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 1jpv_1_A 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 VVSDNLAKGG IWITKEELEK 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 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 nan 38.487 nan 0.000 1.341 3 P HA 0.262 nan 4.420 nan 0.000 0.265 3 P C 0.886 178.183 177.300 -0.004 0.000 1.193 3 P CA -0.006 63.110 63.100 0.027 0.000 0.765 3 P CB 0.978 32.692 31.700 0.023 0.000 0.823 4 V N -0.815 119.081 119.914 -0.031 0.000 3.643 4 V HA 0.127 4.247 4.120 -0.000 0.000 0.280 4 V C 0.769 176.670 176.094 -0.320 0.000 1.351 4 V CA 0.817 63.007 62.300 -0.183 0.000 1.073 4 V CB -0.935 30.731 31.823 -0.262 0.000 0.863 4 V HN 0.486 nan 8.190 nan 0.000 0.436 5 H N -0.012 119.057 119.070 -0.002 0.000 2.426 5 H HA 0.479 5.035 4.556 -0.000 0.000 0.286 5 H C 0.601 175.950 175.328 0.035 0.000 0.990 5 H CA 0.124 56.189 56.048 0.028 0.000 1.237 5 H CB 0.456 30.196 29.762 -0.036 0.000 1.466 5 H HN 0.198 nan 8.280 nan 0.000 0.525 6 I N 3.148 123.780 120.570 0.103 0.000 2.291 6 I HA 0.048 4.218 4.170 -0.000 0.000 0.292 6 I C -0.078 176.058 176.117 0.031 0.000 1.064 6 I CA 0.295 61.624 61.300 0.049 0.000 1.269 6 I CB 0.373 38.366 38.000 -0.012 0.000 1.418 6 I HN 0.321 nan 8.210 nan 0.000 0.485 7 L N 5.958 127.199 121.223 0.030 0.000 3.001 7 L HA 0.376 4.716 4.340 -0.000 0.000 0.234 7 L C 0.938 177.808 176.870 0.000 0.000 1.321 7 L CA -0.239 54.607 54.840 0.009 0.000 1.138 7 L CB -0.260 41.803 42.059 0.006 0.000 1.503 7 L HN 0.566 nan 8.230 nan 0.000 0.487 8 A N 0.484 123.302 122.820 -0.002 0.000 2.302 8 A HA 0.571 4.891 4.320 -0.000 0.000 0.285 8 A C 0.093 177.673 177.584 -0.007 0.000 1.105 8 A CA -0.445 51.586 52.037 -0.010 0.000 0.816 8 A CB 0.745 19.737 19.000 -0.013 0.000 1.067 8 A HN 0.332 nan 8.150 nan 0.000 0.489 9 K N 0.773 121.168 120.400 -0.008 0.000 2.098 9 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 9 K C 0.081 176.678 176.600 -0.006 0.000 0.999 9 K CA -0.538 55.745 56.287 -0.006 0.000 0.924 9 K CB 0.867 33.364 32.500 -0.006 0.000 1.028 9 K HN 0.677 nan 8.250 nan 0.000 0.466 10 K N 0.509 120.906 120.400 -0.004 0.000 2.451 10 K HA 0.010 4.330 4.320 -0.000 0.000 0.280 10 K C 0.517 177.113 176.600 -0.006 0.000 1.020 10 K CA 1.119 57.403 56.287 -0.004 0.000 1.008 10 K CB 0.052 32.551 32.500 -0.001 0.000 0.917 10 K HN 0.773 nan 8.250 nan 0.000 0.478 11 G N 3.350 112.145 108.800 -0.009 0.000 2.179 11 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.220 11 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.220 11 G C 0.492 175.386 174.900 -0.009 0.000 0.990 11 G CA 0.297 45.392 45.100 -0.009 0.000 0.646 11 G HN 0.745 nan 8.290 nan 0.000 0.517 12 E N -0.750 119.444 120.200 -0.010 0.000 2.476 12 E HA 0.374 4.724 4.350 -0.000 0.000 0.199 12 E C 0.216 176.810 176.600 -0.011 0.000 1.021 12 E CA 0.245 56.639 56.400 -0.009 0.000 0.907 12 E CB 1.056 30.750 29.700 -0.011 0.000 0.974 12 E HN 0.300 nan 8.360 nan 0.000 0.489 13 V N 1.487 121.390 119.914 -0.018 0.000 2.487 13 V HA 0.488 4.608 4.120 -0.000 0.000 0.298 13 V C 0.048 176.116 176.094 -0.043 0.000 1.028 13 V CA -0.869 61.415 62.300 -0.026 0.000 0.860 13 V CB 1.467 33.273 31.823 -0.029 0.000 0.991 13 V HN 0.139 nan 8.190 nan 0.000 0.427 14 A N 3.222 126.012 122.820 -0.049 0.000 2.346 14 A HA 0.408 4.728 4.320 -0.000 0.000 0.252 14 A C 1.003 178.515 177.584 -0.121 0.000 1.089 14 A CA -0.093 51.904 52.037 -0.067 0.000 0.797 14 A CB 0.228 19.197 19.000 -0.053 0.000 1.047 14 A HN 0.936 nan 8.150 nan 0.000 0.494 15 E N -0.074 120.052 120.200 -0.123 0.000 2.152 15 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 15 E C 0.106 176.552 176.600 -0.258 0.000 0.983 15 E CA 0.774 57.069 56.400 -0.174 0.000 0.818 15 E CB 0.036 29.667 29.700 -0.115 0.000 0.758 15 E HN 0.540 nan 8.360 nan 0.000 0.467 16 R N 0.962 121.347 120.500 -0.191 0.000 2.229 16 R HA 0.362 4.702 4.340 -0.000 0.000 0.328 16 R C -1.092 175.097 176.300 -0.185 0.000 1.009 16 R CA -0.328 55.653 56.100 -0.198 0.000 0.864 16 R CB 1.768 31.998 30.300 -0.116 0.000 1.085 16 R HN -0.139 nan 8.270 nan 0.000 0.453 17 V N 4.668 124.445 119.914 -0.229 0.000 2.638 17 V HA 0.324 4.444 4.120 -0.000 0.000 0.306 17 V C -0.510 175.595 176.094 0.018 0.000 1.052 17 V CA -0.916 61.327 62.300 -0.094 0.000 0.885 17 V CB 2.135 33.919 31.823 -0.066 0.000 0.999 17 V HN 0.636 nan 8.190 nan 0.000 0.424 18 L N 6.378 127.624 121.223 0.039 0.000 2.257 18 L HA 0.730 5.070 4.340 -0.000 0.000 0.290 18 L C -0.356 176.593 176.870 0.132 0.000 1.044 18 L CA -0.499 54.383 54.840 0.071 0.000 0.810 18 L CB 1.317 43.380 42.059 0.006 0.000 1.193 18 L HN 0.683 nan 8.230 nan 0.000 0.425 19 V N 4.360 124.388 119.914 0.191 0.000 2.483 19 V HA 0.800 4.920 4.120 -0.000 0.000 0.295 19 V C -0.299 175.893 176.094 0.163 0.000 1.035 19 V CA -0.487 61.936 62.300 0.205 0.000 0.896 19 V CB 1.454 33.447 31.823 0.284 0.000 0.986 19 V HN 0.589 nan 8.190 nan 0.000 0.447 20 V N 1.515 121.413 119.914 -0.027 0.000 2.962 20 V HA 0.900 5.020 4.120 -0.000 0.000 0.313 20 V C 0.893 176.563 176.094 -0.707 0.000 1.099 20 V CA 0.238 62.407 62.300 -0.217 0.000 0.971 20 V CB 1.482 33.275 31.823 -0.050 0.000 1.028 20 V HN 1.028 nan 8.190 nan 0.000 0.430 21 G N 0.875 109.214 108.800 -0.769 0.000 2.430 21 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 21 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 21 G C 0.350 175.104 174.900 -0.243 0.000 1.146 21 G CA 0.855 45.564 45.100 -0.651 0.000 0.793 21 G HN 0.845 nan 8.290 nan 0.000 0.537 22 D N 0.477 120.776 120.400 -0.168 0.000 2.313 22 D HA 0.234 4.874 4.640 -0.000 0.000 0.239 22 D C -1.017 175.250 176.300 -0.055 0.000 1.142 22 D CA -2.559 51.384 54.000 -0.094 0.000 0.847 22 D CB 2.080 42.834 40.800 -0.076 0.000 1.082 22 D HN 0.016 nan 8.370 nan 0.000 0.480 23 P HA -0.081 nan 4.420 nan 0.000 0.219 23 P C 1.252 178.575 177.300 0.039 0.000 1.146 23 P CA 0.738 63.845 63.100 0.012 0.000 0.808 23 P CB 0.256 31.943 31.700 -0.022 0.000 0.779 24 G N 0.487 109.289 108.800 0.005 0.000 2.408 24 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 24 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 24 G C 1.885 176.786 174.900 0.002 0.000 1.150 24 G CA 0.389 45.493 45.100 0.008 0.000 0.776 24 G HN 0.264 nan 8.290 nan 0.000 0.542 25 R N 0.477 120.974 120.500 -0.005 0.000 2.090 25 R HA 0.128 4.468 4.340 -0.000 0.000 0.228 25 R C 2.783 179.087 176.300 0.006 0.000 1.110 25 R CA 1.294 57.393 56.100 -0.000 0.000 0.973 25 R CB -0.327 29.968 30.300 -0.009 0.000 0.869 25 R HN 0.249 nan 8.270 nan 0.000 0.440 26 A N 1.322 124.161 122.820 0.031 0.000 1.902 26 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 26 A C 2.219 179.746 177.584 -0.095 0.000 1.181 26 A CA 1.465 53.541 52.037 0.065 0.000 0.623 26 A CB -0.604 18.518 19.000 0.203 0.000 0.818 26 A HN 0.392 nan 8.150 nan 0.000 0.443 27 R N -0.572 119.888 120.500 -0.067 0.000 2.073 27 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 27 R C 2.116 178.249 176.300 -0.280 0.000 1.134 27 R CA 1.451 57.366 56.100 -0.307 0.000 0.952 27 R CB -0.336 29.954 30.300 -0.018 0.000 0.850 27 R HN 0.489 nan 8.270 nan 0.000 0.433 28 L N 1.288 122.437 121.223 -0.123 0.000 2.131 28 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 28 L C 1.753 178.572 176.870 -0.085 0.000 1.092 28 L CA 1.664 56.455 54.840 -0.081 0.000 0.759 28 L CB -0.479 41.564 42.059 -0.026 0.000 0.903 28 L HN 0.346 nan 8.230 nan 0.000 0.435 29 L N -0.186 120.984 121.223 -0.089 0.000 2.341 29 L HA -0.072 4.268 4.340 -0.000 0.000 0.214 29 L C 2.672 179.472 176.870 -0.117 0.000 1.115 29 L CA 0.868 55.669 54.840 -0.064 0.000 0.820 29 L CB -0.382 41.670 42.059 -0.012 0.000 0.944 29 L HN 0.347 nan 8.230 nan 0.000 0.452 30 S N -0.811 114.741 115.700 -0.247 0.000 2.440 30 S HA -0.187 4.283 4.470 -0.000 0.000 0.238 30 S C 1.981 176.492 174.600 -0.149 0.000 1.010 30 S CA 1.485 59.517 58.200 -0.281 0.000 0.972 30 S CB -0.956 61.800 63.200 -0.739 0.000 0.774 30 S HN 0.579 nan 8.310 nan 0.000 0.501 31 T N 0.251 114.730 114.554 -0.126 0.000 3.051 31 T HA 0.165 4.515 4.350 -0.000 0.000 0.269 31 T C 1.505 176.198 174.700 -0.011 0.000 1.127 31 T CA 0.656 62.720 62.100 -0.060 0.000 1.107 31 T CB -0.659 68.180 68.868 -0.049 0.000 0.898 31 T HN 0.454 nan 8.240 nan 0.000 0.517 32 L N -0.142 121.083 121.223 0.004 0.000 2.509 32 L HA 0.367 4.707 4.340 -0.000 0.000 0.222 32 L C 0.861 177.830 176.870 0.165 0.000 1.123 32 L CA 0.079 54.966 54.840 0.079 0.000 0.856 32 L CB -0.235 41.862 42.059 0.063 0.000 0.985 32 L HN 0.276 nan 8.230 nan 0.000 0.456 33 L N -0.332 120.950 121.223 0.098 0.000 2.399 33 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 33 L C 0.027 176.939 176.870 0.070 0.000 1.089 33 L CA -0.519 54.399 54.840 0.129 0.000 0.802 33 L CB 0.869 42.976 42.059 0.081 0.000 1.180 33 L HN 0.058 nan 8.230 nan 0.000 0.454 34 Q N 1.310 121.145 119.800 0.060 0.000 2.274 34 Q HA 0.156 4.496 4.340 -0.000 0.000 0.256 34 Q C -0.183 175.834 176.000 0.029 0.000 0.927 34 Q CA -0.231 55.585 55.803 0.022 0.000 0.939 34 Q CB 0.872 29.609 28.738 -0.002 0.000 1.201 34 Q HN 0.567 nan 8.270 nan 0.000 0.426 35 N N 1.975 120.689 118.700 0.023 0.000 2.714 35 N HA -0.130 4.610 4.740 -0.000 0.000 0.253 35 N C -2.463 173.075 175.510 0.047 0.000 1.024 35 N CA -0.688 52.380 53.050 0.029 0.000 0.726 35 N CB -0.135 38.366 38.487 0.022 0.000 0.908 35 N HN 0.334 nan 8.380 nan 0.000 0.542 36 P HA 0.096 nan 4.420 nan 0.000 0.267 36 P C -0.681 176.698 177.300 0.133 0.000 1.205 36 P CA 0.552 63.710 63.100 0.096 0.000 0.765 36 P CB 0.659 32.396 31.700 0.062 0.000 0.828 37 K N 2.818 123.310 120.400 0.153 0.000 2.426 37 K HA 0.353 4.673 4.320 -0.000 0.000 0.254 37 K C -0.778 175.879 176.600 0.096 0.000 0.936 37 K CA -1.096 55.261 56.287 0.116 0.000 0.801 37 K CB 2.007 34.541 32.500 0.057 0.000 1.139 37 K HN 0.320 nan 8.250 nan 0.000 0.424 38 L N 3.574 124.811 121.223 0.024 0.000 2.456 38 L HA 0.101 4.441 4.340 -0.000 0.000 0.277 38 L C 0.947 177.723 176.870 -0.157 0.000 1.124 38 L CA 0.794 55.485 54.840 -0.248 0.000 0.880 38 L CB 0.301 42.206 42.059 -0.255 0.000 1.192 38 L HN 0.773 nan 8.230 nan 0.000 0.463 39 T N 0.854 115.309 114.554 -0.164 0.000 3.069 39 T HA 0.254 4.604 4.350 -0.000 0.000 0.252 39 T C 0.548 175.198 174.700 -0.084 0.000 1.053 39 T CA -0.232 61.816 62.100 -0.086 0.000 0.964 39 T CB -0.421 68.418 68.868 -0.047 0.000 1.005 39 T HN 0.638 nan 8.240 nan 0.000 0.532 40 N N 0.732 119.355 118.700 -0.129 0.000 2.928 40 N HA 0.014 4.754 4.740 -0.000 0.000 0.247 40 N C -0.980 174.475 175.510 -0.093 0.000 1.141 40 N CA -0.239 52.766 53.050 -0.075 0.000 0.977 40 N CB 1.771 40.246 38.487 -0.020 0.000 1.663 40 N HN 0.413 nan 8.380 nan 0.000 0.509 41 E N 0.899 121.074 120.200 -0.042 0.000 2.702 41 E HA 0.067 4.417 4.350 -0.000 0.000 0.225 41 E C -0.449 176.156 176.600 0.009 0.000 0.942 41 E CA -0.439 55.940 56.400 -0.035 0.000 1.210 41 E CB 0.051 29.719 29.700 -0.054 0.000 1.143 41 E HN 0.420 nan 8.360 nan 0.000 0.544 42 N N 2.344 121.070 118.700 0.043 0.000 2.356 42 N HA -0.077 4.663 4.740 -0.000 0.000 0.252 42 N C -0.049 175.538 175.510 0.128 0.000 1.241 42 N CA 0.666 53.759 53.050 0.071 0.000 0.861 42 N CB 0.233 38.769 38.487 0.081 0.000 1.075 42 N HN 0.225 nan 8.380 nan 0.000 0.461 43 R N 2.114 122.653 120.500 0.066 0.000 3.863 43 R HA -0.231 4.109 4.340 -0.000 0.000 0.313 43 R C 0.944 177.084 176.300 -0.266 0.000 1.202 43 R CA 0.785 56.889 56.100 0.005 0.000 0.852 43 R CB -2.046 28.400 30.300 0.243 0.000 1.292 43 R HN 1.022 nan 8.270 nan 0.000 0.519 44 G N -0.859 107.834 108.800 -0.178 0.000 2.184 44 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.264 44 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.264 44 G C 0.142 174.875 174.900 -0.278 0.000 0.975 44 G CA 0.369 45.322 45.100 -0.246 0.000 0.642 44 G HN 0.364 nan 8.290 nan 0.000 0.536 45 F N 1.865 121.813 119.950 -0.003 0.000 2.652 45 F HA 0.436 4.963 4.527 -0.000 0.000 0.352 45 F C 1.392 177.174 175.800 -0.030 0.000 1.259 45 F CA -0.627 57.369 58.000 -0.006 0.000 1.249 45 F CB 0.159 39.164 39.000 0.009 0.000 1.628 45 F HN -0.002 nan 8.300 nan 0.000 0.654 46 L N 2.903 124.172 121.223 0.078 0.000 2.513 46 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 46 L C -0.132 176.723 176.870 -0.025 0.000 1.187 46 L CA -0.198 54.625 54.840 -0.029 0.000 0.895 46 L CB 0.009 42.086 42.059 0.029 0.000 1.147 46 L HN 0.116 nan 8.230 nan 0.000 0.483 47 V N 4.353 124.161 119.914 -0.177 0.000 2.483 47 V HA 0.384 4.504 4.120 -0.000 0.000 0.297 47 V C -0.678 175.277 176.094 -0.232 0.000 1.027 47 V CA -0.627 61.623 62.300 -0.085 0.000 0.855 47 V CB 1.442 33.249 31.823 -0.026 0.000 0.995 47 V HN 0.387 nan 8.190 nan 0.000 0.424 48 Y N 1.718 122.033 120.300 0.026 0.000 2.446 48 Y HA 0.721 5.271 4.550 -0.000 0.000 0.338 48 Y C 0.619 176.526 175.900 0.012 0.000 1.055 48 Y CA -0.697 57.414 58.100 0.018 0.000 1.101 48 Y CB 2.379 40.850 38.460 0.018 0.000 1.221 48 Y HN 0.507 nan 8.280 nan 0.000 0.460 49 T N 1.819 116.466 114.554 0.155 0.000 2.881 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 49 T C -0.072 174.679 174.700 0.084 0.000 0.990 49 T CA -0.743 61.410 62.100 0.088 0.000 0.976 49 T CB 1.371 70.263 68.868 0.042 0.000 0.970 49 T HN 0.975 nan 8.240 nan 0.000 0.438 50 G N 2.145 110.987 108.800 0.071 0.000 2.846 50 G HA2 0.719 4.679 3.960 -0.000 0.000 0.299 50 G HA3 0.719 4.679 3.960 -0.000 0.000 0.299 50 G C -1.649 173.287 174.900 0.060 0.000 1.242 50 G CA -0.774 44.364 45.100 0.064 0.000 0.800 50 G HN 0.545 nan 8.290 nan 0.000 0.538 51 K N -1.116 119.324 120.400 0.068 0.000 2.350 51 K HA 0.646 4.966 4.320 -0.000 0.000 0.241 51 K C -2.086 174.601 176.600 0.145 0.000 0.994 51 K CA -0.808 55.525 56.287 0.077 0.000 0.839 51 K CB 2.800 35.321 32.500 0.036 0.000 1.244 51 K HN 0.516 nan 8.250 nan 0.000 0.443 52 Y N 0.849 121.134 120.300 -0.025 0.000 2.282 52 Y HA 0.088 4.638 4.550 -0.000 0.000 0.317 52 Y C -1.120 174.759 175.900 -0.034 0.000 1.236 52 Y CA -0.530 57.551 58.100 -0.032 0.000 1.134 52 Y CB 0.981 39.417 38.460 -0.038 0.000 1.267 52 Y HN 0.839 nan 8.280 nan 0.000 0.410 53 N N 3.799 122.385 118.700 -0.191 0.000 2.754 53 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 53 N C 0.756 176.254 175.510 -0.021 0.000 1.093 53 N CA 2.025 55.020 53.050 -0.092 0.000 0.699 53 N CB -1.063 37.445 38.487 0.034 0.000 1.016 53 N HN 1.483 nan 8.380 nan 0.000 0.552 54 G N -1.741 107.043 108.800 -0.028 0.000 2.168 54 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 54 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 54 G C -0.117 174.788 174.900 0.008 0.000 0.997 54 G CA 0.820 45.913 45.100 -0.011 0.000 0.708 54 G HN 0.525 nan 8.290 nan 0.000 0.520 55 E N -0.225 119.995 120.200 0.032 0.000 2.256 55 E HA 0.668 5.018 4.350 -0.000 0.000 0.267 55 E C -0.001 176.622 176.600 0.038 0.000 0.892 55 E CA -0.332 56.087 56.400 0.032 0.000 0.775 55 E CB 1.211 30.935 29.700 0.040 0.000 1.207 55 E HN 0.057 nan 8.360 nan 0.000 0.420 56 T N 1.790 116.354 114.554 0.017 0.000 2.780 56 T HA 0.497 4.847 4.350 -0.000 0.000 0.294 56 T C -0.646 174.056 174.700 0.004 0.000 0.949 56 T CA -0.356 61.752 62.100 0.014 0.000 1.074 56 T CB 0.401 69.269 68.868 0.001 0.000 0.910 56 T HN 0.143 nan 8.240 nan 0.000 0.501 57 V N 2.776 122.698 119.914 0.013 0.000 2.925 57 V HA 0.575 4.695 4.120 -0.000 0.000 0.311 57 V C -0.257 175.839 176.094 0.003 0.000 1.104 57 V CA -0.856 61.438 62.300 -0.011 0.000 0.954 57 V CB 2.644 34.451 31.823 -0.026 0.000 1.022 57 V HN 0.884 nan 8.190 nan 0.000 0.427 58 S N 3.499 119.194 115.700 -0.008 0.000 2.532 58 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 58 S C -0.696 173.931 174.600 0.044 0.000 1.083 58 S CA -0.483 57.733 58.200 0.027 0.000 1.025 58 S CB 1.556 64.763 63.200 0.011 0.000 1.056 58 S HN 0.523 nan 8.310 nan 0.000 0.494 59 I N 2.260 122.889 120.570 0.099 0.000 2.410 59 I HA 0.603 4.773 4.170 -0.000 0.000 0.286 59 I C -0.167 176.047 176.117 0.161 0.000 1.009 59 I CA -0.473 60.897 61.300 0.116 0.000 1.111 59 I CB 1.448 39.514 38.000 0.111 0.000 1.262 59 I HN 0.666 nan 8.210 nan 0.000 0.443 60 A N 4.181 127.080 122.820 0.132 0.000 2.374 60 A HA 0.808 5.128 4.320 -0.000 0.000 0.317 60 A C -0.350 177.303 177.584 0.115 0.000 1.094 60 A CA -0.524 51.589 52.037 0.127 0.000 0.765 60 A CB 1.428 20.491 19.000 0.105 0.000 1.268 60 A HN 0.558 nan 8.150 nan 0.000 0.438 61 T N 1.860 116.497 114.554 0.137 0.000 2.806 61 T HA 0.373 4.723 4.350 -0.000 0.000 0.290 61 T C 0.860 175.707 174.700 0.245 0.000 0.966 61 T CA 0.061 62.233 62.100 0.120 0.000 1.060 61 T CB 0.171 69.129 68.868 0.150 0.000 0.927 61 T HN 0.772 nan 8.240 nan 0.000 0.485 62 H N 1.011 120.191 119.070 0.183 0.000 2.893 62 H HA 0.443 4.999 4.556 -0.000 0.000 0.270 62 H C 0.952 176.426 175.328 0.243 0.000 1.095 62 H CA -0.339 55.791 56.048 0.137 0.000 1.186 62 H CB 0.088 29.842 29.762 -0.014 0.000 1.562 62 H HN 0.870 nan 8.280 nan 0.000 0.536 63 G N 1.850 110.854 108.800 0.340 0.000 2.645 63 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.246 63 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.246 63 G C -0.574 174.476 174.900 0.251 0.000 1.322 63 G CA -0.021 45.228 45.100 0.249 0.000 0.898 63 G HN 0.338 nan 8.290 nan 0.000 0.573 64 I N 1.714 122.362 120.570 0.129 0.000 2.404 64 I HA 0.624 4.794 4.170 -0.000 0.000 0.293 64 I C 0.829 176.970 176.117 0.041 0.000 0.992 64 I CA 0.328 61.674 61.300 0.076 0.000 1.149 64 I CB 1.194 39.195 38.000 0.001 0.000 1.315 64 I HN 2.092 nan 8.210 nan 0.000 0.446 65 G N 3.516 112.316 108.800 -0.000 0.000 2.629 65 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.686 65 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.686 65 G C 0.492 175.338 174.900 -0.091 0.000 1.232 65 G CA -0.445 44.633 45.100 -0.038 0.000 0.803 65 G HN 0.964 nan 8.290 nan 0.000 0.638 66 G N 0.644 109.379 108.800 -0.109 0.000 2.491 66 G HA2 0.009 3.969 3.960 -0.000 0.000 0.218 66 G HA3 0.009 3.969 3.960 -0.000 0.000 0.218 66 G C 0.166 174.974 174.900 -0.153 0.000 1.180 66 G CA 2.142 47.140 45.100 -0.170 0.000 0.774 66 G HN 0.708 nan 8.290 nan 0.000 0.562 67 P HA -0.113 nan 4.420 nan 0.000 0.216 67 P C 2.302 179.548 177.300 -0.089 0.000 1.153 67 P CA 1.906 64.960 63.100 -0.077 0.000 0.858 67 P CB -0.096 31.580 31.700 -0.040 0.000 0.789 68 S N -1.216 114.448 115.700 -0.061 0.000 2.355 68 S HA -0.128 4.342 4.470 -0.000 0.000 0.222 68 S C 1.880 176.404 174.600 -0.125 0.000 1.031 68 S CA 0.853 59.029 58.200 -0.039 0.000 0.993 68 S CB -1.004 62.255 63.200 0.099 0.000 0.859 68 S HN -0.005 nan 8.310 nan 0.000 0.453 69 I N 1.134 121.611 120.570 -0.155 0.000 2.361 69 I HA -0.112 4.058 4.170 -0.000 0.000 0.251 69 I C 2.355 178.317 176.117 -0.260 0.000 1.133 69 I CA 1.208 62.352 61.300 -0.260 0.000 1.413 69 I CB -0.461 37.257 38.000 -0.471 0.000 1.073 69 I HN 0.401 nan 8.210 nan 0.000 0.424 70 A N 1.092 123.786 122.820 -0.208 0.000 1.908 70 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 70 A C 2.237 179.749 177.584 -0.120 0.000 1.181 70 A CA 1.830 53.780 52.037 -0.145 0.000 0.627 70 A CB -0.880 18.085 19.000 -0.057 0.000 0.818 70 A HN 0.518 nan 8.150 nan 0.000 0.445 71 I N -0.557 119.906 120.570 -0.178 0.000 2.142 71 I HA -0.224 3.946 4.170 -0.000 0.000 0.240 71 I C 2.393 178.338 176.117 -0.287 0.000 1.078 71 I CA 1.303 62.458 61.300 -0.243 0.000 1.343 71 I CB -0.318 37.422 38.000 -0.433 0.000 1.046 71 I HN 0.168 nan 8.210 nan 0.000 0.405 72 V N 1.059 120.745 119.914 -0.380 0.000 2.343 72 V HA -0.283 3.837 4.120 -0.000 0.000 0.247 72 V C 2.371 178.290 176.094 -0.291 0.000 1.051 72 V CA 1.703 63.777 62.300 -0.378 0.000 1.036 72 V CB -0.502 31.091 31.823 -0.383 0.000 0.654 72 V HN 0.358 nan 8.190 nan 0.000 0.451 73 L N -0.559 120.450 121.223 -0.356 0.000 2.017 73 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 73 L C 2.772 179.385 176.870 -0.429 0.000 1.073 73 L CA 1.492 55.969 54.840 -0.605 0.000 0.745 73 L CB -0.692 40.972 42.059 -0.659 0.000 0.894 73 L HN 0.331 nan 8.230 nan 0.000 0.432 74 E N 0.312 120.449 120.200 -0.105 0.000 2.058 74 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 74 E C 2.046 178.660 176.600 0.024 0.000 0.997 74 E CA 1.487 57.947 56.400 0.099 0.000 0.801 74 E CB -0.146 29.635 29.700 0.134 0.000 0.746 74 E HN 0.602 nan 8.360 nan 0.000 0.450 75 E N 0.481 120.658 120.200 -0.039 0.000 2.107 75 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 75 E C 2.421 179.003 176.600 -0.031 0.000 0.982 75 E CA 0.429 56.817 56.400 -0.020 0.000 0.809 75 E CB -0.106 29.578 29.700 -0.027 0.000 0.756 75 E HN 0.204 nan 8.360 nan 0.000 0.459 76 L N 0.832 122.017 121.223 -0.062 0.000 2.046 76 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 76 L C 2.631 179.481 176.870 -0.033 0.000 1.077 76 L CA 1.015 55.844 54.840 -0.019 0.000 0.747 76 L CB -0.480 41.622 42.059 0.072 0.000 0.896 76 L HN 0.129 nan 8.230 nan 0.000 0.432 77 A N -0.271 122.501 122.820 -0.079 0.000 1.933 77 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 77 A C 2.261 179.860 177.584 0.026 0.000 1.175 77 A CA 1.674 53.654 52.037 -0.096 0.000 0.628 77 A CB -0.485 18.417 19.000 -0.163 0.000 0.814 77 A HN 0.366 nan 8.150 nan 0.000 0.444 78 M N -0.718 118.911 119.600 0.048 0.000 2.374 78 M HA 0.030 4.510 4.480 -0.000 0.000 0.264 78 M C 1.044 177.359 176.300 0.026 0.000 1.067 78 M CA 0.915 56.249 55.300 0.057 0.000 1.103 78 M CB -0.169 32.465 32.600 0.057 0.000 1.402 78 M HN 0.294 nan 8.290 nan 0.000 0.444 79 L N -0.869 120.356 121.223 0.003 0.000 2.653 79 L HA 0.258 4.598 4.340 -0.000 0.000 0.231 79 L C 1.172 178.029 176.870 -0.022 0.000 1.153 79 L CA 0.100 54.935 54.840 -0.008 0.000 0.933 79 L CB -0.125 41.927 42.059 -0.013 0.000 1.175 79 L HN 0.565 nan 8.230 nan 0.000 0.473 80 G N -0.166 108.619 108.800 -0.025 0.000 2.179 80 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 80 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 80 G C 0.372 175.209 174.900 -0.106 0.000 0.990 80 G CA -0.119 44.956 45.100 -0.043 0.000 0.646 80 G HN 0.433 nan 8.290 nan 0.000 0.517 81 A N 0.604 123.324 122.820 -0.167 0.000 2.371 81 A HA 0.674 4.994 4.320 -0.000 0.000 0.257 81 A C 1.033 178.325 177.584 -0.487 0.000 1.089 81 A CA 0.700 52.515 52.037 -0.369 0.000 0.794 81 A CB 0.135 18.875 19.000 -0.434 0.000 1.029 81 A HN 1.103 nan 8.150 nan 0.000 0.488 82 N N 0.052 118.395 118.700 -0.595 0.000 1.986 82 N HA 0.123 4.863 4.740 -0.000 0.000 0.227 82 N C -1.183 174.120 175.510 -0.345 0.000 1.387 82 N CA -0.053 52.778 53.050 -0.364 0.000 0.810 82 N CB 0.853 39.313 38.487 -0.044 0.000 1.140 82 N HN 0.267 nan 8.380 nan 0.000 0.504 83 V N 2.002 121.532 119.914 -0.639 0.000 2.482 83 V HA 0.514 4.634 4.120 -0.000 0.000 0.295 83 V C -1.518 174.253 176.094 -0.537 0.000 1.026 83 V CA -0.490 61.598 62.300 -0.355 0.000 0.856 83 V CB 0.865 32.577 31.823 -0.184 0.000 1.001 83 V HN 0.084 nan 8.190 nan 0.000 0.424 84 F N 4.838 124.790 119.950 0.004 0.000 2.507 84 F HA 0.683 5.210 4.527 -0.000 0.000 0.325 84 F C -0.030 175.803 175.800 0.055 0.000 1.116 84 F CA -0.747 57.254 58.000 0.002 0.000 0.930 84 F CB 1.931 40.918 39.000 -0.021 0.000 1.146 84 F HN 0.210 nan 8.300 nan 0.000 0.447 85 I N 3.218 123.924 120.570 0.226 0.000 2.439 85 I HA 0.350 4.519 4.170 -0.000 0.000 0.283 85 I C -0.286 175.955 176.117 0.207 0.000 1.023 85 I CA -0.699 60.712 61.300 0.185 0.000 1.100 85 I CB 1.791 39.851 38.000 0.100 0.000 1.238 85 I HN 0.587 nan 8.210 nan 0.000 0.445 86 R N 5.480 126.111 120.500 0.218 0.000 2.389 86 R HA 0.199 4.539 4.340 -0.000 0.000 0.295 86 R C -1.600 174.866 176.300 0.277 0.000 1.075 86 R CA -0.126 56.108 56.100 0.224 0.000 1.005 86 R CB 0.711 31.095 30.300 0.139 0.000 0.987 86 R HN 0.500 nan 8.270 nan 0.000 0.452 87 Y N 4.285 124.652 120.300 0.111 0.000 2.526 87 Y HA 0.485 5.035 4.550 -0.000 0.000 0.328 87 Y C -0.467 175.485 175.900 0.087 0.000 0.995 87 Y CA -0.634 57.525 58.100 0.099 0.000 1.304 87 Y CB 1.118 39.630 38.460 0.087 0.000 1.096 87 Y HN 0.787 nan 8.280 nan 0.000 0.499 88 G N 2.147 110.875 108.800 -0.120 0.000 3.209 88 G HA2 0.603 4.563 3.960 -0.000 0.000 0.236 88 G HA3 0.603 4.563 3.960 -0.000 0.000 0.236 88 G C -1.098 173.671 174.900 -0.219 0.000 1.329 88 G CA -0.877 44.128 45.100 -0.159 0.000 1.015 88 G HN 0.359 nan 8.290 nan 0.000 0.571 89 T N -0.683 113.791 114.554 -0.133 0.000 2.912 89 T HA 0.715 5.065 4.350 -0.000 0.000 0.288 89 T C -0.507 174.152 174.700 -0.068 0.000 1.030 89 T CA -0.360 61.670 62.100 -0.116 0.000 1.020 89 T CB 1.816 70.618 68.868 -0.111 0.000 1.056 89 T HN 0.696 nan 8.240 nan 0.000 0.480 90 T N -0.199 114.316 114.554 -0.066 0.000 2.769 90 T HA 0.650 5.000 4.350 -0.000 0.000 0.306 90 T C -1.160 173.502 174.700 -0.063 0.000 1.400 90 T CA -0.529 61.541 62.100 -0.048 0.000 1.007 90 T CB 1.422 70.270 68.868 -0.033 0.000 1.392 90 T HN 0.879 nan 8.240 nan 0.000 0.500 91 G N 1.250 110.018 108.800 -0.053 0.000 2.422 91 G HA2 0.662 4.622 3.960 -0.000 0.000 0.317 91 G HA3 0.662 4.622 3.960 -0.000 0.000 0.317 91 G C -0.015 174.853 174.900 -0.052 0.000 1.210 91 G CA -0.131 44.929 45.100 -0.067 0.000 0.930 91 G HN 0.974 nan 8.290 nan 0.000 0.468 92 A N 2.101 124.868 122.820 -0.087 0.000 2.445 92 A HA 0.498 4.818 4.320 -0.000 0.000 0.242 92 A C 0.978 178.515 177.584 -0.079 0.000 1.075 92 A CA -0.272 51.697 52.037 -0.113 0.000 0.777 92 A CB 0.430 19.312 19.000 -0.197 0.000 1.013 92 A HN 0.745 nan 8.150 nan 0.000 0.493 93 L N 1.737 122.914 121.223 -0.077 0.000 2.693 93 L HA 0.168 4.508 4.340 -0.000 0.000 0.235 93 L C -0.073 176.740 176.870 -0.095 0.000 1.127 93 L CA 0.053 54.877 54.840 -0.027 0.000 0.914 93 L CB 0.067 42.146 42.059 0.034 0.000 1.193 93 L HN 0.619 nan 8.230 nan 0.000 0.502 94 V N -5.007 114.768 119.914 -0.231 0.000 2.680 94 V HA 0.453 4.573 4.120 -0.000 0.000 0.309 94 V C -2.102 173.731 176.094 -0.434 0.000 1.052 94 V CA -1.810 60.277 62.300 -0.355 0.000 0.908 94 V CB 1.596 33.055 31.823 -0.605 0.000 1.001 94 V HN -0.161 nan 8.190 nan 0.000 0.431 95 P HA -0.154 nan 4.420 nan 0.000 0.216 95 P C 1.300 178.503 177.300 -0.161 0.000 1.153 95 P CA 1.967 64.978 63.100 -0.150 0.000 0.858 95 P CB -0.207 31.483 31.700 -0.017 0.000 0.789 96 Y N -1.843 118.415 120.300 -0.071 0.000 2.632 96 Y HA 0.200 4.750 4.550 -0.000 0.000 0.301 96 Y C 0.623 176.430 175.900 -0.154 0.000 1.172 96 Y CA -0.572 57.486 58.100 -0.070 0.000 1.328 96 Y CB -1.383 37.059 38.460 -0.030 0.000 1.016 96 Y HN -0.123 nan 8.280 nan 0.000 0.529 97 I N 2.883 123.157 120.570 -0.493 0.000 2.315 97 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 97 I C -0.452 175.540 176.117 -0.207 0.000 1.006 97 I CA -0.468 60.530 61.300 -0.503 0.000 1.265 97 I CB 0.531 38.078 38.000 -0.755 0.000 1.387 97 I HN 0.179 nan 8.210 nan 0.000 0.475 98 N N 6.873 125.544 118.700 -0.050 0.000 2.515 98 N HA 0.389 5.129 4.740 -0.000 0.000 0.279 98 N C -0.327 175.154 175.510 -0.047 0.000 1.164 98 N CA -0.559 52.480 53.050 -0.018 0.000 0.982 98 N CB 1.507 40.022 38.487 0.046 0.000 1.170 98 N HN 0.401 nan 8.380 nan 0.000 0.474 99 L N 0.560 121.743 121.223 -0.067 0.000 2.514 99 L HA 0.070 4.410 4.340 -0.000 0.000 0.280 99 L C 1.676 178.487 176.870 -0.098 0.000 1.223 99 L CA 0.399 55.178 54.840 -0.103 0.000 0.864 99 L CB -0.058 41.933 42.059 -0.114 0.000 1.118 99 L HN 0.890 nan 8.230 nan 0.000 0.494 100 G N 1.335 110.046 108.800 -0.148 0.000 2.225 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.254 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.254 100 G C 0.277 174.952 174.900 -0.374 0.000 0.988 100 G CA -0.016 44.968 45.100 -0.194 0.000 0.625 100 G HN 0.648 nan 8.290 nan 0.000 0.527 101 E N -0.638 119.412 120.200 -0.250 0.000 2.351 101 E HA 0.580 4.930 4.350 -0.000 0.000 0.255 101 E C -0.457 175.948 176.600 -0.326 0.000 1.188 101 E CA -0.463 55.806 56.400 -0.218 0.000 0.940 101 E CB 0.549 30.342 29.700 0.155 0.000 1.094 101 E HN 0.398 nan 8.360 nan 0.000 0.474 102 Y N -0.451 120.023 120.300 0.290 0.000 2.549 102 Y HA 0.502 5.052 4.550 -0.000 0.000 0.339 102 Y C 0.002 176.049 175.900 0.245 0.000 1.053 102 Y CA -0.869 57.373 58.100 0.238 0.000 1.105 102 Y CB 1.157 39.755 38.460 0.229 0.000 1.258 102 Y HN 0.224 nan 8.280 nan 0.000 0.478 103 I N 3.333 124.084 120.570 0.302 0.000 2.410 103 I HA 0.346 4.516 4.170 -0.000 0.000 0.286 103 I C -0.952 175.233 176.117 0.114 0.000 1.009 103 I CA -0.463 60.974 61.300 0.229 0.000 1.111 103 I CB 1.289 39.384 38.000 0.159 0.000 1.262 103 I HN 0.447 nan 8.210 nan 0.000 0.443 104 I N 6.956 127.568 120.570 0.069 0.000 2.312 104 I HA 0.212 4.382 4.170 -0.000 0.000 0.291 104 I C -0.061 176.087 176.117 0.052 0.000 1.031 104 I CA -0.703 60.569 61.300 -0.046 0.000 1.293 104 I CB 1.310 39.195 38.000 -0.192 0.000 1.403 104 I HN 0.194 nan 8.210 nan 0.000 0.484 105 V N 5.637 125.606 119.914 0.092 0.000 2.508 105 V HA 0.066 4.186 4.120 -0.000 0.000 0.281 105 V C 1.256 177.400 176.094 0.084 0.000 1.041 105 V CA 0.007 62.403 62.300 0.160 0.000 1.016 105 V CB 1.032 33.044 31.823 0.314 0.000 0.984 105 V HN 0.919 nan 8.190 nan 0.000 0.478 106 T N 0.256 114.854 114.554 0.074 0.000 3.054 106 T HA 0.527 4.877 4.350 -0.000 0.000 0.255 106 T C 0.573 175.267 174.700 -0.011 0.000 1.035 106 T CA 0.358 62.458 62.100 -0.000 0.000 0.941 106 T CB 0.412 69.306 68.868 0.043 0.000 1.026 106 T HN 1.192 nan 8.240 nan 0.000 0.533 107 G N -0.093 108.773 108.800 0.110 0.000 2.355 107 G HA2 0.580 4.540 3.960 -0.000 0.000 0.296 107 G HA3 0.580 4.540 3.960 -0.000 0.000 0.296 107 G C -2.033 173.081 174.900 0.356 0.000 1.507 107 G CA -0.394 44.819 45.100 0.188 0.000 0.823 107 G HN 0.668 nan 8.290 nan 0.000 0.569 108 A N 0.215 123.266 122.820 0.386 0.000 2.381 108 A HA 0.860 5.179 4.320 -0.000 0.000 0.299 108 A C 0.030 177.798 177.584 0.306 0.000 1.049 108 A CA -0.311 51.904 52.037 0.297 0.000 0.715 108 A CB 1.590 20.714 19.000 0.206 0.000 1.222 108 A HN 1.262 nan 8.150 nan 0.000 0.428 109 S N 0.921 116.780 115.700 0.265 0.000 2.610 109 S HA 0.777 5.247 4.470 -0.000 0.000 0.273 109 S C -0.744 174.072 174.600 0.361 0.000 1.274 109 S CA -0.057 58.308 58.200 0.275 0.000 1.023 109 S CB 0.558 63.927 63.200 0.281 0.000 0.962 109 S HN 1.048 nan 8.310 nan 0.000 0.523 110 Y N -0.851 119.516 120.300 0.111 0.000 2.641 110 Y HA 0.517 5.067 4.550 -0.000 0.000 0.333 110 Y C -1.231 174.727 175.900 0.097 0.000 1.174 110 Y CA -1.372 56.772 58.100 0.074 0.000 1.057 110 Y CB 0.473 38.801 38.460 -0.219 0.000 1.322 110 Y HN 0.387 nan 8.280 nan 0.000 0.457 111 N N 2.551 121.399 118.700 0.247 0.000 2.472 111 N HA 0.215 4.955 4.740 -0.000 0.000 0.277 111 N C -0.610 174.990 175.510 0.148 0.000 1.081 111 N CA -0.420 52.722 53.050 0.154 0.000 0.973 111 N CB 1.537 40.187 38.487 0.272 0.000 1.105 111 N HN 0.771 nan 8.380 nan 0.000 0.470 112 Q N 0.238 120.058 119.800 0.033 0.000 2.651 112 Q HA 0.413 4.753 4.340 -0.000 0.000 0.224 112 Q C 0.673 176.821 176.000 0.246 0.000 1.094 112 Q CA 0.432 56.322 55.803 0.145 0.000 1.018 112 Q CB 0.411 29.188 28.738 0.067 0.000 1.292 112 Q HN 0.832 nan 8.270 nan 0.000 0.588 113 G N -1.632 107.352 108.800 0.306 0.000 2.343 113 G HA2 0.156 4.116 3.960 -0.000 0.000 0.562 113 G HA3 0.156 4.116 3.960 -0.000 0.000 0.562 113 G C 0.314 175.421 174.900 0.345 0.000 1.269 113 G CA -0.290 44.964 45.100 0.257 0.000 1.011 113 G HN 1.019 nan 8.290 nan 0.000 0.498 114 G N -0.295 108.652 108.800 0.245 0.000 2.990 114 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.359 114 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.359 114 G C 1.832 176.843 174.900 0.186 0.000 0.951 114 G CA 2.519 47.743 45.100 0.206 0.000 0.794 114 G HN 1.948 nan 8.290 nan 0.000 0.982 115 L N -0.479 120.787 121.223 0.071 0.000 1.997 115 L HA -0.117 4.223 4.340 -0.000 0.000 0.216 115 L C 2.939 179.793 176.870 -0.027 0.000 1.074 115 L CA 2.795 57.596 54.840 -0.064 0.000 0.763 115 L CB -0.380 41.525 42.059 -0.257 0.000 0.890 115 L HN 0.457 nan 8.230 nan 0.000 0.434 116 F N -1.675 118.381 119.950 0.176 0.000 2.171 116 F HA -0.261 4.266 4.527 -0.000 0.000 0.300 116 F C 2.355 178.290 175.800 0.226 0.000 1.090 116 F CA 1.681 59.790 58.000 0.181 0.000 1.293 116 F CB -0.803 38.312 39.000 0.191 0.000 1.013 116 F HN 0.171 nan 8.300 nan 0.000 0.486 117 Y N 1.233 121.693 120.300 0.267 0.000 2.200 117 Y HA -0.201 4.349 4.550 -0.000 0.000 0.290 117 Y C 2.295 178.249 175.900 0.090 0.000 1.137 117 Y CA 1.483 59.682 58.100 0.165 0.000 1.163 117 Y CB -0.740 37.798 38.460 0.130 0.000 0.988 117 Y HN 0.106 nan 8.280 nan 0.000 0.518 118 Q N -1.510 118.249 119.800 -0.068 0.000 2.119 118 Q HA -0.211 4.129 4.340 -0.000 0.000 0.201 118 Q C 1.857 177.697 176.000 -0.266 0.000 0.972 118 Q CA 1.836 57.477 55.803 -0.271 0.000 0.847 118 Q CB -0.301 28.291 28.738 -0.243 0.000 0.903 118 Q HN 0.554 nan 8.270 nan 0.000 0.433 119 Y N 0.083 120.315 120.300 -0.113 0.000 2.269 119 Y HA -0.042 4.508 4.550 -0.000 0.000 0.294 119 Y C 1.931 177.788 175.900 -0.072 0.000 1.120 119 Y CA 0.779 58.818 58.100 -0.102 0.000 1.159 119 Y CB 0.127 38.517 38.460 -0.117 0.000 1.024 119 Y HN 0.005 nan 8.280 nan 0.000 0.532 120 L N -0.962 120.352 121.223 0.152 0.000 2.341 120 L HA -0.010 4.330 4.340 -0.000 0.000 0.214 120 L C 0.899 177.792 176.870 0.039 0.000 1.115 120 L CA 0.750 55.658 54.840 0.113 0.000 0.820 120 L CB -0.213 41.959 42.059 0.188 0.000 0.944 120 L HN 0.181 nan 8.230 nan 0.000 0.452 121 R N -0.365 120.090 120.500 -0.074 0.000 3.840 121 R HA -0.177 4.163 4.340 -0.000 0.000 0.464 121 R C -0.355 175.933 176.300 -0.021 0.000 0.986 121 R CA 1.218 57.210 56.100 -0.179 0.000 1.305 121 R CB -1.779 28.466 30.300 -0.091 0.000 1.950 121 R HN 0.655 nan 8.270 nan 0.000 0.526 122 D N -2.019 118.488 120.400 0.179 0.000 2.851 122 D HA 0.108 4.748 4.640 -0.000 0.000 0.339 122 D C -0.673 175.837 176.300 0.351 0.000 1.347 122 D CA -0.907 53.292 54.000 0.331 0.000 0.888 122 D CB -0.139 40.770 40.800 0.182 0.000 1.431 122 D HN -0.105 nan 8.370 nan 0.000 0.509 123 N N -0.477 118.362 118.700 0.232 0.000 2.320 123 N HA 0.393 5.133 4.740 -0.000 0.000 0.237 123 N C -0.149 175.437 175.510 0.125 0.000 1.129 123 N CA -0.137 53.019 53.050 0.177 0.000 0.854 123 N CB 0.671 39.210 38.487 0.088 0.000 1.083 123 N HN 0.551 nan 8.380 nan 0.000 0.504 124 A N 0.203 123.102 122.820 0.132 0.000 2.483 124 A HA 0.123 4.443 4.320 -0.000 0.000 0.238 124 A C 0.465 178.113 177.584 0.106 0.000 1.070 124 A CA -0.051 52.044 52.037 0.097 0.000 0.770 124 A CB 0.284 19.340 19.000 0.093 0.000 1.008 124 A HN 0.425 nan 8.150 nan 0.000 0.497 125 C N 3.594 122.930 119.300 0.059 0.000 2.145 125 C HA 0.365 4.825 4.460 -0.000 0.000 0.374 125 C C 0.569 175.621 174.990 0.103 0.000 1.035 125 C CA -0.632 58.414 59.018 0.048 0.000 1.431 125 C CB -1.870 25.842 27.740 -0.046 0.000 1.789 125 C HN 0.558 nan 8.230 nan 0.000 0.483 126 V N 3.861 123.878 119.914 0.172 0.000 2.572 126 V HA 0.248 4.368 4.120 -0.000 0.000 0.291 126 V C 1.040 177.232 176.094 0.163 0.000 1.039 126 V CA -0.121 62.265 62.300 0.144 0.000 1.055 126 V CB 0.718 32.627 31.823 0.143 0.000 0.969 126 V HN 0.904 nan 8.190 nan 0.000 0.482 127 A N 4.381 127.269 122.820 0.113 0.000 2.553 127 A HA 0.170 4.490 4.320 -0.000 0.000 0.258 127 A C 0.809 178.475 177.584 0.138 0.000 1.069 127 A CA 0.493 52.598 52.037 0.114 0.000 0.767 127 A CB -0.058 18.983 19.000 0.067 0.000 0.997 127 A HN 0.842 nan 8.150 nan 0.000 0.512 128 S N 2.869 118.690 115.700 0.202 0.000 2.835 128 S HA 0.500 4.970 4.470 -0.000 0.000 0.286 128 S C 0.281 175.029 174.600 0.247 0.000 1.194 128 S CA 0.080 58.429 58.200 0.247 0.000 1.031 128 S CB -0.645 62.716 63.200 0.268 0.000 1.216 128 S HN 1.095 nan 8.310 nan 0.000 0.502 129 T N 2.600 117.183 114.554 0.049 0.000 2.907 129 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 129 T C -3.110 171.239 174.700 -0.585 0.000 1.043 129 T CA -2.011 59.928 62.100 -0.268 0.000 1.003 129 T CB 1.930 70.732 68.868 -0.110 0.000 1.084 129 T HN 0.299 nan 8.240 nan 0.000 0.483 130 P HA 0.311 nan 4.420 nan 0.000 0.282 130 P C -0.777 176.389 177.300 -0.223 0.000 1.287 130 P CA -0.326 62.345 63.100 -0.715 0.000 0.792 130 P CB 0.497 31.732 31.700 -0.775 0.000 1.163 131 D N -0.727 119.628 120.400 -0.074 0.000 2.417 131 D HA -0.003 4.637 4.640 -0.000 0.000 0.250 131 D C 0.980 177.302 176.300 0.036 0.000 1.166 131 D CA -0.105 53.908 54.000 0.021 0.000 0.881 131 D CB -0.084 40.749 40.800 0.055 0.000 1.164 131 D HN 0.215 nan 8.370 nan 0.000 0.467 132 F N 3.320 123.236 119.950 -0.056 0.000 2.046 132 F HA -0.165 4.362 4.527 -0.000 0.000 0.297 132 F C 1.885 177.665 175.800 -0.032 0.000 1.123 132 F CA 1.613 59.584 58.000 -0.048 0.000 1.199 132 F CB 0.041 39.020 39.000 -0.034 0.000 0.972 132 F HN 0.537 nan 8.300 nan 0.000 0.474 133 E N 0.100 120.370 120.200 0.116 0.000 2.049 133 E HA -0.287 4.063 4.350 -0.000 0.000 0.198 133 E C 2.071 178.617 176.600 -0.089 0.000 1.007 133 E CA 1.635 58.037 56.400 0.003 0.000 0.809 133 E CB -0.542 29.204 29.700 0.077 0.000 0.749 133 E HN 0.359 nan 8.360 nan 0.000 0.450 134 L N 0.938 122.134 121.223 -0.045 0.000 2.046 134 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 134 L C 2.261 179.074 176.870 -0.095 0.000 1.077 134 L CA 1.890 56.702 54.840 -0.048 0.000 0.747 134 L CB -0.640 41.417 42.059 -0.004 0.000 0.896 134 L HN 0.076 nan 8.230 nan 0.000 0.432 135 T N -0.404 114.064 114.554 -0.142 0.000 2.746 135 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 135 T C 1.722 176.283 174.700 -0.232 0.000 1.039 135 T CA 1.382 63.376 62.100 -0.178 0.000 1.142 135 T CB -0.297 68.453 68.868 -0.196 0.000 0.866 135 T HN 0.340 nan 8.240 nan 0.000 0.444 136 N N 1.071 119.577 118.700 -0.324 0.000 2.223 136 N HA -0.017 4.723 4.740 -0.000 0.000 0.185 136 N C 1.822 177.223 175.510 -0.182 0.000 1.016 136 N CA 0.898 53.768 53.050 -0.300 0.000 0.863 136 N CB -0.095 38.155 38.487 -0.394 0.000 0.983 136 N HN 0.449 nan 8.380 nan 0.000 0.429 137 K N 0.617 120.932 120.400 -0.141 0.000 2.097 137 K HA 0.017 4.337 4.320 -0.000 0.000 0.205 137 K C 2.101 178.657 176.600 -0.074 0.000 1.050 137 K CA 0.500 56.735 56.287 -0.087 0.000 0.938 137 K CB -0.093 32.371 32.500 -0.060 0.000 0.718 137 K HN 0.113 nan 8.250 nan 0.000 0.442 138 L N 0.633 121.804 121.223 -0.087 0.000 2.012 138 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 138 L C 2.324 179.135 176.870 -0.098 0.000 1.073 138 L CA 1.062 55.872 54.840 -0.051 0.000 0.748 138 L CB -0.442 41.546 42.059 -0.118 0.000 0.891 138 L HN 0.006 nan 8.230 nan 0.000 0.431 139 V N -0.591 119.180 119.914 -0.239 0.000 2.287 139 V HA -0.341 3.779 4.120 -0.000 0.000 0.248 139 V C 2.536 178.498 176.094 -0.219 0.000 1.053 139 V CA 2.463 64.531 62.300 -0.387 0.000 1.027 139 V CB -0.808 30.848 31.823 -0.278 0.000 0.646 139 V HN 0.502 nan 8.190 nan 0.000 0.447 140 T N -0.333 114.155 114.554 -0.110 0.000 2.684 140 T HA -0.195 4.155 4.350 -0.000 0.000 0.267 140 T C 2.121 176.802 174.700 -0.031 0.000 1.036 140 T CA 1.964 64.034 62.100 -0.049 0.000 1.148 140 T CB -0.280 68.562 68.868 -0.043 0.000 0.863 140 T HN 0.506 nan 8.240 nan 0.000 0.436 141 S N 0.673 116.356 115.700 -0.029 0.000 2.383 141 S HA 0.016 4.486 4.470 -0.000 0.000 0.227 141 S C 1.652 176.186 174.600 -0.111 0.000 1.026 141 S CA 0.845 59.009 58.200 -0.059 0.000 0.981 141 S CB -0.415 62.744 63.200 -0.069 0.000 0.818 141 S HN 0.391 nan 8.310 nan 0.000 0.472 142 F N 1.389 121.210 119.950 -0.215 0.000 2.259 142 F HA 0.007 4.534 4.527 0.000 0.000 0.298 142 F C 2.762 178.547 175.800 -0.026 0.000 1.088 142 F CA 0.812 58.696 58.000 -0.194 0.000 1.358 142 F CB -0.532 38.256 39.000 -0.354 0.000 1.040 142 F HN 0.180 nan 8.300 nan 0.000 0.505 143 S N -0.267 115.516 115.700 0.140 0.000 2.371 143 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 143 S C 2.209 176.862 174.600 0.088 0.000 1.029 143 S CA 1.024 59.349 58.200 0.208 0.000 0.978 143 S CB -0.210 63.102 63.200 0.187 0.000 0.833 143 S HN 0.274 nan 8.310 nan 0.000 0.466 144 K N 0.243 120.657 120.400 0.025 0.000 2.209 144 K HA 0.048 4.368 4.320 -0.000 0.000 0.204 144 K C 1.671 178.258 176.600 -0.021 0.000 1.048 144 K CA 0.867 57.152 56.287 -0.003 0.000 0.940 144 K CB -0.002 32.483 32.500 -0.024 0.000 0.729 144 K HN 0.267 nan 8.250 nan 0.000 0.451 145 R N 0.600 121.068 120.500 -0.053 0.000 2.426 145 R HA 0.114 4.454 4.340 -0.000 0.000 0.263 145 R C -0.333 175.956 176.300 -0.018 0.000 0.961 145 R CA -0.085 55.970 56.100 -0.074 0.000 1.086 145 R CB 0.179 30.369 30.300 -0.183 0.000 1.186 145 R HN 0.206 nan 8.270 nan 0.000 0.537 146 N N 1.091 119.812 118.700 0.035 0.000 2.727 146 N HA -0.203 4.537 4.740 -0.000 0.000 0.249 146 N C -0.763 174.817 175.510 0.116 0.000 1.048 146 N CA 0.997 54.090 53.050 0.073 0.000 0.714 146 N CB -1.204 37.310 38.487 0.045 0.000 0.959 146 N HN 0.308 nan 8.380 nan 0.000 0.544 147 L N 0.320 121.651 121.223 0.179 0.000 2.343 147 L HA 0.297 4.637 4.340 -0.000 0.000 0.275 147 L C 0.959 178.066 176.870 0.395 0.000 1.056 147 L CA -0.585 54.440 54.840 0.308 0.000 0.804 147 L CB 1.085 43.311 42.059 0.278 0.000 1.203 147 L HN -0.158 nan 8.230 nan 0.000 0.440 148 K N 3.399 124.011 120.400 0.354 0.000 2.284 148 K HA 0.318 4.638 4.320 -0.000 0.000 0.287 148 K C -1.155 175.597 176.600 0.254 0.000 1.081 148 K CA -0.226 56.145 56.287 0.140 0.000 0.910 148 K CB 0.490 33.035 32.500 0.075 0.000 1.088 148 K HN 0.377 nan 8.250 nan 0.000 0.478 149 Y N 0.424 120.736 120.300 0.020 0.000 2.602 149 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 149 Y C -1.169 174.566 175.900 -0.276 0.000 1.029 149 Y CA -1.574 56.548 58.100 0.038 0.000 1.080 149 Y CB 0.885 39.370 38.460 0.042 0.000 1.284 149 Y HN 0.288 nan 8.280 nan 0.000 0.485 150 Y N 0.319 120.773 120.300 0.256 0.000 2.477 150 Y HA 0.650 5.200 4.550 -0.000 0.000 0.347 150 Y C -0.935 175.106 175.900 0.236 0.000 0.981 150 Y CA -1.497 56.712 58.100 0.183 0.000 1.033 150 Y CB 2.390 40.953 38.460 0.171 0.000 1.245 150 Y HN 0.549 nan 8.280 nan 0.000 0.455 151 V N 2.352 122.464 119.914 0.330 0.000 2.417 151 V HA 0.966 5.086 4.120 -0.000 0.000 0.291 151 V C 0.141 176.350 176.094 0.192 0.000 1.024 151 V CA -0.291 62.144 62.300 0.226 0.000 0.861 151 V CB 0.968 32.898 31.823 0.178 0.000 0.985 151 V HN 0.987 nan 8.190 nan 0.000 0.436 152 G N 3.434 112.330 108.800 0.160 0.000 2.441 152 G HA2 0.316 4.276 3.960 -0.000 0.000 0.294 152 G HA3 0.316 4.276 3.960 -0.000 0.000 0.294 152 G C -1.646 173.335 174.900 0.136 0.000 1.393 152 G CA -0.888 44.299 45.100 0.144 0.000 0.796 152 G HN 0.460 nan 8.290 nan 0.000 0.494 153 N N -0.630 118.150 118.700 0.132 0.000 2.483 153 N HA 0.602 5.342 4.740 -0.000 0.000 0.269 153 N C 0.220 175.815 175.510 0.141 0.000 1.209 153 N CA -0.076 53.063 53.050 0.148 0.000 0.969 153 N CB 1.816 40.390 38.487 0.145 0.000 1.173 153 N HN 1.028 nan 8.380 nan 0.000 0.475 154 V N -1.784 118.220 119.914 0.149 0.000 3.040 154 V HA 0.632 4.752 4.120 -0.000 0.000 0.312 154 V C -0.899 175.256 176.094 0.103 0.000 1.115 154 V CA -1.101 61.261 62.300 0.104 0.000 0.998 154 V CB 1.794 33.652 31.823 0.058 0.000 1.042 154 V HN 0.444 nan 8.190 nan 0.000 0.433 155 F N 2.568 122.424 119.950 -0.158 0.000 2.405 155 F HA 0.720 5.247 4.527 -0.000 0.000 0.355 155 F C 0.387 176.014 175.800 -0.289 0.000 1.121 155 F CA -0.682 57.093 58.000 -0.374 0.000 1.112 155 F CB 1.229 39.693 39.000 -0.894 0.000 1.126 155 F HN 0.588 nan 8.300 nan 0.000 0.481 156 S N 4.906 120.206 115.700 -0.667 0.000 2.473 156 S HA 0.200 4.670 4.470 -0.000 0.000 0.312 156 S C 0.069 174.043 174.600 -1.044 0.000 1.087 156 S CA -0.383 57.430 58.200 -0.645 0.000 1.077 156 S CB 0.159 63.200 63.200 -0.265 0.000 1.065 156 S HN 0.731 nan 8.310 nan 0.000 0.510 157 S N 1.792 116.759 115.700 -1.222 0.000 2.601 157 S HA 0.222 4.692 4.470 -0.000 0.000 0.271 157 S C 0.430 174.867 174.600 -0.271 0.000 1.305 157 S CA -0.581 57.099 58.200 -0.866 0.000 1.022 157 S CB 0.562 63.436 63.200 -0.543 0.000 0.940 157 S HN 0.611 nan 8.310 nan 0.000 0.525 158 D N 1.772 122.136 120.400 -0.061 0.000 2.417 158 D HA 0.235 4.875 4.640 -0.000 0.000 0.207 158 D C 0.009 176.350 176.300 0.068 0.000 1.075 158 D CA 0.290 54.305 54.000 0.026 0.000 0.851 158 D CB 0.552 41.407 40.800 0.091 0.000 0.976 158 D HN 0.503 nan 8.370 nan 0.000 0.505 159 A N 0.596 123.468 122.820 0.088 0.000 2.709 159 A HA 0.277 4.597 4.320 -0.000 0.000 0.332 159 A C 0.332 177.966 177.584 0.084 0.000 1.241 159 A CA -0.656 51.453 52.037 0.120 0.000 0.782 159 A CB -0.198 18.887 19.000 0.142 0.000 1.109 159 A HN -0.002 nan 8.150 nan 0.000 0.472 160 F N 1.560 121.450 119.950 -0.100 0.000 2.115 160 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 160 F C 1.130 176.695 175.800 -0.391 0.000 1.092 160 F CA 2.404 60.228 58.000 -0.293 0.000 1.245 160 F CB 0.010 38.768 39.000 -0.403 0.000 0.995 160 F HN 0.678 nan 8.300 nan 0.000 0.481 161 Y N -0.245 120.159 120.300 0.173 0.000 2.485 161 Y HA 0.459 5.009 4.550 -0.000 0.000 0.260 161 Y C 0.998 176.908 175.900 0.016 0.000 1.173 161 Y CA -0.318 57.828 58.100 0.077 0.000 1.252 161 Y CB -0.574 37.975 38.460 0.148 0.000 1.123 161 Y HN 0.029 nan 8.280 nan 0.000 0.524 162 A N 1.273 124.167 122.820 0.123 0.000 2.477 162 A HA 0.437 4.757 4.320 -0.000 0.000 0.246 162 A C 0.504 178.128 177.584 0.067 0.000 1.078 162 A CA 0.200 52.304 52.037 0.112 0.000 0.770 162 A CB -0.225 18.856 19.000 0.134 0.000 1.011 162 A HN 0.473 nan 8.150 nan 0.000 0.494 163 E N 1.267 121.514 120.200 0.079 0.000 2.331 163 E HA 0.490 4.840 4.350 -0.000 0.000 0.272 163 E C -0.683 175.974 176.600 0.096 0.000 1.036 163 E CA -0.153 56.284 56.400 0.061 0.000 0.864 163 E CB 0.903 30.638 29.700 0.058 0.000 1.035 163 E HN 0.698 nan 8.360 nan 0.000 0.408 164 D N 1.075 121.540 120.400 0.108 0.000 2.354 164 D HA 0.022 4.662 4.640 -0.000 0.000 0.230 164 D C 0.887 177.279 176.300 0.153 0.000 1.361 164 D CA -0.015 54.087 54.000 0.170 0.000 0.992 164 D CB 0.590 41.596 40.800 0.343 0.000 1.409 164 D HN 0.617 nan 8.370 nan 0.000 0.573 165 E N 1.575 121.829 120.200 0.089 0.000 2.130 165 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 165 E C 0.900 177.543 176.600 0.071 0.000 0.998 165 E CA 1.631 58.071 56.400 0.066 0.000 0.806 165 E CB -0.076 29.645 29.700 0.036 0.000 0.738 165 E HN 0.420 nan 8.360 nan 0.000 0.459 166 E N 0.648 120.883 120.200 0.059 0.000 2.496 166 E HA 0.187 4.537 4.350 -0.000 0.000 0.202 166 E C 0.829 177.445 176.600 0.028 0.000 1.021 166 E CA -0.261 56.150 56.400 0.018 0.000 1.015 166 E CB -1.058 28.611 29.700 -0.053 0.000 1.102 166 E HN 0.378 nan 8.360 nan 0.000 0.452 167 F N 0.655 120.603 119.950 -0.003 0.000 2.032 167 F HA -0.310 4.217 4.527 -0.000 0.000 0.297 167 F C 2.250 178.117 175.800 0.111 0.000 1.125 167 F CA 2.863 60.911 58.000 0.081 0.000 1.202 167 F CB -0.411 38.663 39.000 0.124 0.000 0.958 167 F HN 0.172 nan 8.300 nan 0.000 0.491 168 V N 0.393 120.483 119.914 0.293 0.000 2.287 168 V HA -0.348 3.772 4.120 -0.000 0.000 0.248 168 V C 2.379 178.476 176.094 0.004 0.000 1.053 168 V CA 2.422 64.820 62.300 0.164 0.000 1.027 168 V CB -0.775 31.146 31.823 0.163 0.000 0.646 168 V HN 0.320 nan 8.190 nan 0.000 0.447 169 K N -0.084 120.301 120.400 -0.025 0.000 2.097 169 K HA -0.199 4.121 4.320 -0.000 0.000 0.205 169 K C 2.314 178.815 176.600 -0.165 0.000 1.050 169 K CA 1.412 57.656 56.287 -0.072 0.000 0.938 169 K CB -0.206 32.260 32.500 -0.058 0.000 0.718 169 K HN 0.405 nan 8.250 nan 0.000 0.442 170 K N 0.364 120.595 120.400 -0.282 0.000 2.002 170 K HA -0.186 4.134 4.320 -0.000 0.000 0.209 170 K C 1.774 178.008 176.600 -0.609 0.000 1.048 170 K CA 1.708 57.688 56.287 -0.512 0.000 0.930 170 K CB -0.167 31.887 32.500 -0.742 0.000 0.714 170 K HN 0.211 nan 8.250 nan 0.000 0.438 171 W N 1.109 122.165 121.300 -0.407 0.000 2.467 171 W HA -0.093 4.567 4.660 -0.000 0.000 0.275 171 W C 2.595 178.988 176.519 -0.210 0.000 1.239 171 W CA 0.920 58.027 57.345 -0.395 0.000 1.266 171 W CB -0.081 29.030 29.460 -0.582 0.000 1.112 171 W HN 0.262 nan 8.180 nan 0.000 0.576 172 S N -0.504 115.206 115.700 0.015 0.000 2.414 172 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 172 S C 1.831 176.427 174.600 -0.006 0.000 1.022 172 S CA 1.135 59.347 58.200 0.020 0.000 0.958 172 S CB -0.999 62.203 63.200 0.004 0.000 0.797 172 S HN 0.188 nan 8.310 nan 0.000 0.493 173 S N 1.316 116.978 115.700 -0.063 0.000 2.522 173 S HA 0.141 4.611 4.470 -0.000 0.000 0.227 173 S C 1.545 176.100 174.600 -0.075 0.000 0.986 173 S CA -0.114 58.044 58.200 -0.071 0.000 0.929 173 S CB -0.381 62.753 63.200 -0.109 0.000 0.769 173 S HN 0.535 nan 8.310 nan 0.000 0.529 174 R N 0.428 120.883 120.500 -0.074 0.000 2.388 174 R HA 0.309 4.649 4.340 -0.000 0.000 0.247 174 R C 1.239 177.559 176.300 0.035 0.000 0.931 174 R CA 0.387 56.458 56.100 -0.048 0.000 1.082 174 R CB 0.052 30.296 30.300 -0.092 0.000 1.135 174 R HN 0.553 nan 8.270 nan 0.000 0.525 175 G N 0.986 109.813 108.800 0.044 0.000 2.136 175 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.242 175 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.242 175 G C -0.452 174.509 174.900 0.102 0.000 0.989 175 G CA -0.377 44.766 45.100 0.071 0.000 0.682 175 G HN 0.304 nan 8.290 nan 0.000 0.522 176 N N 0.095 118.867 118.700 0.119 0.000 2.430 176 N HA 0.567 5.307 4.740 -0.000 0.000 0.292 176 N C 1.487 177.053 175.510 0.093 0.000 1.051 176 N CA -0.027 53.102 53.050 0.131 0.000 0.917 176 N CB 1.336 39.933 38.487 0.184 0.000 1.164 176 N HN 0.435 nan 8.380 nan 0.000 0.484 177 I N -2.055 118.559 120.570 0.074 0.000 3.956 177 I HA 0.508 4.678 4.170 -0.000 0.000 0.333 177 I C 0.401 176.507 176.117 -0.018 0.000 1.302 177 I CA -0.148 61.160 61.300 0.014 0.000 1.122 177 I CB 0.370 38.382 38.000 0.019 0.000 1.013 177 I HN 0.273 nan 8.210 nan 0.000 0.405 178 A N 0.561 123.398 122.820 0.027 0.000 2.599 178 A HA 0.770 5.090 4.320 -0.000 0.000 0.290 178 A C -1.521 176.087 177.584 0.040 0.000 1.101 178 A CA -0.488 51.559 52.037 0.016 0.000 0.674 178 A CB 2.034 21.034 19.000 -0.000 0.000 1.277 178 A HN 0.054 nan 8.150 nan 0.000 0.419 179 V N 0.701 120.630 119.914 0.025 0.000 2.638 179 V HA 0.819 4.939 4.120 -0.000 0.000 0.306 179 V C -0.817 175.235 176.094 -0.069 0.000 1.052 179 V CA 0.171 62.468 62.300 -0.005 0.000 0.885 179 V CB 1.661 33.566 31.823 0.137 0.000 0.999 179 V HN 1.469 nan 8.190 nan 0.000 0.424 180 E N 5.502 125.612 120.200 -0.150 0.000 2.350 180 E HA 0.564 4.914 4.350 -0.000 0.000 0.243 180 E C -0.479 175.998 176.600 -0.205 0.000 0.959 180 E CA -0.632 55.693 56.400 -0.124 0.000 0.883 180 E CB 1.402 31.051 29.700 -0.085 0.000 1.820 180 E HN 0.419 nan 8.360 nan 0.000 0.441 181 M N -0.759 118.751 119.600 -0.151 0.000 2.268 181 M HA 0.338 4.818 4.480 -0.000 0.000 0.355 181 M C 0.011 176.205 176.300 -0.177 0.000 0.938 181 M CA 0.174 55.371 55.300 -0.171 0.000 1.025 181 M CB 0.778 33.327 32.600 -0.085 0.000 1.773 181 M HN 0.447 nan 8.290 nan 0.000 0.613 182 E N -0.530 119.546 120.200 -0.206 0.000 2.508 182 E HA 0.136 4.486 4.350 -0.000 0.000 0.217 182 E C 1.518 177.899 176.600 -0.366 0.000 0.896 182 E CA 0.197 56.428 56.400 -0.283 0.000 1.118 182 E CB 0.093 29.567 29.700 -0.378 0.000 1.133 182 E HN 0.319 nan 8.360 nan 0.000 0.526 183 C N 1.155 120.213 119.300 -0.404 0.000 2.413 183 C HA -0.137 4.323 4.460 -0.000 0.000 0.276 183 C C 2.793 177.335 174.990 -0.746 0.000 1.236 183 C CA 1.355 59.934 59.018 -0.732 0.000 1.735 183 C CB -0.911 26.446 27.740 -0.637 0.000 2.031 183 C HN 0.581 nan 8.230 nan 0.000 0.474 184 A N 0.066 122.690 122.820 -0.328 0.000 1.908 184 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 184 A C 2.181 179.728 177.584 -0.062 0.000 1.181 184 A CA 2.707 54.663 52.037 -0.136 0.000 0.627 184 A CB -1.163 17.780 19.000 -0.095 0.000 0.818 184 A HN 0.597 nan 8.150 nan 0.000 0.445 185 T N -0.043 114.433 114.554 -0.132 0.000 2.708 185 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 185 T C 1.856 176.402 174.700 -0.256 0.000 1.037 185 T CA 1.460 63.394 62.100 -0.278 0.000 1.146 185 T CB -0.416 68.243 68.868 -0.349 0.000 0.865 185 T HN 0.357 nan 8.240 nan 0.000 0.435 186 L N 0.779 121.821 121.223 -0.301 0.000 1.970 186 L HA -0.012 4.328 4.340 -0.000 0.000 0.212 186 L C 2.085 178.963 176.870 0.014 0.000 1.071 186 L CA 1.793 56.502 54.840 -0.217 0.000 0.751 186 L CB -1.007 40.859 42.059 -0.321 0.000 0.889 186 L HN 0.329 nan 8.230 nan 0.000 0.432 187 F N -0.674 119.260 119.950 -0.027 0.000 2.069 187 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 187 F C 2.371 178.154 175.800 -0.029 0.000 1.113 187 F CA 1.311 59.312 58.000 0.002 0.000 1.214 187 F CB -1.021 37.991 39.000 0.019 0.000 0.978 187 F HN 0.109 nan 8.300 nan 0.000 0.474 188 T N 0.808 115.451 114.554 0.148 0.000 2.708 188 T HA -0.216 4.134 4.350 -0.000 0.000 0.266 188 T C 1.809 176.443 174.700 -0.110 0.000 1.037 188 T CA 1.226 63.351 62.100 0.042 0.000 1.146 188 T CB -0.550 68.370 68.868 0.088 0.000 0.865 188 T HN 0.061 nan 8.240 nan 0.000 0.435 189 L N 1.136 122.226 121.223 -0.222 0.000 2.141 189 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 189 L C 2.445 179.042 176.870 -0.455 0.000 1.094 189 L CA 1.508 56.089 54.840 -0.433 0.000 0.763 189 L CB -0.770 41.006 42.059 -0.473 0.000 0.908 189 L HN 0.104 nan 8.230 nan 0.000 0.437 190 S N -0.803 114.811 115.700 -0.145 0.000 2.402 190 S HA -0.155 4.315 4.470 -0.000 0.000 0.229 190 S C 1.949 176.454 174.600 -0.159 0.000 1.021 190 S CA 1.007 59.189 58.200 -0.031 0.000 0.974 190 S CB -0.170 63.217 63.200 0.312 0.000 0.800 190 S HN 0.280 nan 8.310 nan 0.000 0.484 191 K N 1.395 121.735 120.400 -0.099 0.000 2.026 191 K HA 0.050 4.370 4.320 -0.000 0.000 0.208 191 K C 1.868 178.372 176.600 -0.161 0.000 1.048 191 K CA 0.958 57.196 56.287 -0.082 0.000 0.929 191 K CB -0.757 31.727 32.500 -0.026 0.000 0.713 191 K HN 0.168 nan 8.250 nan 0.000 0.439 192 V N 1.055 120.830 119.914 -0.233 0.000 2.427 192 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 192 V C 1.780 177.666 176.094 -0.347 0.000 1.051 192 V CA 1.452 63.604 62.300 -0.245 0.000 1.048 192 V CB -0.290 31.384 31.823 -0.248 0.000 0.666 192 V HN 0.197 nan 8.190 nan 0.000 0.456 193 K N -0.165 119.859 120.400 -0.627 0.000 2.393 193 K HA 0.223 4.543 4.320 -0.000 0.000 0.193 193 K C 1.509 177.717 176.600 -0.654 0.000 1.026 193 K CA 0.812 56.589 56.287 -0.850 0.000 1.064 193 K CB 0.257 31.619 32.500 -1.896 0.000 0.833 193 K HN 0.550 nan 8.250 nan 0.000 0.521 194 G N 1.388 109.944 108.800 -0.407 0.000 2.136 194 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.242 194 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.242 194 G C -0.332 174.603 174.900 0.057 0.000 0.989 194 G CA -0.128 44.891 45.100 -0.135 0.000 0.682 194 G HN 0.075 nan 8.290 nan 0.000 0.522 195 W N 0.331 121.683 121.300 0.087 0.000 2.303 195 W HA 0.638 5.298 4.660 0.000 0.000 0.334 195 W C 0.625 177.219 176.519 0.125 0.000 1.197 195 W CA -1.337 56.092 57.345 0.140 0.000 1.262 195 W CB 0.566 30.210 29.460 0.306 0.000 1.153 195 W HN -0.023 nan 8.180 nan 0.000 0.596 196 K N 1.881 122.485 120.400 0.341 0.000 2.264 196 K HA 0.446 4.766 4.320 -0.000 0.000 0.277 196 K C -0.358 176.394 176.600 0.254 0.000 1.067 196 K CA -0.116 56.300 56.287 0.214 0.000 0.900 196 K CB 1.070 33.640 32.500 0.115 0.000 1.124 196 K HN 0.214 nan 8.250 nan 0.000 0.469 197 S N 1.088 116.944 115.700 0.261 0.000 2.599 197 S HA 0.853 5.323 4.470 -0.000 0.000 0.287 197 S C -1.109 173.626 174.600 0.225 0.000 1.105 197 S CA -0.865 57.520 58.200 0.307 0.000 0.899 197 S CB 2.041 65.495 63.200 0.424 0.000 1.100 197 S HN 0.701 nan 8.310 nan 0.000 0.482 198 A N 0.912 123.892 122.820 0.267 0.000 2.568 198 A HA 0.939 5.259 4.320 -0.000 0.000 0.291 198 A C -1.206 176.571 177.584 0.321 0.000 1.159 198 A CA -0.762 51.408 52.037 0.222 0.000 0.679 198 A CB 1.558 20.606 19.000 0.079 0.000 1.285 198 A HN 0.636 nan 8.150 nan 0.000 0.428 199 T N -0.077 114.644 114.554 0.279 0.000 3.097 199 T HA 0.565 4.915 4.350 -0.000 0.000 0.332 199 T C -1.475 173.318 174.700 0.156 0.000 1.269 199 T CA -0.334 61.913 62.100 0.244 0.000 1.076 199 T CB 1.520 70.550 68.868 0.269 0.000 1.209 199 T HN 0.983 nan 8.240 nan 0.000 0.474 200 V N 3.747 123.763 119.914 0.169 0.000 2.735 200 V HA 0.678 4.798 4.120 -0.000 0.000 0.310 200 V C -0.811 175.419 176.094 0.227 0.000 1.061 200 V CA -0.861 61.515 62.300 0.127 0.000 0.913 200 V CB 1.887 33.743 31.823 0.056 0.000 1.005 200 V HN 0.706 nan 8.190 nan 0.000 0.428 201 L N 3.684 125.012 121.223 0.174 0.000 2.381 201 L HA 0.671 5.011 4.340 -0.000 0.000 0.268 201 L C -0.715 176.244 176.870 0.149 0.000 0.997 201 L CA -0.971 53.930 54.840 0.102 0.000 0.818 201 L CB 2.286 44.376 42.059 0.052 0.000 1.310 201 L HN 0.332 nan 8.230 nan 0.000 0.416 202 V N 3.086 123.010 119.914 0.016 0.000 2.432 202 V HA 0.206 4.326 4.120 -0.000 0.000 0.275 202 V C 0.223 176.265 176.094 -0.086 0.000 1.043 202 V CA -0.657 61.632 62.300 -0.018 0.000 0.925 202 V CB 1.676 33.455 31.823 -0.073 0.000 0.985 202 V HN 0.414 nan 8.190 nan 0.000 0.466 203 V N 5.407 125.254 119.914 -0.112 0.000 2.439 203 V HA 0.130 4.250 4.120 -0.000 0.000 0.271 203 V C 1.187 177.189 176.094 -0.153 0.000 1.040 203 V CA 0.747 62.977 62.300 -0.117 0.000 1.002 203 V CB 1.018 32.773 31.823 -0.114 0.000 1.000 203 V HN 1.106 nan 8.190 nan 0.000 0.477 204 S N 1.660 117.262 115.700 -0.163 0.000 2.559 204 S HA 0.250 4.720 4.470 -0.000 0.000 0.226 204 S C 0.074 174.495 174.600 -0.299 0.000 1.000 204 S CA -0.212 57.855 58.200 -0.222 0.000 0.948 204 S CB 0.284 63.364 63.200 -0.199 0.000 0.870 204 S HN 0.733 nan 8.310 nan 0.000 0.497 205 D N 0.534 120.797 120.400 -0.228 0.000 2.654 205 D HA 0.357 4.997 4.640 -0.000 0.000 0.231 205 D C -2.136 174.071 176.300 -0.155 0.000 1.239 205 D CA -0.347 53.516 54.000 -0.229 0.000 0.790 205 D CB 1.593 42.277 40.800 -0.194 0.000 1.480 205 D HN 0.017 nan 8.370 nan 0.000 0.442 206 N N 3.266 121.887 118.700 -0.130 0.000 2.491 206 N HA 0.247 4.987 4.740 -0.000 0.000 0.274 206 N C 0.313 175.785 175.510 -0.063 0.000 1.023 206 N CA -0.330 52.658 53.050 -0.103 0.000 0.902 206 N CB 1.299 39.723 38.487 -0.106 0.000 1.267 206 N HN 0.472 nan 8.380 nan 0.000 0.503 207 L N 1.916 123.113 121.223 -0.043 0.000 2.492 207 L HA 0.123 4.463 4.340 -0.000 0.000 0.223 207 L C 1.906 178.781 176.870 0.009 0.000 1.132 207 L CA 0.537 55.374 54.840 -0.006 0.000 0.850 207 L CB -0.050 42.031 42.059 0.036 0.000 0.966 207 L HN 0.511 nan 8.230 nan 0.000 0.454 208 A N -0.486 122.323 122.820 -0.018 0.000 2.044 208 A HA 0.010 4.330 4.320 -0.000 0.000 0.213 208 A C 1.143 178.717 177.584 -0.017 0.000 1.169 208 A CA 0.325 52.351 52.037 -0.018 0.000 0.724 208 A CB 0.195 19.162 19.000 -0.054 0.000 0.840 208 A HN 0.160 nan 8.150 nan 0.000 0.463 209 K N -0.002 120.383 120.400 -0.025 0.000 2.483 209 K HA 0.456 4.776 4.320 -0.000 0.000 0.256 209 K C 1.052 177.658 176.600 0.010 0.000 0.961 209 K CA 0.076 56.358 56.287 -0.008 0.000 0.873 209 K CB 0.874 33.361 32.500 -0.021 0.000 1.107 209 K HN 0.288 nan 8.250 nan 0.000 0.432 210 G N 3.065 111.881 108.800 0.025 0.000 2.774 210 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.760 210 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.760 210 G C 0.472 175.411 174.900 0.066 0.000 1.114 210 G CA 0.595 45.722 45.100 0.045 0.000 0.849 210 G HN 0.801 nan 8.290 nan 0.000 0.796 211 G N -1.428 107.437 108.800 0.108 0.000 4.885 211 G HA2 0.528 4.488 3.960 -0.000 0.000 0.263 211 G HA3 0.528 4.488 3.960 -0.000 0.000 0.263 211 G C -0.089 174.998 174.900 0.313 0.000 1.168 211 G CA -0.359 44.859 45.100 0.196 0.000 0.906 211 G HN 0.516 nan 8.290 nan 0.000 0.575 212 I N 0.153 120.835 120.570 0.186 0.000 2.892 212 I HA 0.376 4.546 4.170 -0.000 0.000 0.287 212 I C 0.158 176.441 176.117 0.277 0.000 1.205 212 I CA -0.097 61.324 61.300 0.203 0.000 1.409 212 I CB 0.393 38.446 38.000 0.089 0.000 1.367 212 I HN 0.238 nan 8.210 nan 0.000 0.597 213 W N 4.609 125.910 121.300 0.001 0.000 3.205 213 W HA 0.741 5.401 4.660 -0.000 0.000 0.336 213 W C -1.240 175.279 176.519 0.001 0.000 1.171 213 W CA -0.377 56.968 57.345 0.001 0.000 1.035 213 W CB 0.835 30.297 29.460 0.003 0.000 1.500 213 W HN 0.154 nan 8.180 nan 0.000 0.602 214 I N -1.395 119.333 120.570 0.263 0.000 2.802 214 I HA 0.523 4.693 4.170 -0.000 0.000 0.298 214 I C -0.051 176.181 176.117 0.192 0.000 1.176 214 I CA -1.346 60.043 61.300 0.150 0.000 1.025 214 I CB 0.566 38.590 38.000 0.039 0.000 1.243 214 I HN 0.150 nan 8.210 nan 0.000 0.424 215 T N 2.252 116.885 114.554 0.132 0.000 2.906 215 T HA 0.083 4.433 4.350 -0.000 0.000 0.320 215 T C 1.148 175.914 174.700 0.110 0.000 1.088 215 T CA -0.170 62.001 62.100 0.118 0.000 1.120 215 T CB 0.484 69.398 68.868 0.077 0.000 1.000 215 T HN 0.594 nan 8.240 nan 0.000 0.550 216 K N 1.483 121.948 120.400 0.109 0.000 2.063 216 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 216 K C 2.302 178.938 176.600 0.061 0.000 1.048 216 K CA 1.738 58.078 56.287 0.090 0.000 0.928 216 K CB -0.225 32.324 32.500 0.081 0.000 0.713 216 K HN 0.833 nan 8.250 nan 0.000 0.442 217 E N 0.384 120.617 120.200 0.055 0.000 2.072 217 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 217 E C 1.660 178.289 176.600 0.048 0.000 0.985 217 E CA 1.148 57.576 56.400 0.047 0.000 0.801 217 E CB -0.339 29.386 29.700 0.041 0.000 0.750 217 E HN 0.329 nan 8.360 nan 0.000 0.452 218 E N 0.980 121.210 120.200 0.050 0.000 2.160 218 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 218 E C 2.167 178.790 176.600 0.038 0.000 0.991 218 E CA 0.839 57.267 56.400 0.046 0.000 0.810 218 E CB -0.135 29.593 29.700 0.047 0.000 0.742 218 E HN 0.301 nan 8.360 nan 0.000 0.466 219 L N 0.990 122.232 121.223 0.032 0.000 2.072 219 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 219 L C 2.206 179.097 176.870 0.036 0.000 1.079 219 L CA 1.263 56.111 54.840 0.013 0.000 0.752 219 L CB -0.118 41.939 42.059 -0.004 0.000 0.906 219 L HN 0.148 nan 8.230 nan 0.000 0.436 220 E N -0.120 120.106 120.200 0.044 0.000 2.110 220 E HA -0.311 4.039 4.350 -0.000 0.000 0.193 220 E C 2.013 178.659 176.600 0.077 0.000 0.988 220 E CA 1.238 57.670 56.400 0.055 0.000 0.804 220 E CB -0.029 29.698 29.700 0.045 0.000 0.745 220 E HN 0.388 nan 8.360 nan 0.000 0.458 221 K N 0.983 121.427 120.400 0.074 0.000 2.057 221 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 221 K C 2.403 179.085 176.600 0.137 0.000 1.049 221 K CA 1.447 57.786 56.287 0.088 0.000 0.931 221 K CB -0.142 32.401 32.500 0.072 0.000 0.714 221 K HN -0.042 nan 8.250 nan 0.000 0.440 222 S N -0.047 115.734 115.700 0.136 0.000 2.359 222 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 222 S C 1.912 176.730 174.600 0.364 0.000 1.035 222 S CA 1.570 59.893 58.200 0.206 0.000 1.018 222 S CB -0.300 62.918 63.200 0.030 0.000 0.876 222 S HN 0.223 nan 8.310 nan 0.000 0.448 223 V N 2.287 122.354 119.914 0.255 0.000 2.295 223 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 223 V C 2.691 179.001 176.094 0.360 0.000 1.049 223 V CA 1.856 64.355 62.300 0.332 0.000 1.024 223 V CB -0.588 31.331 31.823 0.161 0.000 0.648 223 V HN 0.495 nan 8.190 nan 0.000 0.447 224 M N -0.413 119.309 119.600 0.203 0.000 2.086 224 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 224 M C 2.070 178.416 176.300 0.077 0.000 1.067 224 M CA 1.748 57.121 55.300 0.121 0.000 1.116 224 M CB -1.369 31.278 32.600 0.077 0.000 1.348 224 M HN 0.360 nan 8.290 nan 0.000 0.407 225 D N -0.063 120.402 120.400 0.108 0.000 2.123 225 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 225 D C 1.975 178.190 176.300 -0.141 0.000 0.992 225 D CA 1.722 55.735 54.000 0.023 0.000 0.833 225 D CB -0.498 40.371 40.800 0.115 0.000 0.954 225 D HN 0.463 nan 8.370 nan 0.000 0.455 226 G N 0.725 109.525 108.800 -0.000 0.000 2.408 226 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 226 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 226 G C 1.738 176.297 174.900 -0.569 0.000 1.150 226 G CA 1.132 46.065 45.100 -0.278 0.000 0.776 226 G HN 0.385 nan 8.290 nan 0.000 0.542 227 A N 0.921 123.469 122.820 -0.453 0.000 1.908 227 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 227 A C 2.298 179.640 177.584 -0.404 0.000 1.181 227 A CA 2.072 53.792 52.037 -0.529 0.000 0.627 227 A CB -0.362 18.541 19.000 -0.161 0.000 0.818 227 A HN 0.391 nan 8.150 nan 0.000 0.445 228 K N -0.391 119.836 120.400 -0.288 0.000 2.057 228 K HA -0.025 4.295 4.320 -0.000 0.000 0.207 228 K C 2.301 178.724 176.600 -0.294 0.000 1.049 228 K CA 1.133 57.294 56.287 -0.211 0.000 0.931 228 K CB -0.319 32.119 32.500 -0.103 0.000 0.714 228 K HN 0.441 nan 8.250 nan 0.000 0.440 229 A N 0.839 123.373 122.820 -0.477 0.000 1.933 229 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 229 A C 2.342 179.714 177.584 -0.354 0.000 1.175 229 A CA 1.342 53.034 52.037 -0.574 0.000 0.628 229 A CB -0.592 17.582 19.000 -1.377 0.000 0.814 229 A HN 0.073 nan 8.150 nan 0.000 0.444 230 V N 0.026 119.736 119.914 -0.340 0.000 2.358 230 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 230 V C 2.545 178.487 176.094 -0.254 0.000 1.047 230 V CA 1.889 64.065 62.300 -0.207 0.000 1.035 230 V CB -0.700 30.943 31.823 -0.300 0.000 0.658 230 V HN 0.572 nan 8.190 nan 0.000 0.452 231 L N -0.217 120.765 121.223 -0.402 0.000 2.131 231 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 231 L C 2.354 178.984 176.870 -0.400 0.000 1.092 231 L CA 1.449 55.924 54.840 -0.608 0.000 0.759 231 L CB -0.705 40.596 42.059 -1.263 0.000 0.903 231 L HN 0.375 nan 8.230 nan 0.000 0.435 232 D N -0.731 119.556 120.400 -0.188 0.000 2.117 232 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 232 D C 2.145 178.428 176.300 -0.029 0.000 0.982 232 D CA 1.655 55.663 54.000 0.013 0.000 0.828 232 D CB -0.177 40.619 40.800 -0.006 0.000 0.967 232 D HN 0.273 nan 8.370 nan 0.000 0.464 233 T N 1.502 116.014 114.554 -0.071 0.000 2.674 233 T HA -0.063 4.287 4.350 -0.000 0.000 0.265 233 T C 2.207 176.880 174.700 -0.046 0.000 1.039 233 T CA 0.379 62.451 62.100 -0.047 0.000 1.150 233 T CB -0.363 68.484 68.868 -0.034 0.000 0.864 233 T HN 0.107 nan 8.240 nan 0.000 0.427 234 L N 1.301 122.480 121.223 -0.073 0.000 2.187 234 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 234 L C 2.390 179.233 176.870 -0.045 0.000 1.100 234 L CA 1.502 56.300 54.840 -0.069 0.000 0.765 234 L CB -0.597 41.398 42.059 -0.107 0.000 0.904 234 L HN 0.481 nan 8.230 nan 0.000 0.437 235 T N -5.033 109.509 114.554 -0.019 0.000 3.134 235 T HA 0.137 4.487 4.350 -0.000 0.000 0.260 235 T C 0.696 175.411 174.700 0.024 0.000 1.027 235 T CA 0.069 62.184 62.100 0.026 0.000 0.913 235 T CB 0.075 69.013 68.868 0.117 0.000 1.046 235 T HN 0.257 nan 8.240 nan 0.000 0.553 236 S N 0.000 115.703 115.700 0.005 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.201 58.200 0.001 0.000 1.107 236 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517