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 1n63_1_D DATA FIRST_RESID 3 DATA SEQUENCE KAHIELTING HPVEALVEPR TLLIHFIREQ QNLTGAHIGC DTSHCGACTV DATA SEQUENCE DLDGMSVKSC TMFAVQANGA SITTIEGMAA PDGTLSALQE GFRMMHGLQC DATA SEQUENCE GYCTPGMIMR SHRLLQENPS PTEAEIRFGI GGNLCRCTGY QNIVKAIQYA DATA SEQUENCE AAKINGVP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.607 176.600 0.011 0.000 0.988 3 K CA 0.000 56.289 56.287 0.004 0.000 0.838 3 K CB 0.000 32.513 32.500 0.021 0.000 1.064 4 A N 1.462 124.281 122.820 -0.001 0.000 2.306 4 A HA 0.440 4.760 4.320 -0.000 0.000 0.314 4 A C -1.009 176.595 177.584 0.033 0.000 1.164 4 A CA -0.213 51.827 52.037 0.005 0.000 0.822 4 A CB 0.382 19.359 19.000 -0.037 0.000 1.130 4 A HN 0.709 nan 8.150 nan 0.000 0.496 5 H N 1.820 120.872 119.070 -0.029 0.000 2.620 5 H HA 0.570 5.126 4.556 -0.000 0.000 0.313 5 H C -0.186 175.121 175.328 -0.036 0.000 1.075 5 H CA -0.188 55.847 56.048 -0.022 0.000 1.397 5 H CB 0.400 30.157 29.762 -0.010 0.000 1.446 5 H HN 0.632 nan 8.280 nan 0.000 0.493 6 I N 1.036 121.280 120.570 -0.544 0.000 2.846 6 I HA 0.622 4.792 4.170 -0.000 0.000 0.307 6 I C -1.072 174.755 176.117 -0.483 0.000 1.053 6 I CA -0.973 60.081 61.300 -0.409 0.000 1.050 6 I CB 2.673 40.490 38.000 -0.305 0.000 1.239 6 I HN 0.521 nan 8.210 nan 0.000 0.439 7 E N 5.216 125.264 120.200 -0.253 0.000 2.278 7 E HA 0.687 5.037 4.350 -0.000 0.000 0.272 7 E C -1.218 175.346 176.600 -0.060 0.000 0.890 7 E CA -0.697 55.624 56.400 -0.131 0.000 0.770 7 E CB 2.925 32.586 29.700 -0.066 0.000 1.212 7 E HN 0.709 nan 8.360 nan 0.000 0.415 8 L N -1.548 119.667 121.223 -0.013 0.000 2.656 8 L HA 0.776 5.116 4.340 -0.000 0.000 0.252 8 L C -0.911 175.983 176.870 0.039 0.000 1.129 8 L CA -0.901 53.945 54.840 0.010 0.000 0.962 8 L CB 2.140 44.205 42.059 0.010 0.000 1.565 8 L HN 0.244 nan 8.230 nan 0.000 0.389 9 T N 1.412 115.990 114.554 0.039 0.000 2.848 9 T HA 0.736 5.086 4.350 -0.000 0.000 0.285 9 T C -0.625 174.106 174.700 0.051 0.000 0.995 9 T CA -0.148 61.978 62.100 0.042 0.000 0.970 9 T CB 1.380 70.257 68.868 0.015 0.000 0.976 9 T HN 0.446 nan 8.240 nan 0.000 0.441 10 I N 2.633 123.246 120.570 0.071 0.000 2.466 10 I HA 0.340 4.510 4.170 -0.000 0.000 0.289 10 I C 0.173 176.334 176.117 0.073 0.000 1.026 10 I CA -0.954 60.386 61.300 0.066 0.000 1.078 10 I CB 1.652 39.698 38.000 0.075 0.000 1.249 10 I HN 0.775 nan 8.210 nan 0.000 0.429 11 N N 4.347 123.063 118.700 0.026 0.000 2.710 11 N HA -0.244 4.496 4.740 -0.000 0.000 0.249 11 N C 0.938 176.372 175.510 -0.127 0.000 1.059 11 N CA 0.639 53.689 53.050 -0.000 0.000 0.720 11 N CB -0.634 37.896 38.487 0.072 0.000 0.983 11 N HN 1.191 nan 8.380 nan 0.000 0.544 12 G N -1.473 107.235 108.800 -0.153 0.000 2.199 12 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.254 12 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.254 12 G C -0.199 174.482 174.900 -0.365 0.000 0.982 12 G CA 0.414 45.349 45.100 -0.276 0.000 0.632 12 G HN 0.642 nan 8.290 nan 0.000 0.529 13 H N 1.002 120.073 119.070 0.002 0.000 2.472 13 H HA 0.426 4.982 4.556 -0.000 0.000 0.338 13 H C -2.435 172.902 175.328 0.014 0.000 1.133 13 H CA -1.771 54.280 56.048 0.006 0.000 1.216 13 H CB 1.663 31.425 29.762 0.000 0.000 1.497 13 H HN 0.088 nan 8.280 nan 0.000 0.500 14 P HA 0.023 nan 4.420 nan 0.000 0.268 14 P C -0.482 176.877 177.300 0.099 0.000 1.205 14 P CA -0.059 63.094 63.100 0.089 0.000 0.771 14 P CB 0.759 32.502 31.700 0.071 0.000 0.858 15 V N 2.943 122.910 119.914 0.089 0.000 2.709 15 V HA 0.445 4.565 4.120 -0.000 0.000 0.308 15 V C -0.040 176.104 176.094 0.084 0.000 1.062 15 V CA -0.582 61.780 62.300 0.104 0.000 0.901 15 V CB 1.926 33.839 31.823 0.149 0.000 1.003 15 V HN 0.654 nan 8.190 nan 0.000 0.425 16 E N 3.640 123.897 120.200 0.095 0.000 2.314 16 E HA 0.918 5.268 4.350 -0.000 0.000 0.272 16 E C -0.919 175.746 176.600 0.108 0.000 0.884 16 E CA -0.935 55.498 56.400 0.055 0.000 0.753 16 E CB 2.747 32.534 29.700 0.144 0.000 1.213 16 E HN 0.888 nan 8.360 nan 0.000 0.432 17 A N 2.565 125.398 122.820 0.022 0.000 2.610 17 A HA 0.587 4.907 4.320 -0.000 0.000 0.291 17 A C -1.718 175.908 177.584 0.071 0.000 1.086 17 A CA -0.889 51.227 52.037 0.131 0.000 0.677 17 A CB 1.347 20.533 19.000 0.309 0.000 1.278 17 A HN 0.562 nan 8.150 nan 0.000 0.414 18 L N 1.500 122.803 121.223 0.133 0.000 2.287 18 L HA 0.676 5.016 4.340 -0.000 0.000 0.287 18 L C -0.411 176.497 176.870 0.064 0.000 1.022 18 L CA -0.919 53.983 54.840 0.103 0.000 0.814 18 L CB 1.648 43.777 42.059 0.117 0.000 1.217 18 L HN 0.753 nan 8.230 nan 0.000 0.420 19 V N -0.234 119.683 119.914 0.004 0.000 2.914 19 V HA 0.525 4.645 4.120 -0.000 0.000 0.314 19 V C -0.267 175.820 176.094 -0.011 0.000 1.084 19 V CA -0.980 61.317 62.300 -0.004 0.000 0.963 19 V CB 1.912 33.674 31.823 -0.102 0.000 1.025 19 V HN 0.679 nan 8.190 nan 0.000 0.432 20 E N 3.294 123.497 120.200 0.004 0.000 2.392 20 E HA 0.191 4.541 4.350 -0.000 0.000 0.264 20 E C -1.855 174.711 176.600 -0.058 0.000 1.024 20 E CA -1.310 55.077 56.400 -0.021 0.000 0.903 20 E CB 1.288 30.985 29.700 -0.005 0.000 0.963 20 E HN 0.579 nan 8.360 nan 0.000 0.432 21 P HA -0.194 nan 4.420 nan 0.000 0.219 21 P C 1.030 178.126 177.300 -0.341 0.000 1.146 21 P CA 1.382 64.360 63.100 -0.203 0.000 0.808 21 P CB 0.097 31.658 31.700 -0.231 0.000 0.779 22 R N -1.700 118.652 120.500 -0.246 0.000 2.276 22 R HA 0.084 4.424 4.340 -0.000 0.000 0.203 22 R C 0.245 176.657 176.300 0.186 0.000 1.017 22 R CA 0.494 56.472 56.100 -0.202 0.000 1.010 22 R CB -1.381 28.875 30.300 -0.075 0.000 0.900 22 R HN -0.069 nan 8.270 nan 0.000 0.469 23 T N 2.699 117.347 114.554 0.158 0.000 2.829 23 T HA 0.132 4.481 4.350 -0.000 0.000 0.293 23 T C 0.212 175.122 174.700 0.349 0.000 0.970 23 T CA -0.038 62.209 62.100 0.245 0.000 1.168 23 T CB 0.478 69.454 68.868 0.180 0.000 0.911 23 T HN 0.131 nan 8.240 nan 0.000 0.535 24 L N 3.931 125.359 121.223 0.343 0.000 2.461 24 L HA 0.124 4.464 4.340 -0.000 0.000 0.272 24 L C 1.780 178.734 176.870 0.138 0.000 1.197 24 L CA -0.630 54.313 54.840 0.172 0.000 0.836 24 L CB 0.246 42.328 42.059 0.038 0.000 1.105 24 L HN 0.544 nan 8.230 nan 0.000 0.477 25 L N 3.062 124.317 121.223 0.054 0.000 2.042 25 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 25 L C 2.008 178.935 176.870 0.095 0.000 1.076 25 L CA 1.741 56.638 54.840 0.095 0.000 0.749 25 L CB -0.468 41.609 42.059 0.029 0.000 0.893 25 L HN 0.669 nan 8.230 nan 0.000 0.432 26 I N -0.767 119.778 120.570 -0.043 0.000 2.286 26 I HA -0.305 3.865 4.170 -0.000 0.000 0.248 26 I C 2.278 178.361 176.117 -0.057 0.000 1.115 26 I CA 1.795 63.032 61.300 -0.105 0.000 1.392 26 I CB -0.480 37.386 38.000 -0.224 0.000 1.065 26 I HN 0.456 nan 8.210 nan 0.000 0.418 27 H N -1.758 117.365 119.070 0.088 0.000 2.372 27 H HA -0.105 4.451 4.556 -0.000 0.000 0.301 27 H C 1.890 177.285 175.328 0.113 0.000 1.065 27 H CA 1.555 57.656 56.048 0.088 0.000 1.364 27 H CB -0.247 29.573 29.762 0.097 0.000 1.406 27 H HN 0.373 nan 8.280 nan 0.000 0.521 28 F N 1.375 121.404 119.950 0.132 0.000 2.126 28 F HA -0.190 4.337 4.527 -0.000 0.000 0.299 28 F C 1.948 177.775 175.800 0.045 0.000 1.096 28 F CA 1.260 59.306 58.000 0.077 0.000 1.255 28 F CB -0.397 38.636 39.000 0.056 0.000 0.997 28 F HN 0.051 nan 8.300 nan 0.000 0.479 29 I N -0.036 120.523 120.570 -0.018 0.000 2.202 29 I HA -0.279 3.891 4.170 -0.000 0.000 0.242 29 I C 2.562 178.595 176.117 -0.139 0.000 1.091 29 I CA 1.449 62.666 61.300 -0.138 0.000 1.368 29 I CB -0.445 37.542 38.000 -0.022 0.000 1.058 29 I HN 0.049 nan 8.210 nan 0.000 0.410 30 R N 0.096 120.568 120.500 -0.047 0.000 2.093 30 R HA -0.075 4.265 4.340 -0.000 0.000 0.224 30 R C 2.166 178.452 176.300 -0.023 0.000 1.101 30 R CA 0.919 57.007 56.100 -0.019 0.000 0.979 30 R CB -0.011 30.320 30.300 0.051 0.000 0.877 30 R HN 0.348 nan 8.270 nan 0.000 0.441 31 E N 0.412 120.608 120.200 -0.007 0.000 2.079 31 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 31 E C 2.004 178.565 176.600 -0.066 0.000 0.961 31 E CA 0.942 57.339 56.400 -0.005 0.000 0.823 31 E CB 0.045 29.770 29.700 0.041 0.000 0.789 31 E HN 0.236 nan 8.360 nan 0.000 0.459 32 Q N 0.296 120.014 119.800 -0.137 0.000 2.137 32 Q HA -0.009 4.331 4.340 -0.000 0.000 0.198 32 Q C 1.955 177.788 176.000 -0.279 0.000 0.960 32 Q CA 0.895 56.583 55.803 -0.192 0.000 0.847 32 Q CB 0.258 28.879 28.738 -0.196 0.000 0.915 32 Q HN 0.060 nan 8.270 nan 0.000 0.448 33 Q N -0.085 119.471 119.800 -0.407 0.000 2.408 33 Q HA 0.084 4.424 4.340 -0.000 0.000 0.205 33 Q C -0.110 175.782 176.000 -0.181 0.000 0.919 33 Q CA 0.202 55.809 55.803 -0.327 0.000 0.932 33 Q CB 0.468 28.951 28.738 -0.425 0.000 1.058 33 Q HN 0.341 nan 8.270 nan 0.000 0.517 34 N N 0.069 118.684 118.700 -0.142 0.000 2.741 34 N HA -0.185 4.555 4.740 -0.000 0.000 0.250 34 N C -0.848 174.614 175.510 -0.079 0.000 1.115 34 N CA 0.494 53.492 53.050 -0.086 0.000 0.724 34 N CB -1.650 36.795 38.487 -0.070 0.000 1.090 34 N HN 0.268 nan 8.380 nan 0.000 0.558 35 L N 1.315 122.481 121.223 -0.095 0.000 2.397 35 L HA 0.199 4.539 4.340 -0.000 0.000 0.263 35 L C 1.475 178.298 176.870 -0.079 0.000 1.136 35 L CA -0.099 54.690 54.840 -0.085 0.000 1.019 35 L CB 0.303 42.306 42.059 -0.093 0.000 1.352 35 L HN 0.130 nan 8.230 nan 0.000 0.420 36 T N -3.489 111.031 114.554 -0.057 0.000 3.219 36 T HA 0.045 4.395 4.350 -0.000 0.000 0.249 36 T C 1.709 176.361 174.700 -0.080 0.000 1.099 36 T CA 0.304 62.386 62.100 -0.030 0.000 0.988 36 T CB 0.468 69.349 68.868 0.022 0.000 0.999 36 T HN 0.551 nan 8.240 nan 0.000 0.550 37 G N 1.917 110.619 108.800 -0.164 0.000 2.433 37 G HA2 0.218 4.178 3.960 -0.000 0.000 0.216 37 G HA3 0.218 4.178 3.960 -0.000 0.000 0.216 37 G C 0.852 175.364 174.900 -0.647 0.000 1.186 37 G CA 0.138 45.047 45.100 -0.319 0.000 0.779 37 G HN 0.851 nan 8.290 nan 0.000 0.543 38 A N 0.180 122.755 122.820 -0.408 0.000 2.511 38 A HA 0.488 4.808 4.320 -0.000 0.000 0.242 38 A C -0.302 177.054 177.584 -0.380 0.000 1.069 38 A CA 0.049 51.854 52.037 -0.387 0.000 0.763 38 A CB -0.138 18.741 19.000 -0.202 0.000 1.001 38 A HN 0.623 nan 8.150 nan 0.000 0.498 39 H N 0.100 119.022 119.070 -0.246 0.000 2.771 39 H HA 0.611 5.167 4.556 -0.000 0.000 0.367 39 H C -0.848 174.375 175.328 -0.175 0.000 1.172 39 H CA -0.895 54.961 56.048 -0.321 0.000 1.186 39 H CB 1.825 31.054 29.762 -0.888 0.000 1.790 39 H HN 0.565 nan 8.280 nan 0.000 0.556 40 I N 1.043 121.677 120.570 0.105 0.000 2.339 40 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 40 I C 0.752 177.008 176.117 0.232 0.000 0.994 40 I CA 0.043 61.411 61.300 0.114 0.000 1.191 40 I CB 1.707 39.766 38.000 0.099 0.000 1.343 40 I HN 0.871 nan 8.210 nan 0.000 0.458 41 G N 4.740 113.651 108.800 0.186 0.000 3.079 41 G HA2 0.272 4.232 3.960 -0.000 0.000 0.233 41 G HA3 0.272 4.232 3.960 -0.000 0.000 0.233 41 G C 0.070 175.046 174.900 0.127 0.000 1.062 41 G CA 0.244 45.473 45.100 0.216 0.000 0.809 41 G HN 0.714 nan 8.290 nan 0.000 0.535 42 C N -0.880 118.480 119.300 0.100 0.000 3.295 42 C HA 0.701 5.161 4.460 -0.000 0.000 0.341 42 C C -0.906 174.127 174.990 0.071 0.000 1.418 42 C CA -0.163 58.907 59.018 0.087 0.000 1.240 42 C CB 1.677 29.482 27.740 0.109 0.000 1.562 42 C HN 0.168 nan 8.230 nan 0.000 0.457 43 D N -0.752 119.693 120.400 0.074 0.000 2.563 43 D HA 0.194 4.834 4.640 -0.000 0.000 0.237 43 D C 0.811 177.146 176.300 0.059 0.000 1.282 43 D CA 0.663 54.698 54.000 0.059 0.000 0.816 43 D CB -0.280 40.556 40.800 0.060 0.000 1.066 43 D HN 0.937 nan 8.370 nan 0.000 0.501 44 T N -4.137 110.469 114.554 0.087 0.000 3.262 44 T HA 0.283 4.633 4.350 -0.000 0.000 0.300 44 T C 0.434 175.090 174.700 -0.074 0.000 0.959 44 T CA 0.088 62.241 62.100 0.087 0.000 0.936 44 T CB -0.117 68.912 68.868 0.269 0.000 1.169 44 T HN -0.068 nan 8.240 nan 0.000 0.532 45 S N 0.413 116.065 115.700 -0.080 0.000 3.450 45 S HA -0.189 4.281 4.470 -0.000 0.000 0.288 45 S C 0.628 175.081 174.600 -0.246 0.000 1.256 45 S CA 1.133 59.233 58.200 -0.168 0.000 0.910 45 S CB -2.084 60.993 63.200 -0.204 0.000 1.090 45 S HN 0.865 nan 8.310 nan 0.000 0.630 46 H N -0.118 118.947 119.070 -0.008 0.000 2.418 46 H HA 0.110 4.666 4.556 -0.000 0.000 0.300 46 H C 2.465 177.796 175.328 0.004 0.000 1.041 46 H CA 1.457 57.503 56.048 -0.004 0.000 1.364 46 H CB -0.153 29.612 29.762 0.005 0.000 1.439 46 H HN 0.765 nan 8.280 nan 0.000 0.540 47 C N -0.411 118.966 119.300 0.129 0.000 2.464 47 C HA 0.361 4.821 4.460 -0.000 0.000 0.278 47 C C 2.276 177.308 174.990 0.069 0.000 1.375 47 C CA 0.446 59.528 59.018 0.106 0.000 1.761 47 C CB -0.597 27.210 27.740 0.112 0.000 1.944 47 C HN 0.722 nan 8.230 nan 0.000 0.509 48 G N 0.485 109.304 108.800 0.030 0.000 2.155 48 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.257 48 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.257 48 G C 1.181 176.079 174.900 -0.004 0.000 0.983 48 G CA 0.792 45.894 45.100 0.005 0.000 0.676 48 G HN 1.485 nan 8.290 nan 0.000 0.528 49 A N -0.311 122.514 122.820 0.008 0.000 2.067 49 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 49 A C 2.466 180.001 177.584 -0.082 0.000 1.158 49 A CA 2.294 54.317 52.037 -0.023 0.000 0.661 49 A CB -0.791 18.213 19.000 0.007 0.000 0.801 49 A HN 1.812 nan 8.150 nan 0.000 0.452 50 C N -1.725 117.535 119.300 -0.066 0.000 2.693 50 C HA 0.354 4.814 4.460 -0.000 0.000 0.286 50 C C 0.796 175.734 174.990 -0.086 0.000 1.277 50 C CA -0.498 58.467 59.018 -0.089 0.000 1.705 50 C CB -2.208 25.484 27.740 -0.080 0.000 1.879 50 C HN 0.309 nan 8.230 nan 0.000 0.607 51 T N 2.809 117.317 114.554 -0.077 0.000 2.888 51 T HA 0.428 4.777 4.350 -0.000 0.000 0.301 51 T C 0.310 174.970 174.700 -0.067 0.000 1.001 51 T CA 0.545 62.608 62.100 -0.062 0.000 1.147 51 T CB 0.814 69.655 68.868 -0.046 0.000 0.931 51 T HN 0.794 nan 8.240 nan 0.000 0.541 52 V N 0.529 120.413 119.914 -0.049 0.000 3.074 52 V HA 0.720 4.840 4.120 -0.000 0.000 0.314 52 V C -0.785 175.302 176.094 -0.012 0.000 1.117 52 V CA -1.355 60.922 62.300 -0.039 0.000 1.014 52 V CB 2.325 34.126 31.823 -0.036 0.000 1.057 52 V HN 0.642 nan 8.190 nan 0.000 0.438 53 D N 1.405 121.809 120.400 0.007 0.000 2.274 53 D HA 0.606 5.246 4.640 -0.000 0.000 0.239 53 D C -0.891 175.423 176.300 0.023 0.000 1.104 53 D CA -0.006 54.017 54.000 0.039 0.000 0.840 53 D CB 1.379 42.248 40.800 0.115 0.000 1.100 53 D HN 0.868 nan 8.370 nan 0.000 0.477 54 L N 3.513 124.744 121.223 0.014 0.000 2.441 54 L HA 0.323 4.663 4.340 -0.000 0.000 0.270 54 L C -0.939 175.934 176.870 0.006 0.000 0.973 54 L CA -0.613 54.232 54.840 0.008 0.000 0.842 54 L CB 1.330 43.389 42.059 -0.001 0.000 1.239 54 L HN 0.361 nan 8.230 nan 0.000 0.406 55 D N 4.584 124.988 120.400 0.008 0.000 2.692 55 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 55 D C 1.080 177.381 176.300 0.002 0.000 1.172 55 D CA 1.776 55.779 54.000 0.004 0.000 0.636 55 D CB -0.799 40.001 40.800 -0.000 0.000 1.028 55 D HN 1.165 nan 8.370 nan 0.000 0.419 56 G N -1.369 107.435 108.800 0.007 0.000 2.148 56 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 56 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 56 G C 0.293 175.188 174.900 -0.008 0.000 0.981 56 G CA 0.634 45.733 45.100 -0.002 0.000 0.670 56 G HN 0.467 nan 8.290 nan 0.000 0.528 57 M N 0.331 119.930 119.600 -0.003 0.000 2.530 57 M HA 0.509 4.989 4.480 -0.000 0.000 0.307 57 M C -0.181 176.117 176.300 -0.004 0.000 1.161 57 M CA -0.657 54.638 55.300 -0.008 0.000 0.903 57 M CB 2.381 34.975 32.600 -0.011 0.000 1.711 57 M HN -0.007 nan 8.290 nan 0.000 0.451 58 S N 1.846 117.540 115.700 -0.009 0.000 2.439 58 S HA 0.513 4.983 4.470 -0.000 0.000 0.282 58 S C -0.461 174.124 174.600 -0.025 0.000 1.170 58 S CA -0.674 57.519 58.200 -0.011 0.000 1.054 58 S CB 0.380 63.572 63.200 -0.014 0.000 0.956 58 S HN 0.425 nan 8.310 nan 0.000 0.490 59 V N 4.439 124.336 119.914 -0.028 0.000 2.604 59 V HA 0.346 4.466 4.120 -0.000 0.000 0.305 59 V C -0.115 175.948 176.094 -0.051 0.000 1.043 59 V CA -1.029 61.247 62.300 -0.041 0.000 0.888 59 V CB 2.024 33.824 31.823 -0.037 0.000 0.995 59 V HN 0.699 nan 8.190 nan 0.000 0.429 60 K N 2.265 122.626 120.400 -0.065 0.000 2.262 60 K HA 0.141 4.461 4.320 -0.000 0.000 0.288 60 K C 1.211 177.759 176.600 -0.088 0.000 1.090 60 K CA 0.160 56.403 56.287 -0.074 0.000 0.918 60 K CB 0.649 33.100 32.500 -0.082 0.000 1.139 60 K HN 0.875 nan 8.250 nan 0.000 0.462 61 S N 0.582 116.232 115.700 -0.082 0.000 2.507 61 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 61 S C 1.887 176.414 174.600 -0.121 0.000 0.988 61 S CA 0.648 58.796 58.200 -0.086 0.000 0.944 61 S CB -0.629 62.535 63.200 -0.061 0.000 0.762 61 S HN 0.810 nan 8.310 nan 0.000 0.526 62 C N 0.549 119.769 119.300 -0.134 0.000 2.539 62 C HA 0.322 4.782 4.460 -0.000 0.000 0.271 62 C C 1.286 176.169 174.990 -0.179 0.000 1.412 62 C CA -0.012 58.909 59.018 -0.162 0.000 1.729 62 C CB -1.966 25.697 27.740 -0.130 0.000 1.739 62 C HN 0.470 nan 8.230 nan 0.000 0.570 63 T N 1.038 115.479 114.554 -0.189 0.000 3.415 63 T HA 0.427 4.777 4.350 -0.000 0.000 0.282 63 T C -0.475 174.061 174.700 -0.274 0.000 1.007 63 T CA 0.144 62.110 62.100 -0.223 0.000 0.958 63 T CB -0.236 68.534 68.868 -0.162 0.000 1.171 63 T HN 0.700 nan 8.240 nan 0.000 0.500 64 M N 0.960 120.360 119.600 -0.332 0.000 2.471 64 M HA 0.574 5.054 4.480 -0.000 0.000 0.284 64 M C -1.887 174.199 176.300 -0.356 0.000 1.203 64 M CA -0.766 54.349 55.300 -0.309 0.000 0.915 64 M CB 1.627 34.145 32.600 -0.137 0.000 1.734 64 M HN -0.037 nan 8.290 nan 0.000 0.485 65 F N 1.711 121.648 119.950 -0.023 0.000 2.379 65 F HA 0.564 5.091 4.527 -0.000 0.000 0.332 65 F C 1.346 177.110 175.800 -0.059 0.000 1.096 65 F CA 0.234 58.218 58.000 -0.026 0.000 1.105 65 F CB 1.191 40.175 39.000 -0.027 0.000 1.189 65 F HN 0.803 nan 8.300 nan 0.000 0.515 66 A N 1.550 124.436 122.820 0.109 0.000 1.978 66 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 66 A C 2.135 179.633 177.584 -0.144 0.000 1.170 66 A CA 2.212 54.184 52.037 -0.109 0.000 0.636 66 A CB -1.293 17.502 19.000 -0.343 0.000 0.810 66 A HN 0.754 nan 8.150 nan 0.000 0.448 67 V N -2.535 117.344 119.914 -0.058 0.000 2.594 67 V HA -0.288 3.832 4.120 -0.000 0.000 0.253 67 V C 1.997 178.075 176.094 -0.027 0.000 1.069 67 V CA 2.154 64.412 62.300 -0.070 0.000 1.082 67 V CB -1.231 30.557 31.823 -0.059 0.000 0.680 67 V HN 0.625 nan 8.190 nan 0.000 0.469 68 Q N 0.813 120.634 119.800 0.034 0.000 2.369 68 Q HA 0.156 4.496 4.340 -0.000 0.000 0.206 68 Q C 2.159 178.153 176.000 -0.010 0.000 0.963 68 Q CA 1.306 57.126 55.803 0.028 0.000 0.894 68 Q CB -0.253 28.521 28.738 0.061 0.000 0.965 68 Q HN 0.782 nan 8.270 nan 0.000 0.475 69 A N 0.848 123.647 122.820 -0.035 0.000 2.251 69 A HA 0.003 4.323 4.320 -0.000 0.000 0.209 69 A C 0.484 178.033 177.584 -0.058 0.000 1.187 69 A CA -0.345 51.667 52.037 -0.040 0.000 0.823 69 A CB -0.138 18.841 19.000 -0.035 0.000 0.846 69 A HN 0.169 nan 8.150 nan 0.000 0.486 70 N N 0.559 119.214 118.700 -0.075 0.000 2.412 70 N HA 0.264 5.004 4.740 -0.000 0.000 0.258 70 N C 1.285 176.768 175.510 -0.046 0.000 1.236 70 N CA 1.679 54.680 53.050 -0.081 0.000 0.882 70 N CB 0.241 38.678 38.487 -0.082 0.000 1.066 70 N HN 0.602 nan 8.380 nan 0.000 0.465 71 G N 1.247 110.024 108.800 -0.039 0.000 2.225 71 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.254 71 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.254 71 G C 0.329 175.222 174.900 -0.011 0.000 0.988 71 G CA 0.515 45.603 45.100 -0.020 0.000 0.625 71 G HN 0.983 nan 8.290 nan 0.000 0.527 72 A N -0.170 122.644 122.820 -0.011 0.000 2.313 72 A HA 0.747 5.067 4.320 -0.000 0.000 0.261 72 A C 0.736 178.324 177.584 0.007 0.000 1.090 72 A CA 1.062 53.098 52.037 -0.002 0.000 0.807 72 A CB 0.888 19.887 19.000 -0.002 0.000 1.055 72 A HN 1.563 nan 8.150 nan 0.000 0.492 73 S N 0.278 115.983 115.700 0.008 0.000 2.530 73 S HA 0.613 5.083 4.470 -0.000 0.000 0.322 73 S C -0.654 173.954 174.600 0.014 0.000 1.085 73 S CA -0.514 57.692 58.200 0.011 0.000 1.096 73 S CB -0.314 62.889 63.200 0.005 0.000 0.988 73 S HN 0.452 nan 8.310 nan 0.000 0.466 74 I N 3.795 124.377 120.570 0.019 0.000 2.493 74 I HA 0.408 4.578 4.170 -0.000 0.000 0.298 74 I C -0.188 175.933 176.117 0.007 0.000 0.998 74 I CA -0.575 60.736 61.300 0.018 0.000 1.137 74 I CB 2.461 40.480 38.000 0.032 0.000 1.310 74 I HN 0.454 nan 8.210 nan 0.000 0.445 75 T N 2.994 117.545 114.554 -0.004 0.000 2.812 75 T HA 0.456 4.806 4.350 -0.000 0.000 0.282 75 T C 0.006 174.674 174.700 -0.053 0.000 0.990 75 T CA -0.694 61.386 62.100 -0.034 0.000 0.960 75 T CB 1.521 70.357 68.868 -0.052 0.000 0.948 75 T HN 0.758 nan 8.240 nan 0.000 0.438 76 T N -0.108 114.406 114.554 -0.066 0.000 2.922 76 T HA 0.521 4.871 4.350 -0.000 0.000 0.281 76 T C 1.352 175.980 174.700 -0.120 0.000 1.005 76 T CA -0.819 61.226 62.100 -0.091 0.000 0.982 76 T CB 0.735 69.553 68.868 -0.084 0.000 1.158 76 T HN 0.220 nan 8.240 nan 0.000 0.566 77 I N 0.845 121.330 120.570 -0.142 0.000 2.361 77 I HA -0.033 4.137 4.170 -0.000 0.000 0.251 77 I C 2.090 178.132 176.117 -0.125 0.000 1.133 77 I CA 1.510 62.716 61.300 -0.156 0.000 1.413 77 I CB -0.798 37.092 38.000 -0.184 0.000 1.073 77 I HN 0.774 nan 8.210 nan 0.000 0.424 78 E N 0.064 120.204 120.200 -0.101 0.000 2.333 78 E HA -0.079 4.271 4.350 -0.000 0.000 0.198 78 E C 2.082 178.649 176.600 -0.055 0.000 1.007 78 E CA 1.036 57.394 56.400 -0.071 0.000 0.845 78 E CB -0.528 29.137 29.700 -0.057 0.000 0.766 78 E HN 0.584 nan 8.360 nan 0.000 0.507 79 G N -0.509 108.249 108.800 -0.070 0.000 3.042 79 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.212 79 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.212 79 G C 1.222 176.062 174.900 -0.100 0.000 1.166 79 G CA -0.119 44.943 45.100 -0.064 0.000 0.767 79 G HN 0.054 nan 8.290 nan 0.000 0.546 80 M N 1.060 120.585 119.600 -0.124 0.000 2.334 80 M HA 0.238 4.718 4.480 -0.000 0.000 0.266 80 M C 1.692 177.938 176.300 -0.089 0.000 1.082 80 M CA 0.081 55.290 55.300 -0.152 0.000 1.141 80 M CB -0.629 31.864 32.600 -0.179 0.000 1.380 80 M HN 0.192 nan 8.290 nan 0.000 0.440 81 A N 0.975 123.759 122.820 -0.061 0.000 2.386 81 A HA 0.541 4.861 4.320 -0.000 0.000 0.248 81 A C 0.499 178.069 177.584 -0.023 0.000 1.082 81 A CA -0.046 51.971 52.037 -0.032 0.000 0.789 81 A CB 0.031 19.017 19.000 -0.023 0.000 1.025 81 A HN 0.422 nan 8.150 nan 0.000 0.490 82 A N 2.465 125.279 122.820 -0.010 0.000 2.386 82 A HA 0.503 4.823 4.320 -0.000 0.000 0.246 82 A C -1.222 176.361 177.584 -0.001 0.000 1.089 82 A CA -0.799 51.235 52.037 -0.005 0.000 0.790 82 A CB -0.561 18.441 19.000 0.003 0.000 1.042 82 A HN 0.609 nan 8.150 nan 0.000 0.497 83 P HA -0.142 nan 4.420 nan 0.000 0.219 83 P C 0.383 177.689 177.300 0.009 0.000 1.146 83 P CA 1.668 64.772 63.100 0.008 0.000 0.808 83 P CB -0.027 31.677 31.700 0.006 0.000 0.779 84 D N -2.236 118.169 120.400 0.007 0.000 2.340 84 D HA 0.103 4.743 4.640 -0.000 0.000 0.220 84 D C 1.460 177.764 176.300 0.008 0.000 1.039 84 D CA 0.563 54.568 54.000 0.008 0.000 0.866 84 D CB -0.742 40.063 40.800 0.008 0.000 0.913 84 D HN 0.230 nan 8.370 nan 0.000 0.523 85 G N -0.509 108.294 108.800 0.006 0.000 2.234 85 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.235 85 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.235 85 G C 0.498 175.401 174.900 0.006 0.000 0.997 85 G CA 0.188 45.290 45.100 0.004 0.000 0.623 85 G HN 0.451 nan 8.290 nan 0.000 0.514 86 T N 2.790 117.349 114.554 0.009 0.000 2.902 86 T HA 0.435 4.785 4.350 -0.000 0.000 0.301 86 T C 1.062 175.770 174.700 0.014 0.000 1.012 86 T CA 0.054 62.163 62.100 0.015 0.000 1.151 86 T CB 0.827 69.706 68.868 0.018 0.000 0.946 86 T HN 0.376 nan 8.240 nan 0.000 0.542 87 L N 3.081 124.316 121.223 0.020 0.000 2.461 87 L HA 0.203 4.543 4.340 -0.000 0.000 0.272 87 L C 1.392 178.280 176.870 0.030 0.000 1.197 87 L CA -0.637 54.215 54.840 0.020 0.000 0.836 87 L CB 0.315 42.391 42.059 0.028 0.000 1.105 87 L HN 0.783 nan 8.230 nan 0.000 0.477 88 S N 1.601 117.313 115.700 0.021 0.000 2.589 88 S HA 0.177 4.647 4.470 -0.000 0.000 0.265 88 S C 1.151 175.800 174.600 0.082 0.000 1.342 88 S CA -0.156 58.068 58.200 0.039 0.000 1.005 88 S CB 1.347 64.555 63.200 0.013 0.000 0.909 88 S HN 0.707 nan 8.310 nan 0.000 0.555 89 A N 1.621 124.505 122.820 0.106 0.000 1.908 89 A HA -0.031 4.289 4.320 -0.000 0.000 0.218 89 A C 2.192 179.902 177.584 0.209 0.000 1.181 89 A CA 1.600 53.733 52.037 0.159 0.000 0.627 89 A CB -1.093 17.988 19.000 0.135 0.000 0.818 89 A HN 0.846 nan 8.150 nan 0.000 0.445 90 L N -1.074 120.257 121.223 0.180 0.000 2.017 90 L HA -0.266 4.074 4.340 -0.000 0.000 0.208 90 L C 2.947 179.947 176.870 0.217 0.000 1.073 90 L CA 1.762 56.743 54.840 0.234 0.000 0.745 90 L CB -0.568 41.587 42.059 0.159 0.000 0.894 90 L HN 0.476 nan 8.230 nan 0.000 0.432 91 Q N -0.476 119.370 119.800 0.076 0.000 2.061 91 Q HA -0.288 4.052 4.340 -0.000 0.000 0.204 91 Q C 2.160 178.220 176.000 0.099 0.000 0.984 91 Q CA 1.954 57.777 55.803 0.034 0.000 0.846 91 Q CB -0.166 28.564 28.738 -0.012 0.000 0.902 91 Q HN 0.470 nan 8.270 nan 0.000 0.421 92 E N -0.134 120.130 120.200 0.107 0.000 2.077 92 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 92 E C 2.000 178.592 176.600 -0.014 0.000 0.989 92 E CA 1.125 57.575 56.400 0.084 0.000 0.800 92 E CB -0.180 29.607 29.700 0.145 0.000 0.746 92 E HN 0.412 nan 8.360 nan 0.000 0.452 93 G N 0.017 108.850 108.800 0.055 0.000 2.402 93 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.216 93 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.216 93 G C 1.226 176.057 174.900 -0.115 0.000 1.162 93 G CA 0.463 45.448 45.100 -0.192 0.000 0.777 93 G HN 0.227 nan 8.290 nan 0.000 0.539 94 F N 0.711 120.613 119.950 -0.080 0.000 2.161 94 F HA 0.025 4.552 4.527 -0.000 0.000 0.300 94 F C 2.719 178.482 175.800 -0.063 0.000 1.089 94 F CA 1.497 59.462 58.000 -0.057 0.000 1.282 94 F CB -0.186 38.799 39.000 -0.024 0.000 1.010 94 F HN 0.056 nan 8.300 nan 0.000 0.485 95 R N -0.431 120.127 120.500 0.096 0.000 2.066 95 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 95 R C 2.225 178.497 176.300 -0.047 0.000 1.131 95 R CA 1.309 57.431 56.100 0.037 0.000 0.955 95 R CB -0.149 30.166 30.300 0.026 0.000 0.851 95 R HN 0.078 nan 8.270 nan 0.000 0.432 96 M N -0.124 119.368 119.600 -0.180 0.000 2.159 96 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 96 M C 1.675 177.855 176.300 -0.200 0.000 1.063 96 M CA 1.430 56.576 55.300 -0.256 0.000 1.110 96 M CB -0.337 31.896 32.600 -0.611 0.000 1.374 96 M HN 0.228 nan 8.290 nan 0.000 0.411 97 M N -1.588 117.879 119.600 -0.221 0.000 2.495 97 M HA 0.052 4.532 4.480 -0.000 0.000 0.237 97 M C -0.028 176.256 176.300 -0.027 0.000 1.131 97 M CA 0.199 55.420 55.300 -0.132 0.000 1.032 97 M CB -1.476 31.012 32.600 -0.187 0.000 1.513 97 M HN 0.366 nan 8.290 nan 0.000 0.488 98 H N 0.655 119.656 119.070 -0.114 0.000 2.748 98 H HA -0.135 4.421 4.556 -0.000 0.000 0.322 98 H C 0.906 176.180 175.328 -0.089 0.000 1.208 98 H CA 0.610 56.614 56.048 -0.072 0.000 1.151 98 H CB -1.646 28.084 29.762 -0.055 0.000 1.505 98 H HN 0.495 nan 8.280 nan 0.000 0.429 99 G N 0.759 109.444 108.800 -0.192 0.000 3.314 99 G HA2 0.432 4.392 3.960 -0.000 0.000 0.238 99 G HA3 0.432 4.392 3.960 -0.000 0.000 0.238 99 G C 0.386 175.240 174.900 -0.077 0.000 1.184 99 G CA 0.284 45.203 45.100 -0.301 0.000 0.806 99 G HN 0.663 nan 8.290 nan 0.000 0.536 100 L N -5.123 116.054 121.223 -0.076 0.000 2.540 100 L HA 0.720 5.060 4.340 -0.000 0.000 0.256 100 L C -0.226 176.619 176.870 -0.042 0.000 1.001 100 L CA -1.099 53.744 54.840 0.005 0.000 0.843 100 L CB 1.426 43.570 42.059 0.141 0.000 1.436 100 L HN -0.054 nan 8.230 nan 0.000 0.410 101 Q N 0.339 120.138 119.800 -0.000 0.000 2.125 101 Q HA 0.109 4.449 4.340 -0.000 0.000 0.164 101 Q C 1.698 177.732 176.000 0.057 0.000 0.559 101 Q CA 0.687 56.517 55.803 0.046 0.000 0.782 101 Q CB 0.382 29.125 28.738 0.009 0.000 1.078 101 Q HN 0.953 nan 8.270 nan 0.000 0.431 102 C N 0.236 119.561 119.300 0.042 0.000 2.448 102 C HA 0.393 4.853 4.460 -0.000 0.000 0.280 102 C C 1.706 176.751 174.990 0.092 0.000 1.398 102 C CA 0.484 59.533 59.018 0.051 0.000 1.774 102 C CB -1.068 26.688 27.740 0.026 0.000 1.888 102 C HN 0.877 nan 8.230 nan 0.000 0.519 103 G N -0.851 108.013 108.800 0.107 0.000 2.179 103 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.260 103 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.260 103 G C 0.378 175.396 174.900 0.197 0.000 0.977 103 G CA 0.647 45.825 45.100 0.130 0.000 0.641 103 G HN 0.643 nan 8.290 nan 0.000 0.533 104 Y N 0.713 121.046 120.300 0.055 0.000 2.337 104 Y HA 0.040 4.590 4.550 -0.000 0.000 0.293 104 Y C 2.958 178.981 175.900 0.206 0.000 1.123 104 Y CA 2.207 60.348 58.100 0.069 0.000 1.201 104 Y CB -0.227 38.186 38.460 -0.078 0.000 1.011 104 Y HN 0.768 nan 8.280 nan 0.000 0.545 105 C N -2.041 117.368 119.300 0.181 0.000 2.594 105 C HA 0.106 4.566 4.460 -0.000 0.000 0.265 105 C C 2.253 177.261 174.990 0.030 0.000 1.351 105 C CA 0.632 59.708 59.018 0.095 0.000 1.744 105 C CB -1.328 26.477 27.740 0.108 0.000 1.890 105 C HN 0.419 nan 8.230 nan 0.000 0.551 106 T N 2.797 117.363 114.554 0.021 0.000 2.737 106 T HA -0.041 4.309 4.350 -0.000 0.000 0.265 106 T C -0.325 174.258 174.700 -0.195 0.000 1.038 106 T CA 2.198 64.256 62.100 -0.071 0.000 1.144 106 T CB -1.276 67.568 68.868 -0.039 0.000 0.866 106 T HN 0.418 nan 8.240 nan 0.000 0.434 107 P HA -0.090 nan 4.420 nan 0.000 0.214 107 P C 1.803 178.979 177.300 -0.206 0.000 1.163 107 P CA 1.337 64.287 63.100 -0.250 0.000 0.889 107 P CB -0.504 30.982 31.700 -0.357 0.000 0.790 108 G N -1.061 107.640 108.800 -0.166 0.000 2.422 108 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 108 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 108 G C 1.536 176.396 174.900 -0.066 0.000 1.146 108 G CA 1.113 46.150 45.100 -0.105 0.000 0.769 108 G HN 0.176 nan 8.290 nan 0.000 0.547 109 M N 0.386 119.951 119.600 -0.060 0.000 2.132 109 M HA 0.191 4.671 4.480 -0.000 0.000 0.263 109 M C 2.337 178.589 176.300 -0.080 0.000 1.065 109 M CA 1.162 56.466 55.300 0.008 0.000 1.122 109 M CB -0.321 32.349 32.600 0.117 0.000 1.365 109 M HN 0.219 nan 8.290 nan 0.000 0.411 110 I N -0.766 119.626 120.570 -0.297 0.000 2.315 110 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 110 I C 1.959 178.010 176.117 -0.109 0.000 1.117 110 I CA 0.801 61.911 61.300 -0.317 0.000 1.404 110 I CB -0.394 37.316 38.000 -0.484 0.000 1.071 110 I HN 0.303 nan 8.210 nan 0.000 0.419 111 M N -0.009 119.530 119.600 -0.101 0.000 2.175 111 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 111 M C 2.352 178.677 176.300 0.042 0.000 1.063 111 M CA 1.514 56.796 55.300 -0.030 0.000 1.119 111 M CB -1.306 31.256 32.600 -0.063 0.000 1.377 111 M HN 0.116 nan 8.290 nan 0.000 0.415 112 R N 0.605 121.115 120.500 0.016 0.000 2.073 112 R HA -0.013 4.327 4.340 -0.000 0.000 0.234 112 R C 2.092 178.428 176.300 0.060 0.000 1.134 112 R CA 2.156 58.275 56.100 0.031 0.000 0.952 112 R CB -0.878 29.435 30.300 0.023 0.000 0.850 112 R HN 0.264 nan 8.270 nan 0.000 0.433 113 S N -0.264 115.488 115.700 0.085 0.000 2.419 113 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 113 S C 1.586 176.259 174.600 0.122 0.000 1.016 113 S CA 1.336 59.609 58.200 0.121 0.000 0.974 113 S CB -0.550 62.769 63.200 0.197 0.000 0.786 113 S HN 0.620 nan 8.310 nan 0.000 0.492 114 H N 1.786 120.866 119.070 0.017 0.000 2.321 114 H HA -0.023 4.533 4.556 -0.000 0.000 0.300 114 H C 2.288 177.623 175.328 0.012 0.000 1.087 114 H CA 2.042 58.096 56.048 0.010 0.000 1.319 114 H CB -0.105 29.649 29.762 -0.014 0.000 1.379 114 H HN 0.089 nan 8.280 nan 0.000 0.501 115 R N 0.222 120.678 120.500 -0.073 0.000 2.090 115 R HA -0.039 4.301 4.340 -0.000 0.000 0.228 115 R C 2.308 178.565 176.300 -0.072 0.000 1.110 115 R CA 1.183 57.207 56.100 -0.128 0.000 0.973 115 R CB -1.050 29.225 30.300 -0.041 0.000 0.869 115 R HN 0.460 nan 8.270 nan 0.000 0.440 116 L N 0.258 121.471 121.223 -0.016 0.000 2.012 116 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 116 L C 1.742 178.611 176.870 -0.001 0.000 1.073 116 L CA 1.854 56.699 54.840 0.008 0.000 0.748 116 L CB -0.443 41.640 42.059 0.040 0.000 0.891 116 L HN 0.287 nan 8.230 nan 0.000 0.431 117 L N -1.223 119.996 121.223 -0.006 0.000 2.478 117 L HA -0.080 4.260 4.340 -0.000 0.000 0.223 117 L C 2.379 179.224 176.870 -0.042 0.000 1.140 117 L CA 0.413 55.250 54.840 -0.005 0.000 0.842 117 L CB -0.357 41.716 42.059 0.023 0.000 0.953 117 L HN 0.446 nan 8.230 nan 0.000 0.452 118 Q N -0.114 119.631 119.800 -0.091 0.000 2.163 118 Q HA -0.142 4.198 4.340 -0.000 0.000 0.198 118 Q C 1.834 177.804 176.000 -0.051 0.000 0.954 118 Q CA 0.985 56.734 55.803 -0.091 0.000 0.851 118 Q CB 0.106 28.750 28.738 -0.156 0.000 0.928 118 Q HN 0.518 nan 8.270 nan 0.000 0.459 119 E N 0.773 120.950 120.200 -0.040 0.000 2.110 119 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 119 E C 0.510 177.107 176.600 -0.005 0.000 0.988 119 E CA 0.662 57.052 56.400 -0.016 0.000 0.804 119 E CB 0.174 29.873 29.700 -0.001 0.000 0.745 119 E HN 0.040 nan 8.360 nan 0.000 0.458 120 N N -0.876 117.824 118.700 -0.001 0.000 2.621 120 N HA 0.115 4.855 4.740 -0.000 0.000 0.271 120 N C -2.563 172.950 175.510 0.006 0.000 1.181 120 N CA -1.677 51.377 53.050 0.007 0.000 0.805 120 N CB 1.332 39.830 38.487 0.019 0.000 1.351 120 N HN -0.267 nan 8.380 nan 0.000 0.539 121 P HA 0.098 nan 4.420 nan 0.000 0.225 121 P C -0.337 176.968 177.300 0.009 0.000 1.156 121 P CA 0.818 63.920 63.100 0.004 0.000 0.787 121 P CB 0.452 32.151 31.700 -0.002 0.000 0.802 122 S N 0.317 116.022 115.700 0.009 0.000 2.062 122 S HA 0.284 4.754 4.470 -0.000 0.000 0.163 122 S C -2.470 172.138 174.600 0.012 0.000 1.612 122 S CA -0.919 57.286 58.200 0.009 0.000 1.251 122 S CB 0.364 63.566 63.200 0.003 0.000 1.174 122 S HN 0.114 nan 8.310 nan 0.000 0.428 123 P HA 0.277 nan 4.420 nan 0.000 0.282 123 P C 0.216 177.529 177.300 0.022 0.000 1.249 123 P CA -0.260 62.855 63.100 0.024 0.000 0.806 123 P CB 0.802 32.524 31.700 0.037 0.000 0.984 124 T N -2.005 112.560 114.554 0.018 0.000 2.788 124 T HA 0.081 4.431 4.350 -0.000 0.000 0.287 124 T C 1.263 175.978 174.700 0.024 0.000 1.007 124 T CA -0.321 61.788 62.100 0.016 0.000 1.005 124 T CB 0.761 69.633 68.868 0.007 0.000 1.012 124 T HN 0.551 nan 8.240 nan 0.000 0.530 125 E N 0.477 120.690 120.200 0.021 0.000 2.085 125 E HA -0.157 4.193 4.350 -0.000 0.000 0.194 125 E C 2.274 178.893 176.600 0.031 0.000 0.994 125 E CA 1.179 57.595 56.400 0.026 0.000 0.801 125 E CB -0.634 29.078 29.700 0.021 0.000 0.743 125 E HN 0.792 nan 8.360 nan 0.000 0.453 126 A N 0.935 123.770 122.820 0.024 0.000 1.933 126 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 126 A C 1.921 179.542 177.584 0.061 0.000 1.175 126 A CA 1.620 53.675 52.037 0.030 0.000 0.628 126 A CB -0.480 18.522 19.000 0.003 0.000 0.814 126 A HN 0.353 nan 8.150 nan 0.000 0.444 127 E N -0.297 119.933 120.200 0.050 0.000 2.110 127 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 127 E C 1.844 178.512 176.600 0.114 0.000 0.988 127 E CA 1.183 57.633 56.400 0.083 0.000 0.804 127 E CB -0.287 29.441 29.700 0.046 0.000 0.745 127 E HN 0.715 nan 8.360 nan 0.000 0.458 128 I N 0.774 121.391 120.570 0.077 0.000 2.142 128 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 128 I C 2.528 178.684 176.117 0.065 0.000 1.078 128 I CA 1.207 62.549 61.300 0.070 0.000 1.343 128 I CB -0.236 37.797 38.000 0.055 0.000 1.046 128 I HN 0.014 nan 8.210 nan 0.000 0.405 129 R N 0.022 120.557 120.500 0.057 0.000 2.083 129 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 129 R C 2.376 178.692 176.300 0.027 0.000 1.137 129 R CA 1.861 57.970 56.100 0.015 0.000 0.951 129 R CB -0.595 29.707 30.300 0.003 0.000 0.851 129 R HN 0.249 nan 8.270 nan 0.000 0.434 130 F N 0.885 120.811 119.950 -0.041 0.000 2.134 130 F HA -0.050 4.477 4.527 -0.000 0.000 0.299 130 F C 2.132 177.918 175.800 -0.023 0.000 1.097 130 F CA 1.701 59.680 58.000 -0.035 0.000 1.264 130 F CB -0.501 38.484 39.000 -0.024 0.000 1.001 130 F HN 0.012 nan 8.300 nan 0.000 0.479 131 G N 0.564 109.417 108.800 0.089 0.000 2.559 131 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.216 131 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.216 131 G C 1.339 176.207 174.900 -0.054 0.000 1.126 131 G CA 0.897 46.004 45.100 0.012 0.000 0.778 131 G HN 0.620 nan 8.290 nan 0.000 0.543 132 I N -2.404 118.132 120.570 -0.057 0.000 3.927 132 I HA 0.450 4.620 4.170 -0.000 0.000 0.332 132 I C 1.808 177.865 176.117 -0.101 0.000 1.485 132 I CA 0.025 61.301 61.300 -0.041 0.000 1.131 132 I CB 0.397 38.420 38.000 0.039 0.000 1.092 132 I HN -0.087 nan 8.210 nan 0.000 0.410 133 G N 1.638 110.317 108.800 -0.201 0.000 2.462 133 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.220 133 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.220 133 G C 1.407 176.221 174.900 -0.143 0.000 1.121 133 G CA 0.774 45.740 45.100 -0.224 0.000 0.758 133 G HN 0.578 nan 8.290 nan 0.000 0.559 134 G N -0.450 108.278 108.800 -0.119 0.000 2.920 134 G HA2 0.133 4.093 3.960 -0.000 0.000 0.208 134 G HA3 0.133 4.093 3.960 -0.000 0.000 0.208 134 G C 0.185 175.080 174.900 -0.008 0.000 1.159 134 G CA -0.356 44.706 45.100 -0.063 0.000 0.784 134 G HN 0.411 nan 8.290 nan 0.000 0.535 135 N N -0.106 118.605 118.700 0.019 0.000 2.399 135 N HA 0.523 5.263 4.740 -0.000 0.000 0.280 135 N C -0.822 174.785 175.510 0.162 0.000 1.008 135 N CA -0.446 52.653 53.050 0.081 0.000 0.894 135 N CB 2.355 40.898 38.487 0.094 0.000 1.273 135 N HN -0.067 nan 8.380 nan 0.000 0.486 136 L N 1.107 122.434 121.223 0.175 0.000 2.334 136 L HA 0.590 4.930 4.340 -0.000 0.000 0.277 136 L C -0.318 176.666 176.870 0.192 0.000 1.075 136 L CA -0.812 54.172 54.840 0.240 0.000 0.804 136 L CB 1.220 43.376 42.059 0.162 0.000 1.174 136 L HN 0.526 nan 8.230 nan 0.000 0.438 137 C N 3.329 122.699 119.300 0.116 0.000 2.482 137 C HA 0.441 4.901 4.460 -0.000 0.000 0.317 137 C C 1.272 176.166 174.990 -0.161 0.000 1.197 137 C CA -0.624 58.333 59.018 -0.101 0.000 1.432 137 C CB 1.592 29.141 27.740 -0.318 0.000 2.062 137 C HN 0.875 nan 8.230 nan 0.000 0.471 138 R N 2.343 122.797 120.500 -0.077 0.000 2.210 138 R HA 0.077 4.417 4.340 -0.000 0.000 0.203 138 R C 1.477 177.718 176.300 -0.099 0.000 1.010 138 R CA 0.939 56.997 56.100 -0.070 0.000 1.008 138 R CB -0.361 29.922 30.300 -0.029 0.000 0.923 138 R HN 0.880 nan 8.270 nan 0.000 0.469 139 C N -0.612 118.618 119.300 -0.116 0.000 2.525 139 C HA 0.056 4.516 4.460 -0.000 0.000 0.291 139 C C 2.503 177.405 174.990 -0.146 0.000 1.351 139 C CA 0.979 59.936 59.018 -0.102 0.000 1.771 139 C CB -0.317 27.380 27.740 -0.073 0.000 2.177 139 C HN 0.545 nan 8.230 nan 0.000 0.510 140 T N -2.544 111.874 114.554 -0.227 0.000 3.037 140 T HA 0.304 4.654 4.350 -0.000 0.000 0.252 140 T C 1.661 176.226 174.700 -0.225 0.000 1.073 140 T CA 1.306 63.261 62.100 -0.241 0.000 1.091 140 T CB -0.181 68.526 68.868 -0.268 0.000 0.935 140 T HN 0.867 nan 8.240 nan 0.000 0.488 141 G N 0.889 109.510 108.800 -0.298 0.000 2.166 141 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.260 141 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.260 141 G C 0.598 175.480 174.900 -0.030 0.000 0.986 141 G CA 0.592 45.599 45.100 -0.155 0.000 0.683 141 G HN 0.671 nan 8.290 nan 0.000 0.527 142 Y N -2.859 117.423 120.300 -0.031 0.000 4.155 142 Y HA -0.397 4.153 4.550 -0.000 0.000 0.345 142 Y C 2.075 177.945 175.900 -0.051 0.000 1.140 142 Y CA 2.596 60.677 58.100 -0.032 0.000 2.047 142 Y CB -1.728 36.726 38.460 -0.010 0.000 0.946 142 Y HN 0.563 nan 8.280 nan 0.000 0.456 143 Q N 0.661 120.504 119.800 0.072 0.000 2.096 143 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 143 Q C 1.527 177.514 176.000 -0.022 0.000 0.982 143 Q CA 2.077 57.899 55.803 0.031 0.000 0.850 143 Q CB -0.113 28.638 28.738 0.021 0.000 0.901 143 Q HN 0.615 nan 8.270 nan 0.000 0.422 144 N N -0.087 118.569 118.700 -0.074 0.000 2.409 144 N HA -0.009 4.731 4.740 -0.000 0.000 0.179 144 N C 1.525 176.904 175.510 -0.219 0.000 1.032 144 N CA 0.688 53.662 53.050 -0.128 0.000 0.898 144 N CB 0.015 38.409 38.487 -0.156 0.000 0.971 144 N HN 0.341 nan 8.380 nan 0.000 0.441 145 I N 0.041 120.486 120.570 -0.208 0.000 2.252 145 I HA -0.198 3.972 4.170 -0.000 0.000 0.245 145 I C 1.860 177.857 176.117 -0.200 0.000 1.102 145 I CA 0.725 61.838 61.300 -0.312 0.000 1.385 145 I CB -0.204 37.748 38.000 -0.079 0.000 1.064 145 I HN -0.090 nan 8.210 nan 0.000 0.414 146 V N 1.185 121.064 119.914 -0.060 0.000 2.332 146 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 146 V C 2.439 178.512 176.094 -0.036 0.000 1.055 146 V CA 1.878 64.165 62.300 -0.021 0.000 1.038 146 V CB -0.752 31.079 31.823 0.015 0.000 0.651 146 V HN 0.411 nan 8.190 nan 0.000 0.450 147 K N 0.293 120.659 120.400 -0.057 0.000 2.032 147 K HA -0.172 4.148 4.320 -0.000 0.000 0.209 147 K C 2.353 178.928 176.600 -0.043 0.000 1.048 147 K CA 1.561 57.829 56.287 -0.032 0.000 0.927 147 K CB -0.506 31.974 32.500 -0.033 0.000 0.712 147 K HN 0.478 nan 8.250 nan 0.000 0.441 148 A N 1.605 124.310 122.820 -0.192 0.000 1.908 148 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 148 A C 2.159 179.728 177.584 -0.026 0.000 1.181 148 A CA 1.491 53.380 52.037 -0.247 0.000 0.627 148 A CB -0.652 17.852 19.000 -0.827 0.000 0.818 148 A HN 0.202 nan 8.150 nan 0.000 0.445 149 I N -0.797 119.753 120.570 -0.033 0.000 2.252 149 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 149 I C 2.753 178.932 176.117 0.103 0.000 1.102 149 I CA 1.440 62.797 61.300 0.096 0.000 1.385 149 I CB -0.412 37.644 38.000 0.092 0.000 1.064 149 I HN 0.423 nan 8.210 nan 0.000 0.414 150 Q N -0.375 119.471 119.800 0.077 0.000 2.124 150 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 150 Q C 2.116 178.178 176.000 0.103 0.000 0.977 150 Q CA 1.747 57.595 55.803 0.075 0.000 0.850 150 Q CB -0.276 28.496 28.738 0.056 0.000 0.901 150 Q HN 0.536 nan 8.270 nan 0.000 0.429 151 Y N 0.810 121.114 120.300 0.007 0.000 2.163 151 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 151 Y C 2.197 178.118 175.900 0.035 0.000 1.136 151 Y CA 1.360 59.470 58.100 0.017 0.000 1.147 151 Y CB -0.373 38.094 38.460 0.011 0.000 0.987 151 Y HN 0.071 nan 8.280 nan 0.000 0.509 152 A N 0.609 123.611 122.820 0.304 0.000 1.877 152 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 152 A C 2.438 180.076 177.584 0.089 0.000 1.186 152 A CA 1.950 54.121 52.037 0.223 0.000 0.620 152 A CB -1.562 17.583 19.000 0.241 0.000 0.822 152 A HN 0.614 nan 8.150 nan 0.000 0.443 153 A N -0.091 122.772 122.820 0.071 0.000 1.908 153 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 153 A C 2.504 180.082 177.584 -0.010 0.000 1.181 153 A CA 2.328 54.385 52.037 0.032 0.000 0.627 153 A CB -1.034 17.986 19.000 0.034 0.000 0.818 153 A HN 1.108 nan 8.150 nan 0.000 0.445 154 A N -0.395 122.396 122.820 -0.049 0.000 1.930 154 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 154 A C 2.128 179.644 177.584 -0.114 0.000 1.175 154 A CA 1.986 53.968 52.037 -0.093 0.000 0.627 154 A CB -0.414 18.500 19.000 -0.143 0.000 0.815 154 A HN 0.593 nan 8.150 nan 0.000 0.443 155 K N -0.197 120.116 120.400 -0.145 0.000 2.025 155 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 155 K C 1.783 178.361 176.600 -0.036 0.000 1.049 155 K CA 1.507 57.729 56.287 -0.110 0.000 0.933 155 K CB -0.318 32.119 32.500 -0.105 0.000 0.714 155 K HN 0.460 nan 8.250 nan 0.000 0.438 156 I N 1.702 122.269 120.570 -0.006 0.000 2.286 156 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 156 I C 1.432 177.547 176.117 -0.002 0.000 1.115 156 I CA 1.037 62.344 61.300 0.010 0.000 1.392 156 I CB -0.320 37.697 38.000 0.028 0.000 1.065 156 I HN 0.222 nan 8.210 nan 0.000 0.418 157 N N 0.812 119.504 118.700 -0.013 0.000 2.494 157 N HA -0.039 4.701 4.740 -0.000 0.000 0.182 157 N C 1.655 177.154 175.510 -0.019 0.000 1.076 157 N CA 0.978 54.020 53.050 -0.014 0.000 0.908 157 N CB -0.143 38.335 38.487 -0.015 0.000 0.967 157 N HN 0.374 nan 8.380 nan 0.000 0.449 158 G N -0.609 108.175 108.800 -0.026 0.000 2.838 158 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.210 158 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.210 158 G C 1.528 176.418 174.900 -0.015 0.000 1.153 158 G CA -0.054 45.031 45.100 -0.025 0.000 0.778 158 G HN 0.088 nan 8.290 nan 0.000 0.539 159 V N 1.671 121.580 119.914 -0.009 0.000 2.233 159 V HA -0.053 4.067 4.120 -0.000 0.000 0.247 159 V C 0.210 176.303 176.094 -0.002 0.000 1.050 159 V CA 1.201 63.499 62.300 -0.002 0.000 1.010 159 V CB -1.408 30.418 31.823 0.005 0.000 0.637 159 V HN 0.293 nan 8.190 nan 0.000 0.444 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.099 63.100 -0.001 0.000 0.800 160 P CB 0.000 31.699 31.700 -0.002 0.000 0.726