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 1jdv_1_E DATA FIRST_RESID 2 DATA SEQUENCE NPVHILAKKG EVAERVLVVG DPGRARLLST LLQNPKLTNE NRGFLVYTGK DATA SEQUENCE YNGETVSIAT HGIGGPSIAI VLEELAMLGA NVFIRYGTTG ALVPYINLGE DATA SEQUENCE YIIVTGASYN QGGLFYQYLR DNACVASTPD FELTNKLVTS FSKRNLKYYV DATA SEQUENCE GNVFSSDAFY AEDEEFVKKW SSRGNIAVEM ECATLFTLSK VKGWKSATVL DATA SEQUENCE VVSDNLAKXX XXXXXXELEK SVMDGAKAVL DTLTS 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.510 175.510 0.001 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 3 P HA 0.021 nan 4.420 nan 0.000 0.264 3 P C 1.101 178.388 177.300 -0.021 0.000 1.183 3 P CA -0.309 62.800 63.100 0.015 0.000 0.763 3 P CB 0.709 32.419 31.700 0.018 0.000 0.807 4 V N -0.788 119.089 119.914 -0.062 0.000 3.621 4 V HA 0.100 4.220 4.120 -0.000 0.000 0.285 4 V C 0.790 176.671 176.094 -0.354 0.000 1.346 4 V CA 0.881 63.056 62.300 -0.209 0.000 1.104 4 V CB -0.970 30.681 31.823 -0.287 0.000 0.913 4 V HN 0.507 nan 8.190 nan 0.000 0.432 5 H N 0.028 119.079 119.070 -0.032 0.000 2.373 5 H HA 0.481 5.037 4.556 -0.000 0.000 0.290 5 H C 0.573 175.887 175.328 -0.023 0.000 0.989 5 H CA 0.187 56.216 56.048 -0.031 0.000 1.250 5 H CB 0.432 30.106 29.762 -0.146 0.000 1.477 5 H HN 0.216 nan 8.280 nan 0.000 0.551 6 I N 3.056 123.661 120.570 0.058 0.000 2.281 6 I HA 0.036 4.206 4.170 -0.000 0.000 0.293 6 I C 0.291 176.417 176.117 0.014 0.000 1.085 6 I CA 0.389 61.702 61.300 0.022 0.000 1.257 6 I CB 0.480 38.467 38.000 -0.022 0.000 1.430 6 I HN 0.360 nan 8.210 nan 0.000 0.489 7 L N 4.994 126.226 121.223 0.015 0.000 2.627 7 L HA 0.235 4.575 4.340 -0.000 0.000 0.232 7 L C 1.444 178.311 176.870 -0.005 0.000 1.150 7 L CA -0.153 54.688 54.840 0.000 0.000 0.917 7 L CB -0.329 41.729 42.059 -0.002 0.000 1.104 7 L HN 0.616 nan 8.230 nan 0.000 0.445 8 A N 0.629 123.445 122.820 -0.006 0.000 2.507 8 A HA 0.148 4.468 4.320 -0.000 0.000 0.235 8 A C 0.449 178.027 177.584 -0.009 0.000 1.070 8 A CA 0.087 52.116 52.037 -0.012 0.000 0.768 8 A CB 0.257 19.249 19.000 -0.014 0.000 1.011 8 A HN 0.078 nan 8.150 nan 0.000 0.502 9 K N 1.271 121.665 120.400 -0.010 0.000 2.185 9 K HA 0.144 4.464 4.320 -0.000 0.000 0.271 9 K C 0.254 176.850 176.600 -0.006 0.000 1.013 9 K CA -0.385 55.898 56.287 -0.007 0.000 0.943 9 K CB 0.911 33.407 32.500 -0.007 0.000 0.998 9 K HN 0.728 nan 8.250 nan 0.000 0.468 10 K N 0.382 120.780 120.400 -0.004 0.000 2.472 10 K HA 0.009 4.329 4.320 -0.000 0.000 0.280 10 K C 0.725 177.322 176.600 -0.004 0.000 1.028 10 K CA 1.274 57.559 56.287 -0.003 0.000 1.045 10 K CB -0.046 32.454 32.500 0.000 0.000 0.902 10 K HN 0.790 nan 8.250 nan 0.000 0.478 11 G N 3.584 112.380 108.800 -0.007 0.000 2.232 11 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.226 11 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.226 11 G C 0.640 175.535 174.900 -0.008 0.000 0.996 11 G CA 0.249 45.345 45.100 -0.007 0.000 0.626 11 G HN 0.743 nan 8.290 nan 0.000 0.509 12 E N -0.324 119.871 120.200 -0.008 0.000 2.435 12 E HA 0.286 4.636 4.350 -0.000 0.000 0.195 12 E C 0.400 176.995 176.600 -0.008 0.000 1.029 12 E CA 0.417 56.813 56.400 -0.007 0.000 0.865 12 E CB 0.587 30.282 29.700 -0.009 0.000 0.833 12 E HN 0.339 nan 8.360 nan 0.000 0.510 13 V N 1.513 121.418 119.914 -0.014 0.000 2.459 13 V HA 0.411 4.531 4.120 -0.000 0.000 0.295 13 V C 0.158 176.230 176.094 -0.037 0.000 1.029 13 V CA -0.720 61.567 62.300 -0.021 0.000 0.874 13 V CB 1.385 33.195 31.823 -0.023 0.000 0.985 13 V HN 0.112 nan 8.190 nan 0.000 0.438 14 A N 3.357 126.150 122.820 -0.044 0.000 2.313 14 A HA 0.403 4.723 4.320 -0.000 0.000 0.261 14 A C 1.022 178.537 177.584 -0.115 0.000 1.090 14 A CA -0.159 51.840 52.037 -0.062 0.000 0.807 14 A CB 0.250 19.221 19.000 -0.049 0.000 1.055 14 A HN 0.922 nan 8.150 nan 0.000 0.492 15 E N -0.129 120.001 120.200 -0.117 0.000 2.152 15 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 15 E C 0.050 176.498 176.600 -0.253 0.000 0.983 15 E CA 0.742 57.041 56.400 -0.168 0.000 0.818 15 E CB 0.058 29.692 29.700 -0.110 0.000 0.758 15 E HN 0.531 nan 8.360 nan 0.000 0.467 16 R N 0.938 121.326 120.500 -0.187 0.000 2.255 16 R HA 0.362 4.702 4.340 -0.000 0.000 0.326 16 R C -1.038 175.154 176.300 -0.180 0.000 0.986 16 R CA -0.330 55.653 56.100 -0.194 0.000 0.847 16 R CB 1.850 32.084 30.300 -0.111 0.000 1.111 16 R HN -0.152 nan 8.270 nan 0.000 0.452 17 V N 4.719 124.497 119.914 -0.227 0.000 2.588 17 V HA 0.320 4.440 4.120 -0.000 0.000 0.304 17 V C -0.450 175.656 176.094 0.019 0.000 1.042 17 V CA -0.896 61.346 62.300 -0.096 0.000 0.877 17 V CB 2.152 33.928 31.823 -0.078 0.000 0.996 17 V HN 0.642 nan 8.190 nan 0.000 0.425 18 L N 6.436 127.683 121.223 0.040 0.000 2.257 18 L HA 0.720 5.060 4.340 -0.000 0.000 0.290 18 L C -0.372 176.579 176.870 0.136 0.000 1.044 18 L CA -0.522 54.362 54.840 0.073 0.000 0.810 18 L CB 1.369 43.433 42.059 0.009 0.000 1.193 18 L HN 0.682 nan 8.230 nan 0.000 0.425 19 V N 4.451 124.482 119.914 0.195 0.000 2.435 19 V HA 0.779 4.898 4.120 -0.000 0.000 0.290 19 V C -0.313 175.895 176.094 0.191 0.000 1.030 19 V CA -0.496 61.934 62.300 0.217 0.000 0.881 19 V CB 1.441 33.439 31.823 0.291 0.000 0.983 19 V HN 0.567 nan 8.190 nan 0.000 0.445 20 V N 1.686 121.612 119.914 0.020 0.000 2.962 20 V HA 0.901 5.020 4.120 -0.000 0.000 0.313 20 V C 0.932 176.650 176.094 -0.627 0.000 1.099 20 V CA 0.219 62.429 62.300 -0.150 0.000 0.971 20 V CB 1.461 33.266 31.823 -0.031 0.000 1.028 20 V HN 0.997 nan 8.190 nan 0.000 0.430 21 G N 0.772 109.144 108.800 -0.714 0.000 2.430 21 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.216 21 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.216 21 G C 0.327 175.054 174.900 -0.289 0.000 1.146 21 G CA 0.828 45.498 45.100 -0.718 0.000 0.793 21 G HN 0.830 nan 8.290 nan 0.000 0.537 22 D N 0.078 120.363 120.400 -0.192 0.000 2.280 22 D HA 0.321 4.961 4.640 -0.000 0.000 0.243 22 D C -1.445 174.808 176.300 -0.077 0.000 1.129 22 D CA -2.476 51.453 54.000 -0.118 0.000 0.848 22 D CB 1.968 42.711 40.800 -0.095 0.000 1.107 22 D HN -0.075 nan 8.370 nan 0.000 0.471 23 P HA -0.050 nan 4.420 nan 0.000 0.216 23 P C 1.296 178.606 177.300 0.017 0.000 1.150 23 P CA 1.148 64.240 63.100 -0.014 0.000 0.837 23 P CB 0.230 31.902 31.700 -0.047 0.000 0.786 24 G N -0.200 108.593 108.800 -0.012 0.000 2.422 24 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 24 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 24 G C 1.749 176.643 174.900 -0.011 0.000 1.146 24 G CA 0.535 45.630 45.100 -0.008 0.000 0.769 24 G HN 0.226 nan 8.290 nan 0.000 0.547 25 R N 0.436 120.925 120.500 -0.019 0.000 2.115 25 R HA 0.117 4.457 4.340 -0.000 0.000 0.226 25 R C 2.827 179.126 176.300 -0.002 0.000 1.100 25 R CA 1.203 57.295 56.100 -0.013 0.000 0.980 25 R CB -0.282 30.003 30.300 -0.024 0.000 0.875 25 R HN 0.286 nan 8.270 nan 0.000 0.445 26 A N 1.309 124.141 122.820 0.020 0.000 1.877 26 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 26 A C 2.188 179.728 177.584 -0.073 0.000 1.186 26 A CA 1.382 53.452 52.037 0.055 0.000 0.620 26 A CB -0.594 18.505 19.000 0.166 0.000 0.822 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 R N -0.640 119.829 120.500 -0.052 0.000 2.081 27 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 27 R C 2.097 178.242 176.300 -0.258 0.000 1.131 27 R CA 1.792 57.740 56.100 -0.253 0.000 0.960 27 R CB -0.461 29.830 30.300 -0.014 0.000 0.856 27 R HN 0.451 nan 8.270 nan 0.000 0.436 28 L N 1.152 122.304 121.223 -0.119 0.000 2.046 28 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 28 L C 2.007 178.825 176.870 -0.086 0.000 1.077 28 L CA 1.622 56.413 54.840 -0.081 0.000 0.747 28 L CB -0.228 41.812 42.059 -0.032 0.000 0.896 28 L HN 0.223 nan 8.230 nan 0.000 0.432 29 L N -0.616 120.560 121.223 -0.079 0.000 2.313 29 L HA -0.076 4.264 4.340 -0.000 0.000 0.214 29 L C 2.565 179.370 176.870 -0.108 0.000 1.119 29 L CA 0.949 55.755 54.840 -0.056 0.000 0.809 29 L CB -0.714 41.344 42.059 -0.001 0.000 0.933 29 L HN 0.493 nan 8.230 nan 0.000 0.449 30 S N -1.020 114.541 115.700 -0.232 0.000 2.442 30 S HA -0.177 4.293 4.470 -0.000 0.000 0.236 30 S C 1.947 176.456 174.600 -0.152 0.000 1.007 30 S CA 1.386 59.420 58.200 -0.276 0.000 0.965 30 S CB -0.906 61.851 63.200 -0.738 0.000 0.773 30 S HN 0.575 nan 8.310 nan 0.000 0.504 31 T N -0.342 114.136 114.554 -0.126 0.000 3.163 31 T HA 0.232 4.582 4.350 -0.000 0.000 0.260 31 T C 1.388 176.080 174.700 -0.014 0.000 1.156 31 T CA 0.378 62.441 62.100 -0.062 0.000 1.072 31 T CB -0.590 68.246 68.868 -0.053 0.000 0.937 31 T HN 0.439 nan 8.240 nan 0.000 0.528 32 L N -0.270 120.952 121.223 -0.001 0.000 2.529 32 L HA 0.409 4.749 4.340 -0.000 0.000 0.223 32 L C 0.855 177.810 176.870 0.141 0.000 1.113 32 L CA 0.025 54.903 54.840 0.064 0.000 0.861 32 L CB -0.069 42.015 42.059 0.041 0.000 1.012 32 L HN 0.269 nan 8.230 nan 0.000 0.461 33 L N -0.403 120.872 121.223 0.086 0.000 2.416 33 L HA 0.254 4.594 4.340 -0.000 0.000 0.262 33 L C 0.038 176.950 176.870 0.071 0.000 1.093 33 L CA -0.499 54.414 54.840 0.121 0.000 0.801 33 L CB 0.757 42.863 42.059 0.078 0.000 1.191 33 L HN 0.053 nan 8.230 nan 0.000 0.459 34 Q N 1.046 120.883 119.800 0.063 0.000 2.256 34 Q HA 0.150 4.490 4.340 -0.000 0.000 0.254 34 Q C -0.154 175.865 176.000 0.031 0.000 0.916 34 Q CA -0.255 55.564 55.803 0.026 0.000 0.932 34 Q CB 0.843 29.583 28.738 0.002 0.000 1.207 34 Q HN 0.555 nan 8.270 nan 0.000 0.426 35 N N 1.763 120.477 118.700 0.024 0.000 2.714 35 N HA -0.138 4.602 4.740 -0.000 0.000 0.253 35 N C -2.444 173.095 175.510 0.048 0.000 1.024 35 N CA -0.693 52.375 53.050 0.030 0.000 0.726 35 N CB -0.183 38.317 38.487 0.023 0.000 0.908 35 N HN 0.337 nan 8.380 nan 0.000 0.542 36 P HA 0.106 nan 4.420 nan 0.000 0.267 36 P C -0.677 176.705 177.300 0.137 0.000 1.205 36 P CA 0.530 63.690 63.100 0.100 0.000 0.765 36 P CB 0.695 32.436 31.700 0.068 0.000 0.828 37 K N 2.673 123.167 120.400 0.156 0.000 2.397 37 K HA 0.373 4.692 4.320 -0.000 0.000 0.253 37 K C -0.851 175.804 176.600 0.092 0.000 0.932 37 K CA -1.109 55.248 56.287 0.117 0.000 0.795 37 K CB 2.082 34.615 32.500 0.056 0.000 1.159 37 K HN 0.291 nan 8.250 nan 0.000 0.424 38 L N 3.396 124.620 121.223 0.002 0.000 2.385 38 L HA 0.119 4.459 4.340 -0.000 0.000 0.281 38 L C 1.016 177.782 176.870 -0.173 0.000 1.106 38 L CA 0.730 55.402 54.840 -0.281 0.000 0.856 38 L CB 0.324 42.205 42.059 -0.297 0.000 1.186 38 L HN 0.797 nan 8.230 nan 0.000 0.453 39 T N 0.770 115.219 114.554 -0.175 0.000 3.060 39 T HA 0.268 4.618 4.350 -0.000 0.000 0.249 39 T C 0.530 175.179 174.700 -0.086 0.000 1.079 39 T CA 0.126 62.170 62.100 -0.092 0.000 1.013 39 T CB -0.386 68.452 68.868 -0.051 0.000 0.975 39 T HN 0.573 nan 8.240 nan 0.000 0.518 40 N N -0.251 118.373 118.700 -0.126 0.000 2.710 40 N HA 0.254 4.994 4.740 -0.000 0.000 0.257 40 N C -0.656 174.807 175.510 -0.079 0.000 1.140 40 N CA -0.585 52.424 53.050 -0.069 0.000 0.953 40 N CB 1.637 40.112 38.487 -0.019 0.000 1.664 40 N HN 0.056 nan 8.380 nan 0.000 0.497 41 E N 0.365 120.545 120.200 -0.033 0.000 2.568 41 E HA 0.137 4.487 4.350 -0.000 0.000 0.220 41 E C -0.537 176.077 176.600 0.024 0.000 0.869 41 E CA -0.321 56.065 56.400 -0.023 0.000 1.268 41 E CB 0.315 29.992 29.700 -0.037 0.000 1.252 41 E HN 0.535 nan 8.360 nan 0.000 0.606 42 N N 1.991 120.720 118.700 0.050 0.000 2.293 42 N HA -0.118 4.622 4.740 -0.000 0.000 0.253 42 N C -0.068 175.537 175.510 0.159 0.000 1.248 42 N CA 0.755 53.853 53.050 0.081 0.000 0.845 42 N CB 0.233 38.767 38.487 0.077 0.000 1.073 42 N HN 0.071 nan 8.380 nan 0.000 0.464 43 R N 1.973 122.537 120.500 0.107 0.000 3.946 43 R HA -0.242 4.098 4.340 -0.000 0.000 0.329 43 R C 0.988 177.204 176.300 -0.140 0.000 1.209 43 R CA 0.836 56.989 56.100 0.088 0.000 0.909 43 R CB -2.004 28.500 30.300 0.340 0.000 1.355 43 R HN 1.015 nan 8.270 nan 0.000 0.539 44 G N -0.877 107.855 108.800 -0.113 0.000 2.179 44 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.260 44 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.260 44 G C 0.138 174.885 174.900 -0.256 0.000 0.977 44 G CA 0.277 45.249 45.100 -0.214 0.000 0.641 44 G HN 0.316 nan 8.290 nan 0.000 0.533 45 F N 2.104 122.054 119.950 -0.001 0.000 2.619 45 F HA 0.458 4.984 4.527 -0.000 0.000 0.350 45 F C 1.364 177.150 175.800 -0.023 0.000 1.259 45 F CA -0.483 57.515 58.000 -0.003 0.000 1.204 45 F CB 0.183 39.190 39.000 0.013 0.000 1.556 45 F HN -0.002 nan 8.300 nan 0.000 0.650 46 L N 3.138 124.412 121.223 0.084 0.000 2.455 46 L HA 0.249 4.589 4.340 -0.000 0.000 0.272 46 L C -0.123 176.751 176.870 0.007 0.000 1.174 46 L CA -0.303 54.536 54.840 -0.002 0.000 0.869 46 L CB 0.444 42.531 42.059 0.047 0.000 1.130 46 L HN 0.139 nan 8.230 nan 0.000 0.474 47 V N 3.810 123.633 119.914 -0.151 0.000 2.577 47 V HA 0.404 4.524 4.120 -0.000 0.000 0.303 47 V C -0.918 175.029 176.094 -0.246 0.000 1.042 47 V CA -0.641 61.615 62.300 -0.073 0.000 0.872 47 V CB 1.747 33.557 31.823 -0.022 0.000 0.998 47 V HN 0.400 nan 8.190 nan 0.000 0.423 48 Y N 1.612 121.928 120.300 0.027 0.000 2.468 48 Y HA 0.773 5.323 4.550 -0.000 0.000 0.342 48 Y C 0.544 176.452 175.900 0.014 0.000 1.021 48 Y CA -0.679 57.433 58.100 0.019 0.000 1.079 48 Y CB 2.542 41.013 38.460 0.019 0.000 1.226 48 Y HN 0.544 nan 8.280 nan 0.000 0.460 49 T N 1.154 115.801 114.554 0.156 0.000 2.893 49 T HA 0.787 5.137 4.350 -0.000 0.000 0.293 49 T C -0.134 174.619 174.700 0.088 0.000 1.027 49 T CA -0.628 61.526 62.100 0.090 0.000 0.988 49 T CB 1.869 70.763 68.868 0.044 0.000 1.043 49 T HN 0.997 nan 8.240 nan 0.000 0.461 50 G N 1.676 110.518 108.800 0.069 0.000 2.588 50 G HA2 0.623 4.583 3.960 -0.000 0.000 0.281 50 G HA3 0.623 4.583 3.960 -0.000 0.000 0.281 50 G C -1.915 173.021 174.900 0.059 0.000 1.223 50 G CA -0.733 44.405 45.100 0.063 0.000 0.871 50 G HN 0.598 nan 8.290 nan 0.000 0.492 51 K N -0.954 119.486 120.400 0.066 0.000 2.395 51 K HA 0.657 4.977 4.320 -0.000 0.000 0.247 51 K C -2.115 174.566 176.600 0.136 0.000 0.973 51 K CA -0.776 55.555 56.287 0.074 0.000 0.828 51 K CB 2.897 35.417 32.500 0.033 0.000 1.272 51 K HN 0.527 nan 8.250 nan 0.000 0.439 52 Y N 1.186 121.472 120.300 -0.022 0.000 2.436 52 Y HA 0.134 4.684 4.550 -0.000 0.000 0.327 52 Y C -0.924 174.957 175.900 -0.032 0.000 1.138 52 Y CA -0.731 57.351 58.100 -0.030 0.000 1.042 52 Y CB 1.288 39.727 38.460 -0.036 0.000 1.302 52 Y HN 0.717 nan 8.280 nan 0.000 0.439 53 N N 4.071 122.559 118.700 -0.354 0.000 2.699 53 N HA -0.184 4.556 4.740 -0.000 0.000 0.256 53 N C 0.532 176.007 175.510 -0.058 0.000 0.993 53 N CA 1.754 54.689 53.050 -0.191 0.000 0.759 53 N CB -0.946 37.491 38.487 -0.083 0.000 0.906 53 N HN 1.405 nan 8.380 nan 0.000 0.541 54 G N -0.238 108.527 108.800 -0.058 0.000 2.386 54 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.295 54 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.295 54 G C -0.241 174.658 174.900 -0.001 0.000 0.979 54 G CA 1.110 46.194 45.100 -0.026 0.000 1.193 54 G HN 0.755 nan 8.290 nan 0.000 0.508 55 E N -0.803 119.409 120.200 0.020 0.000 2.422 55 E HA 0.510 4.860 4.350 -0.000 0.000 0.289 55 E C -0.016 176.606 176.600 0.037 0.000 0.985 55 E CA -0.380 56.036 56.400 0.027 0.000 0.812 55 E CB 0.662 30.385 29.700 0.039 0.000 1.226 55 E HN 0.121 nan 8.360 nan 0.000 0.419 56 T N 2.240 116.805 114.554 0.018 0.000 2.851 56 T HA 0.528 4.878 4.350 -0.000 0.000 0.298 56 T C -0.522 174.184 174.700 0.009 0.000 0.977 56 T CA -0.224 61.886 62.100 0.016 0.000 1.126 56 T CB 0.408 69.277 68.868 0.002 0.000 0.916 56 T HN 0.244 nan 8.240 nan 0.000 0.529 57 V N 2.409 122.334 119.914 0.018 0.000 2.971 57 V HA 0.611 4.731 4.120 -0.000 0.000 0.309 57 V C -0.300 175.799 176.094 0.009 0.000 1.130 57 V CA -0.947 61.352 62.300 -0.002 0.000 0.964 57 V CB 2.662 34.481 31.823 -0.006 0.000 1.029 57 V HN 0.880 nan 8.190 nan 0.000 0.427 58 S N 2.769 118.466 115.700 -0.004 0.000 2.566 58 S HA 0.778 5.248 4.470 -0.000 0.000 0.298 58 S C -0.806 173.822 174.600 0.046 0.000 1.083 58 S CA -0.523 57.695 58.200 0.030 0.000 0.978 58 S CB 1.684 64.893 63.200 0.015 0.000 1.073 58 S HN 0.544 nan 8.310 nan 0.000 0.491 59 I N 2.122 122.752 120.570 0.100 0.000 2.410 59 I HA 0.609 4.779 4.170 -0.000 0.000 0.286 59 I C -0.227 175.985 176.117 0.158 0.000 1.009 59 I CA -0.531 60.840 61.300 0.117 0.000 1.111 59 I CB 1.499 39.566 38.000 0.111 0.000 1.262 59 I HN 0.665 nan 8.210 nan 0.000 0.443 60 A N 4.138 127.039 122.820 0.134 0.000 2.374 60 A HA 0.813 5.133 4.320 -0.000 0.000 0.317 60 A C -0.344 177.313 177.584 0.122 0.000 1.094 60 A CA -0.522 51.595 52.037 0.132 0.000 0.765 60 A CB 1.430 20.501 19.000 0.119 0.000 1.268 60 A HN 0.566 nan 8.150 nan 0.000 0.438 61 T N 1.476 116.116 114.554 0.143 0.000 2.806 61 T HA 0.416 4.766 4.350 -0.000 0.000 0.290 61 T C 0.566 175.423 174.700 0.261 0.000 0.966 61 T CA 0.236 62.407 62.100 0.117 0.000 1.060 61 T CB 0.406 69.350 68.868 0.127 0.000 0.927 61 T HN 0.829 nan 8.240 nan 0.000 0.485 62 H N 0.575 119.763 119.070 0.198 0.000 2.755 62 H HA 0.540 5.096 4.556 -0.000 0.000 0.273 62 H C 1.006 176.497 175.328 0.272 0.000 1.055 62 H CA -0.259 55.898 56.048 0.182 0.000 1.191 62 H CB -0.288 29.485 29.762 0.019 0.000 1.536 62 H HN 0.928 nan 8.280 nan 0.000 0.529 63 G N 0.744 109.722 108.800 0.297 0.000 2.697 63 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.240 63 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.240 63 G C -0.496 174.545 174.900 0.235 0.000 1.346 63 G CA -0.143 45.078 45.100 0.202 0.000 0.887 63 G HN 0.414 nan 8.290 nan 0.000 0.569 64 I N 1.876 122.513 120.570 0.112 0.000 2.377 64 I HA 0.602 4.772 4.170 -0.000 0.000 0.293 64 I C 0.895 177.034 176.117 0.037 0.000 0.987 64 I CA 0.420 61.759 61.300 0.065 0.000 1.185 64 I CB 1.013 39.004 38.000 -0.016 0.000 1.341 64 I HN 2.063 nan 8.210 nan 0.000 0.455 65 G N 3.658 112.460 108.800 0.002 0.000 2.663 65 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 65 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 65 G C 0.533 175.383 174.900 -0.084 0.000 1.246 65 G CA -0.440 44.638 45.100 -0.038 0.000 0.795 65 G HN 0.951 nan 8.290 nan 0.000 0.627 66 G N 0.393 109.129 108.800 -0.106 0.000 2.446 66 G HA2 0.015 3.975 3.960 -0.000 0.000 0.217 66 G HA3 0.015 3.975 3.960 -0.000 0.000 0.217 66 G C 0.132 174.945 174.900 -0.144 0.000 1.168 66 G CA 2.115 47.119 45.100 -0.159 0.000 0.771 66 G HN 0.698 nan 8.290 nan 0.000 0.551 67 P HA -0.045 nan 4.420 nan 0.000 0.218 67 P C 2.245 179.494 177.300 -0.085 0.000 1.149 67 P CA 1.599 64.653 63.100 -0.077 0.000 0.817 67 P CB 0.019 31.692 31.700 -0.046 0.000 0.785 68 S N -1.061 114.605 115.700 -0.057 0.000 2.345 68 S HA -0.090 4.380 4.470 -0.000 0.000 0.219 68 S C 1.837 176.376 174.600 -0.101 0.000 1.031 68 S CA 0.665 58.848 58.200 -0.028 0.000 0.984 68 S CB -0.941 62.324 63.200 0.107 0.000 0.874 68 S HN -0.008 nan 8.310 nan 0.000 0.451 69 I N 1.172 121.662 120.570 -0.133 0.000 2.454 69 I HA -0.110 4.060 4.170 -0.000 0.000 0.254 69 I C 2.277 178.254 176.117 -0.233 0.000 1.156 69 I CA 1.133 62.293 61.300 -0.233 0.000 1.433 69 I CB -0.393 37.337 38.000 -0.450 0.000 1.082 69 I HN 0.393 nan 8.210 nan 0.000 0.432 70 A N 1.060 123.770 122.820 -0.184 0.000 1.877 70 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 70 A C 2.219 179.742 177.584 -0.102 0.000 1.186 70 A CA 1.710 53.676 52.037 -0.119 0.000 0.620 70 A CB -0.840 18.142 19.000 -0.030 0.000 0.822 70 A HN 0.492 nan 8.150 nan 0.000 0.443 71 I N -0.434 120.037 120.570 -0.165 0.000 2.179 71 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 71 I C 2.372 178.324 176.117 -0.275 0.000 1.088 71 I CA 1.276 62.434 61.300 -0.237 0.000 1.357 71 I CB -0.266 37.466 38.000 -0.447 0.000 1.051 71 I HN 0.167 nan 8.210 nan 0.000 0.409 72 V N 0.933 120.637 119.914 -0.350 0.000 2.343 72 V HA -0.268 3.852 4.120 -0.000 0.000 0.247 72 V C 2.351 178.286 176.094 -0.265 0.000 1.051 72 V CA 1.641 63.736 62.300 -0.342 0.000 1.036 72 V CB -0.491 31.135 31.823 -0.328 0.000 0.654 72 V HN 0.356 nan 8.190 nan 0.000 0.451 73 L N -0.501 120.523 121.223 -0.332 0.000 2.046 73 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 73 L C 2.758 179.377 176.870 -0.417 0.000 1.077 73 L CA 1.486 55.977 54.840 -0.581 0.000 0.747 73 L CB -0.667 40.988 42.059 -0.674 0.000 0.896 73 L HN 0.341 nan 8.230 nan 0.000 0.432 74 E N 0.281 120.414 120.200 -0.111 0.000 2.058 74 E HA -0.234 4.116 4.350 -0.000 0.000 0.194 74 E C 2.046 178.663 176.600 0.030 0.000 0.997 74 E CA 1.410 57.864 56.400 0.090 0.000 0.801 74 E CB -0.116 29.669 29.700 0.141 0.000 0.746 74 E HN 0.603 nan 8.360 nan 0.000 0.450 75 E N 0.533 120.715 120.200 -0.029 0.000 2.152 75 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 75 E C 2.382 178.969 176.600 -0.021 0.000 0.983 75 E CA 0.364 56.757 56.400 -0.012 0.000 0.818 75 E CB -0.060 29.628 29.700 -0.019 0.000 0.758 75 E HN 0.205 nan 8.360 nan 0.000 0.467 76 L N 0.734 121.927 121.223 -0.050 0.000 2.083 76 L HA -0.154 4.185 4.340 -0.000 0.000 0.209 76 L C 2.595 179.458 176.870 -0.011 0.000 1.083 76 L CA 0.964 55.800 54.840 -0.007 0.000 0.752 76 L CB -0.431 41.675 42.059 0.078 0.000 0.899 76 L HN 0.135 nan 8.230 nan 0.000 0.433 77 A N -0.305 122.487 122.820 -0.048 0.000 1.930 77 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 77 A C 2.265 179.880 177.584 0.051 0.000 1.175 77 A CA 1.436 53.447 52.037 -0.044 0.000 0.627 77 A CB -0.429 18.531 19.000 -0.067 0.000 0.815 77 A HN 0.344 nan 8.150 nan 0.000 0.443 78 M N -0.690 118.948 119.600 0.063 0.000 2.279 78 M HA -0.018 4.462 4.480 -0.000 0.000 0.264 78 M C 1.257 177.577 176.300 0.034 0.000 1.062 78 M CA 1.052 56.391 55.300 0.064 0.000 1.099 78 M CB -0.262 32.373 32.600 0.058 0.000 1.394 78 M HN 0.310 nan 8.290 nan 0.000 0.426 79 L N -1.020 120.211 121.223 0.014 0.000 2.592 79 L HA 0.222 4.561 4.340 -0.000 0.000 0.227 79 L C 1.279 178.141 176.870 -0.012 0.000 1.127 79 L CA 0.225 55.066 54.840 0.000 0.000 0.884 79 L CB -0.027 42.028 42.059 -0.006 0.000 1.065 79 L HN 0.573 nan 8.230 nan 0.000 0.457 80 G N -0.388 108.403 108.800 -0.014 0.000 2.211 80 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.201 80 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.201 80 G C 0.343 175.188 174.900 -0.091 0.000 0.997 80 G CA -0.189 44.891 45.100 -0.033 0.000 0.652 80 G HN 0.385 nan 8.290 nan 0.000 0.500 81 A N 0.489 123.221 122.820 -0.146 0.000 2.388 81 A HA 0.662 4.981 4.320 -0.000 0.000 0.257 81 A C 0.847 178.163 177.584 -0.447 0.000 1.095 81 A CA 0.920 52.752 52.037 -0.342 0.000 0.791 81 A CB 0.286 19.042 19.000 -0.406 0.000 1.029 81 A HN 1.280 nan 8.150 nan 0.000 0.489 82 N N -0.458 117.916 118.700 -0.544 0.000 2.036 82 N HA 0.157 4.896 4.740 -0.000 0.000 0.228 82 N C -1.088 174.233 175.510 -0.314 0.000 1.368 82 N CA 0.092 52.949 53.050 -0.322 0.000 0.846 82 N CB 0.581 39.054 38.487 -0.023 0.000 1.145 82 N HN 0.252 nan 8.380 nan 0.000 0.502 83 V N 1.559 121.119 119.914 -0.590 0.000 2.443 83 V HA 0.556 4.676 4.120 -0.000 0.000 0.293 83 V C -1.490 174.274 176.094 -0.549 0.000 1.021 83 V CA -0.571 61.528 62.300 -0.336 0.000 0.848 83 V CB 0.857 32.574 31.823 -0.177 0.000 0.998 83 V HN 0.062 nan 8.190 nan 0.000 0.424 84 F N 4.826 124.778 119.950 0.003 0.000 2.520 84 F HA 0.694 5.220 4.527 -0.000 0.000 0.322 84 F C -0.033 175.801 175.800 0.056 0.000 1.103 84 F CA -0.737 57.266 58.000 0.004 0.000 0.926 84 F CB 1.986 40.973 39.000 -0.021 0.000 1.154 84 F HN 0.210 nan 8.300 nan 0.000 0.453 85 I N 3.117 123.827 120.570 0.233 0.000 2.468 85 I HA 0.347 4.517 4.170 -0.000 0.000 0.284 85 I C -0.410 175.828 176.117 0.203 0.000 1.038 85 I CA -0.678 60.733 61.300 0.185 0.000 1.083 85 I CB 1.924 39.982 38.000 0.096 0.000 1.223 85 I HN 0.588 nan 8.210 nan 0.000 0.443 86 R N 5.296 125.925 120.500 0.215 0.000 2.390 86 R HA 0.251 4.591 4.340 -0.000 0.000 0.291 86 R C -1.658 174.814 176.300 0.287 0.000 1.070 86 R CA -0.151 56.085 56.100 0.225 0.000 1.014 86 R CB 0.850 31.236 30.300 0.144 0.000 1.007 86 R HN 0.496 nan 8.270 nan 0.000 0.466 87 Y N 3.909 124.280 120.300 0.119 0.000 2.426 87 Y HA 0.512 5.062 4.550 -0.000 0.000 0.325 87 Y C -0.523 175.436 175.900 0.098 0.000 0.989 87 Y CA -0.646 57.519 58.100 0.109 0.000 1.284 87 Y CB 1.228 39.746 38.460 0.097 0.000 1.104 87 Y HN 0.801 nan 8.280 nan 0.000 0.481 88 G N 1.964 110.745 108.800 -0.031 0.000 3.222 88 G HA2 0.585 4.545 3.960 -0.000 0.000 0.263 88 G HA3 0.585 4.545 3.960 -0.000 0.000 0.263 88 G C -0.928 173.885 174.900 -0.145 0.000 1.312 88 G CA -0.596 44.441 45.100 -0.104 0.000 0.934 88 G HN 0.550 nan 8.290 nan 0.000 0.577 89 T N -3.059 111.445 114.554 -0.083 0.000 2.932 89 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 89 T C -0.410 174.280 174.700 -0.017 0.000 1.039 89 T CA -0.513 61.550 62.100 -0.062 0.000 1.024 89 T CB 2.024 70.855 68.868 -0.061 0.000 1.090 89 T HN 0.929 nan 8.240 nan 0.000 0.496 90 T N -0.643 113.907 114.554 -0.007 0.000 2.802 90 T HA 0.652 5.002 4.350 -0.000 0.000 0.311 90 T C -0.735 173.969 174.700 0.007 0.000 1.405 90 T CA -0.394 61.711 62.100 0.009 0.000 1.016 90 T CB 1.330 70.206 68.868 0.013 0.000 1.352 90 T HN 1.186 nan 8.240 nan 0.000 0.498 91 G N 1.529 110.338 108.800 0.015 0.000 2.384 91 G HA2 0.641 4.600 3.960 -0.000 0.000 0.316 91 G HA3 0.641 4.600 3.960 -0.000 0.000 0.316 91 G C 0.154 175.055 174.900 0.002 0.000 1.160 91 G CA -0.116 44.988 45.100 0.007 0.000 0.936 91 G HN 1.010 nan 8.290 nan 0.000 0.455 92 A N 2.320 125.119 122.820 -0.034 0.000 2.483 92 A HA 0.421 4.741 4.320 -0.000 0.000 0.238 92 A C 1.005 178.552 177.584 -0.061 0.000 1.070 92 A CA -0.154 51.836 52.037 -0.078 0.000 0.770 92 A CB 0.393 19.306 19.000 -0.146 0.000 1.008 92 A HN 0.749 nan 8.150 nan 0.000 0.497 93 L N 1.909 123.085 121.223 -0.079 0.000 2.693 93 L HA 0.159 4.499 4.340 -0.000 0.000 0.235 93 L C -0.239 176.568 176.870 -0.106 0.000 1.127 93 L CA 0.051 54.862 54.840 -0.048 0.000 0.914 93 L CB 0.178 42.232 42.059 -0.007 0.000 1.193 93 L HN 0.632 nan 8.230 nan 0.000 0.502 94 V N -4.153 115.623 119.914 -0.229 0.000 2.680 94 V HA 0.426 4.545 4.120 -0.000 0.000 0.309 94 V C -1.827 174.042 176.094 -0.376 0.000 1.052 94 V CA -1.633 60.469 62.300 -0.331 0.000 0.908 94 V CB 1.460 32.916 31.823 -0.612 0.000 1.001 94 V HN -0.170 nan 8.190 nan 0.000 0.431 95 P HA -0.148 nan 4.420 nan 0.000 0.220 95 P C 1.175 178.409 177.300 -0.110 0.000 1.148 95 P CA 1.479 64.508 63.100 -0.119 0.000 0.803 95 P CB -0.068 31.623 31.700 -0.015 0.000 0.782 96 Y N -1.061 119.193 120.300 -0.077 0.000 2.578 96 Y HA 0.352 4.902 4.550 -0.000 0.000 0.297 96 Y C 0.831 176.639 175.900 -0.153 0.000 1.176 96 Y CA -0.905 57.148 58.100 -0.079 0.000 1.315 96 Y CB -1.177 37.251 38.460 -0.053 0.000 1.031 96 Y HN -0.204 nan 8.280 nan 0.000 0.524 97 I N 2.700 123.014 120.570 -0.426 0.000 2.339 97 I HA 0.191 4.361 4.170 -0.000 0.000 0.290 97 I C -0.593 175.431 176.117 -0.156 0.000 0.994 97 I CA -0.646 60.420 61.300 -0.390 0.000 1.191 97 I CB 0.810 38.448 38.000 -0.602 0.000 1.343 97 I HN 0.165 nan 8.210 nan 0.000 0.458 98 N N 6.575 125.255 118.700 -0.033 0.000 2.495 98 N HA 0.461 5.201 4.740 -0.000 0.000 0.280 98 N C -0.348 175.150 175.510 -0.020 0.000 1.168 98 N CA -0.639 52.406 53.050 -0.008 0.000 0.978 98 N CB 1.598 40.106 38.487 0.036 0.000 1.191 98 N HN 0.386 nan 8.380 nan 0.000 0.497 99 L N 0.408 121.616 121.223 -0.026 0.000 2.506 99 L HA 0.074 4.414 4.340 -0.000 0.000 0.281 99 L C 1.710 178.548 176.870 -0.053 0.000 1.228 99 L CA 0.497 55.314 54.840 -0.039 0.000 0.850 99 L CB -0.080 41.963 42.059 -0.027 0.000 1.110 99 L HN 0.899 nan 8.230 nan 0.000 0.496 100 G N 1.071 109.813 108.800 -0.097 0.000 2.253 100 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.251 100 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.251 100 G C 0.307 175.006 174.900 -0.336 0.000 0.998 100 G CA 0.059 45.060 45.100 -0.164 0.000 0.621 100 G HN 0.648 nan 8.290 nan 0.000 0.524 101 E N -0.593 119.485 120.200 -0.203 0.000 2.376 101 E HA 0.551 4.901 4.350 -0.000 0.000 0.254 101 E C -0.374 176.069 176.600 -0.262 0.000 1.213 101 E CA -0.377 55.927 56.400 -0.161 0.000 0.945 101 E CB 0.449 30.239 29.700 0.150 0.000 1.057 101 E HN 0.413 nan 8.360 nan 0.000 0.479 102 Y N -0.360 120.102 120.300 0.270 0.000 2.528 102 Y HA 0.519 5.068 4.550 -0.000 0.000 0.335 102 Y C 0.034 176.072 175.900 0.230 0.000 1.093 102 Y CA -0.832 57.403 58.100 0.225 0.000 1.134 102 Y CB 1.159 39.745 38.460 0.210 0.000 1.253 102 Y HN 0.221 nan 8.280 nan 0.000 0.478 103 I N 3.216 123.966 120.570 0.300 0.000 2.468 103 I HA 0.335 4.505 4.170 -0.000 0.000 0.285 103 I C -1.094 175.096 176.117 0.122 0.000 1.039 103 I CA -0.459 60.979 61.300 0.230 0.000 1.074 103 I CB 1.471 39.573 38.000 0.170 0.000 1.228 103 I HN 0.452 nan 8.210 nan 0.000 0.436 104 I N 6.928 127.548 120.570 0.083 0.000 2.297 104 I HA 0.215 4.385 4.170 -0.000 0.000 0.291 104 I C 0.014 176.177 176.117 0.077 0.000 1.033 104 I CA -0.705 60.585 61.300 -0.017 0.000 1.253 104 I CB 1.278 39.181 38.000 -0.162 0.000 1.396 104 I HN 0.195 nan 8.210 nan 0.000 0.476 105 V N 5.774 125.759 119.914 0.120 0.000 2.572 105 V HA 0.040 4.160 4.120 -0.000 0.000 0.291 105 V C 1.302 177.481 176.094 0.141 0.000 1.039 105 V CA 0.172 62.584 62.300 0.187 0.000 1.055 105 V CB 1.025 33.033 31.823 0.309 0.000 0.969 105 V HN 0.918 nan 8.190 nan 0.000 0.482 106 T N 0.175 114.805 114.554 0.127 0.000 3.001 106 T HA 0.503 4.853 4.350 -0.000 0.000 0.251 106 T C 0.596 175.333 174.700 0.062 0.000 1.040 106 T CA 0.383 62.519 62.100 0.060 0.000 0.985 106 T CB 0.556 69.471 68.868 0.079 0.000 1.011 106 T HN 1.151 nan 8.240 nan 0.000 0.509 107 G N -0.044 108.865 108.800 0.181 0.000 2.489 107 G HA2 0.593 4.553 3.960 -0.000 0.000 0.291 107 G HA3 0.593 4.553 3.960 -0.000 0.000 0.291 107 G C -2.041 173.060 174.900 0.335 0.000 1.487 107 G CA -0.400 44.842 45.100 0.236 0.000 0.795 107 G HN 0.585 nan 8.290 nan 0.000 0.513 108 A N 0.306 123.343 122.820 0.362 0.000 2.359 108 A HA 0.865 5.185 4.320 -0.000 0.000 0.303 108 A C 0.062 177.810 177.584 0.273 0.000 1.066 108 A CA -0.388 51.809 52.037 0.267 0.000 0.730 108 A CB 1.580 20.689 19.000 0.182 0.000 1.211 108 A HN 1.197 nan 8.150 nan 0.000 0.439 109 S N 0.911 116.744 115.700 0.221 0.000 2.616 109 S HA 0.779 5.249 4.470 -0.000 0.000 0.277 109 S C -0.773 173.991 174.600 0.272 0.000 1.234 109 S CA -0.149 58.179 58.200 0.213 0.000 1.028 109 S CB 0.602 63.950 63.200 0.247 0.000 0.988 109 S HN 0.938 nan 8.310 nan 0.000 0.522 110 Y N -0.923 119.432 120.300 0.091 0.000 2.624 110 Y HA 0.555 5.105 4.550 -0.000 0.000 0.334 110 Y C -1.102 174.875 175.900 0.128 0.000 1.155 110 Y CA -1.373 56.755 58.100 0.046 0.000 1.046 110 Y CB 0.569 38.884 38.460 -0.242 0.000 1.316 110 Y HN 0.380 nan 8.280 nan 0.000 0.457 111 N N 2.001 120.897 118.700 0.327 0.000 2.498 111 N HA 0.148 4.888 4.740 -0.000 0.000 0.287 111 N C -0.691 174.957 175.510 0.231 0.000 1.097 111 N CA -0.512 52.685 53.050 0.246 0.000 0.973 111 N CB 1.110 39.797 38.487 0.333 0.000 1.153 111 N HN 0.607 nan 8.380 nan 0.000 0.472 112 Q N 0.615 120.493 119.800 0.131 0.000 2.304 112 Q HA 0.251 4.591 4.340 -0.000 0.000 0.301 112 Q C 0.336 176.499 176.000 0.273 0.000 1.063 112 Q CA 0.553 56.471 55.803 0.193 0.000 0.947 112 Q CB 0.497 29.301 28.738 0.110 0.000 1.201 112 Q HN 0.793 nan 8.270 nan 0.000 0.389 113 G N 0.038 109.079 108.800 0.402 0.000 2.660 113 G HA2 0.446 4.406 3.960 -0.000 0.000 0.290 113 G HA3 0.446 4.406 3.960 -0.000 0.000 0.290 113 G C 0.617 175.723 174.900 0.342 0.000 1.432 113 G CA -0.191 45.119 45.100 0.350 0.000 0.807 113 G HN 0.515 nan 8.290 nan 0.000 0.485 114 G N -0.152 108.784 108.800 0.226 0.000 2.574 114 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.220 114 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.220 114 G C 1.786 176.788 174.900 0.171 0.000 1.173 114 G CA 1.464 46.687 45.100 0.205 0.000 0.772 114 G HN 0.812 nan 8.290 nan 0.000 0.585 115 L N -0.842 120.412 121.223 0.052 0.000 2.012 115 L HA -0.062 4.278 4.340 -0.000 0.000 0.210 115 L C 2.788 179.613 176.870 -0.076 0.000 1.073 115 L CA 1.764 56.548 54.840 -0.094 0.000 0.748 115 L CB -0.262 41.622 42.059 -0.291 0.000 0.891 115 L HN 0.268 nan 8.230 nan 0.000 0.431 116 F N -1.627 118.413 119.950 0.149 0.000 2.234 116 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 116 F C 2.331 178.258 175.800 0.211 0.000 1.087 116 F CA 1.477 59.565 58.000 0.146 0.000 1.340 116 F CB -0.735 38.338 39.000 0.123 0.000 1.031 116 F HN 0.152 nan 8.300 nan 0.000 0.500 117 Y N 1.176 121.623 120.300 0.245 0.000 2.200 117 Y HA -0.199 4.350 4.550 -0.000 0.000 0.290 117 Y C 2.351 178.304 175.900 0.089 0.000 1.137 117 Y CA 1.527 59.722 58.100 0.159 0.000 1.163 117 Y CB -0.749 37.786 38.460 0.126 0.000 0.988 117 Y HN 0.079 nan 8.280 nan 0.000 0.518 118 Q N -1.536 118.242 119.800 -0.038 0.000 2.124 118 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 118 Q C 1.840 177.706 176.000 -0.223 0.000 0.977 118 Q CA 1.850 57.517 55.803 -0.225 0.000 0.850 118 Q CB -0.254 28.363 28.738 -0.202 0.000 0.901 118 Q HN 0.555 nan 8.270 nan 0.000 0.429 119 Y N -0.307 119.928 120.300 -0.108 0.000 2.314 119 Y HA -0.026 4.524 4.550 -0.000 0.000 0.294 119 Y C 1.808 177.667 175.900 -0.068 0.000 1.119 119 Y CA 0.757 58.798 58.100 -0.097 0.000 1.179 119 Y CB 0.264 38.656 38.460 -0.113 0.000 1.025 119 Y HN 0.017 nan 8.280 nan 0.000 0.541 120 L N -1.074 120.237 121.223 0.147 0.000 2.375 120 L HA 0.049 4.389 4.340 -0.000 0.000 0.215 120 L C 0.835 177.725 176.870 0.033 0.000 1.108 120 L CA 0.561 55.466 54.840 0.108 0.000 0.830 120 L CB -0.109 42.058 42.059 0.179 0.000 0.959 120 L HN 0.127 nan 8.230 nan 0.000 0.457 121 R N -0.091 120.360 120.500 -0.082 0.000 3.840 121 R HA -0.170 4.170 4.340 -0.000 0.000 0.464 121 R C -0.500 175.773 176.300 -0.045 0.000 0.986 121 R CA 1.114 57.097 56.100 -0.195 0.000 1.305 121 R CB -1.969 28.272 30.300 -0.099 0.000 1.950 121 R HN 0.646 nan 8.270 nan 0.000 0.526 122 D N -1.247 119.247 120.400 0.157 0.000 2.738 122 D HA -0.000 4.639 4.640 -0.000 0.000 0.308 122 D C -0.179 176.325 176.300 0.339 0.000 1.311 122 D CA -0.435 53.754 54.000 0.314 0.000 0.799 122 D CB -0.504 40.401 40.800 0.176 0.000 1.332 122 D HN -0.073 nan 8.370 nan 0.000 0.441 123 N N -0.258 118.586 118.700 0.241 0.000 2.370 123 N HA 0.192 4.932 4.740 -0.000 0.000 0.198 123 N C 0.298 175.891 175.510 0.139 0.000 1.156 123 N CA 0.118 53.276 53.050 0.181 0.000 0.839 123 N CB -0.448 38.097 38.487 0.096 0.000 0.989 123 N HN 0.636 nan 8.380 nan 0.000 0.468 124 A N 0.215 123.117 122.820 0.138 0.000 2.531 124 A HA 0.141 4.461 4.320 -0.000 0.000 0.236 124 A C 0.186 177.839 177.584 0.116 0.000 1.062 124 A CA -0.266 51.834 52.037 0.104 0.000 0.760 124 A CB -0.093 18.965 19.000 0.097 0.000 0.995 124 A HN 0.523 nan 8.150 nan 0.000 0.501 125 C N 4.148 123.488 119.300 0.066 0.000 2.210 125 C HA 0.356 4.816 4.460 -0.000 0.000 0.377 125 C C 0.664 175.713 174.990 0.098 0.000 1.037 125 C CA -0.656 58.391 59.018 0.048 0.000 1.405 125 C CB -1.999 25.711 27.740 -0.049 0.000 1.802 125 C HN 0.577 nan 8.230 nan 0.000 0.495 126 V N 3.542 123.558 119.914 0.171 0.000 2.637 126 V HA 0.261 4.380 4.120 -0.000 0.000 0.296 126 V C 1.015 177.210 176.094 0.167 0.000 1.046 126 V CA -0.116 62.272 62.300 0.145 0.000 1.066 126 V CB 0.786 32.695 31.823 0.143 0.000 0.968 126 V HN 0.878 nan 8.190 nan 0.000 0.483 127 A N 4.142 127.031 122.820 0.116 0.000 2.515 127 A HA 0.238 4.558 4.320 -0.000 0.000 0.263 127 A C 0.759 178.433 177.584 0.151 0.000 1.096 127 A CA 0.379 52.488 52.037 0.119 0.000 0.769 127 A CB 0.012 19.054 19.000 0.071 0.000 1.040 127 A HN 0.838 nan 8.150 nan 0.000 0.505 128 S N 2.894 118.727 115.700 0.220 0.000 2.921 128 S HA 0.485 4.955 4.470 -0.000 0.000 0.244 128 S C 0.282 175.057 174.600 0.292 0.000 1.291 128 S CA 0.044 58.412 58.200 0.281 0.000 1.010 128 S CB -0.730 62.668 63.200 0.331 0.000 1.255 128 S HN 1.055 nan 8.310 nan 0.000 0.492 129 T N 2.251 116.856 114.554 0.086 0.000 2.916 129 T HA 0.726 5.076 4.350 -0.000 0.000 0.292 129 T C -3.081 171.254 174.700 -0.607 0.000 1.055 129 T CA -2.052 59.923 62.100 -0.208 0.000 1.009 129 T CB 1.880 70.701 68.868 -0.078 0.000 1.118 129 T HN 0.294 nan 8.240 nan 0.000 0.497 130 P HA 0.310 nan 4.420 nan 0.000 0.279 130 P C -0.811 176.329 177.300 -0.266 0.000 1.276 130 P CA -0.325 62.268 63.100 -0.845 0.000 0.801 130 P CB 0.520 31.704 31.700 -0.860 0.000 1.127 131 D N -0.666 119.666 120.400 -0.114 0.000 2.383 131 D HA 0.004 4.644 4.640 -0.000 0.000 0.252 131 D C 0.975 177.291 176.300 0.026 0.000 1.166 131 D CA -0.142 53.861 54.000 0.005 0.000 0.879 131 D CB -0.069 40.756 40.800 0.042 0.000 1.164 131 D HN 0.220 nan 8.370 nan 0.000 0.462 132 F N 3.224 123.138 119.950 -0.059 0.000 2.069 132 F HA -0.147 4.380 4.527 -0.000 0.000 0.298 132 F C 1.848 177.631 175.800 -0.029 0.000 1.113 132 F CA 1.544 59.517 58.000 -0.046 0.000 1.214 132 F CB 0.106 39.087 39.000 -0.032 0.000 0.978 132 F HN 0.536 nan 8.300 nan 0.000 0.474 133 E N 0.112 120.361 120.200 0.081 0.000 2.031 133 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 133 E C 2.072 178.616 176.600 -0.093 0.000 0.994 133 E CA 1.479 57.867 56.400 -0.020 0.000 0.800 133 E CB -0.555 29.185 29.700 0.066 0.000 0.752 133 E HN 0.340 nan 8.360 nan 0.000 0.447 134 L N 1.158 122.354 121.223 -0.044 0.000 2.043 134 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 134 L C 2.249 179.068 176.870 -0.086 0.000 1.075 134 L CA 1.978 56.792 54.840 -0.043 0.000 0.752 134 L CB -0.775 41.283 42.059 -0.002 0.000 0.891 134 L HN 0.093 nan 8.230 nan 0.000 0.432 135 T N -0.350 114.125 114.554 -0.131 0.000 2.788 135 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 135 T C 1.738 176.309 174.700 -0.214 0.000 1.044 135 T CA 1.412 63.414 62.100 -0.163 0.000 1.139 135 T CB -0.311 68.447 68.868 -0.182 0.000 0.867 135 T HN 0.367 nan 8.240 nan 0.000 0.454 136 N N 1.030 119.550 118.700 -0.299 0.000 2.188 136 N HA -0.011 4.729 4.740 -0.000 0.000 0.184 136 N C 1.845 177.258 175.510 -0.162 0.000 1.018 136 N CA 0.891 53.776 53.050 -0.275 0.000 0.858 136 N CB -0.096 38.175 38.487 -0.360 0.000 0.989 136 N HN 0.441 nan 8.380 nan 0.000 0.426 137 K N 0.704 121.029 120.400 -0.125 0.000 2.097 137 K HA -0.008 4.312 4.320 -0.000 0.000 0.206 137 K C 2.100 178.662 176.600 -0.064 0.000 1.049 137 K CA 0.578 56.819 56.287 -0.075 0.000 0.933 137 K CB -0.084 32.384 32.500 -0.052 0.000 0.717 137 K HN 0.128 nan 8.250 nan 0.000 0.442 138 L N 0.529 121.707 121.223 -0.075 0.000 2.017 138 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 138 L C 2.312 179.131 176.870 -0.086 0.000 1.073 138 L CA 1.005 55.821 54.840 -0.040 0.000 0.745 138 L CB -0.411 41.588 42.059 -0.099 0.000 0.894 138 L HN 0.011 nan 8.230 nan 0.000 0.432 139 V N -0.446 119.342 119.914 -0.210 0.000 2.287 139 V HA -0.326 3.794 4.120 -0.000 0.000 0.248 139 V C 2.544 178.531 176.094 -0.178 0.000 1.053 139 V CA 2.439 64.540 62.300 -0.331 0.000 1.027 139 V CB -0.830 30.861 31.823 -0.220 0.000 0.646 139 V HN 0.513 nan 8.190 nan 0.000 0.447 140 T N -0.414 114.088 114.554 -0.087 0.000 2.684 140 T HA -0.200 4.150 4.350 -0.000 0.000 0.267 140 T C 2.135 176.819 174.700 -0.026 0.000 1.036 140 T CA 1.895 63.972 62.100 -0.037 0.000 1.148 140 T CB -0.336 68.511 68.868 -0.034 0.000 0.863 140 T HN 0.484 nan 8.240 nan 0.000 0.436 141 S N 0.884 116.569 115.700 -0.025 0.000 2.370 141 S HA -0.045 4.425 4.470 -0.000 0.000 0.226 141 S C 1.648 176.179 174.600 -0.115 0.000 1.033 141 S CA 1.095 59.259 58.200 -0.060 0.000 1.011 141 S CB -0.478 62.684 63.200 -0.063 0.000 0.852 141 S HN 0.408 nan 8.310 nan 0.000 0.457 142 F N 1.646 121.457 119.950 -0.230 0.000 2.407 142 F HA 0.051 4.578 4.527 -0.000 0.000 0.299 142 F C 2.562 178.322 175.800 -0.067 0.000 1.097 142 F CA 0.430 58.294 58.000 -0.226 0.000 1.422 142 F CB -0.402 38.356 39.000 -0.404 0.000 1.067 142 F HN 0.097 nan 8.300 nan 0.000 0.539 143 S N -0.321 115.445 115.700 0.109 0.000 2.377 143 S HA -0.105 4.364 4.470 -0.000 0.000 0.223 143 S C 1.912 176.555 174.600 0.072 0.000 1.030 143 S CA 0.729 59.029 58.200 0.167 0.000 0.970 143 S CB -0.130 63.161 63.200 0.153 0.000 0.830 143 S HN 0.286 nan 8.310 nan 0.000 0.473 144 K N 0.902 121.311 120.400 0.016 0.000 2.280 144 K HA 0.021 4.341 4.320 -0.000 0.000 0.202 144 K C 1.641 178.227 176.600 -0.024 0.000 1.047 144 K CA 0.828 57.111 56.287 -0.008 0.000 0.942 144 K CB -0.048 32.436 32.500 -0.027 0.000 0.739 144 K HN 0.166 nan 8.250 nan 0.000 0.457 145 R N 0.639 121.108 120.500 -0.052 0.000 2.359 145 R HA 0.111 4.451 4.340 -0.000 0.000 0.231 145 R C -0.296 175.997 176.300 -0.011 0.000 0.913 145 R CA -0.116 55.942 56.100 -0.070 0.000 1.075 145 R CB 0.197 30.389 30.300 -0.180 0.000 1.087 145 R HN 0.171 nan 8.270 nan 0.000 0.515 146 N N 1.198 119.921 118.700 0.038 0.000 2.727 146 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 146 N C -0.836 174.746 175.510 0.121 0.000 1.048 146 N CA 0.972 54.068 53.050 0.077 0.000 0.714 146 N CB -1.122 37.395 38.487 0.050 0.000 0.959 146 N HN 0.288 nan 8.380 nan 0.000 0.544 147 L N -0.191 121.142 121.223 0.183 0.000 2.343 147 L HA 0.336 4.676 4.340 -0.000 0.000 0.275 147 L C 0.930 178.033 176.870 0.388 0.000 1.056 147 L CA -0.848 54.169 54.840 0.296 0.000 0.804 147 L CB 0.993 43.203 42.059 0.252 0.000 1.203 147 L HN -0.112 nan 8.230 nan 0.000 0.440 148 K N 2.842 123.466 120.400 0.374 0.000 2.310 148 K HA 0.278 4.598 4.320 -0.000 0.000 0.290 148 K C -1.146 175.642 176.600 0.315 0.000 1.077 148 K CA -0.004 56.402 56.287 0.198 0.000 0.922 148 K CB 0.040 32.626 32.500 0.143 0.000 1.057 148 K HN 0.371 nan 8.250 nan 0.000 0.479 149 Y N 1.638 121.955 120.300 0.029 0.000 2.605 149 Y HA 0.668 5.217 4.550 -0.000 0.000 0.343 149 Y C -1.519 174.233 175.900 -0.247 0.000 1.036 149 Y CA -1.441 56.688 58.100 0.047 0.000 1.065 149 Y CB 1.073 39.559 38.460 0.042 0.000 1.288 149 Y HN 0.344 nan 8.280 nan 0.000 0.481 150 Y N 1.115 121.570 120.300 0.259 0.000 2.457 150 Y HA 0.557 5.106 4.550 -0.000 0.000 0.343 150 Y C -0.535 175.508 175.900 0.238 0.000 0.994 150 Y CA -1.473 56.733 58.100 0.178 0.000 1.031 150 Y CB 2.363 40.922 38.460 0.164 0.000 1.246 150 Y HN 0.703 nan 8.280 nan 0.000 0.449 151 V N 0.608 120.725 119.914 0.338 0.000 2.427 151 V HA 1.085 5.205 4.120 -0.000 0.000 0.286 151 V C -0.039 176.178 176.094 0.206 0.000 1.034 151 V CA -0.053 62.391 62.300 0.239 0.000 0.893 151 V CB 0.838 32.774 31.823 0.188 0.000 0.982 151 V HN 1.006 nan 8.190 nan 0.000 0.452 152 G N 3.269 112.172 108.800 0.171 0.000 2.441 152 G HA2 0.325 4.285 3.960 -0.000 0.000 0.294 152 G HA3 0.325 4.285 3.960 -0.000 0.000 0.294 152 G C -1.576 173.410 174.900 0.143 0.000 1.393 152 G CA -1.116 44.076 45.100 0.153 0.000 0.796 152 G HN 0.824 nan 8.290 nan 0.000 0.494 153 N N -1.246 117.536 118.700 0.136 0.000 2.483 153 N HA 0.603 5.343 4.740 -0.000 0.000 0.269 153 N C -0.056 175.535 175.510 0.135 0.000 1.209 153 N CA -0.382 52.757 53.050 0.148 0.000 0.969 153 N CB 2.172 40.745 38.487 0.143 0.000 1.173 153 N HN 0.683 nan 8.380 nan 0.000 0.475 154 V N -1.178 118.819 119.914 0.137 0.000 3.040 154 V HA 0.614 4.734 4.120 -0.000 0.000 0.312 154 V C -1.123 175.025 176.094 0.090 0.000 1.115 154 V CA -1.007 61.351 62.300 0.097 0.000 0.998 154 V CB 1.605 33.464 31.823 0.060 0.000 1.042 154 V HN 0.537 nan 8.190 nan 0.000 0.433 155 F N 2.290 122.143 119.950 -0.161 0.000 2.415 155 F HA 0.738 5.265 4.527 -0.000 0.000 0.348 155 F C 0.383 176.027 175.800 -0.259 0.000 1.119 155 F CA -0.613 57.164 58.000 -0.372 0.000 1.069 155 F CB 1.478 39.963 39.000 -0.859 0.000 1.124 155 F HN 0.591 nan 8.300 nan 0.000 0.472 156 S N 4.817 120.057 115.700 -0.767 0.000 2.473 156 S HA 0.211 4.681 4.470 -0.000 0.000 0.312 156 S C 0.043 173.999 174.600 -1.073 0.000 1.087 156 S CA -0.418 57.376 58.200 -0.677 0.000 1.077 156 S CB 0.268 63.297 63.200 -0.284 0.000 1.065 156 S HN 0.728 nan 8.310 nan 0.000 0.510 157 S N 1.687 116.721 115.700 -1.109 0.000 2.617 157 S HA 0.220 4.690 4.470 -0.000 0.000 0.269 157 S C 0.402 174.854 174.600 -0.246 0.000 1.292 157 S CA -0.503 57.256 58.200 -0.735 0.000 1.010 157 S CB 0.546 63.531 63.200 -0.357 0.000 0.944 157 S HN 0.622 nan 8.310 nan 0.000 0.536 158 D N 1.340 121.702 120.400 -0.062 0.000 2.449 158 D HA 0.243 4.883 4.640 -0.000 0.000 0.210 158 D C -0.100 176.229 176.300 0.047 0.000 1.094 158 D CA 0.252 54.259 54.000 0.012 0.000 0.846 158 D CB 0.613 41.457 40.800 0.073 0.000 1.003 158 D HN 0.501 nan 8.370 nan 0.000 0.504 159 A N 0.701 123.553 122.820 0.054 0.000 2.536 159 A HA 0.284 4.604 4.320 -0.000 0.000 0.329 159 A C 0.315 177.906 177.584 0.011 0.000 1.321 159 A CA -0.640 51.439 52.037 0.071 0.000 0.804 159 A CB -0.089 18.965 19.000 0.089 0.000 1.126 159 A HN -0.005 nan 8.150 nan 0.000 0.480 160 F N 2.006 121.869 119.950 -0.146 0.000 2.091 160 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 160 F C 0.968 176.506 175.800 -0.436 0.000 1.103 160 F CA 2.114 59.920 58.000 -0.324 0.000 1.228 160 F CB -0.065 38.690 39.000 -0.409 0.000 0.984 160 F HN 0.656 nan 8.300 nan 0.000 0.477 161 Y N -0.372 119.986 120.300 0.095 0.000 2.740 161 Y HA 0.412 4.962 4.550 -0.000 0.000 0.356 161 Y C 0.774 176.635 175.900 -0.065 0.000 1.101 161 Y CA 0.033 58.133 58.100 -0.001 0.000 1.477 161 Y CB -0.282 38.238 38.460 0.101 0.000 1.296 161 Y HN 0.153 nan 8.280 nan 0.000 0.507 162 A N -0.237 122.541 122.820 -0.070 0.000 2.543 162 A HA 0.296 4.616 4.320 -0.000 0.000 0.279 162 A C 0.077 177.531 177.584 -0.217 0.000 0.917 162 A CA -0.396 51.608 52.037 -0.055 0.000 1.036 162 A CB 0.017 19.035 19.000 0.028 0.000 1.227 162 A HN 0.354 nan 8.150 nan 0.000 0.503 163 E N 1.873 121.801 120.200 -0.454 0.000 2.674 163 E HA 0.193 4.543 4.350 -0.000 0.000 0.240 163 E C -0.458 175.856 176.600 -0.477 0.000 1.213 163 E CA -0.475 55.365 56.400 -0.933 0.000 1.357 163 E CB 0.269 29.193 29.700 -1.293 0.000 1.467 163 E HN 0.775 nan 8.360 nan 0.000 0.448 164 D N -0.278 120.028 120.400 -0.156 0.000 2.169 164 D HA -0.080 4.560 4.640 -0.000 0.000 0.253 164 D C 0.934 177.296 176.300 0.104 0.000 1.257 164 D CA -0.078 53.919 54.000 -0.005 0.000 0.976 164 D CB 0.666 41.489 40.800 0.037 0.000 1.195 164 D HN 0.046 nan 8.370 nan 0.000 0.534 165 E N -1.128 119.126 120.200 0.090 0.000 2.086 165 E HA -0.158 4.191 4.350 -0.000 0.000 0.190 165 E C 1.824 178.494 176.600 0.117 0.000 0.975 165 E CA 0.467 56.927 56.400 0.101 0.000 0.813 165 E CB -0.105 29.626 29.700 0.052 0.000 0.768 165 E HN 0.636 nan 8.360 nan 0.000 0.457 166 E N 0.409 120.665 120.200 0.093 0.000 2.219 166 E HA -0.243 4.107 4.350 -0.000 0.000 0.198 166 E C 1.755 178.401 176.600 0.077 0.000 0.998 166 E CA 0.747 57.180 56.400 0.054 0.000 0.818 166 E CB -0.138 29.586 29.700 0.039 0.000 0.741 166 E HN 0.161 nan 8.360 nan 0.000 0.477 167 F N 0.652 120.608 119.950 0.009 0.000 2.069 167 F HA -0.257 4.270 4.527 -0.000 0.000 0.298 167 F C 2.069 177.930 175.800 0.102 0.000 1.113 167 F CA 1.721 59.769 58.000 0.081 0.000 1.214 167 F CB -0.522 38.548 39.000 0.117 0.000 0.978 167 F HN -0.110 nan 8.300 nan 0.000 0.474 168 V N 0.917 120.929 119.914 0.163 0.000 2.255 168 V HA -0.367 3.753 4.120 -0.000 0.000 0.247 168 V C 2.504 178.562 176.094 -0.060 0.000 1.051 168 V CA 2.454 64.778 62.300 0.040 0.000 1.018 168 V CB -0.961 30.913 31.823 0.086 0.000 0.641 168 V HN 0.359 nan 8.190 nan 0.000 0.445 169 K N 0.408 120.774 120.400 -0.057 0.000 2.063 169 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 169 K C 2.299 178.794 176.600 -0.175 0.000 1.048 169 K CA 2.127 58.360 56.287 -0.090 0.000 0.928 169 K CB -0.183 32.274 32.500 -0.071 0.000 0.713 169 K HN 0.436 nan 8.250 nan 0.000 0.442 170 K N -0.233 120.002 120.400 -0.275 0.000 1.991 170 K HA -0.181 4.139 4.320 -0.000 0.000 0.212 170 K C 1.849 178.084 176.600 -0.609 0.000 1.049 170 K CA 2.114 58.106 56.287 -0.490 0.000 0.932 170 K CB -0.295 31.800 32.500 -0.674 0.000 0.717 170 K HN 0.283 nan 8.250 nan 0.000 0.441 171 W N 0.899 121.942 121.300 -0.428 0.000 2.436 171 W HA -0.089 4.571 4.660 -0.000 0.000 0.284 171 W C 2.587 178.960 176.519 -0.244 0.000 1.225 171 W CA 0.964 58.053 57.345 -0.427 0.000 1.271 171 W CB -0.176 28.887 29.460 -0.662 0.000 1.114 171 W HN 0.248 nan 8.180 nan 0.000 0.559 172 S N -0.389 115.297 115.700 -0.025 0.000 2.402 172 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 172 S C 1.808 176.393 174.600 -0.024 0.000 1.021 172 S CA 1.246 59.441 58.200 -0.009 0.000 0.974 172 S CB -1.033 62.154 63.200 -0.022 0.000 0.800 172 S HN 0.210 nan 8.310 nan 0.000 0.484 173 S N 1.319 116.972 115.700 -0.078 0.000 2.561 173 S HA 0.148 4.618 4.470 -0.000 0.000 0.225 173 S C 1.478 176.031 174.600 -0.080 0.000 0.977 173 S CA -0.210 57.942 58.200 -0.080 0.000 0.926 173 S CB -0.359 62.772 63.200 -0.116 0.000 0.769 173 S HN 0.553 nan 8.310 nan 0.000 0.533 174 R N 0.509 120.962 120.500 -0.078 0.000 2.466 174 R HA 0.330 4.670 4.340 -0.000 0.000 0.279 174 R C 1.218 177.539 176.300 0.034 0.000 0.976 174 R CA 0.348 56.419 56.100 -0.048 0.000 1.081 174 R CB 0.080 30.326 30.300 -0.090 0.000 1.215 174 R HN 0.530 nan 8.270 nan 0.000 0.546 175 G N 1.000 109.823 108.800 0.039 0.000 2.136 175 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.242 175 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.242 175 G C -0.410 174.546 174.900 0.094 0.000 0.989 175 G CA -0.375 44.764 45.100 0.066 0.000 0.682 175 G HN 0.315 nan 8.290 nan 0.000 0.522 176 N N 0.094 118.859 118.700 0.107 0.000 2.430 176 N HA 0.561 5.301 4.740 -0.000 0.000 0.292 176 N C 1.421 176.975 175.510 0.074 0.000 1.051 176 N CA 0.027 53.148 53.050 0.117 0.000 0.917 176 N CB 1.286 39.873 38.487 0.167 0.000 1.164 176 N HN 0.474 nan 8.380 nan 0.000 0.484 177 I N -1.847 118.759 120.570 0.059 0.000 4.018 177 I HA 0.548 4.717 4.170 -0.000 0.000 0.337 177 I C 0.272 176.373 176.117 -0.025 0.000 1.327 177 I CA -0.233 61.065 61.300 -0.003 0.000 1.100 177 I CB 0.386 38.382 38.000 -0.008 0.000 1.025 177 I HN 0.289 nan 8.210 nan 0.000 0.396 178 A N 0.432 123.266 122.820 0.023 0.000 2.586 178 A HA 0.718 5.038 4.320 -0.000 0.000 0.291 178 A C -1.664 175.952 177.584 0.053 0.000 1.062 178 A CA -0.455 51.597 52.037 0.025 0.000 0.666 178 A CB 1.764 20.774 19.000 0.016 0.000 1.281 178 A HN 0.076 nan 8.150 nan 0.000 0.421 179 V N 0.859 120.809 119.914 0.059 0.000 2.656 179 V HA 0.855 4.975 4.120 -0.000 0.000 0.307 179 V C -0.626 175.464 176.094 -0.008 0.000 1.051 179 V CA 0.216 62.548 62.300 0.054 0.000 0.893 179 V CB 1.642 33.597 31.823 0.219 0.000 0.999 179 V HN 1.471 nan 8.190 nan 0.000 0.426 180 E N 5.403 125.550 120.200 -0.089 0.000 2.350 180 E HA 0.557 4.907 4.350 -0.000 0.000 0.243 180 E C -0.429 176.079 176.600 -0.153 0.000 0.959 180 E CA -0.636 55.718 56.400 -0.077 0.000 0.883 180 E CB 1.387 31.053 29.700 -0.056 0.000 1.820 180 E HN 0.414 nan 8.360 nan 0.000 0.441 181 M N -0.827 118.700 119.600 -0.122 0.000 2.268 181 M HA 0.321 4.801 4.480 -0.000 0.000 0.355 181 M C 0.008 176.210 176.300 -0.162 0.000 0.938 181 M CA 0.217 55.429 55.300 -0.147 0.000 1.025 181 M CB 0.784 33.342 32.600 -0.071 0.000 1.773 181 M HN 0.457 nan 8.290 nan 0.000 0.613 182 E N -0.687 119.399 120.200 -0.190 0.000 2.541 182 E HA 0.142 4.492 4.350 -0.000 0.000 0.219 182 E C 1.454 177.854 176.600 -0.333 0.000 0.922 182 E CA 0.157 56.400 56.400 -0.261 0.000 1.095 182 E CB 0.154 29.640 29.700 -0.357 0.000 1.112 182 E HN 0.310 nan 8.360 nan 0.000 0.516 183 C N 1.058 120.139 119.300 -0.365 0.000 2.413 183 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 183 C C 2.765 177.363 174.990 -0.653 0.000 1.248 183 C CA 1.294 59.923 59.018 -0.648 0.000 1.742 183 C CB -0.842 26.539 27.740 -0.599 0.000 2.017 183 C HN 0.586 nan 8.230 nan 0.000 0.481 184 A N 0.223 122.871 122.820 -0.286 0.000 1.883 184 A HA -0.206 4.113 4.320 -0.000 0.000 0.217 184 A C 2.195 179.749 177.584 -0.049 0.000 1.186 184 A CA 2.648 54.630 52.037 -0.093 0.000 0.624 184 A CB -1.176 17.820 19.000 -0.005 0.000 0.822 184 A HN 0.573 nan 8.150 nan 0.000 0.444 185 T N 0.068 114.551 114.554 -0.118 0.000 2.708 185 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 185 T C 1.865 176.439 174.700 -0.210 0.000 1.037 185 T CA 1.542 63.502 62.100 -0.234 0.000 1.146 185 T CB -0.441 68.245 68.868 -0.303 0.000 0.865 185 T HN 0.355 nan 8.240 nan 0.000 0.435 186 L N 0.582 121.654 121.223 -0.251 0.000 1.989 186 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 186 L C 2.100 179.011 176.870 0.069 0.000 1.071 186 L CA 1.777 56.516 54.840 -0.168 0.000 0.749 186 L CB -0.836 41.059 42.059 -0.274 0.000 0.890 186 L HN 0.330 nan 8.230 nan 0.000 0.431 187 F N -0.979 118.967 119.950 -0.006 0.000 2.102 187 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 187 F C 2.343 178.139 175.800 -0.007 0.000 1.105 187 F CA 1.155 59.168 58.000 0.022 0.000 1.239 187 F CB -0.825 38.200 39.000 0.041 0.000 0.991 187 F HN 0.077 nan 8.300 nan 0.000 0.474 188 T N 0.754 115.407 114.554 0.165 0.000 2.777 188 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 188 T C 1.817 176.459 174.700 -0.096 0.000 1.040 188 T CA 0.987 63.120 62.100 0.055 0.000 1.141 188 T CB -0.467 68.456 68.868 0.092 0.000 0.868 188 T HN 0.046 nan 8.240 nan 0.000 0.444 189 L N 1.136 122.243 121.223 -0.193 0.000 2.093 189 L HA 0.025 4.365 4.340 -0.000 0.000 0.208 189 L C 2.463 179.082 176.870 -0.417 0.000 1.085 189 L CA 1.539 56.141 54.840 -0.397 0.000 0.755 189 L CB -0.853 40.965 42.059 -0.401 0.000 0.904 189 L HN 0.098 nan 8.230 nan 0.000 0.435 190 S N -0.714 114.922 115.700 -0.107 0.000 2.383 190 S HA -0.125 4.345 4.470 -0.000 0.000 0.227 190 S C 1.919 176.434 174.600 -0.141 0.000 1.026 190 S CA 0.861 59.058 58.200 -0.004 0.000 0.981 190 S CB -0.181 63.215 63.200 0.326 0.000 0.818 190 S HN 0.357 nan 8.310 nan 0.000 0.472 191 K N 1.117 121.469 120.400 -0.080 0.000 2.057 191 K HA 0.047 4.367 4.320 -0.000 0.000 0.207 191 K C 2.074 178.585 176.600 -0.149 0.000 1.049 191 K CA 0.831 57.074 56.287 -0.073 0.000 0.931 191 K CB -0.914 31.574 32.500 -0.020 0.000 0.714 191 K HN 0.270 nan 8.250 nan 0.000 0.440 192 V N 1.807 121.592 119.914 -0.215 0.000 2.548 192 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 192 V C 2.002 177.897 176.094 -0.332 0.000 1.055 192 V CA 1.446 63.607 62.300 -0.232 0.000 1.065 192 V CB -0.236 31.445 31.823 -0.237 0.000 0.681 192 V HN 0.209 nan 8.190 nan 0.000 0.462 193 K N -0.326 119.721 120.400 -0.588 0.000 2.356 193 K HA 0.249 4.569 4.320 -0.000 0.000 0.195 193 K C 1.501 177.738 176.600 -0.606 0.000 1.037 193 K CA 0.866 56.676 56.287 -0.795 0.000 1.014 193 K CB 0.552 31.990 32.500 -1.770 0.000 0.815 193 K HN 0.530 nan 8.250 nan 0.000 0.507 194 G N 1.410 109.971 108.800 -0.398 0.000 2.132 194 G HA2 -0.150 3.809 3.960 -0.000 0.000 0.228 194 G HA3 -0.150 3.809 3.960 -0.000 0.000 0.228 194 G C -0.366 174.570 174.900 0.062 0.000 1.000 194 G CA -0.278 44.744 45.100 -0.130 0.000 0.693 194 G HN 0.047 nan 8.290 nan 0.000 0.515 195 W N 0.439 121.792 121.300 0.087 0.000 2.359 195 W HA 0.654 5.314 4.660 -0.000 0.000 0.344 195 W C 0.608 177.202 176.519 0.126 0.000 1.170 195 W CA -1.228 56.203 57.345 0.142 0.000 1.296 195 W CB 0.596 30.229 29.460 0.288 0.000 1.197 195 W HN -0.057 nan 8.180 nan 0.000 0.618 196 K N 1.867 122.479 120.400 0.353 0.000 2.281 196 K HA 0.478 4.798 4.320 -0.000 0.000 0.272 196 K C -0.430 176.324 176.600 0.257 0.000 1.048 196 K CA -0.187 56.232 56.287 0.220 0.000 0.898 196 K CB 1.370 33.943 32.500 0.123 0.000 1.128 196 K HN 0.230 nan 8.250 nan 0.000 0.460 197 S N 0.959 116.813 115.700 0.256 0.000 2.599 197 S HA 0.859 5.329 4.470 -0.000 0.000 0.287 197 S C -1.120 173.612 174.600 0.221 0.000 1.105 197 S CA -0.854 57.529 58.200 0.304 0.000 0.899 197 S CB 2.074 65.532 63.200 0.431 0.000 1.100 197 S HN 0.718 nan 8.310 nan 0.000 0.482 198 A N 0.797 123.786 122.820 0.282 0.000 2.581 198 A HA 0.923 5.243 4.320 -0.000 0.000 0.290 198 A C -1.253 176.533 177.584 0.337 0.000 1.119 198 A CA -0.756 51.427 52.037 0.243 0.000 0.670 198 A CB 1.501 20.555 19.000 0.090 0.000 1.280 198 A HN 0.632 nan 8.150 nan 0.000 0.425 199 T N 0.041 114.774 114.554 0.298 0.000 3.041 199 T HA 0.582 4.932 4.350 -0.000 0.000 0.321 199 T C -1.431 173.365 174.700 0.160 0.000 1.184 199 T CA -0.355 61.892 62.100 0.243 0.000 1.050 199 T CB 1.551 70.562 68.868 0.239 0.000 1.159 199 T HN 1.019 nan 8.240 nan 0.000 0.469 200 V N 3.773 123.792 119.914 0.176 0.000 2.656 200 V HA 0.657 4.777 4.120 -0.000 0.000 0.307 200 V C -0.714 175.545 176.094 0.275 0.000 1.051 200 V CA -0.850 61.536 62.300 0.144 0.000 0.893 200 V CB 1.746 33.620 31.823 0.084 0.000 0.999 200 V HN 0.709 nan 8.190 nan 0.000 0.426 201 L N 3.811 125.160 121.223 0.210 0.000 2.354 201 L HA 0.725 5.065 4.340 -0.000 0.000 0.269 201 L C -0.780 176.199 176.870 0.182 0.000 1.005 201 L CA -1.036 53.895 54.840 0.151 0.000 0.819 201 L CB 2.369 44.480 42.059 0.088 0.000 1.311 201 L HN 0.336 nan 8.230 nan 0.000 0.423 202 V N 2.437 122.383 119.914 0.052 0.000 2.398 202 V HA 0.233 4.353 4.120 -0.000 0.000 0.286 202 V C 0.136 176.204 176.094 -0.043 0.000 1.026 202 V CA -0.738 61.560 62.300 -0.003 0.000 0.868 202 V CB 1.835 33.616 31.823 -0.070 0.000 0.982 202 V HN 0.413 nan 8.190 nan 0.000 0.443 203 V N 5.346 125.225 119.914 -0.059 0.000 2.421 203 V HA 0.064 4.183 4.120 -0.000 0.000 0.271 203 V C 1.398 177.461 176.094 -0.052 0.000 1.031 203 V CA 0.919 63.191 62.300 -0.047 0.000 1.032 203 V CB 0.726 32.518 31.823 -0.052 0.000 1.009 203 V HN 1.130 nan 8.190 nan 0.000 0.477 204 S N 2.324 118.004 115.700 -0.034 0.000 2.483 204 S HA 0.110 4.580 4.470 -0.000 0.000 0.221 204 S C 0.378 174.970 174.600 -0.014 0.000 1.030 204 S CA 0.080 58.264 58.200 -0.025 0.000 0.925 204 S CB 0.172 63.362 63.200 -0.017 0.000 0.795 204 S HN 0.850 nan 8.310 nan 0.000 0.511 205 D N 0.108 120.501 120.400 -0.012 0.000 2.655 205 D HA 0.265 4.904 4.640 -0.000 0.000 0.229 205 D C -1.812 174.475 176.300 -0.022 0.000 1.229 205 D CA -0.607 53.387 54.000 -0.010 0.000 0.807 205 D CB 0.981 41.784 40.800 0.005 0.000 1.514 205 D HN 0.045 nan 8.370 nan 0.000 0.444 206 N N 1.389 120.074 118.700 -0.025 0.000 2.483 206 N HA 0.203 4.943 4.740 -0.000 0.000 0.267 206 N C 0.116 175.614 175.510 -0.021 0.000 0.998 206 N CA -0.428 52.599 53.050 -0.038 0.000 0.918 206 N CB 1.493 39.948 38.487 -0.053 0.000 1.215 206 N HN 0.259 nan 8.380 nan 0.000 0.500 207 L N 2.895 124.113 121.223 -0.008 0.000 2.492 207 L HA 0.205 4.545 4.340 -0.000 0.000 0.223 207 L C 2.202 179.080 176.870 0.013 0.000 1.132 207 L CA 0.791 55.639 54.840 0.015 0.000 0.850 207 L CB -0.425 41.670 42.059 0.061 0.000 0.966 207 L HN 0.644 nan 8.230 nan 0.000 0.454 208 A N -1.087 121.727 122.820 -0.011 0.000 2.021 208 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 208 A C 1.330 178.906 177.584 -0.014 0.000 1.163 208 A CA 0.748 52.776 52.037 -0.016 0.000 0.676 208 A CB -0.011 18.961 19.000 -0.048 0.000 0.818 208 A HN 0.272 nan 8.150 nan 0.000 0.453 219 L N 1.988 123.211 121.223 -0.001 0.000 2.151 219 L HA -0.210 4.130 4.340 -0.000 0.000 0.215 219 L C 1.698 178.577 176.870 0.014 0.000 1.084 219 L CA 2.335 57.171 54.840 -0.006 0.000 0.764 219 L CB -0.143 41.906 42.059 -0.017 0.000 0.891 219 L HN 0.243 nan 8.230 nan 0.000 0.435 220 E N -0.639 119.573 120.200 0.020 0.000 2.001 220 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 220 E C 2.136 178.770 176.600 0.057 0.000 0.994 220 E CA 1.404 57.823 56.400 0.032 0.000 0.815 220 E CB -0.325 29.389 29.700 0.023 0.000 0.770 220 E HN 0.453 nan 8.360 nan 0.000 0.453 221 K N 0.895 121.328 120.400 0.055 0.000 2.074 221 K HA -0.178 4.142 4.320 -0.000 0.000 0.209 221 K C 2.350 179.023 176.600 0.121 0.000 1.048 221 K CA 1.725 58.057 56.287 0.074 0.000 0.926 221 K CB -0.047 32.489 32.500 0.060 0.000 0.713 221 K HN -0.061 nan 8.250 nan 0.000 0.444 222 S N 0.307 116.077 115.700 0.116 0.000 2.348 222 S HA -0.125 4.344 4.470 -0.000 0.000 0.221 222 S C 1.967 176.767 174.600 0.333 0.000 1.033 222 S CA 1.362 59.672 58.200 0.185 0.000 1.010 222 S CB -0.248 62.963 63.200 0.017 0.000 0.891 222 S HN 0.171 nan 8.310 nan 0.000 0.442 223 V N 2.494 122.545 119.914 0.227 0.000 2.252 223 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 223 V C 2.474 178.787 176.094 0.364 0.000 1.056 223 V CA 1.688 64.165 62.300 0.295 0.000 1.022 223 V CB -0.586 31.307 31.823 0.116 0.000 0.641 223 V HN 0.448 nan 8.190 nan 0.000 0.445 224 M N -0.509 119.215 119.600 0.207 0.000 2.080 224 M HA -0.189 4.291 4.480 -0.000 0.000 0.260 224 M C 2.057 178.419 176.300 0.103 0.000 1.068 224 M CA 1.846 57.227 55.300 0.134 0.000 1.109 224 M CB -1.459 31.191 32.600 0.083 0.000 1.342 224 M HN 0.409 nan 8.290 nan 0.000 0.405 225 D N -0.215 120.265 120.400 0.134 0.000 2.144 225 D HA -0.095 4.545 4.640 -0.000 0.000 0.199 225 D C 2.002 178.259 176.300 -0.070 0.000 0.984 225 D CA 1.694 55.732 54.000 0.063 0.000 0.834 225 D CB -0.453 40.436 40.800 0.148 0.000 0.955 225 D HN 0.469 nan 8.370 nan 0.000 0.465 226 G N 0.867 109.711 108.800 0.074 0.000 2.394 226 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.215 226 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.215 226 G C 1.758 176.402 174.900 -0.427 0.000 1.165 226 G CA 1.005 45.997 45.100 -0.179 0.000 0.784 226 G HN 0.366 nan 8.290 nan 0.000 0.535 227 A N 0.957 123.597 122.820 -0.301 0.000 1.986 227 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 227 A C 2.282 179.648 177.584 -0.363 0.000 1.171 227 A CA 2.050 53.829 52.037 -0.430 0.000 0.640 227 A CB -0.341 18.608 19.000 -0.084 0.000 0.811 227 A HN 0.411 nan 8.150 nan 0.000 0.451 228 K N -0.574 119.662 120.400 -0.273 0.000 2.103 228 K HA 0.034 4.354 4.320 -0.000 0.000 0.204 228 K C 2.260 178.677 176.600 -0.304 0.000 1.052 228 K CA 0.970 57.125 56.287 -0.220 0.000 0.945 228 K CB -0.252 32.179 32.500 -0.114 0.000 0.722 228 K HN 0.445 nan 8.250 nan 0.000 0.443 229 A N 0.987 123.505 122.820 -0.503 0.000 1.968 229 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 229 A C 2.315 179.660 177.584 -0.398 0.000 1.169 229 A CA 0.999 52.658 52.037 -0.630 0.000 0.638 229 A CB -0.408 17.677 19.000 -1.524 0.000 0.812 229 A HN 0.042 nan 8.150 nan 0.000 0.446 230 V N 0.138 119.826 119.914 -0.376 0.000 2.307 230 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 230 V C 2.524 178.462 176.094 -0.260 0.000 1.045 230 V CA 1.859 64.016 62.300 -0.237 0.000 1.024 230 V CB -0.730 30.880 31.823 -0.355 0.000 0.651 230 V HN 0.567 nan 8.190 nan 0.000 0.449 231 L N -0.281 120.703 121.223 -0.398 0.000 2.141 231 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 231 L C 2.364 179.021 176.870 -0.355 0.000 1.094 231 L CA 1.363 55.852 54.840 -0.586 0.000 0.763 231 L CB -0.722 40.571 42.059 -1.277 0.000 0.908 231 L HN 0.358 nan 8.230 nan 0.000 0.437 232 D N -0.493 119.810 120.400 -0.160 0.000 2.117 232 D HA -0.146 4.494 4.640 -0.000 0.000 0.197 232 D C 2.144 178.432 176.300 -0.019 0.000 0.987 232 D CA 1.744 55.764 54.000 0.032 0.000 0.829 232 D CB -0.161 40.638 40.800 -0.003 0.000 0.961 232 D HN 0.274 nan 8.370 nan 0.000 0.460 233 T N 1.533 116.047 114.554 -0.066 0.000 2.708 233 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 233 T C 2.227 176.903 174.700 -0.040 0.000 1.037 233 T CA 0.443 62.516 62.100 -0.044 0.000 1.146 233 T CB -0.354 68.493 68.868 -0.034 0.000 0.865 233 T HN 0.112 nan 8.240 nan 0.000 0.435 234 L N 1.252 122.436 121.223 -0.066 0.000 2.127 234 L HA -0.092 4.248 4.340 -0.000 0.000 0.211 234 L C 2.375 179.225 176.870 -0.033 0.000 1.089 234 L CA 1.436 56.240 54.840 -0.060 0.000 0.757 234 L CB -0.572 41.429 42.059 -0.096 0.000 0.899 234 L HN 0.462 nan 8.230 nan 0.000 0.434 235 T N -4.620 109.932 114.554 -0.004 0.000 3.176 235 T HA 0.158 4.508 4.350 -0.000 0.000 0.263 235 T C 0.662 175.380 174.700 0.030 0.000 1.021 235 T CA -0.031 62.092 62.100 0.038 0.000 0.905 235 T CB -0.034 68.913 68.868 0.132 0.000 1.057 235 T HN 0.247 nan 8.240 nan 0.000 0.558 236 S N 0.000 115.706 115.700 0.010 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.203 58.200 0.004 0.000 1.107 236 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517