0.566 4.736 4.170 -0.001 0.000 0.292 180 I C 0.320 176.500 176.117 0.106 0.000 1.001 180 I CA -0.543 60.821 61.300 0.106 0.000 1.119 180 I CB 2.126 40.204 38.000 0.131 0.000 1.289 180 I HN 0.703 nan 8.210 nan 0.000 0.438 181 A N 8.001 130.894 122.820 0.121 0.000 2.508 181 A HA 0.684 5.004 4.320 -0.001 0.000 0.336 181 A C -2.616 175.038 177.584 0.117 0.000 1.360 181 A CA -1.538 50.561 52.037 0.104 0.000 0.841 181 A CB -0.036 19.022 19.000 0.097 0.000 1.136 181 A HN 0.319 nan 8.150 nan 0.000 0.489 182 P HA 0.303 nan 4.420 nan 0.000 0.273 182 P C 0.954 178.321 177.300 0.112 0.000 1.250 182 P CA 0.219 63.385 63.100 0.110 0.000 0.793 182 P CB 1.031 32.794 31.700 0.105 0.000 1.011 183 G N -0.387 108.476 108.800 0.105 0.000 3.434 183 G HA2 0.390 4.350 3.960 -0.001 0.000 0.192 183 G HA3 0.390 4.350 3.960 -0.001 0.000 0.192 183 G C -0.525 174.453 174.900 0.131 0.000 1.704 183 G CA -0.302 44.870 45.100 0.119 0.000 0.936 183 G HN 0.482 nan 8.290 nan 0.000 0.623 184 V N -0.132 119.859 119.914 0.129 0.000 2.348 184 V HA 0.655 4.775 4.120 -0.001 0.000 0.270 184 V C -0.445 175.737 176.094 0.148 0.000 1.037 184 V CA -1.000 61.411 62.300 0.185 0.000 0.872 184 V CB 0.825 32.745 31.823 0.161 0.000 1.002 184 V HN 0.242 nan 8.190 nan 0.000 0.464 185 V N 4.154 124.200 119.914 0.220 0.000 2.435 185 V HA 0.380 4.499 4.120 -0.001 0.000 0.290 185 V C 0.208 176.471 176.094 0.280 0.000 1.030 185 V CA -0.301 62.102 62.300 0.171 0.000 0.881 185 V CB 1.509 33.406 31.823 0.123 0.000 0.983 185 V HN 0.988 nan 8.190 nan 0.000 0.445 186 D N 2.503 122.972 120.400 0.116 0.000 2.382 186 D HA 0.577 5.216 4.640 -0.001 0.000 0.240 186 D C 0.292 176.745 176.300 0.254 0.000 1.146 186 D CA 1.132 55.184 54.000 0.086 0.000 0.897 186 D CB 1.612 42.379 40.800 -0.056 0.000 1.197 186 D HN 0.884 nan 8.370 nan 0.000 0.432 187 G N 0.975 109.930 108.800 0.257 0.000 2.328 187 G HA2 0.141 4.101 3.960 -0.001 0.000 0.295 187 G HA3 0.141 4.101 3.960 -0.001 0.000 0.295 187 G C 0.386 175.387 174.900 0.168 0.000 1.413 187 G CA 0.022 45.306 45.100 0.306 0.000 0.817 187 G HN 0.427 nan 8.290 nan 0.000 0.546 188 E N -0.402 119.916 120.200 0.197 0.000 2.110 188 E HA -0.259 4.091 4.350 -0.001 0.000 0.193 188 E C 1.787 178.430 176.600 0.072 0.000 0.988 188 E CA 1.623 58.090 56.400 0.111 0.000 0.804 188 E CB -0.486 29.271 29.700 0.095 0.000 0.745 188 E HN 0.721 nan 8.360 nan 0.000 0.458 189 H N -0.027 119.049 119.070 0.010 0.000 2.496 189 H HA -0.182 4.373 4.556 -0.001 0.000 0.296 189 H C 1.078 176.342 175.328 -0.107 0.000 1.107 189 H CA 1.377 57.380 56.048 -0.076 0.000 1.263 189 H CB -1.211 28.442 29.762 -0.182 0.000 1.369 189 H HN 0.373 nan 8.280 nan 0.000 0.541 190 W N 2.318 123.264 121.300 -0.590 0.000 2.611 190 W HA -0.076 4.584 4.660 -0.001 0.000 0.251 190 W C 1.645 178.086 176.519 -0.130 0.000 1.265 190 W CA 0.930 58.051 57.345 -0.373 0.000 1.295 190 W CB 0.294 29.520 29.460 -0.391 0.000 1.129 190 W HN 0.249 nan 8.180 nan 0.000 0.630 191 D N -1.029 119.425 120.400 0.090 0.000 2.084 191 D HA -0.136 4.503 4.640 -0.001 0.000 0.196 191 D C 2.356 178.702 176.300 0.077 0.000 0.985 191 D CA 1.829 55.882 54.000 0.088 0.000 0.826 191 D CB -1.209 39.625 40.800 0.057 0.000 0.978 191 D HN 0.264 nan 8.370 nan 0.000 0.456 192 G N 0.974 109.799 108.800 0.043 0.000 2.394 192 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.215 192 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.215 192 G C 1.931 176.858 174.900 0.045 0.000 1.165 192 G CA 0.596 45.718 45.100 0.037 0.000 0.784 192 G HN 0.195 nan 8.290 nan 0.000 0.535 193 V N 1.501 121.416 119.914 0.003 0.000 2.282 193 V HA -0.238 3.881 4.120 -0.001 0.000 0.249 193 V C 2.459 178.690 176.094 0.227 0.000 1.057 193 V CA 2.453 64.761 62.300 0.012 0.000 1.032 193 V CB -0.546 31.059 31.823 -0.362 0.000 0.645 193 V HN 0.491 nan 8.190 nan 0.000 0.447 194 D N 0.138 120.692 120.400 0.258 0.000 2.117 194 D HA -0.158 4.482 4.640 -0.001 0.000 0.197 194 D C 2.102 178.561 176.300 0.265 0.000 0.987 194 D CA 1.507 55.726 54.000 0.366 0.000 0.829 194 D CB -0.189 40.805 40.800 0.323 0.000 0.961 194 D HN 0.383 nan 8.370 nan 0.000 0.460 195 A N 0.499 123.414 122.820 0.157 0.000 1.908 195 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 195 A C 2.132 179.754 177.584 0.062 0.000 1.181 195 A CA 1.392 53.482 52.037 0.089 0.000 0.627 195 A CB -0.448 18.578 19.000 0.043 0.000 0.818 195 A HN 0.093 nan 8.150 nan 0.000 0.445 196 K N -0.666 119.767 120.400 0.056 0.000 1.991 196 K HA -0.144 4.176 4.320 -0.001 0.000 0.212 196 K C 1.714 178.363 176.600 0.083 0.000 1.049 196 K CA 1.667 57.944 56.287 -0.017 0.000 0.932 196 K CB -0.893 31.587 32.500 -0.034 0.000 0.717 196 K HN 0.553 nan 8.250 nan 0.000 0.441 197 F N 1.319 121.398 119.950 0.215 0.000 2.126 197 F HA -0.211 4.316 4.527 -0.001 0.000 0.299 197 F C 2.571 178.467 175.800 0.161 0.000 1.096 197 F CA 1.225 59.361 58.000 0.227 0.000 1.255 197 F CB -0.634 38.475 39.000 0.183 0.000 0.997 197 F HN 0.076 nan 8.300 nan 0.000 0.479 198 A N -0.332 122.665 122.820 0.294 0.000 1.917 198 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 198 A C 1.822 179.468 177.584 0.103 0.000 1.182 198 A CA 2.408 54.548 52.037 0.171 0.000 0.633 198 A CB -0.996 18.078 19.000 0.123 0.000 0.819 198 A HN 0.407 nan 8.150 nan 0.000 0.448 199 D N -2.365 118.056 120.400 0.034 0.000 2.162 199 D HA -0.063 4.577 4.640 -0.001 0.000 0.203 199 D C 1.587 177.852 176.300 -0.058 0.000 0.967 199 D CA 0.919 54.878 54.000 -0.069 0.000 0.840 199 D CB -0.194 40.483 40.800 -0.205 0.000 0.972 199 D HN 0.598 nan 8.370 nan 0.000 0.482 200 Y N 0.437 120.752 120.300 0.026 0.000 2.457 200 Y HA 0.096 4.646 4.550 -0.001 0.000 0.292 200 Y C 1.278 177.215 175.900 0.062 0.000 1.125 200 Y CA 0.749 58.860 58.100 0.018 0.000 1.254 200 Y CB 0.393 38.832 38.460 -0.036 0.000 1.012 200 Y HN 0.059 nan 8.280 nan 0.000 0.555 201 E N -0.735 119.614 120.200 0.249 0.000 2.660 201 E HA 0.062 4.412 4.350 -0.001 0.000 0.216 201 E C -0.369 176.309 176.600 0.130 0.000 0.986 201 E CA -0.113 56.402 56.400 0.191 0.000 1.037 201 E CB 0.160 29.995 29.700 0.225 0.000 1.041 201 E HN 0.184 nan 8.360 nan 0.000 0.480 202 N N 1.560 120.323 118.700 0.105 0.000 2.681 202 N HA -0.174 4.566 4.740 -0.001 0.000 0.259 202 N C -1.488 174.066 175.510 0.074 0.000 1.066 202 N CA 0.560 53.653 53.050 0.072 0.000 0.717 202 N CB -1.119 37.404 38.487 0.060 0.000 0.885 202 N HN 0.243 nan 8.380 nan 0.000 0.547 203 L N 0.351 121.625 121.223 0.085 0.000 2.370 203 L HA 0.673 5.013 4.340 -0.001 0.000 0.266 203 L C -1.881 175.029 176.870 0.068 0.000 1.002 203 L CA -2.131 52.756 54.840 0.080 0.000 0.818 203 L CB 1.855 43.977 42.059 0.105 0.000 1.325 203 L HN 0.028 nan 8.230 nan 0.000 0.418 204 P HA 0.093 nan 4.420 nan 0.000 0.268 204 P C -0.980 176.352 177.300 0.052 0.000 1.205 204 P CA -0.283 62.843 63.100 0.043 0.000 0.771 204 P CB 0.359 32.078 31.700 0.032 0.000 0.858 205 R N 2.410 122.938 120.500 0.046 0.000 2.473 205 R HA 0.294 4.633 4.340 -0.001 0.000 0.315 205 R C 1.341 177.671 176.300 0.051 0.000 0.972 205 R CA 0.875 57.007 56.100 0.054 0.000 1.047 205 R CB -0.865 29.459 30.300 0.041 0.000 0.932 205 R HN 0.884 nan 8.270 nan 0.000 0.411 206 G N 2.366 111.207 108.800 0.068 0.000 2.213 206 G HA2 -0.324 3.636 3.960 -0.001 0.000 0.226 206 G HA3 -0.324 3.636 3.960 -0.001 0.000 0.226 206 G C 0.842 175.760 174.900 0.030 0.000 0.992 206 G CA 0.300 45.430 45.100 0.049 0.000 0.632 206 G HN 0.593 nan 8.290 nan 0.000 0.511 207 E N 0.965 121.189 120.200 0.039 0.000 2.072 207 E HA 0.011 4.360 4.350 -0.001 0.000 0.191 207 E C 2.177 178.785 176.600 0.014 0.000 0.985 207 E CA 2.024 58.437 56.400 0.022 0.000 0.801 207 E CB -0.189 29.531 29.700 0.033 0.000 0.750 207 E HN 0.418 nan 8.360 nan 0.000 0.452 208 K N 1.167 121.598 120.400 0.052 0.000 2.009 208 K HA -0.161 4.158 4.320 -0.001 0.000 0.210 208 K C 2.076 178.664 176.600 -0.020 0.000 1.049 208 K CA 2.019 58.327 56.287 0.034 0.000 0.929 208 K CB -0.318 32.250 32.500 0.114 0.000 0.714 208 K HN 0.089 nan 8.250 nan 0.000 0.440 209 K N 0.094 120.490 120.400 -0.007 0.000 2.147 209 K HA -0.159 4.161 4.320 -0.001 0.000 0.205 209 K C 2.279 178.698 176.600 -0.302 0.000 1.049 209 K CA 1.255 57.366 56.287 -0.293 0.000 0.936 209 K CB -0.081 32.285 32.500 -0.224 0.000 0.722 209 K HN 0.102 nan 8.250 nan 0.000 0.446 210 R N 0.593 121.001 120.500 -0.152 0.000 2.062 210 R HA -0.110 4.229 4.340 -0.001 0.000 0.229 210 R C 2.209 178.441 176.300 -0.112 0.000 1.128 210 R CA 1.521 57.546 56.100 -0.124 0.000 0.960 210 R CB -0.083 30.176 30.300 -0.069 0.000 0.855 210 R HN 0.311 nan 8.270 nan 0.000 0.432 211 Q N -0.106 119.643 119.800 -0.085 0.000 2.030 211 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 211 Q C 2.201 178.152 176.000 -0.082 0.000 0.986 211 Q CA 2.040 57.805 55.803 -0.064 0.000 0.843 211 Q CB -0.112 28.600 28.738 -0.042 0.000 0.904 211 Q HN 0.196 nan 8.270 nan 0.000 0.420 212 V N 0.466 120.306 119.914 -0.123 0.000 2.252 212 V HA -0.262 3.858 4.120 -0.001 0.000 0.249 212 V C 2.237 178.248 176.094 -0.137 0.000 1.056 212 V CA 2.094 64.317 62.300 -0.127 0.000 1.022 212 V CB -1.250 30.460 31.823 -0.188 0.000 0.641 212 V HN 0.581 nan 8.190 nan 0.000 0.445 213 G N -0.913 107.761 108.800 -0.210 0.000 2.443 213 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.219 213 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.219 213 G C 1.608 176.460 174.900 -0.081 0.000 1.131 213 G CA 0.896 45.896 45.100 -0.166 0.000 0.775 213 G HN 0.639 nan 8.290 nan 0.000 0.547 214 A N 0.573 123.350 122.820 -0.072 0.000 2.072 214 A HA 0.565 4.885 4.320 -0.001 0.000 0.216 214 A C 2.540 180.112 177.584 -0.019 0.000 1.156 214 A CA 1.464 53.476 52.037 -0.041 0.000 0.701 214 A CB -0.232 18.743 19.000 -0.042 0.000 0.816 214 A HN 0.572 nan 8.150 nan 0.000 0.458 215 A N -0.405 122.405 122.820 -0.017 0.000 2.119 215 A HA 0.334 4.653 4.320 -0.001 0.000 0.216 215 A C 0.863 178.464 177.584 0.028 0.000 1.152 215 A CA 0.285 52.326 52.037 0.007 0.000 0.708 215 A CB -0.438 18.570 19.000 0.012 0.000 0.805 215 A HN 0.232 nan 8.150 nan 0.000 0.460 216 V N 1.630 121.563 119.914 0.031 0.000 2.485 216 V HA 0.036 4.156 4.120 -0.001 0.000 0.287 216 V C -1.192 174.950 176.094 0.080 0.000 1.022 216 V CA -0.609 61.731 62.300 0.067 0.000 1.067 216 V CB 0.809 32.678 31.823 0.075 0.000 0.967 216 V HN 0.289 nan 8.190 nan 0.000 0.479 217 P HA -0.235 nan 4.420 nan 0.000 0.215 217 P C 1.649 179.000 177.300 0.084 0.000 1.163 217 P CA 1.447 64.587 63.100 0.066 0.000 0.894 217 P CB -0.006 31.733 31.700 0.066 0.000 0.791 218 F N -0.503 119.443 119.950 -0.006 0.000 2.236 218 F HA -0.094 4.432 4.527 -0.001 0.000 0.302 218 F C 1.567 177.357 175.800 -0.016 0.000 1.073 218 F CA 1.863 59.857 58.000 -0.010 0.000 1.336 218 F CB -0.497 38.501 39.000 -0.004 0.000 1.040 218 F HN 0.122 nan 8.300 nan 0.000 0.507 219 G N 0.573 109.442 108.800 0.115 0.000 2.163 219 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.213 219 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.213 219 G C 0.187 175.137 174.900 0.084 0.000 0.991 219 G CA 0.006 45.122 45.100 0.027 0.000 0.653 219 G HN 0.746 nan 8.290 nan 0.000 0.518 220 R N -1.604 119.002 120.500 0.177 0.000 2.728 220 R HA 0.690 5.030 4.340 -0.001 0.000 0.274 220 R C -0.416 175.912 176.300 0.048 0.000 1.032 220 R CA -0.928 55.231 56.100 0.099 0.000 0.866 220 R CB 0.375 30.756 30.300 0.136 0.000 1.263 220 R HN 0.287 nan 8.270 nan 0.000 0.475 221 M N 1.390 120.966 119.600 -0.040 0.000 2.232 221 M HA 0.295 4.775 4.480 -0.001 0.000 0.321 221 M C 0.615 176.883 176.300 -0.052 0.000 1.101 221 M CA 0.692 55.940 55.300 -0.087 0.000 1.181 221 M CB 0.947 33.427 32.600 -0.200 0.000 1.432 221 M HN 0.834 nan 8.290 nan 0.000 0.457 222 G N 2.374 111.151 108.800 -0.040 0.000 2.667 222 G HA2 0.384 4.344 3.960 -0.001 0.000 0.250 222 G HA3 0.384 4.344 3.960 -0.001 0.000 0.250 222 G C -0.941 173.945 174.900 -0.022 0.000 1.212 222 G CA -0.477 44.600 45.100 -0.038 0.000 0.874 222 G HN 0.769 nan 8.290 nan 0.000 0.561 223 R N -1.057 119.430 120.500 -0.023 0.000 2.740 223 R HA 0.509 4.849 4.340 -0.001 0.000 0.273 223 R C 1.094 177.399 176.300 0.009 0.000 0.998 223 R CA -0.125 55.972 56.100 -0.005 0.000 0.900 223 R CB 1.588 31.881 30.300 -0.012 0.000 1.223 223 R HN 0.542 nan 8.270 nan 0.000 0.466 224 A N 1.733 124.560 122.820 0.011 0.000 1.917 224 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 224 A C 1.294 178.920 177.584 0.069 0.000 1.182 224 A CA 1.876 53.923 52.037 0.016 0.000 0.633 224 A CB -0.429 18.558 19.000 -0.022 0.000 0.819 224 A HN 0.820 nan 8.150 nan 0.000 0.448 225 E N 0.643 120.873 120.200 0.050 0.000 2.267 225 E HA -0.135 4.214 4.350 -0.001 0.000 0.197 225 E C 1.147 177.777 176.600 0.050 0.000 0.998 225 E CA 1.190 57.626 56.400 0.060 0.000 0.830 225 E CB -0.222 29.500 29.700 0.038 0.000 0.751 225 E HN 0.601 nan 8.360 nan 0.000 0.491 226 D N -0.651 119.763 120.400 0.023 0.000 2.277 226 D HA -0.058 4.582 4.640 -0.001 0.000 0.208 226 D C 1.185 177.508 176.300 0.039 0.000 0.962 226 D CA 0.535 54.527 54.000 -0.014 0.000 0.865 226 D CB 0.210 40.959 40.800 -0.084 0.000 0.939 226 D HN 0.149 nan 8.370 nan 0.000 0.510 227 L N 0.426 121.721 121.223 0.121 0.000 2.408 227 L HA 0.017 4.357 4.340 -0.001 0.000 0.215 227 L C 2.542 179.536 176.870 0.207 0.000 1.081 227 L CA 0.837 55.801 54.840 0.207 0.000 0.840 227 L CB -1.180 41.093 42.059 0.355 0.000 1.002 227 L HN 0.039 nan 8.230 nan 0.000 0.468 228 T N -3.102 111.597 114.554 0.242 0.000 2.737 228 T HA -0.166 4.184 4.350 -0.001 0.000 0.269 228 T C 2.043 176.789 174.700 0.076 0.000 1.040 228 T CA 1.305 63.505 62.100 0.167 0.000 1.142 228 T CB -1.035 67.961 68.868 0.213 0.000 0.861 228 T HN 0.299 nan 8.240 nan 0.000 0.456 229 G N 1.244 110.088 108.800 0.073 0.000 2.446 229 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.217 229 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.217 229 G C 1.523 176.473 174.900 0.083 0.000 1.168 229 G CA 1.281 46.418 45.100 0.062 0.000 0.771 229 G HN 0.491 nan 8.290 nan 0.000 0.551 230 M N 1.587 121.229 119.600 0.069 0.000 2.175 230 M HA 0.251 4.731 4.480 -0.001 0.000 0.264 230 M C 2.644 178.999 176.300 0.092 0.000 1.063 230 M CA 1.421 56.795 55.300 0.123 0.000 1.119 230 M CB -0.541 32.126 32.600 0.112 0.000 1.377 230 M HN 0.227 nan 8.290 nan 0.000 0.415 231 A N 0.074 122.848 122.820 -0.075 0.000 1.940 231 A HA -0.150 4.170 4.320 -0.001 0.000 0.219 231 A C 2.190 179.801 177.584 0.045 0.000 1.176 231 A CA 2.068 53.964 52.037 -0.234 0.000 0.631 231 A CB -1.068 17.386 19.000 -0.910 0.000 0.814 231 A HN 0.611 nan 8.150 nan 0.000 0.446 232 I N -2.420 118.199 120.570 0.081 0.000 2.277 232 I HA -0.132 4.038 4.170 -0.001 0.000 0.243 232 I C 2.302 178.428 176.117 0.015 0.000 1.094 232 I CA 1.157 62.461 61.300 0.006 0.000 1.393 232 I CB -0.374 37.636 38.000 0.017 0.000 1.078 232 I HN 0.397 nan 8.210 nan 0.000 0.417 233 F N 1.927 121.859 119.950 -0.030 0.000 2.091 233 F HA -0.244 4.282 4.527 -0.001 0.000 0.299 233 F C 2.194 177.995 175.800 0.001 0.000 1.103 233 F CA 1.736 59.730 58.000 -0.009 0.000 1.228 233 F CB -0.383 38.629 39.000 0.020 0.000 0.984 233 F HN -0.104 nan 8.300 nan 0.000 0.477 234 L N -0.311 120.914 121.223 0.003 0.000 2.353 234 L HA -0.164 4.175 4.340 -0.001 0.000 0.220 234 L C 2.305 179.082 176.870 -0.154 0.000 1.133 234 L CA 0.905 55.689 54.840 -0.094 0.000 0.798 234 L CB -0.864 41.212 42.059 0.029 0.000 0.922 234 L HN 0.300 nan 8.230 nan 0.000 0.445 235 A N -0.982 121.749 122.820 -0.149 0.000 2.275 235 A HA 0.093 4.412 4.320 -0.001 0.000 0.212 235 A C 1.146 178.612 177.584 -0.196 0.000 1.201 235 A CA 0.454 52.398 52.037 -0.155 0.000 0.843 235 A CB -0.377 18.514 19.000 -0.182 0.000 0.873 235 A HN 0.385 nan 8.150 nan 0.000 0.492 236 T N -3.500 110.902 114.554 -0.253 0.000 2.912 236 T HA 0.443 4.793 4.350 -0.001 0.000 0.280 236 T C -1.779 172.786 174.700 -0.225 0.000 0.989 236 T CA -1.642 60.321 62.100 -0.229 0.000 0.995 236 T CB 1.458 70.193 68.868 -0.222 0.000 1.077 236 T HN -0.001 nan 8.240 nan 0.000 0.531 237 P HA 0.032 nan 4.420 nan 0.000 0.234 237 P C 0.765 177.993 177.300 -0.121 0.000 1.167 237 P CA 0.654 63.685 63.100 -0.114 0.000 0.763 237 P CB 0.102 31.758 31.700 -0.073 0.000 0.835 238 E N -0.194 119.898 120.200 -0.179 0.000 2.516 238 E HA 0.062 4.412 4.350 -0.001 0.000 0.199 238 E C 1.344 177.807 176.600 -0.227 0.000 1.069 238 E CA 0.291 56.609 56.400 -0.137 0.000 0.876 238 E CB -0.033 29.640 29.700 -0.045 0.000 0.843 238 E HN 0.246 nan 8.360 nan 0.000 0.530 239 A N 0.487 123.102 122.820 -0.342 0.000 2.508 239 A HA 0.068 4.388 4.320 -0.001 0.000 0.257 239 A C 0.816 178.349 177.584 -0.085 0.000 1.226 239 A CA -0.258 51.616 52.037 -0.272 0.000 0.947 239 A CB 0.369 19.070 19.000 -0.498 0.000 1.079 239 A HN -0.033 nan 8.150 nan 0.000 0.531 240 D N -0.972 119.401 120.400 -0.045 0.000 2.271 240 D HA -0.170 4.469 4.640 -0.001 0.000 0.207 240 D C 0.828 177.185 176.300 0.095 0.000 0.983 240 D CA 1.352 55.358 54.000 0.011 0.000 0.878 240 D CB -0.147 40.667 40.800 0.023 0.000 0.920 240 D HN 0.593 nan 8.370 nan 0.000 0.479 241 Y N 0.198 120.486 120.300 -0.021 0.000 2.468 241 Y HA 0.295 4.845 4.550 -0.000 0.000 0.268 241 Y C 0.247 176.159 175.900 0.019 0.000 1.177 241 Y CA -0.339 57.763 58.100 0.003 0.000 1.265 241 Y CB 0.150 38.621 38.460 0.018 0.000 1.103 241 Y HN -0.171 nan 8.280 nan 0.000 0.522 242 I N 1.682 122.266 120.570 0.024 0.000 2.297 242 I HA 0.252 4.422 4.170 -0.001 0.000 0.291 242 I C -0.921 175.135 176.117 -0.101 0.000 1.033 242 I CA -0.511 60.782 61.300 -0.011 0.000 1.253 242 I CB 0.627 38.672 38.000 0.075 0.000 1.396 242 I HN -0.301 nan 8.210 nan 0.000 0.476 243 V N 5.532 125.361 119.914 -0.142 0.000 2.588 243 V HA 0.540 4.660 4.120 -0.001 0.000 0.304 243 V C 0.588 176.607 176.094 -0.125 0.000 1.042 243 V CA -0.747 61.471 62.300 -0.137 0.000 0.877 243 V CB 1.638 33.368 31.823 -0.155 0.000 0.996 243 V HN 0.902 nan 8.190 nan 0.000 0.425 244 A N 3.566 126.317 122.820 -0.114 0.000 2.745 244 A HA -0.161 4.159 4.320 -0.001 0.000 0.296 244 A C 0.304 177.821 177.584 -0.111 0.000 1.500 244 A CA 0.902 52.880 52.037 -0.098 0.000 0.766 244 A CB -1.412 17.545 19.000 -0.072 0.000 1.030 244 A HN 0.712 nan 8.150 nan 0.000 0.489 245 Q N -0.640 119.051 119.800 -0.182 0.000 2.351 245 Q HA 0.732 5.072 4.340 -0.001 0.000 0.273 245 Q C -0.378 175.466 176.000 -0.260 0.000 1.077 245 Q CA -0.193 55.474 55.803 -0.227 0.000 0.843 245 Q CB 1.774 30.264 28.738 -0.414 0.000 1.367 245 Q HN 0.480 nan 8.270 nan 0.000 0.449 246 T N 1.685 116.153 114.554 -0.142 0.000 2.864 246 T HA 0.448 4.798 4.350 -0.001 0.000 0.299 246 T C -0.836 173.938 174.700 0.124 0.000 1.011 246 T CA -0.358 61.715 62.100 -0.046 0.000 0.975 246 T CB 0.105 68.981 68.868 0.014 0.000 0.962 246 T HN 0.277 nan 8.240 nan 0.000 0.448 247 Y N 2.733 123.070 120.300 0.061 0.000 2.341 247 Y HA 0.337 4.886 4.550 -0.001 0.000 0.340 247 Y C 0.657 176.601 175.900 0.072 0.000 0.997 247 Y CA -1.370 56.770 58.100 0.066 0.000 1.149 247 Y CB 1.020 39.520 38.460 0.067 0.000 1.171 247 Y HN 0.455 nan 8.280 nan 0.000 0.494 248 N N 2.876 121.718 118.700 0.237 0.000 2.430 248 N HA 0.207 4.946 4.740 -0.001 0.000 0.265 248 N C -0.869 174.713 175.510 0.119 0.000 1.100 248 N CA -0.162 52.992 53.050 0.173 0.000 0.961 248 N CB 1.507 40.108 38.487 0.189 0.000 1.075 248 N HN 0.314 nan 8.380 nan 0.000 0.478 249 V N 2.414 122.392 119.914 0.107 0.000 2.260 249 V HA 0.187 4.307 4.120 -0.001 0.000 0.263 249 V C -0.328 175.796 176.094 0.050 0.000 1.036 249 V CA -0.584 61.752 62.300 0.060 0.000 0.874 249 V CB 0.284 32.147 31.823 0.067 0.000 1.116 249 V HN 0.686 nan 8.190 nan 0.000 0.454 250 D N 0.950 121.381 120.400 0.052 0.000 2.620 250 D HA 0.225 4.864 4.640 -0.001 0.000 0.260 250 D C 1.335 177.658 176.300 0.037 0.000 1.367 250 D CA 0.173 54.208 54.000 0.058 0.000 0.805 250 D CB 0.514 41.385 40.800 0.119 0.000 1.096 250 D HN 0.517 nan 8.370 nan 0.000 0.488 251 G N 0.157 108.948 108.800 -0.014 0.000 2.233 251 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.270 251 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.270 251 G C 1.236 176.209 174.900 0.121 0.000 1.011 251 G CA 0.651 45.769 45.100 0.029 0.000 0.762 251 G HN 1.502 nan 8.290 nan 0.000 0.511 252 G N -1.218 107.636 108.800 0.090 0.000 2.176 252 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.232 252 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.232 252 G C 0.922 175.876 174.900 0.090 0.000 0.986 252 G CA 0.741 45.889 45.100 0.079 0.000 0.643 252 G HN 0.903 nan 8.290 nan 0.000 0.522 253 N N -0.924 117.855 118.700 0.131 0.000 2.137 253 N HA -0.036 4.703 4.740 -0.001 0.000 0.190 253 N C 0.616 176.301 175.510 0.291 0.000 1.017 253 N CA 1.727 54.886 53.050 0.182 0.000 0.859 253 N CB -0.005 38.593 38.487 0.185 0.000 1.002 253 N HN 0.666 nan 8.380 nan 0.000 0.428 254 W N 0.019 121.347 121.300 0.048 0.000 3.138 254 W HA 0.403 5.062 4.660 -0.000 0.000 0.331 254 W C -1.477 175.067 176.519 0.042 0.000 1.166 254 W CA -0.619 56.753 57.345 0.046 0.000 1.212 254 W CB 0.902 30.394 29.460 0.053 0.000 1.399 254 W HN -0.244 nan 8.180 nan 0.000 0.514 255 M N 4.760 124.036 119.600 -0.541 0.000 2.114 255 M HA 0.322 4.801 4.480 -0.001 0.000 0.332 255 M C -0.246 175.938 176.300 -0.194 0.000 1.014 255 M CA -0.138 54.998 55.300 -0.274 0.000 0.956 255 M CB 1.821 34.258 32.600 -0.272 0.000 1.551 255 M HN 0.088 nan 8.290 nan 0.000 0.427 256 S N 0.000 115.711 115.700 0.018 0.000 2.498 256 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 256 S CA 0.000 58.256 58.200 0.094 0.000 1.107 256 S CB 0.000 63.330 63.200 0.216 0.000 0.593 256 S HN 0.000 nan 8.310 nan 0.000 0.517