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 1ryz_1_B DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.609 174.600 0.015 0.000 1.055 4 S CA 0.000 58.207 58.200 0.011 0.000 1.107 4 S CB 0.000 63.200 63.200 0.001 0.000 0.593 5 D N 1.084 121.489 120.400 0.009 0.000 2.735 5 D HA 0.273 4.913 4.640 -0.001 0.000 0.267 5 D C 1.179 177.501 176.300 0.037 0.000 1.081 5 D CA 1.821 55.830 54.000 0.015 0.000 0.980 5 D CB 0.522 41.323 40.800 0.002 0.000 1.129 5 D HN 0.432 nan 8.370 nan 0.000 0.459 6 V N -1.862 118.075 119.914 0.038 0.000 3.420 6 V HA 0.426 4.545 4.120 -0.001 0.000 0.295 6 V C 0.857 177.042 176.094 0.152 0.000 1.201 6 V CA -0.656 61.695 62.300 0.085 0.000 0.995 6 V CB 0.765 32.624 31.823 0.060 0.000 1.244 6 V HN 0.103 nan 8.190 nan 0.000 0.466 7 F N 0.129 120.097 119.950 0.030 0.000 2.485 7 F HA 0.317 4.843 4.527 -0.001 0.000 0.274 7 F C 2.265 178.086 175.800 0.034 0.000 0.963 7 F CA 1.518 59.524 58.000 0.009 0.000 1.169 7 F CB -0.674 38.311 39.000 -0.024 0.000 1.145 7 F HN 0.601 nan 8.300 nan 0.000 0.682 8 H N 0.675 119.567 119.070 -0.297 0.000 2.489 8 H HA -0.051 4.504 4.556 -0.001 0.000 0.295 8 H C 1.923 177.233 175.328 -0.030 0.000 1.082 8 H CA 2.141 58.057 56.048 -0.220 0.000 1.295 8 H CB -0.147 29.706 29.762 0.151 0.000 1.380 8 H HN 0.277 nan 8.280 nan 0.000 0.548 9 L N -2.426 118.756 121.223 -0.067 0.000 2.276 9 L HA 0.236 4.575 4.340 -0.001 0.000 0.194 9 L C 1.593 178.229 176.870 -0.390 0.000 1.099 9 L CA 0.681 55.444 54.840 -0.129 0.000 0.800 9 L CB -0.005 41.988 42.059 -0.110 0.000 0.994 9 L HN 0.475 nan 8.230 nan 0.000 0.475 10 G N 0.890 109.498 108.800 -0.319 0.000 2.140 10 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.211 10 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.211 10 G C -0.242 174.549 174.900 -0.181 0.000 1.013 10 G CA -0.213 44.684 45.100 -0.337 0.000 0.705 10 G HN 0.134 nan 8.290 nan 0.000 0.508 11 L N -0.385 120.767 121.223 -0.119 0.000 2.313 11 L HA 0.965 5.304 4.340 -0.001 0.000 0.268 11 L C 0.487 177.329 176.870 -0.047 0.000 1.010 11 L CA -0.623 54.171 54.840 -0.077 0.000 0.814 11 L CB 2.257 44.277 42.059 -0.064 0.000 1.304 11 L HN 0.258 nan 8.230 nan 0.000 0.441 12 T N -1.436 113.096 114.554 -0.036 0.000 2.883 12 T HA 0.293 4.643 4.350 -0.001 0.000 0.296 12 T C -0.450 174.238 174.700 -0.020 0.000 1.117 12 T CA -0.845 61.242 62.100 -0.022 0.000 1.006 12 T CB 1.495 70.352 68.868 -0.018 0.000 1.191 12 T HN 0.544 nan 8.240 nan 0.000 0.508 13 K N 2.934 123.326 120.400 -0.013 0.000 2.620 13 K HA 0.091 4.411 4.320 -0.001 0.000 0.234 13 K C 0.570 177.161 176.600 -0.014 0.000 1.194 13 K CA 0.385 56.664 56.287 -0.013 0.000 1.186 13 K CB -0.709 31.786 32.500 -0.008 0.000 1.270 13 K HN 0.616 nan 8.250 nan 0.000 0.235 14 N N -0.363 118.326 118.700 -0.019 0.000 1.874 14 N HA -0.053 4.686 4.740 -0.001 0.000 0.244 14 N C -0.130 175.366 175.510 -0.024 0.000 1.422 14 N CA 0.105 53.144 53.050 -0.019 0.000 0.727 14 N CB 0.572 39.049 38.487 -0.017 0.000 1.128 14 N HN 0.087 nan 8.380 nan 0.000 0.566 15 D N 0.496 120.879 120.400 -0.028 0.000 2.327 15 D HA 0.113 4.752 4.640 -0.001 0.000 0.205 15 D C 1.589 177.872 176.300 -0.028 0.000 0.989 15 D CA 0.391 54.370 54.000 -0.035 0.000 0.873 15 D CB 0.366 41.140 40.800 -0.045 0.000 0.955 15 D HN 0.234 nan 8.370 nan 0.000 0.515 16 L N 0.046 121.254 121.223 -0.025 0.000 2.446 16 L HA 0.119 4.458 4.340 -0.001 0.000 0.219 16 L C 0.530 177.387 176.870 -0.021 0.000 1.116 16 L CA 0.576 55.402 54.840 -0.024 0.000 0.844 16 L CB -0.740 41.302 42.059 -0.028 0.000 0.970 16 L HN 0.028 nan 8.230 nan 0.000 0.457 17 Q N 0.488 120.276 119.800 -0.019 0.000 2.468 17 Q HA -0.179 4.160 4.340 -0.001 0.000 0.289 17 Q C 0.805 176.794 176.000 -0.018 0.000 1.299 17 Q CA 0.909 56.702 55.803 -0.017 0.000 0.838 17 Q CB -2.078 26.652 28.738 -0.013 0.000 1.195 17 Q HN 0.663 nan 8.270 nan 0.000 0.456 18 G N -0.773 108.015 108.800 -0.020 0.000 2.402 18 G HA2 0.041 4.000 3.960 -0.001 0.000 0.206 18 G HA3 0.041 4.000 3.960 -0.001 0.000 0.206 18 G C 0.092 174.975 174.900 -0.029 0.000 0.637 18 G CA 0.750 45.837 45.100 -0.022 0.000 0.974 18 G HN 1.053 nan 8.290 nan 0.000 0.308 19 A N 2.112 124.909 122.820 -0.039 0.000 2.443 19 A HA 0.968 5.288 4.320 -0.001 0.000 0.278 19 A C 0.609 178.152 177.584 -0.069 0.000 1.252 19 A CA 0.190 52.195 52.037 -0.053 0.000 0.816 19 A CB 1.170 20.134 19.000 -0.061 0.000 1.369 19 A HN 0.832 nan 8.150 nan 0.000 0.446 20 Q N -1.225 118.518 119.800 -0.096 0.000 1.977 20 Q HA 0.319 4.659 4.340 -0.001 0.000 0.214 20 Q C -0.454 175.431 176.000 -0.192 0.000 0.740 20 Q CA 0.015 55.749 55.803 -0.116 0.000 0.893 20 Q CB 1.133 29.825 28.738 -0.076 0.000 1.203 20 Q HN 0.603 nan 8.270 nan 0.000 0.436 21 L N 0.206 121.311 121.223 -0.197 0.000 2.279 21 L HA 0.966 5.305 4.340 -0.001 0.000 0.262 21 L C -1.795 174.905 176.870 -0.282 0.000 1.019 21 L CA -0.786 53.902 54.840 -0.254 0.000 0.823 21 L CB 2.158 44.129 42.059 -0.147 0.000 1.358 21 L HN -0.021 nan 8.230 nan 0.000 0.432 22 A N 2.456 125.095 122.820 -0.302 0.000 2.585 22 A HA 0.495 4.815 4.320 -0.001 0.000 0.299 22 A C -1.428 176.112 177.584 -0.073 0.000 1.047 22 A CA -0.600 51.321 52.037 -0.193 0.000 0.723 22 A CB 0.739 19.589 19.000 -0.250 0.000 1.275 22 A HN 0.399 nan 8.150 nan 0.000 0.408 23 I N 0.944 121.515 120.570 0.001 0.000 3.110 23 I HA 0.619 4.788 4.170 -0.001 0.000 0.314 23 I C 0.440 176.615 176.117 0.097 0.000 1.020 23 I CA -0.471 60.856 61.300 0.044 0.000 1.169 23 I CB 1.397 39.411 38.000 0.023 0.000 1.437 23 I HN 1.108 nan 8.210 nan 0.000 0.595 24 V N 0.570 120.540 119.914 0.094 0.000 2.757 24 V HA 0.397 4.516 4.120 -0.001 0.000 0.262 24 V C -2.898 173.238 176.094 0.070 0.000 0.971 24 V CA -1.076 61.286 62.300 0.103 0.000 0.906 24 V CB 1.240 33.144 31.823 0.135 0.000 1.056 24 V HN 0.594 nan 8.190 nan 0.000 0.489 25 P HA 0.337 nan 4.420 nan 0.000 0.297 25 P C 1.092 178.425 177.300 0.054 0.000 1.319 25 P CA 0.282 63.407 63.100 0.042 0.000 0.810 25 P CB 2.051 33.764 31.700 0.022 0.000 0.947 26 G N 3.476 112.304 108.800 0.046 0.000 2.469 26 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.219 26 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.219 26 G C 0.459 175.385 174.900 0.043 0.000 1.150 26 G CA 0.583 45.713 45.100 0.051 0.000 0.763 26 G HN 0.558 nan 8.290 nan 0.000 0.561 27 D N 0.534 120.949 120.400 0.026 0.000 2.383 27 D HA 0.182 4.821 4.640 -0.001 0.000 0.252 27 D C -0.867 175.449 176.300 0.026 0.000 1.166 27 D CA -2.239 51.769 54.000 0.014 0.000 0.879 27 D CB 1.706 42.507 40.800 0.001 0.000 1.164 27 D HN 0.081 nan 8.370 nan 0.000 0.462 28 P HA -0.032 nan 4.420 nan 0.000 0.231 28 P C 0.203 177.528 177.300 0.043 0.000 1.168 28 P CA 0.560 63.693 63.100 0.056 0.000 0.779 28 P CB 0.313 32.046 31.700 0.055 0.000 0.844 29 E N -0.277 119.932 120.200 0.014 0.000 2.416 29 E HA 0.052 4.401 4.350 -0.001 0.000 0.189 29 E C 1.860 178.438 176.600 -0.037 0.000 1.091 29 E CA -0.013 56.386 56.400 -0.003 0.000 0.889 29 E CB -0.228 29.469 29.700 -0.006 0.000 1.015 29 E HN 0.143 nan 8.360 nan 0.000 0.479 30 R N -0.343 120.131 120.500 -0.044 0.000 2.394 30 R HA 0.048 4.388 4.340 -0.001 0.000 0.220 30 R C 1.483 177.708 176.300 -0.125 0.000 0.887 30 R CA 0.255 56.311 56.100 -0.073 0.000 1.034 30 R CB 0.512 30.788 30.300 -0.041 0.000 1.179 30 R HN 0.054 nan 8.270 nan 0.000 0.561 31 V N 1.599 121.442 119.914 -0.117 0.000 2.252 31 V HA -0.256 3.864 4.120 -0.001 0.000 0.249 31 V C 1.789 177.565 176.094 -0.530 0.000 1.056 31 V CA 2.080 64.265 62.300 -0.193 0.000 1.022 31 V CB -0.509 31.299 31.823 -0.025 0.000 0.641 31 V HN 0.376 nan 8.190 nan 0.000 0.445 32 E N -0.312 119.493 120.200 -0.659 0.000 2.333 32 E HA -0.212 4.137 4.350 -0.001 0.000 0.200 32 E C 2.055 178.310 176.600 -0.574 0.000 1.010 32 E CA 0.780 56.627 56.400 -0.922 0.000 0.841 32 E CB 0.012 29.429 29.700 -0.472 0.000 0.757 32 E HN 0.489 nan 8.360 nan 0.000 0.508 33 K N -0.171 120.018 120.400 -0.352 0.000 2.308 33 K HA 0.057 4.376 4.320 -0.001 0.000 0.197 33 K C 1.939 178.420 176.600 -0.198 0.000 1.049 33 K CA 0.043 56.190 56.287 -0.232 0.000 0.991 33 K CB 0.259 32.667 32.500 -0.153 0.000 0.836 33 K HN 0.088 nan 8.250 nan 0.000 0.500 34 I N 1.729 122.180 120.570 -0.198 0.000 2.072 34 I HA -0.217 3.953 4.170 -0.001 0.000 0.235 34 I C 2.406 178.441 176.117 -0.136 0.000 1.058 34 I CA 1.512 62.732 61.300 -0.133 0.000 1.320 34 I CB -1.410 36.532 38.000 -0.096 0.000 1.047 34 I HN 0.002 nan 8.210 nan 0.000 0.397 35 A N 0.874 123.588 122.820 -0.177 0.000 1.986 35 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 35 A C 2.396 179.906 177.584 -0.124 0.000 1.171 35 A CA 1.934 53.898 52.037 -0.121 0.000 0.640 35 A CB -0.882 18.065 19.000 -0.089 0.000 0.811 35 A HN 0.498 nan 8.150 nan 0.000 0.451 36 A N -1.648 121.050 122.820 -0.203 0.000 2.234 36 A HA 0.067 4.386 4.320 -0.001 0.000 0.216 36 A C 1.605 179.137 177.584 -0.086 0.000 1.167 36 A CA 1.410 53.360 52.037 -0.145 0.000 0.698 36 A CB -0.340 18.556 19.000 -0.174 0.000 0.779 36 A HN 0.464 nan 8.150 nan 0.000 0.475 37 L N -1.264 119.912 121.223 -0.079 0.000 2.769 37 L HA 0.440 4.780 4.340 -0.001 0.000 0.240 37 L C 0.039 176.887 176.870 -0.037 0.000 1.163 37 L CA 0.435 55.241 54.840 -0.056 0.000 0.962 37 L CB -0.017 42.006 42.059 -0.060 0.000 1.258 37 L HN 0.327 nan 8.230 nan 0.000 0.513 38 M N -0.923 118.660 119.600 -0.028 0.000 2.446 38 M HA 0.331 4.810 4.480 -0.001 0.000 0.294 38 M C -0.973 175.329 176.300 0.004 0.000 1.158 38 M CA -0.833 54.460 55.300 -0.011 0.000 0.899 38 M CB 1.984 34.580 32.600 -0.007 0.000 1.687 38 M HN -0.159 nan 8.290 nan 0.000 0.455 39 D N 2.543 122.946 120.400 0.005 0.000 2.419 39 D HA 0.024 4.663 4.640 -0.001 0.000 0.236 39 D C -0.003 176.312 176.300 0.025 0.000 1.165 39 D CA 0.689 54.696 54.000 0.012 0.000 0.882 39 D CB 0.490 41.294 40.800 0.007 0.000 1.201 39 D HN 0.549 nan 8.370 nan 0.000 0.443 40 K N -0.599 119.820 120.400 0.032 0.000 3.162 40 K HA -0.122 4.197 4.320 -0.001 0.000 0.268 40 K C -2.380 174.265 176.600 0.076 0.000 1.062 40 K CA 0.122 56.434 56.287 0.043 0.000 0.769 40 K CB -0.946 31.572 32.500 0.030 0.000 1.274 40 K HN 0.402 nan 8.250 nan 0.000 0.478 41 P HA 0.132 nan 4.420 nan 0.000 0.284 41 P C -0.359 177.119 177.300 0.296 0.000 1.343 41 P CA -0.166 63.049 63.100 0.191 0.000 0.826 41 P CB 1.092 32.870 31.700 0.130 0.000 0.956 42 V N 2.056 122.146 119.914 0.294 0.000 2.735 42 V HA 0.544 4.663 4.120 -0.001 0.000 0.310 42 V C -0.506 175.409 176.094 -0.298 0.000 1.061 42 V CA -1.310 61.041 62.300 0.085 0.000 0.913 42 V CB 2.426 34.242 31.823 -0.013 0.000 1.005 42 V HN 0.329 nan 8.190 nan 0.000 0.428 43 K N 3.523 123.320 120.400 -1.005 0.000 2.234 43 K HA 0.534 4.853 4.320 -0.001 0.000 0.282 43 K C 0.013 176.141 176.600 -0.786 0.000 1.039 43 K CA -0.472 54.747 56.287 -1.780 0.000 0.928 43 K CB 1.449 32.915 32.500 -1.723 0.000 1.039 43 K HN 0.885 nan 8.250 nan 0.000 0.470 44 L N 2.851 123.687 121.223 -0.646 0.000 2.425 44 L HA 0.338 4.677 4.340 -0.001 0.000 0.215 44 L C 0.417 177.152 176.870 -0.225 0.000 1.065 44 L CA 0.301 54.953 54.840 -0.314 0.000 0.842 44 L CB 0.570 42.516 42.059 -0.189 0.000 1.033 44 L HN 0.834 nan 8.230 nan 0.000 0.474 45 A N -1.625 121.063 122.820 -0.221 0.000 2.410 45 A HA 0.548 4.868 4.320 -0.001 0.000 0.300 45 A C -0.837 176.739 177.584 -0.013 0.000 1.077 45 A CA 0.000 51.984 52.037 -0.089 0.000 0.610 45 A CB 0.850 19.812 19.000 -0.062 0.000 1.371 45 A HN -0.250 nan 8.150 nan 0.000 0.510 46 S N -0.428 115.323 115.700 0.085 0.000 2.680 46 S HA 0.424 4.893 4.470 -0.001 0.000 0.153 46 S C -0.859 173.827 174.600 0.144 0.000 1.224 46 S CA -0.292 57.972 58.200 0.106 0.000 1.197 46 S CB -0.588 62.649 63.200 0.061 0.000 1.634 46 S HN 0.788 nan 8.310 nan 0.000 0.422 47 H N 1.673 120.745 119.070 0.004 0.000 2.408 47 H HA 0.556 5.111 4.556 -0.001 0.000 0.345 47 H C 1.662 176.947 175.328 -0.073 0.000 1.547 47 H CA -0.175 55.856 56.048 -0.028 0.000 1.447 47 H CB 0.397 30.155 29.762 -0.007 0.000 1.686 47 H HN 0.209 nan 8.280 nan 0.000 0.625 48 R N 0.199 120.663 120.500 -0.061 0.000 2.726 48 R HA -0.295 4.044 4.340 -0.001 0.000 0.325 48 R C 1.239 177.382 176.300 -0.261 0.000 0.806 48 R CA 2.446 58.411 56.100 -0.224 0.000 0.460 48 R CB -0.824 29.233 30.300 -0.406 0.000 0.632 48 R HN 0.759 nan 8.270 nan 0.000 0.272 49 E N -0.952 118.947 120.200 -0.502 0.000 2.601 49 E HA 0.201 4.551 4.350 -0.001 0.000 0.219 49 E C -0.237 176.265 176.600 -0.164 0.000 0.964 49 E CA -0.043 56.173 56.400 -0.306 0.000 1.050 49 E CB 0.278 29.787 29.700 -0.318 0.000 1.068 49 E HN 0.336 nan 8.360 nan 0.000 0.496 50 F N 1.608 121.596 119.950 0.065 0.000 2.678 50 F HA 0.181 4.707 4.527 -0.001 0.000 0.358 50 F C 0.252 176.101 175.800 0.081 0.000 1.256 50 F CA -0.172 57.867 58.000 0.066 0.000 1.278 50 F CB 0.113 39.147 39.000 0.057 0.000 1.681 50 F HN -0.250 nan 8.300 nan 0.000 0.661 51 T N 0.786 115.480 114.554 0.234 0.000 3.474 51 T HA -0.043 4.306 4.350 -0.001 0.000 0.270 51 T C 0.564 175.429 174.700 0.275 0.000 1.079 51 T CA -0.050 62.185 62.100 0.225 0.000 1.110 51 T CB -0.031 68.975 68.868 0.230 0.000 1.087 51 T HN 0.408 nan 8.240 nan 0.000 0.784 52 S N 2.927 118.740 115.700 0.189 0.000 2.533 52 S HA 0.359 4.828 4.470 -0.001 0.000 0.282 52 S C -0.802 173.872 174.600 0.122 0.000 1.304 52 S CA -0.496 57.795 58.200 0.152 0.000 1.063 52 S CB 0.228 63.462 63.200 0.057 0.000 0.881 52 S HN 0.635 nan 8.310 nan 0.000 0.493 53 W N 3.047 124.359 121.300 0.020 0.000 3.031 53 W HA 0.607 5.266 4.660 -0.001 0.000 0.337 53 W C 0.041 176.559 176.519 -0.001 0.000 1.187 53 W CA -0.885 56.465 57.345 0.009 0.000 1.166 53 W CB 1.598 31.064 29.460 0.011 0.000 1.437 53 W HN 0.620 nan 8.180 nan 0.000 0.551 54 R N 1.524 122.179 120.500 0.257 0.000 2.837 54 R HA 0.940 5.279 4.340 -0.001 0.000 0.271 54 R C -1.086 175.311 176.300 0.162 0.000 0.993 54 R CA -0.494 55.693 56.100 0.145 0.000 0.931 54 R CB 1.976 32.308 30.300 0.054 0.000 1.206 54 R HN 0.624 nan 8.270 nan 0.000 0.474 55 A N 1.305 124.181 122.820 0.092 0.000 2.515 55 A HA 0.457 4.776 4.320 -0.001 0.000 0.299 55 A C -1.790 175.815 177.584 0.034 0.000 1.179 55 A CA -0.696 51.385 52.037 0.073 0.000 0.656 55 A CB 1.816 20.856 19.000 0.068 0.000 1.306 55 A HN 0.687 nan 8.150 nan 0.000 0.459 56 E N -0.116 120.099 120.200 0.025 0.000 2.246 56 E HA 0.540 4.889 4.350 -0.001 0.000 0.266 56 E C -2.268 174.334 176.600 0.003 0.000 0.880 56 E CA -0.604 55.802 56.400 0.009 0.000 0.762 56 E CB 1.788 31.494 29.700 0.009 0.000 1.180 56 E HN 0.522 nan 8.360 nan 0.000 0.416 57 L N 4.661 125.881 121.223 -0.005 0.000 2.343 57 L HA 0.363 4.702 4.340 -0.001 0.000 0.278 57 L C -1.061 175.803 176.870 -0.011 0.000 0.996 57 L CA 0.031 54.866 54.840 -0.009 0.000 0.831 57 L CB 1.202 43.253 42.059 -0.014 0.000 1.232 57 L HN 0.618 nan 8.230 nan 0.000 0.413 58 D N 4.582 124.976 120.400 -0.010 0.000 2.697 58 D HA -0.164 4.476 4.640 -0.001 0.000 0.238 58 D C 1.232 177.526 176.300 -0.010 0.000 1.152 58 D CA 1.676 55.670 54.000 -0.010 0.000 0.666 58 D CB -0.890 39.902 40.800 -0.013 0.000 1.037 58 D HN 1.191 nan 8.370 nan 0.000 0.423 59 G N -0.457 108.339 108.800 -0.007 0.000 2.186 59 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.266 59 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.266 59 G C 0.383 175.278 174.900 -0.009 0.000 0.982 59 G CA 1.169 46.265 45.100 -0.007 0.000 0.670 59 G HN 0.551 nan 8.290 nan 0.000 0.533 60 K N -0.005 120.389 120.400 -0.011 0.000 2.208 60 K HA 0.746 5.066 4.320 -0.001 0.000 0.247 60 K C 0.285 176.876 176.600 -0.014 0.000 0.953 60 K CA -0.286 55.992 56.287 -0.015 0.000 0.837 60 K CB 1.900 34.388 32.500 -0.020 0.000 1.131 60 K HN 0.418 nan 8.250 nan 0.000 0.431 61 A N 1.740 124.549 122.820 -0.018 0.000 2.409 61 A HA 0.391 4.711 4.320 -0.001 0.000 0.267 61 A C -0.422 177.147 177.584 -0.025 0.000 1.127 61 A CA -0.381 51.646 52.037 -0.016 0.000 0.795 61 A CB 0.098 19.087 19.000 -0.019 0.000 1.061 61 A HN 0.382 nan 8.150 nan 0.000 0.502 62 V N 4.512 124.417 119.914 -0.015 0.000 2.531 62 V HA 0.310 4.429 4.120 -0.001 0.000 0.301 62 V C -0.501 175.591 176.094 -0.004 0.000 1.034 62 V CA -0.485 61.802 62.300 -0.022 0.000 0.865 62 V CB 1.720 33.533 31.823 -0.016 0.000 0.995 62 V HN 0.707 nan 8.190 nan 0.000 0.424 63 I N 5.277 125.834 120.570 -0.021 0.000 2.417 63 I HA 0.248 4.417 4.170 -0.001 0.000 0.283 63 I C 0.254 176.391 176.117 0.034 0.000 1.121 63 I CA -0.438 60.867 61.300 0.008 0.000 1.211 63 I CB 0.744 38.734 38.000 -0.018 0.000 1.492 63 I HN 0.269 nan 8.210 nan 0.000 0.522 64 V N 3.848 123.803 119.914 0.068 0.000 2.694 64 V HA 0.029 4.149 4.120 -0.001 0.000 0.306 64 V C 0.573 176.742 176.094 0.124 0.000 1.054 64 V CA 0.144 62.492 62.300 0.079 0.000 1.161 64 V CB 1.153 33.017 31.823 0.069 0.000 0.916 64 V HN 0.890 nan 8.190 nan 0.000 0.490 65 C N 4.488 123.859 119.300 0.118 0.000 3.288 65 C HA 0.802 5.261 4.460 -0.001 0.000 0.318 65 C C 0.026 175.105 174.990 0.148 0.000 1.356 65 C CA -0.009 59.096 59.018 0.145 0.000 1.359 65 C CB 1.758 29.571 27.740 0.122 0.000 1.688 65 C HN 1.099 nan 8.230 nan 0.000 0.467 66 S N 1.151 116.963 115.700 0.187 0.000 2.578 66 S HA 0.723 5.192 4.470 -0.001 0.000 0.301 66 S C 0.368 175.126 174.600 0.262 0.000 1.091 66 S CA 0.272 58.582 58.200 0.184 0.000 1.032 66 S CB 1.670 64.966 63.200 0.160 0.000 1.064 66 S HN 1.023 nan 8.310 nan 0.000 0.508 67 T N -0.335 114.338 114.554 0.198 0.000 3.246 67 T HA 0.683 5.033 4.350 -0.001 0.000 0.231 67 T C 1.085 175.915 174.700 0.217 0.000 0.986 67 T CA 0.326 62.567 62.100 0.234 0.000 1.340 67 T CB -0.930 68.007 68.868 0.115 0.000 1.063 67 T HN 1.849 nan 8.240 nan 0.000 0.427 68 G N 0.768 109.628 108.800 0.100 0.000 2.369 68 G HA2 0.344 4.303 3.960 -0.001 0.000 0.295 68 G HA3 0.344 4.303 3.960 -0.001 0.000 0.295 68 G C -1.856 173.064 174.900 0.033 0.000 1.298 68 G CA -0.872 44.251 45.100 0.038 0.000 0.940 68 G HN 0.518 nan 8.290 nan 0.000 0.536 69 I N 2.086 122.664 120.570 0.013 0.000 2.379 69 I HA 0.559 4.728 4.170 -0.001 0.000 0.290 69 I C 1.125 177.261 176.117 0.032 0.000 1.063 69 I CA 1.321 62.633 61.300 0.020 0.000 1.351 69 I CB 0.437 38.440 38.000 0.004 0.000 1.410 69 I HN 2.003 nan 8.210 nan 0.000 0.505 70 G N 4.100 112.924 108.800 0.039 0.000 2.612 70 G HA2 0.090 4.050 3.960 -0.001 0.000 0.686 70 G HA3 0.090 4.050 3.960 -0.001 0.000 0.686 70 G C 0.401 175.325 174.900 0.041 0.000 1.274 70 G CA -0.503 44.623 45.100 0.042 0.000 0.849 70 G HN 0.943 nan 8.290 nan 0.000 0.595 71 G N -0.726 108.100 108.800 0.043 0.000 2.939 71 G HA2 0.436 4.395 3.960 -0.001 0.000 0.210 71 G HA3 0.436 4.395 3.960 -0.001 0.000 0.210 71 G C -0.319 174.617 174.900 0.060 0.000 1.160 71 G CA 1.164 46.286 45.100 0.037 0.000 0.770 71 G HN 0.614 nan 8.290 nan 0.000 0.543 72 P HA -0.010 nan 4.420 nan 0.000 0.224 72 P C 2.248 179.587 177.300 0.065 0.000 1.157 72 P CA 1.504 64.645 63.100 0.069 0.000 0.799 72 P CB 0.376 32.112 31.700 0.059 0.000 0.809 73 S N -1.963 113.782 115.700 0.076 0.000 2.371 73 S HA -0.069 4.400 4.470 -0.001 0.000 0.221 73 S C 1.963 176.644 174.600 0.136 0.000 1.036 73 S CA 1.379 59.657 58.200 0.130 0.000 0.965 73 S CB -1.928 61.347 63.200 0.124 0.000 0.845 73 S HN -0.022 nan 8.310 nan 0.000 0.475 74 T N 2.571 117.174 114.554 0.082 0.000 2.778 74 T HA -0.147 4.203 4.350 -0.001 0.000 0.269 74 T C 2.024 176.689 174.700 -0.058 0.000 1.050 74 T CA 1.579 63.687 62.100 0.013 0.000 1.137 74 T CB -0.822 68.031 68.868 -0.025 0.000 0.860 74 T HN 0.586 nan 8.240 nan 0.000 0.468 75 S N 0.832 116.523 115.700 -0.014 0.000 2.359 75 S HA -0.162 4.307 4.470 -0.001 0.000 0.222 75 S C 1.975 176.546 174.600 -0.048 0.000 1.038 75 S CA 1.272 59.478 58.200 0.010 0.000 1.051 75 S CB -0.441 62.831 63.200 0.120 0.000 0.944 75 S HN 0.308 nan 8.310 nan 0.000 0.433 76 I N 2.588 123.119 120.570 -0.065 0.000 2.069 76 I HA -0.184 3.985 4.170 -0.001 0.000 0.237 76 I C 2.974 178.898 176.117 -0.322 0.000 1.053 76 I CA 1.593 62.781 61.300 -0.187 0.000 1.311 76 I CB -2.216 35.658 38.000 -0.210 0.000 1.030 76 I HN 0.447 nan 8.210 nan 0.000 0.398 77 A N 1.053 123.628 122.820 -0.409 0.000 1.863 77 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 77 A C 2.545 179.978 177.584 -0.252 0.000 1.233 77 A CA 3.170 54.927 52.037 -0.467 0.000 0.655 77 A CB -1.367 17.501 19.000 -0.219 0.000 0.839 77 A HN 0.247 nan 8.150 nan 0.000 0.454 78 V N 1.434 121.202 119.914 -0.244 0.000 2.223 78 V HA -0.424 3.695 4.120 -0.001 0.000 0.253 78 V C 2.661 178.653 176.094 -0.171 0.000 1.061 78 V CA 2.937 65.019 62.300 -0.364 0.000 1.035 78 V CB -1.412 30.088 31.823 -0.539 0.000 0.653 78 V HN 0.906 nan 8.190 nan 0.000 0.454 79 E N -0.181 119.940 120.200 -0.133 0.000 2.118 79 E HA -0.265 4.084 4.350 -0.001 0.000 0.195 79 E C 2.007 178.599 176.600 -0.012 0.000 0.992 79 E CA 1.532 57.910 56.400 -0.035 0.000 0.804 79 E CB -0.499 29.197 29.700 -0.006 0.000 0.741 79 E HN 0.662 nan 8.360 nan 0.000 0.458 80 E N 1.027 121.186 120.200 -0.069 0.000 2.097 80 E HA -0.183 4.166 4.350 -0.001 0.000 0.196 80 E C 2.327 178.913 176.600 -0.024 0.000 1.000 80 E CA 1.251 57.610 56.400 -0.069 0.000 0.804 80 E CB -0.152 29.432 29.700 -0.194 0.000 0.740 80 E HN 0.441 nan 8.360 nan 0.000 0.454 81 L N 0.150 121.382 121.223 0.015 0.000 1.993 81 L HA -0.077 4.263 4.340 -0.001 0.000 0.206 81 L C 2.740 179.682 176.870 0.120 0.000 1.074 81 L CA 0.953 55.846 54.840 0.088 0.000 0.746 81 L CB -0.853 41.341 42.059 0.224 0.000 0.896 81 L HN 0.039 nan 8.230 nan 0.000 0.435 82 A N 0.097 123.068 122.820 0.252 0.000 1.884 82 A HA -0.333 3.986 4.320 -0.001 0.000 0.219 82 A C 2.200 179.837 177.584 0.089 0.000 1.197 82 A CA 2.225 54.387 52.037 0.207 0.000 0.637 82 A CB -0.900 18.260 19.000 0.268 0.000 0.827 82 A HN 0.523 nan 8.150 nan 0.000 0.450 83 Q N -0.611 119.230 119.800 0.068 0.000 2.242 83 Q HA -0.236 4.103 4.340 -0.001 0.000 0.211 83 Q C 2.010 178.028 176.000 0.029 0.000 0.992 83 Q CA 1.826 57.654 55.803 0.042 0.000 0.889 83 Q CB -0.542 28.217 28.738 0.035 0.000 0.913 83 Q HN 0.772 nan 8.270 nan 0.000 0.422 84 L N -2.089 119.148 121.223 0.024 0.000 2.005 84 L HA -0.044 4.296 4.340 -0.001 0.000 0.207 84 L C 1.508 178.379 176.870 0.002 0.000 1.072 84 L CA 1.174 56.018 54.840 0.007 0.000 0.744 84 L CB -0.094 41.964 42.059 -0.002 0.000 0.895 84 L HN 0.395 nan 8.230 nan 0.000 0.433 85 G N -0.914 107.886 108.800 -0.001 0.000 4.495 85 G HA2 0.095 4.055 3.960 -0.001 0.000 0.223 85 G HA3 0.095 4.055 3.960 -0.001 0.000 0.223 85 G C -0.281 174.593 174.900 -0.042 0.000 0.843 85 G CA -0.719 44.373 45.100 -0.013 0.000 1.235 85 G HN -0.033 nan 8.290 nan 0.000 0.745 86 I N 0.632 121.169 120.570 -0.055 0.000 2.385 86 I HA 0.509 4.678 4.170 -0.001 0.000 0.294 86 I C 0.821 176.869 176.117 -0.115 0.000 0.988 86 I CA -0.702 60.490 61.300 -0.181 0.000 1.265 86 I CB 1.272 39.028 38.000 -0.407 0.000 1.388 86 I HN 0.123 nan 8.210 nan 0.000 0.480 87 R N 2.728 123.143 120.500 -0.142 0.000 2.600 87 R HA 0.325 4.664 4.340 -0.001 0.000 0.392 87 R C -0.645 175.637 176.300 -0.031 0.000 1.032 87 R CA -0.078 56.010 56.100 -0.020 0.000 1.139 87 R CB 0.836 31.133 30.300 -0.005 0.000 1.400 87 R HN 0.641 nan 8.270 nan 0.000 0.566 88 T N 0.219 114.641 114.554 -0.221 0.000 2.932 88 T HA 0.556 4.905 4.350 -0.001 0.000 0.318 88 T C -1.321 173.132 174.700 -0.412 0.000 1.265 88 T CA -0.444 61.576 62.100 -0.134 0.000 1.036 88 T CB 1.695 70.496 68.868 -0.112 0.000 1.209 88 T HN -0.078 nan 8.240 nan 0.000 0.484 89 F N 1.278 121.217 119.950 -0.018 0.000 2.608 89 F HA 0.718 5.244 4.527 -0.001 0.000 0.309 89 F C -1.305 174.485 175.800 -0.016 0.000 1.103 89 F CA -1.021 56.967 58.000 -0.019 0.000 0.954 89 F CB 1.669 40.652 39.000 -0.028 0.000 1.267 89 F HN 0.254 nan 8.300 nan 0.000 0.444 90 L N 3.085 124.402 121.223 0.157 0.000 2.415 90 L HA 0.447 4.786 4.340 -0.001 0.000 0.268 90 L C -0.105 176.814 176.870 0.081 0.000 0.984 90 L CA -0.373 54.520 54.840 0.088 0.000 0.853 90 L CB 1.665 43.748 42.059 0.039 0.000 1.215 90 L HN 0.549 nan 8.230 nan 0.000 0.419 91 R N 2.459 123.000 120.500 0.068 0.000 2.539 91 R HA 0.629 4.969 4.340 -0.001 0.000 0.275 91 R C -0.859 175.460 176.300 0.030 0.000 1.077 91 R CA -0.399 55.730 56.100 0.048 0.000 1.097 91 R CB 1.040 31.357 30.300 0.028 0.000 1.018 91 R HN 0.562 nan 8.270 nan 0.000 0.483 92 I N 1.419 122.005 120.570 0.026 0.000 2.828 92 I HA 0.726 4.895 4.170 -0.001 0.000 0.302 92 I C -0.606 175.519 176.117 0.014 0.000 1.101 92 I CA -0.191 61.118 61.300 0.015 0.000 1.031 92 I CB 2.295 40.301 38.000 0.011 0.000 1.231 92 I HN 0.772 nan 8.210 nan 0.000 0.427 93 G N 3.073 111.879 108.800 0.010 0.000 2.510 93 G HA2 0.539 4.498 3.960 -0.001 0.000 0.277 93 G HA3 0.539 4.498 3.960 -0.001 0.000 0.277 93 G C -1.487 173.419 174.900 0.010 0.000 1.223 93 G CA 0.015 45.122 45.100 0.012 0.000 0.887 93 G HN 0.762 nan 8.290 nan 0.000 0.485 94 T N -1.321 113.243 114.554 0.017 0.000 2.885 94 T HA 0.752 5.101 4.350 -0.001 0.000 0.285 94 T C -0.491 174.222 174.700 0.022 0.000 1.019 94 T CA -0.374 61.738 62.100 0.021 0.000 1.010 94 T CB 1.936 70.824 68.868 0.033 0.000 1.022 94 T HN 1.269 nan 8.240 nan 0.000 0.466 95 T N -0.052 114.510 114.554 0.014 0.000 2.886 95 T HA 0.626 4.975 4.350 -0.001 0.000 0.330 95 T C -0.768 173.930 174.700 -0.002 0.000 1.488 95 T CA -0.430 61.673 62.100 0.006 0.000 1.054 95 T CB 1.284 70.145 68.868 -0.011 0.000 1.348 95 T HN 1.106 nan 8.240 nan 0.000 0.489 96 G N 1.226 110.027 108.800 0.001 0.000 2.388 96 G HA2 0.725 4.684 3.960 -0.001 0.000 0.330 96 G HA3 0.725 4.684 3.960 -0.001 0.000 0.330 96 G C -0.442 174.460 174.900 0.003 0.000 1.142 96 G CA -0.336 44.764 45.100 0.000 0.000 0.908 96 G HN 1.041 nan 8.290 nan 0.000 0.473 97 A N 1.692 124.504 122.820 -0.014 0.000 2.292 97 A HA 0.564 4.884 4.320 -0.001 0.000 0.319 97 A C 1.169 178.749 177.584 -0.007 0.000 1.206 97 A CA -0.749 51.266 52.037 -0.036 0.000 0.835 97 A CB 0.574 19.536 19.000 -0.063 0.000 1.164 97 A HN 1.058 nan 8.150 nan 0.000 0.505 98 I N -0.828 119.724 120.570 -0.030 0.000 2.703 98 I HA 0.065 4.234 4.170 -0.001 0.000 0.259 98 I C 0.250 176.389 176.117 0.038 0.000 1.151 98 I CA 0.126 61.432 61.300 0.011 0.000 1.470 98 I CB -0.161 37.814 38.000 -0.040 0.000 1.112 98 I HN 0.388 nan 8.210 nan 0.000 0.437 99 Q N 2.283 122.102 119.800 0.031 0.000 2.313 99 Q HA 0.178 4.518 4.340 -0.001 0.000 0.266 99 Q C -1.683 174.379 176.000 0.103 0.000 0.989 99 Q CA -1.613 54.251 55.803 0.102 0.000 0.890 99 Q CB 1.011 29.829 28.738 0.135 0.000 1.200 99 Q HN 0.134 nan 8.270 nan 0.000 0.396 100 P HA -0.145 nan 4.420 nan 0.000 0.220 100 P C 0.790 178.186 177.300 0.160 0.000 1.148 100 P CA 1.311 64.490 63.100 0.132 0.000 0.803 100 P CB 0.175 31.944 31.700 0.116 0.000 0.782 101 H N -1.979 117.119 119.070 0.047 0.000 2.553 101 H HA 0.178 4.734 4.556 -0.001 0.000 0.265 101 H C 0.527 175.923 175.328 0.114 0.000 0.964 101 H CA -0.131 55.954 56.048 0.061 0.000 1.156 101 H CB -0.772 29.016 29.762 0.043 0.000 1.411 101 H HN 0.124 nan 8.280 nan 0.000 0.558 102 I N 3.215 123.625 120.570 -0.267 0.000 2.396 102 I HA 0.015 4.184 4.170 -0.001 0.000 0.289 102 I C 0.057 176.099 176.117 -0.124 0.000 1.056 102 I CA -0.223 60.946 61.300 -0.218 0.000 1.365 102 I CB 0.500 38.352 38.000 -0.246 0.000 1.407 102 I HN 0.118 nan 8.210 nan 0.000 0.509 103 N N 5.024 123.656 118.700 -0.115 0.000 2.458 103 N HA 0.290 5.029 4.740 -0.001 0.000 0.271 103 N C -0.558 174.899 175.510 -0.088 0.000 1.210 103 N CA -0.549 52.457 53.050 -0.073 0.000 0.978 103 N CB 1.704 40.164 38.487 -0.046 0.000 1.206 103 N HN 0.164 nan 8.380 nan 0.000 0.536 104 V N 0.909 120.792 119.914 -0.052 0.000 2.479 104 V HA 0.346 4.465 4.120 -0.001 0.000 0.281 104 V C 1.413 177.478 176.094 -0.048 0.000 1.031 104 V CA 1.053 63.327 62.300 -0.042 0.000 1.038 104 V CB -0.063 31.750 31.823 -0.016 0.000 0.981 104 V HN 1.065 nan 8.190 nan 0.000 0.478 105 G N 4.597 113.362 108.800 -0.058 0.000 2.981 105 G HA2 -0.183 3.776 3.960 -0.001 0.000 0.199 105 G HA3 -0.183 3.776 3.960 -0.001 0.000 0.199 105 G C -0.136 174.670 174.900 -0.156 0.000 1.586 105 G CA -0.225 44.837 45.100 -0.063 0.000 1.162 105 G HN 0.705 nan 8.290 nan 0.000 0.538 106 D N 1.423 121.699 120.400 -0.207 0.000 3.264 106 D HA 0.240 4.880 4.640 -0.001 0.000 0.213 106 D C 0.618 176.766 176.300 -0.254 0.000 1.112 106 D CA 0.987 54.818 54.000 -0.281 0.000 0.777 106 D CB 0.993 41.570 40.800 -0.372 0.000 1.156 106 D HN 0.734 nan 8.370 nan 0.000 0.556 107 V N 4.693 124.472 119.914 -0.225 0.000 2.572 107 V HA 0.215 4.334 4.120 -0.001 0.000 0.291 107 V C -0.317 175.684 176.094 -0.155 0.000 1.039 107 V CA -0.305 61.911 62.300 -0.140 0.000 1.055 107 V CB 0.258 32.030 31.823 -0.084 0.000 0.969 107 V HN 0.399 nan 8.190 nan 0.000 0.482 108 L N 7.584 128.738 121.223 -0.115 0.000 2.319 108 L HA 0.572 4.911 4.340 -0.001 0.000 0.281 108 L C -0.310 176.536 176.870 -0.040 0.000 1.005 108 L CA -0.728 54.056 54.840 -0.093 0.000 0.828 108 L CB 1.531 43.527 42.059 -0.106 0.000 1.227 108 L HN 0.369 nan 8.230 nan 0.000 0.415 109 V N 1.439 121.345 119.914 -0.013 0.000 2.997 109 V HA 0.558 4.677 4.120 -0.001 0.000 0.311 109 V C 0.461 176.557 176.094 0.004 0.000 1.066 109 V CA -0.311 61.989 62.300 0.001 0.000 1.039 109 V CB 1.825 33.656 31.823 0.014 0.000 1.081 109 V HN 0.793 nan 8.190 nan 0.000 0.467 110 T N 0.664 115.222 114.554 0.006 0.000 2.924 110 T HA 0.449 4.799 4.350 -0.001 0.000 0.291 110 T C 0.804 175.514 174.700 0.018 0.000 1.045 110 T CA 0.172 62.273 62.100 0.002 0.000 1.015 110 T CB 1.791 70.651 68.868 -0.013 0.000 1.103 110 T HN 0.950 nan 8.240 nan 0.000 0.496 111 T N -1.824 112.738 114.554 0.013 0.000 3.038 111 T HA 0.628 4.977 4.350 -0.001 0.000 0.244 111 T C 0.451 175.162 174.700 0.019 0.000 1.016 111 T CA 0.345 62.461 62.100 0.027 0.000 1.098 111 T CB 0.263 69.144 68.868 0.021 0.000 0.954 111 T HN 0.979 nan 8.240 nan 0.000 0.469 112 A N 1.133 123.953 122.820 -0.000 0.000 2.573 112 A HA 0.624 4.944 4.320 -0.001 0.000 0.299 112 A C -0.551 177.014 177.584 -0.031 0.000 1.060 112 A CA -0.595 51.440 52.037 -0.003 0.000 0.736 112 A CB 0.897 19.900 19.000 0.005 0.000 1.280 112 A HN 0.681 nan 8.150 nan 0.000 0.401 113 S N 0.626 116.306 115.700 -0.034 0.000 2.578 113 S HA 0.673 5.142 4.470 -0.001 0.000 0.283 113 S C -0.079 174.476 174.600 -0.075 0.000 1.195 113 S CA -0.735 57.424 58.200 -0.067 0.000 1.050 113 S CB 1.505 64.672 63.200 -0.055 0.000 1.012 113 S HN 1.200 nan 8.310 nan 0.000 0.511 114 V N 3.321 123.150 119.914 -0.142 0.000 2.470 114 V HA 0.161 4.280 4.120 -0.001 0.000 0.276 114 V C 0.899 176.949 176.094 -0.074 0.000 1.040 114 V CA -0.354 61.855 62.300 -0.151 0.000 1.008 114 V CB -0.125 31.478 31.823 -0.366 0.000 0.990 114 V HN 0.806 nan 8.190 nan 0.000 0.477 115 R N 5.968 126.465 120.500 -0.004 0.000 2.540 115 R HA 0.133 4.472 4.340 -0.001 0.000 0.317 115 R C 0.164 176.518 176.300 0.090 0.000 1.233 115 R CA 0.087 56.212 56.100 0.043 0.000 1.003 115 R CB -0.087 30.250 30.300 0.060 0.000 1.034 115 R HN 0.654 nan 8.270 nan 0.000 0.483 116 L N 1.986 123.273 121.223 0.108 0.000 2.910 116 L HA 0.118 4.457 4.340 -0.001 0.000 0.252 116 L C 0.686 177.657 176.870 0.169 0.000 1.195 116 L CA -0.211 54.750 54.840 0.203 0.000 1.003 116 L CB -0.306 41.921 42.059 0.279 0.000 1.328 116 L HN 0.596 nan 8.230 nan 0.000 0.540 117 D N -0.892 119.580 120.400 0.119 0.000 2.567 117 D HA 0.300 4.939 4.640 -0.001 0.000 0.275 117 D C 0.627 176.999 176.300 0.120 0.000 1.195 117 D CA 0.039 54.103 54.000 0.107 0.000 1.087 117 D CB 2.316 43.166 40.800 0.083 0.000 1.165 117 D HN -0.063 nan 8.370 nan 0.000 0.609 118 G N -1.257 107.618 108.800 0.126 0.000 2.775 118 G HA2 0.233 4.193 3.960 -0.001 0.000 0.198 118 G HA3 0.233 4.193 3.960 -0.001 0.000 0.198 118 G C 1.382 176.401 174.900 0.198 0.000 1.121 118 G CA 0.775 45.959 45.100 0.141 0.000 0.686 118 G HN 0.618 nan 8.290 nan 0.000 0.782 119 A N 2.076 125.027 122.820 0.219 0.000 1.884 119 A HA -0.147 4.172 4.320 -0.001 0.000 0.219 119 A C 2.743 180.614 177.584 0.478 0.000 1.197 119 A CA 3.265 55.499 52.037 0.329 0.000 0.637 119 A CB -1.105 18.059 19.000 0.272 0.000 0.827 119 A HN 1.035 nan 8.150 nan 0.000 0.450 120 S N 0.452 116.344 115.700 0.321 0.000 2.392 120 S HA -0.194 4.276 4.470 -0.001 0.000 0.232 120 S C 1.740 176.535 174.600 0.324 0.000 1.041 120 S CA 1.710 60.092 58.200 0.304 0.000 1.026 120 S CB -1.047 62.209 63.200 0.093 0.000 0.845 120 S HN 0.494 nan 8.310 nan 0.000 0.465 121 L N 0.518 121.848 121.223 0.179 0.000 2.447 121 L HA -0.074 4.265 4.340 -0.001 0.000 0.225 121 L C 2.451 179.285 176.870 -0.061 0.000 1.148 121 L CA 1.197 56.064 54.840 0.045 0.000 0.808 121 L CB -0.875 41.176 42.059 -0.013 0.000 0.928 121 L HN 0.471 nan 8.230 nan 0.000 0.448 122 H N -1.322 117.747 119.070 -0.002 0.000 2.553 122 H HA 0.077 4.633 4.556 -0.001 0.000 0.265 122 H C 1.131 176.173 175.328 -0.476 0.000 0.964 122 H CA 0.725 56.600 56.048 -0.287 0.000 1.156 122 H CB 0.547 30.019 29.762 -0.483 0.000 1.411 122 H HN 0.332 nan 8.280 nan 0.000 0.558 123 F N -0.754 119.205 119.950 0.016 0.000 2.728 123 F HA 0.509 5.035 4.527 -0.001 0.000 0.314 123 F C 0.826 176.549 175.800 -0.128 0.000 1.094 123 F CA 0.105 58.074 58.000 -0.052 0.000 1.217 123 F CB 0.967 39.918 39.000 -0.082 0.000 1.056 123 F HN -0.001 nan 8.300 nan 0.000 0.577 124 A N -0.646 122.205 122.820 0.051 0.000 2.567 124 A HA 0.625 4.944 4.320 -0.001 0.000 0.291 124 A C -2.993 174.599 177.584 0.013 0.000 1.048 124 A CA -1.248 50.762 52.037 -0.045 0.000 0.661 124 A CB 0.130 18.957 19.000 -0.287 0.000 1.288 124 A HN -0.165 nan 8.150 nan 0.000 0.424 125 P HA 0.260 nan 4.420 nan 0.000 0.272 125 P C 0.930 178.294 177.300 0.107 0.000 1.240 125 P CA -0.437 62.709 63.100 0.077 0.000 0.791 125 P CB 0.356 32.116 31.700 0.099 0.000 0.978 126 M N 0.598 120.247 119.600 0.082 0.000 2.476 126 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 126 M C 1.128 177.491 176.300 0.105 0.000 1.079 126 M CA 1.614 56.967 55.300 0.088 0.000 1.104 126 M CB -1.132 31.507 32.600 0.065 0.000 1.409 126 M HN 0.386 nan 8.290 nan 0.000 0.467 127 E N -0.370 119.895 120.200 0.108 0.000 2.072 127 E HA -0.049 4.300 4.350 -0.001 0.000 0.190 127 E C 0.412 177.085 176.600 0.122 0.000 0.982 127 E CA 0.349 56.804 56.400 0.091 0.000 0.803 127 E CB -0.220 29.521 29.700 0.068 0.000 0.755 127 E HN 0.250 nan 8.360 nan 0.000 0.453 128 F N 2.426 122.387 119.950 0.018 0.000 2.553 128 F HA 0.124 4.650 4.527 -0.001 0.000 0.356 128 F C -2.014 173.795 175.800 0.015 0.000 1.142 128 F CA -2.309 55.702 58.000 0.018 0.000 1.322 128 F CB 0.487 39.503 39.000 0.026 0.000 1.126 128 F HN -0.099 nan 8.300 nan 0.000 0.599 129 P HA 0.292 nan 4.420 nan 0.000 0.300 129 P C -1.675 175.825 177.300 0.333 0.000 1.326 129 P CA -0.606 62.633 63.100 0.233 0.000 0.844 129 P CB 1.526 33.243 31.700 0.028 0.000 0.992 130 A N 4.006 126.935 122.820 0.181 0.000 2.906 130 A HA 0.274 4.593 4.320 -0.001 0.000 0.289 130 A C 0.307 177.941 177.584 0.083 0.000 1.675 130 A CA -0.258 51.843 52.037 0.106 0.000 1.372 130 A CB -0.957 18.067 19.000 0.040 0.000 1.091 130 A HN 0.477 nan 8.150 nan 0.000 0.579 131 V N 2.630 122.616 119.914 0.120 0.000 2.532 131 V HA 0.702 4.822 4.120 -0.001 0.000 0.295 131 V C 0.575 176.713 176.094 0.073 0.000 1.041 131 V CA -0.267 62.082 62.300 0.082 0.000 0.926 131 V CB 1.378 33.247 31.823 0.077 0.000 0.992 131 V HN 1.009 nan 8.190 nan 0.000 0.457 132 A N 4.388 127.245 122.820 0.061 0.000 2.401 132 A HA 0.358 4.677 4.320 -0.001 0.000 0.259 132 A C 0.062 177.706 177.584 0.100 0.000 1.103 132 A CA -0.213 51.865 52.037 0.068 0.000 0.789 132 A CB 0.022 19.059 19.000 0.061 0.000 1.035 132 A HN 1.021 nan 8.150 nan 0.000 0.491 133 D N 1.660 122.121 120.400 0.101 0.000 2.417 133 D HA 0.079 4.718 4.640 -0.001 0.000 0.250 133 D C 0.763 177.170 176.300 0.178 0.000 1.166 133 D CA 0.049 54.126 54.000 0.128 0.000 0.881 133 D CB 0.076 40.934 40.800 0.098 0.000 1.164 133 D HN 0.410 nan 8.370 nan 0.000 0.467 134 F N 4.311 124.273 119.950 0.020 0.000 2.184 134 F HA -0.237 4.289 4.527 -0.001 0.000 0.301 134 F C 1.920 177.728 175.800 0.013 0.000 1.076 134 F CA 1.618 59.626 58.000 0.014 0.000 1.295 134 F CB -0.610 38.396 39.000 0.011 0.000 1.026 134 F HN 0.498 nan 8.300 nan 0.000 0.494 135 A N -0.633 122.183 122.820 -0.007 0.000 1.845 135 A HA -0.233 4.086 4.320 -0.001 0.000 0.215 135 A C 2.378 179.898 177.584 -0.108 0.000 1.195 135 A CA 1.881 53.845 52.037 -0.122 0.000 0.616 135 A CB -1.570 17.409 19.000 -0.034 0.000 0.832 135 A HN 0.491 nan 8.150 nan 0.000 0.443 136 C N -0.588 118.695 119.300 -0.028 0.000 2.456 136 C HA 0.036 4.495 4.460 -0.001 0.000 0.279 136 C C 2.761 177.741 174.990 -0.016 0.000 1.427 136 C CA 1.093 60.101 59.018 -0.017 0.000 1.778 136 C CB -1.527 26.224 27.740 0.019 0.000 1.842 136 C HN 0.656 nan 8.230 nan 0.000 0.531 137 T N 0.605 115.158 114.554 -0.003 0.000 2.896 137 T HA -0.101 4.248 4.350 -0.001 0.000 0.263 137 T C 1.852 176.540 174.700 -0.020 0.000 1.050 137 T CA 1.800 63.914 62.100 0.024 0.000 1.140 137 T CB -0.357 68.577 68.868 0.111 0.000 0.877 137 T HN 0.547 nan 8.240 nan 0.000 0.457 138 T N 2.238 116.718 114.554 -0.123 0.000 2.668 138 T HA 0.027 4.377 4.350 -0.001 0.000 0.262 138 T C 2.497 177.138 174.700 -0.097 0.000 1.045 138 T CA 1.153 63.156 62.100 -0.162 0.000 1.152 138 T CB -0.716 67.934 68.868 -0.363 0.000 0.864 138 T HN 0.411 nan 8.240 nan 0.000 0.419 139 A N 1.688 124.448 122.820 -0.100 0.000 1.881 139 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 139 A C 2.317 179.878 177.584 -0.037 0.000 1.215 139 A CA 1.906 53.904 52.037 -0.064 0.000 0.648 139 A CB -1.246 17.720 19.000 -0.058 0.000 0.832 139 A HN 0.490 nan 8.150 nan 0.000 0.455 140 L N -0.578 120.629 121.223 -0.026 0.000 1.990 140 L HA -0.232 4.107 4.340 -0.001 0.000 0.213 140 L C 2.514 179.380 176.870 -0.007 0.000 1.072 140 L CA 1.664 56.497 54.840 -0.011 0.000 0.755 140 L CB -0.831 41.227 42.059 -0.002 0.000 0.889 140 L HN 0.291 nan 8.230 nan 0.000 0.432 141 V N -0.348 119.563 119.914 -0.006 0.000 2.490 141 V HA -0.246 3.873 4.120 -0.001 0.000 0.250 141 V C 2.298 178.391 176.094 -0.002 0.000 1.061 141 V CA 1.743 64.044 62.300 0.003 0.000 1.064 141 V CB -0.687 31.144 31.823 0.013 0.000 0.670 141 V HN 0.482 nan 8.190 nan 0.000 0.461 142 E N 0.945 121.137 120.200 -0.014 0.000 1.999 142 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 142 E C 2.439 179.034 176.600 -0.008 0.000 0.995 142 E CA 1.155 57.547 56.400 -0.014 0.000 0.825 142 E CB -0.557 29.127 29.700 -0.026 0.000 0.777 142 E HN 0.481 nan 8.360 nan 0.000 0.459 143 A N 1.953 124.767 122.820 -0.011 0.000 1.894 143 A HA -0.338 3.981 4.320 -0.001 0.000 0.220 143 A C 2.509 180.095 177.584 0.003 0.000 1.237 143 A CA 2.861 54.895 52.037 -0.006 0.000 0.660 143 A CB -1.343 17.652 19.000 -0.008 0.000 0.835 143 A HN 0.365 nan 8.150 nan 0.000 0.461 144 A N -0.915 121.907 122.820 0.004 0.000 1.948 144 A HA -0.244 4.075 4.320 -0.001 0.000 0.220 144 A C 2.166 179.755 177.584 0.007 0.000 1.177 144 A CA 2.386 54.428 52.037 0.008 0.000 0.636 144 A CB -0.444 18.558 19.000 0.003 0.000 0.815 144 A HN 0.652 nan 8.150 nan 0.000 0.449 145 K N -0.048 120.356 120.400 0.006 0.000 2.186 145 K HA -0.023 4.296 4.320 -0.001 0.000 0.202 145 K C 1.359 177.963 176.600 0.007 0.000 1.052 145 K CA 1.108 57.399 56.287 0.008 0.000 0.965 145 K CB -0.062 32.443 32.500 0.009 0.000 0.746 145 K HN 0.501 nan 8.250 nan 0.000 0.457 146 S N 0.332 116.035 115.700 0.005 0.000 2.815 146 S HA 0.200 4.669 4.470 -0.001 0.000 0.254 146 S C 0.766 175.371 174.600 0.008 0.000 1.197 146 S CA -0.398 57.804 58.200 0.004 0.000 1.216 146 S CB -0.300 62.900 63.200 -0.001 0.000 0.871 146 S HN 0.369 nan 8.310 nan 0.000 0.473 147 I N -1.106 119.472 120.570 0.013 0.000 4.845 147 I HA 0.249 4.418 4.170 -0.001 0.000 0.376 147 I C 1.452 177.587 176.117 0.030 0.000 1.188 147 I CA 0.249 61.563 61.300 0.022 0.000 1.390 147 I CB 0.621 38.638 38.000 0.028 0.000 1.939 147 I HN 0.541 nan 8.210 nan 0.000 0.641 148 G N 1.933 110.745 108.800 0.020 0.000 2.258 148 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.233 148 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.233 148 G C 0.644 175.542 174.900 -0.002 0.000 1.006 148 G CA -0.075 45.035 45.100 0.015 0.000 0.620 148 G HN 0.615 nan 8.290 nan 0.000 0.511 149 A N 1.098 123.917 122.820 -0.000 0.000 2.583 149 A HA 0.424 4.744 4.320 -0.001 0.000 0.249 149 A C 0.935 178.471 177.584 -0.080 0.000 1.035 149 A CA 1.683 53.683 52.037 -0.061 0.000 0.777 149 A CB -0.111 18.876 19.000 -0.022 0.000 0.942 149 A HN 1.015 nan 8.150 nan 0.000 0.516 150 T N 4.496 118.966 114.554 -0.140 0.000 2.840 150 T HA 0.313 4.662 4.350 -0.001 0.000 0.276 150 T C 0.567 175.203 174.700 -0.106 0.000 0.912 150 T CA 0.616 62.662 62.100 -0.091 0.000 1.116 150 T CB -0.588 68.213 68.868 -0.113 0.000 0.895 150 T HN 0.733 nan 8.240 nan 0.000 0.570 151 T N 3.932 118.481 114.554 -0.009 0.000 2.952 151 T HA 0.522 4.871 4.350 -0.001 0.000 0.286 151 T C -0.271 174.579 174.700 0.249 0.000 1.024 151 T CA -0.779 61.326 62.100 0.009 0.000 1.029 151 T CB 1.238 70.116 68.868 0.017 0.000 1.094 151 T HN 0.621 nan 8.240 nan 0.000 0.515 152 H N -1.197 117.850 119.070 -0.037 0.000 2.961 152 H HA 0.646 5.201 4.556 -0.001 0.000 0.371 152 H C -1.434 173.883 175.328 -0.019 0.000 1.190 152 H CA -1.207 54.826 56.048 -0.026 0.000 1.138 152 H CB 2.044 31.776 29.762 -0.050 0.000 1.816 152 H HN 0.271 nan 8.280 nan 0.000 0.551 153 V N 1.403 121.390 119.914 0.122 0.000 2.577 153 V HA 0.734 4.854 4.120 -0.001 0.000 0.303 153 V C 0.176 176.300 176.094 0.050 0.000 1.042 153 V CA -0.294 62.046 62.300 0.066 0.000 0.872 153 V CB 1.313 33.169 31.823 0.055 0.000 0.998 153 V HN 1.093 nan 8.190 nan 0.000 0.423 154 G N 2.744 111.562 108.800 0.030 0.000 2.474 154 G HA2 0.499 4.459 3.960 -0.001 0.000 0.234 154 G HA3 0.499 4.459 3.960 -0.001 0.000 0.234 154 G C -1.352 173.540 174.900 -0.013 0.000 1.204 154 G CA -0.319 44.789 45.100 0.013 0.000 0.939 154 G HN 0.592 nan 8.290 nan 0.000 0.491 155 V N 0.801 120.696 119.914 -0.032 0.000 2.567 155 V HA 0.669 4.789 4.120 -0.001 0.000 0.289 155 V C 0.286 176.309 176.094 -0.118 0.000 1.049 155 V CA -0.116 62.142 62.300 -0.070 0.000 0.969 155 V CB 1.161 32.939 31.823 -0.075 0.000 0.995 155 V HN 0.753 nan 8.190 nan 0.000 0.471 156 T N 2.802 117.271 114.554 -0.142 0.000 2.907 156 T HA 0.715 5.065 4.350 -0.001 0.000 0.292 156 T C -0.324 174.225 174.700 -0.252 0.000 1.043 156 T CA -0.347 61.643 62.100 -0.183 0.000 1.003 156 T CB 1.818 70.619 68.868 -0.112 0.000 1.084 156 T HN 0.939 nan 8.240 nan 0.000 0.483 157 A N 1.598 124.232 122.820 -0.310 0.000 2.277 157 A HA 0.626 4.945 4.320 -0.001 0.000 0.318 157 A C 0.198 177.737 177.584 -0.074 0.000 1.339 157 A CA -0.508 51.340 52.037 -0.314 0.000 0.875 157 A CB 0.605 19.253 19.000 -0.586 0.000 1.158 157 A HN 0.604 nan 8.150 nan 0.000 0.514 158 S N 2.227 117.896 115.700 -0.052 0.000 2.473 158 S HA 0.371 4.841 4.470 -0.001 0.000 0.312 158 S C 0.360 174.985 174.600 0.041 0.000 1.087 158 S CA -0.134 58.068 58.200 0.003 0.000 1.077 158 S CB -0.221 62.974 63.200 -0.009 0.000 1.065 158 S HN 0.825 nan 8.310 nan 0.000 0.510 159 S N 2.950 118.675 115.700 0.042 0.000 2.554 159 S HA 0.267 4.736 4.470 -0.001 0.000 0.278 159 S C 0.579 175.178 174.600 -0.001 0.000 1.242 159 S CA -0.604 57.599 58.200 0.005 0.000 1.051 159 S CB 1.096 64.228 63.200 -0.113 0.000 0.986 159 S HN 0.721 nan 8.310 nan 0.000 0.502 160 D N 1.735 122.140 120.400 0.009 0.000 2.340 160 D HA 0.170 4.809 4.640 -0.001 0.000 0.220 160 D C 0.368 176.677 176.300 0.015 0.000 1.039 160 D CA 0.487 54.505 54.000 0.031 0.000 0.866 160 D CB 0.238 41.078 40.800 0.066 0.000 0.913 160 D HN 0.682 nan 8.370 nan 0.000 0.523 161 T N -4.446 110.086 114.554 -0.035 0.000 2.843 161 T HA 0.260 4.609 4.350 -0.001 0.000 0.302 161 T C 0.039 174.723 174.700 -0.027 0.000 1.232 161 T CA -0.835 61.262 62.100 -0.006 0.000 1.009 161 T CB 0.891 69.736 68.868 -0.039 0.000 1.254 161 T HN -0.126 nan 8.240 nan 0.000 0.504 162 F N -0.379 119.495 119.950 -0.127 0.000 2.678 162 F HA 0.377 4.903 4.527 -0.001 0.000 0.291 162 F C 0.889 176.431 175.800 -0.430 0.000 1.123 162 F CA 0.037 57.866 58.000 -0.284 0.000 1.395 162 F CB 0.137 38.953 39.000 -0.307 0.000 1.121 162 F HN 0.662 nan 8.300 nan 0.000 0.592 163 Y N 0.809 121.139 120.300 0.049 0.000 2.382 163 Y HA 0.198 4.748 4.550 -0.001 0.000 0.292 163 Y C -0.687 175.102 175.900 -0.184 0.000 1.151 163 Y CA 0.738 58.819 58.100 -0.032 0.000 1.198 163 Y CB -1.498 37.017 38.460 0.091 0.000 1.195 163 Y HN -0.081 nan 8.280 nan 0.000 0.530 164 P HA 0.057 nan 4.420 nan 0.000 0.214 164 P C 1.479 178.534 177.300 -0.408 0.000 1.152 164 P CA 1.589 64.615 63.100 -0.122 0.000 0.874 164 P CB 0.007 31.689 31.700 -0.030 0.000 0.782 165 G N 0.011 108.407 108.800 -0.673 0.000 2.959 165 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.203 165 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.203 165 G C 0.848 175.321 174.900 -0.713 0.000 1.176 165 G CA 0.259 44.617 45.100 -1.238 0.000 0.860 165 G HN 0.428 nan 8.290 nan 0.000 0.507 166 Q N -0.906 118.508 119.800 -0.642 0.000 1.924 166 Q HA 0.090 4.429 4.340 -0.001 0.000 0.207 166 Q C -0.442 175.161 176.000 -0.661 0.000 0.831 166 Q CA -0.440 54.749 55.803 -1.022 0.000 0.940 166 Q CB 0.618 28.612 28.738 -1.240 0.000 1.263 166 Q HN 0.518 nan 8.270 nan 0.000 0.397 167 E N 1.905 121.893 120.200 -0.354 0.000 1.820 167 E HA -0.252 4.097 4.350 -0.001 0.000 0.296 167 E C -1.107 175.226 176.600 -0.445 0.000 1.702 167 E CA 0.870 57.070 56.400 -0.333 0.000 1.076 167 E CB 0.083 29.660 29.700 -0.205 0.000 0.745 167 E HN 0.219 nan 8.360 nan 0.000 0.333 168 R N 2.945 123.189 120.500 -0.427 0.000 2.515 168 R HA 0.213 4.552 4.340 -0.001 0.000 0.291 168 R C -0.317 175.893 176.300 -0.151 0.000 1.046 168 R CA -0.536 55.412 56.100 -0.254 0.000 0.914 168 R CB 0.923 31.208 30.300 -0.024 0.000 1.191 168 R HN 0.431 nan 8.270 nan 0.000 0.435 169 Y N 0.351 120.708 120.300 0.094 0.000 2.524 169 Y HA -0.031 4.518 4.550 -0.001 0.000 0.270 169 Y C 1.041 176.989 175.900 0.079 0.000 1.094 169 Y CA -0.507 57.637 58.100 0.074 0.000 1.276 169 Y CB 0.699 39.188 38.460 0.048 0.000 1.130 169 Y HN 0.560 nan 8.280 nan 0.000 0.536 170 D N 2.448 122.986 120.400 0.229 0.000 2.669 170 D HA -0.025 4.614 4.640 -0.001 0.000 0.229 170 D C 0.048 176.443 176.300 0.158 0.000 1.092 170 D CA 0.607 54.712 54.000 0.176 0.000 1.175 170 D CB -0.348 40.550 40.800 0.163 0.000 1.133 170 D HN 0.244 nan 8.370 nan 0.000 0.471 171 T N -3.012 111.617 114.554 0.124 0.000 2.716 171 T HA 0.171 4.520 4.350 -0.001 0.000 0.286 171 T C 0.877 175.633 174.700 0.094 0.000 1.052 171 T CA -0.972 61.160 62.100 0.055 0.000 1.024 171 T CB 0.988 69.865 68.868 0.014 0.000 1.349 171 T HN 0.214 nan 8.240 nan 0.000 0.525 172 Y N 1.450 121.713 120.300 -0.062 0.000 2.049 172 Y HA -0.204 4.346 4.550 -0.001 0.000 0.277 172 Y C 2.745 178.636 175.900 -0.015 0.000 1.143 172 Y CA 2.459 60.535 58.100 -0.041 0.000 1.115 172 Y CB -0.359 38.066 38.460 -0.057 0.000 0.975 172 Y HN 0.784 nan 8.280 nan 0.000 0.487 173 S N -0.960 114.593 115.700 -0.246 0.000 2.311 173 S HA 0.171 4.640 4.470 -0.001 0.000 0.209 173 S C 1.634 176.158 174.600 -0.127 0.000 1.029 173 S CA 0.731 58.737 58.200 -0.322 0.000 0.968 173 S CB -0.657 62.416 63.200 -0.211 0.000 0.946 173 S HN 1.067 nan 8.310 nan 0.000 0.450 174 G N 1.296 110.089 108.800 -0.013 0.000 2.145 174 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.145 174 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.145 174 G C -0.155 174.749 174.900 0.006 0.000 1.017 174 G CA -0.203 44.924 45.100 0.044 0.000 0.682 174 G HN 0.916 nan 8.290 nan 0.000 0.504 175 R N -1.087 119.453 120.500 0.068 0.000 2.807 175 R HA 0.868 5.208 4.340 -0.001 0.000 0.276 175 R C -1.015 175.406 176.300 0.201 0.000 0.979 175 R CA -1.095 55.044 56.100 0.066 0.000 0.928 175 R CB 2.120 32.419 30.300 -0.003 0.000 1.191 175 R HN 0.345 nan 8.270 nan 0.000 0.471 176 V N 2.424 122.482 119.914 0.239 0.000 2.531 176 V HA 0.319 4.438 4.120 -0.001 0.000 0.301 176 V C -0.172 176.030 176.094 0.180 0.000 1.034 176 V CA -1.160 61.285 62.300 0.243 0.000 0.865 176 V CB 1.811 33.822 31.823 0.313 0.000 0.995 176 V HN 0.716 nan 8.190 nan 0.000 0.424 177 V N 6.222 126.239 119.914 0.172 0.000 2.720 177 V HA 0.002 4.122 4.120 -0.001 0.000 0.307 177 V C 1.909 178.078 176.094 0.125 0.000 1.071 177 V CA 0.869 63.253 62.300 0.139 0.000 1.199 177 V CB 0.542 32.459 31.823 0.156 0.000 0.900 177 V HN 0.971 nan 8.190 nan 0.000 0.494 178 R N 3.608 124.150 120.500 0.070 0.000 2.261 178 R HA -0.320 4.019 4.340 -0.001 0.000 0.241 178 R C 2.267 178.573 176.300 0.008 0.000 1.113 178 R CA 3.015 59.135 56.100 0.033 0.000 0.908 178 R CB -0.513 29.793 30.300 0.010 0.000 0.938 178 R HN 0.888 nan 8.270 nan 0.000 0.427 179 R N -0.661 119.820 120.500 -0.031 0.000 2.222 179 R HA -0.224 4.116 4.340 -0.001 0.000 0.235 179 R C 2.080 178.234 176.300 -0.243 0.000 1.112 179 R CA 2.759 58.751 56.100 -0.180 0.000 0.897 179 R CB -0.634 29.485 30.300 -0.302 0.000 0.882 179 R HN 0.330 nan 8.270 nan 0.000 0.429 180 F N 0.907 120.889 119.950 0.053 0.000 2.805 180 F HA 0.064 4.591 4.527 0.000 0.000 0.301 180 F C 0.674 176.494 175.800 0.033 0.000 1.196 180 F CA 0.111 58.146 58.000 0.058 0.000 1.439 180 F CB -0.135 38.917 39.000 0.087 0.000 1.117 180 F HN -0.032 nan 8.300 nan 0.000 0.581 181 K N 0.764 121.242 120.400 0.128 0.000 2.416 181 K HA 0.311 4.630 4.320 -0.001 0.000 0.283 181 K C 1.165 177.790 176.600 0.040 0.000 1.037 181 K CA 0.772 57.126 56.287 0.112 0.000 0.995 181 K CB 0.206 32.753 32.500 0.078 0.000 0.938 181 K HN 0.280 nan 8.250 nan 0.000 0.475 182 G N 2.795 111.632 108.800 0.063 0.000 2.196 182 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.268 182 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.268 182 G C 1.025 175.864 174.900 -0.101 0.000 0.975 182 G CA 1.207 46.307 45.100 0.001 0.000 0.648 182 G HN 0.803 nan 8.290 nan 0.000 0.538 183 S N -0.320 115.298 115.700 -0.136 0.000 2.359 183 S HA -0.132 4.337 4.470 -0.001 0.000 0.224 183 S C 2.240 176.511 174.600 -0.548 0.000 1.035 183 S CA 1.828 59.761 58.200 -0.446 0.000 1.018 183 S CB -0.435 62.614 63.200 -0.250 0.000 0.876 183 S HN 0.611 nan 8.310 nan 0.000 0.448 184 M N 1.717 121.318 119.600 0.002 0.000 2.089 184 M HA -0.245 4.234 4.480 -0.001 0.000 0.257 184 M C 2.479 178.847 176.300 0.113 0.000 1.071 184 M CA 2.334 57.811 55.300 0.295 0.000 1.096 184 M CB -0.450 32.342 32.600 0.320 0.000 1.330 184 M HN 0.581 nan 8.290 nan 0.000 0.403 185 E N 0.157 120.367 120.200 0.016 0.000 2.048 185 E HA -0.327 4.022 4.350 -0.001 0.000 0.202 185 E C 1.814 178.396 176.600 -0.029 0.000 1.021 185 E CA 2.223 58.625 56.400 0.003 0.000 0.825 185 E CB -0.363 29.327 29.700 -0.017 0.000 0.756 185 E HN 0.687 nan 8.360 nan 0.000 0.454 186 E N -0.432 119.674 120.200 -0.156 0.000 2.077 186 E HA -0.188 4.161 4.350 -0.001 0.000 0.193 186 E C 1.966 178.554 176.600 -0.019 0.000 0.989 186 E CA 1.401 57.696 56.400 -0.176 0.000 0.800 186 E CB -0.303 29.172 29.700 -0.375 0.000 0.746 186 E HN 0.459 nan 8.360 nan 0.000 0.452 187 W N 0.961 122.269 121.300 0.013 0.000 2.338 187 W HA -0.202 4.458 4.660 -0.001 0.000 0.304 187 W C 2.615 179.117 176.519 -0.029 0.000 1.212 187 W CA 0.515 57.848 57.345 -0.021 0.000 1.264 187 W CB -0.167 29.255 29.460 -0.063 0.000 1.142 187 W HN 0.181 nan 8.180 nan 0.000 0.512 188 Q N 0.306 120.236 119.800 0.216 0.000 2.061 188 Q HA -0.211 4.128 4.340 -0.001 0.000 0.204 188 Q C 2.500 178.556 176.000 0.093 0.000 0.984 188 Q CA 1.797 57.674 55.803 0.123 0.000 0.846 188 Q CB -0.661 28.133 28.738 0.094 0.000 0.902 188 Q HN 0.343 nan 8.270 nan 0.000 0.421 189 A N 1.022 123.887 122.820 0.075 0.000 1.858 189 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 189 A C 2.032 179.656 177.584 0.066 0.000 1.190 189 A CA 1.319 53.386 52.037 0.049 0.000 0.617 189 A CB -0.548 18.467 19.000 0.025 0.000 0.827 189 A HN 0.299 nan 8.150 nan 0.000 0.443 190 M N -0.986 118.677 119.600 0.105 0.000 2.623 190 M HA -0.029 4.451 4.480 -0.001 0.000 0.258 190 M C 1.349 177.708 176.300 0.098 0.000 1.067 190 M CA 1.059 56.434 55.300 0.125 0.000 1.068 190 M CB -0.534 32.207 32.600 0.235 0.000 1.409 190 M HN 0.738 nan 8.290 nan 0.000 0.504 191 G N 1.061 109.914 108.800 0.088 0.000 2.182 191 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.248 191 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.248 191 G C -0.032 174.893 174.900 0.041 0.000 1.042 191 G CA -0.116 45.022 45.100 0.062 0.000 0.775 191 G HN 0.331 nan 8.290 nan 0.000 0.501 192 V N 0.382 120.315 119.914 0.032 0.000 2.881 192 V HA 0.441 4.561 4.120 -0.001 0.000 0.303 192 V C 1.706 177.759 176.094 -0.070 0.000 1.070 192 V CA 0.477 62.738 62.300 -0.064 0.000 1.074 192 V CB 1.597 33.307 31.823 -0.187 0.000 1.012 192 V HN 0.367 nan 8.190 nan 0.000 0.482 193 M N 2.040 121.578 119.600 -0.103 0.000 2.276 193 M HA 0.149 4.628 4.480 -0.001 0.000 0.262 193 M C 0.693 176.912 176.300 -0.135 0.000 1.098 193 M CA 1.274 56.526 55.300 -0.080 0.000 1.167 193 M CB 0.142 32.712 32.600 -0.049 0.000 1.337 193 M HN 0.962 nan 8.290 nan 0.000 0.446 194 N N -2.720 115.857 118.700 -0.205 0.000 3.243 194 N HA 0.310 5.049 4.740 -0.001 0.000 0.280 194 N C -1.770 173.555 175.510 -0.309 0.000 1.545 194 N CA -0.971 51.953 53.050 -0.209 0.000 0.854 194 N CB 1.301 39.724 38.487 -0.107 0.000 1.612 194 N HN -0.149 nan 8.380 nan 0.000 0.577 195 Y N -0.261 119.970 120.300 -0.116 0.000 2.393 195 Y HA 0.430 4.979 4.550 -0.001 0.000 0.341 195 Y C -0.232 175.593 175.900 -0.126 0.000 0.988 195 Y CA -0.278 57.736 58.100 -0.144 0.000 1.078 195 Y CB 1.764 40.113 38.460 -0.184 0.000 1.203 195 Y HN 0.848 nan 8.280 nan 0.000 0.453 196 E N 0.366 120.620 120.200 0.090 0.000 2.435 196 E HA 0.573 4.923 4.350 -0.001 0.000 0.272 196 E C -1.178 175.439 176.600 0.029 0.000 1.031 196 E CA -0.748 55.673 56.400 0.034 0.000 0.872 196 E CB 1.423 31.129 29.700 0.010 0.000 1.588 196 E HN 0.466 nan 8.360 nan 0.000 0.460 197 M N -0.691 118.924 119.600 0.026 0.000 2.231 197 M HA 0.287 4.767 4.480 -0.001 0.000 0.347 197 M C 0.262 176.574 176.300 0.021 0.000 0.901 197 M CA 0.141 55.457 55.300 0.027 0.000 1.064 197 M CB 0.866 33.492 32.600 0.044 0.000 1.861 197 M HN 0.490 nan 8.290 nan 0.000 0.638 198 E N -0.035 120.171 120.200 0.011 0.000 2.364 198 E HA 0.067 4.416 4.350 -0.001 0.000 0.203 198 E C 1.908 178.492 176.600 -0.026 0.000 0.888 198 E CA 0.985 57.383 56.400 -0.003 0.000 0.989 198 E CB 0.105 29.805 29.700 0.000 0.000 0.985 198 E HN 0.341 nan 8.360 nan 0.000 0.499 199 S N 0.970 116.656 115.700 -0.024 0.000 2.419 199 S HA -0.164 4.305 4.470 -0.001 0.000 0.235 199 S C 2.168 176.741 174.600 -0.045 0.000 1.019 199 S CA 1.021 59.200 58.200 -0.036 0.000 0.982 199 S CB -0.343 62.840 63.200 -0.028 0.000 0.789 199 S HN 0.245 nan 8.310 nan 0.000 0.490 200 A N 2.043 124.844 122.820 -0.032 0.000 1.851 200 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 200 A C 2.470 180.020 177.584 -0.058 0.000 1.195 200 A CA 2.245 54.265 52.037 -0.027 0.000 0.622 200 A CB -1.815 17.186 19.000 0.002 0.000 0.831 200 A HN 0.578 nan 8.150 nan 0.000 0.444 201 T N 0.259 114.771 114.554 -0.070 0.000 2.545 201 T HA -0.171 4.178 4.350 -0.001 0.000 0.261 201 T C 1.831 176.374 174.700 -0.261 0.000 1.097 201 T CA 1.577 63.587 62.100 -0.150 0.000 1.189 201 T CB -0.788 68.009 68.868 -0.119 0.000 0.863 201 T HN 0.386 nan 8.240 nan 0.000 0.405 202 L N 1.170 122.257 121.223 -0.227 0.000 2.054 202 L HA -0.232 4.107 4.340 -0.001 0.000 0.240 202 L C 2.275 179.008 176.870 -0.228 0.000 1.107 202 L CA 1.920 56.606 54.840 -0.255 0.000 0.833 202 L CB -1.144 40.812 42.059 -0.171 0.000 0.929 202 L HN 0.323 nan 8.230 nan 0.000 0.447 203 L N -1.393 119.749 121.223 -0.135 0.000 1.941 203 L HA -0.348 3.991 4.340 -0.001 0.000 0.224 203 L C 2.388 179.192 176.870 -0.110 0.000 1.081 203 L CA 2.459 57.249 54.840 -0.083 0.000 0.784 203 L CB -1.359 40.679 42.059 -0.034 0.000 0.894 203 L HN 0.453 nan 8.230 nan 0.000 0.436 204 T N -0.141 114.346 114.554 -0.111 0.000 2.624 204 T HA -0.402 3.947 4.350 -0.001 0.000 0.266 204 T C 1.710 176.246 174.700 -0.272 0.000 1.050 204 T CA 2.451 64.461 62.100 -0.151 0.000 1.163 204 T CB -0.423 68.373 68.868 -0.120 0.000 0.861 204 T HN 0.361 nan 8.240 nan 0.000 0.443 205 M N 0.324 119.686 119.600 -0.396 0.000 2.082 205 M HA -0.184 4.295 4.480 -0.001 0.000 0.258 205 M C 2.437 178.535 176.300 -0.337 0.000 1.071 205 M CA 2.006 56.951 55.300 -0.591 0.000 1.103 205 M CB -0.619 31.438 32.600 -0.906 0.000 1.307 205 M HN 0.374 nan 8.290 nan 0.000 0.409 206 C N 0.546 119.694 119.300 -0.254 0.000 2.436 206 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 206 C C 2.995 177.950 174.990 -0.060 0.000 1.241 206 C CA 0.906 59.846 59.018 -0.131 0.000 1.721 206 C CB -1.632 26.060 27.740 -0.081 0.000 2.043 206 C HN 0.802 nan 8.230 nan 0.000 0.472 207 A N 1.753 124.549 122.820 -0.040 0.000 1.882 207 A HA -0.301 4.019 4.320 -0.001 0.000 0.220 207 A C 2.221 179.818 177.584 0.022 0.000 1.253 207 A CA 3.366 55.431 52.037 0.046 0.000 0.664 207 A CB -1.390 17.688 19.000 0.130 0.000 0.838 207 A HN 0.810 nan 8.150 nan 0.000 0.460 208 S N -1.088 114.518 115.700 -0.158 0.000 2.528 208 S HA -0.152 4.318 4.470 -0.001 0.000 0.244 208 S C 1.332 175.907 174.600 -0.041 0.000 0.982 208 S CA 1.506 59.590 58.200 -0.193 0.000 0.953 208 S CB -0.275 62.695 63.200 -0.383 0.000 0.754 208 S HN 0.727 nan 8.310 nan 0.000 0.529 209 Q N 0.129 119.919 119.800 -0.017 0.000 2.164 209 Q HA 0.323 4.662 4.340 -0.001 0.000 0.226 209 Q C 0.451 176.472 176.000 0.036 0.000 0.813 209 Q CA 0.124 55.938 55.803 0.018 0.000 0.978 209 Q CB 1.179 29.925 28.738 0.014 0.000 1.149 209 Q HN 0.685 nan 8.270 nan 0.000 0.489 210 G N 1.975 110.801 108.800 0.045 0.000 2.546 210 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.285 210 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.285 210 G C -0.639 174.297 174.900 0.060 0.000 1.105 210 G CA -0.103 45.031 45.100 0.056 0.000 1.189 210 G HN 0.169 nan 8.290 nan 0.000 0.534 211 L N 0.355 121.618 121.223 0.066 0.000 2.472 211 L HA 0.558 4.897 4.340 -0.001 0.000 0.260 211 L C 0.769 177.702 176.870 0.104 0.000 0.963 211 L CA -1.300 53.598 54.840 0.098 0.000 0.829 211 L CB 1.802 43.935 42.059 0.124 0.000 1.348 211 L HN 0.270 nan 8.230 nan 0.000 0.408 212 R N 1.695 122.264 120.500 0.115 0.000 2.694 212 R HA 0.725 5.064 4.340 -0.001 0.000 0.268 212 R C -0.407 175.984 176.300 0.152 0.000 1.061 212 R CA -0.268 55.893 56.100 0.102 0.000 1.133 212 R CB 1.009 31.347 30.300 0.063 0.000 1.020 212 R HN 0.699 nan 8.270 nan 0.000 0.475 213 A N 0.437 123.325 122.820 0.114 0.000 2.560 213 A HA 0.579 4.898 4.320 -0.001 0.000 0.300 213 A C -0.850 176.780 177.584 0.076 0.000 1.062 213 A CA -0.231 51.875 52.037 0.116 0.000 0.767 213 A CB 1.817 20.855 19.000 0.062 0.000 1.288 213 A HN 0.798 nan 8.150 nan 0.000 0.396 214 G N 0.428 109.271 108.800 0.071 0.000 2.766 214 G HA2 0.810 4.769 3.960 -0.001 0.000 0.288 214 G HA3 0.810 4.769 3.960 -0.001 0.000 0.288 214 G C -1.102 173.822 174.900 0.040 0.000 1.408 214 G CA -0.426 44.703 45.100 0.049 0.000 0.852 214 G HN 1.200 nan 8.290 nan 0.000 0.487 215 M N 0.557 120.173 119.600 0.027 0.000 2.426 215 M HA 0.549 5.029 4.480 -0.001 0.000 0.289 215 M C -2.130 174.177 176.300 0.010 0.000 1.168 215 M CA -0.697 54.614 55.300 0.018 0.000 0.933 215 M CB 1.886 34.491 32.600 0.009 0.000 1.750 215 M HN 0.888 nan 8.290 nan 0.000 0.494 216 V N 3.114 123.032 119.914 0.007 0.000 3.114 216 V HA 1.059 5.179 4.120 -0.001 0.000 0.308 216 V C -1.734 174.358 176.094 -0.003 0.000 1.168 216 V CA 0.290 62.590 62.300 -0.000 0.000 1.015 216 V CB 2.128 33.953 31.823 0.002 0.000 1.050 216 V HN 1.194 nan 8.190 nan 0.000 0.433 217 A N 2.911 125.724 122.820 -0.012 0.000 2.529 217 A HA 1.012 5.332 4.320 -0.001 0.000 0.296 217 A C -0.312 177.260 177.584 -0.019 0.000 1.205 217 A CA -0.305 51.725 52.037 -0.011 0.000 0.671 217 A CB 1.445 20.438 19.000 -0.013 0.000 1.301 217 A HN 2.056 nan 8.150 nan 0.000 0.450 218 G N -0.749 108.042 108.800 -0.014 0.000 2.643 218 G HA2 0.552 4.511 3.960 -0.001 0.000 0.305 218 G HA3 0.552 4.511 3.960 -0.001 0.000 0.305 218 G C -0.856 174.028 174.900 -0.026 0.000 1.387 218 G CA -0.443 44.646 45.100 -0.018 0.000 0.982 218 G HN 1.077 nan 8.290 nan 0.000 0.501 219 V N 4.015 123.897 119.914 -0.052 0.000 2.356 219 V HA -0.015 4.104 4.120 -0.001 0.000 0.244 219 V C 1.720 177.800 176.094 -0.024 0.000 1.120 219 V CA 0.421 62.690 62.300 -0.052 0.000 1.181 219 V CB -0.702 31.067 31.823 -0.090 0.000 1.244 219 V HN 0.735 nan 8.190 nan 0.000 0.487 220 I N 2.756 123.322 120.570 -0.007 0.000 3.578 220 I HA 0.407 4.577 4.170 -0.001 0.000 0.295 220 I C 0.400 176.522 176.117 0.008 0.000 1.280 220 I CA 0.548 61.852 61.300 0.006 0.000 1.347 220 I CB 0.741 38.751 38.000 0.017 0.000 1.051 220 I HN 0.420 nan 8.210 nan 0.000 0.460 221 V N 1.252 121.167 119.914 0.000 0.000 3.036 221 V HA 0.435 4.554 4.120 -0.001 0.000 0.288 221 V C -2.086 174.005 176.094 -0.004 0.000 1.407 221 V CA -0.635 61.667 62.300 0.003 0.000 0.983 221 V CB 2.080 33.912 31.823 0.014 0.000 1.128 221 V HN 0.464 nan 8.190 nan 0.000 0.439 222 N N 4.817 123.518 118.700 0.001 0.000 2.229 222 N HA 0.559 5.298 4.740 -0.001 0.000 0.298 222 N C 0.323 175.842 175.510 0.015 0.000 1.114 222 N CA -0.303 52.749 53.050 0.005 0.000 0.776 222 N CB 2.781 41.268 38.487 -0.000 0.000 1.501 222 N HN 0.858 nan 8.380 nan 0.000 0.474 223 R N 0.429 120.943 120.500 0.023 0.000 2.064 223 R HA 0.055 4.394 4.340 -0.001 0.000 0.210 223 R C 1.738 178.059 176.300 0.034 0.000 1.221 223 R CA 1.239 57.355 56.100 0.027 0.000 1.055 223 R CB -1.451 28.864 30.300 0.025 0.000 0.946 223 R HN 0.620 nan 8.270 nan 0.000 0.459 224 T N -0.098 114.481 114.554 0.042 0.000 2.774 224 T HA -0.277 4.072 4.350 -0.001 0.000 0.264 224 T C 1.004 175.728 174.700 0.040 0.000 1.037 224 T CA 1.411 63.539 62.100 0.046 0.000 1.152 224 T CB -0.319 68.581 68.868 0.053 0.000 0.842 224 T HN 0.386 nan 8.240 nan 0.000 0.483 225 Q N 0.225 120.046 119.800 0.036 0.000 2.272 225 Q HA 0.326 4.665 4.340 -0.001 0.000 0.192 225 Q C 1.603 177.621 176.000 0.029 0.000 1.059 225 Q CA -0.464 55.359 55.803 0.032 0.000 1.084 225 Q CB 0.647 29.402 28.738 0.028 0.000 1.139 225 Q HN 0.534 nan 8.270 nan 0.000 0.593 226 Q N 0.388 120.204 119.800 0.026 0.000 2.377 226 Q HA 0.007 4.346 4.340 -0.001 0.000 0.193 226 Q C -0.275 175.739 176.000 0.022 0.000 0.986 226 Q CA 0.003 55.821 55.803 0.025 0.000 0.851 226 Q CB 0.243 28.995 28.738 0.024 0.000 0.986 226 Q HN 0.616 nan 8.270 nan 0.000 0.559 227 E N 1.561 121.773 120.200 0.020 0.000 3.120 227 E HA -0.182 4.167 4.350 -0.001 0.000 0.292 227 E C 0.036 176.647 176.600 0.018 0.000 0.914 227 E CA 0.218 56.629 56.400 0.018 0.000 0.988 227 E CB 0.242 29.951 29.700 0.015 0.000 0.994 227 E HN 0.385 nan 8.360 nan 0.000 0.493 228 I N 2.197 122.778 120.570 0.017 0.000 2.834 228 I HA 0.432 4.602 4.170 -0.001 0.000 0.305 228 I C -2.202 173.924 176.117 0.016 0.000 1.008 228 I CA -2.306 59.005 61.300 0.018 0.000 1.273 228 I CB -0.030 37.980 38.000 0.017 0.000 1.432 228 I HN 0.418 nan 8.210 nan 0.000 0.557 229 P HA 0.179 nan 4.420 nan 0.000 0.271 229 P C -0.347 176.961 177.300 0.013 0.000 1.220 229 P CA -0.144 62.965 63.100 0.015 0.000 0.768 229 P CB 0.893 32.604 31.700 0.017 0.000 0.848 230 N N 1.641 120.348 118.700 0.012 0.000 2.179 230 N HA 0.047 4.786 4.740 -0.001 0.000 0.247 230 N C 1.288 176.803 175.510 0.008 0.000 1.293 230 N CA 0.598 53.654 53.050 0.010 0.000 0.943 230 N CB -0.367 38.126 38.487 0.011 0.000 1.064 230 N HN 0.494 nan 8.380 nan 0.000 0.416 231 A N 0.199 123.023 122.820 0.007 0.000 2.164 231 A HA 0.129 4.449 4.320 -0.001 0.000 0.218 231 A C 1.861 179.445 177.584 0.001 0.000 2.050 231 A CA 0.404 52.443 52.037 0.003 0.000 0.910 231 A CB -0.634 18.367 19.000 0.002 0.000 1.391 231 A HN 0.570 nan 8.150 nan 0.000 0.614 232 E N 0.277 120.476 120.200 -0.001 0.000 2.318 232 E HA -0.035 4.314 4.350 -0.001 0.000 0.193 232 E C 0.520 177.119 176.600 -0.002 0.000 0.998 232 E CA 0.909 57.304 56.400 -0.007 0.000 0.859 232 E CB -0.013 29.678 29.700 -0.014 0.000 0.812 232 E HN 0.596 nan 8.360 nan 0.000 0.492 233 T N -0.484 114.076 114.554 0.009 0.000 4.096 233 T HA 0.081 4.430 4.350 -0.001 0.000 0.241 233 T C 0.381 175.090 174.700 0.017 0.000 0.869 233 T CA 0.093 62.206 62.100 0.022 0.000 0.909 233 T CB -0.236 68.649 68.868 0.029 0.000 1.260 233 T HN 0.071 nan 8.240 nan 0.000 0.692 234 M N -0.528 119.077 119.600 0.009 0.000 2.622 234 M HA 0.354 4.833 4.480 -0.001 0.000 0.456 234 M C 1.112 177.412 176.300 -0.000 0.000 1.168 234 M CA -0.115 55.189 55.300 0.007 0.000 0.930 234 M CB 0.843 33.447 32.600 0.007 0.000 1.919 234 M HN 0.302 nan 8.290 nan 0.000 0.640 235 K N -0.637 119.759 120.400 -0.006 0.000 2.826 235 K HA 0.170 4.490 4.320 -0.001 0.000 0.187 235 K C 1.429 178.011 176.600 -0.029 0.000 1.662 235 K CA 0.275 56.550 56.287 -0.019 0.000 1.307 235 K CB 0.318 32.804 32.500 -0.023 0.000 1.792 235 K HN 0.104 nan 8.250 nan 0.000 0.618 236 Q N 1.258 121.042 119.800 -0.027 0.000 2.204 236 Q HA 0.036 4.375 4.340 -0.001 0.000 0.198 236 Q C 1.269 177.258 176.000 -0.018 0.000 0.946 236 Q CA 1.733 57.504 55.803 -0.054 0.000 0.859 236 Q CB -0.137 28.575 28.738 -0.045 0.000 0.946 236 Q HN 0.279 nan 8.270 nan 0.000 0.474 237 T N 1.733 116.313 114.554 0.043 0.000 2.802 237 T HA -0.172 4.178 4.350 -0.001 0.000 0.269 237 T C 1.346 176.111 174.700 0.109 0.000 1.062 237 T CA 1.756 63.922 62.100 0.110 0.000 1.133 237 T CB 0.012 68.911 68.868 0.051 0.000 0.852 237 T HN 0.433 nan 8.240 nan 0.000 0.485 238 E N 0.385 120.605 120.200 0.034 0.000 2.051 238 E HA -0.021 4.328 4.350 -0.001 0.000 0.189 238 E C 2.561 179.154 176.600 -0.011 0.000 0.979 238 E CA 0.807 57.215 56.400 0.014 0.000 0.803 238 E CB -0.116 29.577 29.700 -0.011 0.000 0.761 238 E HN 0.264 nan 8.360 nan 0.000 0.451 239 S N 0.583 116.234 115.700 -0.081 0.000 2.457 239 S HA -0.305 4.164 4.470 -0.001 0.000 0.269 239 S C 1.690 176.189 174.600 -0.168 0.000 1.139 239 S CA 1.773 59.873 58.200 -0.167 0.000 1.176 239 S CB -0.731 62.301 63.200 -0.280 0.000 1.088 239 S HN 0.383 nan 8.310 nan 0.000 0.443 240 H N 1.055 120.108 119.070 -0.029 0.000 2.256 240 H HA -0.036 4.519 4.556 -0.001 0.000 0.299 240 H C 2.691 178.001 175.328 -0.029 0.000 1.071 240 H CA 1.536 57.566 56.048 -0.029 0.000 1.280 240 H CB -1.073 28.669 29.762 -0.032 0.000 1.370 240 H HN 0.498 nan 8.280 nan 0.000 0.490 241 A N 1.180 124.071 122.820 0.119 0.000 1.873 241 A HA -0.185 4.134 4.320 -0.001 0.000 0.218 241 A C 2.923 180.517 177.584 0.018 0.000 1.193 241 A CA 2.353 54.418 52.037 0.047 0.000 0.629 241 A CB -1.154 17.863 19.000 0.029 0.000 0.826 241 A HN 0.214 nan 8.150 nan 0.000 0.447 242 V N 0.223 120.137 119.914 0.000 0.000 2.231 242 V HA -0.374 3.746 4.120 -0.001 0.000 0.250 242 V C 2.573 178.652 176.094 -0.024 0.000 1.058 242 V CA 2.772 65.058 62.300 -0.022 0.000 1.022 242 V CB -0.790 31.006 31.823 -0.045 0.000 0.640 242 V HN 0.728 nan 8.190 nan 0.000 0.445 243 K N -0.230 120.155 120.400 -0.026 0.000 1.984 243 K HA -0.134 4.186 4.320 -0.001 0.000 0.209 243 K C 2.156 178.753 176.600 -0.006 0.000 1.046 243 K CA 1.813 58.087 56.287 -0.023 0.000 0.934 243 K CB -0.314 32.169 32.500 -0.028 0.000 0.717 243 K HN 0.391 nan 8.250 nan 0.000 0.438 244 I N 0.793 121.370 120.570 0.011 0.000 2.145 244 I HA -0.325 3.845 4.170 -0.001 0.000 0.244 244 I C 2.305 178.423 176.117 0.002 0.000 1.075 244 I CA 1.324 62.631 61.300 0.012 0.000 1.332 244 I CB -0.355 37.658 38.000 0.022 0.000 1.033 244 I HN 0.132 nan 8.210 nan 0.000 0.410 245 V N 0.219 120.134 119.914 0.001 0.000 2.867 245 V HA -0.182 3.937 4.120 -0.001 0.000 0.260 245 V C 2.085 178.175 176.094 -0.008 0.000 1.099 245 V CA 1.493 63.792 62.300 -0.001 0.000 1.122 245 V CB 0.133 31.957 31.823 0.002 0.000 0.708 245 V HN 0.245 nan 8.190 nan 0.000 0.490 246 V N -0.441 119.466 119.914 -0.012 0.000 2.575 246 V HA -0.023 4.096 4.120 -0.001 0.000 0.242 246 V C 2.342 178.426 176.094 -0.016 0.000 1.045 246 V CA 1.529 63.819 62.300 -0.016 0.000 1.065 246 V CB -0.015 31.795 31.823 -0.022 0.000 0.717 246 V HN 0.629 nan 8.190 nan 0.000 0.467 247 E N 1.212 121.404 120.200 -0.013 0.000 2.268 247 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 247 E C 1.870 178.461 176.600 -0.015 0.000 0.995 247 E CA 1.421 57.814 56.400 -0.013 0.000 0.836 247 E CB -0.174 29.521 29.700 -0.008 0.000 0.763 247 E HN 0.535 nan 8.360 nan 0.000 0.491 248 A N -0.076 122.735 122.820 -0.015 0.000 2.132 248 A HA 0.362 4.681 4.320 -0.001 0.000 0.213 248 A C 2.225 179.796 177.584 -0.022 0.000 1.154 248 A CA 0.924 52.950 52.037 -0.019 0.000 0.753 248 A CB -0.368 18.623 19.000 -0.014 0.000 0.826 248 A HN 0.340 nan 8.150 nan 0.000 0.469 249 A N 0.787 123.595 122.820 -0.021 0.000 1.841 249 A HA -0.135 4.184 4.320 -0.001 0.000 0.214 249 A C 2.182 179.750 177.584 -0.027 0.000 1.195 249 A CA 1.414 53.436 52.037 -0.025 0.000 0.611 249 A CB -0.575 18.411 19.000 -0.023 0.000 0.835 249 A HN 0.504 nan 8.150 nan 0.000 0.443 250 R N -0.503 119.982 120.500 -0.024 0.000 2.143 250 R HA -0.244 4.096 4.340 -0.001 0.000 0.239 250 R C 2.353 178.637 176.300 -0.026 0.000 1.126 250 R CA 2.118 58.204 56.100 -0.023 0.000 0.927 250 R CB -0.563 29.725 30.300 -0.020 0.000 0.860 250 R HN 0.525 nan 8.270 nan 0.000 0.433 251 R N 0.596 121.080 120.500 -0.028 0.000 2.174 251 R HA -0.172 4.168 4.340 -0.001 0.000 0.253 251 R C 2.199 178.477 176.300 -0.036 0.000 1.165 251 R CA 1.417 57.498 56.100 -0.032 0.000 0.984 251 R CB -0.475 29.803 30.300 -0.036 0.000 0.873 251 R HN 0.309 nan 8.270 nan 0.000 0.456 252 L N 0.207 121.408 121.223 -0.037 0.000 2.509 252 L HA 0.106 4.445 4.340 -0.001 0.000 0.222 252 L C 1.018 177.866 176.870 -0.038 0.000 1.123 252 L CA 0.044 54.860 54.840 -0.040 0.000 0.856 252 L CB -0.022 42.013 42.059 -0.041 0.000 0.985 252 L HN 0.070 nan 8.230 nan 0.000 0.456 253 L N 0.000 121.202 121.223 -0.035 0.000 2.949 253 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 253 L CA 0.000 54.820 54.840 -0.033 0.000 0.813 253 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502