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_B 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 -0.000 0.000 1.280 2 N CA 0.000 53.051 53.050 0.002 0.000 0.885 2 N CB 0.000 38.484 38.487 -0.006 0.000 1.341 3 P HA 0.026 nan 4.420 nan 0.000 0.264 3 P C 1.111 178.397 177.300 -0.023 0.000 1.183 3 P CA -0.319 62.788 63.100 0.013 0.000 0.763 3 P CB 0.742 32.452 31.700 0.016 0.000 0.807 4 V N -0.808 119.067 119.914 -0.065 0.000 3.660 4 V HA 0.093 4.213 4.120 -0.000 0.000 0.276 4 V C 0.812 176.690 176.094 -0.361 0.000 1.317 4 V CA 0.888 63.060 62.300 -0.213 0.000 1.097 4 V CB -0.990 30.657 31.823 -0.293 0.000 0.863 4 V HN 0.509 nan 8.190 nan 0.000 0.438 5 H N 0.026 119.077 119.070 -0.031 0.000 2.426 5 H HA 0.478 5.034 4.556 -0.000 0.000 0.286 5 H C 0.538 175.853 175.328 -0.021 0.000 0.990 5 H CA 0.187 56.218 56.048 -0.028 0.000 1.237 5 H CB 0.476 30.152 29.762 -0.144 0.000 1.466 5 H HN 0.221 nan 8.280 nan 0.000 0.525 6 I N 3.028 123.632 120.570 0.057 0.000 2.287 6 I HA 0.048 4.218 4.170 -0.000 0.000 0.290 6 I C 0.200 176.325 176.117 0.013 0.000 1.069 6 I CA 0.321 61.634 61.300 0.022 0.000 1.237 6 I CB 0.475 38.463 38.000 -0.021 0.000 1.418 6 I HN 0.347 nan 8.210 nan 0.000 0.481 7 L N 5.021 126.252 121.223 0.014 0.000 2.645 7 L HA 0.265 4.605 4.340 -0.000 0.000 0.234 7 L C 1.395 178.261 176.870 -0.005 0.000 1.165 7 L CA -0.188 54.652 54.840 -0.000 0.000 0.944 7 L CB -0.383 41.675 42.059 -0.002 0.000 1.149 7 L HN 0.600 nan 8.230 nan 0.000 0.446 8 A N 0.583 123.399 122.820 -0.006 0.000 2.507 8 A HA 0.200 4.520 4.320 -0.000 0.000 0.235 8 A C 0.474 178.052 177.584 -0.009 0.000 1.070 8 A CA -0.013 52.016 52.037 -0.012 0.000 0.768 8 A CB 0.311 19.303 19.000 -0.014 0.000 1.011 8 A HN 0.098 nan 8.150 nan 0.000 0.502 9 K N 0.767 121.161 120.400 -0.010 0.000 2.154 9 K HA 0.174 4.494 4.320 -0.000 0.000 0.264 9 K C -0.016 176.580 176.600 -0.006 0.000 1.008 9 K CA -0.656 55.627 56.287 -0.007 0.000 0.937 9 K CB 0.791 33.286 32.500 -0.007 0.000 1.002 9 K HN 0.609 nan 8.250 nan 0.000 0.469 10 K N 0.418 120.816 120.400 -0.004 0.000 2.436 10 K HA 0.089 4.409 4.320 -0.000 0.000 0.282 10 K C 0.798 177.396 176.600 -0.004 0.000 1.044 10 K CA 1.356 57.642 56.287 -0.003 0.000 1.028 10 K CB -0.448 32.051 32.500 -0.000 0.000 0.919 10 K HN 0.761 nan 8.250 nan 0.000 0.474 11 G N 3.580 112.376 108.800 -0.007 0.000 2.218 11 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 11 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 11 G C 0.645 175.541 174.900 -0.008 0.000 0.994 11 G CA 0.218 45.314 45.100 -0.007 0.000 0.637 11 G HN 0.643 nan 8.290 nan 0.000 0.505 12 E N -0.347 119.848 120.200 -0.008 0.000 2.489 12 E HA 0.315 4.665 4.350 -0.000 0.000 0.193 12 E C 0.253 176.848 176.600 -0.008 0.000 1.057 12 E CA 0.314 56.710 56.400 -0.007 0.000 0.866 12 E CB 0.753 30.448 29.700 -0.008 0.000 0.916 12 E HN 0.317 nan 8.360 nan 0.000 0.500 13 V N 1.503 121.408 119.914 -0.015 0.000 2.448 13 V HA 0.421 4.541 4.120 -0.000 0.000 0.295 13 V C 0.116 176.187 176.094 -0.039 0.000 1.025 13 V CA -0.780 61.507 62.300 -0.023 0.000 0.859 13 V CB 1.429 33.237 31.823 -0.025 0.000 0.988 13 V HN 0.121 nan 8.190 nan 0.000 0.431 14 A N 3.361 126.153 122.820 -0.046 0.000 2.346 14 A HA 0.382 4.702 4.320 -0.000 0.000 0.252 14 A C 1.021 178.534 177.584 -0.119 0.000 1.089 14 A CA -0.102 51.897 52.037 -0.064 0.000 0.797 14 A CB 0.222 19.191 19.000 -0.051 0.000 1.047 14 A HN 0.928 nan 8.150 nan 0.000 0.494 15 E N -0.108 120.020 120.200 -0.119 0.000 2.152 15 E HA -0.086 4.264 4.350 -0.000 0.000 0.192 15 E C 0.096 176.545 176.600 -0.253 0.000 0.983 15 E CA 0.720 57.019 56.400 -0.170 0.000 0.818 15 E CB 0.062 29.695 29.700 -0.111 0.000 0.758 15 E HN 0.523 nan 8.360 nan 0.000 0.467 16 R N 0.914 121.302 120.500 -0.187 0.000 2.229 16 R HA 0.370 4.710 4.340 -0.000 0.000 0.328 16 R C -1.061 175.129 176.300 -0.183 0.000 1.009 16 R CA -0.322 55.662 56.100 -0.192 0.000 0.864 16 R CB 1.868 32.102 30.300 -0.110 0.000 1.085 16 R HN -0.147 nan 8.270 nan 0.000 0.453 17 V N 4.799 124.577 119.914 -0.227 0.000 2.638 17 V HA 0.304 4.424 4.120 -0.000 0.000 0.306 17 V C -0.510 175.596 176.094 0.019 0.000 1.052 17 V CA -0.867 61.373 62.300 -0.099 0.000 0.885 17 V CB 2.180 33.951 31.823 -0.086 0.000 0.999 17 V HN 0.638 nan 8.190 nan 0.000 0.424 18 L N 6.487 127.735 121.223 0.042 0.000 2.264 18 L HA 0.723 5.063 4.340 -0.000 0.000 0.289 18 L C -0.372 176.583 176.870 0.141 0.000 1.044 18 L CA -0.501 54.385 54.840 0.077 0.000 0.807 18 L CB 1.356 43.425 42.059 0.017 0.000 1.192 18 L HN 0.675 nan 8.230 nan 0.000 0.425 19 V N 4.384 124.418 119.914 0.200 0.000 2.513 19 V HA 0.790 4.910 4.120 -0.000 0.000 0.299 19 V C -0.330 175.894 176.094 0.217 0.000 1.035 19 V CA -0.511 61.925 62.300 0.228 0.000 0.889 19 V CB 1.458 33.454 31.823 0.288 0.000 0.988 19 V HN 0.570 nan 8.190 nan 0.000 0.440 20 V N 1.572 121.522 119.914 0.060 0.000 2.962 20 V HA 0.897 5.017 4.120 -0.000 0.000 0.313 20 V C 0.922 176.669 176.094 -0.578 0.000 1.099 20 V CA 0.229 62.464 62.300 -0.109 0.000 0.971 20 V CB 1.465 33.279 31.823 -0.014 0.000 1.028 20 V HN 1.013 nan 8.190 nan 0.000 0.430 21 G N 0.866 109.246 108.800 -0.701 0.000 2.430 21 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.216 21 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.216 21 G C 0.349 175.064 174.900 -0.308 0.000 1.146 21 G CA 0.872 45.519 45.100 -0.755 0.000 0.793 21 G HN 0.836 nan 8.290 nan 0.000 0.537 22 D N 0.073 120.354 120.400 -0.198 0.000 2.280 22 D HA 0.315 4.954 4.640 -0.000 0.000 0.243 22 D C -1.427 174.827 176.300 -0.078 0.000 1.129 22 D CA -2.462 51.466 54.000 -0.121 0.000 0.848 22 D CB 1.951 42.693 40.800 -0.096 0.000 1.107 22 D HN -0.076 nan 8.370 nan 0.000 0.471 23 P HA -0.057 nan 4.420 nan 0.000 0.216 23 P C 1.282 178.594 177.300 0.021 0.000 1.150 23 P CA 1.185 64.277 63.100 -0.014 0.000 0.837 23 P CB 0.228 31.899 31.700 -0.049 0.000 0.786 24 G N -0.351 108.444 108.800 -0.009 0.000 2.432 24 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 24 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 24 G C 1.745 176.641 174.900 -0.007 0.000 1.135 24 G CA 0.464 45.562 45.100 -0.004 0.000 0.767 24 G HN 0.223 nan 8.290 nan 0.000 0.550 25 R N 0.376 120.866 120.500 -0.015 0.000 2.115 25 R HA 0.120 4.460 4.340 -0.000 0.000 0.226 25 R C 2.838 179.140 176.300 0.004 0.000 1.100 25 R CA 1.187 57.281 56.100 -0.011 0.000 0.980 25 R CB -0.272 30.012 30.300 -0.026 0.000 0.875 25 R HN 0.281 nan 8.270 nan 0.000 0.445 26 A N 1.300 124.137 122.820 0.028 0.000 1.877 26 A HA -0.200 4.120 4.320 -0.000 0.000 0.216 26 A C 2.179 179.733 177.584 -0.049 0.000 1.186 26 A CA 1.443 53.521 52.037 0.069 0.000 0.620 26 A CB -0.598 18.509 19.000 0.178 0.000 0.822 26 A HN 0.378 nan 8.150 nan 0.000 0.443 27 R N -0.756 119.729 120.500 -0.025 0.000 2.073 27 R HA -0.148 4.192 4.340 -0.000 0.000 0.234 27 R C 2.068 178.221 176.300 -0.245 0.000 1.134 27 R CA 1.859 57.830 56.100 -0.216 0.000 0.952 27 R CB -0.470 29.830 30.300 0.000 0.000 0.850 27 R HN 0.425 nan 8.270 nan 0.000 0.433 28 L N 1.100 122.258 121.223 -0.109 0.000 2.083 28 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 28 L C 1.969 178.792 176.870 -0.078 0.000 1.083 28 L CA 1.566 56.361 54.840 -0.077 0.000 0.752 28 L CB -0.168 41.874 42.059 -0.029 0.000 0.899 28 L HN 0.251 nan 8.230 nan 0.000 0.433 29 L N -0.957 120.222 121.223 -0.073 0.000 2.313 29 L HA -0.060 4.280 4.340 -0.000 0.000 0.214 29 L C 2.506 179.316 176.870 -0.100 0.000 1.119 29 L CA 0.917 55.729 54.840 -0.047 0.000 0.809 29 L CB -0.654 41.411 42.059 0.011 0.000 0.933 29 L HN 0.447 nan 8.230 nan 0.000 0.449 30 S N -1.036 114.529 115.700 -0.224 0.000 2.442 30 S HA -0.175 4.295 4.470 -0.000 0.000 0.236 30 S C 1.919 176.428 174.600 -0.152 0.000 1.007 30 S CA 1.386 59.424 58.200 -0.271 0.000 0.965 30 S CB -0.921 61.840 63.200 -0.732 0.000 0.773 30 S HN 0.575 nan 8.310 nan 0.000 0.504 31 T N -0.403 114.077 114.554 -0.124 0.000 3.163 31 T HA 0.245 4.595 4.350 -0.000 0.000 0.260 31 T C 1.347 176.040 174.700 -0.012 0.000 1.156 31 T CA 0.313 62.377 62.100 -0.061 0.000 1.072 31 T CB -0.581 68.255 68.868 -0.052 0.000 0.937 31 T HN 0.447 nan 8.240 nan 0.000 0.528 32 L N -0.250 120.976 121.223 0.004 0.000 2.529 32 L HA 0.422 4.762 4.340 -0.000 0.000 0.223 32 L C 0.798 177.757 176.870 0.148 0.000 1.113 32 L CA -0.017 54.866 54.840 0.072 0.000 0.861 32 L CB -0.056 42.036 42.059 0.055 0.000 1.012 32 L HN 0.262 nan 8.230 nan 0.000 0.461 33 L N -0.260 121.017 121.223 0.090 0.000 2.399 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.265 33 L C 0.009 176.922 176.870 0.071 0.000 1.089 33 L CA -0.492 54.421 54.840 0.122 0.000 0.802 33 L CB 0.816 42.921 42.059 0.077 0.000 1.180 33 L HN 0.065 nan 8.230 nan 0.000 0.454 34 Q N 1.174 121.012 119.800 0.063 0.000 2.256 34 Q HA 0.153 4.493 4.340 -0.000 0.000 0.254 34 Q C -0.161 175.858 176.000 0.031 0.000 0.916 34 Q CA -0.481 55.337 55.803 0.026 0.000 0.932 34 Q CB 0.749 29.488 28.738 0.003 0.000 1.207 34 Q HN 0.506 nan 8.270 nan 0.000 0.426 35 N N 1.377 120.091 118.700 0.024 0.000 2.714 35 N HA -0.119 4.621 4.740 -0.000 0.000 0.253 35 N C -2.689 172.849 175.510 0.046 0.000 1.024 35 N CA 0.018 53.085 53.050 0.029 0.000 0.726 35 N CB -0.600 37.901 38.487 0.022 0.000 0.908 35 N HN 0.362 nan 8.380 nan 0.000 0.542 36 P HA 0.192 nan 4.420 nan 0.000 0.268 36 P C -0.432 176.947 177.300 0.131 0.000 1.204 36 P CA 0.374 63.530 63.100 0.093 0.000 0.768 36 P CB 0.633 32.368 31.700 0.059 0.000 0.842 37 K N 2.527 123.022 120.400 0.159 0.000 2.443 37 K HA 0.361 4.681 4.320 -0.000 0.000 0.252 37 K C -0.935 175.732 176.600 0.112 0.000 0.933 37 K CA -1.071 55.293 56.287 0.127 0.000 0.792 37 K CB 1.946 34.484 32.500 0.062 0.000 1.185 37 K HN 0.305 nan 8.250 nan 0.000 0.425 38 L N 3.608 124.850 121.223 0.031 0.000 2.456 38 L HA 0.113 4.453 4.340 -0.000 0.000 0.277 38 L C 1.033 177.802 176.870 -0.168 0.000 1.124 38 L CA 0.753 55.432 54.840 -0.268 0.000 0.880 38 L CB 0.208 42.093 42.059 -0.289 0.000 1.192 38 L HN 0.782 nan 8.230 nan 0.000 0.463 39 T N 0.758 115.212 114.554 -0.166 0.000 3.081 39 T HA 0.249 4.599 4.350 -0.000 0.000 0.250 39 T C 0.553 175.203 174.700 -0.084 0.000 1.100 39 T CA 0.147 62.194 62.100 -0.087 0.000 1.038 39 T CB -0.404 68.437 68.868 -0.046 0.000 0.962 39 T HN 0.575 nan 8.240 nan 0.000 0.516 40 N N -0.240 118.385 118.700 -0.125 0.000 2.555 40 N HA 0.263 5.003 4.740 -0.000 0.000 0.265 40 N C -0.620 174.841 175.510 -0.082 0.000 1.135 40 N CA -0.598 52.410 53.050 -0.071 0.000 0.925 40 N CB 1.668 40.142 38.487 -0.021 0.000 1.662 40 N HN 0.064 nan 8.380 nan 0.000 0.489 41 E N 0.370 120.548 120.200 -0.037 0.000 2.568 41 E HA 0.137 4.487 4.350 -0.000 0.000 0.220 41 E C -0.519 176.092 176.600 0.019 0.000 0.869 41 E CA -0.332 56.051 56.400 -0.028 0.000 1.268 41 E CB 0.297 29.972 29.700 -0.042 0.000 1.252 41 E HN 0.531 nan 8.360 nan 0.000 0.606 42 N N 1.987 120.714 118.700 0.045 0.000 2.293 42 N HA -0.111 4.629 4.740 -0.000 0.000 0.253 42 N C -0.076 175.526 175.510 0.152 0.000 1.248 42 N CA 0.730 53.825 53.050 0.076 0.000 0.845 42 N CB 0.246 38.776 38.487 0.072 0.000 1.073 42 N HN 0.069 nan 8.380 nan 0.000 0.464 43 R N 1.955 122.516 120.500 0.102 0.000 3.946 43 R HA -0.237 4.103 4.340 -0.000 0.000 0.329 43 R C 0.976 177.180 176.300 -0.159 0.000 1.209 43 R CA 0.809 56.958 56.100 0.082 0.000 0.909 43 R CB -2.056 28.449 30.300 0.341 0.000 1.355 43 R HN 1.014 nan 8.270 nan 0.000 0.539 44 G N -0.826 107.897 108.800 -0.128 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 0.126 174.862 174.900 -0.273 0.000 0.977 44 G CA 0.317 45.279 45.100 -0.229 0.000 0.641 44 G HN 0.322 nan 8.290 nan 0.000 0.533 45 F N 2.032 121.979 119.950 -0.005 0.000 2.619 45 F HA 0.468 4.995 4.527 -0.000 0.000 0.350 45 F C 1.329 177.111 175.800 -0.030 0.000 1.259 45 F CA -0.529 57.466 58.000 -0.008 0.000 1.204 45 F CB 0.241 39.247 39.000 0.010 0.000 1.556 45 F HN -0.012 nan 8.300 nan 0.000 0.650 46 L N 3.442 124.711 121.223 0.077 0.000 2.455 46 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 46 L C -0.148 176.715 176.870 -0.011 0.000 1.174 46 L CA -0.373 54.455 54.840 -0.019 0.000 0.869 46 L CB 0.395 42.469 42.059 0.025 0.000 1.130 46 L HN 0.155 nan 8.230 nan 0.000 0.474 47 V N 3.928 123.744 119.914 -0.164 0.000 2.525 47 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 47 V C -0.858 175.092 176.094 -0.239 0.000 1.034 47 V CA -0.622 61.631 62.300 -0.079 0.000 0.863 47 V CB 1.668 33.477 31.823 -0.024 0.000 0.999 47 V HN 0.403 nan 8.190 nan 0.000 0.423 48 Y N 1.659 121.976 120.300 0.028 0.000 2.468 48 Y HA 0.756 5.306 4.550 -0.000 0.000 0.342 48 Y C 0.551 176.460 175.900 0.015 0.000 1.021 48 Y CA -0.670 57.443 58.100 0.021 0.000 1.079 48 Y CB 2.527 40.999 38.460 0.020 0.000 1.226 48 Y HN 0.535 nan 8.280 nan 0.000 0.460 49 T N 1.341 115.991 114.554 0.160 0.000 2.886 49 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 49 T C -0.118 174.635 174.700 0.089 0.000 1.012 49 T CA -0.675 61.480 62.100 0.092 0.000 0.982 49 T CB 1.774 70.669 68.868 0.046 0.000 1.018 49 T HN 0.987 nan 8.240 nan 0.000 0.451 50 G N 1.837 110.679 108.800 0.071 0.000 2.677 50 G HA2 0.666 4.626 3.960 -0.000 0.000 0.283 50 G HA3 0.666 4.626 3.960 -0.000 0.000 0.283 50 G C -1.893 173.043 174.900 0.060 0.000 1.221 50 G CA -0.816 44.323 45.100 0.064 0.000 0.851 50 G HN 0.594 nan 8.290 nan 0.000 0.504 51 K N -1.048 119.393 120.400 0.068 0.000 2.395 51 K HA 0.666 4.986 4.320 -0.000 0.000 0.247 51 K C -2.091 174.594 176.600 0.141 0.000 0.973 51 K CA -0.801 55.532 56.287 0.077 0.000 0.828 51 K CB 2.997 35.519 32.500 0.037 0.000 1.272 51 K HN 0.540 nan 8.250 nan 0.000 0.439 52 Y N 0.778 121.066 120.300 -0.021 0.000 2.376 52 Y HA 0.117 4.667 4.550 -0.000 0.000 0.321 52 Y C -1.031 174.851 175.900 -0.030 0.000 1.189 52 Y CA -0.626 57.457 58.100 -0.028 0.000 1.069 52 Y CB 1.330 39.771 38.460 -0.033 0.000 1.292 52 Y HN 0.800 nan 8.280 nan 0.000 0.430 53 N N 3.840 122.364 118.700 -0.294 0.000 2.727 53 N HA -0.182 4.558 4.740 -0.000 0.000 0.249 53 N C 0.688 176.173 175.510 -0.042 0.000 1.048 53 N CA 1.998 54.958 53.050 -0.150 0.000 0.714 53 N CB -1.005 37.475 38.487 -0.012 0.000 0.959 53 N HN 1.472 nan 8.380 nan 0.000 0.544 54 G N -1.266 107.507 108.800 -0.045 0.000 2.225 54 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.267 54 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.267 54 G C -0.160 174.742 174.900 0.004 0.000 1.024 54 G CA 0.887 45.975 45.100 -0.020 0.000 0.784 54 G HN 0.660 nan 8.290 nan 0.000 0.507 55 E N -0.568 119.649 120.200 0.028 0.000 2.340 55 E HA 0.647 4.997 4.350 -0.000 0.000 0.273 55 E C 0.102 176.725 176.600 0.039 0.000 0.891 55 E CA -0.395 56.024 56.400 0.031 0.000 0.757 55 E CB 1.106 30.830 29.700 0.040 0.000 1.231 55 E HN 0.062 nan 8.360 nan 0.000 0.439 56 T N 1.916 116.481 114.554 0.018 0.000 2.851 56 T HA 0.503 4.853 4.350 -0.000 0.000 0.298 56 T C -0.594 174.111 174.700 0.008 0.000 0.977 56 T CA -0.319 61.790 62.100 0.016 0.000 1.126 56 T CB 0.427 69.296 68.868 0.001 0.000 0.916 56 T HN 0.236 nan 8.240 nan 0.000 0.529 57 V N 2.311 122.235 119.914 0.017 0.000 2.971 57 V HA 0.585 4.705 4.120 -0.000 0.000 0.309 57 V C -0.369 175.730 176.094 0.008 0.000 1.130 57 V CA -0.954 61.343 62.300 -0.004 0.000 0.964 57 V CB 2.653 34.471 31.823 -0.009 0.000 1.029 57 V HN 0.896 nan 8.190 nan 0.000 0.427 58 S N 3.111 118.808 115.700 -0.005 0.000 2.536 58 S HA 0.780 5.250 4.470 -0.000 0.000 0.298 58 S C -0.767 173.861 174.600 0.047 0.000 1.083 58 S CA -0.521 57.697 58.200 0.029 0.000 0.995 58 S CB 1.690 64.899 63.200 0.014 0.000 1.058 58 S HN 0.547 nan 8.310 nan 0.000 0.488 59 I N 2.171 122.802 120.570 0.100 0.000 2.410 59 I HA 0.626 4.795 4.170 -0.000 0.000 0.286 59 I C -0.190 176.022 176.117 0.158 0.000 1.009 59 I CA -0.521 60.851 61.300 0.119 0.000 1.111 59 I CB 1.500 39.570 38.000 0.117 0.000 1.262 59 I HN 0.668 nan 8.210 nan 0.000 0.443 60 A N 4.127 127.029 122.820 0.137 0.000 2.374 60 A HA 0.804 5.124 4.320 -0.000 0.000 0.317 60 A C -0.347 177.314 177.584 0.127 0.000 1.094 60 A CA -0.529 51.589 52.037 0.135 0.000 0.765 60 A CB 1.415 20.487 19.000 0.119 0.000 1.268 60 A HN 0.569 nan 8.150 nan 0.000 0.438 61 T N 1.484 116.125 114.554 0.144 0.000 2.817 61 T HA 0.411 4.761 4.350 -0.000 0.000 0.293 61 T C 0.606 175.460 174.700 0.256 0.000 0.964 61 T CA 0.303 62.474 62.100 0.118 0.000 1.085 61 T CB 0.392 69.336 68.868 0.126 0.000 0.921 61 T HN 0.837 nan 8.240 nan 0.000 0.502 62 H N 0.456 119.644 119.070 0.197 0.000 2.755 62 H HA 0.541 5.097 4.556 -0.000 0.000 0.273 62 H C 1.002 176.489 175.328 0.265 0.000 1.055 62 H CA -0.228 55.923 56.048 0.172 0.000 1.191 62 H CB -0.262 29.508 29.762 0.014 0.000 1.536 62 H HN 0.935 nan 8.280 nan 0.000 0.529 63 G N 0.755 109.719 108.800 0.273 0.000 2.645 63 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.239 63 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.239 63 G C -0.520 174.512 174.900 0.221 0.000 1.331 63 G CA -0.151 45.065 45.100 0.193 0.000 0.890 63 G HN 0.408 nan 8.290 nan 0.000 0.572 64 I N 1.910 122.547 120.570 0.112 0.000 2.377 64 I HA 0.601 4.771 4.170 -0.000 0.000 0.293 64 I C 0.872 177.016 176.117 0.045 0.000 0.987 64 I CA 0.411 61.752 61.300 0.069 0.000 1.185 64 I CB 1.035 39.027 38.000 -0.015 0.000 1.341 64 I HN 2.078 nan 8.210 nan 0.000 0.455 65 G N 3.669 112.477 108.800 0.014 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 0.559 175.415 174.900 -0.072 0.000 1.246 65 G CA -0.451 44.633 45.100 -0.028 0.000 0.795 65 G HN 0.960 nan 8.290 nan 0.000 0.627 66 G N 0.598 109.342 108.800 -0.094 0.000 2.476 66 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.218 66 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.218 66 G C 0.147 174.967 174.900 -0.133 0.000 1.164 66 G CA 2.187 47.201 45.100 -0.144 0.000 0.768 66 G HN 0.716 nan 8.290 nan 0.000 0.560 67 P HA -0.039 nan 4.420 nan 0.000 0.218 67 P C 2.224 179.475 177.300 -0.082 0.000 1.149 67 P CA 1.623 64.679 63.100 -0.073 0.000 0.817 67 P CB 0.007 31.680 31.700 -0.045 0.000 0.785 68 S N -1.094 114.574 115.700 -0.054 0.000 2.357 68 S HA -0.080 4.390 4.470 -0.000 0.000 0.221 68 S C 1.831 176.373 174.600 -0.097 0.000 1.031 68 S CA 0.616 58.800 58.200 -0.027 0.000 0.982 68 S CB -0.919 62.345 63.200 0.107 0.000 0.853 68 S HN -0.007 nan 8.310 nan 0.000 0.458 69 I N 1.184 121.680 120.570 -0.124 0.000 2.394 69 I HA -0.103 4.067 4.170 -0.000 0.000 0.251 69 I C 2.316 178.295 176.117 -0.230 0.000 1.136 69 I CA 1.137 62.302 61.300 -0.224 0.000 1.425 69 I CB -0.432 37.306 38.000 -0.436 0.000 1.079 69 I HN 0.393 nan 8.210 nan 0.000 0.425 70 A N 1.172 123.885 122.820 -0.179 0.000 1.883 70 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 70 A C 2.221 179.745 177.584 -0.101 0.000 1.186 70 A CA 1.864 53.833 52.037 -0.113 0.000 0.624 70 A CB -0.911 18.078 19.000 -0.019 0.000 0.822 70 A HN 0.499 nan 8.150 nan 0.000 0.444 71 I N -0.464 120.010 120.570 -0.161 0.000 2.163 71 I HA -0.236 3.934 4.170 -0.000 0.000 0.243 71 I C 2.385 178.340 176.117 -0.269 0.000 1.085 71 I CA 1.324 62.486 61.300 -0.230 0.000 1.347 71 I CB -0.275 37.464 38.000 -0.434 0.000 1.044 71 I HN 0.174 nan 8.210 nan 0.000 0.408 72 V N 0.917 120.623 119.914 -0.346 0.000 2.295 72 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 72 V C 2.353 178.289 176.094 -0.264 0.000 1.049 72 V CA 1.672 63.767 62.300 -0.342 0.000 1.024 72 V CB -0.508 31.115 31.823 -0.334 0.000 0.648 72 V HN 0.353 nan 8.190 nan 0.000 0.447 73 L N -0.475 120.547 121.223 -0.335 0.000 2.017 73 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 73 L C 2.751 179.371 176.870 -0.417 0.000 1.073 73 L CA 1.548 56.038 54.840 -0.585 0.000 0.745 73 L CB -0.691 40.954 42.059 -0.689 0.000 0.894 73 L HN 0.337 nan 8.230 nan 0.000 0.432 74 E N 0.213 120.341 120.200 -0.119 0.000 2.085 74 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 74 E C 2.051 178.668 176.600 0.028 0.000 0.994 74 E CA 1.378 57.828 56.400 0.085 0.000 0.801 74 E CB -0.099 29.686 29.700 0.142 0.000 0.743 74 E HN 0.606 nan 8.360 nan 0.000 0.453 75 E N 0.475 120.656 120.200 -0.031 0.000 2.107 75 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 75 E C 2.378 178.966 176.600 -0.021 0.000 0.982 75 E CA 0.338 56.730 56.400 -0.012 0.000 0.809 75 E CB -0.045 29.643 29.700 -0.020 0.000 0.756 75 E HN 0.212 nan 8.360 nan 0.000 0.459 76 L N 0.776 121.970 121.223 -0.048 0.000 2.093 76 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 76 L C 2.596 179.459 176.870 -0.012 0.000 1.085 76 L CA 0.946 55.783 54.840 -0.004 0.000 0.755 76 L CB -0.423 41.688 42.059 0.086 0.000 0.904 76 L HN 0.127 nan 8.230 nan 0.000 0.435 77 A N -0.282 122.510 122.820 -0.047 0.000 1.898 77 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 77 A C 2.270 179.882 177.584 0.046 0.000 1.181 77 A CA 1.513 53.521 52.037 -0.049 0.000 0.620 77 A CB -0.458 18.502 19.000 -0.065 0.000 0.819 77 A HN 0.334 nan 8.150 nan 0.000 0.442 78 M N -0.709 118.928 119.600 0.062 0.000 2.358 78 M HA -0.048 4.432 4.480 -0.000 0.000 0.264 78 M C 1.304 177.624 176.300 0.032 0.000 1.064 78 M CA 1.081 56.419 55.300 0.063 0.000 1.093 78 M CB -0.265 32.369 32.600 0.057 0.000 1.401 78 M HN 0.324 nan 8.290 nan 0.000 0.440 79 L N -1.222 120.008 121.223 0.012 0.000 2.592 79 L HA 0.208 4.548 4.340 -0.000 0.000 0.227 79 L C 1.284 178.146 176.870 -0.014 0.000 1.127 79 L CA 0.249 55.088 54.840 -0.001 0.000 0.884 79 L CB 0.053 42.107 42.059 -0.008 0.000 1.065 79 L HN 0.563 nan 8.230 nan 0.000 0.457 80 G N -0.461 108.328 108.800 -0.018 0.000 2.205 80 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.180 80 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.180 80 G C 0.321 175.164 174.900 -0.094 0.000 1.004 80 G CA -0.194 44.885 45.100 -0.036 0.000 0.670 80 G HN 0.372 nan 8.290 nan 0.000 0.496 81 A N 0.467 123.196 122.820 -0.153 0.000 2.388 81 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 81 A C 0.841 178.155 177.584 -0.451 0.000 1.095 81 A CA 0.861 52.686 52.037 -0.353 0.000 0.791 81 A CB 0.324 19.059 19.000 -0.441 0.000 1.029 81 A HN 1.247 nan 8.150 nan 0.000 0.489 82 N N -0.514 117.862 118.700 -0.541 0.000 1.986 82 N HA 0.151 4.891 4.740 -0.000 0.000 0.227 82 N C -1.084 174.244 175.510 -0.303 0.000 1.387 82 N CA 0.096 52.959 53.050 -0.312 0.000 0.810 82 N CB 0.569 39.044 38.487 -0.020 0.000 1.140 82 N HN 0.253 nan 8.380 nan 0.000 0.504 83 V N 1.574 121.143 119.914 -0.576 0.000 2.443 83 V HA 0.555 4.674 4.120 -0.000 0.000 0.293 83 V C -1.505 174.267 176.094 -0.535 0.000 1.021 83 V CA -0.563 61.539 62.300 -0.330 0.000 0.848 83 V CB 0.883 32.600 31.823 -0.176 0.000 0.998 83 V HN 0.064 nan 8.190 nan 0.000 0.424 84 F N 4.918 124.868 119.950 -0.000 0.000 2.529 84 F HA 0.683 5.210 4.527 -0.000 0.000 0.320 84 F C -0.041 175.790 175.800 0.050 0.000 1.118 84 F CA -0.695 57.304 58.000 -0.002 0.000 0.915 84 F CB 1.944 40.927 39.000 -0.028 0.000 1.161 84 F HN 0.214 nan 8.300 nan 0.000 0.445 85 I N 3.275 123.980 120.570 0.224 0.000 2.439 85 I HA 0.356 4.526 4.170 -0.000 0.000 0.283 85 I C -0.355 175.879 176.117 0.195 0.000 1.023 85 I CA -0.699 60.708 61.300 0.177 0.000 1.100 85 I CB 1.889 39.944 38.000 0.091 0.000 1.238 85 I HN 0.586 nan 8.210 nan 0.000 0.445 86 R N 5.332 125.956 120.500 0.206 0.000 2.390 86 R HA 0.239 4.579 4.340 -0.000 0.000 0.291 86 R C -1.635 174.835 176.300 0.285 0.000 1.070 86 R CA -0.151 56.080 56.100 0.218 0.000 1.014 86 R CB 0.820 31.198 30.300 0.131 0.000 1.007 86 R HN 0.497 nan 8.270 nan 0.000 0.466 87 Y N 3.987 124.360 120.300 0.122 0.000 2.426 87 Y HA 0.510 5.060 4.550 -0.000 0.000 0.325 87 Y C -0.503 175.460 175.900 0.105 0.000 0.989 87 Y CA -0.703 57.466 58.100 0.114 0.000 1.284 87 Y CB 1.195 39.718 38.460 0.103 0.000 1.104 87 Y HN 0.802 nan 8.280 nan 0.000 0.481 88 G N 1.977 110.776 108.800 -0.002 0.000 3.222 88 G HA2 0.593 4.553 3.960 -0.000 0.000 0.263 88 G HA3 0.593 4.553 3.960 -0.000 0.000 0.263 88 G C -0.924 173.895 174.900 -0.135 0.000 1.312 88 G CA -0.614 44.433 45.100 -0.088 0.000 0.934 88 G HN 0.547 nan 8.290 nan 0.000 0.577 89 T N -3.119 111.389 114.554 -0.077 0.000 2.932 89 T HA 0.732 5.082 4.350 -0.000 0.000 0.289 89 T C -0.470 174.222 174.700 -0.014 0.000 1.039 89 T CA -0.574 61.491 62.100 -0.059 0.000 1.024 89 T CB 2.044 70.877 68.868 -0.059 0.000 1.090 89 T HN 0.851 nan 8.240 nan 0.000 0.496 90 T N -0.558 113.993 114.554 -0.006 0.000 2.821 90 T HA 0.665 5.015 4.350 -0.000 0.000 0.306 90 T C -0.692 174.010 174.700 0.003 0.000 1.313 90 T CA -0.411 61.694 62.100 0.007 0.000 1.012 90 T CB 1.370 70.246 68.868 0.013 0.000 1.298 90 T HN 1.178 nan 8.240 nan 0.000 0.502 91 G N 1.491 110.297 108.800 0.008 0.000 2.384 91 G HA2 0.639 4.599 3.960 -0.000 0.000 0.316 91 G HA3 0.639 4.599 3.960 -0.000 0.000 0.316 91 G C 0.092 174.991 174.900 -0.003 0.000 1.160 91 G CA -0.155 44.946 45.100 0.001 0.000 0.936 91 G HN 0.990 nan 8.290 nan 0.000 0.455 92 A N 2.283 125.080 122.820 -0.037 0.000 2.445 92 A HA 0.448 4.768 4.320 -0.000 0.000 0.242 92 A C 0.966 178.513 177.584 -0.062 0.000 1.075 92 A CA -0.192 51.797 52.037 -0.080 0.000 0.777 92 A CB 0.408 19.320 19.000 -0.147 0.000 1.013 92 A HN 0.748 nan 8.150 nan 0.000 0.493 93 L N 1.928 123.103 121.223 -0.080 0.000 2.693 93 L HA 0.170 4.510 4.340 -0.000 0.000 0.235 93 L C -0.282 176.524 176.870 -0.107 0.000 1.127 93 L CA 0.037 54.848 54.840 -0.050 0.000 0.914 93 L CB 0.211 42.263 42.059 -0.012 0.000 1.193 93 L HN 0.625 nan 8.230 nan 0.000 0.502 94 V N -4.066 115.712 119.914 -0.227 0.000 2.656 94 V HA 0.427 4.547 4.120 -0.000 0.000 0.307 94 V C -1.891 173.983 176.094 -0.367 0.000 1.051 94 V CA -1.617 60.486 62.300 -0.328 0.000 0.893 94 V CB 1.536 32.988 31.823 -0.618 0.000 0.999 94 V HN -0.159 nan 8.190 nan 0.000 0.426 95 P HA -0.141 nan 4.420 nan 0.000 0.222 95 P C 1.050 178.296 177.300 -0.091 0.000 1.147 95 P CA 1.357 64.391 63.100 -0.110 0.000 0.790 95 P CB -0.073 31.618 31.700 -0.015 0.000 0.780 96 Y N -1.133 119.122 120.300 -0.076 0.000 2.529 96 Y HA 0.384 4.934 4.550 -0.000 0.000 0.290 96 Y C 0.763 176.571 175.900 -0.153 0.000 1.177 96 Y CA -1.073 56.980 58.100 -0.078 0.000 1.305 96 Y CB -1.081 37.348 38.460 -0.051 0.000 1.047 96 Y HN -0.213 nan 8.280 nan 0.000 0.522 97 I N 2.670 123.002 120.570 -0.396 0.000 2.339 97 I HA 0.201 4.370 4.170 -0.000 0.000 0.290 97 I C -0.606 175.424 176.117 -0.144 0.000 0.994 97 I CA -0.694 60.379 61.300 -0.378 0.000 1.191 97 I CB 0.862 38.504 38.000 -0.597 0.000 1.343 97 I HN 0.151 nan 8.210 nan 0.000 0.458 98 N N 6.504 125.192 118.700 -0.021 0.000 2.495 98 N HA 0.450 5.190 4.740 -0.000 0.000 0.280 98 N C -0.346 175.156 175.510 -0.012 0.000 1.168 98 N CA -0.623 52.428 53.050 0.002 0.000 0.978 98 N CB 1.544 40.059 38.487 0.046 0.000 1.191 98 N HN 0.394 nan 8.380 nan 0.000 0.497 99 L N 0.459 121.670 121.223 -0.020 0.000 2.514 99 L HA 0.074 4.414 4.340 -0.000 0.000 0.280 99 L C 1.689 178.531 176.870 -0.047 0.000 1.223 99 L CA 0.504 55.324 54.840 -0.033 0.000 0.864 99 L CB -0.056 41.989 42.059 -0.023 0.000 1.118 99 L HN 0.900 nan 8.230 nan 0.000 0.494 100 G N 1.157 109.903 108.800 -0.090 0.000 2.234 100 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 100 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 100 G C 0.300 175.014 174.900 -0.309 0.000 0.987 100 G CA 0.038 45.045 45.100 -0.156 0.000 0.625 100 G HN 0.646 nan 8.290 nan 0.000 0.532 101 E N -0.644 119.452 120.200 -0.175 0.000 2.369 101 E HA 0.545 4.894 4.350 -0.000 0.000 0.255 101 E C -0.415 176.062 176.600 -0.207 0.000 1.172 101 E CA -0.409 55.924 56.400 -0.112 0.000 0.932 101 E CB 0.483 30.289 29.700 0.177 0.000 1.040 101 E HN 0.393 nan 8.360 nan 0.000 0.454 102 Y N -0.234 120.235 120.300 0.281 0.000 2.487 102 Y HA 0.484 5.034 4.550 -0.000 0.000 0.337 102 Y C 0.089 176.129 175.900 0.233 0.000 1.076 102 Y CA -0.771 57.469 58.100 0.233 0.000 1.115 102 Y CB 1.135 39.723 38.460 0.214 0.000 1.235 102 Y HN 0.222 nan 8.280 nan 0.000 0.468 103 I N 3.627 124.377 120.570 0.300 0.000 2.439 103 I HA 0.329 4.499 4.170 -0.000 0.000 0.283 103 I C -1.018 175.172 176.117 0.123 0.000 1.023 103 I CA -0.441 60.997 61.300 0.229 0.000 1.100 103 I CB 1.276 39.376 38.000 0.168 0.000 1.238 103 I HN 0.463 nan 8.210 nan 0.000 0.445 104 I N 6.970 127.589 120.570 0.082 0.000 2.312 104 I HA 0.209 4.379 4.170 -0.000 0.000 0.291 104 I C 0.018 176.182 176.117 0.077 0.000 1.031 104 I CA -0.662 60.627 61.300 -0.018 0.000 1.293 104 I CB 1.315 39.216 38.000 -0.164 0.000 1.403 104 I HN 0.193 nan 8.210 nan 0.000 0.484 105 V N 5.836 125.820 119.914 0.117 0.000 2.555 105 V HA 0.059 4.179 4.120 -0.000 0.000 0.286 105 V C 1.262 177.437 176.094 0.135 0.000 1.044 105 V CA 0.123 62.534 62.300 0.184 0.000 1.026 105 V CB 1.102 33.110 31.823 0.308 0.000 0.981 105 V HN 0.919 nan 8.190 nan 0.000 0.480 106 T N 0.176 114.802 114.554 0.120 0.000 3.010 106 T HA 0.505 4.855 4.350 -0.000 0.000 0.257 106 T C 0.577 175.305 174.700 0.046 0.000 1.020 106 T CA 0.376 62.507 62.100 0.050 0.000 0.938 106 T CB 0.551 69.464 68.868 0.075 0.000 1.049 106 T HN 1.133 nan 8.240 nan 0.000 0.522 107 G N -0.045 108.854 108.800 0.165 0.000 2.489 107 G HA2 0.595 4.555 3.960 -0.000 0.000 0.291 107 G HA3 0.595 4.555 3.960 -0.000 0.000 0.291 107 G C -2.045 173.058 174.900 0.338 0.000 1.487 107 G CA -0.394 44.839 45.100 0.222 0.000 0.795 107 G HN 0.601 nan 8.290 nan 0.000 0.513 108 A N 0.361 123.402 122.820 0.369 0.000 2.359 108 A HA 0.854 5.174 4.320 -0.000 0.000 0.303 108 A C 0.074 177.832 177.584 0.290 0.000 1.066 108 A CA -0.374 51.834 52.037 0.285 0.000 0.730 108 A CB 1.528 20.655 19.000 0.212 0.000 1.211 108 A HN 1.176 nan 8.150 nan 0.000 0.439 109 S N 0.957 116.800 115.700 0.238 0.000 2.610 109 S HA 0.768 5.238 4.470 -0.000 0.000 0.273 109 S C -0.734 174.049 174.600 0.304 0.000 1.274 109 S CA -0.090 58.247 58.200 0.228 0.000 1.023 109 S CB 0.547 63.892 63.200 0.242 0.000 0.962 109 S HN 0.967 nan 8.310 nan 0.000 0.523 110 Y N -0.969 119.391 120.300 0.100 0.000 2.624 110 Y HA 0.542 5.092 4.550 -0.000 0.000 0.334 110 Y C -1.090 174.882 175.900 0.120 0.000 1.155 110 Y CA -1.362 56.772 58.100 0.056 0.000 1.046 110 Y CB 0.537 38.849 38.460 -0.245 0.000 1.316 110 Y HN 0.385 nan 8.280 nan 0.000 0.457 111 N N 2.007 120.894 118.700 0.312 0.000 2.498 111 N HA 0.197 4.937 4.740 -0.000 0.000 0.287 111 N C -0.978 174.652 175.510 0.200 0.000 1.097 111 N CA -0.555 52.629 53.050 0.224 0.000 0.973 111 N CB 1.343 40.022 38.487 0.318 0.000 1.153 111 N HN 0.733 nan 8.380 nan 0.000 0.472 112 Q N 0.267 120.131 119.800 0.107 0.000 2.330 112 Q HA 0.415 4.755 4.340 -0.000 0.000 0.279 112 Q C 0.374 176.525 176.000 0.252 0.000 1.024 112 Q CA 0.159 56.066 55.803 0.174 0.000 0.900 112 Q CB 0.668 29.465 28.738 0.097 0.000 1.221 112 Q HN 0.726 nan 8.270 nan 0.000 0.396 113 G N -0.052 108.972 108.800 0.373 0.000 2.506 113 G HA2 0.383 4.343 3.960 -0.000 0.000 0.292 113 G HA3 0.383 4.343 3.960 -0.000 0.000 0.292 113 G C 0.434 175.537 174.900 0.337 0.000 1.425 113 G CA -0.311 44.978 45.100 0.315 0.000 0.788 113 G HN 0.602 nan 8.290 nan 0.000 0.490 114 G N -0.098 108.837 108.800 0.225 0.000 2.808 114 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.225 114 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.225 114 G C 1.843 176.846 174.900 0.171 0.000 1.210 114 G CA 1.740 46.959 45.100 0.199 0.000 0.777 114 G HN 1.105 nan 8.290 nan 0.000 0.640 115 L N -0.731 120.528 121.223 0.059 0.000 1.990 115 L HA -0.113 4.227 4.340 -0.000 0.000 0.213 115 L C 2.869 179.693 176.870 -0.077 0.000 1.072 115 L CA 2.111 56.895 54.840 -0.093 0.000 0.755 115 L CB -0.309 41.584 42.059 -0.277 0.000 0.889 115 L HN 0.286 nan 8.230 nan 0.000 0.432 116 F N -1.582 118.463 119.950 0.157 0.000 2.171 116 F HA -0.254 4.273 4.527 -0.000 0.000 0.300 116 F C 2.350 178.279 175.800 0.216 0.000 1.090 116 F CA 1.609 59.705 58.000 0.161 0.000 1.293 116 F CB -0.817 38.272 39.000 0.148 0.000 1.013 116 F HN 0.164 nan 8.300 nan 0.000 0.486 117 Y N 1.141 121.588 120.300 0.245 0.000 2.200 117 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 117 Y C 2.351 178.301 175.900 0.085 0.000 1.137 117 Y CA 1.560 59.755 58.100 0.157 0.000 1.163 117 Y CB -0.728 37.807 38.460 0.125 0.000 0.988 117 Y HN 0.090 nan 8.280 nan 0.000 0.518 118 Q N -1.596 118.179 119.800 -0.042 0.000 2.167 118 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 118 Q C 1.767 177.631 176.000 -0.227 0.000 0.970 118 Q CA 1.737 57.403 55.803 -0.229 0.000 0.855 118 Q CB -0.223 28.384 28.738 -0.219 0.000 0.911 118 Q HN 0.553 nan 8.270 nan 0.000 0.438 119 Y N -0.432 119.804 120.300 -0.107 0.000 2.347 119 Y HA -0.008 4.542 4.550 -0.000 0.000 0.294 119 Y C 1.743 177.602 175.900 -0.069 0.000 1.117 119 Y CA 0.718 58.759 58.100 -0.098 0.000 1.184 119 Y CB 0.320 38.710 38.460 -0.117 0.000 1.047 119 Y HN 0.018 nan 8.280 nan 0.000 0.546 120 L N -1.161 120.146 121.223 0.140 0.000 2.477 120 L HA 0.078 4.418 4.340 -0.000 0.000 0.220 120 L C 0.788 177.673 176.870 0.026 0.000 1.106 120 L CA 0.462 55.364 54.840 0.103 0.000 0.851 120 L CB -0.063 42.103 42.059 0.178 0.000 0.994 120 L HN 0.091 nan 8.230 nan 0.000 0.462 121 R N 0.004 120.446 120.500 -0.096 0.000 3.954 121 R HA -0.178 4.162 4.340 -0.000 0.000 0.422 121 R C -0.512 175.746 176.300 -0.069 0.000 1.091 121 R CA 1.140 57.111 56.100 -0.215 0.000 1.168 121 R CB -1.971 28.262 30.300 -0.111 0.000 1.752 121 R HN 0.646 nan 8.270 nan 0.000 0.547 122 D N -1.415 119.066 120.400 0.135 0.000 2.738 122 D HA 0.006 4.646 4.640 -0.000 0.000 0.308 122 D C -0.305 176.195 176.300 0.334 0.000 1.311 122 D CA -0.484 53.697 54.000 0.302 0.000 0.799 122 D CB -0.469 40.434 40.800 0.171 0.000 1.332 122 D HN -0.065 nan 8.370 nan 0.000 0.441 123 N N -0.304 118.543 118.700 0.245 0.000 2.370 123 N HA 0.228 4.968 4.740 -0.000 0.000 0.198 123 N C 0.242 175.835 175.510 0.139 0.000 1.156 123 N CA 0.072 53.233 53.050 0.185 0.000 0.839 123 N CB -0.395 38.153 38.487 0.102 0.000 0.989 123 N HN 0.639 nan 8.380 nan 0.000 0.468 124 A N 0.122 123.025 122.820 0.139 0.000 2.540 124 A HA 0.159 4.479 4.320 -0.000 0.000 0.239 124 A C 0.177 177.832 177.584 0.118 0.000 1.061 124 A CA -0.328 51.772 52.037 0.105 0.000 0.758 124 A CB -0.081 18.977 19.000 0.098 0.000 0.991 124 A HN 0.529 nan 8.150 nan 0.000 0.502 125 C N 4.212 123.553 119.300 0.068 0.000 2.210 125 C HA 0.352 4.812 4.460 -0.000 0.000 0.377 125 C C 0.658 175.711 174.990 0.104 0.000 1.037 125 C CA -0.635 58.413 59.018 0.051 0.000 1.405 125 C CB -1.999 25.712 27.740 -0.048 0.000 1.802 125 C HN 0.573 nan 8.230 nan 0.000 0.495 126 V N 3.685 123.708 119.914 0.181 0.000 2.614 126 V HA 0.283 4.403 4.120 -0.000 0.000 0.291 126 V C 0.994 177.194 176.094 0.177 0.000 1.049 126 V CA -0.173 62.219 62.300 0.153 0.000 1.038 126 V CB 0.826 32.739 31.823 0.150 0.000 0.980 126 V HN 0.884 nan 8.190 nan 0.000 0.481 127 A N 4.097 126.990 122.820 0.122 0.000 2.537 127 A HA 0.231 4.551 4.320 -0.000 0.000 0.260 127 A C 0.761 178.438 177.584 0.154 0.000 1.082 127 A CA 0.368 52.480 52.037 0.124 0.000 0.765 127 A CB 0.005 19.049 19.000 0.073 0.000 1.019 127 A HN 0.826 nan 8.150 nan 0.000 0.507 128 S N 2.842 118.678 115.700 0.226 0.000 2.835 128 S HA 0.482 4.952 4.470 -0.000 0.000 0.286 128 S C 0.293 175.059 174.600 0.277 0.000 1.194 128 S CA 0.046 58.416 58.200 0.283 0.000 1.031 128 S CB -0.723 62.676 63.200 0.332 0.000 1.216 128 S HN 1.046 nan 8.310 nan 0.000 0.502 129 T N 2.412 117.001 114.554 0.059 0.000 2.907 129 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 129 T C -3.065 171.259 174.700 -0.628 0.000 1.043 129 T CA -2.046 59.905 62.100 -0.247 0.000 1.003 129 T CB 1.903 70.713 68.868 -0.096 0.000 1.084 129 T HN 0.290 nan 8.240 nan 0.000 0.483 130 P HA 0.303 nan 4.420 nan 0.000 0.279 130 P C -0.780 176.367 177.300 -0.255 0.000 1.276 130 P CA -0.330 62.279 63.100 -0.818 0.000 0.801 130 P CB 0.508 31.712 31.700 -0.826 0.000 1.127 131 D N -0.680 119.659 120.400 -0.101 0.000 2.417 131 D HA -0.001 4.639 4.640 -0.000 0.000 0.250 131 D C 0.991 177.305 176.300 0.023 0.000 1.166 131 D CA -0.122 53.883 54.000 0.008 0.000 0.881 131 D CB -0.119 40.707 40.800 0.044 0.000 1.164 131 D HN 0.222 nan 8.370 nan 0.000 0.467 132 F N 3.410 123.325 119.950 -0.059 0.000 2.069 132 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 132 F C 2.019 177.801 175.800 -0.030 0.000 1.113 132 F CA 1.718 59.690 58.000 -0.047 0.000 1.214 132 F CB 0.019 38.998 39.000 -0.033 0.000 0.978 132 F HN 0.574 nan 8.300 nan 0.000 0.474 133 E N 0.109 120.331 120.200 0.037 0.000 2.051 133 E HA -0.264 4.086 4.350 -0.000 0.000 0.192 133 E C 2.211 178.737 176.600 -0.123 0.000 0.991 133 E CA 1.388 57.747 56.400 -0.068 0.000 0.799 133 E CB -0.378 29.354 29.700 0.054 0.000 0.748 133 E HN 0.420 nan 8.360 nan 0.000 0.449 134 L N 0.934 122.120 121.223 -0.062 0.000 2.042 134 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 134 L C 2.295 179.107 176.870 -0.096 0.000 1.076 134 L CA 2.046 56.853 54.840 -0.054 0.000 0.749 134 L CB -0.785 41.270 42.059 -0.006 0.000 0.893 134 L HN 0.126 nan 8.230 nan 0.000 0.432 135 T N -0.335 114.134 114.554 -0.141 0.000 2.788 135 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 135 T C 1.731 176.301 174.700 -0.217 0.000 1.044 135 T CA 1.394 63.395 62.100 -0.165 0.000 1.139 135 T CB -0.309 68.453 68.868 -0.177 0.000 0.867 135 T HN 0.360 nan 8.240 nan 0.000 0.454 136 N N 1.054 119.569 118.700 -0.309 0.000 2.244 136 N HA -0.009 4.731 4.740 -0.000 0.000 0.183 136 N C 1.830 177.236 175.510 -0.172 0.000 1.016 136 N CA 0.864 53.744 53.050 -0.283 0.000 0.866 136 N CB -0.091 38.168 38.487 -0.380 0.000 0.980 136 N HN 0.443 nan 8.380 nan 0.000 0.430 137 K N 0.678 120.996 120.400 -0.137 0.000 2.097 137 K HA -0.002 4.317 4.320 -0.000 0.000 0.206 137 K C 2.081 178.638 176.600 -0.072 0.000 1.049 137 K CA 0.563 56.800 56.287 -0.084 0.000 0.933 137 K CB -0.062 32.402 32.500 -0.061 0.000 0.717 137 K HN 0.136 nan 8.250 nan 0.000 0.442 138 L N 0.514 121.686 121.223 -0.085 0.000 2.017 138 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 138 L C 2.320 179.127 176.870 -0.104 0.000 1.073 138 L CA 0.982 55.789 54.840 -0.054 0.000 0.745 138 L CB -0.424 41.568 42.059 -0.110 0.000 0.894 138 L HN 0.004 nan 8.230 nan 0.000 0.432 139 V N -0.382 119.397 119.914 -0.225 0.000 2.287 139 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 139 V C 2.553 178.532 176.094 -0.191 0.000 1.053 139 V CA 2.438 64.527 62.300 -0.352 0.000 1.027 139 V CB -0.832 30.849 31.823 -0.236 0.000 0.646 139 V HN 0.513 nan 8.190 nan 0.000 0.447 140 T N -0.346 114.151 114.554 -0.094 0.000 2.652 140 T HA -0.207 4.143 4.350 -0.000 0.000 0.267 140 T C 2.129 176.813 174.700 -0.027 0.000 1.039 140 T CA 1.943 64.019 62.100 -0.040 0.000 1.153 140 T CB -0.364 68.481 68.868 -0.038 0.000 0.863 140 T HN 0.491 nan 8.240 nan 0.000 0.428 141 S N 0.834 116.517 115.700 -0.029 0.000 2.370 141 S HA -0.057 4.413 4.470 -0.000 0.000 0.226 141 S C 1.703 176.239 174.600 -0.106 0.000 1.033 141 S CA 1.124 59.289 58.200 -0.058 0.000 1.011 141 S CB -0.498 62.665 63.200 -0.061 0.000 0.852 141 S HN 0.383 nan 8.310 nan 0.000 0.457 142 F N 1.966 121.781 119.950 -0.225 0.000 2.206 142 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 142 F C 2.826 178.592 175.800 -0.056 0.000 1.090 142 F CA 1.130 58.997 58.000 -0.222 0.000 1.323 142 F CB -0.581 38.182 39.000 -0.395 0.000 1.028 142 F HN 0.254 nan 8.300 nan 0.000 0.492 143 S N -0.414 115.377 115.700 0.152 0.000 2.414 143 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 143 S C 2.069 176.721 174.600 0.087 0.000 1.022 143 S CA 0.865 59.196 58.200 0.218 0.000 0.958 143 S CB -0.515 62.831 63.200 0.243 0.000 0.797 143 S HN 0.383 nan 8.310 nan 0.000 0.493 144 K N 1.302 121.719 120.400 0.027 0.000 2.057 144 K HA 0.011 4.331 4.320 -0.000 0.000 0.207 144 K C 2.056 178.642 176.600 -0.023 0.000 1.049 144 K CA 0.986 57.271 56.287 -0.004 0.000 0.931 144 K CB -0.106 32.378 32.500 -0.028 0.000 0.714 144 K HN 0.304 nan 8.250 nan 0.000 0.440 145 R N 0.508 120.971 120.500 -0.063 0.000 2.325 145 R HA 0.006 4.346 4.340 -0.000 0.000 0.214 145 R C 0.051 176.335 176.300 -0.026 0.000 0.961 145 R CA 0.313 56.364 56.100 -0.082 0.000 1.086 145 R CB -0.333 29.850 30.300 -0.194 0.000 1.037 145 R HN 0.333 nan 8.270 nan 0.000 0.493 146 N N 0.547 119.262 118.700 0.025 0.000 2.735 146 N HA -0.176 4.564 4.740 -0.000 0.000 0.248 146 N C -1.144 174.430 175.510 0.106 0.000 1.083 146 N CA 0.425 53.513 53.050 0.064 0.000 0.703 146 N CB -0.904 37.607 38.487 0.041 0.000 1.005 146 N HN 0.191 nan 8.380 nan 0.000 0.550 147 L N -0.548 120.772 121.223 0.160 0.000 2.360 147 L HA 0.383 4.722 4.340 -0.000 0.000 0.271 147 L C 0.844 177.936 176.870 0.369 0.000 1.057 147 L CA -0.985 54.018 54.840 0.271 0.000 0.803 147 L CB 1.049 43.237 42.059 0.214 0.000 1.207 147 L HN 0.065 nan 8.230 nan 0.000 0.445 148 K N 2.528 123.148 120.400 0.367 0.000 2.284 148 K HA 0.302 4.622 4.320 -0.000 0.000 0.287 148 K C -1.164 175.626 176.600 0.316 0.000 1.081 148 K CA -0.051 56.353 56.287 0.195 0.000 0.910 148 K CB 0.103 32.689 32.500 0.143 0.000 1.088 148 K HN 0.381 nan 8.250 nan 0.000 0.478 149 Y N 1.571 121.892 120.300 0.034 0.000 2.634 149 Y HA 0.671 5.221 4.550 -0.000 0.000 0.340 149 Y C -1.510 174.241 175.900 -0.248 0.000 1.058 149 Y CA -1.442 56.688 58.100 0.050 0.000 1.081 149 Y CB 1.061 39.543 38.460 0.037 0.000 1.295 149 Y HN 0.347 nan 8.280 nan 0.000 0.487 150 Y N 0.923 121.385 120.300 0.271 0.000 2.492 150 Y HA 0.566 5.116 4.550 -0.000 0.000 0.346 150 Y C -0.571 175.478 175.900 0.250 0.000 0.997 150 Y CA -1.471 56.743 58.100 0.189 0.000 1.025 150 Y CB 2.388 40.953 38.460 0.174 0.000 1.263 150 Y HN 0.695 nan 8.280 nan 0.000 0.454 151 V N 0.504 120.626 119.914 0.348 0.000 2.435 151 V HA 1.092 5.212 4.120 -0.000 0.000 0.290 151 V C -0.080 176.139 176.094 0.209 0.000 1.030 151 V CA -0.070 62.376 62.300 0.244 0.000 0.881 151 V CB 0.866 32.805 31.823 0.194 0.000 0.983 151 V HN 1.015 nan 8.190 nan 0.000 0.445 152 G N 3.306 112.210 108.800 0.174 0.000 2.441 152 G HA2 0.332 4.292 3.960 -0.000 0.000 0.294 152 G HA3 0.332 4.292 3.960 -0.000 0.000 0.294 152 G C -1.608 173.379 174.900 0.144 0.000 1.393 152 G CA -1.117 44.075 45.100 0.154 0.000 0.796 152 G HN 0.820 nan 8.290 nan 0.000 0.494 153 N N -1.185 117.597 118.700 0.136 0.000 2.515 153 N HA 0.599 5.339 4.740 -0.000 0.000 0.279 153 N C -0.105 175.486 175.510 0.136 0.000 1.164 153 N CA -0.415 52.723 53.050 0.148 0.000 0.982 153 N CB 2.237 40.809 38.487 0.142 0.000 1.170 153 N HN 0.680 nan 8.380 nan 0.000 0.474 154 V N -1.039 118.960 119.914 0.141 0.000 3.040 154 V HA 0.612 4.732 4.120 -0.000 0.000 0.312 154 V C -1.103 175.050 176.094 0.098 0.000 1.115 154 V CA -0.999 61.362 62.300 0.101 0.000 0.998 154 V CB 1.593 33.454 31.823 0.064 0.000 1.042 154 V HN 0.537 nan 8.190 nan 0.000 0.433 155 F N 2.553 122.405 119.950 -0.162 0.000 2.405 155 F HA 0.738 5.265 4.527 -0.000 0.000 0.355 155 F C 0.377 176.021 175.800 -0.261 0.000 1.121 155 F CA -0.649 57.127 58.000 -0.373 0.000 1.112 155 F CB 1.413 39.889 39.000 -0.873 0.000 1.126 155 F HN 0.601 nan 8.300 nan 0.000 0.481 156 S N 4.818 120.106 115.700 -0.687 0.000 2.473 156 S HA 0.222 4.692 4.470 -0.000 0.000 0.312 156 S C 0.034 174.016 174.600 -1.030 0.000 1.087 156 S CA -0.437 57.384 58.200 -0.631 0.000 1.077 156 S CB 0.346 63.389 63.200 -0.262 0.000 1.065 156 S HN 0.726 nan 8.310 nan 0.000 0.510 157 S N 1.693 116.739 115.700 -1.089 0.000 2.601 157 S HA 0.226 4.696 4.470 -0.000 0.000 0.271 157 S C 0.368 174.814 174.600 -0.257 0.000 1.305 157 S CA -0.536 57.202 58.200 -0.771 0.000 1.022 157 S CB 0.547 63.486 63.200 -0.435 0.000 0.940 157 S HN 0.621 nan 8.310 nan 0.000 0.525 158 D N 1.440 121.796 120.400 -0.074 0.000 2.449 158 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 158 D C -0.095 176.233 176.300 0.047 0.000 1.094 158 D CA 0.259 54.266 54.000 0.012 0.000 0.846 158 D CB 0.613 41.458 40.800 0.076 0.000 1.003 158 D HN 0.495 nan 8.370 nan 0.000 0.504 159 A N 0.644 123.495 122.820 0.052 0.000 2.586 159 A HA 0.287 4.607 4.320 -0.000 0.000 0.320 159 A C 0.287 177.880 177.584 0.015 0.000 1.281 159 A CA -0.648 51.433 52.037 0.073 0.000 0.775 159 A CB -0.072 18.982 19.000 0.091 0.000 1.122 159 A HN -0.003 nan 8.150 nan 0.000 0.470 160 F N 1.966 121.831 119.950 -0.142 0.000 2.120 160 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 160 F C 0.914 176.451 175.800 -0.438 0.000 1.095 160 F CA 2.109 59.917 58.000 -0.320 0.000 1.249 160 F CB -0.028 38.737 39.000 -0.393 0.000 0.995 160 F HN 0.656 nan 8.300 nan 0.000 0.480 161 Y N -0.509 119.854 120.300 0.106 0.000 2.775 161 Y HA 0.426 4.976 4.550 -0.000 0.000 0.349 161 Y C 0.901 176.768 175.900 -0.056 0.000 1.094 161 Y CA 0.060 58.166 58.100 0.010 0.000 1.467 161 Y CB -0.166 38.358 38.460 0.106 0.000 1.272 161 Y HN 0.147 nan 8.280 nan 0.000 0.515 162 A N -0.472 122.316 122.820 -0.054 0.000 2.630 162 A HA 0.238 4.558 4.320 -0.000 0.000 0.287 162 A C 0.134 177.612 177.584 -0.176 0.000 1.040 162 A CA -0.413 51.601 52.037 -0.038 0.000 0.971 162 A CB 0.050 19.072 19.000 0.038 0.000 1.241 162 A HN 0.362 nan 8.150 nan 0.000 0.558 163 E N 2.003 121.938 120.200 -0.441 0.000 2.127 163 E HA 0.241 4.591 4.350 -0.000 0.000 0.262 163 E C -0.600 175.701 176.600 -0.498 0.000 1.144 163 E CA -0.440 55.394 56.400 -0.943 0.000 1.144 163 E CB 0.069 28.817 29.700 -1.588 0.000 1.297 163 E HN 0.709 nan 8.360 nan 0.000 0.469 164 D N 0.630 120.940 120.400 -0.151 0.000 2.181 164 D HA -0.081 4.559 4.640 -0.000 0.000 0.262 164 D C 0.932 177.290 176.300 0.097 0.000 1.222 164 D CA -0.143 53.851 54.000 -0.009 0.000 0.993 164 D CB 0.577 41.398 40.800 0.036 0.000 1.160 164 D HN 0.107 nan 8.370 nan 0.000 0.528 165 E N -1.151 119.104 120.200 0.092 0.000 2.060 165 E HA -0.140 4.210 4.350 -0.000 0.000 0.189 165 E C 1.774 178.448 176.600 0.123 0.000 0.974 165 E CA 0.643 57.104 56.400 0.102 0.000 0.808 165 E CB -0.108 29.624 29.700 0.053 0.000 0.768 165 E HN 0.501 nan 8.360 nan 0.000 0.453 166 E N 0.967 121.223 120.200 0.094 0.000 2.284 166 E HA -0.225 4.125 4.350 -0.000 0.000 0.200 166 E C 1.543 178.189 176.600 0.077 0.000 1.008 166 E CA 0.759 57.191 56.400 0.053 0.000 0.829 166 E CB -0.410 29.310 29.700 0.033 0.000 0.744 166 E HN 0.201 nan 8.360 nan 0.000 0.491 167 F N -0.064 119.893 119.950 0.012 0.000 2.046 167 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 167 F C 2.080 177.944 175.800 0.106 0.000 1.123 167 F CA 1.868 59.922 58.000 0.089 0.000 1.199 167 F CB -0.668 38.411 39.000 0.131 0.000 0.972 167 F HN -0.028 nan 8.300 nan 0.000 0.474 168 V N 0.957 120.972 119.914 0.169 0.000 2.282 168 V HA -0.373 3.747 4.120 -0.000 0.000 0.249 168 V C 2.510 178.568 176.094 -0.060 0.000 1.057 168 V CA 2.473 64.796 62.300 0.039 0.000 1.032 168 V CB -0.963 30.915 31.823 0.091 0.000 0.645 168 V HN 0.376 nan 8.190 nan 0.000 0.447 169 K N 0.382 120.747 120.400 -0.058 0.000 2.057 169 K HA -0.257 4.063 4.320 -0.000 0.000 0.207 169 K C 2.301 178.793 176.600 -0.179 0.000 1.049 169 K CA 1.993 58.225 56.287 -0.092 0.000 0.931 169 K CB -0.155 32.302 32.500 -0.072 0.000 0.714 169 K HN 0.436 nan 8.250 nan 0.000 0.440 170 K N -0.218 120.012 120.400 -0.283 0.000 2.002 170 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 170 K C 1.818 178.044 176.600 -0.622 0.000 1.048 170 K CA 2.029 58.016 56.287 -0.500 0.000 0.930 170 K CB -0.274 31.814 32.500 -0.687 0.000 0.714 170 K HN 0.270 nan 8.250 nan 0.000 0.438 171 W N 0.889 121.939 121.300 -0.417 0.000 2.436 171 W HA -0.089 4.570 4.660 -0.000 0.000 0.284 171 W C 2.581 178.955 176.519 -0.242 0.000 1.225 171 W CA 0.943 58.036 57.345 -0.419 0.000 1.271 171 W CB -0.167 28.909 29.460 -0.640 0.000 1.114 171 W HN 0.243 nan 8.180 nan 0.000 0.559 172 S N -0.384 115.298 115.700 -0.029 0.000 2.406 172 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 172 S C 1.823 176.408 174.600 -0.026 0.000 1.020 172 S CA 1.236 59.429 58.200 -0.011 0.000 0.965 172 S CB -1.033 62.153 63.200 -0.025 0.000 0.798 172 S HN 0.201 nan 8.310 nan 0.000 0.488 173 S N 1.283 116.936 115.700 -0.080 0.000 2.561 173 S HA 0.149 4.619 4.470 -0.000 0.000 0.225 173 S C 1.490 176.041 174.600 -0.081 0.000 0.977 173 S CA -0.192 57.960 58.200 -0.080 0.000 0.926 173 S CB -0.370 62.760 63.200 -0.116 0.000 0.769 173 S HN 0.553 nan 8.310 nan 0.000 0.533 174 R N 0.462 120.913 120.500 -0.080 0.000 2.388 174 R HA 0.326 4.666 4.340 -0.000 0.000 0.247 174 R C 1.242 177.561 176.300 0.031 0.000 0.931 174 R CA 0.358 56.428 56.100 -0.050 0.000 1.082 174 R CB 0.079 30.324 30.300 -0.091 0.000 1.135 174 R HN 0.537 nan 8.270 nan 0.000 0.525 175 G N 0.949 109.771 108.800 0.037 0.000 2.143 175 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.249 175 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.249 175 G C -0.389 174.567 174.900 0.093 0.000 0.981 175 G CA -0.377 44.762 45.100 0.064 0.000 0.665 175 G HN 0.313 nan 8.290 nan 0.000 0.528 176 N N 0.142 118.905 118.700 0.105 0.000 2.430 176 N HA 0.560 5.300 4.740 -0.000 0.000 0.292 176 N C 1.439 176.992 175.510 0.070 0.000 1.051 176 N CA 0.053 53.172 53.050 0.115 0.000 0.917 176 N CB 1.272 39.858 38.487 0.165 0.000 1.164 176 N HN 0.472 nan 8.380 nan 0.000 0.484 177 I N -1.883 118.720 120.570 0.055 0.000 4.018 177 I HA 0.538 4.708 4.170 -0.000 0.000 0.337 177 I C 0.303 176.401 176.117 -0.032 0.000 1.327 177 I CA -0.226 61.067 61.300 -0.011 0.000 1.100 177 I CB 0.400 38.391 38.000 -0.015 0.000 1.025 177 I HN 0.282 nan 8.210 nan 0.000 0.396 178 A N 0.467 123.298 122.820 0.018 0.000 2.586 178 A HA 0.736 5.056 4.320 -0.000 0.000 0.291 178 A C -1.637 175.974 177.584 0.044 0.000 1.062 178 A CA -0.469 51.579 52.037 0.019 0.000 0.666 178 A CB 1.855 20.863 19.000 0.013 0.000 1.281 178 A HN 0.070 nan 8.150 nan 0.000 0.421 179 V N 0.813 120.755 119.914 0.047 0.000 2.709 179 V HA 0.851 4.971 4.120 -0.000 0.000 0.308 179 V C -0.655 175.427 176.094 -0.020 0.000 1.062 179 V CA 0.187 62.508 62.300 0.034 0.000 0.901 179 V CB 1.689 33.626 31.823 0.190 0.000 1.003 179 V HN 1.458 nan 8.190 nan 0.000 0.425 180 E N 5.398 125.538 120.200 -0.098 0.000 2.350 180 E HA 0.564 4.914 4.350 -0.000 0.000 0.243 180 E C -0.406 176.101 176.600 -0.155 0.000 0.959 180 E CA -0.630 55.722 56.400 -0.080 0.000 0.883 180 E CB 1.380 31.047 29.700 -0.055 0.000 1.820 180 E HN 0.415 nan 8.360 nan 0.000 0.441 181 M N -0.862 118.666 119.600 -0.121 0.000 2.231 181 M HA 0.315 4.795 4.480 -0.000 0.000 0.347 181 M C 0.030 176.238 176.300 -0.154 0.000 0.901 181 M CA 0.215 55.428 55.300 -0.144 0.000 1.064 181 M CB 0.815 33.375 32.600 -0.067 0.000 1.861 181 M HN 0.443 nan 8.290 nan 0.000 0.638 182 E N -0.622 119.469 120.200 -0.181 0.000 2.541 182 E HA 0.142 4.492 4.350 -0.000 0.000 0.219 182 E C 1.478 177.881 176.600 -0.329 0.000 0.922 182 E CA 0.174 56.422 56.400 -0.253 0.000 1.095 182 E CB 0.133 29.625 29.700 -0.347 0.000 1.112 182 E HN 0.311 nan 8.360 nan 0.000 0.516 183 C N 1.090 120.173 119.300 -0.361 0.000 2.413 183 C HA -0.117 4.343 4.460 -0.000 0.000 0.276 183 C C 2.778 177.368 174.990 -0.667 0.000 1.236 183 C CA 1.337 59.967 59.018 -0.646 0.000 1.735 183 C CB -0.863 26.529 27.740 -0.581 0.000 2.031 183 C HN 0.587 nan 8.230 nan 0.000 0.474 184 A N 0.106 122.755 122.820 -0.286 0.000 1.883 184 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 184 A C 2.190 179.747 177.584 -0.044 0.000 1.186 184 A CA 2.675 54.657 52.037 -0.092 0.000 0.624 184 A CB -1.196 17.794 19.000 -0.018 0.000 0.822 184 A HN 0.580 nan 8.150 nan 0.000 0.444 185 T N 0.038 114.528 114.554 -0.107 0.000 2.708 185 T HA -0.150 4.200 4.350 -0.000 0.000 0.266 185 T C 1.862 176.436 174.700 -0.210 0.000 1.037 185 T CA 1.549 63.512 62.100 -0.228 0.000 1.146 185 T CB -0.440 68.254 68.868 -0.290 0.000 0.865 185 T HN 0.354 nan 8.240 nan 0.000 0.435 186 L N 0.578 121.646 121.223 -0.258 0.000 1.989 186 L HA -0.016 4.324 4.340 -0.000 0.000 0.211 186 L C 2.099 179.001 176.870 0.054 0.000 1.071 186 L CA 1.784 56.515 54.840 -0.183 0.000 0.749 186 L CB -0.834 41.047 42.059 -0.298 0.000 0.890 186 L HN 0.333 nan 8.230 nan 0.000 0.431 187 F N -0.996 118.949 119.950 -0.008 0.000 2.102 187 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 187 F C 2.350 178.144 175.800 -0.010 0.000 1.105 187 F CA 1.178 59.190 58.000 0.020 0.000 1.239 187 F CB -0.857 38.167 39.000 0.039 0.000 0.991 187 F HN 0.073 nan 8.300 nan 0.000 0.474 188 T N 0.748 115.400 114.554 0.164 0.000 2.746 188 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 188 T C 1.814 176.454 174.700 -0.100 0.000 1.039 188 T CA 0.999 63.131 62.100 0.054 0.000 1.142 188 T CB -0.456 68.469 68.868 0.095 0.000 0.866 188 T HN 0.045 nan 8.240 nan 0.000 0.444 189 L N 1.110 122.215 121.223 -0.196 0.000 2.093 189 L HA 0.037 4.377 4.340 -0.000 0.000 0.208 189 L C 2.473 179.093 176.870 -0.416 0.000 1.085 189 L CA 1.547 56.147 54.840 -0.399 0.000 0.755 189 L CB -0.872 40.952 42.059 -0.391 0.000 0.904 189 L HN 0.094 nan 8.230 nan 0.000 0.435 190 S N -0.677 114.960 115.700 -0.105 0.000 2.382 190 S HA -0.129 4.341 4.470 -0.000 0.000 0.228 190 S C 1.917 176.434 174.600 -0.139 0.000 1.027 190 S CA 0.885 59.086 58.200 0.001 0.000 0.991 190 S CB -0.184 63.209 63.200 0.322 0.000 0.823 190 S HN 0.359 nan 8.310 nan 0.000 0.469 191 K N 1.077 121.427 120.400 -0.083 0.000 2.057 191 K HA 0.055 4.375 4.320 -0.000 0.000 0.206 191 K C 2.088 178.596 176.600 -0.154 0.000 1.050 191 K CA 0.798 57.039 56.287 -0.076 0.000 0.935 191 K CB -0.895 31.592 32.500 -0.022 0.000 0.715 191 K HN 0.272 nan 8.250 nan 0.000 0.439 192 V N 1.877 121.657 119.914 -0.223 0.000 2.427 192 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 192 V C 2.009 177.898 176.094 -0.342 0.000 1.051 192 V CA 1.485 63.639 62.300 -0.243 0.000 1.048 192 V CB -0.245 31.426 31.823 -0.253 0.000 0.666 192 V HN 0.211 nan 8.190 nan 0.000 0.456 193 K N -0.248 119.787 120.400 -0.608 0.000 2.379 193 K HA 0.228 4.548 4.320 -0.000 0.000 0.194 193 K C 1.509 177.737 176.600 -0.620 0.000 1.031 193 K CA 0.867 56.669 56.287 -0.807 0.000 1.037 193 K CB 0.395 31.836 32.500 -1.765 0.000 0.824 193 K HN 0.553 nan 8.250 nan 0.000 0.516 194 G N 1.410 109.964 108.800 -0.409 0.000 2.132 194 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.234 194 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.234 194 G C -0.344 174.586 174.900 0.050 0.000 0.989 194 G CA -0.248 44.768 45.100 -0.140 0.000 0.676 194 G HN 0.061 nan 8.290 nan 0.000 0.522 195 W N 0.379 121.729 121.300 0.084 0.000 2.283 195 W HA 0.651 5.311 4.660 -0.000 0.000 0.341 195 W C 0.621 177.214 176.519 0.124 0.000 1.206 195 W CA -1.218 56.210 57.345 0.138 0.000 1.294 195 W CB 0.566 30.195 29.460 0.282 0.000 1.154 195 W HN -0.025 nan 8.180 nan 0.000 0.613 196 K N 1.764 122.374 120.400 0.350 0.000 2.281 196 K HA 0.461 4.781 4.320 -0.000 0.000 0.272 196 K C -0.384 176.371 176.600 0.257 0.000 1.048 196 K CA -0.147 56.272 56.287 0.220 0.000 0.898 196 K CB 1.232 33.806 32.500 0.122 0.000 1.128 196 K HN 0.215 nan 8.250 nan 0.000 0.460 197 S N 1.032 116.887 115.700 0.259 0.000 2.599 197 S HA 0.870 5.340 4.470 -0.000 0.000 0.287 197 S C -1.154 173.583 174.600 0.229 0.000 1.105 197 S CA -0.865 57.518 58.200 0.305 0.000 0.899 197 S CB 2.044 65.497 63.200 0.422 0.000 1.100 197 S HN 0.707 nan 8.310 nan 0.000 0.482 198 A N 0.802 123.793 122.820 0.284 0.000 2.581 198 A HA 0.916 5.235 4.320 -0.000 0.000 0.290 198 A C -1.262 176.516 177.584 0.325 0.000 1.119 198 A CA -0.751 51.435 52.037 0.249 0.000 0.670 198 A CB 1.478 20.534 19.000 0.093 0.000 1.280 198 A HN 0.632 nan 8.150 nan 0.000 0.425 199 T N 0.030 114.756 114.554 0.286 0.000 3.041 199 T HA 0.584 4.934 4.350 -0.000 0.000 0.321 199 T C -1.395 173.397 174.700 0.154 0.000 1.184 199 T CA -0.360 61.879 62.100 0.232 0.000 1.050 199 T CB 1.547 70.553 68.868 0.229 0.000 1.159 199 T HN 1.075 nan 8.240 nan 0.000 0.469 200 V N 3.603 123.617 119.914 0.167 0.000 2.656 200 V HA 0.678 4.798 4.120 -0.000 0.000 0.307 200 V C -0.739 175.520 176.094 0.275 0.000 1.051 200 V CA -0.888 61.489 62.300 0.129 0.000 0.893 200 V CB 1.790 33.642 31.823 0.050 0.000 0.999 200 V HN 0.714 nan 8.190 nan 0.000 0.426 201 L N 3.525 124.879 121.223 0.218 0.000 2.354 201 L HA 0.715 5.055 4.340 -0.000 0.000 0.269 201 L C -0.792 176.195 176.870 0.195 0.000 1.005 201 L CA -1.017 53.925 54.840 0.170 0.000 0.819 201 L CB 2.380 44.497 42.059 0.097 0.000 1.311 201 L HN 0.345 nan 8.230 nan 0.000 0.423 202 V N 2.589 122.544 119.914 0.067 0.000 2.370 202 V HA 0.223 4.343 4.120 -0.000 0.000 0.279 202 V C 0.153 176.222 176.094 -0.042 0.000 1.029 202 V CA -0.715 61.583 62.300 -0.003 0.000 0.870 202 V CB 1.809 33.589 31.823 -0.072 0.000 0.984 202 V HN 0.415 nan 8.190 nan 0.000 0.451 203 V N 5.382 125.261 119.914 -0.058 0.000 2.403 203 V HA 0.067 4.187 4.120 -0.000 0.000 0.265 203 V C 1.349 177.412 176.094 -0.051 0.000 1.034 203 V CA 0.856 63.128 62.300 -0.045 0.000 1.036 203 V CB 0.788 32.582 31.823 -0.048 0.000 1.032 203 V HN 1.113 nan 8.190 nan 0.000 0.478 204 S N 2.078 117.757 115.700 -0.034 0.000 2.524 204 S HA 0.157 4.627 4.470 -0.000 0.000 0.215 204 S C 0.292 174.884 174.600 -0.014 0.000 0.986 204 S CA -0.028 58.157 58.200 -0.026 0.000 0.911 204 S CB 0.022 63.211 63.200 -0.019 0.000 0.805 204 S HN 0.888 nan 8.310 nan 0.000 0.501 205 D N -0.097 120.293 120.400 -0.016 0.000 2.685 205 D HA 0.167 4.807 4.640 -0.000 0.000 0.236 205 D C -1.976 174.309 176.300 -0.025 0.000 1.233 205 D CA -0.577 53.415 54.000 -0.014 0.000 0.760 205 D CB 0.730 41.529 40.800 -0.001 0.000 1.410 205 D HN 0.018 nan 8.370 nan 0.000 0.439 206 N N 1.459 120.143 118.700 -0.027 0.000 2.483 206 N HA 0.243 4.983 4.740 -0.000 0.000 0.267 206 N C 0.053 175.551 175.510 -0.021 0.000 0.998 206 N CA -0.454 52.573 53.050 -0.038 0.000 0.918 206 N CB 1.571 40.027 38.487 -0.052 0.000 1.215 206 N HN 0.303 nan 8.380 nan 0.000 0.500 207 L N 2.755 123.973 121.223 -0.007 0.000 2.554 207 L HA 0.243 4.583 4.340 -0.000 0.000 0.226 207 L C 2.018 178.898 176.870 0.017 0.000 1.137 207 L CA 0.619 55.469 54.840 0.017 0.000 0.863 207 L CB -0.237 41.861 42.059 0.066 0.000 0.985 207 L HN 0.648 nan 8.230 nan 0.000 0.451 208 A N -1.278 121.536 122.820 -0.009 0.000 2.147 208 A HA 0.151 4.470 4.320 -0.000 0.000 0.211 208 A C 1.112 178.688 177.584 -0.013 0.000 1.160 208 A CA 0.457 52.486 52.037 -0.014 0.000 0.781 208 A CB 0.066 19.040 19.000 -0.043 0.000 0.842 208 A HN 0.260 nan 8.150 nan 0.000 0.475 219 L N 2.806 124.034 121.223 0.009 0.000 1.988 219 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 219 L C 1.999 178.881 176.870 0.020 0.000 1.071 219 L CA 2.260 57.101 54.840 0.002 0.000 0.744 219 L CB -0.347 41.707 42.059 -0.007 0.000 0.893 219 L HN 0.139 nan 8.230 nan 0.000 0.433 220 E N -0.314 119.899 120.200 0.021 0.000 2.136 220 E HA -0.354 3.996 4.350 -0.000 0.000 0.202 220 E C 2.165 178.800 176.600 0.058 0.000 1.019 220 E CA 1.906 58.326 56.400 0.032 0.000 0.819 220 E CB -0.302 29.412 29.700 0.023 0.000 0.739 220 E HN 0.462 nan 8.360 nan 0.000 0.458 221 K N 0.635 121.069 120.400 0.057 0.000 2.063 221 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 221 K C 2.291 178.965 176.600 0.125 0.000 1.048 221 K CA 1.615 57.947 56.287 0.076 0.000 0.928 221 K CB -0.008 32.530 32.500 0.063 0.000 0.713 221 K HN -0.051 nan 8.250 nan 0.000 0.442 222 S N 0.429 116.200 115.700 0.119 0.000 2.353 222 S HA -0.137 4.332 4.470 -0.000 0.000 0.222 222 S C 1.974 176.775 174.600 0.334 0.000 1.035 222 S CA 1.465 59.777 58.200 0.187 0.000 1.025 222 S CB -0.293 62.910 63.200 0.005 0.000 0.902 222 S HN 0.164 nan 8.310 nan 0.000 0.440 223 V N 2.480 122.528 119.914 0.224 0.000 2.252 223 V HA -0.256 3.864 4.120 -0.000 0.000 0.249 223 V C 2.469 178.781 176.094 0.363 0.000 1.056 223 V CA 1.704 64.175 62.300 0.284 0.000 1.022 223 V CB -0.633 31.253 31.823 0.105 0.000 0.641 223 V HN 0.447 nan 8.190 nan 0.000 0.445 224 M N -0.593 119.133 119.600 0.209 0.000 2.080 224 M HA -0.177 4.303 4.480 -0.000 0.000 0.260 224 M C 2.080 178.448 176.300 0.113 0.000 1.068 224 M CA 1.747 57.132 55.300 0.142 0.000 1.109 224 M CB -1.457 31.195 32.600 0.087 0.000 1.342 224 M HN 0.413 nan 8.290 nan 0.000 0.405 225 D N 0.047 120.534 120.400 0.144 0.000 2.104 225 D HA -0.128 4.512 4.640 -0.000 0.000 0.194 225 D C 1.979 178.234 176.300 -0.074 0.000 0.994 225 D CA 1.883 55.928 54.000 0.074 0.000 0.830 225 D CB -0.378 40.531 40.800 0.182 0.000 0.959 225 D HN 0.464 nan 8.370 nan 0.000 0.452 226 G N 0.844 109.691 108.800 0.078 0.000 2.402 226 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 226 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 226 G C 1.761 176.405 174.900 -0.427 0.000 1.162 226 G CA 1.178 46.160 45.100 -0.196 0.000 0.777 226 G HN 0.374 nan 8.290 nan 0.000 0.539 227 A N 0.989 123.638 122.820 -0.283 0.000 1.948 227 A HA -0.106 4.214 4.320 -0.000 0.000 0.220 227 A C 2.296 179.677 177.584 -0.338 0.000 1.177 227 A CA 2.096 53.898 52.037 -0.391 0.000 0.636 227 A CB -0.353 18.624 19.000 -0.039 0.000 0.815 227 A HN 0.423 nan 8.150 nan 0.000 0.449 228 K N -0.557 119.693 120.400 -0.251 0.000 2.103 228 K HA 0.050 4.370 4.320 -0.000 0.000 0.204 228 K C 2.271 178.701 176.600 -0.283 0.000 1.052 228 K CA 0.955 57.123 56.287 -0.200 0.000 0.945 228 K CB -0.265 32.177 32.500 -0.097 0.000 0.722 228 K HN 0.438 nan 8.250 nan 0.000 0.443 229 A N 1.067 123.600 122.820 -0.477 0.000 1.969 229 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 229 A C 2.330 179.692 177.584 -0.369 0.000 1.169 229 A CA 1.076 52.755 52.037 -0.597 0.000 0.635 229 A CB -0.444 17.679 19.000 -1.462 0.000 0.810 229 A HN 0.049 nan 8.150 nan 0.000 0.445 230 V N 0.047 119.751 119.914 -0.350 0.000 2.358 230 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 230 V C 2.511 178.454 176.094 -0.251 0.000 1.047 230 V CA 1.752 63.918 62.300 -0.224 0.000 1.035 230 V CB -0.685 30.936 31.823 -0.338 0.000 0.658 230 V HN 0.560 nan 8.190 nan 0.000 0.452 231 L N -0.367 120.625 121.223 -0.384 0.000 2.093 231 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 231 L C 2.379 179.032 176.870 -0.361 0.000 1.085 231 L CA 1.401 55.893 54.840 -0.580 0.000 0.755 231 L CB -0.685 40.628 42.059 -1.244 0.000 0.904 231 L HN 0.364 nan 8.230 nan 0.000 0.435 232 D N -0.497 119.812 120.400 -0.152 0.000 2.117 232 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 232 D C 2.101 178.392 176.300 -0.015 0.000 0.987 232 D CA 1.771 55.797 54.000 0.043 0.000 0.829 232 D CB -0.079 40.729 40.800 0.012 0.000 0.961 232 D HN 0.283 nan 8.370 nan 0.000 0.460 233 T N 1.651 116.167 114.554 -0.063 0.000 2.674 233 T HA -0.102 4.248 4.350 -0.000 0.000 0.265 233 T C 2.229 176.904 174.700 -0.042 0.000 1.039 233 T CA 0.454 62.527 62.100 -0.045 0.000 1.150 233 T CB -0.389 68.457 68.868 -0.038 0.000 0.864 233 T HN 0.113 nan 8.240 nan 0.000 0.427 234 L N 1.197 122.379 121.223 -0.067 0.000 2.127 234 L HA -0.108 4.232 4.340 -0.000 0.000 0.211 234 L C 2.379 179.228 176.870 -0.035 0.000 1.089 234 L CA 1.514 56.317 54.840 -0.062 0.000 0.757 234 L CB -0.590 41.410 42.059 -0.098 0.000 0.899 234 L HN 0.464 nan 8.230 nan 0.000 0.434 235 T N -4.461 110.089 114.554 -0.007 0.000 3.223 235 T HA 0.155 4.505 4.350 -0.000 0.000 0.259 235 T C 0.644 175.362 174.700 0.030 0.000 1.015 235 T CA -0.021 62.101 62.100 0.037 0.000 0.908 235 T CB -0.078 68.870 68.868 0.133 0.000 1.054 235 T HN 0.264 nan 8.240 nan 0.000 0.567 236 S N 0.000 115.705 115.700 0.009 0.000 2.498 236 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 236 S CA 0.000 58.202 58.200 0.003 0.000 1.107 236 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517